Publication layout: model card, provenance, examples, assets

.gitattributes

@@ -33,3 +33,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+assets/design-gallery.png filter=lfs diff=lfs merge=lfs -text

LICENSE

@@ -0,0 +1,28 @@
+BSD 3-Clause License
+
+Copyright (c) 2026, Institute for Protein Design, University of Washington
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+* Redistributions of source code must retain the above copyright notice, this
+  list of conditions and the following disclaimer.
+
+* 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.
+
+* 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.

README.md

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+---
+license: bsd-3-clause
+library_name: diffusers
+base_model: nvidia/RFD4-Proteina
+language:
+- en
+tags:
+- biology
+- protein-design
+- biomolecular-design
+- structure-generation
+- flow-matching
+- annotated-cif
+- diffusers
+---
+<p align="center"><img src="assets/wordmark.svg" width="560" alt="RFD4-Proteína"></p>
+<p align="center"><strong>Sequence and structure, designed together.</strong><br>Baker Lab × NVIDIA GenAIR</p>
+<p align="center"><a href="https://huggingface.co/nvidia/RFD4-Proteina">Original release</a> · <a href="https://github.com/baker-laboratory/RFD4-Proteina-dev">Code</a> · <a href="https://huggingface.co/datasets/nvidia/RFD4-Proteina">Training data</a> · <a href="https://huggingface.co/docs/diffusers/api/pipelines/rfd4_proteina">Diffusers docs</a></p>
+
+# RFD4-Proteína for Diffusers
+
+RFD4-Proteína is a flow-matching model for biomolecular design. It generates protein sequences and all-atom structures together, conditioned on the molecular context you want to preserve: a binding target, an enzyme motif, a ligand, or selected structural features.
+
+This repository is the [Diffusers](https://github.com/huggingface/diffusers) release of the model: the same EMA weights as [`nvidia/RFD4-Proteina`](https://huggingface.co/nvidia/RFD4-Proteina), loaded with `RFD4ProteinaPipeline.from_pretrained()`. No native RFD4 package is needed at runtime.
+
+<img src="assets/design-gallery.png" width="1050" alt="Examples from the project: nanobody complex, protein–DNA binder, RNA pseudoknot, ligand pocket, glycan complex, and protein assembly.">
+
+<sub>Examples from the project, as shown on the [original model card](https://huggingface.co/nvidia/RFD4-Proteina).</sub>
+
+## At a glance
+
+| | Details |
+|---|---|
+| **Model** | Joint sequence–structure generation with a matched flow transformer and autoencoder |
+| **Pipeline** | `RFD4ProteinaPipeline`: `transformer` + `autoencoder` + `scheduler` |
+| **Inputs** | Annotated CIF structures, prepared with [`rfd4-proteina-prep`](https://github.com/baker-laboratory/rfd4-proteina-prep) |
+| **Outputs** | Atom37 coordinates and residue identities, written back to annotated CIF |
+| **Weights** | EMA weights, 434.3 million parameters, stored in FP32 (1.74 GB); runs in BF16 |
+| **Sampler** | Released `thinking_medium` recipe: 60 steps, 185 trunk passes |
+| **Runtime** | `diffusers` and `rfd4-proteina-prep`; Python 3.11 or newer; a CUDA GPU is recommended |
+| **License** | [BSD 3-Clause](LICENSE) for the RFD4 model and weights |
+
+## Quickstart
+
+```bash
+pip install diffusers rfd4-proteina-prep
+```
+
+```python
+import torch
+from huggingface_hub import hf_hub_download
+from diffusers import RFD4ProteinaPipeline
+from rfd4_proteina_prep import prepare_cif, write_cif
+
+pipe = RFD4ProteinaPipeline.from_pretrained("nvidia/RFD4-Proteina-diffusers", dtype=torch.bfloat16).to("cuda:0")
+
+# An annotated CIF says what to hold fixed and what to design: here a PD-L1 target and a 50-120 residue binder.
+input_cif = hf_hub_download("nvidia/RFD4-Proteina-diffusers", "examples/protein_binder/input.cif")
+features, atoms = prepare_cif(input_cif, seed=42, device=pipe.device)
+
+output = pipe(features, generator=torch.Generator("cuda:0").manual_seed(42))
+write_cif(output, features, atoms, "design.cif")
+```
+
+`output.coords_nm` holds the generated atom37 coordinates in nanometers, with `output.residue_type`, `output.emit_mask` and `output.atom_mask` describing the designed residues. Pass one `torch.Generator` per design when generating a batch. See the [pipeline documentation](https://huggingface.co/docs/diffusers/api/pipelines/rfd4_proteina) for partial diffusion, inverse folding, callbacks, quantization and compilation.
+
+## Examples
+
+Each `examples/<name>/` folder holds the AtomWorks Studio input (`input.cif`), the design generated with this pipeline (`design.cif`) and a C-alpha preview (`design.png`). All designs use one sample, seed 42, BF16 and one NVIDIA H200. Left in each preview: the conditioning that was held fixed (grey, with ligand or motif atoms in red). Right: the generated design.
+
+| Example | Task | Tokens |
+|---|---|---:|
+| [Protein binder · PD-L1](examples/protein_binder) | Fixed PD-L1 target with hotspots; designs a 50–120 residue binder | 171 |
+| [Antibody · HER2 CDR H3](examples/antibody_design) | Fixed framework and target; redesigns CDR H3 | 280 |
+| [VHH · PD-L1 CDRs](examples/nanobody) | Fixed VHH framework and target; redesigns the CDRs | 235 |
+| [Enzyme · catalytic motif](examples/enzyme_design) | Scaffolds a catalytic motif of side-chain atoms | 193 |
+| [Motif scaffolding · 1QJG](examples/motif_scaffolding) | Scaffolds an indexed motif | 79 |
+| [Small-molecule binder · SAM](examples/small_molecule_binder) | Designs a pocket around a ligand | 177 |
+| [Unconditional protein](examples/unconditional) | No conditioning: samples a protein | 250 |
+| [Inverse folding · 2KL8](examples/inverse_folding) | Keeps the backbone and designs the sequence | 59 |
+| [Partial diffusion · 2KL8](examples/partial_diffusion) | Re-designs a noised 2KL8 from the point where 40% of the schedule remains | 59 |
+
+<details>
+<summary><strong>Preview gallery</strong></summary>
+
+<img src="examples/protein_binder/design.png" alt="Protein binder, PD-L1" width="720"/>
+<img src="examples/antibody_design/design.png" alt="Antibody, HER2 CDR H3" width="720"/>
+<img src="examples/nanobody/design.png" alt="VHH, PD-L1 CDRs" width="720"/>
+<img src="examples/enzyme_design/design.png" alt="Enzyme, catalytic motif" width="720"/>
+<img src="examples/motif_scaffolding/design.png" alt="Motif scaffolding, 1QJG" width="720"/>
+<img src="examples/small_molecule_binder/design.png" alt="Small-molecule binder, SAM" width="720"/>
+<img src="examples/unconditional/design.png" alt="Unconditional protein" width="720"/>
+<img src="examples/inverse_folding/design.png" alt="Inverse folding, 2KL8" width="720"/>
+<img src="examples/partial_diffusion/design.png" alt="Partial diffusion, 2KL8" width="720"/>
+
+</details>
+
+These examples demonstrate the conditioning workflow. They are not experimental binding or catalytic-activity results, and example selection does not establish biological design quality. `examples/examples.json` lists the sampling task of each input. To reproduce them, run `examples/run_examples.py` from the [`rfd4-proteina-prep`](https://github.com/baker-laboratory/rfd4-proteina-prep) repository.
+
+## Precision and speed
+
+The pipeline runs the transformer and autoencoder in the dtype they are loaded in; the sampler state and feature embeddings stay in FP32. BF16 weights are recommended. On one H200, a 250-token design takes about 5.0 s in eager mode and 2.8 s after regional compilation (`transformer.compile_repeated_blocks(fullgraph=True, dynamic=True)`, about 18 s of one-time warmup).
+
+In BF16, denoiser outputs differ from FP32 by roughly 1% relative error, the same size as the original implementation's autocast path. Because sampling is stochastic, a BF16 and an FP32 run with the same seed can end in different designs: those dominated by fixed conditioning (antibody, nanobody, motif scaffolding, inverse folding, partial diffusion) agree within 0.15 Å C-alpha RMSD, while de-novo designs (binder, enzyme, small-molecule binder, unconditional) differ by 1–2.3 Å.
+
+## Repository contents
+
+| Path | Use |
+|---|---|
+| `model_index.json` | Pipeline definition for `RFD4ProteinaPipeline.from_pretrained` |
+| `transformer/`, `autoencoder/` | Denoiser and autoencoder configs and safetensors weights |
+| `scheduler/` | `RFD4ProductSpaceScheduler` config with the released sampler recipe and recycle schedule |
+| [`provenance.json`](provenance.json) | Source bundle hashes, sampler recipe and converter version |
+| `examples/` | Studio inputs, generated designs and previews |
+
+## Conversion and verification
+
+The weights are converted from the original bundle with `scripts/convert_rfd4_proteina_to_diffusers.py` in the Diffusers repository. The fused query/key/value projections are split; every other tensor is unchanged, and the conversion fails on any missing or unexpected tensor. [`provenance.json`](provenance.json) records the SHA-256 of the source `model.safetensors` and `config.json`.
+
+With FP32 weights, the Diffusers implementation and the original implementation agree to about 1e-7 relative error on the denoiser outputs (backbone, latents, sequence and insertion logits) and produce identical decoded coordinates and residues on the same inputs. To convert a future checkpoint, run the converter on its bundle and verify against the original code in the same way.
+
+## Training data and limitations
+
+The companion [dataset card](https://huggingface.co/datasets/nvidia/RFD4-Proteina) describes the available training snapshot. Use the model for computational biomolecular design and follow designs with appropriate structural and experimental evaluation. Performance depends on the target, input annotations, sampling settings and training coverage. Generation-only runs omit external refolding and scoring. See the [original model card](https://huggingface.co/nvidia/RFD4-Proteina) for benchmark results and the [evaluation and metrics guide](https://github.com/baker-laboratory/RFD4-Proteina-dev/blob/main/docs/workflow/metrics.md).
+
+## Attribution and support
+
+Developed by the Baker Lab at the Institute for Protein Design, University of Washington, and NVIDIA GenAIR. When reporting results, cite the RFD4-Proteína project, the exact model and code revisions, and any source datasets or evaluation tools used.
+
+[Code and issues](https://github.com/baker-laboratory/RFD4-Proteina-dev/issues) · [Original model](https://huggingface.co/nvidia/RFD4-Proteina) · [License](LICENSE)

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+    "ca_coors_nm",
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+    "token_type",
+    "cond_residue_type"
+  ],
+  "dim_cond": 128,
+  "encoder_feats_seq": [
+    "token_type",
+    "x1_a37coors_nm",
+    "x1_a37coors_nm_rel",
+    "chain_idx_seq"
+  ],
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+  "n_residue_types": 33,
+  "nheads": 12,
+  "nlayers": 12,
+  "pair_repr_dim": 256,
+  "token_dim": 768,
+  "token_type_emb_dim": 32
+}

autoencoder/diffusion_pytorch_model.safetensors

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1f7c82005153064a06b837b917af1a8cde5b18fe558fe6cc07c7b21419b45ad3
+size 1023879220

examples/enzyme_design/input.cif

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+data_M0630_1j79.cif
+#
+_entry.id       M0630_1j79.cif
+_entry.author   rib7
+_entry.date     2026-08-28
+_entry.time     20:38:54
+#
+loop_
+_entity.id 
+_entity.type 
+_entity.pdbx_description 
+0 polymer     .
+1 non-polymer .
+2 non-polymer .
+#
+_entity_poly.entity_id                      0
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   yes
+_entity_poly.pdbx_seq_one_letter_code       XD
+_entity_poly.pdbx_seq_one_letter_code_can   XD
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.hetero 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.num 
+0 n 180-180 0
+0 n ASP     1
+#
+loop_
+_chem_comp.id 
+_chem_comp.name 
+_chem_comp.type 
+_chem_comp.formula 
+_chem_comp.mon_nstd_parent_comp_id 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula_weight 
+180-180 180-180 NON-POLYMER         ? ? ? ?
+ASP     ASP     'L-PEPTIDE LINKING' ? ? ? ?
+ORO     ORO     NON-POLYMER         ? ? ? ?
+ZN      ZN      NON-POLYMER         ? ? ? ?
+#
+loop_
+_chem_comp_bond.comp_id 
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+_chem_comp_bond.value_order 
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+ASP N   CA  SING N
+ASP N   H   SING N
+ASP N   H2  SING N
+ASP CA  C   SING N
+ASP CA  CB  SING N
+ASP CA  HA  SING N
+ASP C   O   DOUB N
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+ASP CB  CG  SING N
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+ASP OD2 HD2 SING N
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+ORO N1  C2  SING Y
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+ORO C6  C7  SING N
+ORO C7  O71 DOUB N
+ORO C7  O72 SING N
+ORO O72 HO7 SING N
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
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+_atom_site.id 
+HETATM X  UNK . 180-180 A 0 0   . 0   180-180 A UNK nan   0.0 ?  .    180 True  0 0 180 True  False True  False 0  nan    nan    nan    1 1
+ATOM   C  CG  . ASP     A 0 1   . 1   ASP     A CG  17.39 1.0 ?  A250 -1  False 0 4 -1  False True  False True  1  0.477  -0.542 2.937  1 2
+ATOM   O  OD1 . ASP     A 0 1   . 1   ASP     A OD1 18.72 1.0 ?  A250 -1  False 0 4 -1  False True  False True  2  0.547  0.656  2.665  1 3
+HETATM N  N1  . ORO     C 2 410 . 410 ORO     C N1  18.66 1.0 ?  ORO  -1  False 0 1 -1  True  True  False True  3  -2.127 0.345  -1.747 1 4
+HETATM C  C2  . ORO     C 2 410 . 410 ORO     C C2  23.79 1.0 ?  ORO  -1  False 0 1 -1  True  True  False True  4  -1.547 -0.999 -1.559 1 5
+HETATM O  O2  . ORO     C 2 410 . 410 ORO     C O2  19.98 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 5  0.0    0.0    0.0    1 6
+HETATM N  N3  . ORO     C 2 410 . 410 ORO     C N3  26.76 1.0 ?  ORO  -1  False 0 1 -1  True  True  False True  6  -0.172 -1.019 -1.547 1 7
+HETATM C  C4  . ORO     C 2 410 . 410 ORO     C C4  100.0 1.0 ?  ORO  -1  False 0 1 -1  True  True  False True  7  0.602  -0.003 -2.126 1 8
+HETATM O  O4  . ORO     C 2 410 . 410 ORO     C O4  39.79 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 8  0.0    0.0    0.0    1 9
+HETATM C  C5  . ORO     C 2 410 . 410 ORO     C C5  30.44 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 9  0.0    0.0    0.0    1 10
+HETATM C  C6  . ORO     C 2 410 . 410 ORO     C C6  29.02 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 10 0.0    0.0    0.0    1 11
+HETATM C  C7  . ORO     C 2 410 . 410 ORO     C C7  21.02 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 11 0.0    0.0    0.0    1 12
+HETATM O  O71 . ORO     C 2 410 . 410 ORO     C O71 17.46 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 12 0.0    0.0    0.0    1 13
+HETATM O  O72 . ORO     C 2 410 . 410 ORO     C O72 18.24 1.0 ?  ORO  -1  False 0 1 -1  True  True  False False 13 0.0    0.0    0.0    1 14
+HETATM ZN ZN  . ZN      B 1 400 . 400 ZN      B ZN  22.02 1.0 +2 ZN   -1  False 0 2 -1  True  True  False True  14 2.223  1.561  1.378  1 15
+#
+_rfd_design.sampled_contig   180-180
+#
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.charge 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_leaving_atom_flag 
+_chem_comp_atom.pdbx_model_Cartn_x_ideal 
+_chem_comp_atom.pdbx_model_Cartn_y_ideal 
+_chem_comp_atom.pdbx_model_Cartn_z_ideal 
+ASP     N   N  0 N N -0.31700000166893005 1.687999963760376      0.06599999964237213
+ASP     CA  C  0 N N -0.4699999988079071  0.28600001335144043    -0.3440000116825104
+ASP     C   C  0 N N -1.8680000305175781  -0.18000000715255737   -0.028999999165534973
+ASP     O   O  0 N N -2.5339999198913574  0.41499999165534973    0.7860000133514404
+ASP     CB  C  0 N N 0.5389999747276306   -0.5799999833106995    0.4129999876022339
+ASP     CG  C  0 N N 1.937999963760376    -0.19499999284744263   0.004000000189989805
+ASP     OD1 O  0 N N 2.1089999675750732   0.6809999942779541     -0.8100000023841858
+ASP     OD2 O  0 N N 2.992000102996826    -0.8259999752044678    0.5429999828338623
+ASP     OXT O  0 N Y -2.374000072479248   -1.25600004196167      -0.6520000100135803
+ASP     H   H  0 N N -0.9279999732971191  2.2890000343322754     -0.46700000762939453
+ASP     H2  H  0 N Y -0.4779999852180481  1.7949999570846558     1.055999994277954
+ASP     HA  H  0 N N -0.2919999957084656  0.19900000095367432    -1.4160000085830688
+ASP     HB2 H  0 N N 0.4189999997615814   -0.42500001192092896   1.4850000143051147
+ASP     HB3 H  0 N N 0.367000013589859    -1.6299999952316284    0.17599999904632568
+ASP     HD2 H  0 N N 3.86899995803833     -0.5450000166893005    0.25
+ASP     HXT H  0 N Y -3.2750000953674316  -1.5169999599456787    -0.41600000858306885
+ORO     N1  N  0 Y N 1.1260000467300415   0.004999999888241291   0.041999999433755875
+ORO     C2  C  0 Y N 1.1929999589920044   -0.0010000000474974513 -1.2990000247955322
+ORO     O2  O  0 N N 2.2839999198913574   -0.0010000000474974513 -1.8359999656677246
+ORO     N3  N  0 Y N 0.08799999952316284  -0.0                   -2.062999963760376
+ORO     C4  C  0 Y N -1.1349999904632568  -0.0                   -1.4950000047683716
+ORO     O4  O  0 N N -2.138000011444092   0.0                    -2.184000015258789
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+ORO     C6  C  0 Y N -0.08699999749660492 -0.0                   0.6949999928474426
+ORO     C7  C  0 N N -0.13899999856948853 -0.0                   2.177000045776367
+ORO     O71 O  0 N N -1.2109999656677246  -0.0                   2.746000051498413
+ORO     O72 O  0 N N 1.0019999742507935   -0.0                   2.8910000324249268
+ORO     HN1 H  0 N N 1.9450000524520874   0.004000000189989805   0.5609999895095825
+ORO     HN3 H  0 N N 0.17000000178813934  -0.0                   -3.0299999713897705
+ORO     H5  H  0 N N -2.1989998817443848  -0.0                   0.4569999873638153
+ORO     HO7 H  0 N N 0.9679999947547913   -0.0                   3.8570001125335693
+ZN      ZN  ZN 2 N N nan                  nan                    nan
+180-180 UNK X  0 N N nan                  nan                    nan
+#

