Add files using upload-large-folder tool

.venv_haddock/lib/python3.12/site-packages/biopython-1.87.dist-info/licenses/LICENSE.rst

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+Biopython is currently released under the "Biopython License Agreement"
+(given in full below). Unless stated otherwise in individual file headers,
+all Biopython's files are under the "Biopython License Agreement".
+
+Some files are explicitly dual licensed under your choice of the
+"Biopython License Agreement" or the "BSD 3-Clause License" (both given
+in full below). This is with the intention of later offering all of
+Biopython under this dual licensing approach.
+
+
+------------------------------------------------------------------------------
+
+
+Biopython License Agreement
+---------------------------
+
+Permission to use, copy, modify, and distribute this software and its
+documentation with or without modifications and for any purpose and
+without fee is hereby granted, provided that any copyright notices
+appear in all copies and that both those copyright notices and this
+permission notice appear in supporting documentation, and that the
+names of the contributors or copyright holders not be used in
+advertising or publicity pertaining to distribution of the software
+without specific prior permission.
+
+THE CONTRIBUTORS AND COPYRIGHT HOLDERS OF THIS SOFTWARE DISCLAIM ALL
+WARRANTIES WITH REGARD TO THIS SOFTWARE, INCLUDING ALL IMPLIED
+WARRANTIES OF MERCHANTABILITY AND FITNESS, IN NO EVENT SHALL THE
+CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY SPECIAL, INDIRECT
+OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS
+OF USE, DATA OR PROFITS, WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE
+OR OTHER TORTIOUS ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE
+OR PERFORMANCE OF THIS SOFTWARE.
+
+
+------------------------------------------------------------------------------
+
+
+BSD 3-Clause License
+--------------------
+
+Copyright (c) 1999-2025, The Biopython Contributors
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice,
+   this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors
+   may be used to endorse or promote products derived from this software
+   without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

.venv_haddock/lib/python3.12/site-packages/haddock/clis/re/__init__.py

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+

.venv_haddock/lib/python3.12/site-packages/haddock/clis/re/clustfcc.py

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+"""haddock3-re clustfcc subcommand."""
+
+import shutil
+from pathlib import Path
+
+from haddock import log
+from haddock.core.defaults import INTERACTIVE_RE_SUFFIX
+from haddock.core.typing import Union
+from haddock.gear.config import load as read_config
+from haddock.gear.config import save as save_config
+from haddock.libs.libclust import (
+    add_cluster_info,
+    get_cluster_matrix_plot_clt_dt,
+    plot_cluster_matrix,
+    rank_clusters,
+    write_structure_list,
+    )
+from haddock.libs.libfcc import create_elements, load_matrix
+from haddock.libs.libinteractive import look_for_capri, rewrite_capri_tables
+from haddock.libs.libontology import ModuleIO
+from haddock.modules.analysis.clustfcc.clustfcc import (
+    get_cluster_centers,
+    iterate_clustering,
+    write_clusters,
+    write_clustfcc_file,
+    )
+
+
+def add_clustfcc_arguments(clustfcc_subcommand):
+    """Add arguments to the clustfcc subcommand."""
+    clustfcc_subcommand.add_argument(
+        "clustfcc_dir",
+        help="The clustfcc directory to recluster.",
+    )
+
+    clustfcc_subcommand.add_argument(
+        "-f",
+        "--clust_cutoff",
+        help="Minimum fraction of common contacts to be considered in a cluster.",  # noqa: E501
+        required=False,
+        type=float,
+    )
+
+    clustfcc_subcommand.add_argument(
+        "-s",
+        "--strictness",
+        help="Strictness factor.",
+        required=False,
+        type=float,
+    )
+
+    clustfcc_subcommand.add_argument(
+        "-t",
+        "--min_population",
+        help="Clustering population threshold.",
+        required=False,
+        type=int,
+    )
+
+    clustfcc_subcommand.add_argument(
+        "-p",
+        "--plot_matrix",
+        help="Generate the matrix plot with the clusters.",
+        required=False,
+        default=False,
+        action="store_true",
+    )
+
+    return clustfcc_subcommand
+
+
+def reclustfcc(
+    clustfcc_dir: str,
+    clust_cutoff: Union[bool, float] = None,
+    strictness: Union[bool, float] = None,
+    min_population: Union[bool, int] = None,
+    plot_matrix: bool = True,
+) -> Path:
+    """
+    Recluster the models in the clustfcc directory.
+
+    Parameters
+    ----------
+    clustfcc_dir : str
+        Path to the clustfcc directory.
+
+    clust_cutoff : Union[bool, float]
+        Fraction of common contacts to not be considered a singleton model.
+
+    strictness : Union[bool, float]
+        Fraction of common contacts to be considered to be part of the same
+         cluster.
+
+    min_population : Union[bool, int]
+        Minimum cluster population.
+
+    plot_matrix : bool
+        Should the corresponding matrix plot be generated.
+
+    Returns
+    -------
+    outdir : Path
+        Path to the interactive directory.
+    """
+    log.info(f"Reclustering {clustfcc_dir}")
+
+    # create the interactive folder
+    run_dir = Path(clustfcc_dir).parent
+    clustfcc_name = Path(clustfcc_dir).name
+    outdir = Path(run_dir, f"{clustfcc_name}_{INTERACTIVE_RE_SUFFIX}")
+    outdir.mkdir(exist_ok=True)
+
+    # create an io object
+    io = ModuleIO()
+    filename = Path(clustfcc_dir, "io.json")
+    io.load(filename)
+    models = io.input
+    # copying io.json to the new directory
+    shutil.copy(filename, Path(outdir, "io.json"))
+
+    # load the original clustering parameters via json
+    clustfcc_params = read_config(Path(clustfcc_dir, "params.cfg"))
+    key = list(clustfcc_params["final_cfg"].keys())[0]
+    clustfcc_params = clustfcc_params["final_cfg"][key]
+    log.info(f"Previous clustering parameters: {clustfcc_params}")
+
+    # adjust the parameters
+    if clust_cutoff is not None:
+        clustfcc_params["clust_cutoff"] = clust_cutoff
+    if strictness is not None:
+        clustfcc_params["strictness"] = strictness
+    if min_population is not None:
+        clustfcc_params["min_population"] = min_population
+    clustfcc_params["plot_matrix"] = plot_matrix
+
+    matrix = load_matrix(Path(clustfcc_dir, "fcc.matrix"))
+    # load the fcc matrix
+    pool = create_elements(
+        matrix,
+        clustfcc_params["clust_cutoff"],
+        clustfcc_params["strictness"],
+    )
+
+    # iterate clustering until at least one cluster is found
+    clusters, min_population = iterate_clustering(
+        pool, clustfcc_params["min_population"]
+    )
+    clustfcc_params["min_population"] = min_population
+    log.info(f"Updated clustering parameters: {clustfcc_params}")
+
+    # Prepare output and read the elements
+    clt_dic = {}
+    if clusters:
+        write_clusters(clusters, out_filename=Path(outdir, "cluster.out"))
+
+        # Get the cluster centers
+        clt_dic, clt_centers = get_cluster_centers(clusters, models)
+
+        _score_dic, sorted_score_dic = rank_clusters(clt_dic, min_population)
+
+        output_models = add_cluster_info(sorted_score_dic, clt_dic)
+
+        # Write unclustered structures
+        write_structure_list(
+            models, output_models, out_fname=Path(outdir, "clustfcc.tsv")
+        )
+
+        write_clustfcc_file(
+            clusters,
+            clt_centers,
+            clt_dic,
+            clustfcc_params,
+            sorted_score_dic,
+            output_fname=Path(outdir, "clustfcc.txt"),
+        )
+
+        save_config(clustfcc_params, Path(outdir, "params.cfg"))
+
+        # analysis
+        clustfcc_id = int(clustfcc_name.split("_")[0])
+        caprieval_folder = look_for_capri(run_dir, clustfcc_id)
+        if caprieval_folder:
+            log.info("Rewriting capri tables")
+            rewrite_capri_tables(caprieval_folder, clt_dic, outdir)
+
+    else:
+        output_models = models
+
+    # Generate matrix plot
+    if clustfcc_params["plot_matrix"]:
+        log.info("Generating graphical representation of the clusters.")
+        # Obtain final models indices
+        final_order_idx, labels, cluster_ids = [], [], []
+        for pdb in output_models:
+            final_order_idx.append(models.index(pdb))
+            labels.append(pdb.file_name.replace(".pdb", ""))
+            cluster_ids.append(pdb.clt_id)
+        # Get custom cluster data
+        matrix_cluster_dt, cluster_limits = get_cluster_matrix_plot_clt_dt(cluster_ids)
+        # Define output filename
+        html_matrix_basepath = Path(outdir, "fcc_matrix")
+        # Plot matrix
+        html_matrixpath = plot_cluster_matrix(
+            Path(clustfcc_dir, "fcc.matrix"),
+            final_order_idx,
+            labels,
+            dttype="FCC",
+            diag_fill=1,
+            output_fname=html_matrix_basepath,
+            matrix_cluster_dt=matrix_cluster_dt,
+            cluster_limits=cluster_limits,
+        )
+        log.info(f"Plotting matrix in {html_matrixpath}")
+
+    return outdir

.venv_haddock/lib/python3.12/site-packages/haddock/clis/re/clustrmsd.py

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+"""haddock3-re clustrmsd subcommand."""
+from pathlib import Path
+import numpy as np
+
+from haddock import log
+from haddock.core.defaults import INTERACTIVE_RE_SUFFIX
+from haddock.core.typing import Union, Optional
+from haddock.gear.config import load as read_config
+from haddock.gear.config import save as save_config
+from haddock.modules import get_module_steps_folders
+from haddock.libs.libclust import (
+    add_cluster_info,
+    clustrmsd_tolerance_params,
+    get_cluster_matrix_plot_clt_dt,
+    plot_cluster_matrix,
+    rank_clusters,
+    write_structure_list,
+    )
+from haddock.libs.libinteractive import look_for_capri, rewrite_capri_tables
+from haddock.libs.libontology import ModuleIO
+from haddock.modules.analysis.clustrmsd.clustrmsd import (
+    get_clusters,
+    get_matrix_path,
+    iterate_min_population,
+    order_clusters,
+    write_clusters,
+    write_clustrmsd_file,
+    )
+
+
+def add_clustrmsd_arguments(clustrmsd_subcommand):
+    """Add arguments to the clustrmsd subcommand."""
+    clustrmsd_subcommand.add_argument(
+        "clustrmsd_dir",
+        help="The clustrmsd directory to recluster.",
+        )
+    
+    clustrmsd_subcommand.add_argument(
+        "-n",
+        "--n_clusters",
+        help="number of clusters to generate.",
+        required=False,
+        type=int,
+        )
+    
+    clustrmsd_subcommand.add_argument(
+        "-d",
+        "--clust_cutoff",
+        help="clustering cutoff distance.",
+        required=False,
+        type=float,
+        )
+    
+    clustrmsd_subcommand.add_argument(
+        "-t",
+        "--min_population",
+        help="minimum cluster population.",
+        required=False,
+        type=int,
+        )
+    
+    clustrmsd_subcommand.add_argument(
+        "-p",
+        "--plot_matrix",
+        help="Generate the matrix plot with the clusters.",
+        required=False,
+        default=False,
+        action='store_true',
+        )
+
+    return clustrmsd_subcommand
+
+
+def reclustrmsd(
+        clustrmsd_dir: str,
+        n_clusters: Union[bool, int] = None,
+        clust_cutoff: Union[bool, float] = None,
+        min_population: Union[bool, int] = None,
+        plot_matrix: bool = True,
+        ) -> Path:
+    """
+    Recluster the models in the clustrmsd directory.
+    
+    Parameters
+    ----------
+    clustrmsd_dir : str
+        Path to the clustrmsd directory.
+    
+    n_clusters : Union[bool, int]
+        Number of clusters to generate.
+    
+    clust_cutoff : Union[bool, float]
+        Clustering cutoff distance.
+    
+    min_population : Union[bool, int]
+        Cluster population min_population.
+    
+    plot_matrix : bool
+        Should the corresponding matrix plot be generated.
+    
+    Returns
+    -------
+    outdir : Path
+        Path to the interactive directory.
+    """
+    log.info(f"Reclustering {clustrmsd_dir}")
+
+    run_dir = Path(clustrmsd_dir).parent
+    clustrmsd_name = Path(clustrmsd_dir).name
+    # create the interactive folder
+    outdir = Path(run_dir, f"{clustrmsd_name}_{INTERACTIVE_RE_SUFFIX}")
+    outdir.mkdir(exist_ok=True)
+
+    # create an io object
+    io = ModuleIO()
+    filename = Path(clustrmsd_dir, "io.json")
+    io.load(filename)
+    models = io.input
+
+    # load the original clustering parameters via json
+    clustrmsd_params = read_config(Path(clustrmsd_dir, "params.cfg"))
+    key = list(clustrmsd_params['final_cfg'].keys())[0]
+    clustrmsd_params = clustrmsd_params['final_cfg'][key]
+    log.info(f"Previous clustering parameters: {clustrmsd_params}")
+
+    # setting previous tolerance, just in case no new parameters are given
+    tolerance_param_name, tolerance = clustrmsd_tolerance_params(
+        clustrmsd_params,
+        )
+
+    # adjust the parameters
+    if n_clusters is not None:
+        clustrmsd_params["n_clusters"] = n_clusters
+        clustrmsd_params["criterion"] = "maxclust"
+        tolerance = n_clusters
+    else:
+        if clust_cutoff is not None:
+            clustrmsd_params["clust_cutoff"] = clust_cutoff
+            clustrmsd_params["criterion"] = "distance"
+            tolerance = clust_cutoff
+    
+    if min_population is not None:
+        clustrmsd_params["min_population"] = min_population
+
+    clustrmsd_params["plot_matrix"] = plot_matrix
+
+    log.info(
+        f"Clustering with {tolerance_param_name} = {tolerance}, "
+        f"and criterion {clustrmsd_params['criterion']}"
+        )
+    
+    # load the clustering dendrogram
+    dendrogram = np.loadtxt(Path(clustrmsd_dir, "dendrogram.txt"))
+
+    # get the clusters
+    cluster_arr = get_clusters(
+        dendrogram,
+        tolerance,
+        clustrmsd_params["criterion"],
+        )
+    log.info(f"clusters {cluster_arr}")
+
+    if clustrmsd_params['criterion'] == "distance":
+        cluster_arr, min_population = iterate_min_population(
+            cluster_arr,
+            clustrmsd_params['min_population']
+            )
+        clustrmsd_params['min_population'] = min_population
+    log.info(f"Updated clustering parameters = {clustrmsd_params}")
+    
+    # processing the clusters
+    clusters, cluster_arr = order_clusters(cluster_arr)
+    log.info(f"clusters = {clusters}")
+    log.info(f"cluster_arr = {cluster_arr}")
+
+    clt_dic, cluster_centers = write_clusters(
+        clusters,
+        cluster_arr,
+        models,
+        out_filename=Path(outdir, "cluster.out"),
+        rmsd_matrix=None,
+        centers=False
+        )
+
+    score_dic, sorted_score_dic = rank_clusters(
+        clt_dic,
+        clustrmsd_params["min_population"]
+        )
+    
+    output_models = add_cluster_info(sorted_score_dic, clt_dic)
+    
+    write_structure_list(
+        models,
+        output_models,
+        out_fname=Path(outdir, "clustrmsd.tsv"),
+        )
+    
+    write_clustrmsd_file(
+        clusters,
+        clt_dic,
+        cluster_centers,
+        score_dic,
+        sorted_score_dic,
+        clustrmsd_params,
+        output_fname=Path(outdir, "clustrmsd.txt"),
+        )
+    
+    # Draw the matrix
+    if clustrmsd_params["plot_matrix"]:
+        if not (matrix_json_path := search_previousstep_matrix(clustrmsd_dir)):
+            log.warn(
+                "Could not find the rmsd matrix in previous step."
+                " Unable to produce a graph out of it!"
+                )
+        else:
+            log.info("Generating graphical representation of the clusters.")
+            matrix_io = ModuleIO()
+            matrix_io.load(matrix_json_path)
+            # Obtain final models indices
+            final_order_idx, labels, cluster_ids = [], [], []
+            for pdb in output_models:
+                final_order_idx.append(models.index(pdb))
+                labels.append(pdb.file_name.replace('.pdb', ''))
+                cluster_ids.append(pdb.clt_id)
+            # Get custom cluster data
+            matrix_cluster_dt, cluster_limits = get_cluster_matrix_plot_clt_dt(
+                cluster_ids
+                )
+            # Define output filename
+            html_matrix_basepath = Path(outdir, 'rmsd_matrix')
+            # Plot matrix
+            html_matrixpath = plot_cluster_matrix(
+                get_matrix_path(matrix_io.input[0]),
+                final_order_idx,
+                labels,
+                dttype='RMSD(Å)',
+                reverse=True,
+                diag_fill=0,
+                output_fname=html_matrix_basepath,
+                matrix_cluster_dt=matrix_cluster_dt,
+                cluster_limits=cluster_limits,
+                )
+            log.info(f"Plotting matrix in {html_matrixpath}")
+
+    # save the io.json file
+    io.save(outdir)
+
+    # save the updated parameters in a json file
+    save_config(clustrmsd_params, Path(outdir, "params.cfg"))
+
+    # analysis
+    clustrmsd_id = int(clustrmsd_name.split("_")[0])
+    caprieval_folder = look_for_capri(run_dir, clustrmsd_id)
+    if caprieval_folder:
+        log.info("Rewriting capri tables")
+        rewrite_capri_tables(caprieval_folder, clt_dic, outdir)
+
+    return outdir
+
+
+def search_previousstep_matrix(clustrmsd_dir: str) -> Optional[Path]:
+    """Retrieve the path of the previous step matrix_json file.
+
+    Parameters
+    ----------
+    clustrmsd_dir : str
+        Path to the clustrmsd directory.
+
+    Returns
+    -------
+    matrix_json : Optional[Path]
+        Path to the matrix_json file.
+    """
+    # Compute previous step index
+    previous_step_ind = int(str(Path(clustrmsd_dir).name).split('_')[0]) - 1
+    workflow_dir = Path(clustrmsd_dir).parent
+    # Try to get previous step directory name
+    try:
+        previous_steps = get_module_steps_folders(
+            workflow_dir,
+            [previous_step_ind],
+            )
+        previous_step = previous_steps[0]
+    except IndexError:
+        return None
+    else:
+        matrix_json = Path(workflow_dir, previous_step, "rmsd_matrix.json")
+        if matrix_json.exists():
+            return matrix_json

.venv_haddock/lib/python3.12/site-packages/haddock/clis/re/score.py

@@ -0,0 +1,148 @@
+"""haddock3-re score subcommand."""
+import json
+from pathlib import Path
+import sys
+
+from haddock import log
+from haddock.core.defaults import INTERACTIVE_RE_SUFFIX
+from haddock.core.typing import Union
+from haddock.libs.libinteractive import handle_ss_file, handle_clt_file
+from haddock.libs.libplots import read_capri_table
+
+
+def add_rescore_arguments(rescore_subcommand):
+    """Add arguments to the score subcommand."""
+    rescore_subcommand.add_argument(
+        "capri_dir",
+        help="The caprieval directory to rescore.",
+        )
+
+    rescore_subcommand.add_argument(
+        "-e",
+        "--w_elec",
+        help="weight of the electrostatic component.",
+        required=False,
+        type=float,
+        )
+
+    rescore_subcommand.add_argument(
+        "-w",
+        "--w_vdw",
+        help="weight of the van-der-Waals component.",
+        required=False,
+        type=float,
+        )
+
+    rescore_subcommand.add_argument(
+        "-d",
+        "--w_desolv",
+        help="weight of the desolvation component.",
+        required=False,
+        type=float,
+        )
+
+    rescore_subcommand.add_argument(
+        "-b",
+        "--w_bsa",
+        help="weight of the BSA component.",
+        required=False,
+        type=float,
+        )
+
+    rescore_subcommand.add_argument(
+        "-a",
+        "--w_air",
+        help="weight of the AIR component.",
+        required=False,
+        type=float,
+        )
+
+    return rescore_subcommand
+
+
+ANA_FOLDER = "interactive"  # name of the analysis folder
+
+
+def rescore(
+        capri_dir: Union[str, Path],
+        w_elec: Union[bool, float] = None,
+        w_vdw: Union[bool, float] = None,
+        w_desolv: Union[bool, float] = None,
+        w_bsa: Union[bool, float] = None,
+        w_air: Union[bool, float] = None,
+        ) -> Path:
+    """Rescore the CAPRI models."""
+    log.info(f"Rescoring {capri_dir}")
+    # load the scoring pars via json
+    weights_filename = Path(capri_dir, "weights_params.json")
+    if not weights_filename.exists():
+        log.error(f"weights file {weights_filename} not found. Exiting.")
+        sys.exit(1)
+    scoring_pars = json.load(open(weights_filename, "r"))
+    log.info(f"Previous scoring parameters: {scoring_pars}")
+    if w_elec is not None:
+        scoring_pars.update({"w_elec": w_elec})
+    if w_vdw is not None:
+        scoring_pars.update({"w_vdw": w_vdw})
+    if w_desolv is not None:
+        scoring_pars.update({"w_desolv": w_desolv})
+    if w_bsa is not None:
+        scoring_pars.update({"w_bsa": w_bsa})
+    if w_air is not None:
+        scoring_pars.update({"w_air": w_air})
+
+    log.info(f"Rescoring parameters: {scoring_pars}")
+
+    capri_ss = Path(capri_dir, "capri_ss.tsv")
+    capri_clt = Path(capri_dir, "capri_clt.tsv")
+    if not capri_ss.exists() or not capri_clt.exists():
+        log.error("capri_ss.tsv or capri_clt.tsv not found. Exiting.")
+        sys.exit(1)
+    # ss file
+    df_ss = read_capri_table(capri_ss)
+    # now we want to rewrite the score parameter
+    new_scores = scoring_pars["w_vdw"] * df_ss["vdw"] + \
+        scoring_pars["w_elec"] * df_ss["elec"] + \
+        scoring_pars["w_bsa"] * df_ss["bsa"] + \
+        scoring_pars["w_desolv"] * df_ss["desolv"] + \
+        scoring_pars["w_air"] * df_ss["air"]
+
+    df_ss["score"] = new_scores
+    
+    # now we want to write the new capri_ss.tsv file
+    run_dir = Path(capri_dir).parent
+    capri_name = Path(capri_dir).name
+    
+    # create the interactive folder
+    outdir = Path(run_dir, f"{capri_name}_{INTERACTIVE_RE_SUFFIX}")
+    outdir.mkdir(exist_ok=True)
+
+    # handle ss file first
+    df_ss, clt_ranks_dict = handle_ss_file(df_ss)
+    capri_ss_file = Path(outdir, "capri_ss.tsv")
+    log.info(f"Saving capri_ss file to {capri_ss_file}")
+    df_ss.to_csv(capri_ss_file, sep="\t", index=False, float_format="%.3f")
+
+    df_clt = handle_clt_file(df_ss, clt_ranks_dict)
+    capri_clt_file = Path(outdir, "capri_clt.tsv")
+    df_clt.to_csv(
+            capri_clt_file,
+            sep="\t",
+            index=False,
+            float_format="%.3f",
+            )
+
+    # Write the latest parameters file
+    # define output fname
+    rescoring_params_fname = Path(outdir, "weights_params.json")
+    # write json file
+    with open(rescoring_params_fname, 'w', encoding='utf-8') as jsonf:
+        json.dump(
+            scoring_pars,
+            jsonf,
+            indent=4,
+            )
+    log.info(f"new rescoring parameters written in: {rescoring_params_fname}")
+
+    # return path to the new interactive folder
+    return outdir

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/active_passive_to_ambig.py

@@ -0,0 +1,75 @@
+"""haddock3-restraints active_passive_to_ambig subcommand.
+
+Given two files containing active (in the first line) and passive (second line)
+ residues to be used by HADDOCK, this command gives in output the corresponding
+ ambig.tbl file.
+
+Usage:
+    haddock3-restraints active_passive_to_ambig file_actpass_one file_actpass_two [--segid-one] [--segid-two]
+
+An example content for file_actpass_one is
+    72 73 74 75 81 83 84 89 90 92 94 96 97 98 115 116 117
+    3 24 46 47 48 50 66 76 77 79 80 82 86 87 88 91 93 95 118 119 120
+"""
+from haddock.libs.librestraints import active_passive_to_ambig, parse_actpass_file
+
+
+def add_actpass_to_ambig_arguments(actpass_to_ambig_subcommand):
+    """Add arguments to the score subcommand."""
+    actpass_to_ambig_subcommand.add_argument(
+        "actpass_one",
+        type=str,
+        help="First actpass file",
+        )
+
+    actpass_to_ambig_subcommand.add_argument(
+        "actpass_two",
+        type=str,
+        help="Second actpass file",
+        )
+
+    actpass_to_ambig_subcommand.add_argument(
+        "--segid-one",
+        type=str,
+        help="Segid to use for the first model",
+        default="A"
+        )
+    
+    actpass_to_ambig_subcommand.add_argument(
+        "--segid-two",
+        type=str,
+        help="Segid to use for the second model",
+        default="B"
+        )
+
+    return actpass_to_ambig_subcommand
+
+
+def actpass_to_ambig(actpass_one, actpass_two, segid_one, segid_two):
+    """Generate ambig from two actpass files.
+    
+    Parameters
+    ----------
+    actpass_one : str
+        path to first actpass file
+    
+    actpass_two : str
+        path to second actpass file
+    
+    segid_one : str
+        segid to use for the first model
+    
+    segid_two : str
+        segid to use for the second model
+    """
+    active1, passive1 = parse_actpass_file(actpass_one)
+    active2, passive2 = parse_actpass_file(actpass_two)
+    # Check if there are active residues in at least one of the two files
+    if active1 == [] and active2 == []:
+        raise ValueError(
+            f"No active residues found in {actpass_one} and {actpass_two}. "
+             "No restraints will be generated."
+            )
+    active_passive_to_ambig(active1, passive1, active2, passive2, segid_one, segid_two)
+    
+    return

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/calc_accessibility.py

@@ -0,0 +1,309 @@
+"""haddock3-restraints calc_accessibility subcommand.
+
+Given a pdb file, it will calculate the relative accessibility of
+the side chains and return a list of surface exposed residues.
+
+Nucleic acids bases are considered to be always accessible.
+
+Usage:
+    haddock3-restraints calc_accessibility
+        <input_pdb_file>            Path to a PDB file to analyse
+        [-c <cutoff>]               Relative side-chain accessibility cutoff
+        [--log_level <log_level>]   DEBUG, INFO, WARNING, ERROR, or CRITICAL
+        [--export_to_actpass]       Flag to export accessible resiudes
+        [--probe_radius <probe_radius>]   Probe radius for the accessibility calculation
+"""
+
+
+import logging
+import os
+from pathlib import Path
+from freesasa import Structure
+
+from haddock.core.typing import Union
+from haddock.libs.librestraints import DEFAULT_PROBE_RADIUS, REL_ASA
+
+
+# As this script is a subcommand of the `haddock3-restraints` cli,
+# it requires its own options and arguments that are managed here.
+def add_calc_accessibility_arguments(calc_accessibility_subcommand):
+    """Add arguments to the calc_accessibility subcommand."""
+    calc_accessibility_subcommand.add_argument(
+        "input_pdb_file",
+        type=str,
+        help="input PDB structure.",
+        )
+
+    calc_accessibility_subcommand.add_argument(
+        "-c",
+        "--cutoff",
+        help="Relative cutoff for sidechain accessibility",
+        required=False,
+        default=0.4,
+        type=float,
+        )
+    
+    calc_accessibility_subcommand.add_argument(
+        "--log_level",
+        default='INFO',
+        choices=('DEBUG', 'INFO', 'WARNING', 'ERROR', 'CRITICAL'),
+        help="Logging level",
+        required=False,
+        )
+    
+    calc_accessibility_subcommand.add_argument(
+        "--export_to_actpass",
+        default=False,
+        action="store_true",
+        help="Export the exposed residues as passive to an actpass file",
+        required=False,
+        )
+    
+    calc_accessibility_subcommand.add_argument(
+        "--probe_radius",
+        default=DEFAULT_PROBE_RADIUS,
+        type=float,
+        help="Probe radius for the accessibility calculation",
+        required=False,
+        )
+
+    return calc_accessibility_subcommand
+
+
+##########################################################
+# Define set of resiudes / bases handeled by this script #
+##########################################################
+DEFAULT_BASES = ["DA", "DC", "DG", "DT", "A", "C", "G", "U"]
+MODIFIED_BASES = ["DJ"]
+STANDARD_AA = [
+    'ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HIS', 'ILE',
+    'LEU', 'LYS', 'MET', 'PHE', 'PRO', 'SER', 'THR', 'TRP', 'TYR', 'VAL',
+    ]
+MODIFIED_AA = [
+    'ACE', 'ALY', 'ASH', 'CFE', 'CHX', 'CSP', 'CTN', 'CYC', 'CYF', 'CYM',
+    'DDZ', 'DUM', 'GLH', 'HLY', 'HYP', 'M3L', 'MLY', 'MLZ', 'MSE', 'NEP',
+    'PNS', 'PTR', 'SEP', 'TOP', 'TYP', 'TYS',
+    ]  # , 'THP'='TOP'?
+VALID_AA = STANDARD_AA + MODIFIED_AA
+VALID_BASES = DEFAULT_BASES + MODIFIED_BASES
+VALID_IONS = [
+    "LI", "F", "NA", "MG", "AL", "CL", "K", "CA", "V", "CR", "MN", "FE", "NI",
+    "CO", "CU", "ZN", "BR", "KR", "SR", "MO", "AG", "CD", "I", "CS", "HO",
+    "YB", "OS", "IR", "PT", "AU", "HG", "PB",
+    ]
+
+
+def get_accessibility(
+        pdb_f: Union[Path, str],
+        probe_radius: float = DEFAULT_PROBE_RADIUS,
+        ) -> dict[str, dict[int, dict[str, float]]]:
+    """Compute per-residue accessibility values.
+    
+    Calls `FreeSASA <https://freesasa.github.io/>`_ using its Python API
+    and returns per-residue accessibility values.
+
+    Parameters
+    ----------
+    pdb_f : Union[Path, str]
+        Path to the PDB file of interest.
+    
+    Return
+    ------
+    resid_access : dict[str, dict[int, dict[str, float]]]
+        Dictionary containing a list of accessible residues for each chain(s).
+    """
+    naccess_unsupported_aa = ['HEC', 'TIP', 'ACE', 'THP', 'HEB', 'CTN']
+    logging.info("Calculate accessibility...")
+    try:
+        from freesasa import Classifier, calc, Parameters
+    except ImportError as err:
+        logging.error("calc_accessibility requires the 'freesasa' Python API")
+        raise ImportError(err)
+
+    # Initiate data holders
+    asa_data: dict[tuple[str, str, int, str], float] = {}
+    rsa_data: dict[tuple[str, str, int], float] = {}
+    rel_main_chain: dict[tuple[str, str, int], float] = {}
+    rel_side_chain: dict[tuple[str, str, int], float] = {}
+    # Point relative asa data
+    _rsa = REL_ASA['total']
+    _rsa_bb = REL_ASA['bb']
+    _rsa_sc = REL_ASA['sc']
+
+    # Workaround to get relative accessibility values for Nucleic Acids
+    #  -> will always be accessible !
+    for na in VALID_BASES:
+        _rsa[na] = 1
+        _rsa_bb[na] = 1
+        _rsa_sc[na] = 1
+
+    _script_path = '/'.join(os.path.realpath(__file__).split('/')[:-1])
+    config_path = _script_path + '/naccess.config'
+    classifier = Classifier(config_path)
+
+    struct = Structure(pdb_f, classifier, options={})
+    struct.setRadiiWithClassifier(classifier)
+    # if the probe_radius is different from the default value
+    # we need to redefine the parameters
+    if probe_radius != DEFAULT_PROBE_RADIUS:
+        new_parameters = Parameters(
+            {
+                'algorithm': 'LeeRichards',
+                'probe-radius': probe_radius,
+                'n-points': Parameters.defaultParameters['n-points'],
+                'n-slices': Parameters.defaultParameters['n-slices'],
+                'n-threads': Parameters.defaultParameters['n-threads'],
+                }
+            )
+        result = calc(struct, parameters=new_parameters)
+    else:
+        result = calc(struct)
+
+    # iterate over all atoms to get SASA and residue name
+    for idx in range(struct.nAtoms()):
+        atname = struct.atomName(idx).strip()
+        resname = struct.residueName(idx).strip()
+        resid = int(struct.residueNumber(idx))
+        chain = struct.chainLabel(idx)
+        at_uid = (chain, resname, resid, atname)
+        res_uid = (chain, resname, resid)
+
+        asa = result.atomArea(idx)
+        asa_data[at_uid] = asa
+        # add asa to residue
+        rsa_data[res_uid] = rsa_data.get(res_uid, 0) + asa
+
+        # If residue name is unknown, this is probably an ion,
+        #  set a relative accessibility of -1
+        if resname not in _rsa and (
+                resname not in VALID_AA + VALID_BASES
+                or resname[:2] in VALID_IONS
+                or resname in naccess_unsupported_aa
+                ):
+            logging.warning(f"UPDATED RSA for {resname}")
+            _rsa[resname] = -1
+            _rsa_bb[resname] = -1
+            _rsa_sc[resname] = -1
+
+        # 3 cases: Regular amino-acid, regular nucleic acid, ion
+        if (resname not in VALID_BASES and atname in ('C', 'N', 'O')) or \
+                (resname in VALID_BASES and atname in ('P', 'C1', 'C9')):
+            rel_main_chain[res_uid] = rel_main_chain.get(res_uid, 0) + asa
+        elif all([
+                resname not in VALID_AA + VALID_BASES,
+                resname[:2] in VALID_IONS,
+                ]):
+            rel_main_chain[res_uid] = rel_main_chain.get(res_uid, 0) + asa
+            rel_side_chain[res_uid] = rel_side_chain.get(res_uid, 0) + asa
+        else:
+            rel_side_chain[res_uid] = rel_side_chain.get(res_uid, 0) + asa
+    # convert total asa to relative asa
+    rsa_data.update(
+        (res_uid, asa / _rsa[res_uid[1]])
+        for res_uid, asa in rsa_data.items()
+        )
+    rel_main_chain.update(
+        (res_uid, asa / _rsa_bb[res_uid[1]] * 100)
+        for res_uid, asa in rel_main_chain.items()
+        )
+    rel_side_chain.update(
+        (res_uid, asa / _rsa_sc[res_uid[1]] * 100)
+        for res_uid, asa in rel_side_chain.items()
+        )
+    # We format to fit the pipeline
+    resid_access: dict[str, dict[int, dict[str, float]]] = {}
+    for res_uid, access in rel_main_chain.items():
+        chain = res_uid[0]
+        # resname = res_uid[1]
+        resnum = res_uid[2]
+        if chain not in resid_access:
+            resid_access[chain] = {}
+        resid_access[chain][resnum] = {
+            'side_chain_rel': rel_side_chain.get(res_uid, 0),
+            'main_chain_rel': access,
+            }
+    # Display accessible residues
+    for chain in resid_access:
+        logging.info(f"Chain: {chain} - {len(resid_access[chain])} residues")
+    return resid_access
+
+
+def apply_cutoff(
+        access_data: dict[str, dict[int, dict[str, float]]],
+        cutoff: float,
+        ) -> dict[str, list[int]]:
+    """Apply a cutoff to the sidechain relative accessibility."""
+    logging.info(f'Applying cutoff to side_chain_rel - {cutoff}')
+    # saving the results in a dictionary
+    result_dict: dict[str, list[int]] = {}
+    for chain in access_data:
+        result_list: list[int] = []
+        for res in access_data[chain]:
+            sc_rel_accessibility = access_data[chain][res]['side_chain_rel']
+            if sc_rel_accessibility >= cutoff * 100:
+                result_list.append(res)
+        result_list = list(set(result_list))
+        result_list.sort()
+        result_str = ','.join(map(str, result_list))
+        logging.info(f'Chain {chain} - {result_str}')
+        # putting the data in the dictionary
+        result_dict[chain] = result_list
+    return result_dict
+
+
+def export_passive(
+        result_dict: dict[str, list[int]],
+        prefix: str = '',
+        ) -> None:
+    """Export the exposed residues as passive to an actpass file."""
+    for chain in result_dict:
+        filename = Path(f"{prefix}passive_{chain}.actpass")
+        logging.info(f"Writing exposed residues as passive in: {filename}")
+        if filename.exists():
+            logging.error(
+                f"File {filename} already exists, nothing performed!"
+                )
+        else:
+            with open(filename, "w") as f:
+                f.write(os.linesep)  # Add empty line as no active residues
+                f.write(f"{' '.join(map(str, result_dict[chain]))}")
+
+
+def calc_accessibility(
+        input_pdb_file: Union[Path, str],
+        cutoff: float = 0.4,
+        log_level: str = "INFO",
+        export_to_actpass: bool = False,
+        probe_radius: float = DEFAULT_PROBE_RADIUS,
+        ) -> None:
+    """Calculate the accessibility of the side chains and apply a cutoff.
+    
+    Parameters
+    ----------
+    input_pdb_file : str
+        Path to the PDB file.
+    cutoff : float
+        Relative cutoff for sidechain accessibility, default = 0.4
+    log_level : str
+        Logging level.
+    export_to_actpass : bool
+        Export the exposed residues as passive to an actpass file.
+    probe_radius : float
+        Probe radius for the accessibility calculation.
+    """
+    logging.basicConfig(
+        level=log_level,
+        format='%(asctime)s L%(lineno)d %(levelname)s - %(message)s',
+        datefmt='%d/%m/%Y %H:%M:%S',
+        )
+    # Compute per-residues accessibilities
+    access_dic = get_accessibility(input_pdb_file, probe_radius)
+    # Filter residues based on accessibility cutoff
+    result_dict = apply_cutoff(access_dic, cutoff)
+
+    # export residues as passive to an actpass file
+    if export_to_actpass:
+        export_passive(
+            result_dict,
+            prefix=f'{Path(input_pdb_file).stem}_',
+            )

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/naccess.config

@@ -0,0 +1,414 @@
+# Contributed by João Rodrigues & Mikael Trellet
+
+name: NACCESS
+
+types:
+C_ALI 1.87 apolar
+C_CAR 1.76 apolar
+C_NUC 1.80 apolar
+N_AMN 1.50 polar
+N_AMD 1.65 polar
+N_NUC 1.60 polar
+O 1.40 polar
+S 1.85 apolar
+SE 1.80 apolar
+P 1.90 apolar
+
+atoms:
+ANY C   C_CAR
+ANY O   O
+ANY CA  C_ALI
+ANY N   N_AMD
+ANY CB  C_ALI
+ANY OXT O
+# nucleic acid
+ANY P   P
+ANY OP1 O
+ANY OP2 O
+ANY OP3 O
+ANY O1P O
+ANY O2P O
+ANY O3P O
+ANY O5' O
+ANY O4' O
+ANY O3' O
+ANY O2' O
+ANY C5' C_NUC
+ANY C4' C_NUC
+ANY C3' C_NUC
+ANY C2' C_NUC
+ANY C1' C_NUC
+
+ALA CB C_ALI # included so that RSA values will be generated
+
+ARG CG C_ALI
+ARG CD C_ALI
+ARG NE N_AMD
+ARG CZ C_CAR
+ARG NH1 N_AMD
+ARG NH2 N_AMD
+
+ASN CG  C_CAR
+ASN OD1 O
+ASN ND2 N_AMD
+
+ASP CG  C_CAR
+ASP OD1 O
+ASP OD2 O
+
+CYS SG  S
+
+GLN CG  C_ALI
+GLN CD  C_CAR
+GLN OE1 O
+GLN NE2 N_AMD
+
+GLU CG  C_ALI
+GLU CD  C_CAR
+GLU OE1 O
+GLU OE2 O
+
+GLY CA C_ALI # included so that RSA values will be generated
+
+HIS CG  C_CAR
+HIS ND1 N_AMD
+HIS CD2 C_CAR
+HIS NE2 N_AMD
+HIS CE1 C_CAR
+
+ILE CG1 C_ALI
+ILE CG2 C_ALI
+ILE CD1 C_ALI
+
+LEU CG  C_ALI
+LEU CD1 C_ALI
+LEU CD2 C_ALI
+
+LYS CG  C_ALI
+LYS CD  C_ALI
+LYS CE  C_ALI
+LYS NZ  N_AMN
+
+MET CG  C_ALI
+MET SD  S
+MET CE  C_ALI
+
+PHE CG  C_CAR
+PHE CD1 C_CAR
+PHE CD2 C_CAR
+PHE CE1 C_CAR
+PHE CE2 C_CAR
+PHE CZ  C_CAR
+
+PRO CG  C_ALI
+PRO CD  C_ALI
+
+SEC SE  SE
+
+SER OG  O
+
+THR OG1 O
+THR CG2 C_ALI
+
+TRP CG  C_CAR
+TRP CD1 C_CAR
+TRP CD2 C_CAR
+TRP NE1 N_AMD
+TRP CE2 C_CAR
+TRP CE3 C_CAR
+TRP CZ2 C_CAR
+TRP CZ3 C_CAR
+TRP CH2 C_CAR
+
+TYR CG  C_CAR
+TYR CD1 C_CAR
+TYR CD2 C_CAR
+TYR CE1 C_CAR
+TYR CE2 C_CAR
+TYR CZ  C_CAR
+TYR OH  O
+
+VAL CG1 C_ALI
+VAL CG2 C_ALI
+
+# Modified aa
+
+ALY CG  C_ALI
+ALY CD  C_ALI
+ALY CE  C_ALI
+ALY NZ  N_AMN
+
+ASH CG  C_CAR
+ASH OD1 O
+ASH OD2 O
+
+CYM SG  S
+
+CSP SG  S
+
+CYF SG  S
+
+CYC SG  S
+
+CFE SG  S
+
+DDZ CB C_ALI
+
+GLH CG  C_ALI
+GLH CD  C_CAR
+GLH OE1 O
+GLH OE2 O
+
+HYP CG  C_ALI
+HYP CD  C_ALI
+
+MLZ CG  C_ALI
+MLZ CD  C_ALI
+MLZ CE  C_ALI
+MLZ NZ  N_AMN
+
+MLY CG  C_ALI
+MLY CD  C_ALI
+MLY CE  C_ALI
+MLY NZ  N_AMN
+
+M3L CG  C_ALI
+M3L CD  C_ALI
+M3L CE  C_ALI
+M3L NZ  N_AMN
+
+NEP CG  C_CAR
+NEP ND1 N_AMD
+NEP CD2 C_CAR
+NEP NE2 N_AMD
+NEP CE1 C_CAR
+
+PTR CG  C_CAR
+PTR CD1 C_CAR
+PTR CD2 C_CAR
+PTR CE1 C_CAR
+PTR CE2 C_CAR
+PTR CZ  C_CAR
+PTR OH  O
+
+SEP OG  O
+
+TOP OG1 O
+TOP CG2 C_ALI
+
+TYP CG  C_CAR
+TYP CD1 C_CAR
+TYP CD2 C_CAR
+TYP CE1 C_CAR
+TYP CE2 C_CAR
+TYP CZ  C_CAR
+TYP OH  O
+
+TYS CG  C_CAR
+TYS CD1 C_CAR
+TYS CD2 C_CAR
+TYS CE1 C_CAR
+TYS CE2 C_CAR
+TYS CZ  C_CAR
+TYS OH  O
+
+PNS OG  O
+PNS O1P O
+PNS O2P O
+PNS O3P O
+PNS O33 O
+PNS O35 O
+PNS O40 O
+PNS S44 S
+
+PNS N36 N_AMD
+PNS N41 N_AMD
+PNS C32 C_CAR
+PNS C34 C_CAR
+PNS C39 C_CAR
+PNS C28 C_ALI
+PNS C29 C_ALI
+PNS C30 C_ALI
+PNS C31 C_ALI
+PNS C37 C_ALI
+PNS C38 C_ALI
+PNS C42 C_ALI
+PNS C43 C_ALI
+
+# Nucleic acids
+
+A N9 N_NUC
+A C8 C_NUC
+A N7 N_NUC
+A C5 C_NUC
+A C6 C_NUC
+A N6 N_NUC
+A N1 N_NUC
+A C2 C_NUC
+A N3 N_NUC
+A C4 C_NUC
+
+C N1 N_NUC
+C C2 C_NUC
+C O2 O
+C N3 N_NUC
+C C4 C_NUC
+C N4 N_NUC
+C C5 C_NUC
+C C6 C_NUC
+
+G N9 N_NUC
+G C8 C_NUC
+G N7 N_NUC
+G C5 C_NUC
+G C6 C_NUC
+G O6 O
+G N1 N_NUC
+G C2 C_NUC
+G N2 N_NUC
+G N3 N_NUC
+G C4 C_NUC
+
+I N9 N_NUC
+I C8 C_NUC
+I N7 N_NUC
+I C5 C_NUC
+I C6 C_NUC
+I O6 O
+I N1 N_NUC
+I C2 C_NUC
+I N3 N_NUC
+I C4 C_NUC
+
+T N1 N_NUC
+T C2 C_NUC
+T O2 O
+T N3 N_NUC
+T C4 C_NUC
+T O4 O
+T C5 C_NUC
+T C7 C_NUC
+T C6 C_NUC
+
+U N1 N_NUC
+U C2 C_NUC
+U O2 O
+U N3 N_NUC
+U C4 C_NUC
+U O4 O
+U C5 C_NUC
+U C6 C_NUC
+
+DA N9 N_NUC
+DA C8 C_NUC
+DA N7 N_NUC
+DA C5 C_NUC
+DA C6 C_NUC
+DA N6 N_NUC
+DA N1 N_NUC
+DA C2 C_NUC
+DA N3 N_NUC
+DA C4 C_NUC
+
+DC N1 N_NUC
+DC C2 C_NUC
+DC O2 O
+DC N3 N_NUC
+DC C4 C_NUC
+DC N4 N_NUC
+DC C5 C_NUC
+DC C6 C_NUC
+
+DG N9 N_NUC
+DG C8 C_NUC
+DG N7 N_NUC
+DG C5 C_NUC
+DG C6 C_NUC
+DG O6 O
+DG N1 N_NUC
+DG C2 C_NUC
+DG N2 N_NUC
+DG N3 N_NUC
+DG C4 C_NUC
+
+DI N9 N_NUC
+DI C8 C_NUC
+DI N7 N_NUC
+DI C5 C_NUC
+DI C6 C_NUC
+DI O6 O
+DI N1 N_NUC
+DI C2 C_NUC
+DI N3 N_NUC
+DI C4 C_NUC
+
+DT N1 N_NUC
+DT C2 C_NUC
+DT O2 O
+DT N3 N_NUC
+DT C4 C_NUC
+DT O4 O
+DT C5 C_NUC
+DT C7 C_NUC
+DT C6 C_NUC
+
+DU N1 N_NUC
+DU C2 C_NUC
+DU O2 O
+DU N3 N_NUC
+DU C4 C_NUC
+DU O4 O
+DU C5 C_NUC
+DU C6 C_NUC
+
+ADE N9 N_NUC
+ADE C8 C_NUC
+ADE N7 N_NUC
+ADE C5 C_NUC
+ADE C6 C_NUC
+ADE N6 N_NUC
+ADE N1 N_NUC
+ADE C2 C_NUC
+ADE N3 N_NUC
+ADE C4 C_NUC
+
+CYT N1 N_NUC
+CYT C2 C_NUC
+CYT O2 O
+CYT N3 N_NUC
+CYT C4 C_NUC
+CYT N4 N_NUC
+CYT C5 C_NUC
+CYT C6 C_NUC
+
+GUA N9 N_NUC
+GUA C8 C_NUC
+GUA N7 N_NUC
+GUA C5 C_NUC
+GUA C6 C_NUC
+GUA O6 O
+GUA N1 N_NUC
+GUA C2 C_NUC
+GUA N2 N_NUC
+GUA N3 N_NUC
+GUA C4 C_NUC
+
+THY N1 N_NUC
+THY C2 C_NUC
+THY O2 O
+THY N3 N_NUC
+THY C4 C_NUC
+THY O4 O
+THY C5 C_NUC
+THY C7 C_NUC
+THY C6 C_NUC
+
+URA N1 N_NUC
+URA C2 C_NUC
+URA O2 O
+URA N3 N_NUC
+URA C4 C_NUC
+URA O4 O
+URA C5 C_NUC
+URA C6 C_NUC
+

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/passive_from_active.py

@@ -0,0 +1,76 @@
+"""haddock3-restraints passive_from_active subcommand.
+
+Given a list of active_residues and a PDB structure, it will return a list of
+surface exposed passive residues within a 6.5A radius (by default) from the active residues.
+
+When provided with a list of surface residues, it will filter the list for those
+that are within the radius (6.5A by default) from the active residues.
+
+Usage:
+    haddock3-restraints passive_from_active <pdb_file> <active_list> [-c <chain_id>] [-s <surface_list>] [-r <radius>]
+"""
+
+import sys
+
+from haddock.libs.librestraints import passive_from_active_raw
+
+
+def add_pass_from_act_arguments(pass_from_act_subcommand):
+    """Add arguments to the pass_from_act subcommand."""
+    pass_from_act_subcommand.add_argument(
+        "structure",
+        type=str,
+        help="input PDB structure.",
+        )
+
+    pass_from_act_subcommand.add_argument(
+        "active_list",
+        help="List of active residues IDs (int) separated by commas",
+        type=str,
+        )
+
+    pass_from_act_subcommand.add_argument(
+        "-c",
+        "--chain-id",
+        help="Chain id to be used in the PDB file (default: All)",
+        required=False,
+        )
+
+    pass_from_act_subcommand.add_argument(
+        "-s",
+        "--surface-list",
+        help="List of surface residues IDs (int) separated by commas",
+        required=False,
+        type=str,
+        )
+    
+    pass_from_act_subcommand.add_argument(
+        "-r",
+        "--radius",
+        help="Radius to consider for the passive residues (default: 6.5A)",
+        required=False,
+        type=float,
+        default=6.5,
+        )
+
+    return pass_from_act_subcommand
+
+
+def passive_from_active(structure, active_list, chain_id=None, surface_list="", radius=6.5):
+    """Get the passive residues."""
+
+    active = [int(res) for res in active_list.split(',')]
+    surface = []
+    if surface_list:
+        surface = [int(res) for res in surface_list.split(',')]
+
+    try:
+        passive = passive_from_active_raw(
+            structure, active, chain_id, surface, radius
+        )
+    except Exception as e:
+        print(e)
+        sys.exit(1)
+
+    print(' '.join([str(r) for r in passive]))
+    return

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/random_removal.py

@@ -0,0 +1,171 @@
+"""haddock3-restraints random_removal subcommand.
+
+Given an input ambiguous file (.tbl), this subcommand will generate an archive
+containing multiple tbl files, each containing a subset of the initial ones.
+
+The subset is tuned by the optional argument --ratio (-r)
+The number of generated files in the archive is tuned by the argument --nb-tbl (-n)
+The random seed can be tuned using --seed (-s), for reproducibility issues
+
+Usage:
+    haddock3-restraints random_removal <tbl_file> [-r <ratio>] [-n <nb-tbl>] [-s <seed>]
+
+positional arguments:
+  tblfile               input tbl restraint file.
+
+options:
+  -h, --help            show this help message and exit
+  -r RATIO, --ratio RATIO
+                        Ratio of restraints to be randomly removed.
+  -s SEED, --seed SEED  Pseudo-random seed.
+  -n NB_TBL, --nb-tbl NB_TBL
+                        Number of ambiguous files to generate in the archive.
+"""
+
+import os
+import sys
+import tarfile
+from io import BytesIO
+from pathlib import Path
+
+from haddock.core.typing import Union
+from haddock.libs.librestraints import get_restraint_subset
+
+
+def add_rand_removal_arguments(rand_removal_subcommand):
+    """Add arguments to the random removal subcommand."""
+    rand_removal_subcommand.add_argument(
+        "tblfile",
+        type=str,
+        help="input tbl restraint file.",
+        )
+    
+    rand_removal_subcommand.add_argument(
+        "-r",
+        "--ratio",
+        help="Ratio of restraints to be randomly removed. (default: %(default)s)",
+        required=False,
+        default=0.5,
+        type=float,
+        )
+
+    rand_removal_subcommand.add_argument(
+        "-s",
+        "--seed",
+        help="Pseudo-random seed. (default: %(default)s)",
+        required=False,
+        default=917,  # Same as the one in various modules (iniseed)
+        type=int,
+        )
+
+    rand_removal_subcommand.add_argument(
+        "-n",
+        "--nb-tbl",
+        help="Number of ambiguous files to generate in the archive. (default: %(default)s)",
+        required=False,
+        type=int,
+        default=10,
+        )
+
+    return rand_removal_subcommand
+
+
+def random_removal(
+        tblfile: Union[str, Path],
+        ratio: float,
+        nb_tbl: int = 10,
+        seed: int = 917,
+        ) -> Path:
+    """Generate an archive containing the randomly removed restraints.
+
+    Parameters
+    ----------
+    tblfile : Union[str, Path]
+        Path the the input ambiguous file
+    ratio : float
+        Ration of restraints to be removed
+    nb_tbl : int, optional
+        Number of ambig files to generate in the archive, by default 10
+    seed : int, optional
+        Initial random seed, by default 917
+
+    Returns
+    -------
+    Union[str, Path]
+        Path to the generated archive containing `nb_tbl` restraints in it.
+    """
+    if nb_tbl < 1:
+        sys.exit(
+            "Number of restraints files to generate must be "
+            f">= 1 (now set to {nb_tbl})"
+        )
+    # Initiate the tbl archive holding all the restraints
+    tbl_archive_fpath = Path(
+        Path(tblfile).parent.resolve(),
+        Path(tblfile).name + ".tgz",
+        )
+    tbl_archive = tarfile.open(tbl_archive_fpath, "w:gz")
+
+    # Initiate restraints subset generator
+    try:
+        subsets_restraints = get_restraint_subset(
+            tblfile,
+            ratio,
+            seed=seed,
+            )
+    except ValueError as e:
+        sys.exit(e)
+
+    # Loop over number of tbl file to generate
+    for i in range(1, nb_tbl + 1):
+        # Obtain a subset of restraints
+        subset_restraints = next(subsets_restraints)
+        # Combine them to a string containing the restraints
+        subset_restraints_str = os.linesep.join(subset_restraints)
+        # Create tarinfo object
+        tarinfo = tarfile.TarInfo(f"{Path(tblfile).stem}_rr{i}.tbl")
+        tarinfo.size = len(subset_restraints_str)
+        # Add this file to the archive
+        tbl_archive.addfile(
+            tarinfo,
+            BytesIO(subset_restraints_str.encode("utf-8")),
+            )
+    # Closing things
+    tbl_archive.close()
+    subsets_restraints.close()
+    # Return the generated archive path
+    return tbl_archive_fpath
+
+
+def main(
+        tblfile: Union[str, Path],
+        ratio: float,
+        nb_tbl: int = 10,
+        seed: int = 917,
+        ) -> None:
+    """Simple wrapper of the random_removal function.
+
+    Parameters
+    ----------
+    tblfile : Union[str, Path]
+        Path the the input ambiguous file
+    ratio : float
+        Ration of restraints to be removed
+    nb_tbl : int, optional
+        Number of ambig files to generate in the archive, by default 10
+    seed : int, optional
+        Initial random seed, by default 917
+
+    Returns
+    -------
+    Union[str, Path]
+        Path to the generated archive containing `nb_tbl` restraints in it.
+    """
+    archive_fpath = random_removal(tblfile, ratio, nb_tbl=nb_tbl, seed=seed)
+    print(
+        f"Generated archive path: {archive_fpath}!{os.linesep}"
+        f"Note that resulting restraints might be redundant{os.linesep}"
+        f"By using this file, we suggest to:{os.linesep}"
+        f"- turn off random removal (random_removal = false){os.linesep}"
+        "- turn on the previous ambig in later stages (previous_ambig = true)"
+        )

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/restrain_bodies.py

@@ -0,0 +1,72 @@
+"""haddock3-restraints restrain_bodies subcommand.
+
+The restrain_bodies subcommand creates distance restraints to lock several 
+chains together. Useful to avoid unnatural flexibility or movement due to
+sequence/numbering gaps.
+
+Usage::
+	
+	haddock3-restraints restrain_bodies <structure> [--exclude] [--verbose]
+"""
+
+import logging
+import sys
+import random
+
+from haddock.libs.librestraints import read_structure, get_bodies, build_restraints, generate_tbl
+
+# Set random seed to have reproducibility
+random.seed(917)
+
+def add_restrain_bodies_arguments(restraint_bodies_subcommand):
+	restraint_bodies_subcommand.add_argument(
+		"structure",
+		help="The PDB structure to be restrained.",
+		)
+	
+	restraint_bodies_subcommand.add_argument(
+		"-e",
+		"--exclude",
+		help="Chains to exclude from the calculation.",
+		required=False,
+		type=str,
+		)
+	
+	restraint_bodies_subcommand.add_argument(
+		"-v",
+		"--verbose",
+		help="Tune verbosity of the output.",
+		required=False,
+		default=0,
+		type=int,
+		)
+	
+	restraint_bodies_subcommand
+
+
+def restrain_bodies(structure, exclude=None, verbose=0):  # noqa: E501
+	"""Create distance restraints to lock several chains together.
+	
+	Parameters
+	----------
+	structure : str
+		The PDB structure to be restrained.
+
+	exclude : str
+		Chains to exclude from the calculation.
+	
+	verbose : int
+		Tune verbosity of the output.
+	"""
+	if verbose== 1:
+		logging.basicConfig(level=logging.INFO)
+	elif verbose > 1:
+		logging.basicConfig(level=logging.DEBUG)
+	else:
+		logging.basicConfig(level=logging.WARNING)
+
+	# Main logic
+	atom_lst = read_structure(structure, exclude=exclude)
+	bodies = get_bodies(atom_lst)
+	restraints = build_restraints(bodies)
+	generate_tbl(atom_lst, restraints)