examples/examples.json

@@ -0,0 +1,56 @@
+[
+  {
+    "label": "Protein binder \u00b7 PD-L1",
+    "file": "protein_binder.cif",
+    "task": "unconditional",
+    "id": "protein_binder"
+  },
+  {
+    "label": "Antibody \u00b7 HER2 CDR H3",
+    "file": "antibody_design.cif",
+    "task": "antibody_design",
+    "id": "antibody_design"
+  },
+  {
+    "label": "Enzyme \u00b7 catalytic motif",
+    "file": "enzyme_design.cif",
+    "task": "enzyme_design",
+    "id": "enzyme_design"
+  },
+  {
+    "label": "Inverse folding \u00b7 2KL8",
+    "file": "inverse_folding.cif",
+    "task": "inverse_folding",
+    "id": "inverse_folding"
+  },
+  {
+    "label": "Motif scaffolding \u00b7 1QJG",
+    "file": "motif_scaffolding.cif",
+    "task": "motif_scaffolding",
+    "id": "motif_scaffolding"
+  },
+  {
+    "label": "VHH \u00b7 PD-L1 CDRs",
+    "file": "nanobody.cif",
+    "task": "antibody_design",
+    "id": "nanobody"
+  },
+  {
+    "label": "Partial diffusion \u00b7 2KL8",
+    "file": "inverse_folding.cif",
+    "task": "partial_diffusion",
+    "id": "partial_diffusion"
+  },
+  {
+    "label": "Small-molecule binder \u00b7 SAM",
+    "file": "small_molecule_binder.cif",
+    "task": "small_molecule_binder",
+    "id": "small_molecule_binder"
+  },
+  {
+    "label": "Unconditional protein",
+    "file": "unconditional.cif",
+    "task": "unconditional",
+    "id": "unconditional"
+  }
+]