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/restrain_ligand.py

@@ -0,0 +1,223 @@
+"""haddock3-restraints restrain_ligand subcommand.
+
+Given an input PDB file and a residue name (ligands), the tool will create 
+unambiguous restraints to keep this ligand in place during the refinements.
+
+
+Usage:
+    haddock3-restraints restrain_ligand <pdb_file> <ligand_name> -r <radius> -d <deviation> -n <max_nb_restraints>
+
+positional arguments:
+  pdb_file              Input PDB file.
+  ligand_name           Residue name.
+
+options:
+  -h, --help            show this help message and exit
+  -r RADIUS, --radius RADIUS
+                        Radius used for neighbors search around center of mass of ligand.
+                        (default: 10.0)
+  -n MAX_RESTRAINTS, --max-restraints MAX_RESTRAINTS
+                        Maximum number of restraints to return. (default: 200)
+  -d DEVIATION, --deviation DEVIATION
+                        Allowed deviation from actual distance. (default: 1.0)
+"""
+
+import os
+import sys
+import random
+from pathlib import Path
+
+import numpy as np
+from Bio.PDB import PDBParser
+from Bio.PDB import NeighborSearch
+
+from haddock.core.typing import Union
+
+
+def add_restrain_ligand_arguments(restrain_ligand_subcommand):
+    """Add arguments to the random removal subcommand."""
+    restrain_ligand_subcommand.add_argument(
+        "pdb_file",
+        type=str,
+        help="Input PDB file.",
+        )
+    restrain_ligand_subcommand.add_argument(
+        "ligand_name",
+        type=str,
+        help="Name of the residue for which restraints must be generated.",
+        )
+    restrain_ligand_subcommand.add_argument(
+        "-r",
+        "--radius",
+        help=(
+            "Radius, in Angstrom, used for neighbors search around "
+            "center of mass of ligand. (default: %(default)s)"
+            ),
+        required=False,
+        default=10.0,
+        type=float,
+        )
+    restrain_ligand_subcommand.add_argument(
+        "-d",
+        "--deviation",
+        help=(
+            "Allowed deviation from actual distance, in Angstrom. "
+            "(default: %(default)s)"
+            ),
+        required=False,
+        default=1.0,
+        type=float,
+        )
+    restrain_ligand_subcommand.add_argument(
+        "-n",
+        "--max-restraints",
+        help="Maximum number of restraints to return. (default: %(default)s)",
+        required=False,
+        default=200,
+        type=int,
+        )
+    return restrain_ligand_subcommand
+
+
+def restrain_ligand(
+        pdbfile: Union[str, Path],
+        ligand_name: str,
+        radius: float = 10.0,
+        deviation: float = 1.0,
+        max_restraints: int = 20,
+        ) -> str:
+    """Generate unambiguous restraints to keep a ligand in place.
+
+    Parameters
+    ----------
+    pdbfile : Union[str, Path]
+        Path to a PDB file containing a ligand
+    ligand_name : str
+        Residue name of the ligand to work with
+    radius : float, optional
+        Radius used for neighbors search around center of mass of ligand, by default 10.0
+    deviation : float, optional
+        Allowed deviation from actual distance, by default 1.0
+    max_restraints : int, optional
+        Maximum number of restraints to return, by default 20
+
+    Returns
+    -------
+    unambig_str : str
+        The actual unambiguous restraints as a string.
+    """
+    # Read in structure
+    pdb_parser = PDBParser(QUIET=1)
+    structure = pdb_parser.get_structure("", pdbfile)
+
+    # Remove hydrogens
+    for atom in structure.get_atoms():
+        if atom.element == "H":
+            res = atom.parent
+            res.detach_child(atom.name)
+
+    # Try to find the ligand in the structure
+    ligand = None
+    for residue in structure.get_residues():
+        if residue.resname.strip() == ligand_name.strip():
+            ligand = residue
+            break
+    # Case where the ligand is not found in the structure
+    if not ligand:
+        print(f"[!!] Ligand residue '{ligand_name}' not found in structure")
+        sys.exit(1)
+
+    # Calculate center of mass of the ligand
+    ligand_com = list(map(lambda x: sum(x)/len(x), zip(*[at.coord for at in ligand])))
+    ligand_com = np.asarray(ligand_com, dtype=np.float32)
+
+    # Create a selection of aminoacid/nucleotide atoms
+    # (excl. waters, other ligands, etc)
+    # also filters atoms that are from the queried ligand
+    sel_atoms = [
+        at for at in structure.get_atoms()
+        if at.parent.id[0] == ' ' and at.parent != ligand
+        ]
+    # Perfom neighbor search on this selection
+    ns = NeighborSearch(sel_atoms)
+    neighbors = ns.search(ligand_com, radius, level="R")  # 10A radius, return residues
+
+    # Calculate residue closer to each ligand atom and the respective distance
+    ligand_atoms = ligand.child_list
+    min_dist_list, _seen = [], set()
+
+    # Loop over ligand atoms
+    for l_atm in ligand_atoms:
+        distances = []
+        # Loop over neighbors residues and atoms
+        for residue_atoms in neighbors:
+            for r_atm in residue_atoms:
+                # Compute distance and hold it
+                distances.append((r_atm, l_atm, r_atm - l_atm))
+        # Sort list by distances
+        distances.sort(key=lambda x: x[-1])
+        # Loop over sorted distances
+        for closest_candidate in distances:
+            candidate_residue = closest_candidate[0].parent
+            # One restraint per residue to keep the number of restraints small
+            # If a residue is already used, take next one
+            if candidate_residue not in _seen:
+                min_dist_list.append(closest_candidate)
+                _seen.add(candidate_residue)
+                break
+
+    # Output
+    assign_str_template = (
+        "assign (segi {receptor_chainid:4s} and resi {receptor_resid:4d} "
+        "and name {receptor_atname:6s}){linesep:s}"
+        "     (segi {ligand_chainid:4s} and resi {ligand_resid:4d} "
+        "and name {ligand_atname:6s}) "
+        "{distance:6.3f} {deviation:.2f} {deviation:.2f}{linesep:s}"
+        )
+
+    _unambig_str_list: list[str] = []
+    # Loop over all min distances
+    for dist in min_dist_list:
+        r_at, l_at, d = dist
+        # Build assign statement
+        assign_str = assign_str_template.format(
+            receptor_chainid=r_at.parent.parent.id,
+            receptor_resid=r_at.parent.id[1],
+            receptor_atname='"' + r_at.name + '"',
+            ligand_chainid=l_at.parent.parent.id,
+            ligand_resid=l_at.parent.id[1],
+            ligand_atname='"' + l_at.name + '"',
+            distance=d,
+            deviation=deviation,
+            linesep=os.linesep,
+            )
+        _unambig_str_list.append(assign_str)
+    
+    # Limit the number of restraints
+    if max_restraints < len(_unambig_str_list):
+        random.seed(420)
+        unambig_str_list = random.sample(_unambig_str_list, max_restraints)
+    else:
+        unambig_str_list = _unambig_str_list
+    
+    # Concatenate into a single string
+    unambig_str = f"! Restraints to fix {ligand_name} in its initial position{os.linesep}"
+    unambig_str += "".join(unambig_str_list)
+    return unambig_str
+
+
+def main(
+        pdb_file: Union[str, Path],
+        ligand_name: str,
+        radius: float = 10.0,
+        deviation: float = 1.0,
+        max_restraints: int = 20,
+        ) -> None:
+    """Simple wrapper of the restrain_ligand function."""
+    unambig_str = restrain_ligand(
+        pdb_file, ligand_name,
+        radius=radius,
+        deviation=deviation,
+        max_restraints=max_restraints,
+        )
+    print(unambig_str)

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/validate_tbl.py

@@ -0,0 +1,58 @@
+"""haddock3-restraints validate_tbl subcommand.
+
+The validate_tbl subcommand validates an input TBL file.
+
+Usage:
+    haddock3-restraints validate_tbl <tbl_file> [--silent] [--quick]
+"""
+from pathlib import Path
+from haddock.libs.librestraints import check_parenthesis, validate_tbldata
+
+def add_validate_tbl_arguments(validate_tbl_subcommand):
+    """Add arguments to the score subcommand."""
+    validate_tbl_subcommand.add_argument(
+        "tbl_file",
+        type=str,
+        help="TBL file to be validated",
+        )
+
+    validate_tbl_subcommand.add_argument(
+        "--pcs",
+        help="PCS mode",
+        action='store_true',
+        )
+
+    validate_tbl_subcommand.add_argument(
+        "--quick",
+        help="Check global formatting before going line by line "
+        "(opening/closing parenthesis and quotation marks",
+        action='store_true',
+        )
+    
+    validate_tbl_subcommand.add_argument(
+        "--silent",
+        help="Only output errors, do not output TBL file at the end",
+        action='store_true',
+        )
+
+    return validate_tbl_subcommand
+
+
+def validate_tbl(tbl_file, pcs, quick=False, silent=False):
+    """Get the passive residues."""
+    if quick:
+        tbldata = open(tbl_file).read()
+        # Check the parenthesis and quotation marks opening/closure
+        check_parenthesis(tbldata)
+    
+    if Path(tbl_file).exists():
+        tbldata = open(tbl_file).read()
+        # Parse and process the restraints
+        if silent:
+            validate_tbldata(tbldata, pcs)
+        else:
+            print(validate_tbldata(tbldata, pcs))
+    else:
+        raise Exception(f"TBL file {tbl_file} does not exist, check the path")
+    
+    return

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/webservice.py

@@ -0,0 +1,300 @@
+"""Webservice for the haddock3 restraints module.
+
+Exposes the haddock3-restraints CLI subcommands as a RESTful webservice.
+Also includes endpoint for PDB preprocessing.
+
+Run with:
+
+```shell
+uvicorn --port 5000 haddock.clis.restraints.webservice:app
+```
+
+The Swagger UI is running at http://127.0.0.1:5000/docs .
+
+To pass a PDB file in the JSON body of a request,
+it needs to be gzipped and then base64 encoded.
+
+A base64 encoded gzipped PDB file can made with:
+
+```shell
+cat examples/data/2oob.pdb | gzip | base64 -w 0 > 2oob.pdb.gz.base64
+```
+
+Background for PDB file handling:
+
+To store a multiline string, like a pdb file,
+in JSON we need to encode it in base64.
+Base64 encoding make things 1.33 times bigger.
+A pdb is text which can be compressed a lot.
+To transfer less data we can compress the pdb
+with gzip before base64 encoding.
+For example the 2oob.pdb 74.8Kb becomes 101Kb when base64 encoded
+while first gzip and then base64 encode it is 25.4Kb.
+"""
+
+import gzip
+import io
+import tempfile
+from base64 import b64decode
+from contextlib import redirect_stdout
+from typing import Annotated
+
+from fastapi import FastAPI, HTTPException, status
+from fastapi.middleware.gzip import GZipMiddleware
+from pdbtools.pdb_chain import alter_chain
+from pdbtools.pdb_fixinsert import fix_insertions
+from pdbtools.pdb_selaltloc import select_by_occupancy
+from pdbtools.pdb_selchain import select_chain
+from pdbtools.pdb_tidy import tidy_pdbfile
+from pdbtools.pdb_delhetatm import remove_hetatm
+from pdbtools.pdb_keepcoord import keep_coordinates
+from pydantic import BaseModel, Field
+from starlette.responses import PlainTextResponse
+
+from haddock.clis.restraints.calc_accessibility import (
+    apply_cutoff,
+    get_accessibility,
+)
+from haddock.clis.restraints.restrain_bodies import (
+    restrain_bodies as restrain_bodies_raw,
+)
+from haddock.libs.librestraints import (
+    active_passive_to_ambig,
+    check_parenthesis,
+    passive_from_active_raw,
+    validate_tbldata,
+)
+
+
+app = FastAPI()
+app.add_middleware(GZipMiddleware, minimum_size=1000)
+
+
+def unpacked_structure(
+    structure: str,
+) -> bytes:
+    """Gunzips a base64 encoded string."""
+    decoded = b64decode(structure)
+    return gzip.decompress(decoded)
+
+
+def unpacked_tbl(tbl: str) -> str:
+    """Gunzips a base64 encoded tbl file contents."""
+    return gzip.decompress(b64decode(tbl)).decode("utf-8")
+
+
+Structure = Annotated[
+    str,
+    Field(
+        description="The structure file as a base64 encoded gzipped string.",
+        json_schema_extra=dict(
+            contentMediaType="text/plain",
+            contentEncoding="base64",
+        )
+    ),
+]
+
+
+class PassiveFromActiveRequest(BaseModel):
+    structure: Structure
+    active: list[int] = Field(
+        description="List of active restraints.", examples=[[1, 2, 3]]
+    )
+    chain: str = Field(default="A", description="The chain identifier.")
+    surface: list[int] = Field(default=[], description="List of surface restraints.")
+    radius: float = Field(default=6.5, description="The radius from active.")
+
+
+@app.post("/passive_from_active", tags=["restraints"])
+def calculate_passive_from_active(
+    request: PassiveFromActiveRequest,
+) -> list[int]:
+    """Calculate active restraints to passive restraints."""
+    structure = unpacked_structure(request.structure)
+
+    with tempfile.NamedTemporaryFile() as structure_file:
+        structure_file.write(structure)
+
+        try:
+            passive = passive_from_active_raw(
+                structure=structure_file.name,
+                active=request.active,
+                chain_id=request.chain,
+                surface=request.surface,
+                radius=request.radius,
+            )
+            return passive
+        except Exception as e:
+            raise HTTPException(
+                status_code=status.HTTP_422_UNPROCESSABLE_ENTITY, detail=str(e)
+            ) from e
+
+
+class ActPassToAmbigRequest(BaseModel):
+    active1: list[int] = Field(
+        description="List of active residues for the first model.", examples=[[1, 2, 3]]
+    )
+    active2: list[int] = Field(
+        description="List of active residues for the second model.",
+        examples=[[4, 5, 6]],
+    )
+    passive1: list[int] = Field(
+        description="List of passive residues for the first model.",
+        examples=[[7, 8, 9]],
+    )
+    passive2: list[int] = Field(
+        description="List of passive residues for the second model.",
+        examples=[[10, 11, 12]],
+    )
+    segid1: str = Field(default="A", description="Segid to use for the first model.")
+    segid2: str = Field(default="B", description="Segid to use for the second model.")
+
+
+@app.post("/actpass_to_ambig", response_class=PlainTextResponse, tags=["restraints"])
+def calculate_actpass_to_ambig(
+    request: ActPassToAmbigRequest,
+) -> str:
+    """Get the passive residues."""
+    output = io.StringIO()
+    with redirect_stdout(output):
+        active_passive_to_ambig(
+            active1=request.active1,
+            passive1=request.passive1,
+            active2=request.active2,
+            passive2=request.passive2,
+            segid1=request.segid1,
+            segid2=request.segid2,
+        )
+    ambig = output.getvalue()
+    return ambig.strip()
+
+
+class RestrainBodiesRequest(BaseModel):
+    structure: Structure
+    exclude: list[str] = Field(
+        default=[],
+        description="Chains to exclude from the calculation.",
+        examples=[["B"]],
+    )
+
+
+@app.post("/restrain_bodies", response_class=PlainTextResponse, tags=["restraints"])
+def restrain_bodies(request: RestrainBodiesRequest) -> str:
+    """Create distance restraints to lock several chains together."""
+    structure = unpacked_structure(request.structure)
+    with tempfile.NamedTemporaryFile() as structure_file:
+        structure_file.write(structure)
+
+        output = io.StringIO()
+        with redirect_stdout(output):
+            restrain_bodies_raw(
+                structure=structure_file.name,
+                exclude=request.exclude,
+            )
+        tbl = output.getvalue()
+        return tbl.strip()
+
+
+class CalcAccessibilityRequest(BaseModel):
+    structure: Structure
+    cutoff: float = Field(
+        description="Relative cutoff for sidechain accessibility.", examples=[0.4]
+    )
+
+
+@app.post("/calc_accessibility", tags=["restraints"])
+def calculate_accessibility(
+    request: CalcAccessibilityRequest,
+) -> dict[str, list[int]]:
+    """Calculate the accessibility of the side chains and apply a cutoff."""
+    structure = unpacked_structure(request.structure)
+
+    with tempfile.NamedTemporaryFile() as structure_file:
+        structure_file.write(structure)
+
+        try:
+            access_dic = get_accessibility(structure_file.name)
+            # Filter residues based on accessibility cutoff
+            result_dict = apply_cutoff(access_dic, request.cutoff)
+            return result_dict
+        except AssertionError as e:
+            raise HTTPException(
+                status_code=status.HTTP_422_UNPROCESSABLE_ENTITY, detail=str(e)
+            ) from e
+
+
+class ValidateTblRequest(BaseModel):
+    tbl: Annotated[
+        str,
+        Field(
+            description="The TBL file as base64 encoded gzipped string.",
+            json_schema_extra=dict(
+                contentMediaType="text/plain",
+                contentEncoding="base64",
+            )
+        ),
+    ]
+    pcs: bool = Field(
+        default=False,
+        description="Flag to indicate if the TBL file is in PCS mode.",
+    )
+    quick: bool = Field(
+        default=False,
+        description="Check global formatting before going line by line (opening/closing parenthesis and quotation marks.",
+    )
+
+
+@app.post("/validate_tbl", response_class=PlainTextResponse, tags=["restraints"])
+def validate_tbl(
+    request: ValidateTblRequest,
+) -> str:
+    tbl = unpacked_tbl(request.tbl)
+    try:
+        if request.quick:
+            check_parenthesis(tbl)
+        return validate_tbldata(tbl, request.pcs)
+    except Exception as e:
+        raise HTTPException(
+            status_code=status.HTTP_422_UNPROCESSABLE_ENTITY, detail=str(e)
+        ) from e
+
+
+class PDBPreprocessRequest(BaseModel):
+    structure: Structure
+    from_chain: str = Field(description="Chains to keep", examples=["A"])
+    to_chain: str = Field(description="New chain identifier", examples=["A"])
+    delhetatm: bool = Field(description="Delete HETATM records", examples=[True], default=False)
+    keepcoord: bool = Field(description="Remove all non-coordinate records", examples=[True], default=False)
+
+
+@app.post("/preprocess_pdb", response_class=PlainTextResponse, tags=["pdb"])
+def preprocess_pdb(request: PDBPreprocessRequest) -> str:
+    """Preprocess a PDB file.
+
+    Runs the following [pdbtools](http://www.bonvinlab.org/pdb-tools/) pipeline:
+
+    ```shell
+    cat pdb | pdb_tidy -strict | pdb_selchain -<from_chain> | pdb_chain -<to_chain> | pdb_fixinsert | pdb_selaltloc | pdb_tidy -strict
+    ```
+
+    or with `delhetatm` and `keepcoord` set to true:
+
+    ```shell
+    cat pdb | pdb_tidy -strict | pdb_selchain -<from_chain> | pdb_chain -<to_chain> | pdb_delhetatm | \
+        pdb_fixinsert | pdb_keepcoord | pdb_selaltloc | pdb_tidy -strict
+    ```
+
+    """
+    structure = unpacked_structure(request.structure).decode("latin_1")
+    lines = structure.splitlines()
+    lines = list(tidy_pdbfile(lines, strict=True))
+    lines = list(select_chain(lines, request.from_chain))
+    lines = list(alter_chain(lines, request.to_chain))
+    if request.delhetatm:
+        lines = list(remove_hetatm(lines))
+    lines = list(fix_insertions(lines, []))
+    if request.keepcoord:
+        lines = list(keep_coordinates(lines))
+    lines = list(select_by_occupancy(lines))
+    lines = list(tidy_pdbfile(lines, strict=True))
+    return "".join(lines)

.venv_haddock/lib/python3.12/site-packages/haddock/clis/restraints/z_surface_restraints.py

@@ -0,0 +1,745 @@
+"""haddock3-restraints z-surface-restraints subcommand.
+
+Generate both z-restraints and corresponding z-surfaces based on
+input pdb structure and residue selection.
+
+Usage:
+    haddock3-restraints z-surface-restraints
+        --pdb       <path/to/the/structure.pdb>
+        --residues  <list of coma separated residue index>
+        --output    <base/path/where/to/output/data>
+        --spacing   <spacing_between_two_beads>
+        --x-size    <size_in_x_dim>
+        --y-size    <size_in_y_dim>
+        --z-padding <additional_z_padding_between_two_extrema_plans>
+
+e.g:
+haddock3-restraints z-surface-restraints
+  --pdb mystructure.pdb
+  --residues 1,2,3 7,8,9
+  --spacing 20
+  --x-size 200
+  --y-size 200
+  --z-padding 5
+  --output myZrestaints
+"""
+
+import logging
+import os
+from pathlib import Path
+
+from haddock.core.typing import Generator, Optional, Union
+from haddock.libs.librestraints import read_structure, calc_euclidean
+
+
+# As this script is a subcommand of the `haddock3-restraints` cli,
+# it requires its own options and arguments that are managed here.
+def add_z_surf_restraints_arguments(z_surf_restraints_subcommand):
+    """Add arguments to the z_plan subcommand."""
+    z_surf_restraints_subcommand.add_argument(
+        "--pdb", "-p",
+        help="Path to a pdb file.",
+        required=True,
+        default='',
+        type=str,
+        )
+
+    z_surf_restraints_subcommand.add_argument(
+        "--residues", "-r",
+        help=(
+            "List of comma separated residues (can be multiple selections). "
+            "Example 1,2,3 7,8,9 for two selections."
+            ),
+        required=False,
+        default=[],
+        nargs='+',
+        type=str,
+        )
+    
+    z_surf_restraints_subcommand.add_argument(
+        "--output", "-o",
+        help=(
+            "Base output path. This script will generate two files, "
+            "therefore no extention needed here"
+            ),
+        required=False,
+        default=None,
+        type=str,
+        )
+
+    z_surf_restraints_subcommand.add_argument(
+        "--spacing", "-s",
+        type=float,
+        help="Spacing between two beads (A)",
+        required=False,
+        default=20,
+        )
+
+    z_surf_restraints_subcommand.add_argument(
+        "--x-size",
+        "-x",
+        help="Size of the plan in X dimension (A)",
+        required=False,
+        default=100,
+        type=float,
+        )
+    
+    z_surf_restraints_subcommand.add_argument(
+        "--y-size",
+        "-y",
+        help="Size of the plan in Y dimension",
+        required=False,
+        default=100,
+        type=float,
+        )
+    
+    z_surf_restraints_subcommand.add_argument(
+        "--z-padding",
+        "-z",
+        help="Additional padding between two external plans.",
+        required=False,
+        default=5.0,
+        type=float,
+        )
+    
+    z_surf_restraints_subcommand.add_argument(
+        "--log_level",
+        default='INFO',
+        choices=('DEBUG', 'INFO', 'WARNING', 'ERROR', 'CRITICAL'),
+        help="Logging level",
+        required=False,
+        )
+
+    return z_surf_restraints_subcommand
+
+
+def setup_logging(log_level: str = "INFO") -> None:
+    """Set log level and format."""
+    logging.basicConfig(
+        level=log_level,
+        format='%(asctime)s L%(lineno)d %(levelname)s - %(message)s',
+        datefmt='%d/%m/%Y %H:%M:%S',
+        )
+
+
+############################
+# SET OF USEFULL FUNCTIONS #
+############################
+def load_selected_resiudes_coords(
+        pdb_fpath: Union[str, Path],
+        selections: dict[str, list[int]],
+        ) -> tuple[dict[str, list[tuple[float, float, float]]], list[str], list[str]]:
+    """Load coordinates of selected residues.
+
+    Parameters
+    ----------
+    pdb_fpath : Union[str, Path]
+        Path to the PDB file to be parsed.
+    selections : dict[str, list[int]]
+        Dictionary holding the various residues indices for each selection.
+
+    Returns
+    -------
+    selection_coords: dict[str, list[tuple[float, float, float]]]
+        Dictionary holding the various Calpha coordinates for each selection.
+    """
+    # Load structures atom coordinates
+    pdb_atoms = read_structure(pdb_fpath)
+    # Set paring variables
+    selection_coords: dict[str, list[tuple[float, float, float]]] = {}
+    selected_chains: list[str] = []
+    selected_atoms: list[str] = []
+    # Loop over atoms
+    for chain, resi, atname, coords in pdb_atoms:
+        # Simplify the probleme to Calpha/Phosphates/BackBone atoms only
+        # FIXME: maybe change P to C1 or C9 ?
+        if not atname in ("CA", "P", "BB", ):
+            continue
+        # Loop over selections
+        for selection, sele_resis in selections.items():
+            # Check if residue of interest
+            if resi in sele_resis:
+                # Make sure the key is created
+                selection_coords.setdefault(selection, [])
+                # Hold this coordinates
+                selection_coords[selection].append(coords)
+                # Also add chain and atom type
+                selected_chains.append(chain)
+                selected_atoms.append(atname)
+    set_selected_chains = list(set(selected_chains))
+    set_selected_atoms = list(set(selected_atoms))
+    return selection_coords, set_selected_chains, set_selected_atoms
+
+
+def compute_barycenter(
+        resi_coords: list[tuple[float, float, float]],
+        ) -> tuple[float, float, float]:
+    """Compute center of mass of multiple resiudes coordinates.
+
+    Parameters
+    ----------
+    resi_coords : list[tuple[float, float, float]]
+        List of Calpha coordinates.
+
+    Returns
+    -------
+    barycenter : tuple[float, float, float]
+        Corrdinates of the center of mass.
+    """
+    # Combine coordinates
+    xs, ys, zs = [], [], []
+    for coords in resi_coords:
+        xs.append(coords[0])
+        ys.append(coords[1])
+        zs.append(coords[2])
+    # Compute average
+    x_avg = sum(xs) / len(xs)
+    y_avg = sum(ys) / len(ys)
+    z_avg = sum(zs) / len(zs)
+    # Return barycenter
+    barycenter = (x_avg, y_avg, z_avg)
+    return barycenter
+
+
+def load_selections(residues_lists: list[str]) -> dict[str, list[int]]:
+    """Split and cast residues from an initial string to list.
+
+    Parameters
+    ----------
+    residues_lists : list[str]
+        List of strings containing coma separated resiudes indices.
+
+    Returns
+    -------
+    selections: dict[str, list[int]]
+        Dictionary of resiudes indices.
+    """
+    selections: dict[str, list[int]] = {}
+    for listid, str_resiudes in enumerate(residues_lists, start=1):
+        resid_indices: list[int] = []
+        selection_key = f"selection_{listid}"
+        for strresid in str_resiudes.split(','):
+            try:
+                resid = int(strresid)
+            except Exception as _e:
+                msg = f"Could not cast residue {strresid} from {selection_key}"
+                logging.warning(msg)
+            else:
+                resid_indices.append(resid)
+        if resid_indices == []:
+            err_msg = f"Not considering {selection_key} as it is empty !"
+            logging.error(err_msg)
+        else:
+            selections[selection_key] = resid_indices
+    return selections
+
+
+def get_z_coords(
+        select_coords: dict[str, list[tuple[float, float, float]]],
+        padding: float = 5.0,
+        ) -> dict[str, float]:
+    """Generate z-coordinates from selection of residues.
+
+    Here the idea is to find the most distant points between selections,
+    and project it on a Z axis to be able to later orient the protein.
+
+    Parameters
+    ----------
+    selection_coords: dict[str, list[tuple[float, float, float]]]
+        Dictionary holding the various Calpha coordinates for each selection.
+    padding : float, optional
+        Extra padding (in Angstrom) of z-coordinate, by default 10
+
+    Returns
+    -------
+    selection_z : dict[str, float]
+        Z coodrinate for each selection.
+    """
+    # Default when less than 1 selection was made
+    if select_coords == {}:
+        return {"z_1": 0}
+    elif len(select_coords.keys()) == 1:
+        return {s: 0 for s in select_coords.keys()}
+
+    # Compute geometrical center
+    select_centers = {
+        select: compute_barycenter(select_resids_coords)
+        for select, select_resids_coords in select_coords.items()
+        }
+    # Compute distances
+    dists: dict[str, dict[str, float]] = {s: {} for s in select_centers.keys()}
+    max_dist: float = -1
+    max_dist_keys: list[str] = []
+    for select, center in select_centers.items():
+        for select2, center2 in select_centers.items():
+            if select == select2:
+                continue
+            # Compute dist
+            dist = calc_euclidean(center, center2)
+            # Hold data
+            dists[select][select2] = dist
+            dists[select2][select] = dist
+            # Define max
+            if max_dist < dist:
+                max_dist = dist
+                max_dist_keys = [select, select2]
+    # Initiate z-coords boundaries
+    max_z = (padding + max_dist) / 2
+    # Compute Z coords for external surfaces
+    selection_z = {
+        max_dist_keys[0]: max_z,
+        max_dist_keys[1]: -max_z,
+        }
+    # Compute Z coords for internal surfaces (when nb. selections >= 3)
+    for select, dist in dists.items():
+        # If the selection is part of the external surfaces
+        if select in max_dist_keys:
+            continue
+        # Compute location of z coordinate
+        dist_to_upper = max_z - dist[max_dist_keys[0]]
+        dist_to_lower = dist[max_dist_keys[1]] - max_z
+        select_z_coord = (dist_to_upper + dist_to_lower) / 2
+        # Hold data
+        selection_z[select] = select_z_coord
+    
+    return selection_z
+
+
+def gen_z_restraints(
+        res_select: dict[str, list[int]],
+        selection_z: dict[str, float],
+        rest_dist: float = 7.5,
+        segids: list[str] = ["A"],
+        atome_types: list[str] = ["CA"],
+        ) -> str:
+    """Generate set of z ambiguous restraints according to residue selections.
+
+    Parameters
+    ----------
+    res_select : dict[str, list[int]]
+        Dictionary holding the various residues indices for each selection.
+    selection_z : dict[str, float]
+        Z coodrinate for each selection.
+    rest_dist : float, optional
+        Upper boundary (in Angstrom) of satisfied restraints, by default 7.5
+
+    Returns
+    -------
+    all_restraints : str
+        A string containing the AIR restraints.
+    """
+    # Gather all coordinates
+    all_z_coords = [zcoord for zcoord in selection_z.values()]
+    # Point min and max values
+    minz = min(all_z_coords)
+    maxz = max(all_z_coords)
+    # Initiate restraints holder
+    restraints: list[str] = []
+    # z_padding variable is used as a padding for the Z beads selection.
+    # This is meant for the CNS selection method using lt(lower than)
+    # and gt (geater than) rather than equal to.
+    z_padding: float = 0.1
+    # Compile chain selection
+    chain_selection_string = _compile_multiple_cns_selections(
+        "segid", segids,
+        )
+    # Compile atome selection
+    atom_selection_string = _compile_multiple_cns_selections(
+        "name", atome_types,
+        )
+    # Loop over selections
+    for select in res_select.keys():
+        # Point data
+        residues = res_select[select]
+        z_coord = selection_z[select]
+        # Add comment
+        list_residues = ",".join([str(r) for r in residues])
+        restraints.append(f"! z restraints for {select}: {list_residues}")
+        # Loop over residues selection
+        for resid in residues:
+            # Compute lower/greater than z-coord
+            lt_coord = z_coord + z_padding
+            gt_coord = z_coord - z_padding
+            # If the lower Z coordinate plan
+            if z_coord == minz:
+                rest = (
+                    f"assign (resid {resid:>7d} and "
+                    f"{atom_selection_string} and {chain_selection_string}) "
+                    f"(name SHA and attr z lt {lt_coord:>-8.2f}) "
+                    f"{rest_dist:.1f} {rest_dist:.1f} 0.0"
+                    )
+            # If the upper Z coordinate plan
+            elif z_coord == maxz:
+                rest = (
+                    f"assign (resid {resid:>7d} and "
+                    f"{atom_selection_string} and {chain_selection_string}) "
+                    f"(name SHA and attr z gt {gt_coord:>-8.2f}) "
+                    f"{rest_dist:.1f} {rest_dist:.1f} 0.0"
+                    )
+            # If in between lower and upper plans (when nb. plans >= 3)
+            else:
+                rest = (
+                    f"assign (resid {resid:>7d} and "
+                    f"{atom_selection_string} and {chain_selection_string}) "
+                    f"(name SHA and attr z lt {lt_coord:>-8.2f} "
+                    f"and attr z gt {gt_coord:>-8.2f}) "
+                    f"{rest_dist:.1f} {rest_dist:.1f} 0.0"
+                    )
+            restraints.append(rest)
+    all_restraints = os.linesep.join(restraints)
+    return all_restraints
+
+
+def _compile_multiple_cns_selections(
+        selection_key: str,
+        selections: list[str],
+        logical_operator: str = 'OR',
+        ) -> str:
+    """Generate a selection from multiple ones using logical operator.
+
+    Parameters
+    ----------
+    selection_key : str
+        Name of the selection key. (e.g.: segid, name, resid, ...)
+    selections : list[str]
+        List of selections.
+
+    Returns
+    -------
+    combined_selection : str
+        The combined selection.
+    """
+    assert len(selections) >= 1
+    if len(selections) == 1:
+        return f"{selection_key} {selections[0]}"
+    compiled_selections = [
+        f"{selection_key} {select}"
+        for select in selections
+        ]
+    joined_selections = f" {logical_operator} ".join(compiled_selections)
+    combined_selection = f"({joined_selections})"
+    return combined_selection
+
+
+def output_data(
+        restraints: str,
+        plans: str,
+        output: Optional[Union[str, Path]] = None,
+        ) -> tuple[str, str]:
+    """Write output files.
+
+    Parameters
+    ----------
+    restraints : str
+        String containing the ambiguous restraints.
+    plans : str
+        String containing shape beads coordinates as PDB file.
+    output : Optional[Union[str, Path]], optional
+        Base output path, by default None
+
+    Returns
+    -------
+    restraints_fpath: str
+        Path to the generated AIRs.
+    beadplans_fpath : str
+        Path to the generated PDB file containing beads.
+    """
+    # Define base output path if not given
+    if not output:
+        output = 'Zrestraints'
+    # Write restraints
+    restraints_fpath = f"{output}.tbl"
+    with open(restraints_fpath, 'w') as filout:
+        filout.write(restraints)
+    # Write restraints
+    beadplans_fpath = f"{output}_beads.pdb"
+    with open(beadplans_fpath, 'w') as filout:
+        filout.write(plans)
+    # Return filepaths
+    return restraints_fpath, beadplans_fpath
+
+
+def gen_bead_plans(
+        spacing: float = 40,
+        x_size: float = 200,
+        y_size: float = 200,
+        z_coords: Optional[list[float]] = None,
+        ) -> str:
+    """Generate multiple bead plans.
+
+    Parameters
+    ----------
+    spacing : float, optional
+        Spacing (in Angstrom) between beads in same dimension, by default 40
+    x_size : float, optional
+        Width (in Angstrom) of the plan, by default 200
+    y_size : float, optional
+        Height (in Angstrom) of the plan, by default 200
+    z_coords : Optional[list[float]], optional
+        List of z-coordinates where to generate plans, by default None
+
+    Returns
+    -------
+    bead_plans : str
+        A PDB file containing multiple plans.
+    """
+    # Presets
+    bead_plans: str = ''
+    resindex: int = 0
+    if not z_coords:
+        z_coords = [0]
+    # Loop over z-coords
+    for z in z_coords:
+        plan, resindex = bead_plan(
+            spacing=spacing,
+            x_size=x_size,
+            y_size=y_size,
+            z_coord=z,
+            resindex=resindex,
+            )
+        bead_plans += plan
+    return bead_plans
+    
+    
+def bead_plan(
+        spacing: float = 40,
+        x_size: float = 200,
+        y_size: float = 200,
+        z_coord: float = 0,
+        resindex: int = 0,
+        ) -> tuple[str, int]:
+    """Generate a PDB plan made of beads.
+
+    Parameters
+    ----------
+    spacing : float, optional
+        Spacing (in Angstrom) between beads in same dimension, by default 40
+    x_size : float, optional
+        Width (in Angstrom) of the plan, by default 200
+    y_size : float, optional
+        Height (in Angstrom) of the plan, by default 200
+    z_coord : float, optional
+        Z-coordinate where to generate the plan, by default 0
+    resindex : int, optional
+        From which resiude to start the , by default 0
+
+    Returns
+    -------
+    plan : str
+        The PDB plan made of beads.
+    resindex : int
+        Index of the last residue index added.
+    """
+    plan_beads: list[str] = []
+    # Loop over x coords
+    for x_coord in step_coords(x_size, spacing):
+        # Loop over y coords
+        for y_coord in step_coords(y_size, spacing):
+            resindex += 1
+            # Generate new bead
+            bead = shape_bead(x_coord, y_coord, z_coord, resindex)
+            plan_beads.append(bead)
+    # Finalize plan
+    plan = ''.join(plan_beads)
+    return plan, resindex
+
+
+def step_coords(_size: float, _spacing: float) -> Generator[float, None, None]:
+    """Generate set of evenly spaced coordinates between of defined size.
+
+    Parameters
+    ----------
+    size : float
+        Size (in Angstrom) to be sampled
+    spacing : float
+        Spacing between each coordinate
+
+    Return
+    ------
+    Generator[float, None, None]
+        1D coodinate of current position.
+    """
+    # Convert to absolute value
+    size = abs(_size)
+    spacing = abs(_spacing)
+    # Check if size is indeed greater than spacing
+    if spacing > size:
+        logging.error("Size must be greater than spacing!")
+        raise ValueError
+    return _step_coords(size, spacing)
+
+
+def _step_coords(size: float, spacing: float) -> Generator[float, None, None]:
+    """Generate set of evenly spaced coordinates between of defined size.
+
+    Parameters
+    ----------
+    size : float
+        Size (in Angstrom) to be sampled
+    spacing : float
+        Spacing between each coordinate
+
+    Yields
+    ------
+    float
+        1D coodinate of current position.
+    """
+    # Define initial position
+    coord = - (size / 2)
+    # Define oversized position
+    oversized = (size + spacing) / 2
+    # Loop until oversized
+    while coord <= oversized:
+        yield coord
+        coord += spacing
+
+
+def shape_bead(
+        x: float,
+        y: float,
+        z: float,
+        resindex: int,
+        chain: str = "S",
+        atindex: int = 1,
+        bfactor: float = 1.00,
+        ) -> str:
+    """Generate a PDB shape bead.
+
+    Parameters
+    ----------
+    x : float
+        x coordinate of the bead
+    y : float
+        y coordinate of the bead
+    z : float
+        z coordinate of the bead
+    resindex : int
+        Residue index
+    chain : str, optional
+        Chain id, by default "S"
+    atindex : int, optional
+        Atome index, by default 1
+    bfactor : float, optional
+        B-factor of the bead, by default 1.00
+
+    Returns
+    -------
+    bead : str
+        A valid PDB shape bead.
+    """
+    bead = f"ATOM  {atindex:>5d}  SHA SHA {chain}{resindex:>4d}    {x:-8.3f}{y:-8.3f}{z:-8.3f}  1.00{bfactor:6.2f}         SHA  {os.linesep}"  # noqa : E501
+    return bead
+
+
+def _get_ideal_restraint_dist(spacing: float) -> float:
+    """Computes ideal restraint distance based on spacing.
+
+    Basically, want to return (spacing / 2) - 2
+
+    Parameters
+    ----------
+    spacing : int
+        Spacing between beads.
+
+    Returns
+    -------
+    float
+        Effective distance restraint.
+    """
+    # Compute de distance
+    effective_distance_restraint: float = (spacing / 2) - 2
+    # Make sure it is not out of allowed boundaries
+    bounded_distance_restraint = max(effective_distance_restraint, 2.0)
+    return bounded_distance_restraint
+
+
+def main(
+        pdb: Union[str, Path],
+        residues: Optional[list[str]] = None,
+        output: Optional[str] = None,
+        spacing: float = 40,
+        x_size: float = 200,
+        y_size: float = 200,
+        z_padding: float = 5.0,
+        log_level: str = "INFO",
+        ) -> tuple[str, str]:
+    """Generate both z-restraints and z-surface beads from residue selection.
+
+    Parameters
+    ----------
+    pdb : Union[str, Path]
+        Path to the PDB file to be parsed.
+    residues : list[str]
+        List of strings containing coma separated resids, by default None
+    spacing : float, optional
+        Spacing (in Angstrom) between beads in same dimension, by default 40
+    x_size : float, optional
+        Width (in Angstrom) of the plan, by default 200
+    y_size : float, optional
+        Height (in Angstrom) of the plan, by default 200
+
+    Returns
+    -------
+    tuple[Union[str, Path], Union[str, Path]]
+        Paths to the Z_restraints.tbl and Z_surface.pdb
+    """
+    # Load residue selection
+    res_select = load_selections(residues)
+    # Load corresponding coordinates
+    select_coords, chainids, atomtypes = load_selected_resiudes_coords(
+        pdb, res_select
+        )
+    # Compute z-coordinates for each selection
+    selection_z = get_z_coords(select_coords, padding=z_padding)
+    # Generate corresponding z-surfaces
+    plans = gen_bead_plans(
+        spacing=spacing,
+        x_size=x_size,
+        y_size=y_size,
+        z_coords=[zcoord for zcoord in selection_z.values()],
+        )
+    # Compute ideal restraint distance based on spacing
+    restraint_distance = _get_ideal_restraint_dist(spacing)
+    # Generate corresponding z-surface restraints
+    restraints = gen_z_restraints(
+        res_select,
+        selection_z,
+        rest_dist=restraint_distance,
+        segids=chainids,
+        atome_types=atomtypes,
+        )
+    # Output data
+    restraints_tbl, plans_pdb = output_data(restraints, plans, output=output)
+    return restraints_tbl, plans_pdb
+
+
+gen_z_surface_restraints = main
+
+
+############################
+# COMMAND LINE ENTRY POINT #
+############################
+if __name__ == "__main__":
+    import argparse
+    # Command line interface parser
+    ap = argparse.ArgumentParser(
+        prog="haddock3-restraints",
+        description=__doc__,
+        formatter_class=argparse.RawDescriptionHelpFormatter,
+        )
+    add_z_surf_restraints_arguments(ap)
+    args = vars(ap.parse_args())
+    setup_logging(log_level=args['log_level'])
+    # Launch main
+    restraints_fpath, plan_s_fpath = gen_z_surface_restraints(
+        args['residues'],
+        residues=args['residues'],
+        output=args['output'],
+        spacing=args['spacing'],
+        x_size=args['x_size'],
+        y_size=args['y_size'],
+        z_padding=args['z_padding'],
+        log_level=args["log_level"],
+        )
+    logging.info(restraints_fpath)
+    logging.info(plan_s_fpath)