examples/inverse_folding/design.cif

@@ -0,0 +1,1333 @@
+data_inverse_folding.cif
+#
+_entry.id       inverse_folding.cif
+_entry.author   unknown_user
+_entry.date     2026-10-15
+_entry.time     02:57:36
+#
+loop_
+_chem_comp.id 
+_chem_comp.name 
+_chem_comp.type 
+_chem_comp.formula 
+_chem_comp.mon_nstd_parent_comp_id 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula_weight 
+ALA ALA 'L-PEPTIDE LINKING' ? ? ? ?
+ASP ASP 'L-PEPTIDE LINKING' ? ? ? ?
+GLU GLU 'L-PEPTIDE LINKING' ? ? ? ?
+GLY GLY 'L-PEPTIDE LINKING' ? ? ? ?
+ILE ILE 'L-PEPTIDE LINKING' ? ? ? ?
+LEU LEU 'L-PEPTIDE LINKING' ? ? ? ?
+LYS LYS 'L-PEPTIDE LINKING' ? ? ? ?
+MET MET 'L-PEPTIDE LINKING' ? ? ? ?
+PHE PHE 'L-PEPTIDE LINKING' ? ? ? ?
+PRO PRO 'L-PEPTIDE LINKING' ? ? ? ?
+SER SER 'L-PEPTIDE LINKING' ? ? ? ?
+VAL VAL 'L-PEPTIDE LINKING' ? ? ? ?
+#
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+ALA N   CA   SING N
+ALA N   H    SING N
+ALA N   H2   SING N
+ALA CA  C    SING N
+ALA CA  CB   SING N
+ALA CA  HA   SING N
+ALA C   O    DOUB N
+ALA C   OXT  SING N
+ALA CB  HB1  SING N
+ALA CB  HB2  SING N
+ALA CB  HB3  SING N
+ALA OXT HXT  SING N
+ASP N   CA   SING N
+ASP N   H    SING N
+ASP N   H2   SING N
+ASP CA  C    SING N
+ASP CA  CB   SING N
+ASP CA  HA   SING N
+ASP C   O    DOUB N
+ASP C   OXT  SING N
+ASP CB  CG   SING N
+ASP CB  HB2  SING N
+ASP CB  HB3  SING N
+ASP CG  OD1  DOUB N
+ASP CG  OD2  SING N
+ASP OD2 HD2  SING N
+ASP OXT HXT  SING N
+GLU N   CA   SING N
+GLU N   H    SING N
+GLU N   H2   SING N
+GLU CA  C    SING N
+GLU CA  CB   SING N
+GLU CA  HA   SING N
+GLU C   O    DOUB N
+GLU C   OXT  SING N
+GLU CB  CG   SING N
+GLU CB  HB2  SING N
+GLU CB  HB3  SING N
+GLU CG  CD   SING N
+GLU CG  HG2  SING N
+GLU CG  HG3  SING N
+GLU CD  OE1  DOUB N
+GLU CD  OE2  SING N
+GLU OE2 HE2  SING N
+GLU OXT HXT  SING N
+GLY N   CA   SING N
+GLY N   H    SING N
+GLY N   H2   SING N
+GLY CA  C    SING N
+GLY CA  HA2  SING N
+GLY CA  HA3  SING N
+GLY C   O    DOUB N
+GLY C   OXT  SING N
+GLY OXT HXT  SING N
+ILE N   CA   SING N
+ILE N   H    SING N
+ILE N   H2   SING N
+ILE CA  C    SING N
+ILE CA  CB   SING N
+ILE CA  HA   SING N
+ILE C   O    DOUB N
+ILE C   OXT  SING N
+ILE CB  CG1  SING N
+ILE CB  CG2  SING N
+ILE CB  HB   SING N
+ILE CG1 CD1  SING N
+ILE CG1 HG12 SING N
+ILE CG1 HG13 SING N
+ILE CG2 HG21 SING N
+ILE CG2 HG22 SING N
+ILE CG2 HG23 SING N
+ILE CD1 HD11 SING N
+ILE CD1 HD12 SING N
+ILE CD1 HD13 SING N
+ILE OXT HXT  SING N
+LEU N   CA   SING N
+LEU N   H    SING N
+LEU N   H2   SING N
+LEU CA  C    SING N
+LEU CA  CB   SING N
+LEU CA  HA   SING N
+LEU C   O    DOUB N
+LEU C   OXT  SING N
+LEU CB  CG   SING N
+LEU CB  HB2  SING N
+LEU CB  HB3  SING N
+LEU CG  CD1  SING N
+LEU CG  CD2  SING N
+LEU CG  HG   SING N
+LEU CD1 HD11 SING N
+LEU CD1 HD12 SING N
+LEU CD1 HD13 SING N
+LEU CD2 HD21 SING N
+LEU CD2 HD22 SING N
+LEU CD2 HD23 SING N
+LEU OXT HXT  SING N
+LYS N   CA   SING N
+LYS N   H    SING N
+LYS N   H2   SING N
+LYS CA  C    SING N
+LYS CA  CB   SING N
+LYS CA  HA   SING N
+LYS C   O    DOUB N
+LYS C   OXT  SING N
+LYS CB  CG   SING N
+LYS CB  HB2  SING N
+LYS CB  HB3  SING N
+LYS CG  CD   SING N
+LYS CG  HG2  SING N
+LYS CG  HG3  SING N
+LYS CD  CE   SING N
+LYS CD  HD2  SING N
+LYS CD  HD3  SING N
+LYS CE  NZ   SING N
+LYS CE  HE2  SING N
+LYS CE  HE3  SING N
+LYS NZ  HZ1  SING N
+LYS NZ  HZ2  SING N
+LYS NZ  HZ3  SING N
+LYS OXT HXT  SING N
+MET N   CA   SING N
+MET N   H    SING N
+MET N   H2   SING N
+MET CA  C    SING N
+MET CA  CB   SING N
+MET CA  HA   SING N
+MET C   O    DOUB N
+MET C   OXT  SING N
+MET CB  CG   SING N
+MET CB  HB2  SING N
+MET CB  HB3  SING N
+MET CG  SD   SING N
+MET CG  HG2  SING N
+MET CG  HG3  SING N
+MET SD  CE   SING N
+MET CE  HE1  SING N
+MET CE  HE2  SING N
+MET CE  HE3  SING N
+MET OXT HXT  SING N
+PHE N   CA   SING N
+PHE N   H    SING N
+PHE N   H2   SING N
+PHE CA  C    SING N
+PHE CA  CB   SING N
+PHE CA  HA   SING N
+PHE C   O    DOUB N
+PHE C   OXT  SING N
+PHE CB  CG   SING N
+PHE CB  HB2  SING N
+PHE CB  HB3  SING N
+PHE CG  CD1  DOUB Y
+PHE CG  CD2  SING Y
+PHE CD1 CE1  SING Y
+PHE CD1 HD1  SING N
+PHE CD2 CE2  DOUB Y
+PHE CD2 HD2  SING N
+PHE CE1 CZ   DOUB Y
+PHE CE1 HE1  SING N
+PHE CE2 CZ   SING Y
+PHE CE2 HE2  SING N
+PHE CZ  HZ   SING N
+PHE OXT HXT  SING N
+PRO N   CA   SING N
+PRO N   CD   SING N
+PRO N   H    SING N
+PRO CA  C    SING N
+PRO CA  CB   SING N
+PRO CA  HA   SING N
+PRO C   O    DOUB N
+PRO C   OXT  SING N
+PRO CB  CG   SING N
+PRO CB  HB2  SING N
+PRO CB  HB3  SING N
+PRO CG  CD   SING N
+PRO CG  HG2  SING N
+PRO CG  HG3  SING N
+PRO CD  HD2  SING N
+PRO CD  HD3  SING N
+PRO OXT HXT  SING N
+SER N   CA   SING N
+SER N   H    SING N
+SER N   H2   SING N
+SER CA  C    SING N
+SER CA  CB   SING N
+SER CA  HA   SING N
+SER C   O    DOUB N
+SER C   OXT  SING N
+SER CB  OG   SING N
+SER CB  HB2  SING N
+SER CB  HB3  SING N
+SER OG  HG   SING N
+SER OXT HXT  SING N
+VAL N   CA   SING N
+VAL N   H    SING N
+VAL N   H2   SING N
+VAL CA  C    SING N
+VAL CA  CB   SING N
+VAL CA  HA   SING N
+VAL C   O    DOUB N
+VAL C   OXT  SING N
+VAL CB  CG1  SING N
+VAL CB  CG2  SING N
+VAL CB  HB   SING N
+VAL CG1 HG11 SING N
+VAL CG1 HG12 SING N
+VAL CG1 HG13 SING N
+VAL CG2 HG21 SING N
+VAL CG2 HG22 SING N
+VAL CG2 HG23 SING N
+VAL OXT HXT  SING N
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.annotation_expsegmin_1_residue 
+_atom_site.annotation_expsegmax_1_residue 
+_atom_site.atomize 
+_atom_site.condition_sequence_1_residue 
+_atom_site.condition_CoordinateGroup_1_atom 
+_atom_site.condition_na-ss-state_1_residue 
+_atom_site.annotation_src-coordinate-conditioned-region_1_atom 
+_atom_site.annotation_src-component_1_atom 
+_atom_site.annotation_src-index-group_1_atom 
+_atom_site.is_unindexed_insertion 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+_atom_site.id 
+ATOM N N   . MET A 0 1  . 1  MET A N   55.12 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 0   -1.487 11.853  5.72    1 1
+ATOM C CA  . MET A 0 1  . 1  MET A CA  61.21 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 1   -2.225 10.594  5.589   1 2
+ATOM C C   . MET A 0 1  . 1  MET A C   13.32 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 2   -1.219 9.446   5.466   1 3
+ATOM O O   . MET A 0 1  . 1  MET A O   44.44 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 3   -0.174 9.593   4.876   1 4
+ATOM C CB  . MET A 0 1  . 1  MET A CB  75.25 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 4   -3.142 10.663  4.348   1 5
+ATOM C CG  . MET A 0 1  . 1  MET A CG  54.41 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 5   -4.002 9.417   4.143   1 6
+ATOM S SD  . MET A 0 1  . 1  MET A SD  71.24 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 6   -5.31  9.656   2.952   1 7
+ATOM C CE  . MET A 0 1  . 1  MET A CE  72.4  1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 7   -4.363 9.92    1.487   1 8
+ATOM N N   . ALA A 0 2  . 2  ALA A N   63.43 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 8   -1.457 8.324   6.006   1 9
+ATOM C CA  . ALA A 0 2  . 2  ALA A CA  72.25 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 9   -0.623 7.138   5.932   1 10
+ATOM C C   . ALA A 0 2  . 2  ALA A C   43.4  1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 10  -1.423 6.0     5.319   1 11
+ATOM O O   . ALA A 0 2  . 2  ALA A O   61.13 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 11  -2.644 5.946   5.465   1 12
+ATOM C CB  . ALA A 0 2  . 2  ALA A CB  71.34 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 12  -0.063 6.759   7.299   1 13
+ATOM N N   . VAL A 0 3  . 3  VAL A N   70.22 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 13  -0.746 5.06    4.689   1 14
+ATOM C CA  . VAL A 0 3  . 3  VAL A CA  61.42 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 14  -1.342 3.898   4.03    1 15
+ATOM C C   . VAL A 0 3  . 3  VAL A C   12.22 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 15  -0.653 2.618   4.52    1 16
+ATOM O O   . VAL A 0 3  . 3  VAL A O   52.35 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 16  0.573  2.521   4.516   1 17
+ATOM C CB  . VAL A 0 3  . 3  VAL A CB  21.25 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 17  -1.255 4.033   2.487   1 18
+ATOM C CG1 . VAL A 0 3  . 3  VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 18  -1.905 5.343   2.047   1 19
+ATOM C CG2 . VAL A 0 3  . 3  VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 19  -2.006 2.882   1.803   1 20
+ATOM N N   . VAL A 0 4  . 4  VAL A N   64.41 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 20  -1.44  1.635   4.92    1 21
+ATOM C CA  . VAL A 0 4  . 4  VAL A CA  71.44 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 21  -0.984 0.278   5.247   1 22
+ATOM C C   . VAL A 0 4  . 4  VAL A C   41.05 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 22  -1.384 -0.64   4.089   1 23
+ATOM O O   . VAL A 0 4  . 4  VAL A O   3.31  1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 23  -2.566 -0.904  3.87    1 24
+ATOM C CB  . VAL A 0 4  . 4  VAL A CB  4.51  1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 24  -1.55  -0.233  6.585   1 25
+ATOM C CG1 . VAL A 0 4  . 4  VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 25  -1.261 0.761   7.708   1 26
+ATOM C CG2 . VAL A 0 4  . 4  VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 26  -0.957 -1.588  6.956   1 27
+ATOM N N   . VAL A 0 5  . 5  VAL A N   23.43 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 27  -0.48  -1.038  3.267   1 28
+ATOM C CA  . VAL A 0 5  . 5  VAL A CA  2.14  1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 28  -0.642 -2.058  2.232   1 29
+ATOM C C   . VAL A 0 5  . 5  VAL A C   34.22 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 29  -0.129 -3.386  2.791   1 30
+ATOM O O   . VAL A 0 5  . 5  VAL A O   12.12 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 30  1.058  -3.513  3.086   1 31
+ATOM C CB  . VAL A 0 5  . 5  VAL A CB  35.23 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 31  0.106  -1.66   0.933   1 32
+ATOM C CG1 . VAL A 0 5  . 5  VAL A CG1 35.34 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 32  -0.339 -0.291  0.474   1 33
+ATOM C CG2 . VAL A 0 5  . 5  VAL A CG2 71.23 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 33  -0.18  -2.688  -0.161  1 34
+ATOM N N   . VAL A 0 6  . 6  VAL A N   12.41 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 34  -0.99  -4.334  2.959   1 35
+ATOM C CA  . VAL A 0 6  . 6  VAL A CA  41.44 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 35  -0.656 -5.691  3.433   1 36
+ATOM C C   . VAL A 0 6  . 6  VAL A C   61.13 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 36  -0.694 -6.619  2.227   1 37
+ATOM O O   . VAL A 0 6  . 6  VAL A O   42.4  1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 37  -1.72  -6.717  1.548   1 38
+ATOM C CB  . VAL A 0 6  . 6  VAL A CB  11.45 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 38  -1.622 -6.172  4.522   1 39
+ATOM C CG1 . VAL A 0 6  . 6  VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 39  -1.73  -5.137  5.64    1 40
+ATOM C CG2 . VAL A 0 6  . 6  VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 40  -1.171 -7.478  5.112   1 41
+ATOM N N   . VAL A 0 7  . 7  VAL A N   4.33  1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 41  0.414  -7.261  1.954   1 42
+ATOM C CA  . VAL A 0 7  . 7  VAL A CA  30.45 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 42  0.604  -8.228  0.851   1 43
+ATOM C C   . VAL A 0 7  . 7  VAL A C   42.31 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 43  0.827  -9.635  1.405   1 44
+ATOM O O   . VAL A 0 7  . 7  VAL A O   40.14 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 44  1.591  -9.869  2.306   1 45
+ATOM C CB  . VAL A 0 7  . 7  VAL A CB  53.54 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 45  1.762  -7.811  -0.053  1 46
+ATOM C CG1 . VAL A 0 7  . 7  VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 46  1.596  -6.363  -0.458  1 47
+ATOM C CG2 . VAL A 0 7  . 7  VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 47  1.786  -8.656  -1.308  1 48
+ATOM N N   . MET A 0 28 . 28 MET A N   14.34 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 48  9.971  10.473  -7.525  1 49
+ATOM C CA  . MET A 0 28 . 28 MET A CA  33.04 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 49  9.973  9.682   -6.255  1 50
+ATOM C C   . MET A 0 28 . 28 MET A C   61.42 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 50  9.334  10.566  -5.201  1 51
+ATOM O O   . MET A 0 28 . 28 MET A O   71.1  1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 51  9.634  11.733  -5.083  1 52
+ATOM C CB  . MET A 0 28 . 28 MET A CB  21.44 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 52  11.409 9.272   -5.838  1 53
+ATOM C CG  . MET A 0 28 . 28 MET A CG  1.21  1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 53  11.995 8.178   -6.675  1 54
+ATOM S SD  . MET A 0 28 . 28 MET A SD  nan   1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 54  13.723 7.787   -6.181  1 55
+ATOM C CE  . MET A 0 28 . 28 MET A CE  23.55 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 55  14.036 6.4     -7.251  1 56
+ATOM N N   . GLY A 0 29 . 29 GLY A N   15.12 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 56  8.303  10.054  -4.501  1 57
+ATOM C CA  . GLY A 0 29 . 29 GLY A CA  13.31 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 57  7.516  10.826  -3.544  1 58
+ATOM C C   . GLY A 0 29 . 29 GLY A C   20.31 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 58  8.234  11.083  -2.216  1 59
+ATOM O O   . GLY A 0 29 . 29 GLY A O   0.4   1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 59  9.216  10.391  -1.913  1 60
+ATOM N N   . SER A 0 30 . 30 SER A N   42.43 1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 60  7.7    12.04   -1.437  1 61
+ATOM C CA  . SER A 0 30 . 30 SER A CA  61.3  1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 61  8.266  12.436  -0.148  1 62
+ATOM C C   . SER A 0 30 . 30 SER A C   2.4   1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 62  7.881  11.518  0.994   1 63
+ATOM O O   . SER A 0 30 . 30 SER A O   24.03 1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 63  8.096  11.855  2.137   1 64
+ATOM C CB  . SER A 0 30 . 30 SER A CB  33.53 1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 64  7.859  13.862  0.169   1 65
+ATOM O OG  . SER A 0 30 . 30 SER A OG  nan   1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 65  8.174  14.76   -0.861  1 66
+ATOM N N   . GLY A 0 31 . 31 GLY A N   21.44 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 66  7.311  10.387  0.719   1 67
+ATOM C CA  . GLY A 0 31 . 31 GLY A CA  1.32  1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 67  6.832  9.44    1.74    1 68
+ATOM C C   . GLY A 0 31 . 31 GLY A C   62.21 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 68  7.931  8.551   2.299   1 69
+ATOM O O   . GLY A 0 31 . 31 GLY A O   75.55 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 69  8.874  8.19    1.604   1 70
+ATOM N N   . VAL A 0 32 . 32 VAL A N   21.33 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 70  7.772  8.124   3.534   1 71
+ATOM C CA  . VAL A 0 32 . 32 VAL A CA  63.51 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 71  8.606  7.094   4.179   1 72
+ATOM C C   . VAL A 0 32 . 32 VAL A C   62.45 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 72  7.889  5.746   4.03    1 73
+ATOM O O   . VAL A 0 32 . 32 VAL A O   31.21 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 73  6.731  5.57    4.466   1 74
+ATOM C CB  . VAL A 0 32 . 32 VAL A CB  33.44 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 74  8.893  7.421   5.653   1 75
+ATOM C CG1 . VAL A 0 32 . 32 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 75  9.632  8.764   5.78    1 76
+ATOM C CG2 . VAL A 0 32 . 32 VAL A CG2 55.32 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 76  9.749  6.347   6.298   1 77
+ATOM N N   . VAL A 0 33 . 33 VAL A N   11.12 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 77  8.581  4.782   3.443   1 78
+ATOM C CA  . VAL A 0 33 . 33 VAL A CA  62.52 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 78  8.092  3.396   3.318   1 79
+ATOM C C   . VAL A 0 33 . 33 VAL A C   55.24 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 79  8.627  2.575   4.494   1 80
+ATOM O O   . VAL A 0 33 . 33 VAL A O   50.25 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 80  9.841  2.468   4.685   1 81
+ATOM C CB  . VAL A 0 33 . 33 VAL A CB  64.45 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 81  8.49   2.756   1.96    1 82
+ATOM C CG1 . VAL A 0 33 . 33 VAL A CG1 63.51 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 82  7.959  3.625   0.818   1 83
+ATOM C CG2 . VAL A 0 33 . 33 VAL A CG2 42.32 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 83  7.873  1.374   1.814   1 84
+ATOM N N   . SER A 0 34 . 34 SER A N   11.53 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 84  7.716  1.985   5.259   1 85