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/boxtyp20.pdb

@@ -0,0 +1,658 @@
+REMARKS *****  CHARMM water box from Charlie Brooks. ********
+REMARKS * This is a box of 216 3-site water molecules in the experimental
+REMARKS * geometry.  It was constructed from an equilibrated
+REMARKS * configuration of TIP3P (3-site water model of Jorgenson)
+REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3.
+REMARKS * The box edgelength is 18.856 A.  The minimum image periodic
+REMARKS * boundary energy for this configuration using the TIP3P
+REMARKS * potentials is -2150.6833 kcal/mol.
+REMARKS 
+ATOM      1 OH2  WAT     1       2.531   0.596  -2.477        0.000          
+ATOM      2 H1   WAT     1       2.620   1.540  -2.609        0.000          
+ATOM      3 H2   WAT     1       1.892   0.321  -3.135        0.000          
+ATOM      4 OH2  WAT     2       1.464  -0.149   0.942        0.000          
+ATOM      5 H1   WAT     2       1.426  -0.795   1.647        0.000          
+ATOM      6 H2   WAT     2       1.141  -0.615   0.171        0.000          
+ATOM      7 OH2  WAT     3      -6.168  -0.534   2.535        0.000          
+ATOM      8 H1   WAT     3      -6.126  -1.160   3.259        0.000          
+ATOM      9 H2   WAT     3      -5.465   0.089   2.717        0.000          
+ATOM     10 OH2  WAT     4       5.170   2.790  -0.756        0.000          
+ATOM     11 H1   WAT     4       4.729   2.070  -0.306        0.000          
+ATOM     12 H2   WAT     4       5.157   3.511  -0.126        0.000          
+ATOM     13 OH2  WAT     5      -5.244   3.916   1.070        0.000          
+ATOM     14 H1   WAT     5      -5.614   3.114   0.701        0.000          
+ATOM     15 H2   WAT     5      -4.303   3.747   1.117        0.000          
+ATOM     16 OH2  WAT     6      -8.634  -2.424  -3.537        0.000          
+ATOM     17 H1   WAT     6      -9.082  -1.578  -3.555        0.000          
+ATOM     18 H2   WAT     6      -9.195  -3.004  -4.052        0.000          
+ATOM     19 OH2  WAT     7      -7.924  -0.262  -1.411        0.000          
+ATOM     20 H1   WAT     7      -7.710  -1.032  -0.884        0.000          
+ATOM     21 H2   WAT     7      -7.186  -0.173  -2.014        0.000          
+ATOM     22 OH2  WAT     8       2.281   7.895  -0.544        0.000          
+ATOM     23 H1   WAT     8       2.901   7.218  -0.817        0.000          
+ATOM     24 H2   WAT     8       2.073   7.677   0.364        0.000          
+ATOM     25 OH2  WAT     9      -0.147   2.284   1.348        0.000          
+ATOM     26 H1   WAT     9       0.157   1.598   0.754        0.000          
+ATOM     27 H2   WAT     9       0.575   2.402   1.966        0.000          
+ATOM     28 OH2  WAT    10       8.516  -6.115   2.209        0.000          
+ATOM     29 H1   WAT    10       8.565  -5.505   2.945        0.000          
+ATOM     30 H2   WAT    10       8.942  -5.654   1.486        0.000          
+ATOM     31 OH2  WAT    11       2.994  -3.322   1.676        0.000          
+ATOM     32 H1   WAT    11       3.137  -4.269   1.696        0.000          
+ATOM     33 H2   WAT    11       2.888  -3.115   0.747        0.000          
+ATOM     34 OH2  WAT    12      -3.851  -5.221  -1.052        0.000          
+ATOM     35 H1   WAT    12      -3.808  -4.361  -1.470        0.000          
+ATOM     36 H2   WAT    12      -4.309  -5.773  -1.685        0.000          
+ATOM     37 OH2  WAT    13       3.871  -5.090  -2.651        0.000          
+ATOM     38 H1   WAT    13       4.517  -5.419  -2.026        0.000          
+ATOM     39 H2   WAT    13       4.381  -4.572  -3.274        0.000          
+ATOM     40 OH2  WAT    14      -7.231  -2.824  -0.290        0.000          
+ATOM     41 H1   WAT    14      -6.577  -3.374   0.142        0.000          
+ATOM     42 H2   WAT    14      -7.207  -3.098  -1.206        0.000          
+ATOM     43 OH2  WAT    15      -2.075  -1.274  -1.074        0.000          
+ATOM     44 H1   WAT    15      -1.459  -1.800  -0.565        0.000          
+ATOM     45 H2   WAT    15      -2.661  -1.914  -1.478        0.000          
+ATOM     46 OH2  WAT    16       8.908  -4.637   4.445        0.000          
+ATOM     47 H1   WAT    16       8.219  -3.979   4.350        0.000          
+ATOM     48 H2   WAT    16       8.923  -4.834   5.382        0.000          
+ATOM     49 OH2  WAT    17      -5.041  -6.303   3.022        0.000          
+ATOM     50 H1   WAT    17      -5.260  -5.773   2.256        0.000          
+ATOM     51 H2   WAT    17      -5.709  -6.076   3.670        0.000          
+ATOM     52 OH2  WAT    18       2.328   3.197  -3.434        0.000          
+ATOM     53 H1   WAT    18       2.032   2.875  -4.285        0.000          
+ATOM     54 H2   WAT    18       2.004   4.097  -3.392        0.000          
+ATOM     55 OH2  WAT    19      -2.472   1.373   3.310        0.000          
+ATOM     56 H1   WAT    19      -3.212   1.971   3.413        0.000          
+ATOM     57 H2   WAT    19      -1.758   1.927   2.994        0.000          
+ATOM     58 OH2  WAT    20       5.635  -5.799  -0.670        0.000          
+ATOM     59 H1   WAT    20       5.420  -6.565  -0.138        0.000          
+ATOM     60 H2   WAT    20       6.291  -5.327  -0.157        0.000          
+ATOM     61 OH2  WAT    21      -5.447  -4.411   0.975        0.000          
+ATOM     62 H1   WAT    21      -4.834  -3.778   1.348        0.000          
+ATOM     63 H2   WAT    21      -4.935  -4.883   0.318        0.000          
+ATOM     64 OH2  WAT    22      -4.064   3.337   4.097        0.000          
+ATOM     65 H1   WAT    22      -4.070   4.216   3.719        0.000          
+ATOM     66 H2   WAT    22      -4.918   3.254   4.522        0.000          
+ATOM     67 OH2  WAT    23      -7.943   3.008  -5.121        0.000          
+ATOM     68 H1   WAT    23      -8.215   3.237  -6.010        0.000          
+ATOM     69 H2   WAT    23      -7.898   3.846  -4.661        0.000          
+ATOM     70 OH2  WAT    24       5.682   4.630   1.592        0.000          
+ATOM     71 H1   WAT    24       4.740   4.688   1.753        0.000          
+ATOM     72 H2   WAT    24       5.958   5.536   1.455        0.000          
+ATOM     73 OH2  WAT    25       5.982  -7.084   3.009        0.000          
+ATOM     74 H1   WAT    25       5.246  -6.473   2.971        0.000          
+ATOM     75 H2   WAT    25       6.666  -6.669   2.483        0.000          
+ATOM     76 OH2  WAT    26      -1.015  -8.997   0.475        0.000          
+ATOM     77 H1   WAT    26      -1.132  -9.946   0.421        0.000          
+ATOM     78 H2   WAT    26      -1.870  -8.665   0.748        0.000          
+ATOM     79 OH2  WAT    27       3.934   6.411  -1.783        0.000          
+ATOM     80 H1   WAT    27       4.359   5.704  -2.268        0.000          
+ATOM     81 H2   WAT    27       4.251   7.212  -2.200        0.000          
+ATOM     82 OH2  WAT    28       5.093   4.312  -3.274        0.000          
+ATOM     83 H1   WAT    28       4.836   3.622  -3.886        0.000          
+ATOM     84 H2   WAT    28       5.164   3.869  -2.429        0.000          
+ATOM     85 OH2  WAT    29       6.779   2.878   5.203        0.000          
+ATOM     86 H1   WAT    29       6.919   2.287   4.464        0.000          
+ATOM     87 H2   WAT    29       6.947   3.751   4.847        0.000          
+ATOM     88 OH2  WAT    30       1.252  -0.160  -5.025        0.000          
+ATOM     89 H1   WAT    30       0.540   0.375  -5.376        0.000          
+ATOM     90 H2   WAT    30       1.943  -0.104  -5.685        0.000          
+ATOM     91 OH2  WAT    31       1.306  -1.702  -7.986        0.000          
+ATOM     92 H1   WAT    31       2.007  -1.680  -7.335        0.000          
+ATOM     93 H2   WAT    31       1.608  -2.330  -8.642        0.000          
+ATOM     94 OH2  WAT    32       8.621  -0.782   3.269        0.000          
+ATOM     95 H1   WAT    32       7.969  -0.087   3.358        0.000          
+ATOM     96 H2   WAT    32       9.086  -0.572   2.459        0.000          
+ATOM     97 OH2  WAT    33       4.658   0.050  -4.073        0.000          
+ATOM     98 H1   WAT    33       3.926   0.278  -3.500        0.000          
+ATOM     99 H2   WAT    33       5.105  -0.664  -3.618        0.000          
+ATOM    100 OH2  WAT    34       4.555  -1.776   4.995        0.000          
+ATOM    101 H1   WAT    34       4.635  -1.013   5.567        0.000          
+ATOM    102 H2   WAT    34       3.954  -1.497   4.304        0.000          
+ATOM    103 OH2  WAT    35      -3.697   0.680  -2.190        0.000          
+ATOM    104 H1   WAT    35      -4.027   0.310  -3.009        0.000          
+ATOM    105 H2   WAT    35      -3.109   0.010  -1.844        0.000          
+ATOM    106 OH2  WAT    36      -2.330   4.108   0.491        0.000          
+ATOM    107 H1   WAT    36      -2.425   3.530  -0.266        0.000          
+ATOM    108 H2   WAT    36      -1.601   3.737   0.987        0.000          
+ATOM    109 OH2  WAT    37      -3.330  -0.551   1.443        0.000          
+ATOM    110 H1   WAT    37      -2.765  -0.430   0.680        0.000          
+ATOM    111 H2   WAT    37      -3.011   0.086   2.082        0.000          
+ATOM    112 OH2  WAT    38       2.979   4.952   2.177        0.000          
+ATOM    113 H1   WAT    38       2.738   5.614   2.825        0.000          
+ATOM    114 H2   WAT    38       2.781   4.118   2.602        0.000          
+ATOM    115 OH2  WAT    39      -2.450   3.848   6.160        0.000          
+ATOM    116 H1   WAT    39      -2.762   4.630   6.616        0.000          
+ATOM    117 H2   WAT    39      -3.100   3.695   5.474        0.000          
+ATOM    118 OH2  WAT    40       3.529  -0.788  -6.388        0.000          
+ATOM    119 H1   WAT    40       4.108  -0.638  -5.641        0.000          
+ATOM    120 H2   WAT    40       3.943  -0.317  -7.111        0.000          
+ATOM    121 OH2  WAT    41      -5.530   0.046   5.389        0.000          
+ATOM    122 H1   WAT    41      -5.460   0.697   6.087        0.000          
+ATOM    123 H2   WAT    41      -6.421   0.149   5.054        0.000          
+ATOM    124 OH2  WAT    42       1.255   5.949  -2.953        0.000          
+ATOM    125 H1   WAT    42       1.729   6.244  -2.175        0.000          
+ATOM    126 H2   WAT    42       0.692   6.687  -3.186        0.000          
+ATOM    127 OH2  WAT    43      -4.211   5.920   6.924        0.000          
+ATOM    128 H1   WAT    43      -4.203   5.784   5.976        0.000          
+ATOM    129 H2   WAT    43      -5.127   5.802   7.176        0.000          
+ATOM    130 OH2  WAT    44       7.227  -9.038  -6.575        0.000          
+ATOM    131 H1   WAT    44       6.328  -8.899  -6.280        0.000          
+ATOM    132 H2   WAT    44       7.479  -8.207  -6.977        0.000          
+ATOM    133 OH2  WAT    45      -4.707  -0.250  -4.601        0.000          
+ATOM    134 H1   WAT    45      -4.999   0.518  -5.092        0.000          
+ATOM    135 H2   WAT    45      -5.381  -0.910  -4.764        0.000          
+ATOM    136 OH2  WAT    46       8.417   5.328  -8.198        0.000          
+ATOM    137 H1   WAT    46       8.490   6.267  -8.028        0.000          
+ATOM    138 H2   WAT    46       9.322   5.023  -8.255        0.000          
+ATOM    139 OH2  WAT    47      -8.614   2.113   4.214        0.000          
+ATOM    140 H1   WAT    47      -9.115   2.085   3.399        0.000          
+ATOM    141 H2   WAT    47      -8.608   1.207   4.524        0.000          
+ATOM    142 OH2  WAT    48      -8.863   4.893   1.098        0.000          
+ATOM    143 H1   WAT    48      -7.917   4.749   1.079        0.000          
+ATOM    144 H2   WAT    48      -8.976   5.677   1.635        0.000          
+ATOM    145 OH2  WAT    49       9.334   5.559   6.780        0.000          
+ATOM    146 H1   WAT    49       9.285   4.604   6.743        0.000          
+ATOM    147 H2   WAT    49       8.508   5.827   7.182        0.000          
+ATOM    148 OH2  WAT    50       0.313   5.133   5.656        0.000          
+ATOM    149 H1   WAT    50       0.400   5.959   6.131        0.000          
+ATOM    150 H2   WAT    50      -0.551   4.803   5.905        0.000          
+ATOM    151 OH2  WAT    51       0.727   8.905  -4.538        0.000          
+ATOM    152 H1   WAT    51       0.652   8.784  -5.484        0.000          
+ATOM    153 H2   WAT    51       0.760   9.855  -4.419        0.000          
+ATOM    154 OH2  WAT    52      -5.619   7.694  -2.757        0.000          
+ATOM    155 H1   WAT    52      -5.467   7.346  -1.878        0.000          
+ATOM    156 H2   WAT    52      -6.470   7.338  -3.012        0.000          
+ATOM    157 OH2  WAT    53       3.829   8.059  -7.535        0.000          
+ATOM    158 H1   WAT    53       4.204   7.315  -8.006        0.000          
+ATOM    159 H2   WAT    53       3.833   7.789  -6.617        0.000          
+ATOM    160 OH2  WAT    54       3.498   7.985  -4.786        0.000          
+ATOM    161 H1   WAT    54       2.563   8.085  -4.607        0.000          
+ATOM    162 H2   WAT    54       3.778   7.276  -4.208        0.000          
+ATOM    163 OH2  WAT    55       6.486  -2.948   7.260        0.000          
+ATOM    164 H1   WAT    55       6.079  -2.467   6.540        0.000          
+ATOM    165 H2   WAT    55       6.527  -3.853   6.953        0.000          
+ATOM    166 OH2  WAT    56      -6.365   3.436   5.257        0.000          
+ATOM    167 H1   WAT    56      -6.148   3.075   6.117        0.000          
+ATOM    168 H2   WAT    56      -7.220   3.062   5.047        0.000          
+ATOM    169 OH2  WAT    57      -3.746  -8.094   1.253        0.000          
+ATOM    170 H1   WAT    57      -4.607  -8.181   0.845        0.000          
+ATOM    171 H2   WAT    57      -3.768  -7.238   1.680        0.000          
+ATOM    172 OH2  WAT    58       0.917  -8.372   4.627        0.000          
+ATOM    173 H1   WAT    58       1.337  -8.787   5.380        0.000          
+ATOM    174 H2   WAT    58      -0.016  -8.550   4.744        0.000          
+ATOM    175 OH2  WAT    59       4.243  -4.616   5.481        0.000          
+ATOM    176 H1   WAT    59       3.729  -4.742   6.278        0.000          
+ATOM    177 H2   WAT    59       4.088  -3.704   5.236        0.000          
+ATOM    178 OH2  WAT    60       5.006   0.245  -8.758        0.000          
+ATOM    179 H1   WAT    60       5.048   0.022  -9.688        0.000          
+ATOM    180 H2   WAT    60       5.855   0.643  -8.568        0.000          
+ATOM    181 OH2  WAT    61       0.579  -5.879  -8.088        0.000          
+ATOM    182 H1   WAT    61       0.325  -5.860  -7.165        0.000          
+ATOM    183 H2   WAT    61       0.322  -6.751  -8.389        0.000          
+ATOM    184 OH2  WAT    62      -3.655  -3.128   2.348        0.000          
+ATOM    185 H1   WAT    62      -4.297  -3.169   3.057        0.000          
+ATOM    186 H2   WAT    62      -3.618  -2.202   2.110        0.000          
+ATOM    187 OH2  WAT    63      -3.658  -2.907  -2.740        0.000          
+ATOM    188 H1   WAT    63      -4.551  -3.248  -2.799        0.000          
+ATOM    189 H2   WAT    63      -3.207  -3.284  -3.496        0.000          
+ATOM    190 OH2  WAT    64       1.878  -2.491  -3.923        0.000          
+ATOM    191 H1   WAT    64       1.469  -1.676  -4.215        0.000          
+ATOM    192 H2   WAT    64       2.598  -2.631  -4.538        0.000          
+ATOM    193 OH2  WAT    65       0.980  -2.316   7.565        0.000          
+ATOM    194 H1   WAT    65       0.417  -3.020   7.885        0.000          
+ATOM    195 H2   WAT    65       1.806  -2.436   8.032        0.000          
+ATOM    196 OH2  WAT    66       2.882  -3.045  -1.109        0.000          
+ATOM    197 H1   WAT    66       2.687  -2.440  -1.824        0.000          
+ATOM    198 H2   WAT    66       3.064  -3.879  -1.544        0.000          
+ATOM    199 OH2  WAT    67      -5.905  -2.808   4.215        0.000          
+ATOM    200 H1   WAT    67      -5.943  -2.408   5.083        0.000          
+ATOM    201 H2   WAT    67      -6.396  -3.625   4.305        0.000          
+ATOM    202 OH2  WAT    68      -2.539  -5.434  -8.987        0.000          
+ATOM    203 H1   WAT    68      -2.970  -5.879  -8.257        0.000          
+ATOM    204 H2   WAT    68      -3.257  -5.062  -9.499        0.000          
+ATOM    205 OH2  WAT    69      -9.297  -5.692  -1.935        0.000          
+ATOM    206 H1   WAT    69      -8.666  -5.721  -1.215        0.000          
+ATOM    207 H2   WAT    69      -8.847  -6.117  -2.665        0.000          
+ATOM    208 OH2  WAT    70      -8.022  -4.946  -6.511        0.000          
+ATOM    209 H1   WAT    70      -7.548  -4.355  -7.096        0.000          
+ATOM    210 H2   WAT    70      -8.740  -4.415  -6.164        0.000          
+ATOM    211 OH2  WAT    71       2.146  -1.407   3.562        0.000          
+ATOM    212 H1   WAT    71       2.470  -2.038   2.919        0.000          
+ATOM    213 H2   WAT    71       1.706  -1.942   4.223        0.000          
+ATOM    214 OH2  WAT    72      -1.076  -5.480  -1.654        0.000          
+ATOM    215 H1   WAT    72      -1.987  -5.423  -1.365        0.000          
+ATOM    216 H2   WAT    72      -0.571  -5.540  -0.843        0.000          
+ATOM    217 OH2  WAT    73      -6.248  -3.851  -2.827        0.000          
+ATOM    218 H1   WAT    73      -7.137  -3.751  -3.167        0.000          
+ATOM    219 H2   WAT    73      -5.952  -4.693  -3.173        0.000          
+ATOM    220 OH2  WAT    74      -2.595  -3.851  -5.171        0.000          
+ATOM    221 H1   WAT    74      -1.663  -3.722  -4.993        0.000          
+ATOM    222 H2   WAT    74      -2.810  -3.181  -5.820        0.000          
+ATOM    223 OH2  WAT    75       3.329  -6.245   1.610        0.000          
+ATOM    224 H1   WAT    75       2.652  -6.114   2.274        0.000          
+ATOM    225 H2   WAT    75       2.843  -6.400   0.800        0.000          
+ATOM    226 OH2  WAT    76      -3.921  -2.656  -7.604        0.000          
+ATOM    227 H1   WAT    76      -4.463  -3.036  -8.295        0.000          
+ATOM    228 H2   WAT    76      -3.087  -2.462  -8.033        0.000          
+ATOM    229 OH2  WAT    77       6.616   9.427   7.887        0.000          
+ATOM    230 H1   WAT    77       6.816   9.851   7.052        0.000          
+ATOM    231 H2   WAT    77       7.272   9.770   8.494        0.000          
+ATOM    232 OH2  WAT    78      -5.786   1.901   7.495        0.000          
+ATOM    233 H1   WAT    78      -5.053   2.155   8.056        0.000          
+ATOM    234 H2   WAT    78      -6.566   2.105   8.010        0.000          
+ATOM    235 OH2  WAT    79       0.244  -2.692   0.233        0.000          
+ATOM    236 H1   WAT    79       0.808  -3.239  -0.314        0.000          
+ATOM    237 H2   WAT    79       0.096  -3.214   1.022        0.000          
+ATOM    238 OH2  WAT    80      -4.754  -6.556  -3.349        0.000          
+ATOM    239 H1   WAT    80      -5.071  -7.458  -3.384        0.000          
+ATOM    240 H2   WAT    80      -3.973  -6.554  -3.901        0.000          
+ATOM    241 OH2  WAT    81      -1.130  -4.304   2.647        0.000          
+ATOM    242 H1   WAT    81      -1.965  -3.850   2.757        0.000          
+ATOM    243 H2   WAT    81      -0.606  -4.028   3.399        0.000          
+ATOM    244 OH2  WAT    82      -0.586   1.909  -5.668        0.000          
+ATOM    245 H1   WAT    82      -1.330   1.402  -5.991        0.000          
+ATOM    246 H2   WAT    82      -0.720   1.958  -4.722        0.000          
+ATOM    247 OH2  WAT    83       6.564   1.042   3.118        0.000          
+ATOM    248 H1   WAT    83       7.206   1.499   2.575        0.000          
+ATOM    249 H2   WAT    83       5.734   1.155   2.656        0.000          
+ATOM    250 OH2  WAT    84       3.312  -5.277  -7.469        0.000          
+ATOM    251 H1   WAT    84       2.374  -5.165  -7.620        0.000          
+ATOM    252 H2   WAT    84       3.609  -4.420  -7.163        0.000          
+ATOM    253 OH2  WAT    85       0.934   2.093   5.569        0.000          
+ATOM    254 H1   WAT    85       0.588   1.712   6.375        0.000          
+ATOM    255 H2   WAT    85       0.734   3.027   5.640        0.000          
+ATOM    256 OH2  WAT    86       4.030  -3.410  -5.808        0.000          
+ATOM    257 H1   WAT    86       4.922  -3.547  -5.489        0.000          
+ATOM    258 H2   WAT    86       4.087  -2.619  -6.345        0.000          
+ATOM    259 OH2  WAT    87      -5.461   1.204   0.101        0.000          
+ATOM    260 H1   WAT    87      -4.716   1.202  -0.500        0.000          
+ATOM    261 H2   WAT    87      -5.383   0.380   0.583        0.000          
+ATOM    262 OH2  WAT    88       1.540   3.368  -6.643        0.000          
+ATOM    263 H1   WAT    88       1.245   4.194  -6.261        0.000          
+ATOM    264 H2   WAT    88       0.837   2.748  -6.447        0.000          
+ATOM    265 OH2  WAT    89      -8.453  -0.335   5.416        0.000          
+ATOM    266 H1   WAT    89      -8.230  -0.753   6.248        0.000          
+ATOM    267 H2   WAT    89      -9.055  -0.948   4.994        0.000          
+ATOM    268 OH2  WAT    90      -1.436  -0.818   7.629        0.000          
+ATOM    269 H1   WAT    90      -1.732  -0.984   6.734        0.000          
+ATOM    270 H2   WAT    90      -0.505  -1.038   7.619        0.000          
+ATOM    271 OH2  WAT    91       3.184   4.555   5.519        0.000          
+ATOM    272 H1   WAT    91       2.283   4.738   5.251        0.000          
+ATOM    273 H2   WAT    91       3.218   4.814   6.440        0.000          
+ATOM    274 OH2  WAT    92       8.915  -3.200  -6.114        0.000          
+ATOM    275 H1   WAT    92       8.361  -3.596  -6.786        0.000          
+ATOM    276 H2   WAT    92       9.016  -2.290  -6.391        0.000          
+ATOM    277 OH2  WAT    93       8.879   2.600   6.723        0.000          
+ATOM    278 H1   WAT    93       8.027   2.838   6.356        0.000          
+ATOM    279 H2   WAT    93       9.469   2.583   5.970        0.000          
+ATOM    280 OH2  WAT    94       7.211   5.586  -5.649        0.000          
+ATOM    281 H1   WAT    94       6.838   4.760  -5.339        0.000          
+ATOM    282 H2   WAT    94       7.488   5.403  -6.546        0.000          
+ATOM    283 OH2  WAT    95       4.371   0.394   1.373        0.000          
+ATOM    284 H1   WAT    95       3.443   0.162   1.346        0.000          
+ATOM    285 H2   WAT    95       4.822  -0.383   1.043        0.000          
+ATOM    286 OH2  WAT    96      -3.086   4.722  -2.494        0.000          
+ATOM    287 H1   WAT    96      -2.559   5.495  -2.695        0.000          
+ATOM    288 H2   WAT    96      -3.966   4.947  -2.796        0.000          
+ATOM    289 OH2  WAT    97      -7.331  -0.416  -7.907        0.000          
+ATOM    290 H1   WAT    97      -6.715   0.211  -7.528        0.000          
+ATOM    291 H2   WAT    97      -8.193  -0.100  -7.636        0.000          
+ATOM    292 OH2  WAT    98      -1.659   2.385  -2.918        0.000          
+ATOM    293 H1   WAT    98      -1.900   3.310  -2.876        0.000          
+ATOM    294 H2   WAT    98      -2.399   1.926  -2.522        0.000          
+ATOM    295 OH2  WAT    99      -1.144   6.534   3.397        0.000          
+ATOM    296 H1   WAT    99      -0.781   7.389   3.164        0.000          
+ATOM    297 H2   WAT    99      -0.612   6.242   4.138        0.000          
+ATOM    298 OH2  WAT   100      -2.975   7.407  -3.373        0.000          
+ATOM    299 H1   WAT   100      -3.925   7.512  -3.321        0.000          
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+ATOM    301 OH2  WAT   101       2.400   2.633   3.098        0.000          
+ATOM    302 H1   WAT   101       1.974   2.406   3.924        0.000          
+ATOM    303 H2   WAT   101       2.981   1.895   2.915        0.000          
+ATOM    304 OH2  WAT   102       4.603   3.562  -7.828        0.000          
+ATOM    305 H1   WAT   102       4.956   3.182  -7.024        0.000          
+ATOM    306 H2   WAT   102       3.654   3.469  -7.742        0.000          
+ATOM    307 OH2  WAT   103       5.059   7.185   5.567        0.000          
+ATOM    308 H1   WAT   103       4.457   6.630   5.072        0.000          
+ATOM    309 H2   WAT   103       5.340   7.852   4.941        0.000          
+ATOM    310 OH2  WAT   104       9.107   8.042  -7.627        0.000          
+ATOM    311 H1   WAT   104       9.850   8.628  -7.767        0.000          
+ATOM    312 H2   WAT   104       8.412   8.610  -7.294        0.000          
+ATOM    313 OH2  WAT   105      -6.819  -5.582   4.974        0.000          
+ATOM    314 H1   WAT   105      -7.712  -5.243   4.907        0.000          
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+ATOM    316 OH2  WAT   106       5.469   2.235  -5.602        0.000          
+ATOM    317 H1   WAT   106       5.192   1.507  -5.046        0.000          
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+ATOM    319 OH2  WAT   107      -7.168   6.223   3.409        0.000          
+ATOM    320 H1   WAT   107      -6.951   5.291   3.378        0.000          
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+ATOM    322 OH2  WAT   108      -1.306   4.674  -9.381        0.000          
+ATOM    323 H1   WAT   108      -1.067   3.926  -9.929        0.000          
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+ATOM    326 H1   WAT   109      -2.222   3.724  -6.135        0.000          
+ATOM    327 H2   WAT   109      -2.372   5.151  -6.619        0.000          
+ATOM    328 OH2  WAT   110      -5.916   1.497  -6.415        0.000          
+ATOM    329 H1   WAT   110      -6.602   1.849  -5.848        0.000          
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+ATOM    331 OH2  WAT   111       1.916  -5.841   3.864        0.000          
+ATOM    332 H1   WAT   111       2.614  -5.767   4.514        0.000          
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+ATOM    334 OH2  WAT   112       2.700  -6.189  -5.039        0.000          
+ATOM    335 H1   WAT   112       2.920  -5.717  -5.842        0.000          
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+ATOM    338 H1   WAT   113      -0.448   6.439  -6.123        0.000          
+ATOM    339 H2   WAT   113       0.898   6.417  -6.816        0.000          
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+ATOM    341 H1   WAT   114       0.712  -3.957  -4.158        0.000          
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+ATOM    343 OH2  WAT   115       0.436  -3.475   4.981        0.000          
+ATOM    344 H1   WAT   115       0.555  -2.901   5.738        0.000          
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+ATOM    346 OH2  WAT   116       0.784  -7.380  -3.266        0.000          
+ATOM    347 H1   WAT   116       0.437  -6.762  -2.621        0.000          
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+ATOM    349 OH2  WAT   117      -2.293   6.985  -6.194        0.000          
+ATOM    350 H1   WAT   117      -2.132   7.785  -6.695        0.000          
+ATOM    351 H2   WAT   117      -2.490   7.292  -5.309        0.000          
+ATOM    352 OH2  WAT   118      -3.559  -6.317  -6.578        0.000          
+ATOM    353 H1   WAT   118      -3.642  -5.428  -6.232        0.000          
+ATOM    354 H2   WAT   118      -2.669  -6.582  -6.347        0.000          
+ATOM    355 OH2  WAT   119       6.640  -5.568   5.816        0.000          
+ATOM    356 H1   WAT   119       5.724  -5.305   5.728        0.000          
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+ATOM    358 OH2  WAT   120       5.242  -1.817  -0.088        0.000          
+ATOM    359 H1   WAT   120       4.445  -2.232  -0.417        0.000          
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+ATOM    361 OH2  WAT   121      -5.300   4.111  -7.518        0.000          
+ATOM    362 H1   WAT   121      -4.708   4.810  -7.242        0.000          
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+ATOM    364 OH2  WAT   122      -6.984  -3.225  -8.402        0.000          
+ATOM    365 H1   WAT   122      -7.029  -2.286  -8.223        0.000          
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+ATOM    368 H1   WAT   123       6.173   8.117   0.877        0.000          
+ATOM    369 H2   WAT   123       7.261   7.511   1.737        0.000          
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+ATOM    371 H1   WAT   124      -6.405  -8.384  -0.656        0.000          
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+ATOM    373 OH2  WAT   125      -7.246   5.497  -3.568        0.000          
+ATOM    374 H1   WAT   125      -8.078   5.970  -3.541        0.000          
+ATOM    375 H2   WAT   125      -6.700   6.007  -4.167        0.000          
+ATOM    376 OH2  WAT   126      -7.957   8.110   7.762        0.000          
+ATOM    377 H1   WAT   126      -7.417   7.893   8.521        0.000          
+ATOM    378 H2   WAT   126      -8.438   7.304   7.572        0.000          
+ATOM    379 OH2  WAT   127      -3.360   7.029   9.382        0.000          
+ATOM    380 H1   WAT   127      -2.592   6.570   9.723        0.000          
+ATOM    381 H2   WAT   127      -3.381   6.803   8.452        0.000          
+ATOM    382 OH2  WAT   128       0.732   6.537  -9.243        0.000          
+ATOM    383 H1   WAT   128       0.088   5.906  -8.921        0.000          
+ATOM    384 H2   WAT   128       1.494   6.006  -9.475        0.000          
+ATOM    385 OH2  WAT   129       3.217   5.409   8.111        0.000          
+ATOM    386 H1   WAT   129       2.866   4.553   8.354        0.000          
+ATOM    387 H2   WAT   129       3.943   5.552   8.718        0.000          
+ATOM    388 OH2  WAT   130       5.336   6.354  -9.009        0.000          
+ATOM    389 H1   WAT   130       5.619   5.560  -8.556        0.000          
+ATOM    390 H2   WAT   130       6.076   6.587  -9.570        0.000          
+ATOM    391 OH2  WAT   131      -8.050   1.920   8.716        0.000          
+ATOM    392 H1   WAT   131      -7.906   1.018   8.430        0.000          
+ATOM    393 H2   WAT   131      -8.823   2.206   8.228        0.000          
+ATOM    394 OH2  WAT   132      -3.709   2.264  -9.152        0.000          
+ATOM    395 H1   WAT   132      -3.645   1.470  -8.621        0.000          
+ATOM    396 H2   WAT   132      -3.056   2.145  -9.841        0.000          
+ATOM    397 OH2  WAT   133      -1.395   1.890   8.149        0.000          
+ATOM    398 H1   WAT   133      -1.723   2.161   7.291        0.000          
+ATOM    399 H2   WAT   133      -1.243   0.949   8.061        0.000          
+ATOM    400 OH2  WAT   134       1.643   3.311  -9.416        0.000          
+ATOM    401 H1   WAT   134       1.375   3.491  -8.515        0.000          
+ATOM    402 H2   WAT   134       1.437   2.385  -9.547        0.000          
+ATOM    403 OH2  WAT   135       4.340   1.806   5.532        0.000          
+ATOM    404 H1   WAT   135       5.085   2.394   5.412        0.000          
+ATOM    405 H2   WAT   135       3.583   2.388   5.595        0.000          
+ATOM    406 OH2  WAT   136      -7.218  -0.880   8.136        0.000          
+ATOM    407 H1   WAT   136      -6.810  -1.737   8.015        0.000          
+ATOM    408 H2   WAT   136      -7.478  -0.865   9.057        0.000          
+ATOM    409 OH2  WAT   137      -2.560   0.236  -6.846        0.000          
+ATOM    410 H1   WAT   137      -3.019  -0.248  -6.160        0.000          
+ATOM    411 H2   WAT   137      -2.305  -0.432  -7.482        0.000          
+ATOM    412 OH2  WAT   138      -3.271  -1.871   5.510        0.000          
+ATOM    413 H1   WAT   138      -3.889  -1.196   5.791        0.000          
+ATOM    414 H2   WAT   138      -2.927  -1.550   4.677        0.000          
+ATOM    415 OH2  WAT   139      -1.489  -1.521  -8.583        0.000          
+ATOM    416 H1   WAT   139      -1.669  -1.675  -9.511        0.000          
+ATOM    417 H2   WAT   139      -0.538  -1.413  -8.539        0.000          
+ATOM    418 OH2  WAT   140       1.749   0.600   8.788        0.000          
+ATOM    419 H1   WAT   140       2.702   0.684   8.760        0.000          
+ATOM    420 H2   WAT   140       1.589  -0.111   9.407        0.000          
+ATOM    421 OH2  WAT   141       7.901   0.834  -9.138        0.000          
+ATOM    422 H1   WAT   141       7.628   0.409  -9.951        0.000          
+ATOM    423 H2   WAT   141       7.941   1.765  -9.355        0.000          
+ATOM    424 OH2  WAT   142      -2.931  -4.516   6.593        0.000          
+ATOM    425 H1   WAT   142      -2.781  -5.245   5.990        0.000          
+ATOM    426 H2   WAT   142      -2.929  -3.739   6.034        0.000          
+ATOM    427 OH2  WAT   143      -2.519  -6.146   4.085        0.000          
+ATOM    428 H1   WAT   143      -1.983  -5.695   3.433        0.000          
+ATOM    429 H2   WAT   143      -3.371  -6.254   3.663        0.000          
+ATOM    430 OH2  WAT   144      -0.937  -0.707   4.325        0.000          
+ATOM    431 H1   WAT   144      -0.186  -0.863   3.752        0.000          
+ATOM    432 H2   WAT   144      -1.276   0.145   4.049        0.000          
+ATOM    433 OH2  WAT   145       3.479  -2.892   9.353        0.000          
+ATOM    434 H1   WAT   145       3.671  -3.823   9.242        0.000          
+ATOM    435 H2   WAT   145       4.336  -2.467   9.343        0.000          
+ATOM    436 OH2  WAT   146       4.795  -0.103   7.431        0.000          
+ATOM    437 H1   WAT   146       4.514   0.606   6.853        0.000          
+ATOM    438 H2   WAT   146       5.738  -0.176   7.280        0.000          
+ATOM    439 OH2  WAT   147      -4.453  -3.318   8.504        0.000          
+ATOM    440 H1   WAT   147      -5.220  -3.850   8.294        0.000          
+ATOM    441 H2   WAT   147      -3.774  -3.628   7.905        0.000          
+ATOM    442 OH2  WAT   148      -1.713  -8.690   4.517        0.000          
+ATOM    443 H1   WAT   148      -1.811  -7.743   4.411        0.000          
+ATOM    444 H2   WAT   148      -2.456  -9.062   4.041        0.000          
+ATOM    445 OH2  WAT   149      -0.449  -4.368   8.080        0.000          
+ATOM    446 H1   WAT   149      -0.685  -4.588   8.982        0.000          
+ATOM    447 H2   WAT   149      -1.232  -4.575   7.571        0.000          
+ATOM    448 OH2  WAT   150       2.267  -5.241   7.156        0.000          
+ATOM    449 H1   WAT   150       1.319  -5.209   7.288        0.000          
+ATOM    450 H2   WAT   150       2.579  -5.866   7.810        0.000          
+ATOM    451 OH2  WAT   151       3.901  -6.607   9.161        0.000          
+ATOM    452 H1   WAT   151       3.804  -7.559   9.155        0.000          
+ATOM    453 H2   WAT   151       3.579  -6.338  10.022        0.000          
+ATOM    454 OH2  WAT   152      -6.272  -5.397   8.209        0.000          
+ATOM    455 H1   WAT   152      -6.061  -6.104   7.598        0.000          
+ATOM    456 H2   WAT   152      -6.384  -5.835   9.053        0.000          
+ATOM    457 OH2  WAT   153      -1.491  -9.396   7.188        0.000          
+ATOM    458 H1   WAT   153      -0.779 -10.036   7.174        0.000          
+ATOM    459 H2   WAT   153      -1.592  -9.129   6.274        0.000          
+ATOM    460 OH2  WAT   154      -1.138  -7.713   9.242        0.000          
+ATOM    461 H1   WAT   154      -1.269  -8.189   8.421        0.000          
+ATOM    462 H2   WAT   154      -1.737  -6.969   9.186        0.000          
+ATOM    463 OH2  WAT   155      -1.591   9.170  -7.582        0.000          
+ATOM    464 H1   WAT   155      -0.658   9.328  -7.438        0.000          
+ATOM    465 H2   WAT   155      -1.855   9.845  -8.207        0.000          
+ATOM    466 OH2  WAT   156      -8.023   3.806  -8.099        0.000          
+ATOM    467 H1   WAT   156      -7.109   3.885  -7.826        0.000          
+ATOM    468 H2   WAT   156      -8.016   3.119  -8.766        0.000          
+ATOM    469 OH2  WAT   157      -9.374   9.199  -3.022        0.000          
+ATOM    470 H1   WAT   157     -10.021   8.737  -3.555        0.000          
+ATOM    471 H2   WAT   157      -9.019   8.527  -2.439        0.000          
+ATOM    472 OH2  WAT   158      -8.504   7.280  -1.217        0.000          
+ATOM    473 H1   WAT   158      -8.838   6.399  -1.045        0.000          
+ATOM    474 H2   WAT   158      -8.282   7.625  -0.353        0.000          
+ATOM    475 OH2  WAT   159       9.045   8.089   1.763        0.000          
+ATOM    476 H1   WAT   159       9.023   8.274   2.702        0.000          
+ATOM    477 H2   WAT   159       9.735   8.658   1.422        0.000          
+ATOM    478 OH2  WAT   160       8.608   7.656   4.685        0.000          
+ATOM    479 H1   WAT   160       8.121   6.921   4.314        0.000          
+ATOM    480 H2   WAT   160       9.157   7.263   5.363        0.000          
+ATOM    481 OH2  WAT   161       7.059   3.446   9.323        0.000          
+ATOM    482 H1   WAT   161       6.193   3.341   9.717        0.000          
+ATOM    483 H2   WAT   161       7.435   4.205   9.770        0.000          
+ATOM    484 OH2  WAT   162       8.360   1.703  -5.163        0.000          
+ATOM    485 H1   WAT   162       9.210   2.124  -5.035        0.000          
+ATOM    486 H2   WAT   162       8.365   0.963  -4.555        0.000          
+ATOM    487 OH2  WAT   163       8.754  -0.244  -3.339        0.000          
+ATOM    488 H1   WAT   163       8.028  -0.723  -2.941        0.000          
+ATOM    489 H2   WAT   163       9.335  -0.038  -2.607        0.000          
+ATOM    490 OH2  WAT   164       8.513   2.541   1.609        0.000          
+ATOM    491 H1   WAT   164       9.347   2.163   1.328        0.000          
+ATOM    492 H2   WAT   164       8.625   3.484   1.490        0.000          
+ATOM    493 OH2  WAT   165       7.000   5.419   3.916        0.000          
+ATOM    494 H1   WAT   165       6.352   5.744   4.541        0.000          
+ATOM    495 H2   WAT   165       6.482   4.979   3.241        0.000          
+ATOM    496 OH2  WAT   166       9.022  -0.343  -6.948        0.000          
+ATOM    497 H1   WAT   166       8.501   0.014  -7.667        0.000          
+ATOM    498 H2   WAT   166       8.989   0.332  -6.270        0.000          
+ATOM    499 OH2  WAT   167       7.371  -3.103  -8.397        0.000          
+ATOM    500 H1   WAT   167       7.468  -2.436  -9.077        0.000          
+ATOM    501 H2   WAT   167       7.231  -3.919  -8.879        0.000          
+ATOM    502 OH2  WAT   168       6.541  -1.723  -2.776        0.000          
+ATOM    503 H1   WAT   168       6.391  -2.668  -2.796        0.000          
+ATOM    504 H2   WAT   168       6.187  -1.442  -1.932        0.000          
+ATOM    505 OH2  WAT   169      -8.424   0.355   1.234        0.000          
+ATOM    506 H1   WAT   169      -8.240   0.273   0.299        0.000          
+ATOM    507 H2   WAT   169      -7.575   0.231   1.658        0.000          
+ATOM    508 OH2  WAT   170       7.397   0.247   6.863        0.000          
+ATOM    509 H1   WAT   170       7.980  -0.487   7.054        0.000          
+ATOM    510 H2   WAT   170       7.961   1.019   6.909        0.000          
+ATOM    511 OH2  WAT   171       8.894  -1.850   7.547        0.000          
+ATOM    512 H1   WAT   171       8.031  -2.229   7.382        0.000          
+ATOM    513 H2   WAT   171       9.498  -2.589   7.473        0.000          
+ATOM    514 OH2  WAT   172       6.619  -5.695  -9.280        0.000          
+ATOM    515 H1   WAT   172       7.229  -6.067  -8.643        0.000          
+ATOM    516 H2   WAT   172       5.782  -6.117  -9.084        0.000          
+ATOM    517 OH2  WAT   173       6.251  -4.140  -4.314        0.000          
+ATOM    518 H1   WAT   173       6.531  -5.047  -4.189        0.000          
+ATOM    519 H2   WAT   173       7.010  -3.706  -4.703        0.000          
+ATOM    520 OH2  WAT   174       6.863  -3.559   1.122        0.000          
+ATOM    521 H1   WAT   174       7.796  -3.347   1.088        0.000          
+ATOM    522 H2   WAT   174       6.628  -3.457   2.045        0.000          
+ATOM    523 OH2  WAT   175       6.892  -2.822   3.898        0.000          
+ATOM    524 H1   WAT   175       6.049  -2.554   4.264        0.000          
+ATOM    525 H2   WAT   175       7.335  -2.000   3.687        0.000          
+ATOM    526 OH2  WAT   176      -8.826  -4.374   7.375        0.000          
+ATOM    527 H1   WAT   176      -7.907  -4.496   7.611        0.000          
+ATOM    528 H2   WAT   176      -9.276  -5.124   7.764        0.000          
+ATOM    529 OH2  WAT   177       9.175  -8.842   9.252        0.000          
+ATOM    530 H1   WAT   177       9.525  -9.496   8.646        0.000          
+ATOM    531 H2   WAT   177       9.322  -8.005   8.812        0.000          
+ATOM    532 OH2  WAT   178       6.865  -6.877  -4.265        0.000          
+ATOM    533 H1   WAT   178       7.047  -7.326  -3.440        0.000          
+ATOM    534 H2   WAT   178       6.265  -7.462  -4.729        0.000          
+ATOM    535 OH2  WAT   179      -7.605  -6.062   0.266        0.000          
+ATOM    536 H1   WAT   179      -7.160  -6.854   0.568        0.000          
+ATOM    537 H2   WAT   179      -7.139  -5.346   0.697        0.000          
+ATOM    538 OH2  WAT   180      -9.301  -3.063   1.335        0.000          
+ATOM    539 H1   WAT   180      -8.809  -3.284   0.545        0.000          
+ATOM    540 H2   WAT   180      -8.939  -2.222   1.616        0.000          
+ATOM    541 OH2  WAT   181       8.695  -6.733   7.601        0.000          
+ATOM    542 H1   WAT   181       7.778  -6.462   7.565        0.000          
+ATOM    543 H2   WAT   181       8.818  -7.268   6.817        0.000          
+ATOM    544 OH2  WAT   182       8.731  -6.810  -7.737        0.000          
+ATOM    545 H1   WAT   182       9.144  -7.531  -8.213        0.000          
+ATOM    546 H2   WAT   182       9.413  -6.140  -7.679        0.000          
+ATOM    547 OH2  WAT   183      -8.988  -6.805  -4.610        0.000          
+ATOM    548 H1   WAT   183      -9.913  -6.596  -4.740        0.000          
+ATOM    549 H2   WAT   183      -8.534  -6.321  -5.300        0.000          
+ATOM    550 OH2  WAT   184       5.783   8.179  -2.665        0.000          
+ATOM    551 H1   WAT   184       6.436   7.832  -3.273        0.000          
+ATOM    552 H2   WAT   184       6.294   8.668  -2.019        0.000          
+ATOM    553 OH2  WAT   185      -9.024  -8.067   3.734        0.000          
+ATOM    554 H1   WAT   185      -9.689  -8.313   4.377        0.000          
+ATOM    555 H2   WAT   185      -9.467  -7.445   3.157        0.000          
+ATOM    556 OH2  WAT   186      -6.832   5.108   7.878        0.000          
+ATOM    557 H1   WAT   186      -7.653   5.283   7.418        0.000          
+ATOM    558 H2   WAT   186      -7.084   5.035   8.799        0.000          
+ATOM    559 OH2  WAT   187      -3.878   6.083   4.137        0.000          
+ATOM    560 H1   WAT   187      -4.303   6.892   3.854        0.000          
+ATOM    561 H2   WAT   187      -2.973   6.168   3.835        0.000          
+ATOM    562 OH2  WAT   188       0.433   7.482   7.096        0.000          
+ATOM    563 H1   WAT   188       0.618   7.148   7.974        0.000          
+ATOM    564 H2   WAT   188       1.280   7.791   6.774        0.000          
+ATOM    565 OH2  WAT   189       2.778   8.767   6.340        0.000          
+ATOM    566 H1   WAT   189       3.455   8.135   6.100        0.000          
+ATOM    567 H2   WAT   189       3.100   9.169   7.148        0.000          
+ATOM    568 OH2  WAT   190       7.696  -8.643   5.420        0.000          
+ATOM    569 H1   WAT   190       6.883  -8.318   5.032        0.000          
+ATOM    570 H2   WAT   190       7.929  -9.403   4.887        0.000          
+ATOM    571 OH2  WAT   191      -6.476   9.339   4.184        0.000          
+ATOM    572 H1   WAT   191      -7.196   9.779   3.733        0.000          
+ATOM    573 H2   WAT   191      -6.842   9.088   5.033        0.000          
+ATOM    574 OH2  WAT   192      -4.009   8.939   3.214        0.000          
+ATOM    575 H1   WAT   192      -4.874   9.011   3.618        0.000          
+ATOM    576 H2   WAT   192      -4.064   9.486   2.430        0.000          
+ATOM    577 OH2  WAT   193       0.702   8.827   2.390        0.000          
+ATOM    578 H1   WAT   193       0.245   9.356   1.736        0.000          
+ATOM    579 H2   WAT   193       0.865   9.430   3.115        0.000          
+ATOM    580 OH2  WAT   194       3.029   7.705   3.335        0.000          
+ATOM    581 H1   WAT   194       2.125   7.870   3.069        0.000          
+ATOM    582 H2   WAT   194       3.458   8.558   3.269        0.000          
+ATOM    583 OH2  WAT   195       5.634   9.275   3.630        0.000          
+ATOM    584 H1   WAT   195       5.452  10.191   3.419        0.000          
+ATOM    585 H2   WAT   195       5.810   8.865   2.783        0.000          
+ATOM    586 OH2  WAT   196      -7.061   7.962   1.095        0.000          
+ATOM    587 H1   WAT   196      -7.080   7.537   1.952        0.000          
+ATOM    588 H2   WAT   196      -6.256   7.644   0.686        0.000          
+ATOM    589 OH2  WAT   197      -4.920   6.672  -0.250        0.000          
+ATOM    590 H1   WAT   197      -5.139   5.756  -0.081        0.000          
+ATOM    591 H2   WAT   197      -4.096   6.812   0.216        0.000          
+ATOM    592 OH2  WAT   198      -2.383   7.142   0.598        0.000          
+ATOM    593 H1   WAT   198      -2.170   6.254   0.311        0.000          
+ATOM    594 H2   WAT   198      -2.318   7.108   1.553        0.000          
+ATOM    595 OH2  WAT   199       1.126  -7.194  -0.257        0.000          
+ATOM    596 H1   WAT   199       0.451  -7.823  -0.002        0.000          
+ATOM    597 H2   WAT   199       1.690  -7.678  -0.860        0.000          
+ATOM    598 OH2  WAT   200       6.268  -9.087  -0.145        0.000          
+ATOM    599 H1   WAT   200       6.872  -8.539  -0.646        0.000          
+ATOM    600 H2   WAT   200       5.399  -8.767  -0.385        0.000          
+ATOM    601 OH2  WAT   201       7.995  -7.948  -1.811        0.000          
+ATOM    602 H1   WAT   201       8.607  -8.462  -2.338        0.000          
+ATOM    603 H2   WAT   201       8.378  -7.070  -1.788        0.000          
+ATOM    604 OH2  WAT   202      -6.548  -8.560  -2.435        0.000          
+ATOM    605 H1   WAT   202      -7.325  -8.794  -2.943        0.000          
+ATOM    606 H2   WAT   202      -6.017  -9.357  -2.427        0.000          
+ATOM    607 OH2  WAT   203      -7.711  -8.762  -6.632        0.000          
+ATOM    608 H1   WAT   203      -7.272  -8.151  -7.223        0.000          
+ATOM    609 H2   WAT   203      -8.345  -8.224  -6.158        0.000          
+ATOM    610 OH2  WAT   204      -1.968  -8.633  -2.622        0.000          
+ATOM    611 H1   WAT   204      -1.094  -8.245  -2.652        0.000          
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+ATOM    613 OH2  WAT   205       3.589  -8.603  -0.973        0.000          
+ATOM    614 H1   WAT   205       3.665  -8.508  -1.922        0.000          
+ATOM    615 H2   WAT   205       3.313  -9.511  -0.844        0.000          
+ATOM    616 OH2  WAT   206       4.942  -8.577  -5.280        0.000          
+ATOM    617 H1   WAT   206       4.239  -7.963  -5.490        0.000          
+ATOM    618 H2   WAT   206       4.497  -9.415  -5.149        0.000          
+ATOM    619 OH2  WAT   207      -7.810   7.186  -5.734        0.000          
+ATOM    620 H1   WAT   207      -8.495   7.148  -6.402        0.000          
+ATOM    621 H2   WAT   207      -7.807   8.099  -5.446        0.000          
+ATOM    622 OH2  WAT   208      -5.850  -6.846  -8.189        0.000          
+ATOM    623 H1   WAT   208      -5.359  -7.476  -8.717        0.000          
+ATOM    624 H2   WAT   208      -5.227  -6.550  -7.526        0.000          
+ATOM    625 OH2  WAT   209      -0.824  -6.553  -5.732        0.000          
+ATOM    626 H1   WAT   209      -0.646  -7.199  -5.049        0.000          
+ATOM    627 H2   WAT   209      -0.878  -5.719  -5.265        0.000          
+ATOM    628 OH2  WAT   210       1.054   8.396  -7.337        0.000          
+ATOM    629 H1   WAT   210       1.920   8.762  -7.515        0.000          
+ATOM    630 H2   WAT   210       0.807   7.956  -8.150        0.000          
+ATOM    631 OH2  WAT   211       7.763   7.959  -4.657        0.000          
+ATOM    632 H1   WAT   211       7.569   7.211  -5.222        0.000          
+ATOM    633 H2   WAT   211       7.724   8.717  -5.241        0.000          
+ATOM    634 OH2  WAT   212      -6.590  -8.046   7.082        0.000          
+ATOM    635 H1   WAT   212      -6.956  -8.811   7.525        0.000          
+ATOM    636 H2   WAT   212      -5.677  -8.017   7.369        0.000          
+ATOM    637 OH2  WAT   213      -4.617  -8.695   8.618        0.000          
+ATOM    638 H1   WAT   213      -3.718  -8.969   8.433        0.000          
+ATOM    639 H2   WAT   213      -5.003  -9.438   9.082        0.000          
+ATOM    640 OH2  WAT   214      -5.992   8.106  -8.709        0.000          
+ATOM    641 H1   WAT   214      -6.260   8.393  -7.836        0.000          
+ATOM    642 H2   WAT   214      -5.221   7.560  -8.557        0.000          
+ATOM    643 OH2  WAT   215       3.805  -9.363   8.800        0.000          
+ATOM    644 H1   WAT   215       3.881  -9.789   9.654        0.000          
+ATOM    645 H2   WAT   215       4.698  -9.349   8.458        0.000          
+ATOM    646 OH2  WAT   216       6.981   6.710   7.493        0.000          
+ATOM    647 H1   WAT   216       6.199   6.524   6.973        0.000          
+ATOM    648 H2   WAT   216       6.909   7.639   7.710        0.000          
+END

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/carbohydrate.param

@@ -0,0 +1,263 @@
+remarks file toppar/carbohydrate.param
+REMARKS Parameter file for pyranose sugars
+REMARKS Alexandre Bonvin - adapted to use unique atom types for sugar-specific atoms
+REMARKS Joao Rodrigues 11-June-2020
+REMARKS Parameters updated to Feng, PLoS One, 2017
+REMARKS PMC 5726640
+
+REMARKS Bill Weis 10-July-1988
+REMARKS Additions for atom type combinations not covered in PARAM19X.PRO.
+REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom
+REMARKS representation used for sugars (type CC).  Ditto for type HA.
+REMARKS Values from J. Brady glucose parameters unless noted.
+REMARKS These should be sufficient for refinement.  
+
+REMARKS Additions 6-March-1992 Bill Weis
+REMARKS New atom types CCA, CCE,  OASfor the C1 & O1 positions to account 
+REMARKS for different BOND and ANGLe values due to the anomeric effect.
+REMARKS More accurate equilibrium values for BOND ANGLe around this oxygen 
+REMARKS in glycosidic linkages.  CCE for equatorial O1, CCA for 
+REMAKRS axial O1.   For free sugar, keep OH1 as O1 atomtype; changed to OA
+REMARKS for linkages. 
+REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; 
+REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879.
+
+REMARKS  This set has been modified to be roughly consistent with
+REMARKS  the csd-derived protein parameters of Engh and Huber.
+REMARKS  New atom type CC6 for exocyclic 6 carbon
+REMARKS  Bill Weis 5/11/92
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+checkversion 1.3
+
+BOND CCS  OES    1000.0    1.438 ! closer to crystal structures
+BOND CCE  OES    1000.0    1.428 
+BOND CCA  OES    1000.0    1.419 
+BOND CCS  CCS    1000.0    1.526 ! adjusted to Jeffries
+BOND CCS  CC6    1000.0    1.516 
+BOND CCE  CCS    1000.0    1.526
+BOND CCA  CCS    1000.0    1.526
+BOND CCS  HAS    1000.0    1.099 
+BOND CC6  HAS    1000.0    1.099 
+BOND CCE  HAS    1000.0    1.099 
+BOND CCA  HAS    1000.0    1.099 
+BOND CCS  OH1    1000.0    1.420 
+BOND CC6  OH1    1000.0    1.420
+BOND CCE  OH1    1000.0    1.385  !force constant as for other exocylic OH
+BOND CCA  OH1    1000.0    1.398  !  "       "    "   "    "     "      "
+BOND CCE  OAS    1000.0    1.385  !  "       "    "   "    "     "      "
+BOND CCA  OAS    1000.0    1.398  !  "       "    "   "    "     "      "
+BOND CCS  OAS    1000.0    1.44   !force constant as for other exocylic OH
+BOND CC6  OAS    1000.0    1.44 
+BOND CCS  NH1    1000.0    1.45   !as extended atom carbon-N
+BOND CCE  NH1    1000.0    1.45   !as extended atom carbon-N
+BOND CCA  NH1    1000.0    1.45   !as extended atom carbon-N
+BOND CH1E OAS    1000.0    1.385
+BOND CCS  C      1000.0    1.52   !"    "       "     "   -C
+BOND CCE  C      1000.0    1.52
+BOND CCA  C      1000.0    1.52
+BOND CC6  OC     1000.0    1.25   ! standard CO bond (parm10)
+
+
+ANGLe H    OH1  CCS   500.0   109.35
+ANGLe H    OH1  CC6   500.0   109.35 
+ANGLe H    OH1  CCE   500.0   109.35
+ANGLe H    OH1  CCA   500.0   109.35
+ANGLe HAS  CCS  HAS   500.0   107.85
+ANGLe HAS  CC6  HAS   500.0   107.85
+ANGLe HAS  CCS  CCS   500.0   108.72
+ANGLe HAS  CC6  CCS   500.0   108.72 
+ANGLe HAS  CCS  CC6   500.0   108.72
+ANGLe HAS  CCS  CCE   500.0   108.72
+ANGLe HAS  CCS  CCA   500.0   108.72
+ANGLe HAS  CCE  CCS   500.0   108.72
+ANGLe HAS  CCA  CCS   500.0   108.72
+ANGLe HAS  CCS  OH1   500.0   109.89
+ANGLe HAS  CC6  OH1   500.0   109.89 
+ANGLe HAS  CCE  OH1   500.0   109.89
+ANGLe HAS  CCA  OH1   500.0   109.89
+ANGLe HAS  CCS  OAS   500.0   109.89
+ANGLe HAS  CC6  OAS   500.0   109.89 
+ANGLe HAS  CCE  OAS   500.0   109.89
+ANGLe HAS  CCA  OAS   500.0   109.89
+ANGLe HAS  CCS  OES   500.0   107.24
+ANGLe HAS  CCE  OES   500.0   107.24
+ANGLe HAS  CCA  OES   500.0   107.24
+ANGLe CCS  CCS  CCS   500.0   110.40
+ANGLe CCS  CCS  CC6   500.0   112.50
+ANGLe CCE  CCS  CCS   500.0   110.40
+ANGLe CCA  CCS  CCS   500.0   110.40
+ANGLe CCS  CC6  OH1   500.0   111.20 
+ANGLe CCS  CCE  OH1   500.0   109.70
+ANGLe CCS  CCA  OH1   500.0   109.70
+ANGLe CCE  CCS  OH1   500.0   109.70
+ANGLe CCA  CCS  OH1   500.0   109.70
+ANGLe CCS  CCS  OH1   500.0   109.70
+ANGLe CCS  CCS  OES   500.0   110.00
+ANGLe CC6  CCS  OES   500.0   107.20 
+ANGLe CCS  CCE  OES   500.0   110.00
+ANGLe CCS  CCA  OES   500.0   110.00
+ANGLe CCS  CCS  OAS   500.0   109.70
+ANGLe CCS  CC6  OAS   500.0   109.70 !guess for 1-6 links 
+ANGLe CCS  CCE  OAS   500.0   109.70
+ANGLe CCS  CCA  OAS   500.0   109.70
+ANGLe CCE  CCS  OAS   500.0   109.70
+ANGLe CCA  CCS  OAS   500.0   109.70
+ANGLe CCS  OES  CCE   500.0   112.0
+ANGLe CCS  OES  CCA   500.0   114.0
+ANGLe OES  CCE  OH1   500.0   108.0
+ANGLe OES  CCE  OAS   500.0   108.0
+ANGLe OES  CCA  OH1   500.0   112.1 
+ANGLe OES  CCA  OAS   500.0   112.1 
+ANGLe CCE  OAS  CCS   500.0   116.0
+ANGLe CCA  OAS  CCS   500.0   115.0
+ANGLe CCE  OAS  CC6   500.0   116.0
+ANGLe CCA  OAS  CCE   500.0   112.0 !alpha 1,1 link 
+ANGLe CH1E OAS  CCE   500.0   112.0 !alpha 1,1 link 
+ANGLe CCA  OAS  CC6   500.0   111.5 !alpha 1,6 link 
+ANGLe O    C    CCS   500.0   120.0 !Mo & Jensen, Acta B, 31, 2867 (1975), 8/30/93
+ANGLe C    CCS  HAS   500.0   109.5 !  8/30/93
+ANGLe CCS  CCS  NH1   500.0   110.0
+ANGLe CCE  CCS  NH1   500.0   110.0
+ANGLe CCA  CCS  NH1   500.0   110.0
+ANGLe CCS  CCE  NH1   500.0   110.0
+ANGLe CCS  CCA  NH1   500.0   110.0
+ANGLe HAS  CCS  NH1   500.0   109.5
+ANGLe HAS  CCE  NH1   500.0   109.5
+ANGLe HAS  CCA  NH1   500.0   109.5
+ANGLe CCS  NH1  H     500.0   120.0
+ANGLe CCE  NH1  H     500.0   120.0
+ANGLe CCA  NH1  H     500.0   120.0
+ANGLe CCS  NH1  C     500.0   120.0
+ANGLe CCE  NH1  C     500.0   120.0
+ANGLe CCA  NH1  C     500.0   120.0
+ANGLe NH1  CCS  OES   500.0   110.7 !A complete guess
+ANGLe NH1  CCE  OES   500.0   110.7 !A complete guess
+ANGLe NH1  CCA  OES   500.0   110.7 !A complete guess
+ANGLe NH1  C    CCS   500.0   117.5
+ANGLe C    CCE  OH1   500.0   109.5 !A complete guess for SIA O2
+ANGLe C    CCA  OH1   500.0   109.5 !A complete guess for SIA O2
+ANGLe C    CCE  OAS   500.0   109.5 !A complete guess for SIA O2
+ANGLe C    CCA  OAS   500.0   109.5 !A complete guess for SIA O2
+ANGLe O    C    CCE   500.0   121.5
+ANGLe O    C    CCA   500.0   121.5
+ANGLe C    CCE  HAS   500.0   109.5
+ANGLe C    CCA  HAS   500.0   109.5
+ANGLe CCE  C    OC    500.0   118.75
+ANGLe CCA  C    OC    500.0   118.75
+ANGLe C    CCE  OES   500.0   107.24
+ANGLe C    CCA  OES   500.0   107.24
+ANGLe C    CCE  CCS   500.0   108.72
+ANGLe C    CCA  CCS   500.0   108.72
+! other angles
+ANGLe OC   CC6  OC    500.00  123.3548
+ANGLe CCS  CC6  OC    500.0   109.70 ! guess from CCS-CC6-OAS (to check: experimental structures have 112-113)
+
+
+
+DIHEdral  X    CCS   CCS   X      2.0  3   0.0
+DIHEdral  X    CCS   CC6   X      2.0  3   0.0 
+DIHEdral  X    CCE   CCS   X      2.0  3   0.0
+DIHEdral  X    CCA   CCS   X      2.0  3   0.0
+DIHEdral  X    CCS   OH1   X      2.0  3   0.0
+DIHEdral  X    CC6   OH1   X      2.0  3   0.0 
+DIHEdral  X    CCE   OH1   X      2.0  3   0.0
+DIHEdral  X    CCA   OH1   X      2.0  3   0.0
+DIHEdral  X    CCS   OAS   X      2.0  3   0.0
+DIHEdral  X    CC6   OAS   X      2.0  3   0.0 
+DIHEdral  X    CCE   OAS   X      2.0  3   0.0
+DIHEdral  X    CCA   OAS   X      2.0  3   0.0
+DIHEdral  X    CCS   OES   X      2.0  3   0.0
+DIHEdral  X    CCE   OES   X      2.0  3   0.0
+DIHEdral  X    CCA   OES   X      2.0  3   0.0
+DIHEdral  HAS  CCS   NH1   H      2.0  3 180.0 !for NAG and NANA
+DIHEdral  X    CCS   NH1   X      2.0  3   0.0 !beta link to Asn Nd1
+DIHEdral  X    CCE   NH1   X      2.0  3   0.0 !beta link to Asn Nd1
+DIHEdral  X    CCA   NH1   X      2.0  3   0.0 !beta link to Asn Nd1
+DIHEdral  X    C     CCE   X      2.0  3   0.0
+DIHEdral  X    C     CCA   X      2.0  3   0.0
+DIHEdral  X    C     CCS   X      2.0  3   0.0 ! N-acetyl in NAG, 8/30/93
+DIHEdral  CCS  NH1   C     CCS    2.0  2   0.0 ! peptide plane in NAG
+                                               !   guess - PDA 8/99
+DIHEdral  CCS  OES   CCE   CCS    2.0  2   0.0 ! guessing for BDP
+
+IMPRoper  CCS X    X    CCS    500.0     0  35.26439 
+IMPRoper  CCE X    X    CCS    500.0     0  35.26439 
+IMPRoper  CCA X    X    CCS    500.0     0  35.26439 
+IMPRoper  OH1 X    X    CCS    500.0     0  35.26439 
+IMPRoper  OH1 X    X    CCE    500.0     0  35.26439 
+IMPRoper  OH1 X    X    CCA    500.0     0  35.26439 
+IMPRoper  OAS X    X    CCS    500.0     0  35.26439 
+IMPRoper  OAS X    X    CCE    500.0     0  35.26439 
+IMPRoper  OAS X    X    CCA    500.0     0  35.26439 
+IMPRoper  CCS X    X    OES    500.0     0  35.26439 
+IMPRoper  CCE X    X    OES    500.0     0  35.26439 
+IMPRoper  CCA X    X    OES    500.0     0  35.26439
+IMPRoper  C   X    X    CCE    500.0     0   0.0 !NANA acid planarity
+IMPRoper  C   X    X    CCA    500.0     0   0.0 !NANA acid planarity
+IMPRoper  HAS OES  OH1  CCS    500.00    0  67.6
+IMPRoper  HAS OH1  OES  CCS    500.00    0  67.7 !beta-D C1
+IMPRoper  C   OH1  OES  CCS    500.00    0  67.7 !SIA alpha-L C2
+IMPRoper  C   OH1  CCS  OES    500.00    0  67.7 !SIA alpha-L C2
+IMPRoper  OH1 C    CCS  OES    500.00    0  67.7 !SIA beta-L C2
+IMPRoper  HAS OH1  CCA  CCS    500.00    0  66.8 !MAN,FUC C2
+IMPRoper  HAS OH1  CCE  CCS    500.00    0  66.8
+IMPRoper  HAS OAS  CCA  CCS    500.00    0  66.8
+IMPRoper  HAS OAS  CCE  CCS    500.00    0  66.8
+IMPRoper  HAS CCA  OH1  CCS    500.00    0  66.8 !GLC,GLA,FCA,XYP C2
+IMPRoper  HAS CCE  OH1  CCS    500.00    0  66.8
+IMPRoper  HAS CCA  OAS  CCS    500.00    0  66.8 
+IMPRoper  HAS CCE  OAS  CCS    500.00    0  66.8
+IMPRoper  HAS HAS  CCE  CCS    500.00    0  70.3 !SIA C3
+IMPRoper  HAS HAS  CCS  CCE    500.00    0  70.3 !SIA C3
+IMPRoper  HAS HAS  CCA  CCS    500.00    0  70.3
+IMPRoper  HAS HAS  CCS  CCS    500.00    0  70.3 !ABE C3
+IMPRoper  HAS OH1  CCS  CCS    500.00    0  66.9 !MAN,GLC,GLA,NAG,FCA,XYP C3 - A2G,FCA,SIA C4 - SIA C7,C8
+IMPRoper  HAS OAS  CCS  CCS    500.00    0  66.9
+IMPRoper  HAS CCS  OH1  CCS    500.00    0  66.8 !FUC C3 MAN,GLC,GLA,NAG,FUC,XYP C4
+IMPRoper  HAS CCS  CCS  OH1    500.00    0  66.8 !NGA C4
+IMPRoper  HAS CCS  OAS  CCS    500.00    0  66.8
+IMPRoper  HAS CCS  OES  CC6    500.00    0  66.8 !MAN,GLC,GLA,NAG,FCA C5
+IMPRoper  HAS OES  CCS  CC6    500.00    0  66.8 !FUC C5
+IMPRoper  HAS HAS  OH1  CCS    500.00    0  70.3 !GLC,GLA,MAN,NAG,A2G C6
+IMPRoper  HAS HAS  OAS  CCS    500.00    0  70.3
+IMPRoper  HAS CCA  NH1  CCS    500.00    0  66.8 !NAG,A2G C2
+IMPRoper  HAS CCE  NH1  CCS    500.00    0  66.8
+IMPRoper  HAS CCS  NH1  CCS    500.00    0  66.8 !SIA C5
+IMPRoper  HAS CCS  CCS  OES    500.00    0  66.8 !SIA C6
+IMPRoper  HAS CCS  CCS  OAS    500.00    0  66.8 !NGA C4
+IMPRoper  HAS HAS  CCS  OH1    500.00    0  70.3 !SIA C9
+IMPRoper  HAS HAS  OES  CCS    500.00    0  70.3 !XYP C5
+IMPRoper  HAS CCS  CCS  NH1    500.00    0  66.8 !SIA C5
+IMPRoper  HAS CCS  OES  CCS    500.00    0  66.8 !SIA C6
+IMPRoper  HAS HAS  OH1  CCS    500.00    0  70.3 !SIA C9
+IMPRoper  HAS HAS  OES  CCS    500.00    0  70.3 !XYP C5
+IMPRoper  NH1 CCE  H    C      500.00    0   0.0 !B1N
+IMPRoper  HAS NH1  OES  CCS    500.00    0  67.7 !B1N beta-D C1
+IMPRoper  HAS OAS  OES  CCS    500.00    0  67.7 !B12,B14,A12L,A13L,A14L,A16L beta-D C1
+IMPRoper  HAS OES  OAS  CCS    500.00    0  67.6 !A12,A13,A14,A16,B12L,B14L alpha-D C1
+IMPRoper  C   CCS  NH1  O      500.00    0   0.0 !NAG,SIA planar
+IMPRoper  NH1 C    CCS  H      500.00    0   0.0 !NAG,SIA planar
+IMPRoper  CCS NH1  C    CCS    500.00    0 180.0 !NAG,SIA trans peptide
+! new impropers
+IMPRoper  CC6 CCS  OC   OC     500.00    0   0.0 !BDP, angle taken from charmm
+
+
+{Asn-NAG}
+ANGLe  CH2E C    NH1     500.00    116.3225 {Asn CB-CG-ND2}
+IMPRoper  C   CH2E O    NH1    500.00    0  0.0124 {Asn CG-CB-OD1-ND2}
+
+! Values matching the OPLS one for proteins
+NONBonded  HAS     0.050   0.500       0.004    0.500
+NONBONDed  CCS     0.105   3.750       0.013    3.750
+NONBONDed  CC6     0.105   3.750       0.013    3.750
+NONBONDed  CCE     0.105   3.750       0.013    3.750
+NONBONDed  CCA     0.105   3.750       0.013    3.750
+NONBONDed  OES     0.210   2.960       0.021    2.960
+NONBONDed  OAS     0.210   2.960       0.021    2.960
+
+set message=$old_message echo=$old_echo end
+
+