+ATOM C CA  . SER A 0 34 . 34 SER A CA  52.32 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 85  8.052  1.087   6.373   1 86
+ATOM C C   . SER A 0 34 . 34 SER A C   60.03 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 86  7.203  -0.183  6.252   1 87
+ATOM O O   . SER A 0 34 . 34 SER A O   31.21 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 87  6.011  -0.119  5.877   1 88
+ATOM C CB  . SER A 0 34 . 34 SER A CB  42.34 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 88  7.808  1.765   7.711   1 89
+ATOM O OG  . SER A 0 34 . 34 SER A OG  nan   1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 89  8.245  0.955   8.726   1 90
+ATOM N N   . GLY A 0 35 . 35 GLY A N   64.41 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 90  7.754  -1.328  6.582   1 91
+ATOM C CA  . GLY A 0 35 . 35 GLY A CA  40.55 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 91  7.065  -2.617  6.497   1 92
+ATOM C C   . GLY A 0 35 . 35 GLY A C   2.3   1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 92  7.517  -3.633  7.561   1 93
+ATOM O O   . GLY A 0 35 . 35 GLY A O   31.23 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 93  8.696  -3.608  7.991   1 94
+ATOM N N   . VAL A 0 36 . 36 VAL A N   31.53 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 94  6.541  -4.502  7.916   1 95
+ATOM C CA  . VAL A 0 36 . 36 VAL A CA  1.25  1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 95  6.804  -5.615  8.859   1 96
+ATOM C C   . VAL A 0 36 . 36 VAL A C   35.22 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 96  6.287  -6.914  8.229   1 97
+ATOM O O   . VAL A 0 36 . 36 VAL A O   70.03 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 97  5.096  -7.022  7.853   1 98
+ATOM C CB  . VAL A 0 36 . 36 VAL A CB  14.14 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 98  6.175  -5.381  10.236  1 99
+ATOM C CG1 . VAL A 0 36 . 36 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 99  6.688  -4.063  10.841  1 100
+ATOM C CG2 . VAL A 0 36 . 36 VAL A CG2 70.21 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 100 6.503  -6.504  11.193  1 101
+ATOM N N   . VAL A 0 37 . 37 VAL A N   32.51 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 101 7.114  -7.91   8.118   1 102
+ATOM C CA  . VAL A 0 37 . 37 VAL A CA  54.12 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 102 6.742  -9.277  7.735   1 103
+ATOM C C   . VAL A 0 37 . 37 VAL A C   45.21 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 103 6.406  -10.049 9.014   1 104
+ATOM O O   . VAL A 0 37 . 37 VAL A O   72.31 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 104 7.277  -10.22  9.864   1 105
+ATOM C CB  . VAL A 0 37 . 37 VAL A CB  52.02 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 105 7.846  -9.971  6.924   1 106
+ATOM C CG1 . VAL A 0 37 . 37 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 106 8.178  -9.172  5.664   1 107
+ATOM C CG2 . VAL A 0 37 . 37 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 107 7.392  -11.377 6.504   1 108
+ATOM N N   . VAL A 0 38 . 38 VAL A N   13.13 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 108 5.142  -10.443 9.145   1 109
+ATOM C CA  . VAL A 0 38 . 38 VAL A CA  5.11  1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 109 4.663  -11.224 10.298  1 110
+ATOM C C   . VAL A 0 38 . 38 VAL A C   5.43  1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 110 4.041  -12.523 9.787   1 111
+ATOM O O   . VAL A 0 38 . 38 VAL A O   54.31 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 111 2.935  -12.543 9.223   1 112
+ATOM C CB  . VAL A 0 38 . 38 VAL A CB  72.04 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 112 3.658  -10.428 11.142  1 113
+ATOM C CG1 . VAL A 0 38 . 38 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 113 4.295  -9.105  11.616  1 114
+ATOM C CG2 . VAL A 0 38 . 38 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 114 3.228  -11.234 12.368  1 115
+ATOM N N   . GLY A 0 39 . 39 GLY A N   22.44 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 115 4.758  -13.627 9.956   1 116
+ATOM C CA  . GLY A 0 39 . 39 GLY A CA  63.33 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 116 4.362  -14.935 9.427   1 117
+ATOM C C   . GLY A 0 39 . 39 GLY A C   14.11 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 117 4.258  -14.915 7.893   1 118
+ATOM O O   . GLY A 0 39 . 39 GLY A O   43.35 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 118 5.266  -14.874 7.22    1 119
+ATOM N N   . ASP A 0 40 . 40 ASP A N   72.22 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 119 3.018  -14.782 7.391   1 120
+ATOM C CA  . ASP A 0 40 . 40 ASP A CA  24.32 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 120 2.709  -14.907 5.985   1 121
+ATOM C C   . ASP A 0 40 . 40 ASP A C   44.11 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 121 2.207  -13.589 5.355   1 122
+ATOM O O   . ASP A 0 40 . 40 ASP A O   33.53 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 122 1.821  -13.56  4.198   1 123
+ATOM C CB  . ASP A 0 40 . 40 ASP A CB  71.13 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 123 1.718  -16.025 5.8     1 124
+ATOM C CG  . ASP A 0 40 . 40 ASP A CG  30.3  1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 124 2.18   -17.378 6.302   1 125
+ATOM O OD1 . ASP A 0 40 . 40 ASP A OD1 22.21 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 125 2.978  -18.032 5.582   1 126
+ATOM O OD2 . ASP A 0 40 . 40 ASP A OD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 126 1.787  -17.778 7.44    1 127
+ATOM N N   . VAL A 0 41 . 41 VAL A N   23.02 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 127 2.132  -12.515 6.116   1 128
+ATOM C CA  . VAL A 0 41 . 41 VAL A CA  5.22  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 128 1.687  -11.235 5.63    1 129
+ATOM C C   . VAL A 0 41 . 41 VAL A C   5.12  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 129 2.771  -10.151 5.721   1 130
+ATOM O O   . VAL A 0 41 . 41 VAL A O   63.45 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 130 3.436  -10.063 6.758   1 131
+ATOM C CB  . VAL A 0 41 . 41 VAL A CB  13.3  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 131 0.379  -10.759 6.284   1 132
+ATOM C CG1 . VAL A 0 41 . 41 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 132 -0.764 -11.721 5.991   1 133
+ATOM C CG2 . VAL A 0 41 . 41 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 133 0.569  -10.642 7.817   1 134
+ATOM N N   . VAL A 0 42 . 42 VAL A N   30.15 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 134 2.886  -9.312  4.751   1 135
+ATOM C CA  . VAL A 0 42 . 42 VAL A CA  30.21 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 135 3.75   -8.13   4.76    1 136
+ATOM C C   . VAL A 0 42 . 42 VAL A C   72.01 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 136 2.872  -6.9    4.972   1 137
+ATOM O O   . VAL A 0 42 . 42 VAL A O   5.4   1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 137 2.022  -6.548  4.142   1 138
+ATOM C CB  . VAL A 0 42 . 42 VAL A CB  42.4  1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 138 4.576  -8.005  3.461   1 139
+ATOM C CG1 . VAL A 0 42 . 42 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 139 5.469  -9.244  3.275   1 140
+ATOM C CG2 . VAL A 0 42 . 42 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 140 5.45   -6.802  3.51    1 141
+ATOM N N   . VAL A 0 43 . 43 VAL A N   63.14 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 141 2.942  -6.248  6.053   1 142
+ATOM C CA  . VAL A 0 43 . 43 VAL A CA  5.25  1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 142 2.282  -4.978  6.349   1 143
+ATOM C C   . VAL A 0 43 . 43 VAL A C   14.12 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 143 3.235  -3.831  5.96    1 144
+ATOM O O   . VAL A 0 43 . 43 VAL A O   75.2  1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 144 4.236  -3.611  6.623   1 145
+ATOM C CB  . VAL A 0 43 . 43 VAL A CB  64.21 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 145 1.85   -4.871  7.823   1 146
+ATOM C CG1 . VAL A 0 43 . 43 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 146 0.964  -6.067  8.214   1 147
+ATOM C CG2 . VAL A 0 43 . 43 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 147 1.042  -3.582  8.067   1 148
+ATOM N N   . VAL A 0 44 . 44 VAL A N   74.41 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 148 2.945  -3.134  4.892   1 149
+ATOM C CA  . VAL A 0 44 . 44 VAL A CA  64.25 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 149 3.711  -1.981  4.433   1 150
+ATOM C C   . VAL A 0 44 . 44 VAL A C   63.33 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 150 2.955  -0.702  4.843   1 151
+ATOM O O   . VAL A 0 44 . 44 VAL A O   41.54 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 151 1.856  -0.429  4.341   1 152
+ATOM C CB  . VAL A 0 44 . 44 VAL A CB  41.15 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 152 3.962  -2.028  2.899   1 153
+ATOM C CG1 . VAL A 0 44 . 44 VAL A CG1 32.13 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 153 4.649  -3.329  2.499   1 154
+ATOM C CG2 . VAL A 0 44 . 44 VAL A CG2 72.33 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 154 4.825  -0.858  2.47    1 155
+ATOM N N   . VAL A 0 45 . 45 VAL A N   41.23 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 155 3.57   0.113   5.666   1 156
+ATOM C CA  . VAL A 0 45 . 45 VAL A CA  55.03 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 156 3.054  1.412   6.091   1 157
+ATOM C C   . VAL A 0 45 . 45 VAL A C   44.2  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 157 3.875  2.496   5.363   1 158
+ATOM O O   . VAL A 0 45 . 45 VAL A O   62.02 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 158 5.027  2.711   5.676   1 159
+ATOM C CB  . VAL A 0 45 . 45 VAL A CB  41.1  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 159 3.104  1.585   7.624   1 160
+ATOM C CG1 . VAL A 0 45 . 45 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 160 2.366  0.445   8.317   1 161
+ATOM C CG2 . VAL A 0 45 . 45 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 161 2.456  2.906   8.054   1 162
+ATOM N N   . ILE A 0 46 . 46 ILE A N   73.34 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 162 3.251  3.185   4.455   1 163
+ATOM C CA  . ILE A 0 46 . 46 ILE A CA  5.32  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 163 3.839  4.338   3.767   1 164
+ATOM C C   . ILE A 0 46 . 46 ILE A C   34.13 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 164 3.329  5.597   4.475   1 165
+ATOM O O   . ILE A 0 46 . 46 ILE A O   13.2  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 165 2.13   5.9     4.431   1 166
+ATOM C CB  . ILE A 0 46 . 46 ILE A CB  11.13 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 166 3.476  4.339   2.273   1 167
+ATOM C CG1 . ILE A 0 46 . 46 ILE A CG1 53.35 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 167 3.888  3.01    1.628   1 168
+ATOM C CG2 . ILE A 0 46 . 46 ILE A CG2 21.12 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 168 4.162  5.485   1.56    1 169
+ATOM C CD1 . ILE A 0 46 . 46 ILE A CD1 73.2  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 169 3.427  2.873   0.192   1 170
+ATOM N N   . VAL A 0 47 . 47 VAL A N   3.35  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 170 4.227  6.321   5.116   1 171
+ATOM C CA  . VAL A 0 47 . 47 VAL A CA  40.34 1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 171 3.897  7.532   5.878   1 172
+ATOM C C   . VAL A 0 47 . 47 VAL A C   2.24  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 172 4.061  8.762   4.979   1 173
+ATOM O O   . VAL A 0 47 . 47 VAL A O   24.0  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 173 5.113  8.958   4.374   1 174
+ATOM C CB  . VAL A 0 47 . 47 VAL A CB  44.01 1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 174 4.767  7.644   7.147   1 175
+ATOM C CG1 . VAL A 0 47 . 47 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 175 4.62   6.389   8.007   1 176
+ATOM C CG2 . VAL A 0 47 . 47 VAL A CG2 1.2   1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 176 4.322  8.86    7.997   1 177
+ATOM N N   . GLY A 0 48 . 48 GLY A N   10.31 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 177 3.033  9.573   4.902   1 178
+ATOM C CA  . GLY A 0 48 . 48 GLY A CA  72.24 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 178 3.07   10.843  4.165   1 179
+ATOM C C   . GLY A 0 48 . 48 GLY A C   72.41 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 179 2.786  10.708  2.68    1 180
+ATOM O O   . GLY A 0 48 . 48 GLY A O   55.0  1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 180 3.681  10.945  1.87    1 181
+ATOM N N   . VAL A 0 49 . 49 VAL A N   21.23 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 181 1.583  10.444  2.294   1 182
+ATOM C CA  . VAL A 0 49 . 49 VAL A CA  15.53 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 182 1.141  10.295  0.908   1 183
+ATOM C C   . VAL A 0 49 . 49 VAL A C   11.33 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 183 -0.006 11.286  0.634   1 184
+ATOM O O   . VAL A 0 49 . 49 VAL A O   60.23 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 184 -0.9   11.437  1.469   1 185
+ATOM C CB  . VAL A 0 49 . 49 VAL A CB  32.3  1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 185 0.719  8.849   0.598   1 186
+ATOM C CG1 . VAL A 0 49 . 49 VAL A CG1 74.54 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 186 1.859  7.883   0.898   1 187
+ATOM C CG2 . VAL A 0 49 . 49 VAL A CG2 13.52 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 187 0.316  8.683   -0.879  1 188
+ATOM N N   . SER A 0 50 . 50 SER A N   21.25 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 188 -0.046 11.952  -0.514  1 189
+ATOM C CA  . SER A 0 50 . 50 SER A CA  63.22 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 189 -1.179 12.758  -0.963  1 190
+ATOM C C   . SER A 0 50 . 50 SER A C   4.02  1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 190 -2.297 11.874  -1.5    1 191
+ATOM O O   . SER A 0 50 . 50 SER A O   51.33 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 191 -2.043 10.746  -1.969  1 192
+ATOM C CB  . SER A 0 50 . 50 SER A CB  41.0  1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 192 -0.749 13.778  -2.028  1 193
+ATOM O OG  . SER A 0 50 . 50 SER A OG  nan   1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 193 -0.358 13.139  -3.2    1 194
+ATOM N N   . VAL A 0 51 . 51 VAL A N   3.43  1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 194 -3.536 12.372  -1.525  1 195
+ATOM C CA  . VAL A 0 51 . 51 VAL A CA  40.15 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 195 -4.708 11.64   -1.996  1 196
+ATOM C C   . VAL A 0 51 . 51 VAL A C   53.45 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 196 -4.628 11.327  -3.5    1 197
+ATOM O O   . VAL A 0 51 . 51 VAL A O   44.05 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 197 -5.016 10.233  -3.93   1 198
+ATOM C CB  . VAL A 0 51 . 51 VAL A CB  35.23 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 198 -5.967 12.441  -1.667  1 199
+ATOM C CG1 . VAL A 0 51 . 51 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 199 -6.124 12.602  -0.151  1 200
+ATOM C CG2 . VAL A 0 51 . 51 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 200 -7.208 11.728  -2.201  1 201
+ATOM N N   . GLU A 0 52 . 52 GLU A N   71.23 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 201 -4.043 12.249  -4.299  1 202
+ATOM C CA  . GLU A 0 52 . 52 GLU A CA  72.51 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 202 -3.869 12.041  -5.724  1 203
+ATOM C C   . GLU A 0 52 . 52 GLU A C   35.43 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 203 -2.98  10.825  -6.015  1 204
+ATOM O O   . GLU A 0 52 . 52 GLU A O   74.42 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 204 -3.346 9.941   -6.794  1 205
+ATOM C CB  . GLU A 0 52 . 52 GLU A CB  64.43 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 205 -3.263 13.31   -6.354  1 206
+ATOM C CG  . GLU A 0 52 . 52 GLU A CG  5.31  1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 206 -4.201 14.541  -6.249  1 207
+ATOM C CD  . GLU A 0 52 . 52 GLU A CD  40.31 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 207 -3.507 15.83   -6.647  1 208
+ATOM O OE1 . GLU A 0 52 . 52 GLU A OE1 71.04 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 208 -2.672 16.357  -5.803  1 209
+ATOM O OE2 . GLU A 0 52 . 52 GLU A OE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 209 -3.781 16.338  -7.697  1 210
+ATOM N N   . GLU A 0 53 . 53 GLU A N   51.43 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 210 -1.87  10.677  -5.382  1 211
+ATOM C CA  . GLU A 0 53 . 53 GLU A CA  2.42  1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 211 -0.972 9.535   -5.505  1 212
+ATOM C C   . GLU A 0 53 . 53 GLU A C   53.14 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 212 -1.487 8.29    -4.783  1 213
+ATOM O O   . GLU A 0 53 . 53 GLU A O   63.54 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 213 -1.183 7.162   -5.186  1 214