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/carbohydrate.top

@@ -0,0 +1,3095 @@
+REMARKS toppar/carbohydrate.top 
+REMARKS for use with carbohydrate.param for N-linked glycans
+REMARKS ==========================================================
+REMARKS Joao Rodrigues 11-June-2020
+REMARKS Topologies updated to Feng, PLoS One, 2017
+REMARKS PMC 5726640
+REMARKS Alexandre Bonvin July-2020
+REMARKS Patches added for GAL-SIA 2-3 and 2.6 linkages
+REMARKS Marco Giulini November-2024
+REMARKS Topologies added for BDP-MMA-XYS-ABE
+REMARKS ----------------------------------------------------------
+REMARKS Currently supported carbohydrates and their anomers:
+REMARK (codes in parenthesis are commonly used alternatives - currently not recognized by CNS):
+REMARKS GLC:       alpha-D-glucopyranose
+REMARKS BGC:       beta -D-glucopyranose  
+REMARKS GLA:       alpha-D-galactopyranose
+REMARKS GAL (GLB): beta- D-galactopyranose
+REMARKS MAN:       alpha-D-mannopyranose
+REMARKS BMA:       beta -D-mannopyronose
+REMARKS NDG:       2-N-acetyl-alpha-D-glucopyranose
+REMARKS A2G:       2-N-acetyl-alpha-D-glucopyranose, different stereochemistry at C4
+REMARKS NAG:       2-N-acetyl-beta-D-glucopyranose
+REMARKS NGA:       2-N-acetyl-beta-D-galactopyranose
+REMARKS FUC:       alpha-L-fucopyranose
+REMARKS FUL:       beta -L-fucopyranose
+REMARKS FCA:       alpha-D-fucopyranose
+REMARKS FCB:       beta -D-fucopyranose
+REMARKS SIA:       alpha-N-acetyl neuraminic acid
+REMARKS SIB:       beta-N-acetyl neuraminic acid - A. Bonvin
+REMARKS XYP:       beta-D-xylopyranose
+REMARKS BDP:       beta-D-glucoronic acid
+REMARKS MMA:       methyl alpha-D-mannopyranoside
+REMARKS XYS:       alpha-D-xylopyranose
+REMARKS ABE:       alpha-D-Abequopyranose
+REMARKS ----------------------------------------------------------
+REMARKS Links
+REMARKS B1N: N-linked glycan beta link from NAG and NDG to ASN (asparagine)
+!            note: PDB files with unusual NDG to ASN links are likely incorrect assignments 
+!            they will be forced into the beta anomer by the B1N link.
+REMARKS B12: beta(1,2)  link from BGC, GAL, BMA, NAG, FCB, XYP to any
+REMARKS B14: beta(1,4)  link from BGC, GAL, BMA, NAG, FCB, XYP to any
+REMARKS A12: alpha(1,2) link from GLC, GLA, MAN, NDG, A2G, FCA to any
+REMARKS A13: alpha(1,3) link from GLC, GLA, MAN, NDG, A2G, FCA to any
+REMARKS A14: alpha(1,4) link from GLC, GLA, MAN, NDG, A2G, FCA to any
+REMARKS A16: alpha(1,6) link from GLC, GLA, MAN, NDG, A2G, FCA to any
+REMARKS B12L: beta(1,2)  link from FUL to any
+REMARKS B14L: beta(1,4)  link from FUL to any
+REMARKS A12L: alpha(1,2) link from FUC to any
+REMARKS A13L: alpha(1,3) link from FUC to any
+REMARKS A14L: alpha(1,4) link from FUC to any
+REMARKS A16L: alpha(1,6) link from FUC to any
+REMARKS A23: alpha(2,3) link from GAL to SIA, SIB
+REMARKS A23S: alpha(2,3) link from SIA to GAL
+REMARKS A26: alpha(2,6) link from GAL to SIA, SIB
+REMARKS A26S: alpha(2,6)  link from SIA, SIB to GAL
+REMARKS A28S: alpha(2,8)  link from SIA, SIB to SIA, SIB
+REMARKS RAM: alpha-L-rhamnose
+REMARKS GXL: alpha-L-galactopyranose
+REMARKS B13: beta(1,3)  link from beta-D-sugar to any
+REMARKS B13L: beta(1,3)  link from beta-L-sugar to any
+REMARKS B16: beta(1,6)  link from beta-D-sugar to any
+REMARKS B16L: beta(1,6)  link from beta-L-sugar to any
+REMARKS B1S: beta link from C1(D-) to Ser OG.
+REMARKS A1S: alpha link from C1(D-) to Ser OG.
+REMARKS B1T: beta link from C1(D-) to Thr OG1.
+REMARKS A1T: alpha link from C1(D-) to Thr OG1.
+REMARKS B1C: beta link from C1(D-) to Cys SG.
+REMARKS A1C: alpha link from C1(D-) to Cys SG.
+REMARKS B1SL: beta link from C1(L-) to Ser OG.
+REMARKS A1SL: alpha link from C1(L-) to Ser OG.
+REMARKS B1TL: beta link from C1(L-) to Thr OG1.
+REMARKS A1TL: alpha link from C1(L-) to Thr OG1.
+REMARKS B1CL: beta link from C1(L-) to Cys SG.
+REMARKS A1CL: alpha link from C1(L-) to Cys SG.
+
+! History:
+! Bill Weis 10-July-1988:
+! Charges taken from John Brady's glucose topology file for ring,
+!   others from protein parameter file.
+! Idealized values for impropers at ring carbons to allow simple 
+!   construction of various anomers/epimers.
+! Any other hexose or link can be easily constructed by analogy to these.
+
+! Additions 6-March-1992 Bill Weis for use with PARAM2.CHO
+! New atom types CCA, CCE,  OA for the C1 & O1 positions to account
+! for different bond and angle values due to the anomeric effect.
+! More accurate equilibrium values for bond angle around this oxygen
+! in glycosidic linkages.  CCE for equatorial O1, CCA for
+! axial O1.   For free sugar, keep OH1 as O1 atomtype; changed to OA
+! for linkages.
+! References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103;
+! K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879.
+!
+! Additional CC6 atomtype for exocyclic carbon 5/11/92 
+! New nomenclature, pairs of anomers for each pyranose sugar, generic links, ATB 12-Dec-2009
+!
+! added impropers that define anomers using non-hydrogen atoms, ATB 12/06/09
+!
+! added additional residues: FCA, FCB, A2G, ATB 12/07/09
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+checkversion 1.3
+
+AUTOGENERATE ANGLES=TRUE END
+{*===========================*}
+ 
+{default masses -- only those not in the protein topology protein.top}
+MASS   CCS   12.01100! carbohydrate carbon
+MASS   CC6   12.01100! carbohydrate carbon, exocyclic C6 
+MASS   CCE   12.01100! carbohydrate carbon, equatorial C1
+MASS   CCA   12.01100! carbohydrate carbon, axial C1
+MASS   OES   15.99940! ether oxygen
+MASS   OAS   15.99940! ether oxygen in glycosidic bond 
+MASS   HAS    1.00800! aliphatic hydrogen
+
+!-------------------------------------------------------------------
+
+
+RESIdue GLC  !alpha-D-glucopyranose ! alpha-anomer of BGC, ATB 12/06/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 H1 O5 C2   ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2   ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+RESIdue BGC  !beta-D-glucopyranose ! (formerly called GLC)
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue GLA  !alpha-D-galactopyranose ! alpha anomer form of GAL, ATB 12/06/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 H1 O5 C2  ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2  ! alpha anomer definition using non-hydrogen atoms
+
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 O4 C3 C5  {Axial C4}
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+RESIdue GAL  !beta-D-galactopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2  ! beta-anomer
+!  IMPRoper C1 O1 O5 C2  ! beta anomer definition using non-hydrogen atoms
+
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 O4 C3 C5  {Axial C4}
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue MAN  !alpha-D-mannopyranose  ! was formerly beta form, ATB 06/12/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 H1 O5 C2    ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2    ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 O2 C1 C3 {axial C2}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+RESIdue BMA  !beta-D-mannopyranose  ! formerly called MAN
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 O2 C1 C3 {axial C2}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue NDG  !2-N-Acetyl-alpha-D-glucopyranose, ATB 12/06/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.000   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM N2   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN2  TYPE=H    CHARge= 0.250   END
+  ATOM C7   TYPE=C    CHARge= 0.550   END
+  ATOM O7   TYPE=O    CHARge=-0.550   END 
+  ATOM C8   TYPE=CCS  CHARge=-0.300   END
+  ATOM H81  TYPE=HAS  CHARge= 0.100   END
+  ATOM H82  TYPE=HAS  CHARge= 0.100   END
+  ATOM H83  TYPE=HAS  CHARge= 0.100   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END  ! is called O in PDB convention ! is renamed after topology generation in module mtfautogenerate ATB 12/07/09
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 N2
+  BOND N2 HN2
+  BOND N2 C7
+  BOND C7 O7
+  BOND C7 C8
+  BOND C8 H81
+  BOND C8 H82
+  BOND C8 H83
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 N2 HN2
+  DIHEDRAL C2 N2 C7 C8
+  DIHEDRAL N2 C7 C8 H81
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 H1 O5 C2    ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2    ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 N2 C3
+  IMPRoper N2 C7 C2 HN2 {planar N}
+  IMPRoper C7 C8 N2 O7  {planar C}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 N2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+  IMPRoper C2 N2 C7 C8 {trans peptide}
+
+END
+
+RESIdue NAG  !2-N-Acetyl-beta-D-glucopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.000   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM N2   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN2  TYPE=H    CHARge= 0.250   END
+  ATOM C7   TYPE=C    CHARge= 0.550   END
+  ATOM O7   TYPE=O    CHARge=-0.550   END 
+  ATOM C8   TYPE=CCS  CHARge=-0.300   END
+  ATOM H81  TYPE=HAS  CHARge= 0.100   END
+  ATOM H82  TYPE=HAS  CHARge= 0.100   END
+  ATOM H83  TYPE=HAS  CHARge= 0.100   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 N2
+  BOND N2 HN2
+  BOND N2 C7
+  BOND C7 O7
+  BOND C7 C8
+  BOND C8 H81
+  BOND C8 H82
+  BOND C8 H83
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 N2 HN2
+  DIHEDRAL C2 N2 C7 C8
+  DIHEDRAL N2 C7 C8 H81
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 N2 C3
+  IMPRoper N2 C7 C2 HN2 {planar N}
+  IMPRoper C7 C8 N2 O7  {planar C}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 N2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+  IMPRoper C2 N2 C7 C8 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue NGA  !2-N-Acetyl-beta-D-galactopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.000   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM N2   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN2  TYPE=H    CHARge= 0.250   END
+  ATOM C7   TYPE=C    CHARge= 0.550   END
+  ATOM O7   TYPE=O    CHARge=-0.550   END 
+  ATOM C8   TYPE=CCS  CHARge=-0.300   END
+  ATOM H81  TYPE=HAS  CHARge= 0.100   END
+  ATOM H82  TYPE=HAS  CHARge= 0.100   END
+  ATOM H83  TYPE=HAS  CHARge= 0.100   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 N2
+  BOND N2 HN2
+  BOND N2 C7
+  BOND C7 O7
+  BOND C7 C8
+  BOND C8 H81
+  BOND C8 H82
+  BOND C8 H83
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 N2 HN2
+  DIHEDRAL C2 N2 C7 C8
+  DIHEDRAL N2 C7 C8 H81
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 N2 C3
+  IMPRoper N2 C7 C2 HN2 {planar N}
+  IMPRoper C7 C8 N2 O7  {planar C}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 N2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 C5 O4  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+  IMPRoper C2 N2 C7 C8 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue MAG  !2-N-Acetyl-beta-D-glucopyranose + Methyl at O1
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OAS  CHARge=-0.400   END
+  ATOM CM   TYPE=CCS  CHARge=-0.150   END
+  ATOM HM1  TYPE=HAS  CHARge= 0.100   END
+  ATOM HM2  TYPE=HAS  CHARge= 0.100   END
+  ATOM HM3  TYPE=HAS  CHARge= 0.100   END
+  ATOM C2   TYPE=CCS  CHARge= 0.000   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM N2   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN2  TYPE=H    CHARge= 0.250   END
+  ATOM C7   TYPE=C    CHARge= 0.550   END
+  ATOM O7   TYPE=O    CHARge=-0.550   END 
+  ATOM C8   TYPE=CCS  CHARge=-0.300   END
+  ATOM H81  TYPE=HAS  CHARge= 0.100   END
+  ATOM H82  TYPE=HAS  CHARge= 0.100   END
+  ATOM H83  TYPE=HAS  CHARge= 0.100   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 CM
+  BOND CM HM1
+  BOND CM HM2
+  BOND CM HM3
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 N2
+  BOND N2 HN2
+  BOND N2 C7
+  BOND C7 O7
+  BOND C7 C8
+  BOND C8 H81
+  BOND C8 H82
+  BOND C8 H83
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 CM
+  DIHEDRAL H2 C2 N2 HN2
+  DIHEDRAL C2 N2 C7 C8
+  DIHEDRAL N2 C7 C8 H81
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 N2 C3
+  IMPRoper N2 C7 C2 HN2 {planar N}
+  IMPRoper C7 C8 N2 O7  {planar C}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 N2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+  IMPRoper C2 N2 C7 C8 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue A2G  !2-N-Acetyl-alpha-D-galactopyranose, different stereochemistry at C4 ! new residue ATB 12/07/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.000   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM N2   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN2  TYPE=H    CHARge= 0.250   END
+  ATOM C7   TYPE=C    CHARge= 0.550   END
+  ATOM O7   TYPE=O    CHARge=-0.550   END 
+  ATOM C8   TYPE=CCS  CHARge=-0.300   END
+  ATOM H81  TYPE=HAS  CHARge= 0.100   END
+  ATOM H82  TYPE=HAS  CHARge= 0.100   END
+  ATOM H83  TYPE=HAS  CHARge= 0.100   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END  ! is called O in PDB convention ! is renamed after topology generation in module mtfautogenerate, ATB 12/07/09
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 N2
+  BOND N2 HN2
+  BOND N2 C7
+  BOND C7 O7
+  BOND C7 C8
+  BOND C8 H81
+  BOND C8 H82
+  BOND C8 H83
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 N2 HN2
+  DIHEDRAL C2 N2 C7 C8
+  DIHEDRAL N2 C7 C8 H81
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+!  IMPRoper C1 H1 O5 C2    ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2    ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 C1 N2 C3
+  IMPRoper N2 C7 C2 HN2 {planar N}
+  IMPRoper C7 C8 N2 O7  {planar C}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 O4 C3 C5 !!!<<<<< only difference to NDG  !?? check!!!
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 N2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+  IMPRoper C2 N2 C7 C8 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue FUC  !alpha-L-fucopyranose, ! alpha anomer of FUL
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge=-0.300   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM H63  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 H61
+
+{ This is an L-sugar, so impropers are reversed to maintain ring }
+{ geometry equivalent to D-hexoses }
+!  IMPRoper C1 O5 H1 C2    ! alpha-anomer
+!  IMPRoper C1 O1 O5 C2    ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+! L-form definition
+!  IMPRoper C2 O2 C1 C3
+!  IMPRoper C3 C2 O3 C4
+!  IMPRoper C4 C3 O4 C5 {Axial C4}
+!  IMPRoper C5 C4 C6 O5
+
+  IMPRoper H1 O1 O5 C2  {L alpha C1=D beta}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 C2 O3 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 O5 C4 C6  {C5}
+
+END
+
+RESIdue FUL  !beta-L-fucopyranose (formerly called FUC), ATB 12/06/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge=-0.300   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM H63  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 H61
+
+{ This is an L-sugar, so impropers are reversed to maintain ring }
+{ geometry equivalent to D-hexoses }
+!  IMPRoper C1 H1 O5 C2    ! beta-anomer
+!  IMPRoper C1 O5 O1 C2    ! beta-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+! L-form definition
+!  IMPRoper C2 O2 C1 C3
+!  IMPRoper C3 C2 O3 C4
+!  IMPRoper C4 C3 O4 C5 {Axial C4}
+!  IMPRoper C5 C4 C6 O5
+
+  IMPRoper H1 O5 O1 C2  {L beta C1=D alpha}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 C2 O3 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 O5 C4 C6  {C5}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue FCA  !alpha-D-fucopyranose, ! alpha anomer of FCB, ! new residue, ATB 12/07/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge=-0.300   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM H63  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 H61
+
+{ anomer definition for D-sugars }
+!  IMPRoper C1 H1 O5 C2    ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2    ! alpha-anomer definition using non-hydrogen atoms
+
+! D-form definition:
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 O4 C3 C5  {Axial C4}
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+
+END
+
+RESIdue FCB  !beta-D-fucopyranose ! new residue ATB 12/07/09
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge=-0.300   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM H63  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 H61
+
+{ anomer definition for D-sugar }
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer definition using non-hydrogen atoms
+
+! D-form definition:
+!  IMPRoper C2 C1 O2 C3
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 O4 C3 C5  {Axial C4}
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+
+END
+
+
+!-------------------------------------------------------------------
+
+RESIdue SIA {alpha-N-acetyl neuraminic acid}
+ GROUP
+  ATOM C1   TYPE=C    CHARge= 0.360   END
+  ATOM O1A  TYPE=OC   CHARge=-0.600   END
+  ATOM O1B  TYPE=OC   CHARge=-0.600   END
+  ATOM C2   TYPE=CCE  CHARge= 0.290   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge=-0.200   END
+  ATOM H31  TYPE=HAS  CHARge= 0.100   END
+  ATOM H32  TYPE=HAS  CHARge= 0.100   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.000   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM N5   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN5  TYPE=H    CHARge= 0.250   END
+  ATOM C10  TYPE=C    CHARge= 0.550   END
+  ATOM O10  TYPE=O    CHARge=-0.550   END
+  ATOM C11  TYPE=CCS  CHARge=-0.300   END
+  ATOM H111 TYPE=HAS  CHARge= 0.100   END
+  ATOM H112 TYPE=HAS  CHARge= 0.100   END
+  ATOM H113 TYPE=HAS  CHARge= 0.100   END
+  ATOM C6   TYPE=CCS  CHARge= 0.100   END
+  ATOM H6   TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OES  CHARge=-0.400   END
+  ATOM C7   TYPE=CCS  CHARge= 0.150   END
+  ATOM H7   TYPE=HAS  CHARge= 0.100   END
+  ATOM O7   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO7  TYPE=H    CHARge= 0.400   END
+  ATOM C8   TYPE=CCS  CHARge= 0.150   END
+  ATOM H8   TYPE=HAS  CHARge= 0.100   END
+  ATOM O8   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO8  TYPE=H    CHARge= 0.400   END
+  ATOM C9   TYPE=CCS  CHARge= 0.050   END
+  ATOM H91  TYPE=HAS  CHARge= 0.100   END
+  ATOM H92  TYPE=HAS  CHARge= 0.100   END
+  ATOM O9   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO9  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1A  
+  BOND C1 O1B
+  BOND C1 C2
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 O6
+  BOND C2 C3
+  BOND C3 H31
+  BOND C3 H32
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 N5
+  BOND N5 HN5
+  BOND N5 C10
+  BOND C10 O10
+  BOND C10 C11
+  BOND C11 H111
+  BOND C11 H112
+  BOND C11 H113
+  BOND C5 C6
+  BOND C6 H6
+  BOND C6 C7
+  BOND C7 H7
+  BOND C7 O7
+  BOND O7 HO7
+  BOND C7 C8
+  BOND C8 H8
+  BOND C8 O8
+  BOND O8 HO8
+  BOND C8 C9
+  BOND C9 H91
+  BOND C9 H92
+  BOND C9 O9
+  BOND O9 HO9
+  BOND C6 O6
+  
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 C6
+  DIHEDRAL C4 C5 C6 O6
+  DIHEDRAL C5 C6 O6 C2
+  DIHEDRAL O6 C2 C3 C4
+  DIHEDRAL C1 C2 O2 HO2
+  DIHEDRAL O2 C2 C1 O1A
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 N5 HN5
+  DIHEDRAL C5 N5 C10 C11
+  DIHEDRAL N5 C10 C11 H111
+  DIHEDRAL H6 C6 C7 C8
+  DIHEDRAL H6 C6 C7 O7
+  DIHEDRAL C6 C7 C8 C9
+  DIHEDRAL C6 C7 C8 O8
+  DIHEDRAL C7 C8 C9 O9
+  DIHEDRAL C8 C9 O9 HO9
+
+{ This is an L-sugar, so impropers are reversed to maintain ring }
+{ geometry equivalent to D-hexoses }
+
+  IMPRoper C1  O1A O1B C2  !planar acid
+!  IMPRoper C2  C1 O6 C3 {axial acid, i.e. alpha configuration}
+!  IMPRoper C2  O6  O2  C3   ! included improper using non-hydrogen atoms, ATB 12/06/09
+!  IMPRoper C3  H31 C2  C4  
+!  IMPRoper C4  C3  O4  C5
+!  IMPRoper C5  N5  C4  C6
+  IMPRoper N5  C10 C5  HN5 !planar N-acetyl N
+  IMPRoper C10 C11 N5  O10 !planar N-acetyl C
+!  IMPRoper C6  C5  C7  O6
+!  IMPRoper C7  C6  O7  C8
+!  IMPRoper C8  C7  O8  C9
+
+  IMPRoper C1  O2  C3  O6 {C2 L alpha=D beta}
+  IMPRoper H31 H32 C4  C2 {C3}
+  IMPRoper H4  O4  C5  C3 {C4}
+  IMPRoper H5  C4  C6  N5 {C5}
+  IMPRoper H6  C7  O6  C5 {C6}
+  IMPRoper H7  O7  C8  C6 {C7}
+  IMPRoper H8  O8  C9  C7 {C8}
+  IMPRoper H91 H92 O9  C8 {C9}
+  IMPRoper C5  N5  C10 C11 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue SIB {beta-N-acetyl neuraminic acid}
+ GROUP
+  ATOM C1   TYPE=C    CHARge= 0.360   END
+  ATOM O1A  TYPE=OC   CHARge=-0.600   END
+  ATOM O1B  TYPE=OC   CHARge=-0.600   END
+  ATOM C2   TYPE=CCE  CHARge= 0.290   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge=-0.200   END
+  ATOM H31  TYPE=HAS  CHARge= 0.100   END
+  ATOM H32  TYPE=HAS  CHARge= 0.100   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.000   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM N5   TYPE=NH1  CHARge=-0.350   END
+  ATOM HN5  TYPE=H    CHARge= 0.250   END
+  ATOM C10  TYPE=C    CHARge= 0.550   END
+  ATOM O10  TYPE=O    CHARge=-0.550   END
+  ATOM C11  TYPE=CCS  CHARge=-0.300   END
+  ATOM H111 TYPE=HAS  CHARge= 0.100   END
+  ATOM H112 TYPE=HAS  CHARge= 0.100   END
+  ATOM H113 TYPE=HAS  CHARge= 0.100   END
+  ATOM C6   TYPE=CCS  CHARge= 0.100   END
+  ATOM H6   TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OES  CHARge=-0.400   END
+  ATOM C7   TYPE=CCS  CHARge= 0.150   END
+  ATOM H7   TYPE=HAS  CHARge= 0.100   END
+  ATOM O7   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO7  TYPE=H    CHARge= 0.400   END
+  ATOM C8   TYPE=CCS  CHARge= 0.150   END
+  ATOM H8   TYPE=HAS  CHARge= 0.100   END
+  ATOM O8   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO8  TYPE=H    CHARge= 0.400   END
+  ATOM C9   TYPE=CCS  CHARge= 0.050   END
+  ATOM H91  TYPE=HAS  CHARge= 0.100   END
+  ATOM H92  TYPE=HAS  CHARge= 0.100   END
+  ATOM O9   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO9  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1A  
+  BOND C1 O1B
+  BOND C1 C2
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 O6
+  BOND C2 C3
+  BOND C3 H31
+  BOND C3 H32
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 N5
+  BOND N5 HN5
+  BOND N5 C10
+  BOND C10 O10
+  BOND C10 C11
+  BOND C11 H111
+  BOND C11 H112
+  BOND C11 H113
+  BOND C5 C6
+  BOND C6 H6
+  BOND C6 C7
+  BOND C7 H7
+  BOND C7 O7
+  BOND O7 HO7
+  BOND C7 C8
+  BOND C8 H8
+  BOND C8 O8
+  BOND O8 HO8
+  BOND C8 C9
+  BOND C9 H91
+  BOND C9 H92
+  BOND C9 O9
+  BOND O9 HO9
+  BOND C6 O6
+  
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 C6
+  DIHEDRAL C4 C5 C6 O6
+  DIHEDRAL C5 C6 O6 C2
+  DIHEDRAL O6 C2 C3 C4
+  DIHEDRAL C1 C2 O2 HO2
+  DIHEDRAL O2 C2 C1 O1A
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 N5 HN5
+  DIHEDRAL C5 N5 C10 C11
+  DIHEDRAL N5 C10 C11 H111
+  DIHEDRAL H6 C6 C7 C8
+  DIHEDRAL H6 C6 C7 O7
+  DIHEDRAL C6 C7 C8 C9
+  DIHEDRAL C6 C7 C8 O8
+  DIHEDRAL C7 C8 C9 O9
+  DIHEDRAL C8 C9 O9 HO9
+
+{ This is an L-sugar, so impropers are reversed to maintain ring }
+{ geometry equivalent to D-hexoses }
+
+  IMPRoper C1  O1A O1B C2  !planar acid
+!  IMPRoper C2  C1 O6 C3 {axial acid, i.e. alpha configuration}
+!  IMPRoper C2  O6  O2  C3   ! included improper using non-hydrogen atoms, ATB 12/06/09
+!  IMPRoper C3  H31 C2  C4  
+!  IMPRoper C4  C3  O4  C5
+!  IMPRoper C5  N5  C4  C6
+  IMPRoper N5  C10 C5  HN5 !planar N-acetyl N
+  IMPRoper C10 C11 N5  O10 !planar N-acetyl C
+!  IMPRoper C6  C5  C7  O6
+!  IMPRoper C7  C6  O7  C8
+!  IMPRoper C8  C7  O8  C9
+
+  IMPRoper O2  C1  C3  O6 {C2 beta}
+  IMPRoper H31 H32 C4  C2 {C3}
+  IMPRoper H4  O4  C5  C3 {C4}
+  IMPRoper H5  C4  C6  N5 {C5}
+  IMPRoper H6  C7  O6  C5 {C6}
+  IMPRoper H7  O7  C8  C6 {C7}
+  IMPRoper H8  O8  C9  C7 {C8}
+  IMPRoper H91 H92 O9  C8 {C9}
+  IMPRoper C5  N5  C10 C11 {trans peptide}
+
+END
+
+!-------------------------------------------------------------------
+
+RESIdue XYP  !beta-D-xylopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM H51  TYPE=HAS  CHARge= 0.100   END
+  ATOM H52  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H51
+  BOND C5 H52
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+
+!  IMPRoper C1 O5 H1 C2    ! beta-anomer
+!  IMPRoper C1 O1 O5 C2    ! beta-anomer using non-hydrogen atoms
+
+!  IMPRoper C2 C1 O2 C3 {equatorial C2}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 H51 C4 O5
+
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H51 H52 O5 C4  {C5}
+
+END
+
+!-------------------------------------------------------------------
+RESIdue RAM  !alpha-L-rhampyranose
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge=-0.300   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM H63  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 H61
+
+  IMPRoper H1 O1 O5 C2  {L alpha C1=D beta}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 C2 O3 C4  {C3}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 O5 C4 C6  {C5}
+
+END
+
+!-------------------------------------------------------------------
+RESIdue GXL  !alpha-L-galactopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+
+  IMPRoper H1 O1 O5 C2  {alpha C1(L) = beta C1(D)}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 C2 O3 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 O5 C4 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+END
+
+RESIdue BDP  !beta-D-glucoronic acid
+GROUP
+
+ATOM C1   TYPE=CCE  CHARge= 0.340   END
+ATOM H1   TYPE=HAS  CHARge= 0.090   END
+ATOM O1   TYPE=OH1  CHARge=-0.650   END
+ATOM HO1  TYPE=H    CHARge= 0.420   END
+ATOM C5   TYPE=CCS  CHARge= 0.110   END
+ATOM H5   TYPE=HAS  CHARge= 0.090   END
+ATOM O5   TYPE=OES  CHARge=-0.400   END
+ATOM C2   TYPE=CCS  CHARge= 0.140   END
+ATOM H2   TYPE=HAS  CHARge= 0.090   END
+ATOM O2   TYPE=OH1  CHARge=-0.650   END
+ATOM HO2  TYPE=H    CHARge= 0.420   END
+ATOM C3   TYPE=CCS  CHARge= 0.140   END
+ATOM H3   TYPE=HAS  CHARge= 0.090   END
+ATOM O3   TYPE=OH1  CHARge=-0.650   END
+ATOM HO3  TYPE=H    CHARge= 0.420   END
+ATOM C4   TYPE=CCS  CHARge= 0.140   END
+ATOM H4   TYPE=HAS  CHARge= 0.090   END
+ATOM O4   TYPE=OH1  CHARge=-0.650   END
+ATOM HO4  TYPE=H    CHARge= 0.420   END
+ATOM C6   TYPE=CC6  CHARge= 0.520   END
+ATOM O61  TYPE=OC   CHARge=-0.760   END
+ATOM O62  TYPE=OC   CHARge=-0.760   END
+
+  BOND C1 O1
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 O61
+  BOND C6 O62
+  BOND C5 O5
+
+  DIHEDRAL O5 C1 C2 C3 
+  DIHEDRAL C1 C2 C3 C4 
+  DIHEDRAL C2 C3 C4 C5 
+  DIHEDRAL C3 C4 C5 O5 
+  DIHEDRAL C4 C5 O5 C1 
+  DIHEDRAL C4 C5 C6 O61
+  DIHEDRAL O5 C1 O1 HO1
+  DIHEDRAL C1 C2 O2 HO2
+  DIHEDRAL C2 C3 O3 HO3
+  DIHEDRAL C3 C4 O4 HO4
+  DIHEDRAL C5 O5 C1 C2 ! the only one not defined in haddock
+
+  IMPRoper C6 C5 O62 O61
+  
+  IMPRoper H1 O1 O5 C2  {beta C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+END
+
+RESIdue MMA  ! methyl alpha-D-mannopyranoside  ! axial O-methyl group added to C1 on mannose
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.290   END ! lowered partial charge according to charmm36
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OAS  CHARge=-0.360   END ! lowered partial charge according to charmm36 and changed atom type as in MAG
+! ATOM HO1  TYPE=H    CHARge= 0.400   END ! deleted HO1
+  ATOM C7   TYPE=CCS  CHARge=-0.090   END ! C7 defined as CCS for consistency with MAG.
+  ATOM H71  TYPE=HAS  CHARge= 0.090   END ! methyl hydrogens with charmm charges
+  ATOM H72  TYPE=HAS  CHARge= 0.090   END
+  ATOM H73  TYPE=HAS  CHARge= 0.090   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM H5   TYPE=HAS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM C6   TYPE=CC6  CHARge= 0.050   END
+  ATOM H61  TYPE=HAS  CHARge= 0.100   END
+  ATOM H62  TYPE=HAS  CHARge= 0.100   END
+  ATOM O6   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO6  TYPE=H    CHARge= 0.400   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 O6
+  BOND O6 HO6
+  BOND C5 O5
+  BOND O1 C7
+  BOND C7 H71
+  BOND C7 H72
+  BOND C7 H73
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+  DIHEDRAL H5 C5 C6 O6
+  DIHEDRAL C5 C6 O6 H61
+  DIHEDRAL O5 C1 O1 C7  ! the first not in HADDOCK: C7 dihedral
+! DIHEDRAL C1 O1 C7 H71 ! the second not in HADDOCK. commented out in agreement with MAG
+
+!  IMPRoper C1 H1 O5 C2    ! alpha-anomer
+!  IMPRoper C1 O5 O1 C2    ! alpha-anomer definition using non-hydrogen atoms, ATB 12/06/09
+
+!  IMPRoper C2 O2 C1 C3 {axial C2}
+!  IMPRoper C3 O3 C2 C4
+!  IMPRoper C4 C3 O4 C5
+!  IMPRoper C5 C6 C4 O5
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 O2 C1 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+  IMPRoper H61 H62 O6 C5  !stereo C6
+
+
+END
+
+RESIdue XYS  !alpha-D-xylopyranose 
+ GROUP
+  ATOM C1   TYPE=CCE  CHARge= 0.350   END
+  ATOM H1   TYPE=HAS  CHARge= 0.100   END
+  ATOM O1   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO1  TYPE=H    CHARge= 0.400   END
+  ATOM C2   TYPE=CCS  CHARge= 0.150   END
+  ATOM O2   TYPE=OH1  CHARge=-0.650   END
+  ATOM H2   TYPE=HAS  CHARge= 0.100   END
+  ATOM HO2  TYPE=H    CHARge= 0.400   END
+  ATOM C3   TYPE=CCS  CHARge= 0.150   END
+  ATOM H3   TYPE=HAS  CHARge= 0.100   END
+  ATOM O3   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO3  TYPE=H    CHARge= 0.400   END
+  ATOM C4   TYPE=CCS  CHARge= 0.150   END
+  ATOM H4   TYPE=HAS  CHARge= 0.100   END
+  ATOM O4   TYPE=OH1  CHARge=-0.650   END
+  ATOM HO4  TYPE=H    CHARge= 0.400   END
+  ATOM C5   TYPE=CCS  CHARge= 0.100   END
+  ATOM O5   TYPE=OES  CHARge=-0.400   END
+  ATOM H51  TYPE=HAS  CHARge= 0.100   END
+  ATOM H52  TYPE=HAS  CHARge= 0.100   END
+
+  BOND C1 O1  
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2 
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H3
+  BOND C3 O3
+  BOND O3 HO3
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H51
+  BOND C5 H52
+  BOND C5 O5
+
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+  DIHEDRAL H3 C3 O3 HO3
+  DIHEDRAL H4 C4 O4 HO4
+
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H3 O3 C2 C4  {C3}
+  IMPRoper H4 C3 O4 C5  {C4}
+  IMPRoper H51 H52 O5 C4  {C5}
+
+END
+
+RESIdue ABE  !alpha-D-Abequopyranose
+GROUP
+
+ATOM C1   TYPE=CCE  CHARge= 0.340   END
+ATOM H1   TYPE=HAS  CHARge= 0.090   END
+ATOM O1   TYPE=OH1  CHARge=-0.650   END
+ATOM HO1  TYPE=H    CHARge= 0.420   END
+ATOM C5   TYPE=CCS  CHARge= 0.110   END
+ATOM H5   TYPE=HAS  CHARge= 0.090   END
+ATOM O5   TYPE=OES  CHARge=-0.400   END
+ATOM C2   TYPE=CCS  CHARge= 0.140   END
+ATOM H2   TYPE=HAS  CHARge= 0.090   END
+ATOM O2   TYPE=OH1  CHARge=-0.650   END
+ATOM HO2  TYPE=H    CHARge= 0.420   END
+ATOM C3   TYPE=CCS  CHARge=-0.180   END
+ATOM H31  TYPE=HAS  CHARge= 0.090   END
+ATOM H32  TYPE=HAS  CHARge= 0.090   END
+ATOM C4   TYPE=CCS  CHARge= 0.140   END
+ATOM H4   TYPE=HAS  CHARge= 0.090   END
+ATOM O4   TYPE=OH1  CHARge=-0.650   END
+ATOM HO4  TYPE=H    CHARge= 0.420   END
+ATOM C6   TYPE=CC6  CHARge=-0.270   END
+ATOM H61  TYPE=HAS  CHARge= 0.090   END
+ATOM H62  TYPE=HAS  CHARge= 0.090   END
+ATOM H63  TYPE=HAS  CHARge= 0.090   END
+
+  BOND C1 O1
+  BOND C1 H1
+  BOND O1 HO1
+  BOND C1 O5
+  BOND C1 C2
+  BOND C2 H2
+  BOND C2 O2
+  BOND O2 HO2
+  BOND C2 C3
+  BOND C3 H31
+  BOND C3 H32
+  BOND C3 C4
+  BOND C4 H4
+  BOND C4 O4
+  BOND O4 HO4
+  BOND C4 C5
+  BOND C5 H5
+  BOND C5 C6
+  BOND C6 H61
+  BOND C6 H62
+  BOND C6 H63
+  BOND C5 O5
+
+! dihedrals taken from alpha mannose
+  DIHEDRAL C1 C2 C3 C4
+  DIHEDRAL C2 C3 C4 C5
+  DIHEDRAL C3 C4 C5 O5
+  DIHEDRAL C4 C5 O5 C1
+  DIHEDRAL C5 O5 C1 C2
+  DIHEDRAL O5 C1 C2 C3
+  DIHEDRAL H1 C1 O1 HO1
+  DIHEDRAL H2 C2 O2 HO2
+! DIHEDRAL H3 C3 O3 HO3 ! not present anymore, substituted by the H31 H32 C4 C2 improper taken from SIA
+  DIHEDRAL H4 C4 O4 HO4
+! DIHEDRAL H5 C5 C6 O6 ! not present anymore (missing O6)
+! DIHEDRAL C5 C6 O6 H61 ! not present anymore (missing O6)
+  DIHEDRAL H5 C5 C6 H61 ! taken from fucoses and RAM
+
+  IMPRoper H31 H32 C4 C2 {C3} ! this improper is used in SIA but there the atom type of C2 is not CCS but CCE. 
+  IMPRoper H1 O5 O1 C2  {alpha C1}
+  IMPRoper H2 C1 O2 C3  {C2}
+  IMPRoper H4 O4 C3 C5  {C4}
+  IMPRoper H5 C4 O5 C6  {C5}
+
+END
+
+!-------------------------------------------------------------------
+!-------------------------------------------------------------------
+
+PRESidue B1N {beta link from NAG C1 to Asn Nd2}
+ MODIfy  ATOM +ND2  TYPE=NH1 CHARge=-0.35  END
+ MODIfy  ATOM +HD22          CHARge= 0.25  END
+ DELEte  ATOM +HD21                        END
+ MODIfy  ATOM -C1            CHARge= 0.20  END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +ND2   
+ 
+ ADD ANGLe +CG   +ND2   -C1  
+ ADD ANGLe +HD22 +ND2   -C1  
+ ADD ANGLe +ND2  -C1    -C2  
+ ADD ANGLe +ND2  -C1    -O5  
+ ADD ANGLe +ND2  -C1    -H1  
+
+ !ADD DIHEdral  +CB   +CG    +ND2  -C1  !trans peptide bond
+ !ADD DIHEdral  +CG   +ND2   -C1   -C2  
+ !ADD DIHEdral  +CG   +ND2   -C1   -O5  
+ ADD DIHEdral  +CG   +ND2   -C1   -H1  
+
+ {respecify planar ND2 as removed HD21 above }
+ { Note that we take this from the protein parameter file NH1 X X C, which has }
+ { a stronger restraint on this (for peptide planes) than the Asn side chain }
+ ADD IMPRoper  +ND2  -C1  +HD22   +CG  
+
+ {re-specify beta-anomer ATB 12/26/10}
+! IMPRoper -C1 +ND2 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +ND2 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+
+PRESidue B12 {beta(1,2) link}
+ MODIfy  ATOM +O2   TYPE=OAS CHARge=-0.40  END
+ MODIfy  ATOM +C2            CHARge= 0.10  END
+ DELEte  ATOM +HO2                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O2 
+
+ ADD ANGle +C2  +O2  -C1  
+ ADD ANGle +O2  -C1  -H1  
+ ADD ANGle +O2  -C1  -O5  
+ ADD ANGle +O2  -C1  -C2  
+
+ ADD DIHEdral  +C2  +O2  -C1  -H1 
+ ADD DIHEdral  +C2  +O2  -C1  -O5 
+ ADD DIHEdral  +C2  +O2  -C1  -C2 
+
+ {re-specify beta-anomer ATB 12/26/10  - except for FUL}
+! IMPRoper -C1 +O2 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O2 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue B14 {beta(1,4) link}
+ MODIfy  ATOM +O4   TYPE=OAS CHARge=-0.40  END
+ MODIfy  ATOM +C4            CHARge= 0.10  END
+ DELEte  ATOM +HO4                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O4 
+
+ ADD ANGle +C4  +O4  -C1  
+ ADD ANGle +O4  -C1  -H1  
+ ADD ANGle +O4  -C1  -O5  
+ ADD ANGle +O4  -C1  -C2  
+
+ ADD DIHEdral  +C4  +O4  -C1  -H1 
+ ADD DIHEdral  +C4  +O4  -C1  -O5 
+ ADD DIHEdral  +C4  +O4  -C1  -C2 
+ 
+ {re-specify beta-anomer ATB 12/26/10 - except for FUL}
+! IMPRoper -C1 +O4 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O4 -O5 -C2    ! beta-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A11 {alpha(1,1) link}
+ MODIfy  ATOM +O1   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C1            CHARge= 0.10  END
+ DELEte  ATOM +HO1                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O1 
+
+ ADD ANGle +C1  +O1  -C1  
+ ADD ANGle +O1  -C1  -H1  
+ ADD ANGle +O1  -C1  -O5  
+ ADD ANGle +O1  -C1  -C2  
+
+ ADD DIHEdral  +C1  +O1  -C1  -H1 
+ ADD DIHEdral  +C1  +O1  -C1  -O5 
+ ADD DIHEdral  +C1  +O1  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O1 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O1 -C2    ! alpha-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A12 {alpha(1,2) link}
+ MODIfy  ATOM +O2   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C2            CHARge= 0.10  END
+ DELEte  ATOM +HO2                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O2 
+
+ ADD ANGle +C2  +O2  -C1  
+ ADD ANGle +O2  -C1  -H1  
+ ADD ANGle +O2  -C1  -O5  
+ ADD ANGle +O2  -C1  -C2  
+
+ ADD DIHEdral  +C2  +O2  -C1  -H1 
+ ADD DIHEdral  +C2  +O2  -C1  -O5 
+ ADD DIHEdral  +C2  +O2  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O2 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O2 -C2    ! alpha-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+
+PRESidue A13 {alpha(1,3) link}
+ MODIfy  ATOM +O3   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C3            CHARge= 0.10  END
+ DELEte  ATOM +HO3                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O3 
+
+ ADD ANGle +C3  +O3  -C1  
+ ADD ANGle +O3  -C1  -H1  
+ ADD ANGle +O3  -C1  -O5  
+ ADD ANGle +O3  -C1  -C2  
+
+ ADD DIHEdral  +C3  +O3  -C1  -H1 
+ ADD DIHEdral  +C3  +O3  -C1  -O5 
+ ADD DIHEdral  +C3  +O3  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O3 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O3 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A14 {alpha(1,4) link}
+ MODIfy  ATOM +O4   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C4            CHARge= 0.10  END
+ DELEte  ATOM +HO4                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O4 
+
+ ADD ANGle +C4  +O4  -C1  
+ ADD ANGle +O4  -C1  -H1  
+ ADD ANGle +O4  -C1  -O5  
+ ADD ANGle +O4  -C1  -C2  
+
+ ADD DIHEdral  +C4  +O4  -C1  -H1 
+ ADD DIHEdral  +C4  +O4  -C1  -O5 
+ ADD DIHEdral  +C4  +O4  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O4 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O4 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A16 { alpha(1,6) link }
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O6 
+
+ ADD ANGle +C6  +O6  -C1  
+ ADD ANGle +O6  -C1  -H1  
+ ADD ANGle +O6  -C1  -O5  
+ ADD ANGle +O6  -C1  -C2   
+
+ ADD DIHEdral  +C6  +O6  -C1  -H1 
+ ADD DIHEdral  +C6  +O6  -C1  -O5 
+ ADD DIHEdral  +C6  +O6  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O6 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O6 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue B12L {FUL beta(1,2) link}
+ MODIfy  ATOM +O2   TYPE=OAS CHARge=-0.40  END
+ MODIfy  ATOM +C2            CHARge= 0.10  END
+ DELEte  ATOM +HO2                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O2 
+
+ ADD ANGle +C2  +O2  -C1  
+ ADD ANGle +O2  -C1  -H1  
+ ADD ANGle +O2  -C1  -O5  
+ ADD ANGle +O2  -C1  -C2  
+
+ ADD DIHEdral  +C2  +O2  -C1  -H1 
+ ADD DIHEdral  +C2  +O2  -C1  -O5 
+ ADD DIHEdral  +C2  +O2  -C1  -C2 
+
+ {re-specify beta-anomer ATB 12/26/10  - for FUL}
+! IMPRoper -C1 -O5 +O2 -C2    ! beta-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O2 -C2    ! beta-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue B14L {FUL beta(1,4) link}
+ MODIfy  ATOM +O4   TYPE=OAS CHARge=-0.40  END
+ MODIfy  ATOM +C4            CHARge= 0.10  END
+ DELEte  ATOM +HO4                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O4 
+
+ ADD ANGle +C4  +O4  -C1  
+ ADD ANGle +O4  -C1  -H1  
+ ADD ANGle +O4  -C1  -O5  
+ ADD ANGle +O4  -C1  -C2  
+
+ ADD DIHEdral  +C4  +O4  -C1  -H1 
+ ADD DIHEdral  +C4  +O4  -C1  -O5 
+ ADD DIHEdral  +C4  +O4  -C1  -C2 
+ 
+ {re-specify beta-anomer ATB 12/26/10 - for FUL}
+! IMPRoper -C1 -O5 +O4 -C2    ! beta-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O4 -C2    ! beta-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A12L {FUC alpha(1,2) link}
+ MODIfy  ATOM +O2   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C2            CHARge= 0.10  END
+ DELEte  ATOM +HO2                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O2 
+
+ ADD ANGle +C2  +O2  -C1  
+ ADD ANGle +O2  -C1  -H1  
+ ADD ANGle +O2  -C1  -O5  
+ ADD ANGle +O2  -C1  -C2  
+
+ ADD DIHEdral  +C2  +O2  -C1  -H1 
+ ADD DIHEdral  +C2  +O2  -C1  -O5 
+ ADD DIHEdral  +C2  +O2  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - FUC}
+! IMPRoper -C1 +O2 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O2 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+
+END
+
+!-------------------------------------------------------------------
+
+
+PRESidue A13L {FUC alpha(1,3) link}
+ MODIfy  ATOM +O3   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C3            CHARge= 0.10  END
+ DELEte  ATOM +HO3                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O3 
+
+ ADD ANGle +C3  +O3  -C1  
+ ADD ANGle +O3  -C1  -H1  
+ ADD ANGle +O3  -C1  -O5  
+ ADD ANGle +O3  -C1  -C2  
+
+ ADD DIHEdral  +C3  +O3  -C1  -H1 
+ ADD DIHEdral  +C3  +O3  -C1  -O5 
+ ADD DIHEdral  +C3  +O3  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - FUC}
+! IMPRoper -C1 +O3 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O3 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A14L {FUC alpha(1,4) link}
+ MODIfy  ATOM +O4   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C4            CHARge= 0.10  END
+ DELEte  ATOM +HO4                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O4 
+
+ ADD ANGle +C4  +O4  -C1  
+ ADD ANGle +O4  -C1  -H1  
+ ADD ANGle +O4  -C1  -O5  
+ ADD ANGle +O4  -C1  -C2  
+
+ ADD DIHEdral  +C4  +O4  -C1  -H1 
+ ADD DIHEdral  +C4  +O4  -C1  -O5 
+ ADD DIHEdral  +C4  +O4  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - FUC}
+! IMPRoper -C1 +O4 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O4 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A16L {FUC alpha(1,6) link }
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O6 
+
+ ADD ANGle +C6  +O6  -C1  
+ ADD ANGle +O6  -C1  -H1  
+ ADD ANGle +O6  -C1  -O5  
+ ADD ANGle +O6  -C1  -C2   
+
+ ADD DIHEdral  +C6  +O6  -C1  -H1 
+ ADD DIHEdral  +C6  +O6  -C1  -O5 
+ ADD DIHEdral  +C6  +O6  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - FUC}
+! IMPRoper -C1 +O6 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O6 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+{Links for SIA (sialic acid) -- input anomer is assumed ALPHA, i.e. glycosidic }
+{ oxygen is equatorial to the NANA ring }
+
+PRESidue A23 {alpha(2,3) link for NANA}
+
+ MODIfy  ATOM +O3   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C3            CHARge= 0.10  END
+ DELEte  ATOM +HO3                         END
+ MODIfy  ATOM -C2            CHARge= 0.24  END 
+ DELEte  ATOM -O2                          END
+ DELEte  ATOM -HO2                         END
+
+ ADD BOND -C2  +O3 
+
+ ADD ANGle +C3  +O3  -C2  
+ ADD ANGle +O3  -C2  -C1  
+ ADD ANGle +O3  -C2  -O6   
+ ADD ANGle +O3  -C2  -C3  
+
+ ADD DIHEdral  +C3  +O3  -C2  -C1 
+ ADD DIHEdral  +C3  +O3  -C2  -O6 
+ ADD DIHEdral  +C3  +O3  -C2  -C3 
+ ADD DIHEdral  +O3  -C2  -C1  -O1A
+ 
+END
+
+PRESidue A26 {alpha(2,6) link for NANA}
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C2            CHARge= 0.24  END 
+ DELEte  ATOM -O2                          END
+ DELEte  ATOM -HO2                         END
+
+ ADD BOND -C2  +O6 
+
+ ADD ANGle +C6  +O6  -C2  
+ ADD ANGle +O6  -C2  -C1  
+ ADD ANGle +O6  -C2  -O6  
+ ADD ANGle +O6  -C2  -C3  
+
+ ADD DIHEdral  +C6  +O6  -C2  -C1 
+ ADD DIHEdral  +C6  +O6  -C2  -O6 
+ ADD DIHEdral  +C6  +O6  -C2  -C3  
+ ADD DIHEdral  +O6  -C2  -C1  -O1A
+ 
+
+END
+
+PRESidue A26S {alpha(2,6) link for SIA}
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C2            CHARge= 0.24  END 
+ DELEte  ATOM -O2                          END
+ DELEte  ATOM -HO2                         END
+
+ ADD BOND -C2  +O6 
+
+ ADD ANGle +C6  +O6  -C2  
+ ADD ANGle +O6  -C2  -C1  
+ ADD ANGle +O6  -C2  -O6  
+ ADD ANGle +O6  -C2  -C3  
+
+ ADD DIHEdral  +C6  +O6  -C2  -C1 
+ ADD DIHEdral  +C6  +O6  -C2  -O6 
+ ADD DIHEdral  +C6  +O6  -C2  -C3  
+ ADD DIHEdral  +O6  -C2  -C1  -O1A
+ 
+ IMPRoper -C1 +O6 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+
+END
+
+
+PRESidue A28S {alpha(2,8) link for SIA}
+ MODIfy  ATOM +O8   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C8            CHARge= 0.00  END
+ DELEte  ATOM +HO8                         END
+ MODIfy  ATOM -C2            CHARge= 0.24  END 
+ DELEte  ATOM -O2                          END
+ DELEte  ATOM -HO2                         END
+
+ ADD BOND -C2  +O8 
+
+ ADD ANGle +C8  +O8  -C2  
+ ADD ANGle +O8  -C2  -C1  
+ ADD ANGle +O8  -C2  -O6  
+ ADD ANGle +O8  -C2  -C3  
+
+ ADD DIHEdral  +C8  +O8  -C2  -C1 
+ ADD DIHEdral  +C8  +O8  -C2  -O6 
+ ADD DIHEdral  +C8  +O8  -C2  -C3  
+ ADD DIHEdral  +O8  -C2  -C1  -O1A
+ 
+ IMPRoper -C1 +O8 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+
+END
+
+
+!-------------------------------------------------------------------
+
+PRESidue A1S {alpha link from C1 to Ser OG}
+! MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.38   END {cns v1.2}
+ MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.365  END {cns v1.3}
+ DELEte  ATOM +HG                          END
+ MODIfy  ATOM -C1  TYPE=CCA CHARge= 0.20   END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG   
+ 
+ ADD ANGLe +CB   +OG   -C1  
+ ADD ANGLe +OG  -C1    -C2  
+ ADD ANGLe +OG  -C1    -O5  
+ ADD ANGLe +OG  -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG  -C1
+ ADD DIHEdral  +CB   +OG   -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +OG -C2  {alpha}
+
+END
+
+PRESidue B1S {beta link from C1 to Ser OG}
+! MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.38   END {cns1.2}
+ MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.365  END {cns 1.3}
+ DELEte  ATOM +HG                          END
+ MODIfy  ATOM -C1           CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG   
+ 
+ ADD ANGLe +CB   +OG   -C1  
+ ADD ANGLe +OG  -C1    -C2  
+ ADD ANGLe +OG  -C1    -O5  
+ ADD ANGLe +OG  -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG  -C1
+ ADD DIHEdral  +CB   +OG   -C1  -H1
+
+ ADD IMPRoper -H1 +OG -O5 -C2  {beta}
+
+END
+
+PRESidue B1SL {beta link from L-C1 to Ser OG}
+! MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.38   END {cns v1.2}
+ MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.365  END {cns v1.3}
+ DELEte  ATOM +HG                          END
+ MODIfy  ATOM -C1           CHARge= 0.20   END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG   
+ 
+ ADD ANGLe +CB   +OG   -C1  
+ ADD ANGLe +OG  -C1    -C2  
+ ADD ANGLe +OG  -C1    -O5  
+ ADD ANGLe +OG  -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG  -C1
+ ADD DIHEdral  +CB   +OG   -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +OG -C2  {alpha}
+
+END
+
+PRESidue A1SL {alpha link from L-C1 to Ser OG}
+! MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.38   END {cns1.2}
+ MODIfy  ATOM +OG  TYPE=OAS CHARge=-0.365  END {cns 1.3}
+ DELEte  ATOM +HG                          END
+ MODIfy  ATOM -C1  TYPE=CCA CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG   
+ 
+ ADD ANGLe +CB   +OG   -C1  
+ ADD ANGLe +OG  -C1    -C2  
+ ADD ANGLe +OG  -C1    -O5  
+ ADD ANGLe +OG  -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG  -C1
+ ADD DIHEdral  +CB   +OG   -C1  -H1
+
+ ADD IMPRoper -H1 +OG -O5 -C2  {beta}
+
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A1T {alpha link from C1 to Thr OG1}
+! MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.38   END {cns 1.2}
+ MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.365  END {cns 1.3}
+! MODIfy  ATOM +CB TYPE=CH1E                END {cns 1.2}
+ DELEte  ATOM +HG1                         END
+ MODIfy  ATOM -C1  TYPE=CCA CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG1   
+ 
+ ADD ANGLe +CB   +OG1  -C1  
+ ADD ANGLe +OG1 -C1    -C2  
+ ADD ANGLe +OG1 -C1    -O5  
+ ADD ANGLe +OG1 -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG1 -C1
+ ADD DIHEdral  +CB   +OG1  -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +OG1 -C2  {alpha}
+
+END
+
+PRESidue B1T {beta link from C1 to Thr OG1}
+! MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.38   END {cns 1.2}
+ MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.365  END {cns 1.3}
+! MODIfy  ATOM +CB TYPE=CH1E                END {cns 1.2}
+ DELEte  ATOM +HG1                         END
+ MODIfy  ATOM -C1           CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG1
+ 
+ ADD ANGLe +CB   +OG1  -C1  
+ ADD ANGLe +OG1 -C1    -C2  
+ ADD ANGLe +OG1 -C1    -O5  
+ ADD ANGLe +OG1 -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG1 -C1
+ ADD DIHEdral  +CB   +OG1  -C1  -H1
+
+ ADD IMPRoper -H1 +OG1 -O5 -C2  {beta}
+
+END
+
+PRESidue B1TL {beta link from L-C1 to Thr OG1}
+! MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.38   END {cns 1.2}
+ MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.365  END {cns 1.3}
+! MODIfy  ATOM +CB TYPE=CH1E                END {cns 1.2}
+ DELEte  ATOM +HG1                         END
+ MODIfy  ATOM -C1           CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG1   
+ 
+ ADD ANGLe +CB   +OG1  -C1  
+ ADD ANGLe +OG1 -C1    -C2  
+ ADD ANGLe +OG1 -C1    -O5  
+ ADD ANGLe +OG1 -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG1 -C1
+ ADD DIHEdral  +CB   +OG1  -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +OG1 -C2  {alpha}
+
+END
+
+PRESidue A1TL {alpha link from L-C1 to Thr OG1}
+! MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.38   END {cns 1.2}
+ MODIfy  ATOM +OG1 TYPE=OAS CHARge=-0.365  END {cns 1.3}
+! MODIfy  ATOM +CB TYPE=CH1E                END {cns 1.2}
+ DELEte  ATOM +HG1                         END
+ MODIfy  ATOM -C1  TYPE=CCA CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +OG1
+ 
+ ADD ANGLe +CB   +OG1  -C1  
+ ADD ANGLe +OG1 -C1    -C2  
+ ADD ANGLe +OG1 -C1    -O5  
+ ADD ANGLe +OG1 -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +OG1 -C1
+ ADD DIHEdral  +CB   +OG1  -C1  -H1
+
+ ADD IMPRoper -H1 +OG1 -O5 -C2  {beta}
+
+END
+
+!-------------------------------------------------------------------
+
+PRESidue A1C {alpha link from C1 to Cys SG}
+! MODIfy  ATOM +SG TYPE=S  CHARge=0.000   END {cns 1.2}
+ MODIfy  ATOM +SG TYPE=S  CHARge=-0.180  END {cns 1.3}
+ DELEte  ATOM +HG                         END
+ MODIfy  ATOM -C1  TYPE=CCA CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +SG
+ 
+ ADD ANGLe +CB   +SG  -C1  
+ ADD ANGLe +SG -C1    -C2  
+ ADD ANGLe +SG -C1    -O5  
+ ADD ANGLe +SG -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +SG -C1
+ ADD DIHEdral  +CB   +SG  -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +SG -C2  {alpha}
+
+END
+
+PRESidue B1C {beta link from C1 to Cys SG}
+! MODIfy  ATOM +SG TYPE=S  CHARge=0.000   END {cns 1.2}
+ MODIfy  ATOM +SG TYPE=S  CHARge=-0.180  END {cns 1.3}
+ DELEte  ATOM +HG                         END
+ MODIfy  ATOM -C1           CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +SG
+ 
+ ADD ANGLe +CB   +SG  -C1  
+ ADD ANGLe +SG -C1    -C2  
+ ADD ANGLe +SG -C1    -O5  
+ ADD ANGLe +SG -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +SG -C1
+ ADD DIHEdral  +CB   +SG  -C1  -H1
+
+ ADD IMPRoper -H1 +SG -O5 -C2  {beta}
+
+END
+
+PRESidue B1CL {beta link from L-C1 to Cys SG}
+! MODIfy  ATOM +SG TYPE=S  CHARge=0.000   END {cns 1.2}
+ MODIfy  ATOM +SG TYPE=S  CHARge=-0.180  END {cns 1.3}
+ DELEte  ATOM +HG                         END
+ MODIfy  ATOM -C1          CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +SG
+ 
+ ADD ANGLe +CB   +SG  -C1  
+ ADD ANGLe +SG -C1    -C2  
+ ADD ANGLe +SG -C1    -O5  
+ ADD ANGLe +SG -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +SG -C1
+ ADD DIHEdral  +CB   +SG  -C1  -H1
+
+ ADD IMPRoper -H1 -O5 +SG -C2  {alpha}
+
+END
+
+PRESidue A1CL {alpha link from L-C1 to Cys SG}
+! MODIfy  ATOM +SG TYPE=S  CHARge=0.000   END {cns 1.2}
+ MODIfy  ATOM +SG TYPE=S  CHARge=-0.180  END {cns 1.3}
+ DELEte  ATOM +HG                         END
+ MODIfy  ATOM -C1 TYPE=CCA  CHARge= 0.20   END
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND  -C1  +SG
+ 
+ ADD ANGLe +CB   +SG  -C1  
+ ADD ANGLe +SG -C1    -C2  
+ ADD ANGLe +SG -C1    -O5  
+ ADD ANGLe +SG -C1    -H1  
+
+ ADD DIHEdral  +CA   +CB   +SG -C1
+ ADD DIHEdral  +CB   +SG  -C1  -H1
+
+ ADD IMPRoper -H1 +SG -O5 -C2  {beta}
+
+END
+
+!-------------------------------------------------------------------
+PRESidue B13 {beta(1,3) link}
+ MODIfy  ATOM +O3   TYPE=OAS CHARge=-0.40  END
+ MODIfy  ATOM +C3            CHARge= 0.10  END
+ DELEte  ATOM +HO3                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O3 
+
+ ADD ANGle +C3  +O3  -C1  
+ ADD ANGle +O3  -C1  -H1  
+ ADD ANGle +O3  -C1  -O5  
+ ADD ANGle +O3  -C1  -C2  
+
+ ADD DIHEdral  +C3  +O3  -C1  -H1 
+ ADD DIHEdral  +C3  +O3  -C1  -O5 
+ ADD DIHEdral  +C3  +O3  -C1  -C2 
+ 
+ IMPRoper -H1 +O3 -O5 -C2 
+
+END
+
+!-------------------------------------------------------------------
+PRESidue B13L {beta(1,3) link for L-sugar}
+ MODIfy  ATOM +O3   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C3            CHARge= 0.10  END
+ DELEte  ATOM +HO3                         END
+ MODIfy  ATOM -C1   TYPE=CCA CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O3 
+
+ ADD ANGle +C3  +O3  -C1  
+ ADD ANGle +O3  -C1  -H1  
+ ADD ANGle +O3  -C1  -O5  
+ ADD ANGle +O3  -C1  -C2  
+
+ ADD DIHEdral  +C3  +O3  -C1  -H1 
+ ADD DIHEdral  +C3  +O3  -C1  -O5 
+ ADD DIHEdral  +C3  +O3  -C1  -C2 
+
+ IMPRoper -H1 -O5 +O3 -C2
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue B16 { beta(1,6) link }
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O6 
+
+ ADD ANGle +C6  +O6  -C1  
+ ADD ANGle +O6  -C1  -H1  
+ ADD ANGle +O6  -C1  -O5  
+ ADD ANGle +O6  -C1  -C2   
+
+ ADD DIHEdral  +C6  +O6  -C1  -H1 
+ ADD DIHEdral  +C6  +O6  -C1  -O5 
+ ADD DIHEdral  +C6  +O6  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - except FUC}
+! IMPRoper -C1 -O5 +O6 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 +O6 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+PRESidue B16L {FUC alpha(1,6) link }
+ MODIfy  ATOM +O6   TYPE=OAS CHARge=-0.40  END 
+ MODIfy  ATOM +C6            CHARge= 0.00  END
+ DELEte  ATOM +HO6                         END
+ MODIfy  ATOM -C1            CHARge= 0.30  END 
+ DELEte  ATOM -O1                          END
+ DELEte  ATOM -HO1                         END
+
+ ADD BOND -C1  +O6 
+
+ ADD ANGle +C6  +O6  -C1  
+ ADD ANGle +O6  -C1  -H1  
+ ADD ANGle +O6  -C1  -O5  
+ ADD ANGle +O6  -C1  -C2   
+
+ ADD DIHEdral  +C6  +O6  -C1  -H1 
+ ADD DIHEdral  +C6  +O6  -C1  -O5 
+ ADD DIHEdral  +C6  +O6  -C1  -C2 
+
+ {re-specify alpha-anomer ATB 12/26/10 - FUC}
+! IMPRoper -C1 +O6 -O5 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ IMPRoper -H1 -O5 +O6 -C2    ! alpha-anomer definition using non-hydrogen atoms
+ 
+END
+
+!-------------------------------------------------------------------
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/cofactors.pep

@@ -0,0 +1,2 @@
+
+

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/cofactors.top

@@ -0,0 +1,2934 @@
+REMARKS file toppar/cofactors.top
+REMARKS Victor Reys - 19/03/2025
+REMARKS Topologies added for common co-factors
+REMARKS ADN-ADP-AMP-ATP-CIT-FAD-FLC-GDP-GMP-GTP-NAD-NAP-NDP
+
+! History:
+! Victor Reys - 19/03/2025
+! - Topology taken from PRODRG version 070118.0614
+! - AtomType midfix for ADN: A0
+! - AtomType midfix for ADP: A2
+! - AtomType midfix for AMP: A1
+! - AtomType midfix for ATP: A3
+! - AtomType midfix for CIT: CI
+! - AtomType midfix for FAD: F2
+! - AtomType midfix for FLC: CT
+! - AtomType midfix for GDP: G2
+! - AtomType midfix for GMP: G1
+! - AtomType midfix for GTP: G3
+! - AtomType midfix for NAD: N2
+! - AtomType midfix for NAP: N3
+! - AtomType midfix for NDP: NP
+
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+autogenerate
+  angles=true
+  dihedrals=false
+end
+
+
+! Adding topology definition for residue ADN
+
+MASS  OA0L  15.9994   ! equivalent to    OA
+MASS  HA04   1.0080   ! equivalent to    HO
+MASS  CA00  13.0190   ! equivalent to   CH1
+MASS  CA0G  13.0190   ! equivalent to   CH1
+MASS  OA0O  15.9994   ! equivalent to    OA
+MASS  HA0P   1.0080   ! equivalent to    HO
+MASS  CA0N  13.0190   ! equivalent to   CS1
+MASS  CA0O  14.0270   ! equivalent to   CH2
+MASS  OA0M  15.9994   ! equivalent to    OA
+MASS  HA0K   1.0080   ! equivalent to    HO
+MASS  OA0S  15.9994   ! equivalent to    OS
+MASS  CA0T  13.0190   ! equivalent to   CS1
+MASS  NA0X  14.0067   ! equivalent to  NR5*
+MASS  CA0L  13.0190   ! equivalent to  CR51
+MASS  NA0O  14.0067   ! equivalent to   NR5
+MASS  CA04  12.0110   ! equivalent to    CB
+MASS  CA0D  12.0110   ! equivalent to    CB
+MASS  NA0E  14.0067   ! equivalent to   NR6
+MASS  CA0E  13.0190   ! equivalent to  CR61
+MASS  NA0N  14.0067   ! equivalent to   NR6
+MASS  CA0U  12.0110   ! equivalent to    CB
+MASS  NA09  14.0067   ! equivalent to    NT
+MASS  HA05   1.0080   ! equivalent to     H
+MASS  HA0O   1.0080   ! equivalent to     H
+
+RESIdue ADN  
+GROUP
+  ATOM O2'  TYPE= OA0L CHARGE=-0.168 END
+  ATOM HO2'  TYPE= HA04 CHARGE= 0.070 END
+  ATOM C2'  TYPE= CA00 CHARGE= 0.148 END
+  ATOM C3'  TYPE= CA0G CHARGE= 0.148 END
+  ATOM O3'  TYPE= OA0O CHARGE=-0.168 END
+  ATOM HO3'  TYPE= HA0P CHARGE= 0.070 END
+  ATOM C4'  TYPE= CA0N CHARGE= 0.235 END
+  ATOM C5'  TYPE= CA0O CHARGE= 0.085 END
+  ATOM O5'  TYPE= OA0M CHARGE=-0.168 END
+  ATOM HO5'  TYPE= HA0K CHARGE= 0.070 END
+  ATOM O4'  TYPE= OA0S CHARGE=-0.159 END
+  ATOM C1'  TYPE= CA0T CHARGE= 0.235 END
+  ATOM N9   TYPE= NA0X CHARGE= 0.255 END
+  ATOM C8   TYPE= CA0L CHARGE=-0.019 END
+  ATOM N7   TYPE= NA0O CHARGE=-0.484 END
+  ATOM C5   TYPE= CA04 CHARGE= 0.155 END
+  ATOM C4   TYPE= CA0D CHARGE= 0.292 END
+  ATOM N3   TYPE= NA0E CHARGE=-0.498 END
+  ATOM C2   TYPE= CA0E CHARGE=-0.019 END
+  ATOM N1   TYPE= NA0N CHARGE=-0.498 END
+  ATOM C6   TYPE= CA0U CHARGE= 0.291 END
+  ATOM N6   TYPE= NA09 CHARGE= 0.079 END
+  ATOM HN61  TYPE= HA05 CHARGE= 0.024 END
+  ATOM HN62  TYPE= HA0O CHARGE= 0.024 END
+
+  BOND O2'  HO2' 
+  BOND O2'  C2' 
+  BOND C2'  C3' 
+  BOND C2'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C4' 
+  BOND O3'  HO3' 
+  BOND C4'  C5' 
+  BOND C4'  O4' 
+  BOND C5'  O5' 
+  BOND O5'  HO5' 
+  BOND O4'  C1' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N1  
+  BOND N1   C6  
+  BOND C6   N6  
+  BOND N6   HN61 
+  BOND N6   HN62 
+
+  ANGLE HO2'  O2'  C2' 
+  ANGLE O2'  C2'  C3' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE C2'  C3'  O3' 
+  ANGLE C2'  C3'  C4' 
+  ANGLE O3'  C3'  C4' 
+  ANGLE C3'  O3'  HO3' 
+  ANGLE C3'  C4'  C5' 
+  ANGLE C3'  C4'  O4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C4'  C5'  O5' 
+  ANGLE C5'  O5'  HO5' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C2'  C1'  O4' 
+  ANGLE C2'  C1'  N9  
+  ANGLE O4'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N1  
+  ANGLE C2   N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   N6  
+  ANGLE N1   C6   N6  
+  ANGLE C6   N6   HN61 
+  ANGLE C6   N6   HN62 
+  ANGLE HN61  N6   HN62 
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C6   C5   N1   N6  
+  IMPROPER N6   C6   HN61  HN62 
+  IMPROPER C2'  O2'  C3'  C1' 
+  IMPROPER C3'  C2'  O3'  C4' 
+  IMPROPER C4'  C3'  O4'  C5' 
+  IMPROPER C1'  C2'  N9   O4' 
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL C1'  C2'  O2'  HO2' 
+  DIHEDRAL C4'  C3'  C2'  O2' 
+  DIHEDRAL O2'  C2'  C1'  N9  
+  DIHEDRAL C2'  C3'  O3'  HO3' 
+  DIHEDRAL C2'  C3'  C4'  O4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C3'  C4'  O4'  C1' 
+  DIHEDRAL C4'  C5'  O5'  HO5' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C2'  C1'  N9   C4  
+  DIHEDRAL C5   C6   N6   HN62 
+END
+
+
+! Adding topology definition for residue ADP
+
+MASS  OA2J  15.9994   ! equivalent to    OA
+MASS  PA2N  30.9738   ! equivalent to     P
+MASS  OA2Z  15.9994   ! equivalent to    OA
+MASS  OA2B  15.9994   ! equivalent to    OM
+MASS  OA2L  15.9994   ! equivalent to    OS
+MASS  PA22  30.9738   ! equivalent to     P
+MASS  OA2N  15.9994   ! equivalent to    OA
+MASS  OA2D  15.9994   ! equivalent to    OM
+MASS  OA2A  15.9994   ! equivalent to    OS
+MASS  CA21  14.0270   ! equivalent to   CH2
+MASS  CA2W  13.0190   ! equivalent to   CS1
+MASS  OA2H  15.9994   ! equivalent to    OS
+MASS  CA2K  13.0190   ! equivalent to   CH1
+MASS  OA2Q  15.9994   ! equivalent to    OA
+MASS  HA2Q   1.0080   ! equivalent to    HO
+MASS  CA2X  13.0190   ! equivalent to   CH1
+MASS  OA2E  15.9994   ! equivalent to    OA
+MASS  HA22   1.0080   ! equivalent to    HO
+MASS  CA2Z  13.0190   ! equivalent to   CS1
+MASS  NA2H  14.0067   ! equivalent to  NR5*
+MASS  CA2C  13.0190   ! equivalent to  CR51
+MASS  NA2B  14.0067   ! equivalent to   NR5
+MASS  CA2V  12.0110   ! equivalent to    CB
+MASS  CA27  12.0110   ! equivalent to    CB
+MASS  NA27  14.0067   ! equivalent to   NR6
+MASS  CA2T  13.0190   ! equivalent to  CR61
+MASS  NA2G  14.0067   ! equivalent to   NR6
+MASS  CA29  12.0110   ! equivalent to    CB
+MASS  NA29  14.0067   ! equivalent to    NT
+MASS  HA2I   1.0080   ! equivalent to     H
+MASS  HA2C   1.0080   ! equivalent to     H
+
+RESIdue ADP  
+GROUP
+  ATOM O2B  TYPE= OA2J CHARGE=-1.064 END
+  ATOM PB   TYPE= PA2N CHARGE= 1.206 END
+  ATOM O3B  TYPE= OA2Z CHARGE=-1.064 END
+  ATOM O1B  TYPE= OA2B CHARGE=-0.770 END
+  ATOM O3A  TYPE= OA2L CHARGE=-0.192 END
+  ATOM PA   TYPE= PA22 CHARGE= 1.206 END
+  ATOM O2A  TYPE= OA2N CHARGE=-0.897 END
+  ATOM O1A  TYPE= OA2D CHARGE=-0.604 END
+  ATOM O5'  TYPE= OA2A CHARGE=-0.192 END
+  ATOM C5'  TYPE= CA21 CHARGE= 0.052 END
+  ATOM C4'  TYPE= CA2W CHARGE= 0.202 END
+  ATOM O4'  TYPE= OA2H CHARGE=-0.192 END
+  ATOM C3'  TYPE= CA2K CHARGE= 0.115 END
+  ATOM O3'  TYPE= OA2Q CHARGE=-0.201 END
+  ATOM HAA  TYPE= HA2Q CHARGE= 0.037 END
+  ATOM C2'  TYPE= CA2X CHARGE= 0.115 END
+  ATOM O2'  TYPE= OA2E CHARGE=-0.201 END
+  ATOM HO2'  TYPE= HA22 CHARGE= 0.037 END
+  ATOM C1'  TYPE= CA2Z CHARGE= 0.202 END
+  ATOM N9   TYPE= NA2H CHARGE= 0.222 END
+  ATOM C8   TYPE= CA2C CHARGE=-0.052 END
+  ATOM N7   TYPE= NA2B CHARGE=-0.517 END
+  ATOM C5   TYPE= CA2V CHARGE= 0.122 END
+  ATOM C4   TYPE= CA27 CHARGE= 0.258 END
+  ATOM N3   TYPE= NA27 CHARGE=-0.531 END
+  ATOM C2   TYPE= CA2T CHARGE=-0.052 END
+  ATOM N1   TYPE= NA2G CHARGE=-0.531 END
+  ATOM C6   TYPE= CA29 CHARGE= 0.258 END
+  ATOM N6   TYPE= NA29 CHARGE= 0.046 END
+  ATOM HN61  TYPE= HA2I CHARGE=-0.009 END
+  ATOM HN62  TYPE= HA2C CHARGE=-0.009 END
+
+  BOND O2B  PB  
+  BOND PB   O3B 
+  BOND PB   O1B 
+  BOND PB   O3A 
+  BOND O3A  PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5' 
+  BOND O5'  C5' 
+  BOND C5'  C4' 
+  BOND C4'  O4' 
+  BOND C4'  C3' 
+  BOND O4'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HAA 
+  BOND C2'  O2' 
+  BOND C2'  C1' 
+  BOND O2'  HO2' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N1  
+  BOND N1   C6  
+  BOND C6   N6  
+  BOND N6   HN61 
+  BOND N6   HN62 
+
+  ANGLE O2B  PB   O3B 
+  ANGLE O2B  PB   O1B 
+  ANGLE O2B  PB   O3A 
+  ANGLE O3B  PB   O1B 
+  ANGLE O3B  PB   O3A 
+  ANGLE O1B  PB   O3A 
+  ANGLE PB   O3A  PA  
+  ANGLE O3A  PA   O2A 
+  ANGLE O3A  PA   O1A 
+  ANGLE O3A  PA   O5' 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5' 
+  ANGLE O1A  PA   O5' 
+  ANGLE PA   O5'  C5' 
+  ANGLE O5'  C5'  C4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HAA 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C2'  O2'  HO2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE O4'  C1'  N9  
+  ANGLE C2'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N1  
+  ANGLE C2   N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   N6  
+  ANGLE N1   C6   N6  
+  ANGLE C6   N6   HN61 
+  ANGLE C6   N6   HN62 
+  ANGLE HN61  N6   HN62 
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C6   C5   N1   N6  
+  IMPROPER N6   C6   HN61  HN62 
+  IMPROPER PB   O2B  O3B  O1B 
+  IMPROPER PA   O3A  O2A  O1A 
+  IMPROPER C4'  C5'  C3'  O4' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C3'  C1'  O2' 
+  IMPROPER C1'  O4'  C2'  N9  
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL PA   O3A  PB   O2B 
+  DIHEDRAL PA   O3A  PB   O2B 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL PA   O5'  C5'  C4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C5'  C4'  O4'  C1' 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C4'  C3'  O3'  HAA 
+  DIHEDRAL C1'  C2'  C3'  C4' 
+  DIHEDRAL C3'  C2'  O2'  HO2' 
+  DIHEDRAL C3'  C2'  C1'  N9  
+  DIHEDRAL O4'  C1'  N9   C4  
+  DIHEDRAL C5   C6   N6   HN62 
+END
+
+
+! Adding topology definition for residue AMP
+
+MASS  OA1Q  15.9994   ! equivalent to    OA
+MASS  PA1L  30.9738   ! equivalent to     P
+MASS  OA12  15.9994   ! equivalent to    OA
+MASS  OA14  15.9994   ! equivalent to    OM
+MASS  OA1S  15.9994   ! equivalent to    OS
+MASS  CA1H  14.0270   ! equivalent to   CH2
+MASS  CA1J  13.0190   ! equivalent to   CS1
+MASS  OA1H  15.9994   ! equivalent to    OS
+MASS  CA1Y  13.0190   ! equivalent to   CH1
+MASS  OA1C  15.9994   ! equivalent to    OA
+MASS  HA1N   1.0080   ! equivalent to    HO
+MASS  CA1K  13.0190   ! equivalent to   CH1
+MASS  OA16  15.9994   ! equivalent to    OA
+MASS  HA1H   1.0080   ! equivalent to    HO
+MASS  CA1F  13.0190   ! equivalent to   CS1
+MASS  NA1V  14.0067   ! equivalent to  NR5*
+MASS  CA19  13.0190   ! equivalent to  CR51
+MASS  NA17  14.0067   ! equivalent to   NR5
+MASS  CA1A  12.0110   ! equivalent to    CB
+MASS  CA1U  12.0110   ! equivalent to    CB
+MASS  NA13  14.0067   ! equivalent to   NR6
+MASS  CA1C  13.0190   ! equivalent to  CR61
+MASS  NA16  14.0067   ! equivalent to   NR6
+MASS  CA1L  12.0110   ! equivalent to    CB
+MASS  NA1G  14.0067   ! equivalent to    NT
+MASS  HA1W   1.0080   ! equivalent to     H
+MASS  HA12   1.0080   ! equivalent to     H
+
+RESIdue AMP  
+GROUP
+  ATOM O2P  TYPE= OA1Q CHARGE=-1.045 END
+  ATOM P    TYPE= PA1L CHARGE= 1.225 END
+  ATOM O3P  TYPE= OA12 CHARGE=-1.045 END
+  ATOM O1P  TYPE= OA14 CHARGE=-0.751 END
+  ATOM O5'  TYPE= OA1S CHARGE=-0.173 END
+  ATOM C5'  TYPE= CA1H CHARGE= 0.071 END
+  ATOM C4'  TYPE= CA1J CHARGE= 0.221 END
+  ATOM O4'  TYPE= OA1H CHARGE=-0.173 END
+  ATOM C3'  TYPE= CA1Y CHARGE= 0.134 END
+  ATOM O3'  TYPE= OA1C CHARGE=-0.182 END
+  ATOM HAA  TYPE= HA1N CHARGE= 0.056 END
+  ATOM C2'  TYPE= CA1K CHARGE= 0.134 END
+  ATOM O2'  TYPE= OA16 CHARGE=-0.182 END
+  ATOM HO2'  TYPE= HA1H CHARGE= 0.056 END
+  ATOM C1'  TYPE= CA1F CHARGE= 0.221 END
+  ATOM N9   TYPE= NA1V CHARGE= 0.241 END
+  ATOM C8   TYPE= CA19 CHARGE=-0.033 END
+  ATOM N7   TYPE= NA17 CHARGE=-0.498 END
+  ATOM C5   TYPE= CA1A CHARGE= 0.141 END
+  ATOM C4   TYPE= CA1U CHARGE= 0.277 END
+  ATOM N3   TYPE= NA13 CHARGE=-0.512 END
+  ATOM C2   TYPE= CA1C CHARGE=-0.033 END
+  ATOM N1   TYPE= NA16 CHARGE=-0.512 END
+  ATOM C6   TYPE= CA1L CHARGE= 0.277 END
+  ATOM N6   TYPE= NA1G CHARGE= 0.065 END
+  ATOM HN62  TYPE= HA1W CHARGE= 0.010 END
+  ATOM HN61  TYPE= HA12 CHARGE= 0.010 END
+
+  BOND O2P  P   
+  BOND P    O3P 
+  BOND P    O1P 
+  BOND P    O5' 
+  BOND O5'  C5' 
+  BOND C5'  C4' 
+  BOND C4'  O4' 
+  BOND C4'  C3' 
+  BOND O4'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HAA 
+  BOND C2'  O2' 
+  BOND C2'  C1' 
+  BOND O2'  HO2' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N1  
+  BOND N1   C6  
+  BOND C6   N6  
+  BOND N6   HN62 
+  BOND N6   HN61 
+
+  ANGLE O2P  P    O3P 
+  ANGLE O2P  P    O1P 
+  ANGLE O2P  P    O5' 
+  ANGLE O3P  P    O1P 
+  ANGLE O3P  P    O5' 
+  ANGLE O1P  P    O5' 
+  ANGLE P    O5'  C5' 
+  ANGLE O5'  C5'  C4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HAA 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C2'  O2'  HO2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE O4'  C1'  N9  
+  ANGLE C2'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N1  
+  ANGLE C2   N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   N6  
+  ANGLE N1   C6   N6  
+  ANGLE C6   N6   HN62 
+  ANGLE C6   N6   HN61 
+  ANGLE HN62  N6   HN61 
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C6   C5   N1   N6  
+  IMPROPER N6   C6   HN62  HN61 
+  IMPROPER P    O2P  O1P  O3P 
+  IMPROPER C4'  C5'  C3'  O4' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C3'  C1'  O2' 
+  IMPROPER C1'  O4'  C2'  N9  
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL C5'  O5'  P    O2P 
+  DIHEDRAL C5'  O5'  P    O2P 
+  DIHEDRAL P    O5'  C5'  C4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C5'  C4'  O4'  C1' 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C4'  C3'  O3'  HAA 
+  DIHEDRAL C1'  C2'  C3'  C4' 
+  DIHEDRAL C3'  C2'  O2'  HO2' 
+  DIHEDRAL C3'  C2'  C1'  N9  
+  DIHEDRAL O4'  C1'  N9   C4  
+  DIHEDRAL C5   C6   N6   HN61 
+END
+
+
+! Adding topology definition for residue ATP
+
+MASS  OA3H  15.9994   ! equivalent to    OA
+MASS  PA3Q  30.9738   ! equivalent to     P
+MASS  OA3D  15.9994   ! equivalent to    OA
+MASS  OA3S  15.9994   ! equivalent to    OM
+MASS  OA3U  15.9994   ! equivalent to    OS
+MASS  PA38  30.9738   ! equivalent to     P
+MASS  OA3Z  15.9994   ! equivalent to    OA
+MASS  OA3O  15.9994   ! equivalent to    OM
+MASS  OA3H  15.9994   ! equivalent to    OS
+MASS  PA3N  30.9738   ! equivalent to     P
+MASS  OA39  15.9994   ! equivalent to    OA
+MASS  OA3T  15.9994   ! equivalent to    OM
+MASS  OA36  15.9994   ! equivalent to    OS
+MASS  CA31  14.0270   ! equivalent to   CH2
+MASS  CA3K  13.0190   ! equivalent to   CS1
+MASS  OA32  15.9994   ! equivalent to    OS
+MASS  CA3E  13.0190   ! equivalent to   CH1
+MASS  OA34  15.9994   ! equivalent to    OA
+MASS  HA37   1.0080   ! equivalent to    HO
+MASS  CA33  13.0190   ! equivalent to   CH1
+MASS  OA3E  15.9994   ! equivalent to    OA
+MASS  HA3W   1.0080   ! equivalent to    HO
+MASS  CA37  13.0190   ! equivalent to   CS1
+MASS  NA3X  14.0067   ! equivalent to  NR5*
+MASS  CA3P  13.0190   ! equivalent to  CR51
+MASS  NA3U  14.0067   ! equivalent to   NR5
+MASS  CA32  12.0110   ! equivalent to    CB
+MASS  CA3L  12.0110   ! equivalent to    CB
+MASS  NA3G  14.0067   ! equivalent to   NR6
+MASS  CA3F  13.0190   ! equivalent to  CR61
+MASS  NA3N  14.0067   ! equivalent to   NR6
+MASS  CA34  12.0110   ! equivalent to    CB
+MASS  NA3M  14.0067   ! equivalent to    NT
+MASS  HA3Q   1.0080   ! equivalent to     H
+MASS  HA35   1.0080   ! equivalent to     H
+
+RESIdue ATP  
+GROUP
+  ATOM O2G  TYPE= OA3H CHARGE=-1.078 END
+  ATOM PG   TYPE= PA3Q CHARGE= 1.191 END
+  ATOM O3G  TYPE= OA3D CHARGE=-1.079 END
+  ATOM O1G  TYPE= OA3S CHARGE=-0.785 END
+  ATOM O3B  TYPE= OA3U CHARGE=-0.206 END
+  ATOM PB   TYPE= PA38 CHARGE= 1.191 END
+  ATOM O2B  TYPE= OA3Z CHARGE=-0.912 END
+  ATOM O1B  TYPE= OA3O CHARGE=-0.618 END
+  ATOM O3A  TYPE= OA3H CHARGE=-0.206 END
+  ATOM PA   TYPE= PA3N CHARGE= 1.191 END
+  ATOM O2A  TYPE= OA39 CHARGE=-0.912 END
+  ATOM O1A  TYPE= OA3T CHARGE=-0.618 END
+  ATOM O5'  TYPE= OA36 CHARGE=-0.206 END
+  ATOM C5'  TYPE= CA31 CHARGE= 0.037 END
+  ATOM C4'  TYPE= CA3K CHARGE= 0.187 END
+  ATOM O4'  TYPE= OA32 CHARGE=-0.206 END
+  ATOM C3'  TYPE= CA3E CHARGE= 0.100 END
+  ATOM O3'  TYPE= OA34 CHARGE=-0.215 END
+  ATOM HAA  TYPE= HA37 CHARGE= 0.022 END
+  ATOM C2'  TYPE= CA33 CHARGE= 0.100 END
+  ATOM O2'  TYPE= OA3E CHARGE=-0.215 END
+  ATOM HO2'  TYPE= HA3W CHARGE= 0.022 END
+  ATOM C1'  TYPE= CA37 CHARGE= 0.187 END
+  ATOM N9   TYPE= NA3X CHARGE= 0.208 END
+  ATOM C8   TYPE= CA3P CHARGE=-0.068 END
+  ATOM N7   TYPE= NA3U CHARGE=-0.532 END
+  ATOM C5   TYPE= CA32 CHARGE= 0.108 END
+  ATOM C4   TYPE= CA3L CHARGE= 0.244 END
+  ATOM N3   TYPE= NA3G CHARGE=-0.546 END
+  ATOM C2   TYPE= CA3F CHARGE=-0.067 END
+  ATOM N1   TYPE= NA3N CHARGE=-0.546 END
+  ATOM C6   TYPE= CA34 CHARGE= 0.244 END
+  ATOM N6   TYPE= NA3M CHARGE= 0.031 END
+  ATOM HN61  TYPE= HA3Q CHARGE=-0.024 END
+  ATOM HN62  TYPE= HA35 CHARGE=-0.024 END
+
+  BOND O2G  PG  
+  BOND PG   O3G 
+  BOND PG   O1G 
+  BOND PG   O3B 
+  BOND O3B  PB  
+  BOND PB   O2B 
+  BOND PB   O1B 
+  BOND PB   O3A 
+  BOND O3A  PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5' 
+  BOND O5'  C5' 
+  BOND C5'  C4' 
+  BOND C4'  O4' 
+  BOND C4'  C3' 
+  BOND O4'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HAA 
+  BOND C2'  O2' 
+  BOND C2'  C1' 
+  BOND O2'  HO2' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N1  
+  BOND N1   C6  
+  BOND C6   N6  
+  BOND N6   HN61 
+  BOND N6   HN62 
+
+  ANGLE O2G  PG   O3G 
+  ANGLE O2G  PG   O1G 
+  ANGLE O2G  PG   O3B 
+  ANGLE O3G  PG   O1G 
+  ANGLE O3G  PG   O3B 
+  ANGLE O1G  PG   O3B 
+  ANGLE PG   O3B  PB  
+  ANGLE O3B  PB   O2B 
+  ANGLE O3B  PB   O1B 
+  ANGLE O3B  PB   O3A 
+  ANGLE O2B  PB   O1B 
+  ANGLE O2B  PB   O3A 
+  ANGLE O1B  PB   O3A 
+  ANGLE PB   O3A  PA  
+  ANGLE O3A  PA   O2A 
+  ANGLE O3A  PA   O1A 
+  ANGLE O3A  PA   O5' 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5' 
+  ANGLE O1A  PA   O5' 
+  ANGLE PA   O5'  C5' 
+  ANGLE O5'  C5'  C4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HAA 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C2'  O2'  HO2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE O4'  C1'  N9  
+  ANGLE C2'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N1  
+  ANGLE C2   N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   N6  
+  ANGLE N1   C6   N6  
+  ANGLE C6   N6   HN61 
+  ANGLE C6   N6   HN62 
+  ANGLE HN61  N6   HN62 
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C6   C5   N1   N6  
+  IMPROPER N6   C6   HN61  HN62 
+  IMPROPER PG   O2G  O3G  O1G 
+  IMPROPER PB   O3B  O2B  O1B 
+  IMPROPER PA   O3A  O1A  O2A 
+  IMPROPER C4'  C5'  C3'  O4' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C3'  C1'  O2' 
+  IMPROPER C1'  O4'  C2'  N9  
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL PB   O3B  PG   O2G 
+  DIHEDRAL PB   O3B  PG   O2G 
+  DIHEDRAL PG   O3B  PB   O3A 
+  DIHEDRAL PG   O3B  PB   O3A 
+  DIHEDRAL PA   O3A  PB   O3B 
+  DIHEDRAL PA   O3A  PB   O3B 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL PA   O5'  C5'  C4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C5'  C4'  O4'  C1' 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C4'  C3'  O3'  HAA 
+  DIHEDRAL C1'  C2'  C3'  C4' 
+  DIHEDRAL C3'  C2'  O2'  HO2' 
+  DIHEDRAL C3'  C2'  C1'  N9  
+  DIHEDRAL O4'  C1'  N9   C4  
+  DIHEDRAL C5   C6   N6   HN62 
+END
+
+
+! Adding topology definition for residue CIT
+
+MASS  OCIM  15.9994   ! equivalent to    OM
+MASS  CCIV  12.0110   ! equivalent to     C
+MASS  OCIX  15.9994   ! equivalent to    OM
+MASS  CCII  14.0270   ! equivalent to   CH2
+MASS  CCIU  12.0110   ! equivalent to   CH0
+MASS  CCIY  12.0110   ! equivalent to     C
+MASS  OCIC  15.9994   ! equivalent to    OM
+MASS  OCIT  15.9994   ! equivalent to    OM
+MASS  OCIG  15.9994   ! equivalent to    OA
+MASS  HCIT   1.0080   ! equivalent to    HO
+MASS  CCIE  14.0270   ! equivalent to   CH2
+MASS  CCIB  12.0110   ! equivalent to     C
+MASS  OCI9  15.9994   ! equivalent to    OM
+MASS  OCID  15.9994   ! equivalent to    OM
+
+RESIdue CIT  
+GROUP
+  ATOM O1   TYPE= OCIM CHARGE=-0.734 END
+  ATOM C1   TYPE= CCIV CHARGE= 0.384 END
+  ATOM O2   TYPE= OCIX CHARGE=-0.733 END
+  ATOM C2   TYPE= CCII CHARGE= 0.084 END
+  ATOM C3   TYPE= CCIU CHARGE= 0.182 END
+  ATOM C6   TYPE= CCIY CHARGE= 0.384 END
+  ATOM O6   TYPE= OCIC CHARGE=-0.733 END
+  ATOM O5   TYPE= OCIT CHARGE=-0.734 END
+  ATOM O7   TYPE= OCIG CHARGE=-0.169 END
+  ATOM HO7  TYPE= HCIT CHARGE= 0.067 END
+  ATOM C4   TYPE= CCIE CHARGE= 0.084 END
+  ATOM C5   TYPE= CCIB CHARGE= 0.384 END
+  ATOM O4   TYPE= OCI9 CHARGE=-0.733 END
+  ATOM O3   TYPE= OCID CHARGE=-0.733 END
+
+  BOND O1   C1  
+  BOND C1   O2  
+  BOND C1   C2  
+  BOND C2   C3  
+  BOND C3   C6  
+  BOND C3   O7  
+  BOND C3   C4  
+  BOND C6   O6  
+  BOND C6   O5  
+  BOND O7   HO7 
+  BOND C4   C5  
+  BOND C5   O4  
+  BOND C5   O3  
+
+  ANGLE O1   C1   O2  
+  ANGLE O1   C1   C2  
+  ANGLE O2   C1   C2  
+  ANGLE C1   C2   C3  
+  ANGLE C2   C3   C6  
+  ANGLE C2   C3   O7  
+  ANGLE C2   C3   C4  
+  ANGLE C6   C3   O7  
+  ANGLE C6   C3   C4  
+  ANGLE O7   C3   C4  
+  ANGLE C3   C6   O6  
+  ANGLE C3   C6   O5  
+  ANGLE O6   C6   O5  
+  ANGLE C3   O7   HO7 
+  ANGLE C3   C4   C5  
+  ANGLE C4   C5   O4  
+  ANGLE C4   C5   O3  
+  ANGLE O4   C5   O3  
+
+  IMPROPER C1   C2   O2   O1  
+  IMPROPER C6   C3   O5   O6  
+  IMPROPER C5   C4   O3   O4  
+  IMPROPER C3   C2   O7   C6  
+
+  DIHEDRAL C3   C2   C1   O1  
+  DIHEDRAL C1   C2   C3   C4  
+  DIHEDRAL C2   C3   C6   O5  
+  DIHEDRAL C2   C3   O7   HO7 
+  DIHEDRAL C5   C4   C3   C2  
+  DIHEDRAL C3   C4   C5   O3  
+END
+
+
+! Adding topology definition for residue FAD
+
+MASS  OF2N  15.9994   ! equivalent to     O
+MASS  CF2T  12.0110   ! equivalent to    CB
+MASS  NF2Y  14.0067   ! equivalent to  NR6*
+MASS  HF2U   1.0080   ! equivalent to     H
+MASS  CF24  12.0110   ! equivalent to    CB
+MASS  OF2G  15.9994   ! equivalent to     O
+MASS  NF2W  14.0067   ! equivalent to  NR6*
+MASS  HF2N   1.0080   ! equivalent to     H
+MASS  CF2V  12.0110   ! equivalent to    CB
+MASS  CF2L  12.0110   ! equivalent to    CB
+MASS  NF2R  14.0067   ! equivalent to  NR6*
+MASS  HF25   1.0080   ! equivalent to     H
+MASS  CF2E  12.0110   ! equivalent to    CB
+MASS  CF23  13.0190   ! equivalent to  CR61
+MASS  CF2M  12.0110   ! equivalent to    CB
+MASS  CF29  15.0350   ! equivalent to   CH3
+MASS  CF27  12.0110   ! equivalent to    CB
+MASS  CF2D  15.0350   ! equivalent to   CH3
+MASS  CF21  13.0190   ! equivalent to  CR61
+MASS  CF2G  12.0110   ! equivalent to    CB
+MASS  NF2G  14.0067   ! equivalent to  NR6*
+MASS  CF2W  14.0270   ! equivalent to   CH2
+MASS  CF2N  13.0190   ! equivalent to   CH1
+MASS  OF2M  15.9994   ! equivalent to    OA
+MASS  HF2I   1.0080   ! equivalent to    HO
+MASS  CF22  13.0190   ! equivalent to   CH1
+MASS  OF22  15.9994   ! equivalent to    OA
+MASS  HF2V   1.0080   ! equivalent to    HO
+MASS  CF2Y  13.0190   ! equivalent to   CH1
+MASS  OF25  15.9994   ! equivalent to    OA
+MASS  HF27   1.0080   ! equivalent to    HO
+MASS  CF26  14.0270   ! equivalent to   CH2
+MASS  OF2X  15.9994   ! equivalent to    OS
+MASS  PF2N  30.9738   ! equivalent to     P
+MASS  OF20  15.9994   ! equivalent to    OA
+MASS  OF21  15.9994   ! equivalent to    OM
+MASS  OF2A  15.9994   ! equivalent to    OS
+MASS  PF2S  30.9738   ! equivalent to     P
+MASS  OF2Y  15.9994   ! equivalent to    OA
+MASS  OF2Q  15.9994   ! equivalent to    OM
+MASS  OF2W  15.9994   ! equivalent to    OS
+MASS  CF2U  14.0270   ! equivalent to   CH2
+MASS  CF2K  13.0190   ! equivalent to   CS1
+MASS  OF2V  15.9994   ! equivalent to    OS
+MASS  CF2Q  13.0190   ! equivalent to   CH1
+MASS  OF2E  15.9994   ! equivalent to    OA
+MASS  HF2X   1.0080   ! equivalent to    HO
+MASS  CF2R  13.0190   ! equivalent to   CH1
+MASS  OF2C  15.9994   ! equivalent to    OA
+MASS  HF2F   1.0080   ! equivalent to    HO
+MASS  CF20  13.0190   ! equivalent to   CS1
+MASS  NF2O  14.0067   ! equivalent to  NR5*
+MASS  CF2B  13.0190   ! equivalent to  CR51
+MASS  NF2X  14.0067   ! equivalent to   NR5
+MASS  CF2S  12.0110   ! equivalent to    CB
+MASS  CF25  12.0110   ! equivalent to    CB
+MASS  NF2Z  14.0067   ! equivalent to   NR6
+MASS  CF2F  13.0190   ! equivalent to  CR61
+MASS  NF21  14.0067   ! equivalent to   NR6
+MASS  CF2A  12.0110   ! equivalent to    CB
+MASS  NF29  14.0067   ! equivalent to    NT
+MASS  HF2C   1.0080   ! equivalent to     H
+MASS  HF2K   1.0080   ! equivalent to     H
+
+RESIdue FAD  
+GROUP
+  ATOM O4   TYPE= OF2N CHARGE=-0.712 END
+  ATOM C4   TYPE= CF2T CHARGE= 0.260 END
+  ATOM N3   TYPE= NF2Y CHARGE= 0.026 END
+  ATOM HN3  TYPE= HF2U CHARGE=-0.008 END
+  ATOM C2   TYPE= CF24 CHARGE= 0.362 END
+  ATOM O2   TYPE= OF2G CHARGE=-0.712 END
+  ATOM N1   TYPE= NF2W CHARGE= 0.026 END
+  ATOM HAF  TYPE= HF2N CHARGE=-0.008 END
+  ATOM C10  TYPE= CF2V CHARGE= 0.260 END
+  ATOM C4X  TYPE= CF2L CHARGE= 0.124 END
+  ATOM N5   TYPE= NF2R CHARGE= 0.026 END
+  ATOM HAH  TYPE= HF25 CHARGE=-0.008 END
+  ATOM C5X  TYPE= CF2E CHARGE= 0.124 END
+  ATOM C6   TYPE= CF23 CHARGE=-0.051 END
+  ATOM C7   TYPE= CF2M CHARGE=-0.030 END
+  ATOM C7M  TYPE= CF29 CHARGE= 0.016 END
+  ATOM C8   TYPE= CF27 CHARGE=-0.030 END
+  ATOM C8M  TYPE= CF2D CHARGE= 0.016 END
+  ATOM C9   TYPE= CF21 CHARGE=-0.051 END
+  ATOM C9A  TYPE= CF2G CHARGE= 0.124 END
+  ATOM N10  TYPE= NF2G CHARGE= 0.026 END
+  ATOM C1'  TYPE= CF2W CHARGE= 0.053 END
+  ATOM C2'  TYPE= CF2N CHARGE= 0.116 END
+  ATOM O2'  TYPE= OF2M CHARGE=-0.199 END
+  ATOM HAC  TYPE= HF2I CHARGE= 0.038 END
+  ATOM C3'  TYPE= CF22 CHARGE= 0.116 END
+  ATOM O3'  TYPE= OF22 CHARGE=-0.199 END
+  ATOM HAD  TYPE= HF2V CHARGE= 0.038 END
+  ATOM C4'  TYPE= CF2Y CHARGE= 0.116 END
+  ATOM O4'  TYPE= OF25 CHARGE=-0.199 END
+  ATOM HAE  TYPE= HF27 CHARGE= 0.038 END
+  ATOM C5'  TYPE= CF26 CHARGE= 0.053 END
+  ATOM O5'  TYPE= OF2X CHARGE=-0.190 END
+  ATOM P    TYPE= PF2N CHARGE= 1.207 END
+  ATOM O2P  TYPE= OF20 CHARGE=-0.896 END
+  ATOM O1P  TYPE= OF21 CHARGE=-0.602 END
+  ATOM O3P  TYPE= OF2A CHARGE=-0.190 END
+  ATOM PA   TYPE= PF2S CHARGE= 1.207 END
+  ATOM O2A  TYPE= OF2Y CHARGE=-0.896 END
+  ATOM O1A  TYPE= OF2Q CHARGE=-0.602 END
+  ATOM O5B  TYPE= OF2W CHARGE=-0.190 END
+  ATOM C5B  TYPE= CF2U CHARGE= 0.053 END
+  ATOM C4B  TYPE= CF2K CHARGE= 0.203 END
+  ATOM O4B  TYPE= OF2V CHARGE=-0.189 END
+  ATOM C3B  TYPE= CF2Q CHARGE= 0.116 END
+  ATOM O3B  TYPE= OF2E CHARGE=-0.199 END
+  ATOM HAA  TYPE= HF2X CHARGE= 0.038 END
+  ATOM C2B  TYPE= CF2R CHARGE= 0.116 END
+  ATOM O2B  TYPE= OF2C CHARGE=-0.199 END
+  ATOM HO2A  TYPE= HF2F CHARGE= 0.038 END
+  ATOM C1B  TYPE= CF20 CHARGE= 0.203 END
+  ATOM N9A  TYPE= NF2O CHARGE= 0.224 END
+  ATOM C8A  TYPE= CF2B CHARGE=-0.051 END
+  ATOM N7A  TYPE= NF2X CHARGE=-0.516 END
+  ATOM C5A  TYPE= CF2S CHARGE= 0.124 END
+  ATOM C4A  TYPE= CF25 CHARGE= 0.260 END
+  ATOM N3A  TYPE= NF2Z CHARGE=-0.530 END
+  ATOM C2A  TYPE= CF2F CHARGE=-0.051 END
+  ATOM N1A  TYPE= NF21 CHARGE=-0.530 END
+  ATOM C6A  TYPE= CF2A CHARGE= 0.260 END
+  ATOM N6A  TYPE= NF29 CHARGE= 0.047 END
+  ATOM H61A  TYPE= HF2C CHARGE=-0.008 END
+  ATOM H62A  TYPE= HF2K CHARGE=-0.008 END
+
+  BOND O4   C4  
+  BOND C4   N3  
+  BOND C4   C4X 
+  BOND N3   HN3 
+  BOND N3   C2  
+  BOND C2   O2  
+  BOND C2   N1  
+  BOND N1   HAF 
+  BOND N1   C10 
+  BOND C10  C4X 
+  BOND C10  N10 
+  BOND C4X  N5  
+  BOND N5   HAH 
+  BOND N5   C5X 
+  BOND C5X  C6  
+  BOND C5X  C9A 
+  BOND C6   C7  
+  BOND C7   C7M 
+  BOND C7   C8  
+  BOND C8   C8M 
+  BOND C8   C9  
+  BOND C9   C9A 
+  BOND C9A  N10 
+  BOND N10  C1' 
+  BOND C1'  C2' 
+  BOND C2'  O2' 
+  BOND C2'  C3' 
+  BOND O2'  HAC 
+  BOND C3'  O3' 
+  BOND C3'  C4' 
+  BOND O3'  HAD 
+  BOND C4'  O4' 
+  BOND C4'  C5' 
+  BOND O4'  HAE 
+  BOND C5'  O5' 
+  BOND O5'  P   
+  BOND P    O2P 
+  BOND P    O1P 
+  BOND P    O3P 
+  BOND O3P  PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5B 
+  BOND O5B  C5B 
+  BOND C5B  C4B 
+  BOND C4B  O4B 
+  BOND C4B  C3B 
+  BOND O4B  C1B 
+  BOND C3B  O3B 
+  BOND C3B  C2B 
+  BOND O3B  HAA 
+  BOND C2B  O2B 
+  BOND C2B  C1B 
+  BOND O2B  HO2A 
+  BOND C1B  N9A 
+  BOND N9A  C8A 
+  BOND N9A  C4A 
+  BOND C8A  N7A 
+  BOND N7A  C5A 
+  BOND C5A  C4A 
+  BOND C5A  C6A 
+  BOND C4A  N3A 
+  BOND N3A  C2A 
+  BOND C2A  N1A 
+  BOND N1A  C6A 
+  BOND C6A  N6A 
+  BOND N6A  H61A 
+  BOND N6A  H62A 
+
+  ANGLE O4   C4   N3  
+  ANGLE O4   C4   C4X 
+  ANGLE N3   C4   C4X 
+  ANGLE C4   N3   HN3 
+  ANGLE C4   N3   C2  
+  ANGLE HN3  N3   C2  
+  ANGLE N3   C2   O2  
+  ANGLE N3   C2   N1  
+  ANGLE O2   C2   N1  
+  ANGLE C2   N1   HAF 
+  ANGLE C2   N1   C10 
+  ANGLE HAF  N1   C10 
+  ANGLE N1   C10  C4X 
+  ANGLE N1   C10  N10 
+  ANGLE C4X  C10  N10 
+  ANGLE C4   C4X  C10 
+  ANGLE C4   C4X  N5  
+  ANGLE C10  C4X  N5  
+  ANGLE C4X  N5   HAH 
+  ANGLE C4X  N5   C5X 
+  ANGLE HAH  N5   C5X 
+  ANGLE N5   C5X  C6  
+  ANGLE N5   C5X  C9A 
+  ANGLE C6   C5X  C9A 
+  ANGLE C5X  C6   C7  
+  ANGLE C6   C7   C7M 
+  ANGLE C6   C7   C8  
+  ANGLE C7M  C7   C8  
+  ANGLE C7   C8   C8M 
+  ANGLE C7   C8   C9  
+  ANGLE C8M  C8   C9  
+  ANGLE C8   C9   C9A 
+  ANGLE C5X  C9A  C9  
+  ANGLE C5X  C9A  N10 
+  ANGLE C9   C9A  N10 
+  ANGLE C10  N10  C9A 
+  ANGLE C10  N10  C1' 
+  ANGLE C9A  N10  C1' 
+  ANGLE N10  C1'  C2' 
+  ANGLE C1'  C2'  O2' 
+  ANGLE C1'  C2'  C3' 
+  ANGLE O2'  C2'  C3' 
+  ANGLE C2'  O2'  HAC 
+  ANGLE C2'  C3'  O3' 
+  ANGLE C2'  C3'  C4' 
+  ANGLE O3'  C3'  C4' 
+  ANGLE C3'  O3'  HAD 
+  ANGLE C3'  C4'  O4' 
+  ANGLE C3'  C4'  C5' 
+  ANGLE O4'  C4'  C5' 
+  ANGLE C4'  O4'  HAE 
+  ANGLE C4'  C5'  O5' 
+  ANGLE C5'  O5'  P   
+  ANGLE O5'  P    O2P 
+  ANGLE O5'  P    O1P 
+  ANGLE O5'  P    O3P 
+  ANGLE O2P  P    O1P 
+  ANGLE O2P  P    O3P 
+  ANGLE O1P  P    O3P 
+  ANGLE P    O3P  PA  
+  ANGLE O3P  PA   O2A 
+  ANGLE O3P  PA   O1A 
+  ANGLE O3P  PA   O5B 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5B 
+  ANGLE O1A  PA   O5B 
+  ANGLE PA   O5B  C5B 
+  ANGLE O5B  C5B  C4B 
+  ANGLE C5B  C4B  O4B 
+  ANGLE C5B  C4B  C3B 
+  ANGLE O4B  C4B  C3B 
+  ANGLE C4B  O4B  C1B 
+  ANGLE C4B  C3B  O3B 
+  ANGLE C4B  C3B  C2B 
+  ANGLE O3B  C3B  C2B 
+  ANGLE C3B  O3B  HAA 
+  ANGLE C3B  C2B  O2B 
+  ANGLE C3B  C2B  C1B 
+  ANGLE O2B  C2B  C1B 
+  ANGLE C2B  O2B  HO2A 
+  ANGLE O4B  C1B  C2B 
+  ANGLE O4B  C1B  N9A 
+  ANGLE C2B  C1B  N9A 
+  ANGLE C1B  N9A  C8A 
+  ANGLE C1B  N9A  C4A 
+  ANGLE C8A  N9A  C4A 
+  ANGLE N9A  C8A  N7A 
+  ANGLE C8A  N7A  C5A 
+  ANGLE N7A  C5A  C4A 
+  ANGLE N7A  C5A  C6A 
+  ANGLE C4A  C5A  C6A 
+  ANGLE N9A  C4A  C5A 
+  ANGLE N9A  C4A  N3A 
+  ANGLE C5A  C4A  N3A 
+  ANGLE C4A  N3A  C2A 
+  ANGLE N3A  C2A  N1A 
+  ANGLE C2A  N1A  C6A 
+  ANGLE C5A  C6A  N1A 
+  ANGLE C5A  C6A  N6A 
+  ANGLE N1A  C6A  N6A 
+  ANGLE C6A  N6A  H61A 
+  ANGLE C6A  N6A  H62A 
+  ANGLE H61A  N6A  H62A 
+
+  IMPROPER C4   C4X  N3   O4  
+  IMPROPER N3   C2   HN3  C4  
+  IMPROPER C2   N3   N1   O2  
+  IMPROPER N1   C10  HAF  C2  
+  IMPROPER C10  N1   N10  C4X 
+  IMPROPER C4X  N5   C10  C4  
+  IMPROPER N5   C5X  HAH  C4X 
+  IMPROPER C5X  N5   C9A  C6  
+  IMPROPER C7   C6   C8   C7M 
+  IMPROPER C8   C7   C9   C8M 
+  IMPROPER C9A  C5X  N10  C9  
+  IMPROPER N10  C10  C9A  C1' 
+  IMPROPER N9A  C1B  C8A  C4A 
+  IMPROPER C5A  C6A  C4A  N7A 
+  IMPROPER C4A  N3A  C5A  N9A 
+  IMPROPER C6A  C5A  N1A  N6A 
+  IMPROPER N6A  C6A  H61A  H62A 
+  IMPROPER C2'  C1'  O2'  C3' 
+  IMPROPER C3'  C2'  O3'  C4' 
+  IMPROPER C4'  C3'  O4'  C5' 
+  IMPROPER P    O5'  O2P  O1P 
+  IMPROPER PA   O3P  O1A  O2A 
+  IMPROPER C4B  C5B  C3B  O4B 
+  IMPROPER C3B  C4B  C2B  O3B 
+  IMPROPER C2B  C3B  C1B  O2B 
+  IMPROPER C1B  O4B  C2B  N9A 
+  IMPROPER N9A  C8A  N7A  C5A 
+  IMPROPER C8A  N7A  C5A  C4A 
+  IMPROPER N7A  C5A  C4A  N9A 
+  IMPROPER C5A  C4A  N9A  C8A 
+  IMPROPER C4A  N9A  C8A  N7A 
+  IMPROPER C5X  C6   C7   C8  
+  IMPROPER C6   C7   C8   C9  
+  IMPROPER C7   C8   C9   C9A 
+  IMPROPER C8   C9   C9A  C5X 
+  IMPROPER C9   C9A  C5X  C6  
+  IMPROPER C9A  C5X  C6   C7  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C10 
+  IMPROPER C2   N1   C10  C4X 
+  IMPROPER N1   C10  C4X  C4  
+  IMPROPER C10  C4X  C4   N3  
+  IMPROPER C4X  C4   N3   C2  
+  IMPROPER C5A  C4A  N3A  C2A 
+  IMPROPER C4A  N3A  C2A  N1A 
+  IMPROPER N3A  C2A  N1A  C6A 
+  IMPROPER C2A  N1A  C6A  C5A 
+  IMPROPER N1A  C6A  C5A  C4A 
+  IMPROPER C6A  C5A  C4A  N3A 
+
+  DIHEDRAL C1'  N10  C10  N1  
+  DIHEDRAL C5X  N5   C4X  C4  
+  DIHEDRAL C4X  N5   C5X  C9A 
+  DIHEDRAL C1'  N10  C9A  C5X 
+  DIHEDRAL C10  N10  C1'  C2' 
+  DIHEDRAL N10  C1'  C2'  C3' 
+  DIHEDRAL C1'  C2'  O2'  HAC 
+  DIHEDRAL C4'  C3'  C2'  C1' 
+  DIHEDRAL C2'  C3'  O3'  HAD 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL C3'  C4'  O4'  HAE 
+  DIHEDRAL O5'  C5'  C4'  C3' 
+  DIHEDRAL P    O5'  C5'  C4' 
+  DIHEDRAL C5'  O5'  P    O3P 
+  DIHEDRAL C5'  O5'  P    O3P 
+  DIHEDRAL PA   O3P  P    O5' 
+  DIHEDRAL PA   O3P  P    O5' 
+  DIHEDRAL P    O3P  PA   O5B 
+  DIHEDRAL P    O3P  PA   O5B 
+  DIHEDRAL C5B  O5B  PA   O3P 
+  DIHEDRAL C5B  O5B  PA   O3P 
+  DIHEDRAL PA   O5B  C5B  C4B 
+  DIHEDRAL C3B  C4B  C5B  O5B 
+  DIHEDRAL C5B  C4B  O4B  C1B 
+  DIHEDRAL C5B  C4B  C3B  C2B 
+  DIHEDRAL N9A  C1B  O4B  C4B 
+  DIHEDRAL C4B  C3B  O3B  HAA 
+  DIHEDRAL C1B  C2B  C3B  C4B 
+  DIHEDRAL C3B  C2B  O2B  HO2A 
+  DIHEDRAL C3B  C2B  C1B  N9A 
+  DIHEDRAL O4B  C1B  N9A  C4A 
+  DIHEDRAL C5A  C6A  N6A  H62A 
+END
+
+
+! Adding topology definition for residue FLC
+
+MASS  OCTT  15.9994   ! equivalent to    OM
+MASS  CCT5  12.0110   ! equivalent to     C
+MASS  OCT7  15.9994   ! equivalent to    OM
+MASS  CCTK  14.0270   ! equivalent to   CH2
+MASS  CCT2  12.0110   ! equivalent to   CH0
+MASS  CCTO  12.0110   ! equivalent to     C
+MASS  OCTX  15.9994   ! equivalent to    OM
+MASS  OCT9  15.9994   ! equivalent to    OM
+MASS  OCT6  15.9994   ! equivalent to    OA
+MASS  HCTU   1.0080   ! equivalent to    HO
+MASS  CCTA  14.0270   ! equivalent to   CH2
+MASS  CCTH  12.0110   ! equivalent to     C
+MASS  OCTR  15.9994   ! equivalent to    OM
+MASS  OCT8  15.9994   ! equivalent to    OM
+
+RESIdue FLC  
+GROUP
+  ATOM OA1  TYPE= OCTT CHARGE=-0.734 END
+  ATOM CAC  TYPE= CCT5 CHARGE= 0.384 END
+  ATOM OA2  TYPE= OCT7 CHARGE=-0.733 END
+  ATOM CA   TYPE= CCTK CHARGE= 0.084 END
+  ATOM CB   TYPE= CCT2 CHARGE= 0.182 END
+  ATOM CBC  TYPE= CCTO CHARGE= 0.384 END
+  ATOM OB2  TYPE= OCTX CHARGE=-0.733 END
+  ATOM OB1  TYPE= OCT9 CHARGE=-0.734 END
+  ATOM OHB  TYPE= OCT6 CHARGE=-0.169 END
+  ATOM HAA  TYPE= HCTU CHARGE= 0.067 END
+  ATOM CG   TYPE= CCTA CHARGE= 0.084 END
+  ATOM CGC  TYPE= CCTH CHARGE= 0.384 END
+  ATOM OG2  TYPE= OCTR CHARGE=-0.733 END
+  ATOM OG1  TYPE= OCT8 CHARGE=-0.733 END
+
+  BOND OA1  CAC 
+  BOND CAC  OA2 
+  BOND CAC  CA  
+  BOND CA   CB  
+  BOND CB   CBC 
+  BOND CB   OHB 
+  BOND CB   CG  
+  BOND CBC  OB2 
+  BOND CBC  OB1 
+  BOND OHB  HAA 
+  BOND CG   CGC 
+  BOND CGC  OG2 
+  BOND CGC  OG1 
+
+  ANGLE OA1  CAC  OA2 
+  ANGLE OA1  CAC  CA  
+  ANGLE OA2  CAC  CA  
+  ANGLE CAC  CA   CB  
+  ANGLE CA   CB   CBC 
+  ANGLE CA   CB   OHB 
+  ANGLE CA   CB   CG  
+  ANGLE CBC  CB   OHB 
+  ANGLE CBC  CB   CG  
+  ANGLE OHB  CB   CG  
+  ANGLE CB   CBC  OB2 
+  ANGLE CB   CBC  OB1 
+  ANGLE OB2  CBC  OB1 
+  ANGLE CB   OHB  HAA 
+  ANGLE CB   CG   CGC 
+  ANGLE CG   CGC  OG2 
+  ANGLE CG   CGC  OG1 
+  ANGLE OG2  CGC  OG1 
+
+  IMPROPER CAC  CA   OA2  OA1 
+  IMPROPER CBC  CB   OB1  OB2 
+  IMPROPER CGC  CG   OG1  OG2 
+  IMPROPER CB   CA   CBC  OHB 
+
+  DIHEDRAL CB   CA   CAC  OA1 
+  DIHEDRAL CAC  CA   CB   CG  
+  DIHEDRAL CA   CB   CBC  OB1 
+  DIHEDRAL CA   CB   OHB  HAA 
+  DIHEDRAL CGC  CG   CB   CA  
+  DIHEDRAL CB   CG   CGC  OG1 
+END
+
+
+! Adding topology definition for residue GDP
+
+MASS  OG29  15.9994   ! equivalent to    OA
+MASS  PG23  30.9738   ! equivalent to     P
+MASS  OG2Y  15.9994   ! equivalent to    OA
+MASS  OG26  15.9994   ! equivalent to    OM
+MASS  OG2J  15.9994   ! equivalent to    OS
+MASS  PG2T  30.9738   ! equivalent to     P
+MASS  OG2O  15.9994   ! equivalent to    OA
+MASS  OG2V  15.9994   ! equivalent to    OM
+MASS  OG25  15.9994   ! equivalent to    OS
+MASS  CG26  14.0270   ! equivalent to   CH2
+MASS  CG2B  13.0190   ! equivalent to   CS1
+MASS  OG2C  15.9994   ! equivalent to    OS
+MASS  CG2G  13.0190   ! equivalent to   CH1
+MASS  OG2H  15.9994   ! equivalent to    OA
+MASS  HG2V   1.0080   ! equivalent to    HO
+MASS  CG2R  13.0190   ! equivalent to   CH1
+MASS  OG2F  15.9994   ! equivalent to    OA
+MASS  HG25   1.0080   ! equivalent to    HO
+MASS  CG21  13.0190   ! equivalent to   CS1
+MASS  NG2W  14.0067   ! equivalent to  NR5*
+MASS  CG2P  13.0190   ! equivalent to  CR51
+MASS  NG2Q  14.0067   ! equivalent to   NR5
+MASS  CG2Z  12.0110   ! equivalent to    CB
+MASS  CG2V  12.0110   ! equivalent to    CB
+MASS  NG2G  14.0067   ! equivalent to   NR6
+MASS  CG2O  12.0110   ! equivalent to    CB
+MASS  NG2J  14.0067   ! equivalent to    NT
+MASS  HG2P   1.0080   ! equivalent to     H
+MASS  HG2U   1.0080   ! equivalent to     H
+MASS  NG2K  14.0067   ! equivalent to  NR6*
+MASS  HG2B   1.0080   ! equivalent to     H
+MASS  CG27  12.0110   ! equivalent to    CB
+MASS  OG2E  15.9994   ! equivalent to     O
+
+RESIdue GDP  
+GROUP
+  ATOM O2B  TYPE= OG29 CHARGE=-1.071 END
+  ATOM PB   TYPE= PG23 CHARGE= 1.198 END
+  ATOM O3B  TYPE= OG2Y CHARGE=-1.071 END
+  ATOM O1B  TYPE= OG26 CHARGE=-0.778 END
+  ATOM O3A  TYPE= OG2J CHARGE=-0.199 END
+  ATOM PA   TYPE= PG2T CHARGE= 1.198 END
+  ATOM O2A  TYPE= OG2O CHARGE=-0.904 END
+  ATOM O1A  TYPE= OG2V CHARGE=-0.611 END
+  ATOM O5'  TYPE= OG25 CHARGE=-0.199 END
+  ATOM C5'  TYPE= CG26 CHARGE= 0.044 END
+  ATOM C4'  TYPE= CG2B CHARGE= 0.194 END
+  ATOM O4'  TYPE= OG2C CHARGE=-0.199 END
+  ATOM C3'  TYPE= CG2G CHARGE= 0.107 END
+  ATOM O3'  TYPE= OG2H CHARGE=-0.208 END
+  ATOM HAA  TYPE= HG2V CHARGE= 0.029 END
+  ATOM C2'  TYPE= CG2R CHARGE= 0.107 END
+  ATOM O2'  TYPE= OG2F CHARGE=-0.208 END
+  ATOM HO2'  TYPE= HG25 CHARGE= 0.029 END
+  ATOM C1'  TYPE= CG21 CHARGE= 0.194 END
+  ATOM N9   TYPE= NG2W CHARGE= 0.215 END
+  ATOM C8   TYPE= CG2P CHARGE=-0.060 END
+  ATOM N7   TYPE= NG2Q CHARGE=-0.524 END
+  ATOM C5   TYPE= CG2Z CHARGE= 0.115 END
+  ATOM C4   TYPE= CG2V CHARGE= 0.250 END
+  ATOM N3   TYPE= NG2G CHARGE=-0.538 END
+  ATOM C2   TYPE= CG2O CHARGE= 0.353 END
+  ATOM N2   TYPE= NG2J CHARGE= 0.038 END
+  ATOM HN22  TYPE= HG2P CHARGE=-0.016 END
+  ATOM HN21  TYPE= HG2U CHARGE=-0.016 END
+  ATOM N1   TYPE= NG2K CHARGE= 0.017 END
+  ATOM HN1  TYPE= HG2B CHARGE=-0.016 END
+  ATOM C6   TYPE= CG27 CHARGE= 0.251 END
+  ATOM O6   TYPE= OG2E CHARGE=-0.721 END
+
+  BOND O2B  PB  
+  BOND PB   O3B 
+  BOND PB   O1B 
+  BOND PB   O3A 
+  BOND O3A  PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5' 
+  BOND O5'  C5' 
+  BOND C5'  C4' 
+  BOND C4'  O4' 
+  BOND C4'  C3' 
+  BOND O4'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HAA 
+  BOND C2'  O2' 
+  BOND C2'  C1' 
+  BOND O2'  HO2' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N2  
+  BOND C2   N1  
+  BOND N2   HN22 
+  BOND N2   HN21 
+  BOND N1   HN1 
+  BOND N1   C6  
+  BOND C6   O6  
+
+  ANGLE O2B  PB   O3B 
+  ANGLE O2B  PB   O1B 
+  ANGLE O2B  PB   O3A 
+  ANGLE O3B  PB   O1B 
+  ANGLE O3B  PB   O3A 
+  ANGLE O1B  PB   O3A 
+  ANGLE PB   O3A  PA  
+  ANGLE O3A  PA   O2A 
+  ANGLE O3A  PA   O1A 
+  ANGLE O3A  PA   O5' 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5' 
+  ANGLE O1A  PA   O5' 
+  ANGLE PA   O5'  C5' 
+  ANGLE O5'  C5'  C4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HAA 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C2'  O2'  HO2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE O4'  C1'  N9  
+  ANGLE C2'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N2  
+  ANGLE N3   C2   N1  
+  ANGLE N2   C2   N1  
+  ANGLE C2   N2   HN22 
+  ANGLE C2   N2   HN21 
+  ANGLE HN22  N2   HN21 
+  ANGLE C2   N1   HN1 
+  ANGLE C2   N1   C6  
+  ANGLE HN1  N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   O6  
+  ANGLE N1   C6   O6  
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C2   N3   N1   N2  
+  IMPROPER N2   C2   HN22  HN21 
+  IMPROPER N1   C6   HN1  C2  
+  IMPROPER C6   C5   N1   O6  
+  IMPROPER PB   O2B  O1B  O3B 
+  IMPROPER PA   O3A  O2A  O1A 
+  IMPROPER C4'  C5'  C3'  O4' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C3'  C1'  O2' 
+  IMPROPER C1'  O4'  C2'  N9  
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL PA   O3A  PB   O2B 
+  DIHEDRAL PA   O3A  PB   O2B 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL PA   O5'  C5'  C4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C5'  C4'  O4'  C1' 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C4'  C3'  O3'  HAA 
+  DIHEDRAL C1'  C2'  C3'  C4' 
+  DIHEDRAL C3'  C2'  O2'  HO2' 
+  DIHEDRAL C3'  C2'  C1'  N9  
+  DIHEDRAL O4'  C1'  N9   C4  
+  DIHEDRAL N3   C2   N2   HN21 
+END
+
+
+! Adding topology definition for residue GMP
+
+MASS  OG1N  15.9994   ! equivalent to     O
+MASS  CG17  12.0110   ! equivalent to    CB
+MASS  NG1T  14.0067   ! equivalent to  NR6*
+MASS  HG16   1.0080   ! equivalent to     H
+MASS  CG1O  12.0110   ! equivalent to    CB
+MASS  NG14  14.0067   ! equivalent to    NT
+MASS  HG12   1.0080   ! equivalent to     H
+MASS  HG18   1.0080   ! equivalent to     H
+MASS  NG1K  14.0067   ! equivalent to   NR6
+MASS  CG14  12.0110   ! equivalent to    CB