+ATOM C CB  . GLU A 0 53 . 53 GLU A CB  55.32 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 214 0.425  9.918   -4.998  1 215
+ATOM C CG  . GLU A 0 53 . 53 GLU A CG  nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 215 1.138  10.921  -5.872  1 216
+ATOM C CD  . GLU A 0 53 . 53 GLU A CD  nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 216 2.505  11.293  -5.394  1 217
+ATOM O OE1 . GLU A 0 53 . 53 GLU A OE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 217 2.642  11.771  -4.216  1 218
+ATOM O OE2 . GLU A 0 53 . 53 GLU A OE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 218 3.501  11.127  -6.128  1 219
+ATOM N N   . LEU A 0 54 . 54 LEU A N   11.33 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 219 -2.315 8.459   -3.774  1 220
+ATOM C CA  . LEU A 0 54 . 54 LEU A CA  45.33 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 220 -2.984 7.336   -3.085  1 221
+ATOM C C   . LEU A 0 54 . 54 LEU A C   51.31 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 221 -3.687 6.423   -4.101  1 222
+ATOM O O   . LEU A 0 54 . 54 LEU A O   71.43 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 222 -3.562 5.187   -4.028  1 223
+ATOM C CB  . LEU A 0 54 . 54 LEU A CB  42.32 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 223 -3.984 7.895   -2.075  1 224
+ATOM C CG  . LEU A 0 54 . 54 LEU A CG  1.32  1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 224 -4.81  6.845   -1.288  1 225
+ATOM C CD1 . LEU A 0 54 . 54 LEU A CD1 nan   1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 225 -3.936 6.193   -0.253  1 226
+ATOM C CD2 . LEU A 0 54 . 54 LEU A CD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 226 -5.972 7.472   -0.615  1 227
+ATOM N N   . VAL A 0 55 . 55 VAL A N   31.44 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 227 -4.31  7.051   -5.113  1 228
+ATOM C CA  . VAL A 0 55 . 55 VAL A CA  60.35 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 228 -5.023 6.28    -6.148  1 229
+ATOM C C   . VAL A 0 55 . 55 VAL A C   71.42 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 229 -4.061 5.44    -7.017  1 230
+ATOM O O   . VAL A 0 55 . 55 VAL A O   41.42 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 230 -4.246 4.209   -7.183  1 231
+ATOM C CB  . VAL A 0 55 . 55 VAL A CB  43.34 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 231 -5.857 7.227   -7.027  1 232
+ATOM C CG1 . VAL A 0 55 . 55 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 232 -6.966 7.901   -6.197  1 233
+ATOM C CG2 . VAL A 0 55 . 55 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 233 -6.526 6.463   -8.17   1 234
+ATOM N N   . VAL A 0 56 . 56 VAL A N   42.21 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 234 -2.964 6.033   -7.415  1 235
+ATOM C CA  . VAL A 0 56 . 56 VAL A CA  42.03 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 235 -1.954 5.33    -8.235  1 236
+ATOM C C   . VAL A 0 56 . 56 VAL A C   23.13 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 236 -1.309 4.172   -7.483  1 237
+ATOM O O   . VAL A 0 56 . 56 VAL A O   2.13  1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 237 -1.246 3.035   -8.009  1 238
+ATOM C CB  . VAL A 0 56 . 56 VAL A CB  52.33 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 238 -0.879 6.331   -8.711  1 239
+ATOM C CG1 . VAL A 0 56 . 56 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 239 -1.543 7.439   -9.515  1 240
+ATOM C CG2 . VAL A 0 56 . 56 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 240 0.156  5.65    -9.603  1 241
+ATOM N N   . ILE A 0 57 . 57 ILE A N   70.34 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 241 -0.903 4.365   -6.26   1 242
+ATOM C CA  . ILE A 0 57 . 57 ILE A CA  20.22 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 242 -0.264 3.345   -5.42   1 243
+ATOM C C   . ILE A 0 57 . 57 ILE A C   20.22 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 243 -1.235 2.212   -5.083  1 244
+ATOM O O   . ILE A 0 57 . 57 ILE A O   13.12 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 244 -0.884 1.04    -5.185  1 245
+ATOM C CB  . ILE A 0 57 . 57 ILE A CB  64.33 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 245 0.308  4.004   -4.17   1 246
+ATOM C CG1 . ILE A 0 57 . 57 ILE A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 246 1.475  4.927   -4.537  1 247
+ATOM C CG2 . ILE A 0 57 . 57 ILE A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 247 0.781  2.93    -3.184  1 248
+ATOM C CD1 . ILE A 0 57 . 57 ILE A CD1 63.45 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 248 1.885  5.884   -3.448  1 249
+ATOM N N   . VAL A 0 58 . 58 VAL A N   45.14 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 249 -2.482 2.587   -4.72   1 250
+ATOM C CA  . VAL A 0 58 . 58 VAL A CA  52.34 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 250 -3.488 1.572   -4.353  1 251
+ATOM C C   . VAL A 0 58 . 58 VAL A C   73.44 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 251 -3.912 0.732   -5.584  1 252
+ATOM O O   . VAL A 0 58 . 58 VAL A O   32.03 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 252 -4.127 -0.479  -5.486  1 253
+ATOM C CB  . VAL A 0 58 . 58 VAL A CB  14.25 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 253 -4.698 2.246   -3.689  1 254
+ATOM C CG1 . VAL A 0 58 . 58 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 254 -4.318 2.792   -2.293  1 255
+ATOM C CG2 . VAL A 0 58 . 58 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 255 -5.841 1.237   -3.504  1 256
+ATOM N N   . GLU A 0 59 . 59 GLU A N   44.02 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 256 -4.016 1.341   -6.71   1 257
+ATOM C CA  . GLU A 0 59 . 59 GLU A CA  65.23 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 257 -4.317 0.619   -7.95   1 258
+ATOM C C   . GLU A 0 59 . 59 GLU A C   61.15 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 258 -3.193 -0.314  -8.365  1 259
+ATOM O O   . GLU A 0 59 . 59 GLU A O   61.2  1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 259 -3.418 -1.491  -8.59   1 260
+ATOM C CB  . GLU A 0 59 . 59 GLU A CB  32.32 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 260 -4.622 1.605   -9.078  1 261
+ATOM C CG  . GLU A 0 59 . 59 GLU A CG  13.01 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 261 -5.879 2.318   -8.927  1 262
+ATOM C CD  . GLU A 0 59 . 59 GLU A CD  51.33 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 262 -6.973 2.035   -9.952  1 263
+ATOM O OE1 . GLU A 0 59 . 59 GLU A OE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 263 -6.729 2.289   -11.095 1 264
+ATOM O OE2 . GLU A 0 59 . 59 GLU A OE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 264 -8.067 1.537   -9.571  1 265
+ATOM N N   . ALA A 0 60 . 60 ALA A N   41.04 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 265 -1.986 0.095   -8.399  1 266
+ATOM C CA  . ALA A 0 60 . 60 ALA A CA  33.4  1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 266 -0.819 -0.764  -8.646  1 267
+ATOM C C   . ALA A 0 60 . 60 ALA A C   53.34 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 267 -0.725 -1.926  -7.675  1 268
+ATOM O O   . ALA A 0 60 . 60 ALA A O   14.14 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 268 -0.384 -3.03   -8.06   1 269
+ATOM C CB  . ALA A 0 60 . 60 ALA A CB  65.21 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 269 0.427  0.095   -8.571  1 270
+ATOM N N   . ALA A 0 61 . 61 ALA A N   10.32 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 270 -1.092 -1.695  -6.402  1 271
+ATOM C CA  . ALA A 0 61 . 61 ALA A CA  72.3  1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 271 -1.175 -2.798  -5.425  1 272
+ATOM C C   . ALA A 0 61 . 61 ALA A C   41.42 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 272 -2.146 -3.858  -5.906  1 273
+ATOM O O   . ALA A 0 61 . 61 ALA A O   33.51 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 273 -1.883 -5.054  -5.787  1 274
+ATOM C CB  . ALA A 0 61 . 61 ALA A CB  30.0  1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 274 -1.56  -2.271  -4.048  1 275
+ATOM N N   . LYS A 0 62 . 62 LYS A N   4.12  1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 275 -3.297 -3.465  -6.495  1 276
+ATOM C CA  . LYS A 0 62 . 62 LYS A CA  33.23 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 276 -4.22  -4.373  -7.139  1 277
+ATOM C C   . LYS A 0 62 . 62 LYS A C   1.24  1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 277 -3.609 -5.076  -8.35   1 278
+ATOM O O   . LYS A 0 62 . 62 LYS A O   32.32 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 278 -3.844 -6.258  -8.585  1 279
+ATOM C CB  . LYS A 0 62 . 62 LYS A CB  15.01 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 279 -5.465 -3.612  -7.576  1 280
+ATOM C CG  . LYS A 0 62 . 62 LYS A CG  52.35 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 280 -6.358 -3.167  -6.451  1 281
+ATOM C CD  . LYS A 0 62 . 62 LYS A CD  34.04 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 281 -7.462 -2.235  -6.923  1 282
+ATOM C CE  . LYS A 0 62 . 62 LYS A CE  nan   1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 282 -8.223 -1.619  -5.753  1 283
+ATOM N NZ  . LYS A 0 62 . 62 LYS A NZ  nan   1.0 +1 -1 -1 False <M> -1 0 . A62 -1 False 283 -9.063 -0.447  -6.163  1 284
+ATOM N N   . GLU A 0 63 . 63 GLU A N   4.41  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 284 -2.8   -4.289  -9.164  1 285
+ATOM C CA  . GLU A 0 63 . 63 GLU A CA  2.54  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 285 -2.112 -4.867  -10.306 1 286
+ATOM C C   . GLU A 0 63 . 63 GLU A C   23.41 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 286 -1.086 -5.917  -9.889  1 287
+ATOM O O   . GLU A 0 63 . 63 GLU A O   2.13  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 287 -1.071 -7.035  -10.401 1 288
+ATOM C CB  . GLU A 0 63 . 63 GLU A CB  12.44 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 288 -1.462 -3.774  -11.146 1 289
+ATOM C CG  . GLU A 0 63 . 63 GLU A CG  32.2  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 289 -2.456 -2.914  -11.898 1 290
+ATOM C CD  . GLU A 0 63 . 63 GLU A CD  5.32  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 290 -1.849 -2.094  -13.041 1 291
+ATOM O OE1 . GLU A 0 63 . 63 GLU A OE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 291 -0.959 -1.254  -12.738 1 292
+ATOM O OE2 . GLU A 0 63 . 63 GLU A OE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 292 -2.262 -2.289  -14.154 1 293
+ATOM N N   . VAL A 0 64 . 64 VAL A N   4.31  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 293 -0.308 -5.684  -8.882  1 294
+ATOM C CA  . VAL A 0 64 . 64 VAL A CA  2.33  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 294 0.629  -6.655  -8.296  1 295
+ATOM C C   . VAL A 0 64 . 64 VAL A C   3.42  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 295 -0.098 -7.905  -7.823  1 296
+ATOM O O   . VAL A 0 64 . 64 VAL A O   11.24 1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 296 0.256  -9.019  -8.216  1 297
+ATOM C CB  . VAL A 0 64 . 64 VAL A CB  20.54 1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 297 1.445  -6.021  -7.159  1 298
+ATOM C CG1 . VAL A 0 64 . 64 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 298 2.397  -4.966  -7.708  1 299
+ATOM C CG2 . VAL A 0 64 . 64 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 299 2.26   -7.07   -6.441  1 300
+ATOM N N   . ALA A 0 65 . 65 ALA A N   22.02 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 300 -1.174 -7.751  -7.05   1 301
+ATOM C CA  . ALA A 0 65 . 65 ALA A CA  42.2  1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 301 -1.946 -8.893  -6.559  1 302
+ATOM C C   . ALA A 0 65 . 65 ALA A C   22.03 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 302 -2.509 -9.723  -7.717  1 303
+ATOM O O   . ALA A 0 65 . 65 ALA A O   30.4  1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 303 -2.558 -10.944 -7.624  1 304
+ATOM C CB  . ALA A 0 65 . 65 ALA A CB  44.44 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 304 -3.054 -8.395  -5.651  1 305
+ATOM N N   . LYS A 0 66 . 66 LYS A N   64.34 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 305 -2.797 -9.039  -8.855  1 306
+ATOM C CA  . LYS A 0 66 . 66 LYS A CA  60.33 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 306 -3.298 -9.742  -10.041 1 307
+ATOM C C   . LYS A 0 66 . 66 LYS A C   44.21 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 307 -2.233 -10.577 -10.759 1 308
+ATOM O O   . LYS A 0 66 . 66 LYS A O   54.15 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 308 -2.443 -11.754 -11.057 1 309
+ATOM C CB  . LYS A 0 66 . 66 LYS A CB  34.21 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 309 -3.893 -8.732  -11.033 1 310
+ATOM C CG  . LYS A 0 66 . 66 LYS A CG  55.5  1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 310 -5.299 -8.268  -10.666 1 311
+ATOM C CD  . LYS A 0 66 . 66 LYS A CD  74.04 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 311 -5.837 -7.203  -11.643 1 312
+ATOM C CE  . LYS A 0 66 . 66 LYS A CE  45.11 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 312 -7.223 -6.754  -11.252 1 313
+ATOM N NZ  . LYS A 0 66 . 66 LYS A NZ  31.51 1.0 +1 -1 -1 False <M> -1 0 . A66 -1 False 313 -7.731 -5.68   -12.131 1 314
+ATOM N N   . VAL A 0 67 . 67 VAL A N   12.42 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 314 -1.115 -10.048 -11.111 1 315
+ATOM C CA  . VAL A 0 67 . 67 VAL A CA  51.44 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 315 -0.017 -10.756 -11.78  1 316
+ATOM C C   . VAL A 0 67 . 67 VAL A C   65.43 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 316 0.501  -11.909 -10.921 1 317
+ATOM O O   . VAL A 0 67 . 67 VAL A O   11.44 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 317 0.721  -13.022 -11.446 1 318
+ATOM C CB  . VAL A 0 67 . 67 VAL A CB  35.22 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 318 1.116  -9.785  -12.137 1 319
+ATOM C CG1 . VAL A 0 67 . 67 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 319 0.613  -8.754  -13.157 1 320
+ATOM C CG2 . VAL A 0 67 . 67 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 320 2.308  -10.506 -12.723 1 321
+ATOM N N   . PHE A 0 68 . 68 PHE A N   3.33  1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 321 0.631  -11.64  -9.572  1 322
+ATOM C CA  . PHE A 0 68 . 68 PHE A CA  40.02 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 322 1.06   -12.655 -8.624  1 323
+ATOM C C   . PHE A 0 68 . 68 PHE A C   42.13 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 323 -0.092 -13.51  -8.099  1 324
+ATOM O O   . PHE A 0 68 . 68 PHE A O   4.35  1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 324 0.162  -14.579 -7.487  1 325
+ATOM C CB  . PHE A 0 68 . 68 PHE A CB  74.25 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 325 1.847  -12.001 -7.462  1 326
+ATOM C CG  . PHE A 0 68 . 68 PHE A CG  51.15 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 326 3.17   -11.42  -7.892  1 327
+ATOM C CD1 . PHE A 0 68 . 68 PHE A CD1 22.05 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 327 4.283  -12.25  -8.09   1 328
+ATOM C CD2 . PHE A 0 68 . 68 PHE A CD2 44.23 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 328 3.297  -10.058 -8.085  1 329
+ATOM C CE1 . PHE A 0 68 . 68 PHE A CE1 24.23 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 329 5.475  -11.718 -8.496  1 330
+ATOM C CE2 . PHE A 0 68 . 68 PHE A CE2 24.13 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 330 4.518  -9.53   -8.477  1 331
+ATOM C CZ  . PHE A 0 68 . 68 PHE A CZ  12.24 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 331 5.611  -10.37  -8.729  1 332
+ATOM N N   . GLY A 0 69 . 69 GLY A N   14.0  1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 332 -1.396 -13.116 -8.473  1 333
+ATOM C CA  . GLY A 0 69 . 69 GLY A CA  45.02 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 333 -2.549 -13.833 -7.945  1 334
+ATOM C C   . GLY A 0 69 . 69 GLY A C   14.14 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 334 -2.551 -13.969 -6.432  1 335
+ATOM O O   . GLY A 0 69 . 69 GLY A O   15.35 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 335 -3.144 -14.898 -5.865  1 336
+ATOM N N   . ILE A 0 70 . 70 ILE A N   51.44 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 336 -1.952 -13.095 -5.736  1 337
+ATOM C CA  . ILE A 0 70 . 70 ILE A CA  65.15 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 337 -1.777 -13.08  -4.261  1 338
+ATOM C C   . ILE A 0 70 . 70 ILE A C   31.23 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 338 -2.777 -12.104 -3.602  1 339
+ATOM O O   . ILE A 0 70 . 70 ILE A O   52.42 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 339 -3.28  -11.186 -4.226  1 340
+ATOM C CB  . ILE A 0 70 . 70 ILE A CB  43.11 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 340 -0.341 -12.778 -3.854  1 341
+ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 61.24 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 341 0.079  -11.371 -4.353  1 342
+ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 30.34 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 342 0.626  -13.901 -4.335  1 343
+ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 51.11 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 343 1.446  -10.893 -3.822  1 344
+ATOM N N   . PRO A 0 71 . 71 PRO A N   22.03 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 344 -3.013 -12.224 -2.316  1 345
+ATOM C CA  . PRO A 0 71 . 71 PRO A CA  31.14 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 345 -3.922 -11.35  -1.598  1 346
+ATOM C C   . PRO A 0 71 . 71 PRO A C   45.13 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 346 -3.287 -10.003 -1.247  1 347
+ATOM O O   . PRO A 0 71 . 71 PRO A O   64.41 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 347 -2.164 -9.973  -0.758  1 348
+ATOM C CB  . PRO A 0 71 . 71 PRO A CB  75.41 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 348 -4.329 -12.092 -0.329  1 349
+ATOM C CG  . PRO A 0 71 . 71 PRO A CG  nan   1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 349 -3.179 -12.981 -0.026  1 350
+ATOM C CD  . PRO A 0 71 . 71 PRO A CD  nan   1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 350 -2.686 -13.372 -1.407  1 351
+ATOM N N   . VAL A 0 72 . 72 VAL A N   71.31 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 351 -4.132 -8.869  -1.407  1 352
+ATOM C CA  . VAL A 0 72 . 72 VAL A CA  21.44 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 352 -3.735 -7.57   -1.004  1 353
+ATOM C C   . VAL A 0 72 . 72 VAL A C   31.25 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 353 -4.887 -6.892  -0.218  1 354
+ATOM O O   . VAL A 0 72 . 72 VAL A O   73.2  1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 354 -6.029 -6.853  -0.689  1 355
+ATOM C CB  . VAL A 0 72 . 72 VAL A CB  14.11 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 355 -3.305 -6.706  -2.215  1 356
+ATOM C CG1 . VAL A 0 72 . 72 VAL A CG1 73.25 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 356 -2.026 -7.255  -2.83   1 357
+ATOM C CG2 . VAL A 0 72 . 72 VAL A CG2 13.24 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 357 -3.041 -5.285  -1.786  1 358
+ATOM N N   . ALA A 0 73 . 73 ALA A N   12.25 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 358 -4.55  -6.403  0.961   1 359
+ATOM C CA  . ALA A 0 73 . 73 ALA A CA  43.31 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 359 -5.434 -5.524  1.752   1 360
+ATOM C C   . ALA A 0 73 . 73 ALA A C   42.41 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 360 -4.686 -4.206  2.01    1 361
+ATOM O O   . ALA A 0 73 . 73 ALA A O   10.03 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 361 -3.549 -4.196  2.455   1 362
+ATOM C CB  . ALA A 0 73 . 73 ALA A CB  12.11 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 362 -5.841 -6.183  3.07    1 363
+ATOM N N   . VAL A 0 74 . 74 VAL A N   14.22 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 363 -5.298 -3.104  1.829   1 364
+ATOM C CA  . VAL A 0 74 . 74 VAL A CA  2.41  1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 364 -4.752 -1.776  2.061   1 365
+ATOM C C   . VAL A 0 74 . 74 VAL A C   31.32 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 365 -5.704 -1.024  3.003   1 366
+ATOM O O   . VAL A 0 74 . 74 VAL A O   24.33 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 366 -6.89  -0.941  2.739   1 367
+ATOM C CB  . VAL A 0 74 . 74 VAL A CB  71.53 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 367 -4.556 -1.015  0.723   1 368
+ATOM C CG1 . VAL A 0 74 . 74 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 368 -3.702 -1.789  -0.234  1 369
+ATOM C CG2 . VAL A 0 74 . 74 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 369 -3.956 0.333   0.982   1 370
+ATOM N N   . VAL A 0 75 . 75 VAL A N   74.53 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 370 -5.27  -0.481  4.038   1 371
+ATOM C CA  . VAL A 0 75 . 75 VAL A CA  61.31 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 371 -6.003 0.384   4.971   1 372
+ATOM C C   . VAL A 0 75 . 75 VAL A C   42.52 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 372 -5.514 1.829   4.75    1 373
+ATOM O O   . VAL A 0 75 . 75 VAL A O   23.22 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 373 -4.342 2.132   4.946   1 374
+ATOM C CB  . VAL A 0 75 . 75 VAL A CB  60.05 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 374 -5.805 -0.061  6.445   1 375
+ATOM C CG1 . VAL A 0 75 . 75 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 375 -6.292 -1.491  6.641   1 376
+ATOM C CG2 . VAL A 0 75 . 75 VAL A CG2 40.25 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 376 -6.606 0.852   7.402   1 377
+ATOM N N   . VAL A 0 76 . 76 VAL A N   44.14 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 377 -6.363 2.717   4.347   1 378
+ATOM C CA  . VAL A 0 76 . 76 VAL A CA  43.11 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 378 -6.069 4.143   4.261   1 379
+ATOM C C   . VAL A 0 76 . 76 VAL A C   4.14  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 379 -6.233 4.777   5.667   1 380
+ATOM O O   . VAL A 0 76 . 76 VAL A O   35.03 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 380 -7.338 4.76    6.224   1 381
+ATOM C CB  . VAL A 0 76 . 76 VAL A CB  23.03 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 381 -6.957 4.841   3.23    1 382
+ATOM C CG1 . VAL A 0 76 . 76 VAL A CG1 24.4  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 382 -6.811 4.186   1.868   1 383
+ATOM C CG2 . VAL A 0 76 . 76 VAL A CG2 10.3  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 383 -6.608 6.32    3.108   1 384
+ATOM N N   . VAL A 0 77 . 77 VAL A N   44.01 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 384 -5.082 5.312   6.19    1 385
+ATOM C CA  . VAL A 0 77 . 77 VAL A CA  12.33 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 385 -5.122 6.05    7.45    1 386
+ATOM C C   . VAL A 0 77 . 77 VAL A C   61.12 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 386 -5.583 7.485   7.13    1 387
+ATOM O O   . VAL A 0 77 . 77 VAL A O   31.51 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 387 -4.821 8.247   6.527   1 388
+ATOM C CB  . VAL A 0 77 . 77 VAL A CB  61.42 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 388 -3.764 6.034   8.202   1 389
+ATOM C CG1 . VAL A 0 77 . 77 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 389 -3.305 4.595   8.436   1 390
+ATOM C CG2 . VAL A 0 77 . 77 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 390 -3.911 6.714   9.559   1 391
+ATOM N N   . VAL A 0 78 . 78 VAL A N   50.44 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 391 -6.827 7.795   7.525   1 392
+ATOM C CA  . VAL A 0 78 . 78 VAL A CA  72.22 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 392 -7.404 9.114   7.299   1 393
+ATOM C C   . VAL A 0 78 . 78 VAL A C   3.21  1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 393 -6.857 10.139  8.29    1 394
+ATOM O O   . VAL A 0 78 . 78 VAL A O   41.33 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 394 -6.569 9.797   9.428   1 395
+ATOM C CB  . VAL A 0 78 . 78 VAL A CB  71.24 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 395 -8.937 9.091   7.314   1 396
+ATOM C CG1 . VAL A 0 78 . 78 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 396 -9.523 8.572   6.137   1 397
+ATOM C CG2 . VAL A 0 78 . 78 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 397 -9.425 8.352   8.495   1 398
+ATOM N N   . PRO A 0 79 . 79 PRO A N   75.52 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 398 -6.716 11.368  7.879   1 399
+ATOM C CA  . PRO A 0 79 . 79 PRO A CA  41.24 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 399 -6.297 12.452  8.788   1 400
+ATOM C C   . PRO A 0 79 . 79 PRO A C   64.14 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 400 -7.38  12.806  9.857   1 401
+ATOM O O   . PRO A 0 79 . 79 PRO A O   4.01  1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 401 -8.582 12.621  9.608   1 402
+ATOM C CB  . PRO A 0 79 . 79 PRO A CB  75.54 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 402 -6.005 13.658  7.87    1 403
+ATOM C CG  . PRO A 0 79 . 79 PRO A CG  53.25 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 403 -6.936 13.443  6.688   1 404
+ATOM C CD  . PRO A 0 79 . 79 PRO A CD  2.42  1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 404 -6.936 11.929  6.522   1 405
+#
+_cell.length_a      1.0
+_cell.length_b      1.0
+_cell.length_c      1.0
+_cell.angle_alpha   90.0
+_cell.angle_beta    90.0
+_cell.angle_gamma   90.0
+#
+loop_
+_condition_InternalCoordinate_1_atom.idx0 
+_condition_InternalCoordinate_1_atom.val0 
+_condition_InternalCoordinate_1_atom.val1 
+_condition_InternalCoordinate_1_atom.val2 
+0   nan nan nan
+1   nan nan nan
+2   nan nan nan
+3   nan nan nan
+4   nan nan nan
+5   nan nan nan
+6   nan nan nan
+7   nan nan nan
+8   nan nan nan
+9   nan nan nan
+10  nan nan nan
+11  nan nan nan
+12  nan nan nan
+13  nan nan nan
+14  nan nan nan
+15  nan nan nan
+16  nan nan nan
+17  nan nan nan
+18  nan nan nan
+19  nan nan nan
+20  nan nan nan
+21  nan nan nan
+22  nan nan nan
+23  nan nan nan
+24  nan nan nan
+25  nan nan nan
+26  nan nan nan
+27  nan nan nan
+28  nan nan nan
+29  nan nan nan
+30  nan nan nan
+31  nan nan nan
+32  nan nan nan
+33  nan nan nan
+34  nan nan nan
+35  nan nan nan
+36  nan nan nan
+37  nan nan nan
+38  nan nan nan
+39  nan nan nan
+40  nan nan nan
+41  nan nan nan
+42  nan nan nan
+43  nan nan nan
+44  nan nan nan
+45  nan nan nan
+46  nan nan nan
+47  nan nan nan
+48  nan nan nan
+49  nan nan nan
+50  nan nan nan
+51  nan nan nan
+52  nan nan nan
+53  nan nan nan
+54  nan nan nan
+55  nan nan nan
+56  nan nan nan
+57  nan nan nan
+58  nan nan nan
+59  nan nan nan
+60  nan nan nan
+61  nan nan nan
+62  nan nan nan
+63  nan nan nan
+64  nan nan nan
+65  nan nan nan
+66  nan nan nan
+67  nan nan nan
+68  nan nan nan
+69  nan nan nan
+70  nan nan nan
+71  nan nan nan
+72  nan nan nan
+73  nan nan nan
+74  nan nan nan
+75  nan nan nan
+76  nan nan nan
+77  nan nan nan
+78  nan nan nan
+79  nan nan nan
+80  nan nan nan
+81  nan nan nan
+82  nan nan nan
+83  nan nan nan
+84  nan nan nan
+85  nan nan nan
+86  nan nan nan
+87  nan nan nan
+88  nan nan nan
+89  nan nan nan
+90  nan nan nan
+91  nan nan nan
+92  nan nan nan
+93  nan nan nan
+94  nan nan nan
+95  nan nan nan
+96  nan nan nan
+97  nan nan nan
+98  nan nan nan
+99  nan nan nan
+100 nan nan nan
+101 nan nan nan
+102 nan nan nan
+103 nan nan nan
+104 nan nan nan
+105 nan nan nan
+106 nan nan nan
+107 nan nan nan
+108 nan nan nan
+109 nan nan nan
+110 nan nan nan
+111 nan nan nan
+112 nan nan nan
+113 nan nan nan
+114 nan nan nan
+115 nan nan nan
+116 nan nan nan
+117 nan nan nan
+118 nan nan nan
+119 nan nan nan
+120 nan nan nan
+121 nan nan nan
+122 nan nan nan
+123 nan nan nan
+124 nan nan nan
+125 nan nan nan
+126 nan nan nan
+127 nan nan nan
+128 nan nan nan
+129 nan nan nan
+130 nan nan nan
+131 nan nan nan
+132 nan nan nan
+133 nan nan nan
+134 nan nan nan
+135 nan nan nan
+136 nan nan nan
+137 nan nan nan
+138 nan nan nan
+139 nan nan nan
+140 nan nan nan
+141 nan nan nan
+142 nan nan nan
+143 nan nan nan
+144 nan nan nan
+145 nan nan nan
+146 nan nan nan
+147 nan nan nan
+148 nan nan nan
+149 nan nan nan
+150 nan nan nan
+151 nan nan nan
+152 nan nan nan
+153 nan nan nan
+154 nan nan nan
+155 nan nan nan
+156 nan nan nan
+157 nan nan nan
+158 nan nan nan
+159 nan nan nan
+160 nan nan nan
+161 nan nan nan
+162 nan nan nan
+163 nan nan nan
+164 nan nan nan
+165 nan nan nan
+166 nan nan nan
+167 nan nan nan
+168 nan nan nan
+169 nan nan nan
+170 nan nan nan
+171 nan nan nan
+172 nan nan nan
+173 nan nan nan
+174 nan nan nan
+175 nan nan nan
+176 nan nan nan
+177 nan nan nan
+178 nan nan nan
+179 nan nan nan
+180 nan nan nan
+181 nan nan nan
+182 nan nan nan
+183 nan nan nan
+184 nan nan nan
+185 nan nan nan
+186 nan nan nan
+187 nan nan nan
+188 nan nan nan
+189 nan nan nan
+190 nan nan nan
+191 nan nan nan
+192 nan nan nan
+193 nan nan nan
+194 nan nan nan
+195 nan nan nan
+196 nan nan nan
+197 nan nan nan
+198 nan nan nan
+199 nan nan nan
+200 nan nan nan
+201 nan nan nan
+202 nan nan nan
+203 nan nan nan
+204 nan nan nan
+205 nan nan nan
+206 nan nan nan
+207 nan nan nan
+208 nan nan nan
+209 nan nan nan
+210 nan nan nan
+211 nan nan nan
+212 nan nan nan
+213 nan nan nan
+214 nan nan nan
+215 nan nan nan
+216 nan nan nan
+217 nan nan nan
+218 nan nan nan
+219 nan nan nan
+220 nan nan nan
+221 nan nan nan
+222 nan nan nan
+223 nan nan nan
+224 nan nan nan
+225 nan nan nan
+226 nan nan nan
+227 nan nan nan
+228 nan nan nan
+229 nan nan nan
+230 nan nan nan
+231 nan nan nan
+232 nan nan nan
+233 nan nan nan
+234 nan nan nan
+235 nan nan nan
+236 nan nan nan
+237 nan nan nan
+238 nan nan nan
+239 nan nan nan
+240 nan nan nan
+241 nan nan nan
+242 nan nan nan
+243 nan nan nan
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+248 nan nan nan
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+250 nan nan nan
+251 nan nan nan
+252 nan nan nan
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+254 nan nan nan
+255 nan nan nan
+256 nan nan nan
+257 nan nan nan
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+259 nan nan nan
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+261 nan nan nan
+262 nan nan nan
+263 nan nan nan
+264 nan nan nan
+265 nan nan nan
+266 nan nan nan
+267 nan nan nan
+268 nan nan nan
+269 nan nan nan
+270 nan nan nan
+271 nan nan nan
+272 nan nan nan
+273 nan nan nan
+274 nan nan nan
+275 nan nan nan
+276 nan nan nan
+277 nan nan nan
+278 nan nan nan
+279 nan nan nan
+280 nan nan nan
+281 nan nan nan
+282 nan nan nan
+283 nan nan nan
+284 nan nan nan
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+287 nan nan nan
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+292 nan nan nan
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+300 nan nan nan
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+302 nan nan nan
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+316 nan nan nan
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+321 nan nan nan
+322 nan nan nan
+323 nan nan nan
+324 nan nan nan
+325 nan nan nan
+326 nan nan nan
+327 nan nan nan
+328 nan nan nan
+329 nan nan nan
+330 nan nan nan
+331 nan nan nan
+332 nan nan nan
+333 nan nan nan
+334 nan nan nan
+335 nan nan nan
+336 nan nan nan
+337 nan nan nan
+338 nan nan nan
+339 nan nan nan
+340 nan nan nan
+341 nan nan nan
+342 nan nan nan
+343 nan nan nan
+344 nan nan nan
+345 nan nan nan
+346 nan nan nan
+347 nan nan nan
+348 nan nan nan
+349 nan nan nan
+350 nan nan nan
+351 nan nan nan
+352 nan nan nan
+353 nan nan nan
+354 nan nan nan
+355 nan nan nan
+356 nan nan nan
+357 nan nan nan
+358 nan nan nan
+359 nan nan nan
+360 nan nan nan
+361 nan nan nan
+362 nan nan nan
+363 nan nan nan
+364 nan nan nan
+365 nan nan nan
+366 nan nan nan
+367 nan nan nan
+368 nan nan nan
+369 nan nan nan
+370 nan nan nan
+371 nan nan nan
+372 nan nan nan
+373 nan nan nan
+374 nan nan nan
+375 nan nan nan
+376 nan nan nan
+377 nan nan nan
+378 nan nan nan
+379 nan nan nan
+380 nan nan nan
+381 nan nan nan
+382 nan nan nan
+383 nan nan nan
+384 nan nan nan
+385 nan nan nan
+386 nan nan nan
+387 nan nan nan
+388 nan nan nan
+389 nan nan nan
+390 nan nan nan
+391 nan nan nan
+392 nan nan nan
+393 nan nan nan
+394 nan nan nan
+395 nan nan nan
+396 nan nan nan
+397 nan nan nan
+398 nan nan nan
+399 nan nan nan
+400 nan nan nan
+401 nan nan nan
+402 nan nan nan
+403 nan nan nan
+404 nan nan nan
+#
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.charge 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_leaving_atom_flag 
+_chem_comp_atom.pdbx_model_Cartn_x_ideal 
+_chem_comp_atom.pdbx_model_Cartn_y_ideal 
+_chem_comp_atom.pdbx_model_Cartn_z_ideal 
+ALA N    N 0 N N -0.9660000205039978   0.49300000071525574    1.5
+ALA CA   C 0 N N 0.25699999928474426   0.4180000126361847     0.6919999718666077
+ALA C    C 0 N N -0.09399999678134918  0.017000000923871994   -0.7160000205039978
+ALA O    O 0 N N -1.055999994277954    -0.6819999814033508    -0.9229999780654907
+ALA CB   C 0 N N 1.2039999961853027    -0.6200000047683716    1.2960000038146973
+ALA OXT  O 0 N Y 0.6610000133514404    0.4390000104904175     -1.7419999837875366
+ALA H    H 0 N N -1.3830000162124634   -0.42500001192092896   1.4819999933242798
+ALA H2   H 0 N Y -0.6759999990463257   0.6610000133514404     2.4519999027252197
+ALA HA   H 0 N N 0.7459999918937683    1.3919999599456787     0.6819999814033508
+ALA HB1  H 0 N N 1.4589999914169312    -0.33000001311302185   2.315999984741211
+ALA HB2  H 0 N N 0.7149999737739563    -1.593999981880188     1.3070000410079956
+ALA HB3  H 0 N N 2.11299991607666      -0.6759999990463257    0.6970000267028809
+ALA HXT  H 0 N Y 0.4350000023841858    0.18199999630451202    -2.6470000743865967
+ASP N    N 0 N N -0.31700000166893005  1.687999963760376      0.06599999964237213
+ASP CA   C 0 N N -0.4699999988079071   0.28600001335144043    -0.3440000116825104
+ASP C    C 0 N N -1.8680000305175781   -0.18000000715255737   -0.028999999165534973
+ASP O    O 0 N N -2.5339999198913574   0.41499999165534973    0.7860000133514404
+ASP CB   C 0 N N 0.5389999747276306    -0.5799999833106995    0.4129999876022339
+ASP CG   C 0 N N 1.937999963760376     -0.19499999284744263   0.004000000189989805
+ASP OD1  O 0 N N 2.1089999675750732    0.6809999942779541     -0.8100000023841858
+ASP OD2  O 0 N N 2.992000102996826     -0.8259999752044678    0.5429999828338623
+ASP OXT  O 0 N Y -2.374000072479248    -1.25600004196167      -0.6520000100135803
+ASP H    H 0 N N -0.9279999732971191   2.2890000343322754     -0.46700000762939453
+ASP H2   H 0 N Y -0.4779999852180481   1.7949999570846558     1.055999994277954
+ASP HA   H 0 N N -0.2919999957084656   0.19900000095367432    -1.4160000085830688
+ASP HB2  H 0 N N 0.4189999997615814    -0.42500001192092896   1.4850000143051147
+ASP HB3  H 0 N N 0.367000013589859     -1.6299999952316284    0.17599999904632568
+ASP HD2  H 0 N N 3.86899995803833      -0.5450000166893005    0.25
+ASP HXT  H 0 N Y -3.2750000953674316   -1.5169999599456787    -0.41600000858306885
+GLU N    N 0 N N 1.1990000009536743    1.8669999837875366     -0.11699999868869781
+GLU CA   C 0 N N 1.1380000114440918    0.5149999856948853     0.453000009059906
+GLU C    C 0 N N 2.364000082015991     -0.25999999046325684   0.04100000113248825
+GLU O    O 0 N N 3.009999990463257     0.09600000083446503    -0.9160000085830688
+GLU CB   C 0 N N -0.11299999803304672  -0.20000000298023224   -0.06199999898672104
+GLU CG   C 0 N N -1.3600000143051147   0.5170000195503235     0.460999995470047
+GLU CD   C 0 N N -2.5929999351501465   -0.18700000643730164   -0.04600000008940697
+GLU OE1  O 0 N N -2.484999895095825    -1.1610000133514404    -0.753000020980835
+GLU OE2  O 0 N N -3.811000108718872    0.26899999380111694    0.28700000047683716
+GLU OXT  O 0 N Y 2.736999988555908     -1.3450000286102295    0.7369999885559082
+GLU H    H 0 N N 1.2369999885559082    1.8339999914169312     -1.125
+GLU H2   H 0 N Y 0.42100000381469727   2.427000045776367      0.19699999690055847
+GLU HA   H 0 N N 1.0980000495910645    0.5799999833106995     1.5399999618530273
+GLU HB2  H 0 N N -0.11699999868869781  -0.18700000643730164   -1.1519999504089355
+GLU HB3  H 0 N N -0.11299999803304672  -1.2309999465942383    0.289000004529953
+GLU HG2  H 0 N N -1.3569999933242798   0.5040000081062317     1.5509999990463257
+GLU HG3  H 0 N N -1.3600000143051147   1.5479999780654907     0.10899999737739563
+GLU HE2  H 0 N N -4.571000099182129    -0.2150000035762787    -0.06199999898672104
+GLU HXT  H 0 N Y 3.5299999713897705    -1.809000015258789     0.4350000023841858
+GLY N    N 0 N N 1.930999994277954     0.09000000357627869    -0.03400000184774399
+GLY CA   C 0 N N 0.7609999775886536    -0.7990000247955322    -0.00800000037997961
+GLY C    C 0 N N -0.49799999594688416  0.028999999165534973   -0.004999999888241291
+GLY O    O 0 N N -0.42899999022483826  1.2350000143051147     -0.023000000044703484
+GLY OXT  O 0 N Y -1.6970000267028809   -0.5740000009536743    0.017999999225139618
+GLY H    H 0 N N 1.909999966621399     0.7379999756813049     0.7379999756813049
+GLY H2   H 0 N Y 2.7880001068115234    -0.44200000166893005   -0.03700000047683716
+GLY HA2  H 0 N N 0.7720000147819519    -1.440000057220459     -0.8889999985694885
+GLY HA3  H 0 N N 0.7929999828338623    -1.4149999618530273    0.890999972820282
+GLY HXT  H 0 N Y -2.4769999980926514   -0.0020000000949949026 0.01899999938905239
+ILE N    N 0 N N -1.944000005722046    0.33500000834465027    -0.34299999475479126
+ILE CA   C 0 N N -0.4869999885559082   0.5189999938011169     -0.36899998784065247
+ILE C    C 0 N N 0.06599999964237213   -0.03200000151991844   -1.656999945640564
+ILE O    O 0 N N -0.48399999737739563  -0.9580000042915344    -2.203000068664551
+ILE CB   C 0 N N 0.14000000059604645   -0.21899999678134918   0.8140000104904175
+ILE CG1  C 0 N N -0.42100000381469727  0.3409999907016754     2.121999979019165
+ILE CG2  C 0 N N 1.6579999923706055    -0.027000000700354576  0.7879999876022339
+ILE CD1  C 0 N N 0.20600000023841858   -0.3970000147819519    3.305000066757202
+ILE OXT  O 0 N Y 1.1710000038146973    0.5040000081062317     -2.197000026702881
+ILE H    H 0 N N -2.111999988555908    -0.656000018119812     -0.4099999964237213
+ILE H2   H 0 N Y -2.25600004196167     0.621999979019165      0.5720000267028809
+ILE HA   H 0 N N -0.2529999911785126   1.5820000171661377     -0.29899999499320984
+ILE HB   H 0 N N -0.09200000017881393  -1.281000018119812     0.7440000176429749
+ILE HG12 H 0 N N -1.5019999742507935   0.20399999618530273    2.1410000324249268
+ILE HG13 H 0 N N -0.18799999356269836  1.402999997138977      2.191999912261963
+ILE HG21 H 0 N N 1.8910000324249268    1.034000039100647      0.8569999933242798
+ILE HG22 H 0 N N 2.1050000190734863    -0.5540000200271606    1.63100004196167
+ILE HG23 H 0 N N 2.059000015258789     -0.4269999861717224    -0.14300000667572021
+ILE HD11 H 0 N N -0.19300000369548798  0.0010000000474974513  4.236999988555908
+ILE HD12 H 0 N N -0.026000000536441803 -1.4600000381469727    3.234999895095825
+ILE HD13 H 0 N N 1.2869999408721924    -0.26100000739097595   3.2860000133514404
+ILE HXT  H 0 N Y 1.5269999504089355    0.15000000596046448    -3.0239999294281006
+LEU N    N 0 N N -1.6610000133514404   0.6269999742507935     -0.4059999883174896
+LEU CA   C 0 N N -0.20499999821186066  0.4410000145435333     -0.46700000762939453
+LEU C    C 0 N N 0.18000000715255737   -0.054999999701976776  -1.8359999656677246
+LEU O    O 0 N N -0.5910000205039978   -0.7310000061988831    -2.4739999771118164
+LEU CB   C 0 N N 0.22100000083446503   -0.5830000042915344    0.5849999785423279
+LEU CG   C 0 N N -0.17000000178813934  -0.07900000363588333   1.9759999513626099
+LEU CD1  C 0 N N 0.25600001215934753   -1.1039999723434448    3.0290000438690186
+LEU CD2  C 0 N N 0.5260000228881836    1.253999948501587      2.25
+LEU OXT  O 0 N Y 1.3819999694824219    0.2540000081062317     -2.3480000495910645
+LEU H    H 0 N N -2.0769999027252197   -0.2720000147819519    -0.5920000076293945
+LEU H2   H 0 N Y -1.8839999437332153   0.8579999804496765     0.550000011920929
+LEU HA   H 0 N N 0.29100000858306885   1.3910000324249268     -0.2709999978542328
+LEU HB2  H 0 N N 1.3009999990463257    -0.722000002861023     0.5400000214576721
+LEU HB3  H 0 N N -0.2750000059604645   -1.534000039100647     0.38999998569488525
+LEU HG   H 0 N N -1.25                 0.057999998331069946   2.0209999084472656
+LEU HD11 H 0 N N -0.02199999988079071  -0.7450000047683716    4.019000053405762
+LEU HD12 H 0 N N -0.23999999463558197  -2.055000066757202     2.8329999446868896
+LEU HD13 H 0 N N 1.3359999656677246    -1.2430000305175781    2.9839999675750732
+LEU HD21 H 0 N N 1.6059999465942383    1.1150000095367432     2.2049999237060547
+LEU HD22 H 0 N N 0.22200000286102295   1.9839999675750732     1.5
+LEU HD23 H 0 N N 0.24699999392032623   1.6130000352859497     3.240999937057495
+LEU HXT  H 0 N Y 1.6299999952316284    -0.06400000303983688   -3.2260000705718994
+LYS N    N 0 N N 1.4220000505447388    1.7960000038146973     0.1979999989271164
+LYS CA   C 0 N N 1.3940000534057617    0.35499998927116394    0.48399999737739563
+LYS C    C 0 N N 2.6570000648498535    -0.2840000092983246    -0.03200000151991844
+LYS O    O 0 N N 3.315999984741211     0.2750000059604645     -0.8759999871253967
+LYS CB   C 0 N N 0.18400000035762787   -0.27799999713897705   -0.20600000023841858
+LYS CG   C 0 N N -1.1019999980926514   0.28200000524520874    0.40700000524520874
+LYS CD   C 0 N N -2.312999963760376    -0.35100001096725464   -0.28299999237060547
+LYS CE   C 0 N N -3.5980000495910645   0.20800000429153442    0.32899999618530273
+LYS NZ   N 1 N N -4.761000156402588    -0.4000000059604645    -0.3319999873638153
+LYS OXT  O 0 N Y 3.049999952316284     -1.4759999513626099    0.44600000977516174
+LYS H    H 0 N N 1.4889999628067017    1.8910000324249268     -0.8040000200271606
+LYS H2   H 0 N Y 0.5210000276565552    2.1619999408721924     0.46399998664855957
+LYS HA   H 0 N N 1.3220000267028809    0.20000000298023224    1.559999942779541
+LYS HB2  H 0 N N 0.20999999344348907   -0.04699999839067459   -1.2699999809265137
+LYS HB3  H 0 N N 0.210999995470047     -1.3589999675750732    -0.06800000369548798
+LYS HG2  H 0 N N -1.128000020980835    0.05000000074505806    1.4709999561309814
+LYS HG3  H 0 N N -1.1299999952316284   1.3630000352859497     0.26899999380111694
+LYS HD2  H 0 N N -2.2869999408721924   -0.11999999731779099   -1.3480000495910645
+LYS HD3  H 0 N N -2.2850000858306885   -1.4320000410079956    -0.14499999582767487
+LYS HE2  H 0 N N -3.625                -0.023000000044703484  1.3940000534057617
+LYS HE3  H 0 N N -3.625999927520752    1.2890000343322754     0.19200000166893005
+LYS HZ1  H 0 N N -4.736000061035156    -0.1850000023841858    -1.3179999589920044
+LYS HZ2  H 0 N N -4.735000133514404    -1.399999976158142     -0.20499999821186066
+LYS HZ3  H 0 N N -5.609000205993652    -0.03099999949336052   0.07100000232458115
+LYS HXT  H 0 N Y 3.8610000610351562    -1.8860000371932983    0.11500000208616257
+MET N    N 0 N N -1.815999984741211    0.1420000046491623     -1.1660000085830688
+MET CA   C 0 N N -0.3919999897480011   0.49900001287460327    -1.2139999866485596
+MET C    C 0 N N 0.20600000023841858   0.0020000000949949026  -2.503999948501587
+MET O    O 0 N N -0.23600000143051147  -0.9890000224113464    -3.0329999923706055
+MET CB   C 0 N N 0.33399999141693115   -0.14499999582767487   -0.03200000151991844
+MET CG   C 0 N N -0.27300000190734863  0.35899999737739563    1.2769999504089355
+MET SD   S 0 N N 0.5889999866485596    -0.4050000011920929    2.677999973297119
+MET CE   C 0 N N -0.3140000104904175   0.3529999852180481     4.056000232696533
+MET OXT  O 0 N Y 1.2319999933242798    0.6610000133514404     -3.065999984741211
+MET H    H 0 N N -1.8650000095367432   -0.8640000224113464    -1.2200000286102295
+MET H2   H 0 N Y -2.1489999294281006   0.39899998903274536    -0.24799999594688416
+MET HA   H 0 N N -0.28700000047683716  1.5820000171661377     -1.1579999923706055
+MET HB2  H 0 N N 1.3910000324249268    0.11900000274181366    -0.06800000369548798
+MET HB3  H 0 N N 0.2290000021457672    -1.2289999723434448    -0.08799999952316284
+MET HG2  H 0 N N -1.3300000429153442   0.09399999678134918    1.312999963760376
+MET HG3  H 0 N N -0.1679999977350235   1.4420000314712524     1.3329999446868896
+MET HE1  H 0 N N 0.09000000357627869   -0.009999999776482582  5.0
+MET HE2  H 0 N N -0.2070000022649765   1.4359999895095825     4.007999897003174
+MET HE3  H 0 N N -1.36899995803833     0.08799999952316284    3.98799991607666
+MET HXT  H 0 N Y 1.6160000562667847    0.34200000762939453    -3.8940000534057617
+PHE N    N 0 N N 1.3170000314712524    0.9620000123977661     1.0140000581741333
+PHE CA   C 0 N N -0.019999999552965164 0.4259999990463257     1.2999999523162842
+PHE C    C 0 N N -0.10899999737739563  0.04699999839067459    2.75600004196167
+PHE O    O 0 N N 0.8790000081062317    -0.31700000166893005   3.3459999561309814
+PHE CB   C 0 N N -0.27000001072883606  -0.8090000152587891    0.4339999854564667
+PHE CG   C 0 Y N -0.1809999942779541   -0.4300000071525574    -1.0199999809265137
+PHE CD1  C 0 Y N 1.031000018119812     -0.49799999594688416   -1.6799999475479126
+PHE CD2  C 0 Y N -1.3140000104904175   -0.017999999225139618  -1.6979999542236328
+PHE CE1  C 0 Y N 1.1119999885559082    -0.15000000596046448   -3.015000104904175
+PHE CE2  C 0 Y N -1.2309999465942383   0.3330000042915344     -3.0320000648498535
+PHE CZ   C 0 Y N -0.017999999225139618 0.26499998569488525    -3.690999984741211
+PHE OXT  O 0 N Y -1.2860000133514404   0.11299999803304672    3.3959999084472656
+PHE H    H 0 N N 1.975000023841858     0.23000000417232513    1.2350000143051147
+PHE H2   H 0 N Y 1.3650000095367432    1.1039999723434448     0.017000000923871994
+PHE HA   H 0 N N -0.7699999809265137   1.184000015258789      1.0759999752044678
+PHE HB2  H 0 N N 0.47999998927116394   -1.5679999589920044    0.6589999794960022
+PHE HB3  H 0 N N -1.2619999647140503   -1.2070000171661377    0.6460000276565552
+PHE HD1  H 0 N N 1.9149999618530273    -0.8240000009536743    -1.1519999504089355
+PHE HD2  H 0 N N -2.26200008392334     0.03400000184774399    -1.1829999685287476
+PHE HE1  H 0 N N 2.059999942779541     -0.2029999941587448    -3.5299999713897705
+PHE HE2  H 0 N N -2.115999937057495    0.6589999794960022     -3.559999942779541
+PHE HZ   H 0 N N 0.04500000178813934   0.5379999876022339     -4.734000205993652
+PHE HXT  H 0 N Y -1.343000054359436    -0.12999999523162842   4.329999923706055
+PRO N    N 0 N N -0.8159999847412109   1.1080000400543213     0.2540000081062317
+PRO CA   C 0 N N 0.0010000000474974513 -0.10700000077486038   0.5090000033378601
+PRO C    C 0 N N 1.4079999923706055    0.09099999815225601    0.004999999888241291
+PRO O    O 0 N N 1.649999976158142     0.9800000190734863     -0.7770000100135803
+PRO CB   C 0 N N -0.703000009059906    -1.2269999980926514    -0.28600001335144043
+PRO CG   C 0 N N -2.1630001068115234   -0.753000020980835     -0.4390000104904175
+PRO CD   C 0 N N -2.2179999351501465   0.6140000224113464     0.2759999930858612
+PRO OXT  O 0 N Y 2.3910000324249268    -0.7210000157356262    0.42399999499320984
+PRO H    H 0 N Y -0.7070000171661377   1.7079999446868896     1.0570000410079956
+PRO HA   H 0 N N 0.008999999612569809  -0.34299999475479126   1.5729999542236328
+PRO HB2  H 0 N N -0.23999999463558197  -1.3450000286102295    -1.2660000324249268
+PRO HB3  H 0 N N -0.6660000085830688   -2.1649999618530273    0.2669999897480011
+PRO HG2  H 0 N N -2.4159998893737793   -0.6380000114440918    -1.4930000305175781
+PRO HG3  H 0 N N -2.8429999351501465   -1.4579999446868896    0.03999999910593033
+PRO HD2  H 0 N N -2.871999979019165    1.2999999523162842     -0.2630000114440918
+PRO HD3  H 0 N N -2.559000015258789    0.492000013589859      1.3040000200271606
+PRO HXT  H 0 N Y 3.2929999828338623    -0.593999981880188     0.10100000351667404
+SER N    N 0 N N 1.524999976158142     0.49300000071525574    -0.6079999804496765
+SER CA   C 0 N N 0.10000000149011612   0.4690000116825104     -0.25200000405311584
+SER C    C 0 N N -0.05299999937415123  0.004000000189989805   1.1729999780654907
+SER O    O 0 N N 0.7509999871253967    -0.7599999904632568    1.6490000486373901
+SER CB   C 0 N N -0.6420000195503235   -0.48899999260902405   -1.184000015258789
+SER OG   O 0 N N -0.4959999918937683   -0.04899999871850014   -2.5350000858306885
+SER OXT  O 0 N Y -1.0839999914169312   0.4399999976158142     1.9129999876022339
+SER H    H 0 N N 1.8669999837875366    -0.4490000009536743    -0.49900001287460327
+SER H2   H 0 N Y 1.5740000009536743    0.7070000171661377     -1.593000054359436
+SER HA   H 0 N N -0.3160000145435333   1.4709999561309814     -0.3540000021457672
+SER HB2  H 0 N N -0.22499999403953552  -1.4910000562667847    -1.0809999704360962
+SER HB3  H 0 N N -1.6990000009536743   -0.5070000290870667    -0.9200000166893005
+SER HG   H 0 N N -0.9779999852180481   -0.6790000200271606    -3.0880000591278076
+SER HXT  H 0 N Y -1.1829999685287476   0.1420000046491623     2.828000068664551
+VAL N    N 0 N N 1.5640000104904175    -0.6420000195503235    0.45399999618530273
+VAL CA   C 0 N N 0.14499999582767487   -0.6980000138282776    0.07900000363588333
+VAL C    C 0 N N -0.03700000047683716  -0.09300000220537186   -1.2879999876022339
+VAL O    O 0 N N 0.703000009059906     0.7839999794960022     -1.6640000343322754
+VAL CB   C 0 N N -0.6819999814033508   0.0860000029206276     1.0980000495910645
+VAL CG1  C 0 N N -0.4970000088214874   -0.527999997138977     2.486999988555908
+VAL CG2  C 0 N N -0.21799999475479126  1.5429999828338623     1.11899995803833
+VAL OXT  O 0 N Y -1.0219999551773071   -0.5289999842643738    -2.0889999866485596
+VAL H    H 0 N N 1.8250000476837158    0.3319999873638153     0.45500001311302185
+VAL H2   H 0 N Y 1.6239999532699585    -0.9589999914169312    1.409999966621399
+VAL HA   H 0 N N -0.1860000044107437   -1.7359999418258667    0.06400000303983688
+VAL HB   H 0 N N -1.7359999418258667   0.04399999976158142    0.8199999928474426
+VAL HG11 H 0 N N -1.0870000123977661   0.03099999949336052    3.2139999866485596
+VAL HG12 H 0 N N -0.828000009059906    -1.565999984741211     2.4719998836517334
+VAL HG13 H 0 N N 0.5550000071525574    -0.4860000014305115    2.765000104904175
+VAL HG21 H 0 N N 0.8349999785423279    1.5850000381469727     1.3969999551773071
+VAL HG22 H 0 N N -0.3499999940395355   1.9809999465942383     0.12999999523162842
+VAL HG23 H 0 N N -0.8080000281333923   2.1029999256134033     1.8450000286102295
+VAL HXT  H 0 N Y -1.1390000581741333   -0.14000000059604645   -2.9670000076293945
+#