+MASS  CG1S  12.0110   ! equivalent to    CB
+MASS  NG19  14.0067   ! equivalent to   NR5
+MASS  CG1V  13.0190   ! equivalent to  CR51
+MASS  NG15  14.0067   ! equivalent to  NR5*
+MASS  CG1J  13.0190   ! equivalent to   CS1
+MASS  OG1V  15.9994   ! equivalent to    OS
+MASS  CG1A  13.0190   ! equivalent to   CS1
+MASS  CG1R  14.0270   ! equivalent to   CH2
+MASS  OG1P  15.9994   ! equivalent to    OA
+MASS  HG1N   1.0080   ! equivalent to    HO
+MASS  CG16  13.0190   ! equivalent to   CH1
+MASS  OG1R  15.9994   ! equivalent to    OA
+MASS  HG1M   1.0080   ! equivalent to    HO
+MASS  CG1Q  13.0190   ! equivalent to   CH1
+MASS  OG1O  15.9994   ! equivalent to    OA
+MASS  HG1Z   1.0080   ! equivalent to    HO
+
+RESIdue GMP  
+GROUP
+  ATOM O6   TYPE= OG1N CHARGE=-0.692 END
+  ATOM C6   TYPE= CG17 CHARGE= 0.279 END
+  ATOM N1   TYPE= NG1T CHARGE= 0.046 END
+  ATOM HN1  TYPE= HG16 CHARGE= 0.012 END
+  ATOM C2   TYPE= CG1O CHARGE= 0.382 END
+  ATOM N2   TYPE= NG14 CHARGE= 0.067 END
+  ATOM HN22  TYPE= HG12 CHARGE= 0.012 END
+  ATOM HN21  TYPE= HG18 CHARGE= 0.012 END
+  ATOM N3   TYPE= NG1K CHARGE=-0.510 END
+  ATOM C4   TYPE= CG14 CHARGE= 0.279 END
+  ATOM C5   TYPE= CG1S CHARGE= 0.143 END
+  ATOM N7   TYPE= NG19 CHARGE=-0.496 END
+  ATOM C8   TYPE= CG1V CHARGE=-0.031 END
+  ATOM N9   TYPE= NG15 CHARGE= 0.243 END
+  ATOM C1'  TYPE= CG1J CHARGE= 0.223 END
+  ATOM O4'  TYPE= OG1V CHARGE=-0.171 END
+  ATOM C4'  TYPE= CG1A CHARGE= 0.223 END
+  ATOM C5'  TYPE= CG1R CHARGE= 0.073 END
+  ATOM O5'  TYPE= OG1P CHARGE=-0.180 END
+  ATOM HO5'  TYPE= HG1N CHARGE= 0.058 END
+  ATOM C3'  TYPE= CG16 CHARGE= 0.136 END
+  ATOM O3'  TYPE= OG1R CHARGE=-0.180 END
+  ATOM HO3'  TYPE= HG1M CHARGE= 0.058 END
+  ATOM C2'  TYPE= CG1Q CHARGE= 0.136 END
+  ATOM O2'  TYPE= OG1O CHARGE=-0.180 END
+  ATOM HO2'  TYPE= HG1Z CHARGE= 0.058 END
+
+  BOND O6   C6  
+  BOND C6   N1  
+  BOND C6   C5  
+  BOND N1   HN1 
+  BOND N1   C2  
+  BOND C2   N2  
+  BOND C2   N3  
+  BOND N2   HN22 
+  BOND N2   HN21 
+  BOND N3   C4  
+  BOND C4   C5  
+  BOND C4   N9  
+  BOND C5   N7  
+  BOND N7   C8  
+  BOND C8   N9  
+  BOND N9   C1' 
+  BOND C1'  O4' 
+  BOND C1'  C2' 
+  BOND O4'  C4' 
+  BOND C4'  C5' 
+  BOND C4'  C3' 
+  BOND C5'  O5' 
+  BOND O5'  HO5' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HO3' 
+  BOND C2'  O2' 
+  BOND O2'  HO2' 
+
+  ANGLE O6   C6   N1  
+  ANGLE O6   C6   C5  
+  ANGLE N1   C6   C5  
+  ANGLE C6   N1   HN1 
+  ANGLE C6   N1   C2  
+  ANGLE HN1  N1   C2  
+  ANGLE N1   C2   N2  
+  ANGLE N1   C2   N3  
+  ANGLE N2   C2   N3  
+  ANGLE C2   N2   HN22 
+  ANGLE C2   N2   HN21 
+  ANGLE HN22  N2   HN21 
+  ANGLE C2   N3   C4  
+  ANGLE N3   C4   C5  
+  ANGLE N3   C4   N9  
+  ANGLE C5   C4   N9  
+  ANGLE C6   C5   C4  
+  ANGLE C6   C5   N7  
+  ANGLE C4   C5   N7  
+  ANGLE C5   N7   C8  
+  ANGLE N7   C8   N9  
+  ANGLE C4   N9   C8  
+  ANGLE C4   N9   C1' 
+  ANGLE C8   N9   C1' 
+  ANGLE N9   C1'  O4' 
+  ANGLE N9   C1'  C2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE C1'  O4'  C4' 
+  ANGLE O4'  C4'  C5' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE C4'  C5'  O5' 
+  ANGLE C5'  O5'  HO5' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HO3' 
+  ANGLE C1'  C2'  C3' 
+  ANGLE C1'  C2'  O2' 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C2'  O2'  HO2' 
+
+  IMPROPER C6   C5   N1   O6  
+  IMPROPER N1   C2   HN1  C6  
+  IMPROPER C2   N1   N3   N2  
+  IMPROPER N2   C2   HN22  HN21 
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER N9   C4   C8   C1' 
+  IMPROPER C1'  N9   O4'  C2' 
+  IMPROPER C4'  O4'  C5'  C3' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C1'  O2'  C3' 
+  IMPROPER C4   C5   N7   C8  
+  IMPROPER C5   N7   C8   N9  
+  IMPROPER N7   C8   N9   C4  
+  IMPROPER C8   N9   C4   C5  
+  IMPROPER N9   C4   C5   N7  
+  IMPROPER C6   N1   C2   N3  
+  IMPROPER N1   C2   N3   C4  
+  IMPROPER C2   N3   C4   C5  
+  IMPROPER N3   C4   C5   C6  
+  IMPROPER C4   C5   C6   N1  
+  IMPROPER C5   C6   N1   C2  
+
+  DIHEDRAL N1   C2   N2   HN21 
+  DIHEDRAL C2'  C1'  N9   C4  
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL N9   C1'  C2'  O2' 
+  DIHEDRAL C3'  C4'  O4'  C1' 
+  DIHEDRAL O4'  C4'  C5'  O5' 
+  DIHEDRAL O4'  C4'  C3'  C2' 
+  DIHEDRAL C4'  C5'  O5'  HO5' 
+  DIHEDRAL C4'  C3'  O3'  HO3' 
+  DIHEDRAL O2'  C2'  C3'  C4' 
+  DIHEDRAL C1'  C2'  O2'  HO2' 
+END
+
+
+! Adding topology definition for residue GTP
+
+MASS  OG31  15.9994   ! equivalent to    OA
+MASS  PG3E  30.9738   ! equivalent to     P
+MASS  OG3D  15.9994   ! equivalent to    OA
+MASS  OG38  15.9994   ! equivalent to    OM
+MASS  OG33  15.9994   ! equivalent to    OS
+MASS  PG3T  30.9738   ! equivalent to     P
+MASS  OG3O  15.9994   ! equivalent to    OA
+MASS  OG3S  15.9994   ! equivalent to    OM
+MASS  OG3E  15.9994   ! equivalent to    OS
+MASS  PG3C  30.9738   ! equivalent to     P
+MASS  OG3V  15.9994   ! equivalent to    OA
+MASS  OG3W  15.9994   ! equivalent to    OM
+MASS  OG3M  15.9994   ! equivalent to    OS
+MASS  CG34  14.0270   ! equivalent to   CH2
+MASS  CG37  13.0190   ! equivalent to   CS1
+MASS  OG3J  15.9994   ! equivalent to    OS
+MASS  CG3H  13.0190   ! equivalent to   CH1
+MASS  OG3X  15.9994   ! equivalent to    OA
+MASS  HG3F   1.0080   ! equivalent to    HO
+MASS  CG31  13.0190   ! equivalent to   CH1
+MASS  OG3Y  15.9994   ! equivalent to    OA
+MASS  HG3L   1.0080   ! equivalent to    HO
+MASS  CG3J  13.0190   ! equivalent to   CS1
+MASS  NG31  14.0067   ! equivalent to  NR5*
+MASS  CG3U  13.0190   ! equivalent to  CR51
+MASS  NG3W  14.0067   ! equivalent to   NR5
+MASS  CG3V  12.0110   ! equivalent to    CB
+MASS  CG3E  12.0110   ! equivalent to    CB
+MASS  NG3C  14.0067   ! equivalent to   NR6
+MASS  CG3W  12.0110   ! equivalent to    CB
+MASS  NG3J  14.0067   ! equivalent to    NT
+MASS  HG35   1.0080   ! equivalent to     H
+MASS  HG3H   1.0080   ! equivalent to     H
+MASS  NG3D  14.0067   ! equivalent to  NR6*
+MASS  HG3Q   1.0080   ! equivalent to     H
+MASS  CG3R  12.0110   ! equivalent to    CB
+MASS  OG3F  15.9994   ! equivalent to     O
+
+RESIdue GTP  
+GROUP
+  ATOM O2G  TYPE= OG31 CHARGE=-1.084 END
+  ATOM PG   TYPE= PG3E CHARGE= 1.185 END
+  ATOM O3G  TYPE= OG3D CHARGE=-1.084 END
+  ATOM O1G  TYPE= OG38 CHARGE=-0.791 END
+  ATOM O3B  TYPE= OG33 CHARGE=-0.212 END
+  ATOM PB   TYPE= PG3T CHARGE= 1.185 END
+  ATOM O2B  TYPE= OG3O CHARGE=-0.918 END
+  ATOM O1B  TYPE= OG3S CHARGE=-0.624 END
+  ATOM O3A  TYPE= OG3E CHARGE=-0.212 END
+  ATOM PA   TYPE= PG3C CHARGE= 1.185 END
+  ATOM O2A  TYPE= OG3V CHARGE=-0.918 END
+  ATOM O1A  TYPE= OG3W CHARGE=-0.624 END
+  ATOM O5'  TYPE= OG3M CHARGE=-0.212 END
+  ATOM C5'  TYPE= CG34 CHARGE= 0.031 END
+  ATOM C4'  TYPE= CG37 CHARGE= 0.181 END
+  ATOM O4'  TYPE= OG3J CHARGE=-0.212 END
+  ATOM C3'  TYPE= CG3H CHARGE= 0.094 END
+  ATOM O3'  TYPE= OG3X CHARGE=-0.221 END
+  ATOM HAA  TYPE= HG3F CHARGE= 0.016 END
+  ATOM C2'  TYPE= CG31 CHARGE= 0.094 END
+  ATOM O2'  TYPE= OG3Y CHARGE=-0.221 END
+  ATOM HO2'  TYPE= HG3L CHARGE= 0.016 END
+  ATOM C1'  TYPE= CG3J CHARGE= 0.181 END
+  ATOM N9   TYPE= NG31 CHARGE= 0.202 END
+  ATOM C8   TYPE= CG3U CHARGE=-0.073 END
+  ATOM N7   TYPE= NG3W CHARGE=-0.538 END
+  ATOM C5   TYPE= CG3V CHARGE= 0.102 END
+  ATOM C4   TYPE= CG3E CHARGE= 0.238 END
+  ATOM N3   TYPE= NG3C CHARGE=-0.552 END
+  ATOM C2   TYPE= CG3W CHARGE= 0.340 END
+  ATOM N2   TYPE= NG3J CHARGE= 0.025 END
+  ATOM HN22  TYPE= HG35 CHARGE=-0.029 END
+  ATOM HN21  TYPE= HG3H CHARGE=-0.029 END
+  ATOM N1   TYPE= NG3D CHARGE= 0.004 END
+  ATOM HN1  TYPE= HG3Q CHARGE=-0.029 END
+  ATOM C6   TYPE= CG3R CHARGE= 0.238 END
+  ATOM O6   TYPE= OG3F CHARGE=-0.734 END
+
+  BOND O2G  PG  
+  BOND PG   O3G 
+  BOND PG   O1G 
+  BOND PG   O3B 
+  BOND O3B  PB  
+  BOND PB   O2B 
+  BOND PB   O1B 
+  BOND PB   O3A 
+  BOND O3A  PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5' 
+  BOND O5'  C5' 
+  BOND C5'  C4' 
+  BOND C4'  O4' 
+  BOND C4'  C3' 
+  BOND O4'  C1' 
+  BOND C3'  O3' 
+  BOND C3'  C2' 
+  BOND O3'  HAA 
+  BOND C2'  O2' 
+  BOND C2'  C1' 
+  BOND O2'  HO2' 
+  BOND C1'  N9  
+  BOND N9   C8  
+  BOND N9   C4  
+  BOND C8   N7  
+  BOND N7   C5  
+  BOND C5   C4  
+  BOND C5   C6  
+  BOND C4   N3  
+  BOND N3   C2  
+  BOND C2   N2  
+  BOND C2   N1  
+  BOND N2   HN22 
+  BOND N2   HN21 
+  BOND N1   HN1 
+  BOND N1   C6  
+  BOND C6   O6  
+
+  ANGLE O2G  PG   O3G 
+  ANGLE O2G  PG   O1G 
+  ANGLE O2G  PG   O3B 
+  ANGLE O3G  PG   O1G 
+  ANGLE O3G  PG   O3B 
+  ANGLE O1G  PG   O3B 
+  ANGLE PG   O3B  PB  
+  ANGLE O3B  PB   O2B 
+  ANGLE O3B  PB   O1B 
+  ANGLE O3B  PB   O3A 
+  ANGLE O2B  PB   O1B 
+  ANGLE O2B  PB   O3A 
+  ANGLE O1B  PB   O3A 
+  ANGLE PB   O3A  PA  
+  ANGLE O3A  PA   O2A 
+  ANGLE O3A  PA   O1A 
+  ANGLE O3A  PA   O5' 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5' 
+  ANGLE O1A  PA   O5' 
+  ANGLE PA   O5'  C5' 
+  ANGLE O5'  C5'  C4' 
+  ANGLE C5'  C4'  O4' 
+  ANGLE C5'  C4'  C3' 
+  ANGLE O4'  C4'  C3' 
+  ANGLE C4'  O4'  C1' 
+  ANGLE C4'  C3'  O3' 
+  ANGLE C4'  C3'  C2' 
+  ANGLE O3'  C3'  C2' 
+  ANGLE C3'  O3'  HAA 
+  ANGLE C3'  C2'  O2' 
+  ANGLE C3'  C2'  C1' 
+  ANGLE O2'  C2'  C1' 
+  ANGLE C2'  O2'  HO2' 
+  ANGLE O4'  C1'  C2' 
+  ANGLE O4'  C1'  N9  
+  ANGLE C2'  C1'  N9  
+  ANGLE C1'  N9   C8  
+  ANGLE C1'  N9   C4  
+  ANGLE C8   N9   C4  
+  ANGLE N9   C8   N7  
+  ANGLE C8   N7   C5  
+  ANGLE N7   C5   C4  
+  ANGLE N7   C5   C6  
+  ANGLE C4   C5   C6  
+  ANGLE N9   C4   C5  
+  ANGLE N9   C4   N3  
+  ANGLE C5   C4   N3  
+  ANGLE C4   N3   C2  
+  ANGLE N3   C2   N2  
+  ANGLE N3   C2   N1  
+  ANGLE N2   C2   N1  
+  ANGLE C2   N2   HN22 
+  ANGLE C2   N2   HN21 
+  ANGLE HN22  N2   HN21 
+  ANGLE C2   N1   HN1 
+  ANGLE C2   N1   C6  
+  ANGLE HN1  N1   C6  
+  ANGLE C5   C6   N1  
+  ANGLE C5   C6   O6  
+  ANGLE N1   C6   O6  
+
+  IMPROPER N9   C1'  C8   C4  
+  IMPROPER C5   C6   C4   N7  
+  IMPROPER C4   N3   C5   N9  
+  IMPROPER C2   N3   N1   N2  
+  IMPROPER N2   C2   HN22  HN21 
+  IMPROPER N1   C6   HN1  C2  
+  IMPROPER C6   C5   N1   O6  
+  IMPROPER PG   O2G  O1G  O3G 
+  IMPROPER PB   O3B  O2B  O1B 
+  IMPROPER PA   O3A  O2A  O1A 
+  IMPROPER C4'  C5'  C3'  O4' 
+  IMPROPER C3'  C4'  C2'  O3' 
+  IMPROPER C2'  C3'  C1'  O2' 
+  IMPROPER C1'  O4'  C2'  N9  
+  IMPROPER N9   C8   N7   C5  
+  IMPROPER C8   N7   C5   C4  
+  IMPROPER N7   C5   C4   N9  
+  IMPROPER C5   C4   N9   C8  
+  IMPROPER C4   N9   C8   N7  
+  IMPROPER C5   C4   N3   C2  
+  IMPROPER C4   N3   C2   N1  
+  IMPROPER N3   C2   N1   C6  
+  IMPROPER C2   N1   C6   C5  
+  IMPROPER N1   C6   C5   C4  
+  IMPROPER C6   C5   C4   N3  
+
+  DIHEDRAL PB   O3B  PG   O2G 
+  DIHEDRAL PB   O3B  PG   O2G 
+  DIHEDRAL PG   O3B  PB   O3A 
+  DIHEDRAL PG   O3B  PB   O3A 
+  DIHEDRAL PA   O3A  PB   O3B 
+  DIHEDRAL PA   O3A  PB   O3B 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL PB   O3A  PA   O5' 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL C5'  O5'  PA   O3A 
+  DIHEDRAL PA   O5'  C5'  C4' 
+  DIHEDRAL C3'  C4'  C5'  O5' 
+  DIHEDRAL C5'  C4'  O4'  C1' 
+  DIHEDRAL C5'  C4'  C3'  C2' 
+  DIHEDRAL N9   C1'  O4'  C4' 
+  DIHEDRAL C4'  C3'  O3'  HAA 
+  DIHEDRAL C1'  C2'  C3'  C4' 
+  DIHEDRAL C3'  C2'  O2'  HO2' 
+  DIHEDRAL C3'  C2'  C1'  N9  
+  DIHEDRAL O4'  C1'  N9   C4  
+  DIHEDRAL N3   C2   N2   HN21 
+END
+
+
+! Adding topology definition for residue NAD
+
+MASS  NN2Q  14.0067   ! equivalent to    NT
+MASS  HN27   1.0080   ! equivalent to     H
+MASS  HN24   1.0080   ! equivalent to     H
+MASS  CN28  12.0110   ! equivalent to     C
+MASS  ON2B  15.9994   ! equivalent to     O
+MASS  CN2N  12.0110   ! equivalent to    CB
+MASS  CN24  13.0190   ! equivalent to  CR61
+MASS  CN29  13.0190   ! equivalent to  CR61
+MASS  CN2P  13.0190   ! equivalent to  CR61
+MASS  CN2G  13.0190   ! equivalent to  CR61
+MASS  NN20  14.0067   ! equivalent to  NR6*
+MASS  CN2I  13.0190   ! equivalent to   CS1
+MASS  ON2D  15.9994   ! equivalent to    OS
+MASS  CN22  13.0190   ! equivalent to   CH1
+MASS  ON27  15.9994   ! equivalent to    OA
+MASS  HN2M   1.0080   ! equivalent to    HO
+MASS  CN2A  13.0190   ! equivalent to   CH1
+MASS  ON2N  15.9994   ! equivalent to    OA
+MASS  HN2Q   1.0080   ! equivalent to    HO
+MASS  CN2O  13.0190   ! equivalent to   CS1
+MASS  CN27  14.0270   ! equivalent to   CH2
+MASS  ON2L  15.9994   ! equivalent to    OS
+MASS  PN2D  30.9738   ! equivalent to     P
+MASS  ON2U  15.9994   ! equivalent to    OM
+MASS  ON2F  15.9994   ! equivalent to    OM
+MASS  ON2R  15.9994   ! equivalent to    OS
+MASS  PN21  30.9738   ! equivalent to     P
+MASS  ON26  15.9994   ! equivalent to    OA
+MASS  ON2V  15.9994   ! equivalent to    OM
+MASS  ON24  15.9994   ! equivalent to    OS
+MASS  CN25  14.0270   ! equivalent to   CH2
+MASS  CN2L  13.0190   ! equivalent to   CS1
+MASS  ON2H  15.9994   ! equivalent to    OS
+MASS  CN2U  13.0190   ! equivalent to   CH1
+MASS  ON29  15.9994   ! equivalent to    OA
+MASS  HN2B   1.0080   ! equivalent to    HO
+MASS  CN2C  13.0190   ! equivalent to   CH1
+MASS  ON22  15.9994   ! equivalent to    OA
+MASS  HN2I   1.0080   ! equivalent to    HO
+MASS  CN2E  13.0190   ! equivalent to   CS1
+MASS  NN2T  14.0067   ! equivalent to  NR5*
+MASS  CN2W  13.0190   ! equivalent to  CR51
+MASS  NN25  14.0067   ! equivalent to   NR5
+MASS  CN2S  12.0110   ! equivalent to    CB
+MASS  CN2Q  12.0110   ! equivalent to    CB
+MASS  NN2H  14.0067   ! equivalent to   NR6
+MASS  CN2F  13.0190   ! equivalent to  CR61
+MASS  NN2I  14.0067   ! equivalent to   NR6
+MASS  CN2R  12.0110   ! equivalent to    CB
+MASS  NN24  14.0067   ! equivalent to    NT
+MASS  HN2K   1.0080   ! equivalent to     H
+MASS  HN26   1.0080   ! equivalent to     H
+
+RESIdue NAD  
+GROUP
+  ATOM N7N  TYPE= NN2Q CHARGE= 0.058 END
+  ATOM H72N  TYPE= HN27 CHARGE= 0.003 END
+  ATOM H71N  TYPE= HN24 CHARGE= 0.003 END
+  ATOM C7N  TYPE= CN28 CHARGE= 0.365 END
+  ATOM O7N  TYPE= ON2B CHARGE=-0.701 END
+  ATOM C3N  TYPE= CN2N CHARGE=-0.019 END
+  ATOM C2N  TYPE= CN24 CHARGE=-0.040 END
+  ATOM C4N  TYPE= CN29 CHARGE=-0.040 END
+  ATOM C5N  TYPE= CN2P CHARGE=-0.040 END
+  ATOM C6N  TYPE= CN2G CHARGE=-0.040 END
+  ATOM N1N  TYPE= NN20 CHARGE= 0.288 END
+  ATOM C1D  TYPE= CN2I CHARGE= 0.214 END
+  ATOM O4D  TYPE= ON2D CHARGE=-0.180 END
+  ATOM C2D  TYPE= CN22 CHARGE= 0.127 END
+  ATOM O2D  TYPE= ON27 CHARGE=-0.188 END
+  ATOM HO2N  TYPE= HN2M CHARGE= 0.049 END
+  ATOM C3D  TYPE= CN2A CHARGE= 0.127 END
+  ATOM O3D  TYPE= ON2N CHARGE=-0.188 END
+  ATOM HAC  TYPE= HN2Q CHARGE= 0.049 END
+  ATOM C4D  TYPE= CN2O CHARGE= 0.214 END
+  ATOM C5D  TYPE= CN27 CHARGE= 0.064 END
+  ATOM O5D  TYPE= ON2L CHARGE=-0.180 END
+  ATOM PN   TYPE= PN2D CHARGE= 1.218 END
+  ATOM O1N  TYPE= ON2U CHARGE=-0.592 END
+  ATOM O2N  TYPE= ON2F CHARGE=-0.592 END
+  ATOM O3   TYPE= ON2R CHARGE=-0.180 END
+  ATOM PA   TYPE= PN21 CHARGE= 1.218 END
+  ATOM O2A  TYPE= ON26 CHARGE=-0.884 END
+  ATOM O1A  TYPE= ON2V CHARGE=-0.592 END
+  ATOM O5B  TYPE= ON24 CHARGE=-0.180 END
+  ATOM C5B  TYPE= CN25 CHARGE= 0.064 END
+  ATOM C4B  TYPE= CN2L CHARGE= 0.214 END
+  ATOM O4B  TYPE= ON2H CHARGE=-0.180 END
+  ATOM C3B  TYPE= CN2U CHARGE= 0.127 END
+  ATOM O3B  TYPE= ON29 CHARGE=-0.188 END
+  ATOM HAA  TYPE= HN2B CHARGE= 0.049 END
+  ATOM C2B  TYPE= CN2C CHARGE= 0.128 END
+  ATOM O2B  TYPE= ON22 CHARGE=-0.188 END
+  ATOM HO2A  TYPE= HN2I CHARGE= 0.049 END
+  ATOM C1B  TYPE= CN2E CHARGE= 0.214 END
+  ATOM N9A  TYPE= NN2T CHARGE= 0.235 END
+  ATOM C8A  TYPE= CN2W CHARGE=-0.040 END
+  ATOM N7A  TYPE= NN25 CHARGE=-0.505 END
+  ATOM C5A  TYPE= CN2S CHARGE= 0.134 END
+  ATOM C4A  TYPE= CN2Q CHARGE= 0.270 END
+  ATOM N3A  TYPE= NN2H CHARGE=-0.519 END
+  ATOM C2A  TYPE= CN2F CHARGE=-0.040 END
+  ATOM N1A  TYPE= NN2I CHARGE=-0.519 END
+  ATOM C6A  TYPE= CN2R CHARGE= 0.270 END
+  ATOM N6A  TYPE= NN24 CHARGE= 0.058 END
+  ATOM H62A  TYPE= HN2K CHARGE= 0.003 END
+  ATOM H61A  TYPE= HN26 CHARGE= 0.003 END
+
+  BOND N7N  H72N 
+  BOND N7N  H71N 
+  BOND N7N  C7N 
+  BOND C7N  O7N 
+  BOND C7N  C3N 
+  BOND C3N  C2N 
+  BOND C3N  C4N 
+  BOND C2N  N1N 
+  BOND C4N  C5N 
+  BOND C5N  C6N 
+  BOND C6N  N1N 
+  BOND N1N  C1D 
+  BOND C1D  O4D 
+  BOND C1D  C2D 
+  BOND O4D  C4D 
+  BOND C2D  O2D 
+  BOND C2D  C3D 
+  BOND O2D  HO2N 
+  BOND C3D  O3D 
+  BOND C3D  C4D 
+  BOND O3D  HAC 
+  BOND C4D  C5D 
+  BOND C5D  O5D 
+  BOND O5D  PN  
+  BOND PN   O1N 
+  BOND PN   O2N 
+  BOND PN   O3  
+  BOND O3   PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5B 
+  BOND O5B  C5B 
+  BOND C5B  C4B 
+  BOND C4B  O4B 
+  BOND C4B  C3B 
+  BOND O4B  C1B 
+  BOND C3B  O3B 
+  BOND C3B  C2B 
+  BOND O3B  HAA 
+  BOND C2B  O2B 
+  BOND C2B  C1B 
+  BOND O2B  HO2A 
+  BOND C1B  N9A 
+  BOND N9A  C8A 
+  BOND N9A  C4A 
+  BOND C8A  N7A 
+  BOND N7A  C5A 
+  BOND C5A  C4A 
+  BOND C5A  C6A 
+  BOND C4A  N3A 
+  BOND N3A  C2A 
+  BOND C2A  N1A 
+  BOND N1A  C6A 
+  BOND C6A  N6A 
+  BOND N6A  H62A 
+  BOND N6A  H61A 
+
+  ANGLE H72N  N7N  H71N 
+  ANGLE H72N  N7N  C7N 
+  ANGLE H71N  N7N  C7N 
+  ANGLE N7N  C7N  O7N 
+  ANGLE N7N  C7N  C3N 
+  ANGLE O7N  C7N  C3N 
+  ANGLE C7N  C3N  C2N 
+  ANGLE C7N  C3N  C4N 
+  ANGLE C2N  C3N  C4N 
+  ANGLE C3N  C2N  N1N 
+  ANGLE C3N  C4N  C5N 
+  ANGLE C4N  C5N  C6N 
+  ANGLE C5N  C6N  N1N 
+  ANGLE C2N  N1N  C6N 
+  ANGLE C2N  N1N  C1D 
+  ANGLE C6N  N1N  C1D 
+  ANGLE N1N  C1D  O4D 
+  ANGLE N1N  C1D  C2D 
+  ANGLE O4D  C1D  C2D 
+  ANGLE C1D  O4D  C4D 
+  ANGLE C1D  C2D  O2D 
+  ANGLE C1D  C2D  C3D 
+  ANGLE O2D  C2D  C3D 
+  ANGLE C2D  O2D  HO2N 
+  ANGLE C2D  C3D  O3D 
+  ANGLE C2D  C3D  C4D 
+  ANGLE O3D  C3D  C4D 
+  ANGLE C3D  O3D  HAC 
+  ANGLE O4D  C4D  C3D 
+  ANGLE O4D  C4D  C5D 
+  ANGLE C3D  C4D  C5D 
+  ANGLE C4D  C5D  O5D 
+  ANGLE C5D  O5D  PN  
+  ANGLE O5D  PN   O1N 
+  ANGLE O5D  PN   O2N 
+  ANGLE O5D  PN   O3  
+  ANGLE O1N  PN   O2N 
+  ANGLE O1N  PN   O3  
+  ANGLE O2N  PN   O3  
+  ANGLE PN   O3   PA  
+  ANGLE O3   PA   O2A 
+  ANGLE O3   PA   O1A 
+  ANGLE O3   PA   O5B 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5B 
+  ANGLE O1A  PA   O5B 
+  ANGLE PA   O5B  C5B 
+  ANGLE O5B  C5B  C4B 
+  ANGLE C5B  C4B  O4B 
+  ANGLE C5B  C4B  C3B 
+  ANGLE O4B  C4B  C3B 
+  ANGLE C4B  O4B  C1B 
+  ANGLE C4B  C3B  O3B 
+  ANGLE C4B  C3B  C2B 
+  ANGLE O3B  C3B  C2B 
+  ANGLE C3B  O3B  HAA 
+  ANGLE C3B  C2B  O2B 
+  ANGLE C3B  C2B  C1B 
+  ANGLE O2B  C2B  C1B 
+  ANGLE C2B  O2B  HO2A 
+  ANGLE O4B  C1B  C2B 
+  ANGLE O4B  C1B  N9A 
+  ANGLE C2B  C1B  N9A 
+  ANGLE C1B  N9A  C8A 
+  ANGLE C1B  N9A  C4A 
+  ANGLE C8A  N9A  C4A 
+  ANGLE N9A  C8A  N7A 
+  ANGLE C8A  N7A  C5A 
+  ANGLE N7A  C5A  C4A 
+  ANGLE N7A  C5A  C6A 
+  ANGLE C4A  C5A  C6A 
+  ANGLE N9A  C4A  C5A 
+  ANGLE N9A  C4A  N3A 
+  ANGLE C5A  C4A  N3A 
+  ANGLE C4A  N3A  C2A 
+  ANGLE N3A  C2A  N1A 
+  ANGLE C2A  N1A  C6A 
+  ANGLE C5A  C6A  N1A 
+  ANGLE C5A  C6A  N6A 
+  ANGLE N1A  C6A  N6A 
+  ANGLE C6A  N6A  H62A 
+  ANGLE C6A  N6A  H61A 
+  ANGLE H62A  N6A  H61A 
+
+  IMPROPER N7N  H72N  H71N  C7N 
+  IMPROPER C7N  N7N  C3N  O7N 
+  IMPROPER C3N  C4N  C2N  C7N 
+  IMPROPER N1N  C1D  C6N  C2N 
+  IMPROPER N9A  C1B  C8A  C4A 
+  IMPROPER C5A  C6A  C4A  N7A 
+  IMPROPER C4A  N3A  C5A  N9A 
+  IMPROPER C6A  C5A  N1A  N6A 
+  IMPROPER N6A  C6A  H62A  H61A 
+  IMPROPER C1D  N1N  O4D  C2D 
+  IMPROPER C2D  C1D  O2D  C3D 
+  IMPROPER C3D  C2D  O3D  C4D 
+  IMPROPER C4D  O4D  C5D  C3D 
+  IMPROPER PN   O5D  O2N  O1N 
+  IMPROPER PA   O3   O2A  O1A 
+  IMPROPER C4B  C5B  C3B  O4B 
+  IMPROPER C3B  C4B  C2B  O3B 
+  IMPROPER C2B  C3B  C1B  O2B 
+  IMPROPER C1B  O4B  C2B  N9A 
+  IMPROPER N9A  C8A  N7A  C5A 
+  IMPROPER C8A  N7A  C5A  C4A 
+  IMPROPER N7A  C5A  C4A  N9A 
+  IMPROPER C5A  C4A  N9A  C8A 
+  IMPROPER C4A  N9A  C8A  N7A 
+  IMPROPER C3N  C2N  N1N  C6N 
+  IMPROPER C2N  N1N  C6N  C5N 
+  IMPROPER N1N  C6N  C5N  C4N 
+  IMPROPER C6N  C5N  C4N  C3N 
+  IMPROPER C5N  C4N  C3N  C2N 
+  IMPROPER C4N  C3N  C2N  N1N 
+  IMPROPER C5A  C4A  N3A  C2A 
+  IMPROPER C4A  N3A  C2A  N1A 
+  IMPROPER N3A  C2A  N1A  C6A 
+  IMPROPER C2A  N1A  C6A  C5A 
+  IMPROPER N1A  C6A  C5A  C4A 
+  IMPROPER C6A  C5A  C4A  N3A 
+
+  DIHEDRAL C3N  C7N  N7N  H72N 
+  DIHEDRAL C4N  C3N  C7N  N7N 
+  DIHEDRAL C2N  N1N  C1D  C2D 
+  DIHEDRAL N1N  C1D  O4D  C4D 
+  DIHEDRAL N1N  C1D  C2D  C3D 
+  DIHEDRAL C5D  C4D  O4D  C1D 
+  DIHEDRAL C1D  C2D  O2D  HO2N 
+  DIHEDRAL C4D  C3D  C2D  C1D 
+  DIHEDRAL C2D  C3D  O3D  HAC 
+  DIHEDRAL C2D  C3D  C4D  C5D 
+  DIHEDRAL O4D  C4D  C5D  O5D 
+  DIHEDRAL PN   O5D  C5D  C4D 
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL PA   O5B  C5B  C4B 
+  DIHEDRAL C3B  C4B  C5B  O5B 
+  DIHEDRAL C5B  C4B  O4B  C1B 
+  DIHEDRAL C5B  C4B  C3B  C2B 
+  DIHEDRAL N9A  C1B  O4B  C4B 
+  DIHEDRAL C4B  C3B  O3B  HAA 
+  DIHEDRAL C1B  C2B  C3B  C4B 
+  DIHEDRAL C3B  C2B  O2B  HO2A 
+  DIHEDRAL C3B  C2B  C1B  N9A 
+  DIHEDRAL O4B  C1B  N9A  C4A 
+  DIHEDRAL C5A  C6A  N6A  H61A 
+END
+
+
+! Adding topology definition for residue NAP
+
+MASS  NN36  14.0067   ! equivalent to    NT
+MASS  HN3X   1.0080   ! equivalent to     H
+MASS  HN3C   1.0080   ! equivalent to     H
+MASS  CN37  12.0110   ! equivalent to     C
+MASS  ON34  15.9994   ! equivalent to     O
+MASS  CN3Y  12.0110   ! equivalent to    CB
+MASS  CN35  13.0190   ! equivalent to  CR61
+MASS  CN3X  13.0190   ! equivalent to  CR61
+MASS  CN3S  13.0190   ! equivalent to  CR61
+MASS  CN3M  13.0190   ! equivalent to  CR61
+MASS  NN3L  14.0067   ! equivalent to  NR6*
+MASS  CN39  13.0190   ! equivalent to   CS1
+MASS  ON3U  15.9994   ! equivalent to    OS
+MASS  CN34  13.0190   ! equivalent to   CH1
+MASS  ON3N  15.9994   ! equivalent to    OA
+MASS  HN3S   1.0080   ! equivalent to    HO
+MASS  CN3W  13.0190   ! equivalent to   CH1
+MASS  ON3C  15.9994   ! equivalent to    OA
+MASS  HN34   1.0080   ! equivalent to    HO
+MASS  CN3T  13.0190   ! equivalent to   CS1
+MASS  CN3G  14.0270   ! equivalent to   CH2
+MASS  ON30  15.9994   ! equivalent to    OS
+MASS  PN3X  30.9738   ! equivalent to     P
+MASS  ON35  15.9994   ! equivalent to    OM
+MASS  ON3B  15.9994   ! equivalent to    OM
+MASS  ON33  15.9994   ! equivalent to    OS
+MASS  PN3P  30.9738   ! equivalent to     P
+MASS  ON3O  15.9994   ! equivalent to    OA
+MASS  ON3K  15.9994   ! equivalent to    OM
+MASS  ON3Y  15.9994   ! equivalent to    OS
+MASS  CN3R  14.0270   ! equivalent to   CH2
+MASS  CN3L  13.0190   ! equivalent to   CS1
+MASS  ON3Z  15.9994   ! equivalent to    OS
+MASS  CN3Z  13.0190   ! equivalent to   CH1
+MASS  ON38  15.9994   ! equivalent to    OA
+MASS  HN3F   1.0080   ! equivalent to    HO
+MASS  CN32  13.0190   ! equivalent to   CH1
+MASS  ON3A  15.9994   ! equivalent to    OS
+MASS  PN3Q  30.9738   ! equivalent to     P
+MASS  ON3M  15.9994   ! equivalent to    OA
+MASS  ON39  15.9994   ! equivalent to    OA
+MASS  ON3W  15.9994   ! equivalent to    OM
+MASS  CN3U  13.0190   ! equivalent to   CS1
+MASS  NN3H  14.0067   ! equivalent to  NR5*
+MASS  CN31  13.0190   ! equivalent to  CR51
+MASS  NN3G  14.0067   ! equivalent to   NR5
+MASS  CN3V  12.0110   ! equivalent to    CB
+MASS  CN3P  12.0110   ! equivalent to    CB
+MASS  NN3M  14.0067   ! equivalent to   NR6
+MASS  CN3D  13.0190   ! equivalent to  CR61
+MASS  NN34  14.0067   ! equivalent to   NR6
+MASS  CN3B  12.0110   ! equivalent to    CB
+MASS  NN3I  14.0067   ! equivalent to    NT
+MASS  HN31   1.0080   ! equivalent to     H
+MASS  HN3W   1.0080   ! equivalent to     H
+
+RESIdue NAP  
+GROUP
+  ATOM N7N  TYPE= NN36 CHARGE= 0.052 END
+  ATOM H72N  TYPE= HN3X CHARGE=-0.002 END
+  ATOM H71N  TYPE= HN3C CHARGE=-0.002 END
+  ATOM C7N  TYPE= CN37 CHARGE= 0.358 END
+  ATOM O7N  TYPE= ON34 CHARGE=-0.707 END
+  ATOM C3N  TYPE= CN3Y CHARGE=-0.025 END
+  ATOM C2N  TYPE= CN35 CHARGE=-0.046 END
+  ATOM C4N  TYPE= CN3X CHARGE=-0.046 END
+  ATOM C5N  TYPE= CN3S CHARGE=-0.046 END
+  ATOM C6N  TYPE= CN3M CHARGE=-0.046 END
+  ATOM N1N  TYPE= NN3L CHARGE= 0.282 END
+  ATOM C1D  TYPE= CN39 CHARGE= 0.208 END
+  ATOM O4D  TYPE= ON3U CHARGE=-0.185 END
+  ATOM C2D  TYPE= CN34 CHARGE= 0.121 END
+  ATOM O2D  TYPE= ON3N CHARGE=-0.194 END
+  ATOM HO2N  TYPE= HN3S CHARGE= 0.043 END
+  ATOM C3D  TYPE= CN3W CHARGE= 0.121 END
+  ATOM O3D  TYPE= ON3C CHARGE=-0.194 END
+  ATOM HAB  TYPE= HN34 CHARGE= 0.043 END
+  ATOM C4D  TYPE= CN3T CHARGE= 0.208 END
+  ATOM C5D  TYPE= CN3G CHARGE= 0.058 END
+  ATOM O5D  TYPE= ON30 CHARGE=-0.185 END
+  ATOM PN   TYPE= PN3X CHARGE= 1.212 END
+  ATOM O1N  TYPE= ON35 CHARGE=-0.597 END
+  ATOM O2N  TYPE= ON3B CHARGE=-0.597 END
+  ATOM O3   TYPE= ON33 CHARGE=-0.185 END
+  ATOM PA   TYPE= PN3P CHARGE= 1.212 END
+  ATOM O2A  TYPE= ON3O CHARGE=-0.891 END
+  ATOM O1A  TYPE= ON3K CHARGE=-0.597 END
+  ATOM O5B  TYPE= ON3Y CHARGE=-0.185 END
+  ATOM C5B  TYPE= CN3R CHARGE= 0.058 END
+  ATOM C4B  TYPE= CN3L CHARGE= 0.208 END
+  ATOM O4B  TYPE= ON3Z CHARGE=-0.185 END
+  ATOM C3B  TYPE= CN3Z CHARGE= 0.121 END
+  ATOM O3B  TYPE= ON38 CHARGE=-0.194 END
+  ATOM HO3A  TYPE= HN3F CHARGE= 0.043 END
+  ATOM C2B  TYPE= CN32 CHARGE= 0.121 END
+  ATOM O2B  TYPE= ON3A CHARGE=-0.185 END
+  ATOM P2B  TYPE= PN3Q CHARGE= 1.211 END
+  ATOM O2X  TYPE= ON3M CHARGE=-1.057 END
+  ATOM O3X  TYPE= ON39 CHARGE=-1.057 END
+  ATOM O1X  TYPE= ON3W CHARGE=-0.764 END
+  ATOM C1B  TYPE= CN3U CHARGE= 0.208 END
+  ATOM N9A  TYPE= NN3H CHARGE= 0.229 END
+  ATOM C8A  TYPE= CN31 CHARGE=-0.046 END
+  ATOM N7A  TYPE= NN3G CHARGE=-0.510 END
+  ATOM C5A  TYPE= CN3V CHARGE= 0.129 END
+  ATOM C4A  TYPE= CN3P CHARGE= 0.265 END
+  ATOM N3A  TYPE= NN3M CHARGE=-0.525 END
+  ATOM C2A  TYPE= CN3D CHARGE=-0.046 END
+  ATOM N1A  TYPE= NN34 CHARGE=-0.525 END
+  ATOM C6A  TYPE= CN3B CHARGE= 0.265 END
+  ATOM N6A  TYPE= NN3I CHARGE= 0.052 END
+  ATOM H62A  TYPE= HN31 CHARGE=-0.002 END
+  ATOM H61A  TYPE= HN3W CHARGE=-0.002 END
+
+  BOND N7N  H72N 
+  BOND N7N  H71N 
+  BOND N7N  C7N 
+  BOND C7N  O7N 
+  BOND C7N  C3N 
+  BOND C3N  C2N 
+  BOND C3N  C4N 
+  BOND C2N  N1N 
+  BOND C4N  C5N 
+  BOND C5N  C6N 
+  BOND C6N  N1N 
+  BOND N1N  C1D 
+  BOND C1D  O4D 
+  BOND C1D  C2D 
+  BOND O4D  C4D 
+  BOND C2D  O2D 
+  BOND C2D  C3D 
+  BOND O2D  HO2N 
+  BOND C3D  O3D 
+  BOND C3D  C4D 
+  BOND O3D  HAB 
+  BOND C4D  C5D 
+  BOND C5D  O5D 
+  BOND O5D  PN  
+  BOND PN   O1N 
+  BOND PN   O2N 
+  BOND PN   O3  
+  BOND O3   PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5B 
+  BOND O5B  C5B 
+  BOND C5B  C4B 
+  BOND C4B  O4B 
+  BOND C4B  C3B 
+  BOND O4B  C1B 
+  BOND C3B  O3B 
+  BOND C3B  C2B 
+  BOND O3B  HO3A 
+  BOND C2B  O2B 
+  BOND C2B  C1B 
+  BOND O2B  P2B 
+  BOND P2B  O2X 
+  BOND P2B  O3X 
+  BOND P2B  O1X 
+  BOND C1B  N9A 
+  BOND N9A  C8A 
+  BOND N9A  C4A 
+  BOND C8A  N7A 
+  BOND N7A  C5A 
+  BOND C5A  C4A 
+  BOND C5A  C6A 
+  BOND C4A  N3A 
+  BOND N3A  C2A 
+  BOND C2A  N1A 
+  BOND N1A  C6A 
+  BOND C6A  N6A 
+  BOND N6A  H62A 
+  BOND N6A  H61A 
+
+  ANGLE H72N  N7N  H71N 
+  ANGLE H72N  N7N  C7N 
+  ANGLE H71N  N7N  C7N 
+  ANGLE N7N  C7N  O7N 
+  ANGLE N7N  C7N  C3N 
+  ANGLE O7N  C7N  C3N 
+  ANGLE C7N  C3N  C2N 
+  ANGLE C7N  C3N  C4N 
+  ANGLE C2N  C3N  C4N 
+  ANGLE C3N  C2N  N1N 
+  ANGLE C3N  C4N  C5N 
+  ANGLE C4N  C5N  C6N 
+  ANGLE C5N  C6N  N1N 
+  ANGLE C2N  N1N  C6N 
+  ANGLE C2N  N1N  C1D 
+  ANGLE C6N  N1N  C1D 
+  ANGLE N1N  C1D  O4D 
+  ANGLE N1N  C1D  C2D 
+  ANGLE O4D  C1D  C2D 
+  ANGLE C1D  O4D  C4D 
+  ANGLE C1D  C2D  O2D 
+  ANGLE C1D  C2D  C3D 
+  ANGLE O2D  C2D  C3D 
+  ANGLE C2D  O2D  HO2N 
+  ANGLE C2D  C3D  O3D 
+  ANGLE C2D  C3D  C4D 
+  ANGLE O3D  C3D  C4D 
+  ANGLE C3D  O3D  HAB 
+  ANGLE O4D  C4D  C3D 
+  ANGLE O4D  C4D  C5D 
+  ANGLE C3D  C4D  C5D 
+  ANGLE C4D  C5D  O5D 
+  ANGLE C5D  O5D  PN  
+  ANGLE O5D  PN   O1N 
+  ANGLE O5D  PN   O2N 
+  ANGLE O5D  PN   O3  
+  ANGLE O1N  PN   O2N 
+  ANGLE O1N  PN   O3  
+  ANGLE O2N  PN   O3  
+  ANGLE PN   O3   PA  
+  ANGLE O3   PA   O2A 
+  ANGLE O3   PA   O1A 
+  ANGLE O3   PA   O5B 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5B 
+  ANGLE O1A  PA   O5B 
+  ANGLE PA   O5B  C5B 
+  ANGLE O5B  C5B  C4B 
+  ANGLE C5B  C4B  O4B 
+  ANGLE C5B  C4B  C3B 
+  ANGLE O4B  C4B  C3B 
+  ANGLE C4B  O4B  C1B 
+  ANGLE C4B  C3B  O3B 
+  ANGLE C4B  C3B  C2B 
+  ANGLE O3B  C3B  C2B 
+  ANGLE C3B  O3B  HO3A 
+  ANGLE C3B  C2B  O2B 
+  ANGLE C3B  C2B  C1B 
+  ANGLE O2B  C2B  C1B 
+  ANGLE C2B  O2B  P2B 
+  ANGLE O2B  P2B  O2X 
+  ANGLE O2B  P2B  O3X 
+  ANGLE O2B  P2B  O1X 
+  ANGLE O2X  P2B  O3X 
+  ANGLE O2X  P2B  O1X 
+  ANGLE O3X  P2B  O1X 
+  ANGLE O4B  C1B  C2B 
+  ANGLE O4B  C1B  N9A 
+  ANGLE C2B  C1B  N9A 
+  ANGLE C1B  N9A  C8A 
+  ANGLE C1B  N9A  C4A 
+  ANGLE C8A  N9A  C4A 
+  ANGLE N9A  C8A  N7A 
+  ANGLE C8A  N7A  C5A 
+  ANGLE N7A  C5A  C4A 
+  ANGLE N7A  C5A  C6A 
+  ANGLE C4A  C5A  C6A 
+  ANGLE N9A  C4A  C5A 
+  ANGLE N9A  C4A  N3A 
+  ANGLE C5A  C4A  N3A 
+  ANGLE C4A  N3A  C2A 
+  ANGLE N3A  C2A  N1A 
+  ANGLE C2A  N1A  C6A 
+  ANGLE C5A  C6A  N1A 
+  ANGLE C5A  C6A  N6A 
+  ANGLE N1A  C6A  N6A 
+  ANGLE C6A  N6A  H62A 
+  ANGLE C6A  N6A  H61A 
+  ANGLE H62A  N6A  H61A 
+
+  IMPROPER N7N  H72N  H71N  C7N 
+  IMPROPER C7N  N7N  C3N  O7N 
+  IMPROPER C3N  C4N  C2N  C7N 
+  IMPROPER N1N  C1D  C6N  C2N 
+  IMPROPER N9A  C1B  C8A  C4A 
+  IMPROPER C5A  C6A  C4A  N7A 
+  IMPROPER C4A  N3A  C5A  N9A 
+  IMPROPER C6A  C5A  N1A  N6A 
+  IMPROPER N6A  C6A  H62A  H61A 
+  IMPROPER C1D  N1N  O4D  C2D 
+  IMPROPER C2D  C1D  O2D  C3D 
+  IMPROPER C3D  C2D  O3D  C4D 
+  IMPROPER C4D  O4D  C5D  C3D 
+  IMPROPER PN   O5D  O2N  O1N 
+  IMPROPER PA   O3   O1A  O2A 
+  IMPROPER C4B  C5B  C3B  O4B 
+  IMPROPER C3B  C4B  C2B  O3B 
+  IMPROPER C2B  C3B  C1B  O2B 
+  IMPROPER P2B  O2B  O3X  O2X 
+  IMPROPER C1B  O4B  C2B  N9A 
+  IMPROPER N9A  C8A  N7A  C5A 
+  IMPROPER C8A  N7A  C5A  C4A 
+  IMPROPER N7A  C5A  C4A  N9A 
+  IMPROPER C5A  C4A  N9A  C8A 
+  IMPROPER C4A  N9A  C8A  N7A 
+  IMPROPER C3N  C2N  N1N  C6N 
+  IMPROPER C2N  N1N  C6N  C5N 
+  IMPROPER N1N  C6N  C5N  C4N 
+  IMPROPER C6N  C5N  C4N  C3N 
+  IMPROPER C5N  C4N  C3N  C2N 
+  IMPROPER C4N  C3N  C2N  N1N 
+  IMPROPER C5A  C4A  N3A  C2A 
+  IMPROPER C4A  N3A  C2A  N1A 
+  IMPROPER N3A  C2A  N1A  C6A 
+  IMPROPER C2A  N1A  C6A  C5A 
+  IMPROPER N1A  C6A  C5A  C4A 
+  IMPROPER C6A  C5A  C4A  N3A 
+
+  DIHEDRAL C3N  C7N  N7N  H72N 
+  DIHEDRAL C4N  C3N  C7N  N7N 
+  DIHEDRAL C2N  N1N  C1D  C2D 
+  DIHEDRAL N1N  C1D  O4D  C4D 
+  DIHEDRAL N1N  C1D  C2D  C3D 
+  DIHEDRAL C5D  C4D  O4D  C1D 
+  DIHEDRAL C1D  C2D  O2D  HO2N 
+  DIHEDRAL C4D  C3D  C2D  C1D 
+  DIHEDRAL C2D  C3D  O3D  HAB 
+  DIHEDRAL C2D  C3D  C4D  C5D 
+  DIHEDRAL O4D  C4D  C5D  O5D 
+  DIHEDRAL PN   O5D  C5D  C4D 
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL PA   O5B  C5B  C4B 
+  DIHEDRAL C3B  C4B  C5B  O5B 
+  DIHEDRAL C5B  C4B  O4B  C1B 
+  DIHEDRAL C5B  C4B  C3B  C2B 
+  DIHEDRAL N9A  C1B  O4B  C4B 
+  DIHEDRAL C4B  C3B  O3B  HO3A 
+  DIHEDRAL C1B  C2B  C3B  C4B 
+  DIHEDRAL C3B  C2B  O2B  P2B 
+  DIHEDRAL C3B  C2B  C1B  N9A 
+  DIHEDRAL C2B  O2B  P2B  O1X 
+  DIHEDRAL C2B  O2B  P2B  O1X 
+  DIHEDRAL O4B  C1B  N9A  C4A 
+  DIHEDRAL C5A  C6A  N6A  H61A 
+END
+
+
+! Adding topology definition for residue NDP
+
+MASS  NNPN  14.0067   ! equivalent to    NT
+MASS  HNPG   1.0080   ! equivalent to     H
+MASS  HNPM   1.0080   ! equivalent to     H
+MASS  CNP1  12.0110   ! equivalent to     C
+MASS  ONPY  15.9994   ! equivalent to     O
+MASS  CNP6  12.0110   ! equivalent to    CB
+MASS  CNP2  13.0190   ! equivalent to  CR61
+MASS  CNPL  14.0270   ! equivalent to   CH2
+MASS  CNP9  13.0190   ! equivalent to  CR61
+MASS  CNP7  13.0190   ! equivalent to  CR61
+MASS  NNP7  14.0067   ! equivalent to  NR6*
+MASS  CNPI  13.0190   ! equivalent to   CS1
+MASS  ONPA  15.9994   ! equivalent to    OS
+MASS  CNPC  13.0190   ! equivalent to   CH1
+MASS  ONPN  15.9994   ! equivalent to    OA
+MASS  HNP5   1.0080   ! equivalent to    HO
+MASS  CNPE  13.0190   ! equivalent to   CH1
+MASS  ONP2  15.9994   ! equivalent to    OA
+MASS  HNPA   1.0080   ! equivalent to    HO
+MASS  CNPO  13.0190   ! equivalent to   CS1
+MASS  CNPP  14.0270   ! equivalent to   CH2
+MASS  ONPZ  15.9994   ! equivalent to    OS
+MASS  PNP4  30.9738   ! equivalent to     P
+MASS  ONPG  15.9994   ! equivalent to    OA
+MASS  ONPM  15.9994   ! equivalent to    OM
+MASS  ONPF  15.9994   ! equivalent to    OS
+MASS  PNPT  30.9738   ! equivalent to     P
+MASS  ONP5  15.9994   ! equivalent to    OA
+MASS  ONPB  15.9994   ! equivalent to    OM
+MASS  ONP6  15.9994   ! equivalent to    OS
+MASS  CNPU  14.0270   ! equivalent to   CH2
+MASS  CNPG  13.0190   ! equivalent to   CS1
+MASS  ONPU  15.9994   ! equivalent to    OS
+MASS  CNPY  13.0190   ! equivalent to   CH1
+MASS  ONPW  15.9994   ! equivalent to    OA
+MASS  HNPH   1.0080   ! equivalent to    HO
+MASS  CNPF  13.0190   ! equivalent to   CH1
+MASS  ONP8  15.9994   ! equivalent to    OS
+MASS  PNPL  30.9738   ! equivalent to     P
+MASS  ONPO  15.9994   ! equivalent to    OA
+MASS  ONPV  15.9994   ! equivalent to    OA
+MASS  ONPX  15.9994   ! equivalent to    OM
+MASS  CNP0  13.0190   ! equivalent to   CS1
+MASS  NNPK  14.0067   ! equivalent to  NR5*
+MASS  CNPN  13.0190   ! equivalent to  CR51
+MASS  NNPR  14.0067   ! equivalent to   NR5
+MASS  CNPK  12.0110   ! equivalent to    CB
+MASS  CNP4  12.0110   ! equivalent to    CB
+MASS  NNPG  14.0067   ! equivalent to   NR6
+MASS  CNPT  13.0190   ! equivalent to  CR61
+MASS  NNPF  14.0067   ! equivalent to   NR6
+MASS  CNP8  12.0110   ! equivalent to    CB
+MASS  NNPW  14.0067   ! equivalent to    NT
+MASS  HNPX   1.0080   ! equivalent to     H
+MASS  HNPS   1.0080   ! equivalent to     H
+
+RESIdue NDP  
+GROUP
+  ATOM N7N  TYPE= NNPN CHARGE= 0.054 END
+  ATOM H72N  TYPE= HNPG CHARGE=-0.001 END
+  ATOM H71N  TYPE= HNPM CHARGE=-0.001 END
+  ATOM C7N  TYPE= CNP1 CHARGE= 0.360 END
+  ATOM O7N  TYPE= ONPY CHARGE=-0.706 END
+  ATOM C3N  TYPE= CNP6 CHARGE=-0.023 END
+  ATOM C2N  TYPE= CNP2 CHARGE=-0.010 END
+  ATOM C4N  TYPE= CNPL CHARGE= 0.060 END
+  ATOM C5N  TYPE= CNP9 CHARGE=-0.010 END
+  ATOM C6N  TYPE= CNP7 CHARGE=-0.010 END
+  ATOM N1N  TYPE= NNP7 CHARGE= 0.284 END
+  ATOM C1D  TYPE= CNPI CHARGE= 0.210 END
+  ATOM O4D  TYPE= ONPA CHARGE=-0.184 END
+  ATOM C2D  TYPE= CNPC CHARGE= 0.123 END
+  ATOM O2D  TYPE= ONPN CHARGE=-0.193 END
+  ATOM HO2N  TYPE= HNP5 CHARGE= 0.045 END
+  ATOM C3D  TYPE= CNPE CHARGE= 0.123 END
+  ATOM O3D  TYPE= ONP2 CHARGE=-0.193 END
+  ATOM HAB  TYPE= HNPA CHARGE= 0.045 END
+  ATOM C4D  TYPE= CNPO CHARGE= 0.210 END
+  ATOM C5D  TYPE= CNPP CHARGE= 0.060 END
+  ATOM O5D  TYPE= ONPZ CHARGE=-0.184 END
+  ATOM PN   TYPE= PNP4 CHARGE= 1.214 END
+  ATOM O2N  TYPE= ONPG CHARGE=-0.889 END
+  ATOM O1N  TYPE= ONPM CHARGE=-0.596 END
+  ATOM O3   TYPE= ONPF CHARGE=-0.184 END
+  ATOM PA   TYPE= PNPT CHARGE= 1.214 END
+  ATOM O2A  TYPE= ONP5 CHARGE=-0.889 END
+  ATOM O1A  TYPE= ONPB CHARGE=-0.596 END
+  ATOM O5B  TYPE= ONP6 CHARGE=-0.184 END
+  ATOM C5B  TYPE= CNPU CHARGE= 0.060 END
+  ATOM C4B  TYPE= CNPG CHARGE= 0.210 END
+  ATOM O4B  TYPE= ONPU CHARGE=-0.184 END
+  ATOM C3B  TYPE= CNPY CHARGE= 0.123 END
+  ATOM O3B  TYPE= ONPW CHARGE=-0.193 END
+  ATOM HO3A  TYPE= HNPH CHARGE= 0.045 END
+  ATOM C2B  TYPE= CNPF CHARGE= 0.123 END
+  ATOM O2B  TYPE= ONP8 CHARGE=-0.184 END
+  ATOM P2B  TYPE= PNPL CHARGE= 1.214 END
+  ATOM O2X  TYPE= ONPO CHARGE=-1.056 END
+  ATOM O3X  TYPE= ONPV CHARGE=-1.056 END
+  ATOM O1X  TYPE= ONPX CHARGE=-0.762 END
+  ATOM C1B  TYPE= CNP0 CHARGE= 0.210 END
+  ATOM N9A  TYPE= NNPK CHARGE= 0.230 END
+  ATOM C8A  TYPE= CNPN CHARGE=-0.044 END
+  ATOM N7A  TYPE= NNPR CHARGE=-0.509 END
+  ATOM C5A  TYPE= CNPK CHARGE= 0.130 END
+  ATOM C4A  TYPE= CNP4 CHARGE= 0.266 END
+  ATOM N3A  TYPE= NNPG CHARGE=-0.523 END
+  ATOM C2A  TYPE= CNPT CHARGE=-0.044 END
+  ATOM N1A  TYPE= NNPF CHARGE=-0.523 END
+  ATOM C6A  TYPE= CNP8 CHARGE= 0.266 END
+  ATOM N6A  TYPE= NNPW CHARGE= 0.054 END
+  ATOM H61A  TYPE= HNPX CHARGE=-0.001 END
+  ATOM H62A  TYPE= HNPS CHARGE=-0.001 END
+
+  BOND N7N  H72N 
+  BOND N7N  H71N 
+  BOND N7N  C7N 
+  BOND C7N  O7N 
+  BOND C7N  C3N 
+  BOND C3N  C2N 
+  BOND C3N  C4N 
+  BOND C2N  N1N 
+  BOND C4N  C5N 
+  BOND C5N  C6N 
+  BOND C6N  N1N 
+  BOND N1N  C1D 
+  BOND C1D  O4D 
+  BOND C1D  C2D 
+  BOND O4D  C4D 
+  BOND C2D  O2D 
+  BOND C2D  C3D 
+  BOND O2D  HO2N 
+  BOND C3D  O3D 
+  BOND C3D  C4D 
+  BOND O3D  HAB 
+  BOND C4D  C5D 
+  BOND C5D  O5D 
+  BOND O5D  PN  
+  BOND PN   O2N 
+  BOND PN   O1N 
+  BOND PN   O3  
+  BOND O3   PA  
+  BOND PA   O2A 
+  BOND PA   O1A 
+  BOND PA   O5B 
+  BOND O5B  C5B 
+  BOND C5B  C4B 
+  BOND C4B  O4B 
+  BOND C4B  C3B 
+  BOND O4B  C1B 
+  BOND C3B  O3B 
+  BOND C3B  C2B 
+  BOND O3B  HO3A 
+  BOND C2B  O2B 
+  BOND C2B  C1B 
+  BOND O2B  P2B 
+  BOND P2B  O2X 
+  BOND P2B  O3X 
+  BOND P2B  O1X 
+  BOND C1B  N9A 
+  BOND N9A  C8A 
+  BOND N9A  C4A 
+  BOND C8A  N7A 
+  BOND N7A  C5A 
+  BOND C5A  C4A 
+  BOND C5A  C6A 
+  BOND C4A  N3A 
+  BOND N3A  C2A 
+  BOND C2A  N1A 
+  BOND N1A  C6A 
+  BOND C6A  N6A 
+  BOND N6A  H61A 
+  BOND N6A  H62A 
+
+  ANGLE H72N  N7N  H71N 
+  ANGLE H72N  N7N  C7N 
+  ANGLE H71N  N7N  C7N 
+  ANGLE N7N  C7N  O7N 
+  ANGLE N7N  C7N  C3N 
+  ANGLE O7N  C7N  C3N 
+  ANGLE C7N  C3N  C2N 
+  ANGLE C7N  C3N  C4N 
+  ANGLE C2N  C3N  C4N 
+  ANGLE C3N  C2N  N1N 
+  ANGLE C3N  C4N  C5N 
+  ANGLE C4N  C5N  C6N 
+  ANGLE C5N  C6N  N1N 
+  ANGLE C2N  N1N  C6N 
+  ANGLE C2N  N1N  C1D 
+  ANGLE C6N  N1N  C1D 
+  ANGLE N1N  C1D  O4D 
+  ANGLE N1N  C1D  C2D 
+  ANGLE O4D  C1D  C2D 
+  ANGLE C1D  O4D  C4D 
+  ANGLE C1D  C2D  O2D 
+  ANGLE C1D  C2D  C3D 
+  ANGLE O2D  C2D  C3D 
+  ANGLE C2D  O2D  HO2N 
+  ANGLE C2D  C3D  O3D 
+  ANGLE C2D  C3D  C4D 
+  ANGLE O3D  C3D  C4D 
+  ANGLE C3D  O3D  HAB 
+  ANGLE O4D  C4D  C3D 
+  ANGLE O4D  C4D  C5D 
+  ANGLE C3D  C4D  C5D 
+  ANGLE C4D  C5D  O5D 
+  ANGLE C5D  O5D  PN  
+  ANGLE O5D  PN   O2N 
+  ANGLE O5D  PN   O1N 
+  ANGLE O5D  PN   O3  
+  ANGLE O2N  PN   O1N 
+  ANGLE O2N  PN   O3  
+  ANGLE O1N  PN   O3  
+  ANGLE PN   O3   PA  
+  ANGLE O3   PA   O2A 
+  ANGLE O3   PA   O1A 
+  ANGLE O3   PA   O5B 
+  ANGLE O2A  PA   O1A 
+  ANGLE O2A  PA   O5B 
+  ANGLE O1A  PA   O5B 
+  ANGLE PA   O5B  C5B 
+  ANGLE O5B  C5B  C4B 
+  ANGLE C5B  C4B  O4B 
+  ANGLE C5B  C4B  C3B 
+  ANGLE O4B  C4B  C3B 
+  ANGLE C4B  O4B  C1B 
+  ANGLE C4B  C3B  O3B 
+  ANGLE C4B  C3B  C2B 
+  ANGLE O3B  C3B  C2B 
+  ANGLE C3B  O3B  HO3A 
+  ANGLE C3B  C2B  O2B 
+  ANGLE C3B  C2B  C1B 
+  ANGLE O2B  C2B  C1B 
+  ANGLE C2B  O2B  P2B 
+  ANGLE O2B  P2B  O2X 
+  ANGLE O2B  P2B  O3X 
+  ANGLE O2B  P2B  O1X 
+  ANGLE O2X  P2B  O3X 
+  ANGLE O2X  P2B  O1X 
+  ANGLE O3X  P2B  O1X 
+  ANGLE O4B  C1B  C2B 
+  ANGLE O4B  C1B  N9A 
+  ANGLE C2B  C1B  N9A 
+  ANGLE C1B  N9A  C8A 
+  ANGLE C1B  N9A  C4A 
+  ANGLE C8A  N9A  C4A 
+  ANGLE N9A  C8A  N7A 
+  ANGLE C8A  N7A  C5A 
+  ANGLE N7A  C5A  C4A 
+  ANGLE N7A  C5A  C6A 
+  ANGLE C4A  C5A  C6A 
+  ANGLE N9A  C4A  C5A 
+  ANGLE N9A  C4A  N3A 
+  ANGLE C5A  C4A  N3A 
+  ANGLE C4A  N3A  C2A 
+  ANGLE N3A  C2A  N1A 
+  ANGLE C2A  N1A  C6A 
+  ANGLE C5A  C6A  N1A 
+  ANGLE C5A  C6A  N6A 
+  ANGLE N1A  C6A  N6A 
+  ANGLE C6A  N6A  H61A 
+  ANGLE C6A  N6A  H62A 
+  ANGLE H61A  N6A  H62A 
+
+  IMPROPER N7N  H72N  H71N  C7N 
+  IMPROPER C7N  N7N  C3N  O7N 
+  IMPROPER C3N  C4N  C2N  C7N 
+  IMPROPER N1N  C1D  C6N  C2N 
+  IMPROPER N9A  C1B  C8A  C4A 
+  IMPROPER C5A  C6A  C4A  N7A 
+  IMPROPER C4A  N3A  C5A  N9A 
+  IMPROPER C6A  C5A  N1A  N6A 
+  IMPROPER N6A  C6A  H61A  H62A 
+  IMPROPER C1D  N1N  O4D  C2D 
+  IMPROPER C2D  C1D  O2D  C3D 
+  IMPROPER C3D  C2D  O3D  C4D 
+  IMPROPER C4D  O4D  C5D  C3D 
+  IMPROPER PN   O5D  O1N  O2N 
+  IMPROPER PA   O3   O2A  O1A 
+  IMPROPER C4B  C5B  C3B  O4B 
+  IMPROPER C3B  C4B  C2B  O3B 
+  IMPROPER C2B  C3B  C1B  O2B 
+  IMPROPER P2B  O2B  O3X  O2X 
+  IMPROPER C1B  O4B  C2B  N9A 
+  IMPROPER N9A  C8A  N7A  C5A 
+  IMPROPER C8A  N7A  C5A  C4A 
+  IMPROPER N7A  C5A  C4A  N9A 
+  IMPROPER C5A  C4A  N9A  C8A 
+  IMPROPER C4A  N9A  C8A  N7A 
+  IMPROPER C5A  C4A  N3A  C2A 
+  IMPROPER C4A  N3A  C2A  N1A 
+  IMPROPER N3A  C2A  N1A  C6A 
+  IMPROPER C2A  N1A  C6A  C5A 
+  IMPROPER N1A  C6A  C5A  C4A 
+  IMPROPER C6A  C5A  C4A  N3A 
+
+  DIHEDRAL C3N  C7N  N7N  H72N 
+  DIHEDRAL C4N  C3N  C7N  N7N 
+  DIHEDRAL C7N  C3N  C2N  N1N 
+  DIHEDRAL C7N  C3N  C4N  C5N 
+  DIHEDRAL C3N  C2N  N1N  C1D 
+  DIHEDRAL C3N  C4N  C5N  C6N 
+  DIHEDRAL C4N  C5N  C6N  N1N 
+  DIHEDRAL C5N  C6N  N1N  C1D 
+  DIHEDRAL C2N  N1N  C1D  C2D 
+  DIHEDRAL N1N  C1D  O4D  C4D 
+  DIHEDRAL N1N  C1D  C2D  C3D 
+  DIHEDRAL C5D  C4D  O4D  C1D 
+  DIHEDRAL C1D  C2D  O2D  HO2N 
+  DIHEDRAL C4D  C3D  C2D  C1D 
+  DIHEDRAL C2D  C3D  O3D  HAB 
+  DIHEDRAL C2D  C3D  C4D  C5D 
+  DIHEDRAL O4D  C4D  C5D  O5D 
+  DIHEDRAL PN   O5D  C5D  C4D 
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL C5D  O5D  PN   O3  
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PA   O3   PN   O5D 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL PN   O3   PA   O5B 
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL C5B  O5B  PA   O3  
+  DIHEDRAL PA   O5B  C5B  C4B 
+  DIHEDRAL C3B  C4B  C5B  O5B 
+  DIHEDRAL C5B  C4B  O4B  C1B 
+  DIHEDRAL C5B  C4B  C3B  C2B 
+  DIHEDRAL N9A  C1B  O4B  C4B 
+  DIHEDRAL C4B  C3B  O3B  HO3A 
+  DIHEDRAL C1B  C2B  C3B  C4B 
+  DIHEDRAL C3B  C2B  O2B  P2B 
+  DIHEDRAL C3B  C2B  C1B  N9A 
+  DIHEDRAL C2B  O2B  P2B  O1X 
+  DIHEDRAL C2B  O2B  P2B  O1X 
+  DIHEDRAL O4B  C1B  N9A  C4A 
+  DIHEDRAL C5A  C6A  N6A  H62A 
+END
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dmso.pdb

@@ -0,0 +1,852 @@
+! dmso.pdb
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University.           *
+! * All rights reserved.                                                *
+! * This code is part of the HADDOCK software and governed by its       *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package.                                            *
+! ***********************************************************************
+!
+REMARK   DMSO Box, Alexandre Bonvin, Utrecht University, Jan. 2002
+REMARK   This is a DMSO cubic box containing 208 molecules taken
+REMARK   from the GROMACS 3.0 distribution.
+REMARK   The box size is 29.096 A resulting in the proper
+REMARK   experimental density of 1.0955 g/cm**3 for DMSO at 298K.
+REMARK   This box was equilibrated for 1 ns at 300K under NVT
+REMARK   conditions using the DMSO parameters from Liu et al
+REMARK   JACS 117:4363 (1995). The total energy of the system is
+REMARK   -10197 kJ mol-1
+ATOM      1  SD  DMS     1      13.280  17.430   7.870  1.00  0.000
+ATOM      2  CD1 DMS     1      14.750  16.810   6.750  1.00  0.000
+ATOM      3  OD  DMS     1      13.790  18.670   8.600  1.00  0.000
+ATOM      4  CD2 DMS     1      12.130  17.950   6.380  1.00  0.000
+ATOM      5  SD  DMS     2       9.010  10.650   6.690  1.00  0.000
+ATOM      6  CD1 DMS     2      10.220   9.560   7.770  1.00  0.000
+ATOM      7  OD  DMS     2       8.480  11.860   7.450  1.00  0.000
+ATOM      8  CD2 DMS     2      10.320  11.160   5.340  1.00  0.000
+ATOM      9  SD  DMS     3      21.660  13.440   9.220  1.00  0.000
+ATOM     10  CD1 DMS     3      21.240  12.090   7.870  1.00  0.000
+ATOM     11  OD  DMS     3      21.620  12.660  10.530  1.00  0.000
+ATOM     12  CD2 DMS     3      23.500  13.760   8.650  1.00  0.000
+ATOM     13  SD  DMS     4       4.640  13.540   9.630  1.00  0.000
+ATOM     14  CD1 DMS     4       5.880  13.380   8.140  1.00  0.000
+ATOM     15  OD  DMS     4       5.130  12.610  10.750  1.00  0.000
+ATOM     16  CD2 DMS     4       5.320  15.280  10.190  1.00  0.000
+ATOM     17  SD  DMS     5       3.110  18.030  23.680  1.00  0.000
+ATOM     18  CD1 DMS     5       4.070  19.520  22.870  1.00  0.000
+ATOM     19  OD  DMS     5       1.650  18.290  24.070  1.00  0.000
+ATOM     20  CD2 DMS     5       3.120  16.730  22.230  1.00  0.000
+ATOM     21  SD  DMS     6       0.390  27.450  12.750  1.00  0.000
+ATOM     22  CD1 DMS     6      -0.410  25.830  13.480  1.00  0.000
+ATOM     23  OD  DMS     6      -0.670  28.490  12.380  1.00  0.000
+ATOM     24  CD2 DMS     6       1.160  27.840  14.500  1.00  0.000
+ATOM     25  SD  DMS     7       9.910   5.240  13.400  1.00  0.000
+ATOM     26  CD1 DMS     7       9.930   7.160  13.750  1.00  0.000
+ATOM     27  OD  DMS     7      10.430   5.110  11.970  1.00  0.000
+ATOM     28  CD2 DMS     7      11.470   4.750  14.450  1.00  0.000
+ATOM     29  SD  DMS     8      -0.000  12.330  15.660  1.00  0.000
+ATOM     30  CD1 DMS     8       0.150  12.450  17.600  1.00  0.000
+ATOM     31  OD  DMS     8       1.250  11.670  15.070  1.00  0.000
+ATOM     32  CD2 DMS     8      -1.390  10.960  15.580  1.00  0.000
+ATOM     33  SD  DMS     9      15.760   8.050  22.200  1.00  0.000
+ATOM     34  CD1 DMS     9      17.430   7.650  21.280  1.00  0.000
+ATOM     35  OD  DMS     9      15.120   6.700  22.490  1.00  0.000
+ATOM     36  CD2 DMS     9      16.620   8.600  23.870  1.00  0.000
+ATOM     37  SD  DMS    10       9.720   0.760  10.370  1.00  0.000
+ATOM     38  CD1 DMS    10       8.910   2.510  10.080  1.00  0.000
+ATOM     39  OD  DMS    10       9.040  -0.340   9.560  1.00  0.000
+ATOM     40  CD2 DMS    10      11.340   1.270   9.410  1.00  0.000
+ATOM     41  SD  DMS    11       7.760  10.730  23.480  1.00  0.000
+ATOM     42  CD1 DMS    11       7.030   9.190  22.530  1.00  0.000
+ATOM     43  OD  DMS    11       8.360  10.200  24.790  1.00  0.000
+ATOM     44  CD2 DMS    11       9.150  11.190  22.200  1.00  0.000
+ATOM     45  SD  DMS    12      15.570  27.790  16.690  1.00  0.000
+ATOM     46  CD1 DMS    12      15.610  28.700  18.410  1.00  0.000
+ATOM     47  OD  DMS    12      16.130  26.370  16.760  1.00  0.000
+ATOM     48  CD2 DMS    12      13.660  27.420  16.740  1.00  0.000
+ATOM     49  SD  DMS    13       3.980   7.990  18.970  1.00  0.000
+ATOM     50  CD1 DMS    13       2.510   9.270  19.030  1.00  0.000
+ATOM     51  OD  DMS    13       5.090   8.870  18.400  1.00  0.000
+ATOM     52  CD2 DMS    13       4.130   7.850  20.910  1.00  0.000
+ATOM     53  SD  DMS    14       5.340  10.640   2.890  1.00  0.000
+ATOM     54  CD1 DMS    14       4.190  11.710   1.730  1.00  0.000
+ATOM     55  OD  DMS    14       6.780  10.400   2.420  1.00  0.000
+ATOM     56  CD2 DMS    14       5.310  11.810   4.440  1.00  0.000
+ATOM     57  SD  DMS    15       1.490  13.030  21.090  1.00  0.000
+ATOM     58  CD1 DMS    15       1.760  13.000  23.020  1.00  0.000
+ATOM     59  OD  DMS    15       1.070  11.650  20.580  1.00  0.000
+ATOM     60  CD2 DMS    15       0.110  14.410  21.010  1.00  0.000
+ATOM     61  SD  DMS    16      10.070   1.570  17.500  1.00  0.000
+ATOM     62  CD1 DMS    16       8.230   1.550  16.840  1.00  0.000
+ATOM     63  OD  DMS    16      10.990   1.330  16.310  1.00  0.000
+ATOM     64  CD2 DMS    16      10.270   3.480  17.810  1.00  0.000
+ATOM     65  SD  DMS    17      19.100  10.220   4.410  1.00  0.000
+ATOM     66  CD1 DMS    17      19.420   9.210   6.050  1.00  0.000
+ATOM     67  OD  DMS    17      20.380  10.200   3.590  1.00  0.000
+ATOM     68  CD2 DMS    17      17.820   8.900   3.750  1.00  0.000
+ATOM     69  SD  DMS    18      13.680  15.190  17.050  1.00  0.000
+ATOM     70  CD1 DMS    18      13.490  13.990  18.570  1.00  0.000
+ATOM     71  OD  DMS    18      15.180  15.120  16.720  1.00  0.000
+ATOM     72  CD2 DMS    18      12.560  14.380  15.680  1.00  0.000
+ATOM     73  SD  DMS    19      20.830  19.070  21.540  1.00  0.000
+ATOM     74  CD1 DMS    19      18.910  19.400  21.460  1.00  0.000
+ATOM     75  OD  DMS    19      21.570  20.340  21.120  1.00  0.000
+ATOM     76  CD2 DMS    19      20.890  18.810  23.470  1.00  0.000
+ATOM     77  SD  DMS    20      18.460  18.670   1.770  1.00  0.000
+ATOM     78  CD1 DMS    20      17.920  20.040   3.050  1.00  0.000
+ATOM     79  OD  DMS    20      19.990  18.700   1.750  1.00  0.000
+ATOM     80  CD2 DMS    20      17.920  17.270   3.020  1.00  0.000
+ATOM     81  SD  DMS    21      24.860  26.540  17.270  1.00  0.000
+ATOM     82  CD1 DMS    21      23.410  26.800  15.990  1.00  0.000
+ATOM     83  OD  DMS    21      25.850  27.610  16.800  1.00  0.000
+ATOM     84  CD2 DMS    21      23.850  27.310  18.750  1.00  0.000
+ATOM     85  SD  DMS    22      18.110  15.290  13.570  1.00  0.000
+ATOM     86  CD1 DMS    22      18.790  16.240  12.010  1.00  0.000
+ATOM     87  OD  DMS    22      19.160  14.330  14.140  1.00  0.000
+ATOM     88  CD2 DMS    22      17.910  16.790  14.790  1.00  0.000
+ATOM     89  SD  DMS    23       7.740   5.900  16.780  1.00  0.000
+ATOM     90  CD1 DMS    23       6.890   7.550  16.190  1.00  0.000
+ATOM     91  OD  DMS    23       9.250   6.110  16.740  1.00  0.000
+ATOM     92  CD2 DMS    23       7.310   6.310  18.640  1.00  0.000
+ATOM     93  SD  DMS    24      24.110   1.840   6.900  1.00  0.000
+ATOM     94  CD1 DMS    24      24.200   3.670   7.560  1.00  0.000
+ATOM     95  OD  DMS    24      23.310   1.840   5.590  1.00  0.000
+ATOM     96  CD2 DMS    24      25.910   1.240   6.440  1.00  0.000
+ATOM     97  SD  DMS    25       3.430   5.060  10.230  1.00  0.000
+ATOM     98  CD1 DMS    25       3.700   6.780   9.360  1.00  0.000
+ATOM     99  OD  DMS    25       2.940   4.050   9.190  1.00  0.000
+ATOM    100  CD2 DMS    25       5.350   4.910  10.520  1.00  0.000
+ATOM    101  SD  DMS    26      18.890   5.200   9.120  1.00  0.000
+ATOM    102  CD1 DMS    26      19.530   6.910   8.430  1.00  0.000
+ATOM    103  OD  DMS    26      17.550   4.760   8.520  1.00  0.000
+ATOM    104  CD2 DMS    26      20.340   4.260   8.220  1.00  0.000
+ATOM    105  SD  DMS    27      20.970  12.420  15.540  1.00  0.000
+ATOM    106  CD1 DMS    27      21.000  11.940  13.660  1.00  0.000
+ATOM    107  OD  DMS    27      21.870  11.520  16.390  1.00  0.000
+ATOM    108  CD2 DMS    27      22.080  14.010  15.320  1.00  0.000
+ATOM    109  SD  DMS    28      27.090   3.580  10.830  1.00  0.000
+ATOM    110  CD1 DMS    28      28.640   4.190   9.820  1.00  0.000
+ATOM    111  OD  DMS    28      25.860   4.180  10.140  1.00  0.000
+ATOM    112  CD2 DMS    28      27.390   1.790  10.110  1.00  0.000
+ATOM    113  SD  DMS    29       5.760   3.460  22.180  1.00  0.000
+ATOM    114  CD1 DMS    29       5.610   2.640  23.940  1.00  0.000
+ATOM    115  OD  DMS    29       4.330   3.330  21.650  1.00  0.000
+ATOM    116  CD2 DMS    29       6.020   5.240  22.930  1.00  0.000
+ATOM    117  SD  DMS    30      16.250  18.720  24.810  1.00  0.000
+ATOM    118  CD1 DMS    30      16.960  17.350  26.000  1.00  0.000
+ATOM    119  OD  DMS    30      17.350  19.340  23.940  1.00  0.000
+ATOM    120  CD2 DMS    30      15.310  17.450  23.660  1.00  0.000
+ATOM    121  SD  DMS    31       6.360  23.150  12.420  1.00  0.000
+ATOM    122  CD1 DMS    31       7.820  22.730  13.640  1.00  0.000
+ATOM    123  OD  DMS    31       6.540  24.560  11.850  1.00  0.000
+ATOM    124  CD2 DMS    31       6.930  21.950  10.990  1.00  0.000
+ATOM    125  SD  DMS    32      11.230   2.860  22.070  1.00  0.000
+ATOM    126  CD1 DMS    32       9.300   2.920  22.390  1.00  0.000
+ATOM    127  OD  DMS    32      11.550   3.720  20.840  1.00  0.000
+ATOM    128  CD2 DMS    32      11.590   4.010  23.610  1.00  0.000
+ATOM    129  SD  DMS    33      25.460  24.730  21.010  1.00  0.000
+ATOM    130  CD1 DMS    33      24.500  26.170  21.920  1.00  0.000
+ATOM    131  OD  DMS    33      24.730  24.510  19.680  1.00  0.000
+ATOM    132  CD2 DMS    33      27.110  25.700  20.670  1.00  0.000
+ATOM    133  SD  DMS    34      25.770  12.850  12.760  1.00  0.000
+ATOM    134  CD1 DMS    34      26.600  12.850  11.000  1.00  0.000
+ATOM    135  OD  DMS    34      24.960  14.150  12.820  1.00  0.000
+ATOM    136  CD2 DMS    34      24.440  11.510  12.260  1.00  0.000
+ATOM    137  SD  DMS    35      21.620   2.090  11.640  1.00  0.000
+ATOM    138  CD1 DMS    35      23.090   3.360  11.770  1.00  0.000
+ATOM    139  OD  DMS    35      20.330   2.890  11.430  1.00  0.000
+ATOM    140  CD2 DMS    35      22.110   1.380   9.890  1.00  0.000
+ATOM    141  SD  DMS    36      12.780   8.130  24.760  1.00  0.000
+ATOM    142  CD1 DMS    36      13.420   8.760  26.490  1.00  0.000
+ATOM    143  OD  DMS    36      11.970   6.850  24.960  1.00  0.000
+ATOM    144  CD2 DMS    36      11.600   9.660  24.470  1.00  0.000
+ATOM    145  SD  DMS    37       2.890   7.640  13.890  1.00  0.000
+ATOM    146  CD1 DMS    37       3.440   8.840  12.450  1.00  0.000
+ATOM    147  OD  DMS    37       3.810   6.440  14.040  1.00  0.000
+ATOM    148  CD2 DMS    37       3.310   8.730  15.450  1.00  0.000
+ATOM    149  SD  DMS    38      19.690   9.030  19.370  1.00  0.000
+ATOM    150  CD1 DMS    38      19.300   8.680  17.490  1.00  0.000
+ATOM    151  OD  DMS    38      20.960   8.210  19.610  1.00  0.000
+ATOM    152  CD2 DMS    38      20.280  10.880  19.180  1.00  0.000
+ATOM    153  SD  DMS    39       7.210  17.240   3.460  1.00  0.000
+ATOM    154  CD1 DMS    39       7.240  15.950   4.920  1.00  0.000
+ATOM    155  OD  DMS    39       6.560  18.510   4.010  1.00  0.000
+ATOM    156  CD2 DMS    39       9.080  17.740   3.220  1.00  0.000
+ATOM    157  SD  DMS    40       8.980  27.100  15.190  1.00  0.000
+ATOM    158  CD1 DMS    40       8.390  26.840  13.350  1.00  0.000
+ATOM    159  OD  DMS    40       9.000  25.700  15.810  1.00  0.000
+ATOM    160  CD2 DMS    40      10.870  27.370  14.810  1.00  0.000
+ATOM    161  SD  DMS    41      24.140   6.440  22.860  1.00  0.000
+ATOM    162  CD1 DMS    41      23.230   7.650  21.640  1.00  0.000
+ATOM    163  OD  DMS    41      23.390   6.510  24.190  1.00  0.000
+ATOM    164  CD2 DMS    41      23.830   4.760  21.920  1.00  0.000
+ATOM    165  SD  DMS    42      11.810  13.940   3.360  1.00  0.000
+ATOM    166  CD1 DMS    42      13.510  14.760   3.860  1.00  0.000
+ATOM    167  OD  DMS    42      10.580  14.740   3.800  1.00  0.000
+ATOM    168  CD2 DMS    42      11.920  14.280   1.440  1.00  0.000
+ATOM    169  SD  DMS    43      16.690   1.010  22.090  1.00  0.000
+ATOM    170  CD1 DMS    43      17.030   0.790  24.000  1.00  0.000
+ATOM    171  OD  DMS    43      15.820  -0.170  21.670  1.00  0.000
+ATOM    172  CD2 DMS    43      15.550   2.590  22.090  1.00  0.000
+ATOM    173  SD  DMS    44      26.910  19.520  19.630  1.00  0.000
+ATOM    174  CD1 DMS    44      24.990  19.790  19.880  1.00  0.000
+ATOM    175  OD  DMS    44      27.210  20.060  18.240  1.00  0.000
+ATOM    176  CD2 DMS    44      27.520  20.690  21.060  1.00  0.000
+ATOM    177  SD  DMS    45       5.380  27.050   3.380  1.00  0.000
+ATOM    178  CD1 DMS    45       5.340  28.130   5.000  1.00  0.000
+ATOM    179  OD  DMS    45       6.490  25.990   3.420  1.00  0.000
+ATOM    180  CD2 DMS    45       3.760  26.070   3.850  1.00  0.000
+ATOM    181  SD  DMS    46      14.580  15.870  10.810  1.00  0.000
+ATOM    182  CD1 DMS    46      15.670  17.490  10.710  1.00  0.000
+ATOM    183  OD  DMS    46      15.590  14.770  10.480  1.00  0.000
+ATOM    184  CD2 DMS    46      14.210  15.830  12.720  1.00  0.000
+ATOM    185  SD  DMS    47      13.090  12.000  12.720  1.00  0.000
+ATOM    186  CD1 DMS    47      14.930  11.600  12.210  1.00  0.000
+ATOM    187  OD  DMS    47      12.380  12.770  11.610  1.00  0.000
+ATOM    188  CD2 DMS    47      12.310  10.220  12.860  1.00  0.000
+ATOM    189  SD  DMS    48      23.710  17.200  10.150  1.00  0.000
+ATOM    190  CD1 DMS    48      25.530  16.520  10.110  1.00  0.000
+ATOM    191  OD  DMS    48      23.110  16.640   8.860  1.00  0.000
+ATOM    192  CD2 DMS    48      22.920  16.230  11.650  1.00  0.000
+ATOM    193  SD  DMS    49      15.520  24.690  22.260  1.00  0.000
+ATOM    194  CD1 DMS    49      16.500  25.910  23.420  1.00  0.000
+ATOM    195  OD  DMS    49      14.050  24.660  22.680  1.00  0.000
+ATOM    196  CD2 DMS    49      15.660  25.670  20.580  1.00  0.000
+ATOM    197  SD  DMS    50      20.200   7.150  12.830  1.00  0.000
+ATOM    198  CD1 DMS    50      22.020   6.670  12.340  1.00  0.000
+ATOM    199  OD  DMS    50      19.560   7.540  11.490  1.00  0.000
+ATOM    200  CD2 DMS    50      19.390   5.430  13.270  1.00  0.000
+ATOM    201  SD  DMS    51      26.250  11.530  19.550  1.00  0.000
+ATOM    202  CD1 DMS    51      24.340  11.140  19.550  1.00  0.000
+ATOM    203  OD  DMS    51      26.400  12.900  18.900  1.00  0.000
+ATOM    204  CD2 DMS    51      26.540  11.860  21.450  1.00  0.000
+ATOM    205  SD  DMS    52      26.590  13.840  26.850  1.00  0.000
+ATOM    206  CD1 DMS    52      27.870  14.020  28.300  1.00  0.000
+ATOM    207  OD  DMS    52      26.620  15.260  26.290  1.00  0.000
+ATOM    208  CD2 DMS    52      27.840  12.740  25.850  1.00  0.000
+ATOM    209  SD  DMS    53      14.710  19.000  14.330  1.00  0.000
+ATOM    210  CD1 DMS    53      13.360  18.670  15.690  1.00  0.000
+ATOM    211  OD  DMS    53      13.990  19.610  13.120  1.00  0.000
+ATOM    212  CD2 DMS    53      15.470  20.380  15.470  1.00  0.000
+ATOM    213  SD  DMS    54      22.690  19.420  15.950  1.00  0.000
+ATOM    214  CD1 DMS    54      24.440  19.950  16.630  1.00  0.000
+ATOM    215  OD  DMS    54      22.000  20.700  15.470  1.00  0.000
+ATOM    216  CD2 DMS    54      23.460  18.450  14.440  1.00  0.000
+ATOM    217  SD  DMS    55       2.200  14.990  13.270  1.00  0.000
+ATOM    218  CD1 DMS    55       2.330  13.310  12.280  1.00  0.000
+ATOM    219  OD  DMS    55       2.900  16.100  12.480  1.00  0.000
+ATOM    220  CD2 DMS    55       0.310  15.400  13.110  1.00  0.000
+ATOM    221  SD  DMS    56      17.140  21.830  19.150  1.00  0.000
+ATOM    222  CD1 DMS    56      16.550  23.310  18.030  1.00  0.000
+ATOM    223  OD  DMS    56      16.070  20.740  19.300  1.00  0.000
+ATOM    224  CD2 DMS    56      18.470  21.200  17.870  1.00  0.000
+ATOM    225  SD  DMS    57      15.190   3.210  10.880  1.00  0.000
+ATOM    226  CD1 DMS    57      14.810   3.340   8.970  1.00  0.000
+ATOM    227  OD  DMS    57      14.120   2.290  11.490  1.00  0.000
+ATOM    228  CD2 DMS    57      16.790   2.110  10.840  1.00  0.000
+ATOM    229  SD  DMS    58      14.280   9.980   2.480  1.00  0.000
+ATOM    230  CD1 DMS    58      15.390  10.090   0.880  1.00  0.000
+ATOM    231  OD  DMS    58      14.770  10.950   3.560  1.00  0.000
+ATOM    232  CD2 DMS    58      12.780  10.930   1.690  1.00  0.000
+ATOM    233  SD  DMS    59       2.220   2.320   0.300  1.00  0.000
+ATOM    234  CD1 DMS    59       0.640   3.390   0.690  1.00  0.000
+ATOM    235  OD  DMS    59       3.080   3.150  -0.650  1.00  0.000
+ATOM    236  CD2 DMS    59       3.060   2.870   1.970  1.00  0.000
+ATOM    237  SD  DMS    60      24.430  20.790   9.160  1.00  0.000
+ATOM    238  CD1 DMS    60      25.810  20.580   7.800  1.00  0.000
+ATOM    239  OD  DMS    60      24.340  22.290   9.470  1.00  0.000
+ATOM    240  CD2 DMS    60      22.970  20.240   7.990  1.00  0.000
+ATOM    241  SD  DMS    61      12.600  20.430  22.670  1.00  0.000
+ATOM    242  CD1 DMS    61      12.200  21.900  23.890  1.00  0.000
+ATOM    243  OD  DMS    61      11.770  20.710  21.420  1.00  0.000
+ATOM    244  CD2 DMS    61      14.370  21.010  22.090  1.00  0.000
+ATOM    245  SD  DMS    62       8.840   4.910  26.150  1.00  0.000
+ATOM    246  CD1 DMS    62      10.160   5.630  27.380  1.00  0.000
+ATOM    247  OD  DMS    62       7.520   4.630  26.880  1.00  0.000
+ATOM    248  CD2 DMS    62       8.550   6.530  25.110  1.00  0.000
+ATOM    249  SD  DMS    63       1.360   0.470  25.810  1.00  0.000
+ATOM    250  CD1 DMS    63       2.470   1.840  24.970  1.00  0.000
+ATOM    251  OD  DMS    63      -0.050   1.020  25.990  1.00  0.000
+ATOM    252  CD2 DMS    63       1.310  -0.540  24.140  1.00  0.000
+ATOM    253  SD  DMS    64       2.190  27.640   8.260  1.00  0.000
+ATOM    254  CD1 DMS    64       1.340  29.250   8.970  1.00  0.000
+ATOM    255  OD  DMS    64       3.690  27.820   8.530  1.00  0.000
+ATOM    256  CD2 DMS    64       1.330  26.430   9.520  1.00  0.000
+ATOM    257  SD  DMS    65       0.340   9.060   5.060  1.00  0.000
+ATOM    258  CD1 DMS    65      -0.990   8.790   3.660  1.00  0.000
+ATOM    259  OD  DMS    65       1.250   7.830   5.090  1.00  0.000
+ATOM    260  CD2 DMS    65       1.520  10.320   4.170  1.00  0.000
+ATOM    261  SD  DMS    66      17.950  23.840  13.490  1.00  0.000
+ATOM    262  CD1 DMS    66      16.800  25.400  13.330  1.00  0.000
+ATOM    263  OD  DMS    66      18.610  23.600  12.130  1.00  0.000
+ATOM    264  CD2 DMS    66      19.330  24.640  14.610  1.00  0.000
+ATOM    265  SD  DMS    67      10.270  20.470   5.250  1.00  0.000
+ATOM    266  CD1 DMS    67       8.370  20.880   5.040  1.00  0.000
+ATOM    267  OD  DMS    67      10.810  20.280   3.830  1.00  0.000
+ATOM    268  CD2 DMS    67      10.760  22.260   5.850  1.00  0.000
+ATOM    269  SD  DMS    68      17.290  12.350  21.410  1.00  0.000
+ATOM    270  CD1 DMS    68      17.250  14.230  21.940  1.00  0.000
+ATOM    271  OD  DMS    68      17.680  11.460  22.600  1.00  0.000
+ATOM    272  CD2 DMS    68      15.390  12.160  21.020  1.00  0.000
+ATOM    273  SD  DMS    69       3.710   0.860  17.270  1.00  0.000
+ATOM    274  CD1 DMS    69       4.730  -0.300  16.080  1.00  0.000
+ATOM    275  OD  DMS    69       2.660   0.000  17.980  1.00  0.000
+ATOM    276  CD2 DMS    69       5.210   1.290  18.440  1.00  0.000
+ATOM    277  SD  DMS    70      27.350   7.430  20.320  1.00  0.000
+ATOM    278  CD1 DMS    70      28.040   8.160  18.650  1.00  0.000
+ATOM    279  OD  DMS    70      26.230   8.350  20.820  1.00  0.000
+ATOM    280  CD2 DMS    70      26.610   5.870  19.410  1.00  0.000
+ATOM    281  SD  DMS    71      23.040   7.830  16.210  1.00  0.000
+ATOM    282  CD1 DMS    71      24.530   9.050  16.500  1.00  0.000
+ATOM    283  OD  DMS    71      23.480   6.680  15.300  1.00  0.000
+ATOM    284  CD2 DMS    71      23.150   6.870  17.900  1.00  0.000
+ATOM    285  SD  DMS    72      27.750  13.130   5.670  1.00  0.000
+ATOM    286  CD1 DMS    72      25.880  12.600   5.690  1.00  0.000
+ATOM    287  OD  DMS    72      28.520  12.110   6.530  1.00  0.000
+ATOM    288  CD2 DMS    72      28.230  12.770   3.820  1.00  0.000
+ATOM    289  SD  DMS    73       0.790  22.870   7.310  1.00  0.000
+ATOM    290  CD1 DMS    73       0.150  24.420   6.310  1.00  0.000
+ATOM    291  OD  DMS    73       2.260  23.060   7.680  1.00  0.000
+ATOM    292  CD2 DMS    73      -0.300  23.390   8.840  1.00  0.000
+ATOM    293  SD  DMS    74      21.180   1.920  26.770  1.00  0.000
+ATOM    294  CD1 DMS    74      22.070   3.640  27.080  1.00  0.000
+ATOM    295  OD  DMS    74      21.660   0.960  27.860  1.00  0.000
+ATOM    296  CD2 DMS    74      19.290   2.230  27.120  1.00  0.000
+ATOM    297  SD  DMS    75      26.720  16.330  22.080  1.00  0.000
+ATOM    298  CD1 DMS    75      25.810  15.030  23.210  1.00  0.000
+ATOM    299  OD  DMS    75      25.710  17.390  21.640  1.00  0.000
+ATOM    300  CD2 DMS    75      27.820  17.090  23.500  1.00  0.000
+ATOM    301  SD  DMS    76      13.630  25.280   4.030  1.00  0.000
+ATOM    302  CD1 DMS    76      14.210  27.030   4.660  1.00  0.000
+ATOM    303  OD  DMS    76      13.110  24.420   5.180  1.00  0.000
+ATOM    304  CD2 DMS    76      12.090  25.890   3.010  1.00  0.000
+ATOM    305  SD  DMS    77      19.610   7.000  28.440  1.00  0.000
+ATOM    306  CD1 DMS    77      17.720   6.660  28.770  1.00  0.000
+ATOM    307  OD  DMS    77      19.890   7.790  27.160  1.00  0.000
+ATOM    308  CD2 DMS    77      20.000   8.180  29.940  1.00  0.000
+ATOM    309  SD  DMS    78      25.940   6.430  28.610  1.00  0.000
+ATOM    310  CD1 DMS    78      26.460   7.250  26.930  1.00  0.000
+ATOM    311  OD  DMS    78      26.600   7.140  29.800  1.00  0.000
+ATOM    312  CD2 DMS    78      24.130   7.160  28.730  1.00  0.000
+ATOM    313  SD  DMS    79       7.310   9.970  12.160  1.00  0.000
+ATOM    314  CD1 DMS    79       7.270   8.230  11.280  1.00  0.000
+ATOM    315  OD  DMS    79       8.410  10.070  13.230  1.00  0.000
+ATOM    316  CD2 DMS    79       8.140  10.790  10.600  1.00  0.000
+ATOM    317  SD  DMS    80      21.710  20.250  27.700  1.00  0.000
+ATOM    318  CD1 DMS    80      20.430  18.780  27.700  1.00  0.000
+ATOM    319  OD  DMS    80      21.030  21.470  28.330  1.00  0.000
+ATOM    320  CD2 DMS    80      22.940  19.490  29.000  1.00  0.000
+ATOM    321  SD  DMS    81      22.880   8.340   5.200  1.00  0.000
+ATOM    322  CD1 DMS    81      23.770   7.350   3.770  1.00  0.000
+ATOM    323  OD  DMS    81      22.590   7.510   6.450  1.00  0.000
+ATOM    324  CD2 DMS    81      24.360   9.560   5.570  1.00  0.000
+ATOM    325  SD  DMS    82       5.470  18.890  28.080  1.00  0.000
+ATOM    326  CD1 DMS    82       6.660  17.580  28.890  1.00  0.000
+ATOM    327  OD  DMS    82       4.430  18.140  27.240  1.00  0.000
+ATOM    328  CD2 DMS    82       4.810  19.400  29.840  1.00  0.000
+ATOM    329  SD  DMS    83      23.610  16.760   5.610  1.00  0.000
+ATOM    330  CD1 DMS    83      21.780  16.360   6.150  1.00  0.000
+ATOM    331  OD  DMS    83      24.020  15.550   4.760  1.00  0.000
+ATOM    332  CD2 DMS    83      23.070  18.250   4.480  1.00  0.000
+ATOM    333  SD  DMS    84       4.310  19.060  13.250  1.00  0.000
+ATOM    334  CD1 DMS    84       4.830  19.380  15.100  1.00  0.000
+ATOM    335  OD  DMS    84       3.870  20.430  12.730  1.00  0.000
+ATOM    336  CD2 DMS    84       6.110  18.770  12.560  1.00  0.000
+ATOM    337  SD  DMS    85       3.170  26.650   0.600  1.00  0.000
+ATOM    338  CD1 DMS    85       1.970  26.810  -0.930  1.00  0.000
+ATOM    339  OD  DMS    85       3.910  25.310   0.570  1.00  0.000
+ATOM    340  CD2 DMS    85       4.260  28.060  -0.190  1.00  0.000
+ATOM    341  SD  DMS    86      25.340  28.960  28.930  1.00  0.000
+ATOM    342  CD1 DMS    86      25.010  30.230  27.500  1.00  0.000
+ATOM    343  OD  DMS    86      25.110  27.540  28.400  1.00  0.000
+ATOM    344  CD2 DMS    86      27.280  29.120  29.010  1.00  0.000
+ATOM    345  SD  DMS    87      21.530  23.230   3.980  1.00  0.000
+ATOM    346  CD1 DMS    87      20.620  22.620   5.590  1.00  0.000
+ATOM    347  OD  DMS    87      22.890  23.810   4.400  1.00  0.000
+ATOM    348  CD2 DMS    87      21.890  21.630   2.930  1.00  0.000
+ATOM    349  SD  DMS    88       1.070  22.880  26.730  1.00  0.000
+ATOM    350  CD1 DMS    88      -0.760  22.680  26.080  1.00  0.000
+ATOM    351  OD  DMS    88       1.150  22.780  28.260  1.00  0.000
+ATOM    352  CD2 DMS    88       1.610  21.110  26.120  1.00  0.000
+ATOM    353  SD  DMS    89      28.750   4.250   6.300  1.00  0.000
+ATOM    354  CD1 DMS    89      27.390   5.620   6.520  1.00  0.000
+ATOM    355  OD  DMS    89      28.880   3.780   4.850  1.00  0.000
+ATOM    356  CD2 DMS    89      30.350   5.270   6.750  1.00  0.000
+ATOM    357  SD  DMS    90      22.080  23.970  18.210  1.00  0.000
+ATOM    358  CD1 DMS    90      23.440  23.490  16.890  1.00  0.000
+ATOM    359  OD  DMS    90      21.020  24.680  17.380  1.00  0.000
+ATOM    360  CD2 DMS    90      21.530  22.130  18.570  1.00  0.000
+ATOM    361  SD  DMS    91       3.530  27.590  20.760  1.00  0.000
+ATOM    362  CD1 DMS    91       3.240  29.460  21.210  1.00  0.000
+ATOM    363  OD  DMS    91       3.990  26.810  21.990  1.00  0.000
+ATOM    364  CD2 DMS    91       1.670  27.060  20.490  1.00  0.000
+ATOM    365  SD  DMS    92      20.260  19.920  10.810  1.00  0.000
+ATOM    366  CD1 DMS    92      19.960  20.300  12.700  1.00  0.000
+ATOM    367  OD  DMS    92      19.110  19.010  10.380  1.00  0.000
+ATOM    368  CD2 DMS    92      20.260  21.730  10.080  1.00  0.000
+ATOM    369  SD  DMS    93      14.700  12.510  26.580  1.00  0.000
+ATOM    370  CD1 DMS    93      16.350  11.890  25.740  1.00  0.000
+ATOM    371  OD  DMS    93      14.910  12.390  28.090  1.00  0.000
+ATOM    372  CD2 DMS    93      14.470  14.360  26.020  1.00  0.000
+ATOM    373  SD  DMS    94      28.180  18.400  15.290  1.00  0.000
+ATOM    374  CD1 DMS    94      27.120  18.620  13.670  1.00  0.000
+ATOM    375  OD  DMS    94      28.470  16.900  15.450  1.00  0.000
+ATOM    376  CD2 DMS    94      29.810  19.090  14.470  1.00  0.000
+ATOM    377  SD  DMS    95       7.410  14.110   1.110  1.00  0.000
+ATOM    378  CD1 DMS    95       7.170  12.540  -0.030  1.00  0.000
+ATOM    379  OD  DMS    95       6.090  14.780   1.490  1.00  0.000
+ATOM    380  CD2 DMS    95       8.000  13.310   2.790  1.00  0.000
+ATOM    381  SD  DMS    96       3.360  14.650   4.130  1.00  0.000
+ATOM    382  CD1 DMS    96       2.020  15.400   5.340  1.00  0.000
+ATOM    383  OD  DMS    96       2.870  13.220   3.910  1.00  0.000
+ATOM    384  CD2 DMS    96       2.660  15.790   2.710  1.00  0.000
+ATOM    385  SD  DMS    97      10.950   1.470  26.940  1.00  0.000
+ATOM    386  CD1 DMS    97      12.330   0.380  26.110  1.00  0.000
+ATOM    387  OD  DMS    97      10.590   2.640  26.020  1.00  0.000
+ATOM    388  CD2 DMS    97       9.480   0.220  26.640  1.00  0.000
+ATOM    389  SD  DMS    98      19.850  23.140  21.910  1.00  0.000
+ATOM    390  CD1 DMS    98      20.310  22.290  23.600  1.00  0.000
+ATOM    391  OD  DMS    98      18.760  24.180  22.150  1.00  0.000
+ATOM    392  CD2 DMS    98      21.520  24.160  21.890  1.00  0.000
+ATOM    393  SD  DMS    99      26.600  27.250   9.690  1.00  0.000
+ATOM    394  CD1 DMS    99      26.110  25.390  10.000  1.00  0.000
+ATOM    395  OD  DMS    99      27.550  27.140   8.500  1.00  0.000
+ATOM    396  CD2 DMS    99      24.840  27.890   9.130  1.00  0.000
+ATOM    397  SD  DMS   100       7.060   1.920   0.330  1.00  0.000
+ATOM    398  CD1 DMS   100       7.500   3.790   0.680  1.00  0.000
+ATOM    399  OD  DMS   100       5.980   1.350   1.250  1.00  0.000
+ATOM    400  CD2 DMS   100       6.300   1.860  -1.460  1.00  0.000
+ATOM    401  SD  DMS   101       2.750   5.840  25.570  1.00  0.000
+ATOM    402  CD1 DMS   101       4.300   5.420  26.680  1.00  0.000
+ATOM    403  OD  DMS   101       2.880   4.800  24.450  1.00  0.000
+ATOM    404  CD2 DMS   101       1.350   5.450  26.860  1.00  0.000
+ATOM    405  SD  DMS   102      15.380   4.430  27.130  1.00  0.000
+ATOM    406  CD1 DMS   102      13.800   3.360  27.530  1.00  0.000
+ATOM    407  OD  DMS   102      16.580   3.540  26.800  1.00  0.000
+ATOM    408  CD2 DMS   102      14.870   5.290  25.450  1.00  0.000
+ATOM    409  SD  DMS   103       9.750  19.350  11.120  1.00  0.000
+ATOM    410  CD1 DMS   103      11.320  18.500  11.900  1.00  0.000
+ATOM    411  OD  DMS   103       9.970  20.850  11.280  1.00  0.000
+ATOM    412  CD2 DMS   103      10.070  19.010   9.230  1.00  0.000
+ATOM    413  SD  DMS   104       4.780   5.300   5.480  1.00  0.000
+ATOM    414  CD1 DMS   104       6.030   5.590   6.950  1.00  0.000
+ATOM    415  OD  DMS   104       5.350   5.530   4.070  1.00  0.000
+ATOM    416  CD2 DMS   104       4.690   3.360   5.680  1.00  0.000
+ATOM    417  SD  DMS   105      21.470  26.230   7.860  1.00  0.000
+ATOM    418  CD1 DMS   105      22.760  24.830   8.290  1.00  0.000
+ATOM    419  OD  DMS   105      21.830  27.370   8.820  1.00  0.000
+ATOM    420  CD2 DMS   105      22.010  26.750   6.070  1.00  0.000
+ATOM    421  SD  DMS   106      19.920  27.740  20.960  1.00  0.000
+ATOM    422  CD1 DMS   106      19.150  26.310  19.870  1.00  0.000
+ATOM    423  OD  DMS   106      21.440  27.590  20.990  1.00  0.000
+ATOM    424  CD2 DMS   106      19.530  29.310  19.880  1.00  0.000
+ATOM    425  SD  DMS   107      18.520   4.460  23.450  1.00  0.000
+ATOM    426  CD1 DMS   107      20.040   5.380  22.640  1.00  0.000
+ATOM    427  OD  DMS   107      19.070   3.080  23.830  1.00  0.000
+ATOM    428  CD2 DMS   107      18.550   5.490  25.110  1.00  0.000
+ATOM    429  SD  DMS   108       1.440  19.730   4.900  1.00  0.000
+ATOM    430  CD1 DMS   108       0.760  19.690   3.070  1.00  0.000
+ATOM    431  OD  DMS   108       1.440  18.300   5.450  1.00  0.000
+ATOM    432  CD2 DMS   108       3.230  20.120   4.230  1.00  0.000
+ATOM    433  SD  DMS   109      23.130   0.640  23.000  1.00  0.000
+ATOM    434  CD1 DMS   109      23.650   0.930  21.140  1.00  0.000
+ATOM    435  OD  DMS   109      24.000   1.540  23.870  1.00  0.000
+ATOM    436  CD2 DMS   109      21.330   1.390  22.920  1.00  0.000
+ATOM    437  SD  DMS   110       3.710   7.530   1.150  1.00  0.000
+ATOM    438  CD1 DMS   110       4.840   5.940   1.100  1.00  0.000
+ATOM    439  OD  DMS   110       3.150   7.960  -0.200  1.00  0.000
+ATOM    440  CD2 DMS   110       2.220   6.710   2.110  1.00  0.000
+ATOM    441  SD  DMS   111       9.580  15.850  17.440  1.00  0.000
+ATOM    442  CD1 DMS   111       7.860  16.750  17.260  1.00  0.000
+ATOM    443  OD  DMS   111      10.560  16.740  18.210  1.00  0.000
+ATOM    444  CD2 DMS   111       8.850  14.620  18.760  1.00  0.000
+ATOM    445  SD  DMS   112      14.960   6.550   6.190  1.00  0.000
+ATOM    446  CD1 DMS   112      13.370   7.600   5.790  1.00  0.000
+ATOM    447  OD  DMS   112      15.630   6.240   4.840  1.00  0.000
+ATOM    448  CD2 DMS   112      15.970   7.910   7.150  1.00  0.000
+ATOM    449  SD  DMS   113      26.750   7.970  12.190  1.00  0.000
+ATOM    450  CD1 DMS   113      27.000   7.260  13.990  1.00  0.000
+ATOM    451  OD  DMS   113      27.280   9.400  12.320  1.00  0.000
+ATOM    452  CD2 DMS   113      28.170   6.860  11.440  1.00  0.000
+ATOM    453  SD  DMS   114      17.850  24.160   2.080  1.00  0.000
+ATOM    454  CD1 DMS   114      18.480  25.380   3.470  1.00  0.000
+ATOM    455  OD  DMS   114      16.320  24.120   2.080  1.00  0.000
+ATOM    456  CD2 DMS   114      18.360  25.330   0.610  1.00  0.000
+ATOM    457  SD  DMS   115      26.120  23.190  13.680  1.00  0.000
+ATOM    458  CD1 DMS   115      24.570  22.010  13.740  1.00  0.000
+ATOM    459  OD  DMS   115      27.110  22.600  14.690  1.00  0.000
+ATOM    460  CD2 DMS   115      26.850  22.520  12.000  1.00  0.000
+ATOM    461  SD  DMS   116       8.980  21.020  28.500  1.00  0.000
+ATOM    462  CD1 DMS   116      10.780  21.680  28.170  1.00  0.000
+ATOM    463  OD  DMS   116       8.900  19.690  27.760  1.00  0.000
+ATOM    464  CD2 DMS   116       9.170  20.930  30.440  1.00  0.000
+ATOM    465  SD  DMS   117       1.180   4.650  19.390  1.00  0.000
+ATOM    466  CD1 DMS   117       1.490   4.370  21.290  1.00  0.000
+ATOM    467  OD  DMS   117       1.020   6.150  19.100  1.00  0.000
+ATOM    468  CD2 DMS   117       2.950   4.090  18.790  1.00  0.000
+ATOM    469  SD  DMS   118      27.170  17.250   2.480  1.00  0.000
+ATOM    470  CD1 DMS   118      25.570  16.260   1.960  1.00  0.000
+ATOM    471  OD  DMS   118      26.980  18.700   2.050  1.00  0.000
+ATOM    472  CD2 DMS   118      27.240  17.160   4.430  1.00  0.000
+ATOM    473  SD  DMS   119      -0.220  10.760  28.860  1.00  0.000
+ATOM    474  CD1 DMS   119       0.350   8.910  28.620  1.00  0.000
+ATOM    475  OD  DMS   119      -0.150  11.000  30.370  1.00  0.000
+ATOM    476  CD2 DMS   119       1.530  11.390  28.260  1.00  0.000
+ATOM    477  SD  DMS   120      14.030  17.520   0.830  1.00  0.000
+ATOM    478  CD1 DMS   120      12.490  18.440   1.600  1.00  0.000
+ATOM    479  OD  DMS   120      13.490  16.430  -0.100  1.00  0.000
+ATOM    480  CD2 DMS   120      14.700  19.050  -0.170  1.00  0.000
+ATOM    481  SD  DMS   121       5.030  13.660  15.480  1.00  0.000
+ATOM    482  CD1 DMS   121       4.500  12.160  16.600  1.00  0.000
+ATOM    483  OD  DMS   121       6.250  14.320  16.120  1.00  0.000
+ATOM    484  CD2 DMS   121       5.500  12.640  13.880  1.00  0.000
+ATOM    485  SD  DMS   122       5.400   9.580   7.500  1.00  0.000
+ATOM    486  CD1 DMS   122       3.920  10.410   8.460  1.00  0.000
+ATOM    487  OD  DMS   122       6.140   8.480   8.260  1.00  0.000
+ATOM    488  CD2 DMS   122       4.310   8.840   6.070  1.00  0.000
+ATOM    489  SD  DMS   123      20.890   0.480  16.120  1.00  0.000
+ATOM    490  CD1 DMS   123      19.750   1.080  14.660  1.00  0.000
+ATOM    491  OD  DMS   123      20.970   1.750  16.970  1.00  0.000
+ATOM    492  CD2 DMS   123      19.450  -0.670  16.730  1.00  0.000
+ATOM    493  SD  DMS   124      11.630  18.410  25.560  1.00  0.000
+ATOM    494  CD1 DMS   124       9.890  18.980  24.890  1.00  0.000
+ATOM    495  OD  DMS   124      12.410  19.640  26.040  1.00  0.000
+ATOM    496  CD2 DMS   124      11.160  17.480  27.200  1.00  0.000
+ATOM    497  SD  DMS   125      11.730  23.940  19.710  1.00  0.000
+ATOM    498  CD1 DMS   125      12.790  22.430  19.080  1.00  0.000
+ATOM    499  OD  DMS   125      12.430  25.230  19.280  1.00  0.000
+ATOM    500  CD2 DMS   125      10.250  23.480  18.530  1.00  0.000
+ATOM    501  SD  DMS   126       3.660   9.780  25.030  1.00  0.000
+ATOM    502  CD1 DMS   126       4.380  11.450  25.720  1.00  0.000
+ATOM    503  OD  DMS   126       3.740   9.980  23.520  1.00  0.000
+ATOM    504  CD2 DMS   126       5.020   8.510  25.610  1.00  0.000
+ATOM    505  SD  DMS   127      23.220  11.130  25.840  1.00  0.000
+ATOM    506  CD1 DMS   127      22.240   9.540  26.390  1.00  0.000
+ATOM    507  OD  DMS   127      23.740  11.830  27.100  1.00  0.000
+ATOM    508  CD2 DMS   127      24.790  10.460  24.890  1.00  0.000
+ATOM    509  SD  DMS   128      23.990   9.180   9.870  1.00  0.000
+ATOM    510  CD1 DMS   128      24.480   7.420   9.170  1.00  0.000
+ATOM    511  OD  DMS   128      24.610  10.220   8.940  1.00  0.000
+ATOM    512  CD2 DMS   128      22.140   9.080   9.250  1.00  0.000
+ATOM    513  SD  DMS   129      14.870  26.790  10.570  1.00  0.000
+ATOM    514  CD1 DMS   129      14.330  28.300   9.450  1.00  0.000
+ATOM    515  OD  DMS   129      16.340  27.080  10.880  1.00  0.000
+ATOM    516  CD2 DMS   129      13.770  27.340  12.090  1.00  0.000
+ATOM    517  SD  DMS   130      26.240  20.510  28.770  1.00  0.000
+ATOM    518  CD1 DMS   130      27.700  21.500  29.590  1.00  0.000
+ATOM    519  OD  DMS   130      25.650  21.300  27.600  1.00  0.000
+ATOM    520  CD2 DMS   130      27.450  19.170  28.050  1.00  0.000
+ATOM    521  SD  DMS   131      10.980  27.040  22.930  1.00  0.000
+ATOM    522  CD1 DMS   131      11.670  25.830  24.300  1.00  0.000
+ATOM    523  OD  DMS   131      10.690  28.350  23.660  1.00  0.000
+ATOM    524  CD2 DMS   131      12.630  27.210  21.900  1.00  0.000
+ATOM    525  SD  DMS   132       8.000  24.160  21.630  1.00  0.000
+ATOM    526  CD1 DMS   132       6.120  23.990  22.140  1.00  0.000
+ATOM    527  OD  DMS   132       8.370  25.560  22.110  1.00  0.000
+ATOM    528  CD2 DMS   132       8.700  22.880  22.920  1.00  0.000
+ATOM    529  SD  DMS   133      14.310   4.760  18.220  1.00  0.000
+ATOM    530  CD1 DMS   133      13.600   2.950  18.350  1.00  0.000
+ATOM    531  OD  DMS   133      13.320   5.440  17.280  1.00  0.000
+ATOM    532  CD2 DMS   133      14.100   5.430  20.050  1.00  0.000
+ATOM    533  SD  DMS   134      20.420  14.410   2.930  1.00  0.000
+ATOM    534  CD1 DMS   134      21.890  13.480   3.820  1.00  0.000
+ATOM    535  OD  DMS   134      19.680  15.060   4.110  1.00  0.000
+ATOM    536  CD2 DMS   134      21.330  15.820   1.940  1.00  0.000
+ATOM    537  SD  DMS   135       6.440  22.750  26.550  1.00  0.000
+ATOM    538  CD1 DMS   135       5.900  21.510  25.140  1.00  0.000
+ATOM    539  OD  DMS   135       7.490  23.670  25.920  1.00  0.000
+ATOM    540  CD2 DMS   135       4.830  23.770  26.990  1.00  0.000
+ATOM    541  SD  DMS   136       7.250  15.830  25.900  1.00  0.000
+ATOM    542  CD1 DMS   136       6.520  14.200  25.120  1.00  0.000
+ATOM    543  OD  DMS   136       8.750  15.540  25.960  1.00  0.000
+ATOM    544  CD2 DMS   136       6.950  17.220  24.560  1.00  0.000
+ATOM    545  SD  DMS   137      17.570  14.520  28.330  1.00  0.000
+ATOM    546  CD1 DMS   137      16.440  14.440  29.910  1.00  0.000
+ATOM    547  OD  DMS   137      18.510  15.710  28.580  1.00  0.000
+ATOM    548  CD2 DMS   137      18.540  12.830  28.520  1.00  0.000
+ATOM    549  SD  DMS   138       8.950  20.590  16.470  1.00  0.000
+ATOM    550  CD1 DMS   138       9.810  19.760  14.920  1.00  0.000
+ATOM    551  OD  DMS   138       7.540  20.020  16.560  1.00  0.000
+ATOM    552  CD2 DMS   138      10.030  19.790  17.880  1.00  0.000
+ATOM    553  SD  DMS   139       9.930  28.580   6.040  1.00  0.000
+ATOM    554  CD1 DMS   139       9.500  28.120   4.190  1.00  0.000
+ATOM    555  OD  DMS   139      11.140  29.520   6.030  1.00  0.000
+ATOM    556  CD2 DMS   139       8.380  29.660   6.540  1.00  0.000
+ATOM    557  SD  DMS   140      29.300   9.060   8.360  1.00  0.000
+ATOM    558  CD1 DMS   140      29.630  10.000  10.040  1.00  0.000
+ATOM    559  OD  DMS   140      29.460   7.570   8.670  1.00  0.000
+ATOM    560  CD2 DMS   140      27.390   9.430   8.210  1.00  0.000
+ATOM    561  SD  DMS   141      15.250   2.100  14.930  1.00  0.000
+ATOM    562  CD1 DMS   141      14.960   4.030  14.930  1.00  0.000
+ATOM    563  OD  DMS   141      15.760   1.920  16.360  1.00  0.000
+ATOM    564  CD2 DMS   141      13.480   1.350  14.620  1.00  0.000
+ATOM    565  SD  DMS   142       3.880  18.610   7.890  1.00  0.000
+ATOM    566  CD1 DMS   142       5.780  18.240   7.650  1.00  0.000
+ATOM    567  OD  DMS   142       3.390  17.510   8.830  1.00  0.000
+ATOM    568  CD2 DMS   142       3.850  20.330   8.800  1.00  0.000
+ATOM    569  SD  DMS   143      17.380  25.050   7.200  1.00  0.000
+ATOM    570  CD1 DMS   143      17.280  26.940   7.690  1.00  0.000
+ATOM    571  OD  DMS   143      18.700  24.790   6.470  1.00  0.000
+ATOM    572  CD2 DMS   143      17.820  24.500   9.020  1.00  0.000
+ATOM    573  SD  DMS   144      19.970   0.000   1.140  1.00  0.000
+ATOM    574  CD1 DMS   144      21.840  -0.490   1.430  1.00  0.000
+ATOM    575  OD  DMS   144      19.130  -0.490   2.310  1.00  0.000
+ATOM    576  CD2 DMS   144      20.170   1.920   1.430  1.00  0.000
+ATOM    577  SD  DMS   145      16.790  12.440  17.390  1.00  0.000
+ATOM    578  CD1 DMS   145      16.490  12.110  15.490  1.00  0.000
+ATOM    579  OD  DMS   145      17.030  11.050  17.980  1.00  0.000
+ATOM    580  CD2 DMS   145      18.350  13.610  17.300  1.00  0.000
+ATOM    581  SD  DMS   146       9.360   7.470   3.250  1.00  0.000
+ATOM    582  CD1 DMS   146       9.210   8.810   1.840  1.00  0.000
+ATOM    583  OD  DMS   146      10.470   7.830   4.240  1.00  0.000
+ATOM    584  CD2 DMS   146       7.790   7.880   4.330  1.00  0.000
+ATOM    585  SD  DMS   147      10.580  25.810  10.430  1.00  0.000
+ATOM    586  CD1 DMS   147       9.330  24.440   9.830  1.00  0.000
+ATOM    587  OD  DMS   147      11.380  25.450  11.690  1.00  0.000
+ATOM    588  CD2 DMS   147      11.750  25.200   8.990  1.00  0.000
+ATOM    589  SD  DMS   148      11.750   2.190   1.490  1.00  0.000
+ATOM    590  CD1 DMS   148      11.660   0.270   1.140  1.00  0.000
+ATOM    591  OD  DMS   148      10.290   2.650   1.520  1.00  0.000
+ATOM    592  CD2 DMS   148      12.240   1.790   3.330  1.00  0.000
+ATOM    593  SD  DMS   149       4.250  20.830  18.460  1.00  0.000
+ATOM    594  CD1 DMS   149       5.920  21.700  18.960  1.00  0.000
+ATOM    595  OD  DMS   149       4.360  19.350  18.830  1.00  0.000
+ATOM    596  CD2 DMS   149       3.190  21.670  19.870  1.00  0.000
+ATOM    597  SD  DMS   150      27.620   3.270  23.310  1.00  0.000
+ATOM    598  CD1 DMS   150      27.390   1.340  23.080  1.00  0.000
+ATOM    599  OD  DMS   150      27.010   4.010  22.120  1.00  0.000
+ATOM    600  CD2 DMS   150      26.470   3.650  24.840  1.00  0.000
+ATOM    601  SD  DMS   151       1.530  16.220  17.470  1.00  0.000
+ATOM    602  CD1 DMS   151       3.150  16.770  16.540  1.00  0.000
+ATOM    603  OD  DMS   151       1.820  15.060  18.410  1.00  0.000
+ATOM    604  CD2 DMS   151       1.390  17.770  18.650  1.00  0.000
+ATOM    605  SD  DMS   152       0.800  -0.400   3.600  1.00  0.000
+ATOM    606  CD1 DMS   152      -0.440   1.090   3.360  1.00  0.000
+ATOM    607  OD  DMS   152       1.850  -0.390   2.490  1.00  0.000
+ATOM    608  CD2 DMS   152       1.670   0.420   5.140  1.00  0.000
+ATOM    609  SD  DMS   153       5.070  24.370  16.680  1.00  0.000
+ATOM    610  CD1 DMS   153       3.750  25.710  17.220  1.00  0.000
+ATOM    611  OD  DMS   153       4.190  23.190  16.270  1.00  0.000
+ATOM    612  CD2 DMS   153       5.590  25.300  15.040  1.00  0.000
+ATOM    613  SD  DMS   154      21.920  25.710  26.150  1.00  0.000
+ATOM    614  CD1 DMS   154      20.090  26.320  25.870  1.00  0.000
+ATOM    615  OD  DMS   154      22.450  24.970  24.910  1.00  0.000
+ATOM    616  CD2 DMS   154      22.630  27.520  25.970  1.00  0.000
+ATOM    617  SD  DMS   155       8.620  28.100  19.910  1.00  0.000
+ATOM    618  CD1 DMS   155      10.100  27.510  18.780  1.00  0.000
+ATOM    619  OD  DMS   155       8.470  29.620  19.830  1.00  0.000
+ATOM    620  CD2 DMS   155       7.210  27.400  18.760  1.00  0.000
+ATOM    621  SD  DMS   156       8.550  15.100  14.100  1.00  0.000
+ATOM    622  CD1 DMS   156       9.450  13.390  13.850  1.00  0.000
+ATOM    623  OD  DMS   156       9.630  16.160  14.320  1.00  0.000
+ATOM    624  CD2 DMS   156       7.920  15.300  12.260  1.00  0.000
+ATOM    625  SD  DMS   157      24.790   3.360   1.670  1.00  0.000
+ATOM    626  CD1 DMS   157      23.450   2.460   2.770  1.00  0.000
+ATOM    627  OD  DMS   157      24.220   4.650   1.090  1.00  0.000
+ATOM    628  CD2 DMS   157      25.890   3.960   3.170  1.00  0.000
+ATOM    629  SD  DMS   158      14.070   8.740  16.030  1.00  0.000
+ATOM    630  CD1 DMS   158      14.060  10.160  17.360  1.00  0.000
+ATOM    631  OD  DMS   158      14.720   9.160  14.710  1.00  0.000
+ATOM    632  CD2 DMS   158      15.490   7.670  16.830  1.00  0.000
+ATOM    633  SD  DMS   159      19.940   5.890   4.200  1.00  0.000
+ATOM    634  CD1 DMS   159      21.490   4.800   4.660  1.00  0.000
+ATOM    635  OD  DMS   159      19.570   5.710   2.730  1.00  0.000
+ATOM    636  CD2 DMS   159      18.540   5.010   5.240  1.00  0.000
+ATOM    637  SD  DMS   160      18.850   4.650  18.680  1.00  0.000
+ATOM    638  CD1 DMS   160      18.400   3.720  17.020  1.00  0.000
+ATOM    639  OD  DMS   160      18.000   4.080  19.820  1.00  0.000
+ATOM    640  CD2 DMS   160      20.710   4.220  19.070  1.00  0.000
+ATOM    641  SD  DMS   161      27.970   0.010  20.000  1.00  0.000
+ATOM    642  CD1 DMS   161      27.830   1.910  19.570  1.00  0.000
+ATOM    643  OD  DMS   161      26.500  -0.370  20.210  1.00  0.000
+ATOM    644  CD2 DMS   161      28.620  -0.830  18.370  1.00  0.000
+ATOM    645  SD  DMS   162      12.550  22.660  14.580  1.00  0.000
+ATOM    646  CD1 DMS   162      13.510  24.280  15.090  1.00  0.000
+ATOM    647  OD  DMS   162      12.200  21.800  15.790  1.00  0.000
+ATOM    648  CD2 DMS   162      10.970  23.730  14.170  1.00  0.000
+ATOM    649  SD  DMS   163      24.320  11.960   1.420  1.00  0.000
+ATOM    650  CD1 DMS   163      22.600  11.070   1.150  1.00  0.000
+ATOM    651  OD  DMS   163      24.750  11.820   2.880  1.00  0.000
+ATOM    652  CD2 DMS   163      25.410  10.510   0.690  1.00  0.000
+ATOM    653  SD  DMS   164      14.030   8.180  10.640  1.00  0.000
+ATOM    654  CD1 DMS   164      15.740   7.240  10.640  1.00  0.000
+ATOM    655  OD  DMS   164      13.540   8.020   9.200  1.00  0.000
+ATOM    656  CD2 DMS   164      13.130   6.870  11.770  1.00  0.000
+ATOM    657  SD  DMS   165       5.990  13.650  20.740  1.00  0.000
+ATOM    658  CD1 DMS   165       4.830  14.490  19.410  1.00  0.000
+ATOM    659  OD  DMS   165       5.710  14.380  22.060  1.00  0.000
+ATOM    660  CD2 DMS   165       4.990  11.980  20.590  1.00  0.000
+ATOM    661  SD  DMS   166      23.610  23.130   0.300  1.00  0.000
+ATOM    662  CD1 DMS   166      24.930  24.190  -0.670  1.00  0.000
+ATOM    663  OD  DMS   166      24.120  23.140   1.740  1.00  0.000
+ATOM    664  CD2 DMS   166      22.100  24.370   0.250  1.00  0.000
+ATOM    665  SD  DMS   167      10.020   6.350  20.940  1.00  0.000
+ATOM    666  CD1 DMS   167      11.450   7.210  21.960  1.00  0.000
+ATOM    667  OD  DMS   167       8.800   7.250  21.140  1.00  0.000
+ATOM    668  CD2 DMS   167      10.830   6.720  19.210  1.00  0.000
+ATOM    669  SD  DMS   168      16.540  22.610  26.730  1.00  0.000
+ATOM    670  CD1 DMS   168      18.220  21.630  26.540  1.00  0.000
+ATOM    671  OD  DMS   168      16.810  24.110  26.630  1.00  0.000
+ATOM    672  CD2 DMS   168      16.170  22.370  24.830  1.00  0.000
+ATOM    673  SD  DMS   169      24.360   3.530  17.090  1.00  0.000
+ATOM    674  CD1 DMS   169      24.680   1.610  17.110  1.00  0.000
+ATOM    675  OD  DMS   169      25.660   4.300  16.840  1.00  0.000
+ATOM    676  CD2 DMS   169      23.300   3.530  15.450  1.00  0.000
+ATOM    677  SD  DMS   170       4.770  29.090  11.680  1.00  0.000
+ATOM    678  CD1 DMS   170       5.350  27.380  10.950  1.00  0.000
+ATOM    679  OD  DMS   170       5.910  29.190  12.700  1.00  0.000
+ATOM    680  CD2 DMS   170       5.180  30.260  10.170  1.00  0.000
+ATOM    681  SD  DMS   171      13.960  13.120   7.990  1.00  0.000
+ATOM    682  CD1 DMS   171      14.630  12.410   6.300  1.00  0.000
+ATOM    683  OD  DMS   171      12.870  14.120   7.600  1.00  0.000
+ATOM    684  CD2 DMS   171      13.110  11.440   8.510  1.00  0.000
+ATOM    685  SD  DMS   172       9.020  15.070   8.760  1.00  0.000
+ATOM    686  CD1 DMS   172      10.550  15.050   9.970  1.00  0.000
+ATOM    687  OD  DMS   172       8.330  16.430   8.830  1.00  0.000
+ATOM    688  CD2 DMS   172      10.040  14.950   7.100  1.00  0.000
+ATOM    689  SD  DMS   173      21.830  12.510  22.250  1.00  0.000
+ATOM    690  CD1 DMS   173      20.510  13.540  23.250  1.00  0.000
+ATOM    691  OD  DMS   173      23.150  12.700  23.000  1.00  0.000
+ATOM    692  CD2 DMS   173      21.360  10.740  22.910  1.00  0.000
+ATOM    693  SD  DMS   174      27.060  22.100   4.190  1.00  0.000
+ATOM    694  CD1 DMS   174      25.960  23.240   5.320  1.00  0.000
+ATOM    695  OD  DMS   174      27.880  21.370   5.260  1.00  0.000
+ATOM    696  CD2 DMS   174      25.580  20.920   3.730  1.00  0.000
+ATOM    697  SD  DMS   175      13.040  26.020  27.840  1.00  0.000
+ATOM    698  CD1 DMS   175      13.500  24.210  28.400  1.00  0.000
+ATOM    699  OD  DMS   175      12.900  27.050  28.960  1.00  0.000
+ATOM    700  CD2 DMS   175      14.670  26.470  26.860  1.00  0.000
+ATOM    701  SD  DMS   176      17.370  12.350   9.350  1.00  0.000
+ATOM    702  CD1 DMS   176      18.180  14.050   8.870  1.00  0.000
+ATOM    703  OD  DMS   176      17.850  11.250   8.400  1.00  0.000
+ATOM    704  CD2 DMS   176      18.570  12.240  10.890  1.00  0.000
+ATOM    705  SD  DMS   177       6.150  27.460  24.290  1.00  0.000
+ATOM    706  CD1 DMS   177       7.570  26.600  25.300  1.00  0.000
+ATOM    707  OD  DMS   177       5.310  28.300  25.260  1.00  0.000
+ATOM    708  CD2 DMS   177       7.450  28.610  23.390  1.00  0.000
+ATOM    709  SD  DMS   178      28.990  25.130   2.320  1.00  0.000
+ATOM    710  CD1 DMS   178      28.420  25.140   0.460  1.00  0.000
+ATOM    711  OD  DMS   178      27.760  24.810   3.180  1.00  0.000
+ATOM    712  CD2 DMS   178      30.230  23.640   2.200  1.00  0.000
+ATOM    713  SD  DMS   179      28.080   8.860  23.950  1.00  0.000
+ATOM    714  CD1 DMS   179      28.680   7.020  24.190  1.00  0.000
+ATOM    715  OD  DMS   179      28.230   9.600  25.280  1.00  0.000
+ATOM    716  CD2 DMS   179      29.630   9.140  22.810  1.00  0.000
+ATOM    717  SD  DMS   180       5.500   3.900  14.520  1.00  0.000
+ATOM    718  CD1 DMS   180       4.120   3.200  13.340  1.00  0.000
+ATOM    719  OD  DMS   180       5.520   3.260  15.910  1.00  0.000
+ATOM    720  CD2 DMS   180       7.010   3.150  13.530  1.00  0.000
+ATOM    721  SD  DMS   181      10.070   5.480   6.870  1.00  0.000
+ATOM    722  CD1 DMS   181      11.230   4.640   5.550  1.00  0.000
+ATOM    723  OD  DMS   181       9.010   4.470   7.330  1.00  0.000
+ATOM    724  CD2 DMS   181      11.480   5.670   8.200  1.00  0.000
+ATOM    725  SD  DMS   182       0.690  23.800  17.560  1.00  0.000
+ATOM    726  CD1 DMS   182      -1.240  23.950  17.440  1.00  0.000
+ATOM    727  OD  DMS   182       1.110  24.220  18.970  1.00  0.000
+ATOM    728  CD2 DMS   182       0.860  21.880  17.280  1.00  0.000
+ATOM    729  SD  DMS   183       7.270  25.090   6.300  1.00  0.000
+ATOM    730  CD1 DMS   183       7.050  26.490   7.630  1.00  0.000
+ATOM    731  OD  DMS   183       8.280  24.010   6.720  1.00  0.000
+ATOM    732  CD2 DMS   183       5.470  24.380   6.530  1.00  0.000
+ATOM    733  SD  DMS   184       2.170  24.050  12.280  1.00  0.000
+ATOM    734  CD1 DMS   184       2.840  23.170  13.890  1.00  0.000
+ATOM    735  OD  DMS   184       2.700  25.480  12.370  1.00  0.000
+ATOM    736  CD2 DMS   184       3.190  23.170  10.870  1.00  0.000
+ATOM    737  SD  DMS   185      28.780  19.570  10.110  1.00  0.000
+ATOM    738  CD1 DMS   185      29.400  19.520   8.260  1.00  0.000
+ATOM    739  OD  DMS   185      27.290  19.200  10.140  1.00  0.000
+ATOM    740  CD2 DMS   185      29.830  18.030  10.710  1.00  0.000
+ATOM    741  SD  DMS   186      13.630   6.790   1.340  1.00  0.000
+ATOM    742  CD1 DMS   186      14.790   5.430   2.130  1.00  0.000
+ATOM    743  OD  DMS   186      14.150   7.170  -0.050  1.00  0.000
+ATOM    744  CD2 DMS   186      12.050   5.670   1.150  1.00  0.000
+ATOM    745  SD  DMS   187      26.240  27.580   3.620  1.00  0.000
+ATOM    746  CD1 DMS   187      24.940  26.200   3.190  1.00  0.000
+ATOM    747  OD  DMS   187      25.400  28.860   3.670  1.00  0.000
+ATOM    748  CD2 DMS   187      26.710  27.020   5.430  1.00  0.000
+ATOM    749  SD  DMS   188      19.590  19.130   7.310  1.00  0.000
+ATOM    750  CD1 DMS   188      18.380  17.690   6.810  1.00  0.000
+ATOM    751  OD  DMS   188      20.530  19.240   6.110  1.00  0.000
+ATOM    752  CD2 DMS   188      18.200  20.500   7.320  1.00  0.000
+ATOM    753  SD  DMS   189      25.580  16.620  16.920  1.00  0.000
+ATOM    754  CD1 DMS   189      26.140  14.990  16.020  1.00  0.000
+ATOM    755  OD  DMS   189      24.050  16.590  16.990  1.00  0.000
+ATOM    756  CD2 DMS   189      26.020  16.010  18.720  1.00  0.000
+ATOM    757  SD  DMS   190      27.150  26.320  24.440  1.00  0.000
+ATOM    758  CD1 DMS   190      26.800  27.650  25.810  1.00  0.000
+ATOM    759  OD  DMS   190      28.460  25.600  24.760  1.00  0.000
+ATOM    760  CD2 DMS   190      25.620  25.160  24.730  1.00  0.000
+ATOM    761  SD  DMS   191       2.810  14.960  26.650  1.00  0.000
+ATOM    762  CD1 DMS   191       3.760  14.720  28.330  1.00  0.000
+ATOM    763  OD  DMS   191       1.870  13.760  26.480  1.00  0.000
+ATOM    764  CD2 DMS   191       1.950  16.650  27.090  1.00  0.000
+ATOM    765  SD  DMS   192      24.730  29.020  13.050  1.00  0.000
+ATOM    766  CD1 DMS   192      26.060  30.100  13.990  1.00  0.000
+ATOM    767  OD  DMS   192      24.520  29.540  11.630  1.00  0.000
+ATOM    768  CD2 DMS   192      25.440  27.200  12.920  1.00  0.000
+ATOM    769  SD  DMS   193       2.730  23.830  22.880  1.00  0.000
+ATOM    770  CD1 DMS   193       2.620  25.230  24.230  1.00  0.000
+ATOM    771  OD  DMS   193       2.980  22.560  23.690  1.00  0.000
+ATOM    772  CD2 DMS   193       0.830  23.920  22.430  1.00  0.000
+ATOM    773  SD  DMS   194      15.940   0.350   1.560  1.00  0.000
+ATOM    774  CD1 DMS   194      16.700   0.270  -0.240  1.00  0.000
+ATOM    775  OD  DMS   194      14.610   1.040   1.240  1.00  0.000
+ATOM    776  CD2 DMS   194      15.540  -1.550   1.670  1.00  0.000
+ATOM    777  SD  DMS   195      14.840  17.810  20.270  1.00  0.000
+ATOM    778  CD1 DMS   195      13.320  18.000  19.060  1.00  0.000
+ATOM    779  OD  DMS   195      14.810  16.360  20.750  1.00  0.000
+ATOM    780  CD2 DMS   195      16.170  17.810  18.850  1.00  0.000
+ATOM    781  SD  DMS   196      12.000  14.320  23.190  1.00  0.000
+ATOM    782  CD1 DMS   196      10.090  14.650  23.400  1.00  0.000
+ATOM    783  OD  DMS   196      12.310  12.860  22.880  1.00  0.000
+ATOM    784  CD2 DMS   196      11.940  15.330  21.520  1.00  0.000
+ATOM    785  SD  DMS   197      21.740  15.070  18.890  1.00  0.000
+ATOM    786  CD1 DMS   197      22.760  15.980  20.280  1.00  0.000
+ATOM    787  OD  DMS   197      20.790  14.080  19.550  1.00  0.000
+ATOM    788  CD2 DMS   197      20.770  16.670  18.330  1.00  0.000
+ATOM    789  SD  DMS   198      14.250  20.290   4.650  1.00  0.000
+ATOM    790  CD1 DMS   198      14.790  21.890   3.670  1.00  0.000
+ATOM    791  OD  DMS   198      15.350  19.240   4.760  1.00  0.000
+ATOM    792  CD2 DMS   198      14.190  21.120   6.420  1.00  0.000
+ATOM    793  SD  DMS   199       7.880  19.220  21.150  1.00  0.000
+ATOM    794  CD1 DMS   199       6.680  17.780  20.620  1.00  0.000
+ATOM    795  OD  DMS   199       7.780  19.510  22.650  1.00  0.000
+ATOM    796  CD2 DMS   199       9.500  18.130  21.110  1.00  0.000
+ATOM    797  SD  DMS   200       8.770  25.220   1.040  1.00  0.000
+ATOM    798  CD1 DMS   200       7.260  23.990   1.080  1.00  0.000
+ATOM    799  OD  DMS   200       9.700  24.610  -0.010  1.00  0.000
+ATOM    800  CD2 DMS   200       7.870  26.710   0.140  1.00  0.000
+ATOM    801  SD  DMS   201       9.180  11.240  17.330  1.00  0.000
+ATOM    802  CD1 DMS   201       8.800   9.810  18.610  1.00  0.000
+ATOM    803  OD  DMS   201      10.440  12.040  17.650  1.00  0.000
+ATOM    804  CD2 DMS   201       9.840   9.810  16.180  1.00  0.000
+ATOM    805  SD  DMS   202      24.030  21.660  23.550  1.00  0.000
+ATOM    806  CD1 DMS   202      23.930  22.130  25.440  1.00  0.000
+ATOM    807  OD  DMS   202      25.240  22.470  23.090  1.00  0.000
+ATOM    808  CD2 DMS   202      24.560  19.790  23.760  1.00  0.000
+ATOM    809  SD  DMS   203      21.280  27.100  11.880  1.00  0.000
+ATOM    810  CD1 DMS   203      19.390  27.100  11.390  1.00  0.000
+ATOM    811  OD  DMS   203      21.280  27.120  13.410  1.00  0.000
+ATOM    812  CD2 DMS   203      21.800  25.260  11.520  1.00  0.000
+ATOM    813  SD  DMS   204      10.760  11.290  27.890  1.00  0.000
+ATOM    814  CD1 DMS   204      10.000  12.400  26.480  1.00  0.000
+ATOM    815  OD  DMS   204      10.330  11.690  29.300  1.00  0.000
+ATOM    816  CD2 DMS   204       9.600   9.770  27.480  1.00  0.000
+ATOM    817  SD  DMS   205      22.110  14.990  25.730  1.00  0.000
+ATOM    818  CD1 DMS   205      21.910  14.390  27.570  1.00  0.000
+ATOM    819  OD  DMS   205      20.810  15.760  25.450  1.00  0.000
+ATOM    820  CD2 DMS   205      23.510  16.300  26.060  1.00  0.000
+ATOM    821  SD  DMS   206      14.500  22.950   9.860  1.00  0.000
+ATOM    822  CD1 DMS   206      15.560  21.400  10.410  1.00  0.000
+ATOM    823  OD  DMS   206      14.970  23.270   8.440  1.00  0.000
+ATOM    824  CD2 DMS   206      12.900  21.840   9.840  1.00  0.000
+ATOM    825  SD  DMS   207       0.660   4.580  14.780  1.00  0.000
+ATOM    826  CD1 DMS   207       1.220   2.840  15.460  1.00  0.000
+ATOM    827  OD  DMS   207      -0.160   4.600  13.490  1.00  0.000
+ATOM    828  CD2 DMS   207      -0.440   5.150  16.280  1.00  0.000
+ATOM    829  SD  DMS   208      16.990   1.820   6.160  1.00  0.000
+ATOM    830  CD1 DMS   208      15.530   2.540   5.080  1.00  0.000
+ATOM    831  OD  DMS   208      16.310   0.900   7.170  1.00  0.000
+ATOM    832  CD2 DMS   208      17.900   0.770   4.780  1.00  0.000
+END

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dna-rna-1.3.link

@@ -0,0 +1,88 @@
+remarks file toppar/dna-rna.link
+remarks macro to define standard nucleic acid links and termini
+remarks this file has both 3' and 5' terminii without phosphate groups
+remarks
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+checkversion 1.3
+
+link  nuc  head - DA  tail + DA end
+link  nuc  head - DA  tail + DC end
+link  nuc  head - DA  tail + DG end
+link  nuc  head - DA  tail + DT end
+link  nuc  head - DA  tail + DJ end
+
+link  nuc  head - DC  tail + DA end
+link  nuc  head - DC  tail + DC end
+link  nuc  head - DC  tail + DG end
+link  nuc  head - DC  tail + DT end
+link  nuc  head - DC  tail + DJ end
+
+link  nuc  head - DG  tail + DA end
+link  nuc  head - DG  tail + DC end
+link  nuc  head - DG  tail + DG end
+link  nuc  head - DG  tail + DT end
+link  nuc  head - DG  tail + DJ end
+
+link  nuc  head - DT  tail + DA end
+link  nuc  head - DT  tail + DC end
+link  nuc  head - DT  tail + DG end
+link  nuc  head - DT  tail + DT end
+link  nuc  head - DT  tail + DJ end
+
+link  nuc  head - DJ  tail + DA end
+link  nuc  head - DJ  tail + DC end
+link  nuc  head - DJ  tail + DG end
+link  nuc  head - DJ  tail + DT end
+link  nuc  head - DJ  tail + DJ end
+
+
+link  nuc  head - A  tail + A end
+link  nuc  head - A  tail + C end
+link  nuc  head - A  tail + G end
+link  nuc  head - A  tail + U end
+
+link  nuc  head - C  tail + A end
+link  nuc  head - C  tail + C end
+link  nuc  head - C  tail + G end
+link  nuc  head - C  tail + U end
+
+link  nuc  head - G  tail + A end
+link  nuc  head - G  tail + C end
+link  nuc  head - G  tail + G end
+link  nuc  head - G  tail + U end
+
+link  nuc  head - U  tail + A end
+link  nuc  head - U  tail + C end
+link  nuc  head - U  tail + G end
+link  nuc  head - U  tail + U end
+
+
+
+first 5ter tail + a end
+first 5ter tail + c end
+first 5ter tail + g end
+first 5ter tail + u end
+
+first 5ter tail + da end
+first 5ter tail + dc end
+first 5ter tail + dg end
+first 5ter tail + dt end
+first 5ter tail + dj end
+
+
+last  3ter head - a end
+last  3ter head - c end
+last  3ter head - g end
+last  3ter head - u end
+
+last  3ter head - da end
+last  3ter head - dc end
+last  3ter head - dg end
+last  3ter head - dt end
+last  3ter head - dj end
+
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p-break.top

@@ -0,0 +1,19 @@
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+
+PRESidue DNCG
+   ! patch for deletion of nucleic acid linkage
+   ! that are too long to exist
+  
+  DELETE BOND +BB3 -BB1
+  DELETE ANGLE -BB2 -BB3 +BB1
+  DELETE ANGLE -BB3 +BB1 +BB2
+  DELETE DIHEdral -BB1 -BB2 -BB3 +BB1
+  DELETE DIHEdral -BB2 -BB3 +BB1 +BB2
+  DELETE DIHEdral -BB3 +BB1 +BB2 +BB3
+  DELETE ANGLE -SC1 -BB3 +BB1
+
+END {DNCG}
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.link

@@ -0,0 +1,48 @@
+remarks this is a macro to define cg nucleid acid links
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+checkversion 1.3
+
+link nuc head - DA tail + DA end
+link nuc head - DA tail + DC end
+link nuc head - DA tail + DG end
+link nuc head - DA tail + DT end
+
+link nuc head - DC tail + DA end
+link nuc head - DC tail + DC end
+link nuc head - DC tail + DG end
+link nuc head - DC tail + DT end
+
+link nuc head - DG tail + DA end
+link nuc head - DG tail + DC end
+link nuc head - DG tail + DG end
+link nuc head - DG tail + DT end
+
+link nuc head - DT tail + DA end
+link nuc head - DT tail + DC end
+link nuc head - DT tail + DG end
+link nuc head - DT tail + DT end
+
+link nuc head - A tail + A end
+link nuc head - A tail + C end
+link nuc head - A tail + G end
+link nuc head - A tail + U end
+
+link nuc head - C tail + A end
+link nuc head - C tail + C end
+link nuc head - C tail + G end
+link nuc head - C tail + U end
+
+link nuc head - G tail + A end
+link nuc head - G tail + C end
+link nuc head - G tail + G end
+link nuc head - G tail + U end
+
+link nuc head - U tail + A end
+link nuc head - U tail + C end
+link nuc head - U tail + G end
+link nuc head - U tail + U end
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.param

@@ -0,0 +1,1467 @@
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+
+BOND TNS4 TNS2	500.000	3.220
+BOND TNS4 NH6	500.000	3.220
+BOND NH5 TNS2	500.000	3.220
+BOND NH5 NH6	500.000	3.220
+BOND GNS3 GNS4	500.000	2.950
+BOND GNS3 NH4	500.000	2.950
+BOND NH3 GNS4	500.000	2.950
+BOND NH3 NH4	500.000	2.950
+BOND NB1 NB2	47.870	3.600
+BOND ANS1 ANS3	500.000	2.660
+BOND ANS1 NH2	500.000	2.660
+BOND NH1 ANS3	500.000	2.660
+BOND NH1 NH2	500.000	2.660
+BOND CNS4 CNS3	500.000	2.850
+BOND CNS4 NH8	500.000	2.850
+BOND NH7 CNS3	500.000	2.850
+BOND NH7 NH8	500.000	2.850
+BOND NB3 ANS1	71.805	3.000
+BOND NB3 GNS1	71.805	3.000
+BOND NB3 CNS1	71.805	2.700
+BOND TNS2 TNS1	500.000	2.650
+BOND NH6 TNS1	500.000	2.650
+BOND GNS2 GNS1	500.000	1.610
+BOND ANS1 ANS2	47.870	3.260
+BOND NH1 ANS2	47.870	3.260
+BOND CNS3 CNS1	500.000	2.680
+BOND NH8 CNS1	500.000	2.680
+BOND NB2 NB3	191.479	1.980
+BOND ANS1 ANS1	500.000	2.290
+BOND ANS1 NH1	500.000	2.290
+BOND CNS1 CNS4	500.000	2.200
+BOND CNS1 NH7	500.000	2.200
+BOND ANS3 ANS2	500.000	2.880
+BOND NH2 ANS2	500.000	2.880
+BOND GNS1 GNS3	500.000	2.950
+BOND GNS1 NH3	500.000	2.950
+BOND GNS3 GNS2	47.870	3.890
+BOND NH3 GNS2	47.870	3.890
+BOND TNS1 TNS4	500.000	2.170
+BOND TNS1 NH5	500.000	2.170
+BOND NB3 TNS1	71.805	2.700
+BOND NB3 NB1	23.935	3.530
+BOND GNS4 GNS2	500.000	2.850
+BOND NH4 GNS2	500.000	2.850
+BOND ANS2 ANS1	500.000	1.620
+BOND URS4 URS2	500.000	2.890
+BOND URS4 RH6	500.000	2.890
+BOND RH5 URS2	500.000	2.890
+BOND RH5 RH6	500.000	2.890
+BOND GRS3 GRS4	500.000	2.910
+BOND GRS3 RH4	500.000	2.910
+BOND RH3 GRS4	500.000	2.910
+BOND RH3 RH4	500.000	2.910
+BOND RNB1 RNB2	47.870	3.630
+BOND ARS1 ARS2	500.000	2.630
+BOND ARS1 RH2	500.000	2.630
+BOND RH1 ARS2	500.000	2.630
+BOND RH1 RH2	500.000	2.630
+BOND CRS4 CRS3	500.000	2.810
+BOND CRS4 RH8	500.000	2.810
+BOND RH7 CRS3	500.000	2.810
+BOND RH7 RH8	500.000	2.810
+BOND RNB3 ARS1	67.018	2.930
+BOND RNB3 GRS1	47.870	2.920
+BOND RNB3 CRS1	26.328	2.800
+BOND URS2 URS1	500.000	2.760
+BOND RH6 URS1	500.000	2.760
+BOND GRS2 GRS1	500.000	1.620
+BOND ARS1 ARS3	95.740	3.350
+BOND RH1 ARS3	95.740	3.350
+BOND CRS3 CRS1	500.000	2.670
+BOND RH8 CRS1	500.000	2.670
+BOND RNB2 RNB3	95.740	2.020
+BOND CRS1 CRS4	500.000	2.240
+BOND CRS1 RH7	500.000	2.240
+BOND ARS2 ARS3	500.000	2.990
+BOND RH2 ARS3	500.000	2.990
+BOND URS1 URS4	500.000	2.240
+BOND URS1 RH5	500.000	2.240
+BOND GRS1 GRS3	500.000	2.960
+BOND GRS1 RH3	500.000	2.960
+BOND GRS3 GRS2	95.740	3.850
+BOND RH3 GRS2	95.740	3.850
+BOND ARS1 ARS1	500.000	2.340
+BOND ARS1 RH1	500.000	2.340
+BOND RNB3 RNB1	23.935	3.540
+BOND GRS4 GRS2	500.000	2.960
+BOND RH4 GRS2	500.000	2.960
+BOND RNB3 URS1	43.083	2.860
+BOND ARS3 ARS1	500.000	1.620
+ANGLE NB2 TNS1 TNS2	95.74	145
+ANGLE NB2 TNS1 NH6	95.74	145
+ANGLE NB2 NB3 CNS1	50.26	95
+ANGLE TNS4 TNS2 TNS1	23.93	42
+ANGLE TNS4 NH6 TNS1	23.93	42
+ANGLE NH5 TNS2 TNS1	23.93	42
+ANGLE NH5 NH6 TNS1	23.93	42
+ANGLE NB3 TNS1 TNS4	71.80	107
+ANGLE NB3 TNS1 NH5	71.80	107
+ANGLE NB3 CNS1 CNS4	71.80	95
+ANGLE NB3 CNS1 NH7	71.80	95
+ANGLE ANS1 ANS1 ANS3	47.87	85
+ANGLE ANS1 ANS1 NH2	47.87	85
+ANGLE ANS1 NH1 ANS3	47.87	85
+ANGLE ANS1 NH1 NH2	47.87	85
+ANGLE GNS3 GNS1 GNS2	47.87	125
+ANGLE NH3 GNS1 GNS2	47.87	125
+ANGLE NB3 GNS1 GNS2	59.84	130
+ANGLE ANS1 NB3 NB1	47.87	158
+ANGLE ANS3 ANS2 ANS1	47.87	98
+ANGLE NH2 ANS2 ANS1	47.87	98
+ANGLE NB2 NB3 GNS1	59.84	94
+ANGLE TNS1 NB3 NB1	7.18	180
+ANGLE NB3 ANS1 ANS1	47.87	160
+ANGLE NB3 ANS1 NH1	47.87	160
+ANGLE CNS1 CNS4 CNS3	47.87	61
+ANGLE CNS1 CNS4 NH8	47.87	61
+ANGLE CNS1 NH7 CNS3	47.87	61
+ANGLE CNS1 NH7 NH8	47.87	61
+ANGLE TNS1 TNS4 TNS2	23.93	55
+ANGLE TNS1 TNS4 NH6	23.93	55
+ANGLE TNS1 NH5 TNS2	23.93	55
+ANGLE TNS1 NH5 NH6	23.93	55
+ANGLE NB3 NB1 NB2	17.95	106
+ANGLE NB3 GNS1 GNS3	71.80	137
+ANGLE NB3 GNS1 NH3	71.80	137
+ANGLE NB2 NB3 TNS1	52.66	92
+ANGLE GNS1 NB3 NB1	35.90	157
+ANGLE NB1 NB2 NB3	47.87	110
+ANGLE ANS1 ANS1 ANS2	47.87	125
+ANGLE NH1 ANS1 ANS2	47.87	125
+ANGLE CNS4 CNS1 CNS3	47.87	71
+ANGLE CNS4 CNS1 NH8	47.87	71
+ANGLE NH7 CNS1 CNS3	47.87	71
+ANGLE NH7 CNS1 NH8	47.87	71
+ANGLE TNS4 TNS1 TNS2	23.93	83
+ANGLE TNS4 TNS1 NH6	23.93	83
+ANGLE NH5 TNS1 TNS2	23.93	83
+ANGLE NH5 TNS1 NH6	23.93	83
+ANGLE GNS4 GNS2 GNS1	47.87	94
+ANGLE NH4 GNS2 GNS1	47.87	94
+ANGLE NB2 NB3 ANS1	59.84	94
+ANGLE NB2 CNS1 CNS3	119.67	150
+ANGLE NB2 CNS1 NH8	119.67	150
+ANGLE NB2 NB3 NB1	35.90	102
+ANGLE ANS1 ANS3 ANS2	47.87	74
+ANGLE ANS1 NH2 ANS2	47.87	74
+ANGLE NH1 ANS3 ANS2	47.87	74
+ANGLE NH1 NH2 ANS2	47.87	74
+ANGLE GNS1 GNS3 GNS4	47.87	69
+ANGLE GNS1 GNS3 NH4	47.87	69
+ANGLE GNS1 NH3 GNS4	47.87	69
+ANGLE GNS1 NH3 NH4	47.87	69
+ANGLE GNS3 GNS4 GNS2	47.87	84
+ANGLE GNS3 NH4 GNS2	47.87	84
+ANGLE NH3 GNS4 GNS2	47.87	84
+ANGLE NH3 NH4 GNS2	47.87	84
+ANGLE CNS1 NB3 NB1	7.18	180
+ANGLE NB3 ANS1 ANS2	47.87	140
+ANGLE CNS4 CNS3 CNS1	47.87	47
+ANGLE CNS4 NH8 CNS1	47.87	47
+ANGLE NH7 CNS3 CNS1	47.87	47
+ANGLE NH7 NH8 CNS1	47.87	47
+ANGLE RNB2 RNB3 URS1	53.85	95
+ANGLE RNB2 RNB3 CRS1	55.05	94
+ANGLE RNB3 CRS1 CRS4	40.69	103
+ANGLE RNB3 CRS1 RH7	40.69	103
+ANGLE ARS1 ARS1 ARS2	47.87	87
+ANGLE ARS1 ARS1 RH2	47.87	87
+ANGLE ARS1 RH1 ARS2	47.87	87
+ANGLE ARS1 RH1 RH2	47.87	87
+ANGLE GRS3 GRS1 GRS2	47.87	117
+ANGLE RH3 GRS1 GRS2	47.87	117
+ANGLE RNB3 GRS1 GRS2	28.72	137
+ANGLE ARS1 RNB3 RNB1	3.59	160
+ANGLE ARS2 ARS3 ARS1	47.87	92
+ANGLE RH2 ARS3 ARS1	47.87	92
+ANGLE RNB2 RNB3 GRS1	62.23	103
+ANGLE URS4 URS1 URS2	23.93	83
+ANGLE URS4 URS1 RH6	23.93	83
+ANGLE RH5 URS1 URS2	23.93	83
+ANGLE RH5 URS1 RH6	23.93	83
+ANGLE RNB3 ARS1 ARS1	21.54	153
+ANGLE RNB3 ARS1 RH1	21.54	153
+ANGLE CRS1 CRS4 CRS3	47.87	61
+ANGLE CRS1 CRS4 RH8	47.87	61
+ANGLE CRS1 RH7 CRS3	47.87	61
+ANGLE CRS1 RH7 RH8	47.87	61
+ANGLE RNB3 RNB1 RNB2	17.95	93
+ANGLE URS1 URS4 URS2	23.93	55
+ANGLE URS1 URS4 RH6	23.93	55
+ANGLE URS1 RH5 URS2	23.93	55
+ANGLE URS1 RH5 RH6	23.93	55
+ANGLE RNB3 GRS1 GRS3	19.15	129
+ANGLE RNB3 GRS1 RH3	19.15	129
+ANGLE URS1 RNB3 RNB1	1.20	180
+ANGLE GRS1 RNB3 RNB1	4.79	170
+ANGLE RNB1 RNB2 RNB3	41.89	117
+ANGLE ARS1 ARS1 ARS3	47.87	115
+ANGLE RH1 ARS1 ARS3	47.87	115
+ANGLE CRS4 CRS1 CRS3	47.87	71
+ANGLE CRS4 CRS1 RH8	47.87	71
+ANGLE RH7 CRS1 CRS3	47.87	71
+ANGLE RH7 CRS1 RH8	47.87	71
+ANGLE RNB2 URS1 URS2	23.93	155
+ANGLE RNB2 URS1 RH6	23.93	155
+ANGLE GRS4 GRS2 GRS1	47.87	96
+ANGLE RH4 GRS2 GRS1	47.87	96
+ANGLE URS4 URS2 URS1	23.93	42
+ANGLE URS4 RH6 URS1	23.93	42
+ANGLE RH5 URS2 URS1	23.93	42
+ANGLE RH5 RH6 URS1	23.93	42
+ANGLE RNB2 RNB3 ARS1	62.23	101
+ANGLE RNB2 CRS1 CRS3	23.93	155
+ANGLE RNB2 CRS1 RH8	23.93	155
+ANGLE RNB2 RNB3 RNB1	25.13	95
+ANGLE ARS1 ARS2 ARS3	47.87	74
+ANGLE ARS1 RH2 ARS3	47.87	74
+ANGLE RH1 ARS2 ARS3	47.87	74
+ANGLE RH1 RH2 ARS3	47.87	74
+ANGLE GRS1 GRS3 GRS4	47.87	72
+ANGLE GRS1 GRS3 RH4	47.87	72
+ANGLE GRS1 RH3 GRS4	47.87	72
+ANGLE GRS1 RH3 RH4	47.87	72
+ANGLE GRS3 GRS4 GRS2	47.87	84
+ANGLE GRS3 RH4 GRS2	47.87	84
+ANGLE RH3 GRS4 GRS2	47.87	84
+ANGLE RH3 RH4 GRS2	47.87	84
+ANGLE RNB3 URS1 URS4	47.87	99
+ANGLE RNB3 URS1 RH5	47.87	99
+ANGLE CRS1 RNB3 RNB1	0.12	130
+ANGLE RNB3 ARS1 ARS3	44.28	135
+ANGLE CRS4 CRS3 CRS1	47.87	47
+ANGLE CRS4 RH8 CRS1	47.87	47
+ANGLE RH7 CRS3 CRS1	47.87	47
+ANGLE RH7 RH8 CRS1	47.87	47
+DIHEdral NB2 NB3 ANS1 ANS2	0.04	2	98
+DIHEdral NB1 NB2 NB3 TNS1	0.10	2	-75
+DIHEdral NB2 NB3 CNS1 CNS3	0.12	2	-142
+DIHEdral NB2 NB3 CNS1 NH8	0.12	2	-142
+DIHEdral NB2 NB3 GNS1 GNS2	0.04	2	92
+DIHEdral NB2 NB3 GNS1 GNS3	0.00	2	-117
+DIHEdral NB2 NB3 GNS1 NH3	0.00	2	-117
+DIHEdral NB2 NB3 TNS1 TNS2	0.16	2	-145
+DIHEdral NB2 NB3 TNS1 NH6	0.16	2	-145
+DIHEdral NB2 NB3 ANS1 ANS1	0.00	2	-116
+DIHEdral NB2 NB3 ANS1 NH1	0.00	2	-116
+DIHEdral NB1 NB2 NB3 GNS1	0.05	2	-90
+DIHEdral NB3 NB1 NB2 NB3	0.00	9	160
+DIHEdral NB2 NB3 NB1 NB2	0.00	1	1803
+DIHEdral NB1 NB2 NB3 ANS1	0.05	2	-90
+DIHEdral NB2 NB3 TNS1 TNS4	0.04	2	-110
+DIHEdral NB2 NB3 TNS1 NH5	0.04	2	-110
+DIHEdral NB1 NB2 NB3 NB1	0.06	2	95
+DIHEdral NB2 NB3 CNS1 CNS4	0.05	2	-90
+DIHEdral NB2 NB3 CNS1 NH7	0.05	2	-90
+DIHEdral NB1 NB2 NB3 CNS1	0.06	2	-78
+DIHEdral RNB2 RNB3 ARS1 ARS3	0.00	2	80
+DIHEdral ARS1 ARS1 ARS2 ARS3	0.02	2	0
+DIHEdral ARS1 ARS1 RH2 ARS3	0.02	2	0
+DIHEdral ARS1 RH1 ARS2 ARS3	0.02	2	0
+DIHEdral ARS1 RH1 RH2 ARS3	0.02	2	0
+DIHEdral RNB2 RNB3 URS1 URS4	0.01	2	180
+DIHEdral RNB2 RNB3 URS1 RH5	0.01	2	180
+DIHEdral RNB2 RNB3 GRS1 GRS2	0.01	1	0
+DIHEdral RNB2 RNB3 GRS1 GRS3	0.01	2	180
+DIHEdral RNB2 RNB3 GRS1 RH3	0.01	2	180
+DIHEdral RNB2 RNB3 URS1 URS2	0.00	1	0
+DIHEdral RNB2 RNB3 URS1 RH6	0.00	1	0
+DIHEdral RNB2 RNB3 ARS1 ARS1	0.00	2	180
+DIHEdral RNB2 RNB3 ARS1 RH1	0.00	2	180
+DIHEdral RNB1 RNB2 RNB3 GRS1	0.00	1	-20
+DIHEdral RNB3 RNB1 RNB2 RNB3	0.00	9	10
+DIHEdral GRS1 GRS3 GRS4 GRS2	0.02	2	0
+DIHEdral GRS1 GRS3 RH4 GRS2	0.02	2	0
+DIHEdral GRS1 RH3 GRS4 GRS2	0.02	2	0
+DIHEdral GRS1 RH3 RH4 GRS2	0.02	2	0
+DIHEdral RNB2 RNB3 RNB1 RNB2	0.00	1	0
+DIHEdral RNB1 RNB2 RNB3 ARS1	0.00	2	180
+DIHEdral RNB1 RNB2 RNB3 RNB1	0.01	2	0
+DIHEdral RNB2 RNB3 CRS1 CRS4	0.00	1	0
+DIHEdral RNB2 RNB3 CRS1 RH7	0.00	1	0
+DIHEdral RNB1 RNB2 RNB3 URS1	0.00	1	0
+DIHEdral RNB1 RNB2 RNB3 CRS1	0.00	2	-130
+NONBONded	RH8	3.200	0.8	3.200	0.8
+NONBONded	GRS1	3.200	0.6	3.200	0.6
+NONBONded	RH1	3.200	0.6	3.200	0.6
+NONBONded	RNB3	4.300	0.8	4.300	0.8
+NONBONded	RH3	3.200	0.5	3.200	0.5
+NONBONded	RH2	3.200	0.6	3.200	0.6
+NONBONded	RH5	3.200	1.1	3.200	1.1
+NONBONded	RH4	3.200	0.5	3.200	0.5
+NONBONded	RH7	3.200	0.8	3.200	0.8
+NONBONded	RH6	3.200	1.0	3.200	1.0
+NONBONded	CRS1	3.200	0.6	3.200	0.6
+NONBONded	ARS1	3.200	0.6	3.200	0.6
+NONBONded	ARS2	3.200	0.8	3.200	0.8
+NONBONded	ARS3	3.200	0.7	3.200	0.7
+NONBONded	RNB2	4.300	0.6	4.300	0.6
+NONBONded	CRS3	3.200	0.8	3.200	0.8
+NONBONded	GNS2	3.200	0.7	3.200	0.7
+NONBONded	GNS3	3.200	0.8	3.200	0.8
+NONBONded	GNS1	3.200	0.6	3.200	0.6
+NONBONded	GNS4	3.200	0.8	3.200	0.8
+NONBONded	URS1	3.200	0.6	3.200	0.6
+NONBONded	TNS2	3.200	0.7	3.200	0.7
+NONBONded	TNS1	3.200	0.6	3.200	0.6
+NONBONded	URS2	3.200	0.7	3.200	0.7
+NONBONded	TNS4	3.200	0.8	3.200	0.8
+NONBONded	RNB1	4.700	0.8	4.700	0.8
+NONBONded	CRS4	3.200	0.8	3.200	0.8
+NONBONded	NB3	4.300	0.6	4.300	0.6
+NONBONded	NB2	4.300	0.6	4.300	0.6
+NONBONded	NB1	4.700	0.8	4.700	0.8
+NONBONded	URS4	3.200	0.8	3.200	0.8
+NONBONded	GRS4	3.200	0.8	3.200	0.8
+NONBONded	NH5	3.200	1.1	3.200	1.1
+NONBONded	NH4	3.200	0.5	3.200	0.5
+NONBONded	NH7	3.200	0.8	3.200	0.8
+NONBONded	NH6	3.200	1.0	3.200	1.0
+NONBONded	NH1	3.200	0.6	3.200	0.6
+NONBONded	NH3	3.200	0.5	3.200	0.5
+NONBONded	NH2	3.200	0.6	3.200	0.6
+NONBONded	NH8	3.200	0.8	3.200	0.8
+NONBONded	GRS3	3.200	0.8	3.200	0.8
+NONBONded	CNS4	3.200	0.8	3.200	0.8
+NONBONded	GRS2	3.200	0.7	3.200	0.7
+NONBONded	CNS3	3.200	0.8	3.200	0.8
+NONBONded	CNS1	3.200	0.6	3.200	0.6
+NONBONded	ANS1	3.200	0.6	3.200	0.6
+NONBONded	ANS2	3.200	0.7	3.200	0.7
+NONBONded	ANS3	3.200	0.8	3.200	0.8
+NBFIx	RH8	GRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	RH1	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH8	RNB3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RH8	RH3	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH8	RH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH8	RH5	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH8	RH4	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH8	RH7	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH8	RH6	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH8	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH8	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH8	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	RH8	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH8	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH8	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	NH5	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH8	NH4	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH8	NH7	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH8	NH6	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH8	NH1	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH8	NH3	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH8	NH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH8	NH8	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH8	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH8	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH8	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS1	RH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	RNB3	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	GRS1	RH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	CRS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	ARS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	ARS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	ARS3	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	GRS1	CRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	GNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	GNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	GNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	GRS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	GRS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	GRS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	GRS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	RNB3	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RH1	RH3	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	RH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH1	RH5	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH1	RH4	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	RH7	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH1	RH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	CRS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	ARS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	ARS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	ARS3	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RH1	CRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	GNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	GNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	GNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RH1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	RH1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RH1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RH1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	NH5	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH1	NH4	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	NH7	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH1	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	NH1	2538745.295	2364.391	2538745.295	2364.391
+NBFIx	RH1	NH3	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH1	NH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH1	NH8	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RNB3	RH3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RH2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RH5	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RH4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RH7	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RH6	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	CRS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	ARS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	ARS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	ARS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	CRS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GNS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GNS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	GNS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	URS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	TNS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	TNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	URS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	TNS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB3	CRS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	RNB3	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB3	URS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GRS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH5	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH7	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH6	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	NH3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	NH8	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GRS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	CNS4	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	GRS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	CNS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	CNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	ANS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB3	ANS2	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RNB3	ANS3	129118002.815	20425.658	129118002.815	20425.658
+NBFIx	RH3	RH2	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH3	RH5	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH3	RH4	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	RH3	RH7	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH3	RH6	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH3	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH3	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH3	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	RH3	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH3	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH3	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	NH5	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH3	NH4	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	RH3	NH7	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH3	NH6	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH3	NH1	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH3	NH3	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	RH3	NH2	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH3	NH8	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH3	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	RH5	4967110.360	4625.982	4967110.360	4625.982
+NBFIx	RH2	RH4	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH2	RH7	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH2	RH6	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH2	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH2	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH2	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	RH2	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH2	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH2	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	NH5	4967110.360	4625.982	4967110.360	4625.982
+NBFIx	RH2	NH4	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH2	NH7	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH2	NH6	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH2	NH1	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH2	NH3	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH2	NH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH2	NH8	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH2	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	RH4	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH5	RH7	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH5	RH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH5	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH5	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	RNB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH5	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	RH5	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH5	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH5	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	NH5	4967110.360	4625.982	4967110.360	4625.982
+NBFIx	RH5	NH4	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH5	NH7	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH5	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH5	NH1	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH5	NH3	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH5	NH2	4967110.360	4625.982	4967110.360	4625.982
+NBFIx	RH5	NH8	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH5	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH5	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH5	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	RH7	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH4	RH6	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH4	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH4	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	RNB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH4	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	RH4	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH4	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH4	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	NH5	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH4	NH4	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	RH4	NH7	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH4	NH6	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH4	NH1	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH4	NH3	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	RH4	NH2	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH4	NH8	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	RH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH7	CRS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	ARS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH7	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	RNB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH7	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	RH7	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RH7	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RH7	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	NH5	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH7	NH4	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	RH7	NH7	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH7	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH7	NH1	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH7	NH3	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	RH7	NH2	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH7	NH8	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	RH7	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH7	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH7	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	CRS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	ARS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	ARS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	ARS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RH6	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	GNS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	TNS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	URS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH6	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	RH6	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RH6	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RH6	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	NH5	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH6	NH4	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	RH6	NH7	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH6	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH6	NH1	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	RH6	NH3	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	RH6	NH2	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH6	NH8	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	RH6	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RH6	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	RH6	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	RH6	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS1	ARS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	ARS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	ARS3	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	CRS1	CRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	GNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	GNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	GNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	CRS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	CRS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	CRS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	CRS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CRS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	ARS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	ARS3	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	ARS1	CRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	GNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	GNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	GNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	ARS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	ARS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	ARS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	ARS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	ARS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	RNB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	ARS2	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	ARS2	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	ARS2	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	ARS2	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	ARS2	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS2	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	RNB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	ARS3	CRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	GNS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	TNS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	URS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	ARS3	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	ARS3	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	ARS3	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	ARS3	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH6	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	ARS3	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ARS3	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ARS3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RNB2	CRS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	GNS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	GNS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	GNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	GNS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	URS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	TNS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	TNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	URS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	TNS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB2	CRS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	RNB2	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB2	URS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	GRS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH5	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH7	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH6	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	NH1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	NH3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	NH8	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	GRS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	CNS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	GRS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	CNS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	RNB2	CNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	ANS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	ANS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	RNB2	ANS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	CRS3	GNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	CRS3	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	CRS3	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	CRS3	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	CRS3	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	GNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	GNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	TNS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS2	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	URS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS2	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	GNS2	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	GNS2	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	GNS2	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	GNS2	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH6	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS2	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS2	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS2	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	GNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	GNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	GNS3	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	GNS3	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	GNS3	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	GNS3	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS1	GNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	URS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	GNS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	GNS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	GNS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	GNS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GNS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	URS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	TNS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	TNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	URS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	RNB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	GNS4	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	GNS4	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	GNS4	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	GNS4	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GNS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GNS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS1	TNS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	URS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	URS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	URS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	URS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS2	TNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS2	URS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS2	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	TNS2	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	TNS2	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	TNS2	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	TNS2	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH6	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS2	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS2	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS2	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS2	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS2	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS1	URS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	TNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	RNB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	TNS1	CRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NB3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	TNS1	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	TNS1	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	TNS1	URS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	GRS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH5	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH7	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH6	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	NH3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	NH8	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	TNS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS2	TNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	RNB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	URS2	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	URS2	NB2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	URS2	NB1	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	URS2	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH6	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS2	NH1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS2	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS2	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS2	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	URS2	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	RNB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	TNS4	CRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	TNS4	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	TNS4	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	TNS4	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS4	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	TNS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	TNS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	RNB1	CRS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	NB3	255854869.460	23735.946	255854869.460	23735.946
+NBFIx	RNB1	NB2	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB1	NB1	389344366.569	36119.917	389344366.569	36119.917
+NBFIx	RNB1	URS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	GRS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	NH5	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	NH4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	NH7	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	NH6	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	NH1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB1	NH3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	NH2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	NH8	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	GRS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	CNS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	RNB1	GRS2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	CNS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	CNS1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB1	ANS1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	RNB1	ANS2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	RNB1	ANS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	CRS4	NB3	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	CRS4	NB2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	CRS4	NB1	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	CRS4	URS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS4	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CRS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CRS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NB3	NB2	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	NB1	255854869.460	23735.946	255854869.460	23735.946
+NBFIx	NB3	URS4	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	GRS4	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	NH5	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	NH4	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	NH7	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	NH6	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	NH1	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	NH3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	NH2	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	NH8	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	GRS3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	CNS4	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	GRS2	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	CNS3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	CNS1	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	ANS1	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB3	ANS2	77470801.689	12255.395	77470801.689	12255.395
+NBFIx	NB3	ANS3	88947957.495	14071.009	88947957.495	14071.009
+NBFIx	NB2	NB1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	NB2	URS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	GRS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH5	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH7	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH6	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	NH1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	NH3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH2	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	NH8	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	GRS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	CNS4	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	GRS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	CNS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB2	CNS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	ANS1	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	ANS2	100425113.301	15886.623	100425113.301	15886.623
+NBFIx	NB2	ANS3	114771558.058	18156.141	114771558.058	18156.141
+NBFIx	NB1	URS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	GRS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	NH5	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	NH4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	NH7	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	NH6	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	NH1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	NB1	NH3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	NH2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	NH8	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	GRS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	CNS4	556206237.956	51599.882	556206237.956	51599.882
+NBFIx	NB1	GRS2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	CNS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	CNS1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	NB1	ANS1	444964990.365	41279.906	444964990.365	41279.906
+NBFIx	NB1	ANS2	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	NB1	ANS3	500585614.160	46439.894	500585614.160	46439.894
+NBFIx	URS4	GRS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS4	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	URS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	URS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH5	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH7	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH6	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS4	NH3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	NH8	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	NH4	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	NH5	NH7	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	NH5	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH5	NH1	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	NH5	NH3	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	NH5	NH2	4967110.360	4625.982	4967110.360	4625.982
+NBFIx	NH5	NH8	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH5	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH5	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH5	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH5	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	NH7	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	NH4	NH6	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	NH4	NH1	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH4	NH3	2207604.604	2055.992	2207604.604	2055.992
+NBFIx	NH4	NH2	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH4	NH8	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	NH4	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	NH6	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH7	NH1	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	NH7	NH3	7174714.964	6681.974	7174714.964	6681.974
+NBFIx	NH7	NH2	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	NH7	NH8	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	NH7	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH7	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH7	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH7	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH6	NH1	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH6	NH3	3421787.137	3186.788	3421787.137	3186.788
+NBFIx	NH6	NH2	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	NH6	NH8	5519011.511	5139.980	5519011.511	5139.980
+NBFIx	NH6	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH6	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH6	GRS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH6	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH6	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH6	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH6	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH6	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH1	NH3	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH1	NH2	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	NH1	NH8	3863308.058	3597.986	3863308.058	3597.986
+NBFIx	NH1	GRS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH1	CNS4	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH1	GRS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH1	CNS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH1	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	NH1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH3	NH2	4415209.209	4111.984	4415209.209	4111.984
+NBFIx	NH3	NH8	6843574.273	6373.575	6843574.273	6373.575
+NBFIx	NH3	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH3	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	NH8	2980266.216	2775.589	2980266.216	2775.589
+NBFIx	NH2	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH2	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH2	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	GRS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH8	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	NH8	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	NH8	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS3	CNS4	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS3	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS3	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS4	GRS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS4	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS4	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CNS4	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CNS4	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS4	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS2	CNS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	GRS2	CNS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS2	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	GRS2	ANS2	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	GRS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS3	CNS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CNS3	ANS1	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	CNS3	ANS2	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS3	ANS3	3725332.770	3469.487	3725332.770	3469.487
+NBFIx	CNS1	ANS1	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CNS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	CNS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ANS1	ANS2	2897481.043	2698.490	2897481.043	2698.490
+NBFIx	ANS1	ANS3	3311406.906	3083.988	3311406.906	3083.988
+NBFIx	ANS2	ANS3	3725332.770	3469.487	3725332.770	3469.487
+
+
+set message=$old_message echo=$old_echo end

.venv_haddock/lib/python3.12/site-packages/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.top

@@ -0,0 +1,448 @@
+!-----------------------------------------------------------------------------!
+! Topology file for CG nucleic acid based on martinize script and parameters  !
+! Authors: Rodrigo Honorato & Jorge Roel, MAY-2018                            !
+!-----------------------------------------------------------------------------!
+
+set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result)
+set message=off echo=off end
+
+!------------!
+!  Backbone  !
+!------------!
+! DNA
+MASS NB1 72.00
+MASS NB2 45.00
+MASS NB3 45.00
+
+! RNA
+MASS RNB1 72.00 
+MASS RNB2 45.00
+MASS RNB3 45.00 ! MARTINI bead SNda
+
+!------------!
+! Sidechains !
+!------------!
+
+! DA 
+MASS ANS1 45.00
+MASS ANS2 45.00
+MASS ANS3 45.00
+
+! A 
+MASS ARS1 45.00
+MASS ARS2 45.00
+MASS ARS3 45.00
+
+! DC
+MASS CNS4 45.00
+MASS CNS3 45.00
+MASS CNS1 45.00
+
+! C
+MASS CRS1 45.00
+MASS CRS4 45.00
+MASS CRS3 45.00
+
+! DG
+MASS GNS2 45.00
+MASS GNS3 45.00
+MASS GNS1 45.00
+MASS GNS4 45.00
+
+! G
+MASS GRS1 45.00
+MASS GRS3 45.00
+MASS GRS4 45.00
+MASS GRS2 45.00
+
+! DT
+MASS TNS2 45.00
+MASS TNS1 45.00
+MASS TNS4 45.00
+
+! U
+MASS URS1 45.00
+MASS URS4 45.00
+MASS URS2 45.00
+
+
+
+! SPECIAL HBONDing
+! DNA
+MASS NH1 45.00
+MASS NH2 45.00
+MASS NH3 45.00
+MASS NH4 45.00
+MASS NH5 45.00
+MASS NH6 45.00
+MASS NH7 45.00
+MASS NH8 45.00
+! RNA
+MASS RH1 45.00
+MASS RH2 45.00
+MASS RH3 45.00
+MASS RH4 45.00
+MASS RH5 45.00
+MASS RH6 45.00
+MASS RH7 45.00
+MASS RH8 45.00
+
+!------------------------------!
+!     Nucleic Acid Topology    !
+!------------------------------!
+
+!------------------------------!
+!            DNA               !
+!------------------------------!
+
+RESIdue DA
+  GROUp
+    ATOM BB1  type=NB1     charge=0.000 end
+    ATOM BB2  type=NB2     charge=0.000 end
+    ATOM BB3  type=NB3     charge=0.000 end
+    ATOM SC1  type=ANS1    charge=0.000 end
+    ATOM SC2  type=ANS1    charge=0.000 end
+    ATOM SC3  type=ANS3    charge=0.000 end
+    ATOM SC4  type=ANS2    charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC2 SC4
+  BOND SC2 SC4
+  BOND SC3 SC4
+  BOND SC4 SC1
+
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB3 SC1 SC4
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC4
+  ANGLE SC2 SC3 SC4
+  ANGLE SC3 SC4 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC4
+END
+
+!----------------------------------------------------------------!
+
+RESIdue DC
+  GROUp
+    ATOM BB1  type=NB1    charge=0.000 end
+    ATOM BB2  type=NB2    charge=0.000 end
+    ATOM BB3  type=NB3    charge=0.000 end
+    ATOM SC1  type=CNS1   charge=0.000 end
+    ATOM SC2  type=CNS4   charge=0.000 end
+    ATOM SC3  type=CNS3   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC3 SC1
+
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB2 SC1 SC3
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC3
+  ANGLE SC2 SC3 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC3
+
+END
+
+!----------------------------------------------------------------!
+
+RESIdue DG
+  GROUp
+    ATOM BB1  type=NB1    charge=0.000 end
+    ATOM BB2  type=NB2    charge=0.000 end
+    ATOM BB3  type=NB3    charge=0.000 end
+    ATOM SC1  type=GNS1   charge=0.000 end
+    ATOM SC2  type=GNS3   charge=0.000 end
+    ATOM SC3  type=GNS4   charge=0.000 end
+    ATOM SC4  type=GNS2   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC2 SC4
+  BOND SC3 SC4
+  BOND SC4 SC1
+
+  ANGLE BB1 BB2 BB3
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB3 SC1 SC4
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC4
+  ANGLE SC2 SC3 SC4
+  ANGLE SC3 SC4 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC4
+
+END
+
+!----------------------------------------------------------------!
+
+RESIdue DT
+  GROUp
+    ATOM BB1  type=NB1    charge=0.000 end
+    ATOM BB2  type=NB2    charge=0.000 end
+    ATOM BB3  type=NB3    charge=0.000 end
+    ATOM SC1  type=TNS1   charge=0.000 end
+    ATOM SC2  type=TNS4   charge=0.000 end
+    ATOM SC3  type=TNS2   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC3 SC1
+
+  ANGLE BB1 BB2 BB3
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB2 SC1 SC3
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC3
+  ANGLE SC2 SC3 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC3
+
+END
+
+!------------------------------!
+!            RNA               !
+!------------------------------!
+
+RESIdue A
+  GROUp
+    ATOM BB1  type=RNB1   charge=0.000 end
+    ATOM BB2  type=RNB2   charge=0.000 end
+    ATOM BB3  type=RNB3   charge=0.000 end
+    ATOM SC1  type=ARS1   charge=0.000 end
+    ATOM SC2  type=ARS1   charge=0.000 end
+    ATOM SC3  type=ARS2   charge=0.000 end
+    ATOM SC4  type=ARS3   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC2 SC4
+  BOND SC2 SC4
+  BOND SC3 SC4
+  BOND SC4 SC1
+
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB3 SC1 SC4
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC4
+  ANGLE SC2 SC3 SC4
+  ANGLE SC3 SC4 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC4
+  DIHEdral SC1 SC2 SC3 SC4
+END
+
+!----------------------------------------------------------------!
+
+RESIdue C
+  GROUp
+    ATOM BB1  type=RNB1   charge=0.000 end
+    ATOM BB2  type=RNB2   charge=0.000 end
+    ATOM BB3  type=RNB3   charge=0.000 end
+    ATOM SC1  type=CRS1   charge=0.000 end
+    ATOM SC2  type=CRS4   charge=0.000 end
+    ATOM SC3  type=CRS3   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC3 SC1
+
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB2 SC1 SC3
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC3
+  ANGLE SC2 SC3 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+
+END
+
+!----------------------------------------------------------------!
+
+RESIdue G
+  GROUp
+    ATOM BB1  type=RNB1   charge=0.000 end
+    ATOM BB2  type=RNB2   charge=0.000 end
+    ATOM BB3  type=RNB3   charge=0.000 end
+    ATOM SC1  type=GRS1   charge=0.000 end
+    ATOM SC2  type=GRS3   charge=0.000 end
+    ATOM SC3  type=GRS4   charge=0.000 end
+    ATOM SC4  type=GRS2   charge=0.000 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC2 SC4
+  BOND SC3 SC4
+  BOND SC4 SC1
+
+  ANGLE BB1 BB2 BB3
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB3 SC1 SC4
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC4
+  ANGLE SC2 SC3 SC4
+  ANGLE SC3 SC4 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC4
+  DIHEdral SC1 SC2 SC3 SC4
+
+END
+
+!----------------------------------------------------------------!
+
+RESIdue U
+
+  GROUp
+    ATOM BB1  type=RNB1   charge=0.00 end
+    ATOM BB2  type=RNB2   charge=0.00 end
+    ATOM BB3  type=RNB3   charge=0.00 end
+    ATOM SC1  type=URS1   charge=0.00 end
+    ATOM SC2  type=URS4   charge=0.00 end
+    ATOM SC3  type=URS2   charge=0.00 end
+
+  BOND BB1 BB2
+  BOND BB2 BB3
+  BOND BB3 SC1
+  BOND SC1 SC2
+  BOND SC2 SC3
+  BOND SC3 SC1
+
+  ANGLE BB1 BB2 BB3
+  ANGLE BB2 BB3 SC1
+  ANGLE BB3 SC1 SC2
+  ANGLE BB2 SC1 SC3
+  ANGLE SC1 SC2 SC3
+  ANGLE SC2 SC1 SC3
+  ANGLE SC2 SC3 SC1
+
+  DIHEdral BB1 BB2 BB3 SC1
+  DIHEdral BB2 BB3 SC1 SC2
+  DIHEdral BB2 BB3 SC1 SC3
+
+END
+!----------------------------------------------------------------!
+
+
+!--------------------------------!
+! Hydrogen Bonding nucleic acids !
+!--------------------------------!
+
+! DNA
+
+PRESidue DA1
+  MODIFY ATOM SC2   TYPE=NH1 END
+  MODIFY ATOM SC3   TYPE=NH2 END
+END
+
+PRESidue DC1
+  MODIFY ATOM SC2   TYPE=NH7 END
+  MODIFY ATOM SC3   TYPE=NH8 END
+END
+
+PRESidue DG1
+  MODIFY ATOM SC2   TYPE=NH3 END
+  MODIFY ATOM SC3   TYPE=NH4 END
+END
+
+PRESidue DT1
+  MODIFY ATOM SC2   TYPE=NH5 END
+  MODIFY ATOM SC3   TYPE=NH6 END
+END
+
+! RNA
+
+PRESidue A1
+  MODIFY ATOM SC2   TYPE=RH1 END
+  MODIFY ATOM SC3   TYPE=RH2 END
+END
+
+PRESidue C1
+  MODIFY ATOM SC2   TYPE=RH7 END
+  MODIFY ATOM SC3   TYPE=RH8 END
+END
+
+PRESidue G1
+  MODIFY ATOM SC2   TYPE=RH3 END
+  MODIFY ATOM SC3   TYPE=RH4 END
+END
+
+PRESidue U1
+  MODIFY ATOM SC2   TYPE=RH5 END
+  MODIFY ATOM SC3   TYPE=RH6 END
+END
+
+!----------------------------------------------------------------!
+
+!------------------------------!
+! Patch to create connectivity !
+!    *same for DNA and RNA*    !
+!------------------------------!
+
+PRESidue NUC 
+             ! patch for CG nucleic acid
+             ! (-) previous atom
+             ! (+) current atom
+
+  ! BB           
+  ADD BOND -BB3 +BB1
+  
+  ADD ANGLE -BB2 -BB3 +BB1
+  ADD ANGLE -BB3 +BB1 +BB2
+
+  ADD DIHEdral -BB1 -BB2 -BB3 +BB1
+  ADD DIHEdral -BB2 -BB3 +BB1 +BB2
+  ADD DIHEdral -BB3 +BB1 +BB2 +BB3
+  
+  ! SC
+  ADD ANGLE -SC1 -BB3 +BB1
+
+END
+
+!----------------------------------------------------------------
+
+
+set message=$old_message echo=$old_echo end