examples/inverse_folding/input.cif

@@ -0,0 +1,726 @@
+data_2kl8_aa.cif
+#
+_entry.id       2kl8_aa.cif
+_entry.author   rib7
+_entry.date     2026-04-18
+_entry.time     15:26:27
+#
+_entity.id                 0
+_entity.type               polymer
+_entity.pdbx_description   .
+#
+_entity_poly.entity_id                      0
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   no
+_entity_poly.pdbx_seq_one_letter_code       MEMDIRFKFAGTVTYTLDGNDLEIRITGVPEQVRKELAKEAERLAKEFNITVTYTIRLE
+_entity_poly.pdbx_seq_one_letter_code_can   MEMDIRFKFAGTVTYTLDGNDLEIRITGVPEQVRKELAKEAERLAKEFNITVTYTIRLE
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.hetero 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.num 
+0 n MET 1
+0 n GLU 2
+0 n MET 3
+0 n ASP 4
+0 n ILE 5
+0 n ARG 6
+0 n PHE 7
+0 n LYS 28
+0 n PHE 29
+0 n ALA 30
+0 n GLY 31
+0 n THR 32
+0 n VAL 33
+0 n THR 34
+0 n TYR 35
+0 n THR 36
+0 n LEU 37
+0 n ASP 38
+0 n GLY 39
+0 n ASN 40
+0 n ASP 41
+0 n LEU 42
+0 n GLU 43
+0 n ILE 44
+0 n ARG 45
+0 n ILE 46
+0 n THR 47
+0 n GLY 48
+0 n VAL 49
+0 n PRO 50
+0 n GLU 51
+0 n GLN 52
+0 n VAL 53
+0 n ARG 54
+0 n LYS 55
+0 n GLU 56
+0 n LEU 57
+0 n ALA 58
+0 n LYS 59
+0 n GLU 60
+0 n ALA 61
+0 n GLU 62
+0 n ARG 63
+0 n LEU 64
+0 n ALA 65
+0 n LYS 66
+0 n GLU 67
+0 n PHE 68
+0 n ASN 69
+0 n ILE 70
+0 n THR 71
+0 n VAL 72
+0 n THR 73
+0 n TYR 74
+0 n THR 75
+0 n ILE 76
+0 n ARG 77
+0 n LEU 78
+0 n GLU 79
+#
+loop_
+_chem_comp_bond.pdbx_ordinal 
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+_chem_comp_bond.pdbx_stereo_config 
+1   MET N   CA  SING N ?
+2   MET CA  C   SING N ?
+3   MET CA  CB  SING N ?
+4   MET C   O   DOUB N ?
+5   MET CB  CG  SING N ?
+6   MET CG  SD  SING N ?
+7   MET SD  CE  SING N ?
+8   GLU N   CA  SING N ?
+9   GLU CA  C   SING N ?
+10  GLU CA  CB  SING N ?
+11  GLU C   O   DOUB N ?
+12  GLU CB  CG  SING N ?
+13  GLU CG  CD  SING N ?
+14  GLU CD  OE1 DOUB N ?
+15  GLU CD  OE2 SING N ?
+16  ASP N   CA  SING N ?
+17  ASP CA  C   SING N ?
+18  ASP CA  CB  SING N ?
+19  ASP C   O   DOUB N ?
+20  ASP CB  CG  SING N ?
+21  ASP CG  OD1 DOUB N ?
+22  ASP CG  OD2 SING N ?
+23  ILE N   CA  SING N ?
+24  ILE CA  C   SING N ?
+25  ILE CA  CB  SING N ?
+26  ILE C   O   DOUB N ?
+27  ILE CB  CG1 SING N ?
+28  ILE CB  CG2 SING N ?
+29  ILE CG1 CD1 SING N ?
+30  ARG N   CA  SING N ?
+31  ARG CA  C   SING N ?
+32  ARG CA  CB  SING N ?
+33  ARG C   O   DOUB N ?
+34  ARG CB  CG  SING N ?
+35  ARG CG  CD  SING N ?
+36  ARG CD  NE  SING N ?
+37  ARG NE  CZ  SING N ?
+38  ARG CZ  NH1 SING N ?
+39  ARG CZ  NH2 DOUB N ?
+40  PHE N   CA  SING N ?
+41  PHE CA  C   SING N ?
+42  PHE CA  CB  SING N ?
+43  PHE C   O   DOUB N ?
+44  PHE CB  CG  SING N ?
+45  PHE CG  CD1 DOUB Y ?
+46  PHE CG  CD2 SING Y ?
+47  PHE CD1 CE1 SING Y ?
+48  PHE CD2 CE2 DOUB Y ?
+49  PHE CE1 CZ  DOUB Y ?
+50  PHE CE2 CZ  SING Y ?
+51  LYS N   CA  SING N ?
+52  LYS CA  C   SING N ?
+53  LYS CA  CB  SING N ?
+54  LYS C   O   DOUB N ?
+55  LYS CB  CG  SING N ?
+56  LYS CG  CD  SING N ?
+57  LYS CD  CE  SING N ?
+58  LYS CE  NZ  SING N ?
+59  ALA N   CA  SING N ?
+60  ALA CA  C   SING N ?
+61  ALA CA  CB  SING N ?
+62  ALA C   O   DOUB N ?
+63  GLY N   CA  SING N ?
+64  GLY CA  C   SING N ?
+65  GLY C   O   DOUB N ?
+66  THR N   CA  SING N ?
+67  THR CA  C   SING N ?
+68  THR CA  CB  SING N ?
+69  THR C   O   DOUB N ?
+70  THR CB  OG1 SING N ?
+71  THR CB  CG2 SING N ?
+72  VAL N   CA  SING N ?
+73  VAL CA  C   SING N ?
+74  VAL CA  CB  SING N ?
+75  VAL C   O   DOUB N ?
+76  VAL CB  CG1 SING N ?
+77  VAL CB  CG2 SING N ?
+78  TYR N   CA  SING N ?
+79  TYR CA  C   SING N ?
+80  TYR CA  CB  SING N ?
+81  TYR C   O   DOUB N ?
+82  TYR CB  CG  SING N ?
+83  TYR CG  CD1 DOUB Y ?
+84  TYR CG  CD2 SING Y ?
+85  TYR CD1 CE1 SING Y ?
+86  TYR CD2 CE2 DOUB Y ?
+87  TYR CE1 CZ  DOUB Y ?
+88  TYR CE2 CZ  SING Y ?
+89  TYR CZ  OH  SING N ?
+90  LEU N   CA  SING N ?
+91  LEU CA  C   SING N ?
+92  LEU CA  CB  SING N ?
+93  LEU C   O   DOUB N ?
+94  LEU CB  CG  SING N ?
+95  LEU CG  CD1 SING N ?
+96  LEU CG  CD2 SING N ?
+97  ASN N   CA  SING N ?
+98  ASN CA  C   SING N ?
+99  ASN CA  CB  SING N ?
+100 ASN C   O   DOUB N ?
+101 ASN CB  CG  SING N ?
+102 ASN CG  OD1 DOUB N ?
+103 ASN CG  ND2 SING N ?
+104 PRO N   CA  SING N ?
+105 PRO N   CD  SING N ?
+106 PRO CA  C   SING N ?
+107 PRO CA  CB  SING N ?
+108 PRO C   O   DOUB N ?
+109 PRO CB  CG  SING N ?
+110 PRO CG  CD  SING N ?
+111 GLN N   CA  SING N ?
+112 GLN CA  C   SING N ?
+113 GLN CA  CB  SING N ?
+114 GLN C   O   DOUB N ?
+115 GLN CB  CG  SING N ?
+116 GLN CG  CD  SING N ?
+117 GLN CD  OE1 DOUB N ?
+118 GLN CD  NE2 SING N ?
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.rcsb_res_id 
+_atom_site.rcsb_chain_id 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+ATOM N N   . MET A 0 1  . 1  MET A N   1   55.12 1.0 ?  1  A 0   -1.464  11.832  5.917   1
+ATOM C CA  . MET A 0 1  . 1  MET A CA  2   61.21 1.0 ?  1  A 1   -2.225  10.594  5.589   1
+ATOM C C   . MET A 0 1  . 1  MET A C   3   13.32 1.0 ?  1  A 2   -1.271  9.422   5.331   1
+ATOM O O   . MET A 0 1  . 1  MET A O   4   44.44 1.0 ?  1  A 3   -0.382  9.507   4.482   1
+ATOM C CB  . MET A 0 1  . 1  MET A CB  5   75.25 1.0 ?  1  A 4   -3.125  10.817  4.361   1
+ATOM C CG  . MET A 0 1  . 1  MET A CG  6   54.41 1.0 ?  1  A 5   -4.005  9.616   4.015   1
+ATOM S SD  . MET A 0 1  . 1  MET A SD  7   71.24 1.0 ?  1  A 6   -5.053  9.898   2.568   1
+ATOM C CE  . MET A 0 1  . 1  MET A CE  8   72.4  1.0 ?  1  A 7   -3.819  10.128  1.289   1
+ATOM N N   . GLU A 0 2  . 2  GLU A N   9   63.43 1.0 ?  2  A 8   -1.451  8.338   6.081   1
+ATOM C CA  . GLU A 0 2  . 2  GLU A CA  10  72.25 1.0 ?  2  A 9   -0.623  7.138   5.932   1
+ATOM C C   . GLU A 0 2  . 2  GLU A C   11  43.4  1.0 ?  2  A 10  -1.399  6.029   5.206   1
+ATOM O O   . GLU A 0 2  . 2  GLU A O   12  61.13 1.0 ?  2  A 11  -2.621  6.103   5.064   1
+ATOM C CB  . GLU A 0 2  . 2  GLU A CB  13  71.34 1.0 ?  2  A 12  -0.16   6.633   7.311   1
+ATOM C CG  . GLU A 0 2  . 2  GLU A CG  14  32.34 1.0 ?  2  A 13  0.72    7.615   8.093   1
+ATOM C CD  . GLU A 0 2  . 2  GLU A CD  15  32.14 1.0 ?  2  A 14  -0.002  8.897   8.494   1
+ATOM O OE1 . GLU A 0 2  . 2  GLU A OE1 16  11.24 1.0 ?  2  A 15  -0.884  8.838   9.378   1
+ATOM O OE2 . GLU A 0 2  . 2  GLU A OE2 17  32.02 1.0 ?  2  A 16  0.305   9.968   7.928   1
+ATOM N N   . MET A 0 3  . 3  MET A N   18  70.22 1.0 ?  3  A 17  -0.697  5.001   4.748   1
+ATOM C CA  . MET A 0 3  . 3  MET A CA  19  61.42 1.0 ?  3  A 18  -1.342  3.898   4.03    1
+ATOM C C   . MET A 0 3  . 3  MET A C   20  12.22 1.0 ?  3  A 19  -0.689  2.544   4.357   1
+ATOM O O   . MET A 0 3  . 3  MET A O   21  52.35 1.0 ?  3  A 20  0.492   2.334   4.078   1
+ATOM C CB  . MET A 0 3  . 3  MET A CB  22  21.25 1.0 ?  3  A 21  -1.29   4.161   2.519   1
+ATOM C CG  . MET A 0 3  . 3  MET A CG  23  64.24 1.0 ?  3  A 22  -1.986  3.098   1.684   1
+ATOM S SD  . MET A 0 3  . 3  MET A SD  24  11.54 1.0 ?  3  A 23  -1.997  3.504   -0.072  1
+ATOM C CE  . MET A 0 3  . 3  MET A CE  25  23.03 1.0 ?  3  A 24  -2.925  2.126   -0.732  1
+ATOM N N   . ASP A 0 4  . 4  ASP A N   26  64.41 1.0 ?  4  A 25  -1.462  1.636   4.955   1
+ATOM C CA  . ASP A 0 4  . 4  ASP A CA  27  71.44 1.0 ?  4  A 26  -0.984  0.278   5.247   1
+ATOM C C   . ASP A 0 4  . 4  ASP A C   28  41.05 1.0 ?  4  A 27  -1.376  -0.702  4.128   1
+ATOM O O   . ASP A 0 4  . 4  ASP A O   29  3.31  1.0 ?  4  A 28  -2.531  -1.111  4.025   1
+ATOM C CB  . ASP A 0 4  . 4  ASP A CB  30  4.51  1.0 ?  4  A 29  -1.557  -0.217  6.582   1
+ATOM C CG  . ASP A 0 4  . 4  ASP A CG  31  33.34 1.0 ?  4  A 30  -1.092  0.612   7.764   1
+ATOM O OD1 . ASP A 0 4  . 4  ASP A OD1 32  32.11 1.0 ?  4  A 31  0.037   0.397   8.237   1
+ATOM O OD2 . ASP A 0 4  . 4  ASP A OD2 33  61.03 1.0 ?  4  A 32  -1.864  1.47    8.241   1
+ATOM N N   . ILE A 0 5  . 5  ILE A N   34  23.43 1.0 ?  5  A 33  -0.414  -1.065  3.286   1
+ATOM C CA  . ILE A 0 5  . 5  ILE A CA  35  2.14  1.0 ?  5  A 34  -0.642  -2.058  2.232   1
+ATOM C C   . ILE A 0 5  . 5  ILE A C   36  34.22 1.0 ?  5  A 35  -0.113  -3.435  2.664   1
+ATOM O O   . ILE A 0 5  . 5  ILE A O   37  12.12 1.0 ?  5  A 36  1.094   -3.651  2.742   1
+ATOM C CB  . ILE A 0 5  . 5  ILE A CB  38  35.23 1.0 ?  5  A 37  0.042   -1.641  0.906   1
+ATOM C CG1 . ILE A 0 5  . 5  ILE A CG1 39  35.34 1.0 ?  5  A 38  -0.367  -0.209  0.522   1
+ATOM C CG2 . ILE A 0 5  . 5  ILE A CG2 40  71.23 1.0 ?  5  A 39  -0.315  -2.624  -0.211  1
+ATOM C CD1 . ILE A 0 5  . 5  ILE A CD1 41  22.53 1.0 ?  5  A 40  0.295   0.3     -0.742  1
+ATOM N N   . ARG A 0 6  . 6  ARG A N   42  12.41 1.0 ?  6  A 41  -1.022  -4.36   2.942   1
+ATOM C CA  . ARG A 0 6  . 6  ARG A CA  43  41.44 1.0 ?  6  A 42  -0.656  -5.691  3.433   1
+ATOM C C   . ARG A 0 6  . 6  ARG A C   44  61.13 1.0 ?  6  A 43  -0.682  -6.735  2.304   1
+ATOM O O   . ARG A 0 6  . 6  ARG A O   45  42.4  1.0 ?  6  A 44  -1.756  -7.125  1.83    1
+ATOM C CB  . ARG A 0 6  . 6  ARG A CB  46  11.45 1.0 ?  6  A 45  -1.616  -6.112  4.558   1
+ATOM C CG  . ARG A 0 6  . 6  ARG A CG  47  54.14 1.0 ?  6  A 46  -1.734  -5.087  5.684   1
+ATOM C CD  . ARG A 0 6  . 6  ARG A CD  48  12.1  1.0 ?  6  A 47  -2.661  -5.573  6.795   1
+ATOM N NE  . ARG A 0 6  . 6  ARG A NE  49  33.33 1.0 ?  6  A 48  -2.186  -6.817  7.397   1
+ATOM C CZ  . ARG A 0 6  . 6  ARG A CZ  50  64.52 1.0 ?  6  A 49  -2.677  -7.359  8.476   1
+ATOM N NH1 . ARG A 0 6  . 6  ARG A NH1 51  2.12  1.0 ?  6  A 50  -3.648  -6.798  9.119   1
+ATOM N NH2 . ARG A 0 6  . 6  ARG A NH2 52  22.35 1.0 +1 6  A 51  -2.178  -8.465  8.91    1
+ATOM N N   . PHE A 0 7  . 7  PHE A N   53  4.33  1.0 ?  7  A 52  0.496   -7.173  1.868   1
+ATOM C CA  . PHE A 0 7  . 7  PHE A CA  54  30.45 1.0 ?  7  A 53  0.604   -8.228  0.851   1
+ATOM C C   . PHE A 0 7  . 7  PHE A C   55  42.31 1.0 ?  7  A 54  0.666   -9.618  1.499   1
+ATOM O O   . PHE A 0 7  . 7  PHE A O   56  40.14 1.0 ?  7  A 55  1.505   -9.874  2.361   1
+ATOM C CB  . PHE A 0 7  . 7  PHE A CB  57  53.54 1.0 ?  7  A 56  1.849   -8.018  -0.029  1
+ATOM C CG  . PHE A 0 7  . 7  PHE A CG  58  3.42  1.0 ?  7  A 57  1.724   -6.896  -1.033  1
+ATOM C CD1 . PHE A 0 7  . 7  PHE A CD1 59  21.02 1.0 ?  7  A 58  1.086   -7.108  -2.249  1
+ATOM C CD2 . PHE A 0 7  . 7  PHE A CD2 60  52.44 1.0 ?  7  A 59  2.256   -5.64   -0.772  1
+ATOM C CE1 . PHE A 0 7  . 7  PHE A CE1 61  2.22  1.0 ?  7  A 60  0.98    -6.093  -3.18   1
+ATOM C CE2 . PHE A 0 7  . 7  PHE A CE2 62  65.35 1.0 ?  7  A 61  2.151   -4.622  -1.701  1
+ATOM C CZ  . PHE A 0 7  . 7  PHE A CZ  63  2.42  1.0 ?  7  A 62  1.513   -4.849  -2.906  1
+ATOM N N   . LYS A 0 28 . 28 LYS A N   229 14.34 1.0 ?  28 A 63  10.257  8.427   -5.543  1
+ATOM C CA  . LYS A 0 28 . 28 LYS A CA  230 33.04 1.0 ?  28 A 64  9.973   9.682   -6.255  1
+ATOM C C   . LYS A 0 28 . 28 LYS A C   231 61.42 1.0 ?  28 A 65  9.06    10.605  -5.431  1
+ATOM O O   . LYS A 0 28 . 28 LYS A O   232 71.1  1.0 ?  28 A 66  8.932   11.789  -5.73   1
+ATOM C CB  . LYS A 0 28 . 28 LYS A CB  233 21.44 1.0 ?  28 A 67  9.323   9.403   -7.622  1
+ATOM C CG  . LYS A 0 28 . 28 LYS A CG  234 1.21  1.0 ?  28 A 68  10.271  8.821   -8.673  1
+ATOM C CD  . LYS A 0 28 . 28 LYS A CD  235 2.43  1.0 ?  28 A 69  10.727  7.405   -8.334  1
+ATOM C CE  . LYS A 0 28 . 28 LYS A CE  236 23.55 1.0 ?  28 A 70  11.673  6.85    -9.392  1
+ATOM N NZ  . LYS A 0 28 . 28 LYS A NZ  237 61.31 1.0 +1 28 A 71  12.072  5.447   -9.105  1
+ATOM N N   . PHE A 0 29 . 29 PHE A N   238 15.12 1.0 ?  29 A 72  8.427   10.056  -4.397  1
+ATOM C CA  . PHE A 0 29 . 29 PHE A CA  239 13.31 1.0 ?  29 A 73  7.516   10.826  -3.544  1
+ATOM C C   . PHE A 0 29 . 29 PHE A C   240 20.31 1.0 ?  29 A 74  8.111   11.026  -2.142  1
+ATOM O O   . PHE A 0 29 . 29 PHE A O   241 0.4   1.0 ?  29 A 75  8.859   10.18   -1.646  1
+ATOM C CB  . PHE A 0 29 . 29 PHE A CB  242 14.1  1.0 ?  29 A 76  6.161   10.109  -3.445  1
+ATOM C CG  . PHE A 0 29 . 29 PHE A CG  243 20.15 1.0 ?  29 A 77  5.556   9.784   -4.79   1
+ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 244 32.13 1.0 ?  29 A 78  4.984   10.779  -5.571  1
+ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 245 71.53 1.0 ?  29 A 79  5.564   8.482   -5.276  1
+ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 246 71.14 1.0 ?  29 A 80  4.436   10.485  -6.805  1
+ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 247 72.12 1.0 ?  29 A 81  5.016   8.185   -6.508  1
+ATOM C CZ  . PHE A 0 29 . 29 PHE A CZ  248 23.22 1.0 ?  29 A 82  4.452   9.186   -7.274  1
+ATOM N N   . ALA A 0 30 . 30 ALA A N   249 42.43 1.0 ?  30 A 83  7.771   12.141  -1.499  1
+ATOM C CA  . ALA A 0 30 . 30 ALA A CA  250 61.3  1.0 ?  30 A 84  8.266   12.436  -0.148  1
+ATOM C C   . ALA A 0 30 . 30 ALA A C   251 2.4   1.0 ?  30 A 85  7.498   11.64   0.922   1
+ATOM O O   . ALA A 0 30 . 30 ALA A O   252 24.03 1.0 ?  30 A 86  6.888   12.211  1.831   1
+ATOM C CB  . ALA A 0 30 . 30 ALA A CB  253 33.53 1.0 ?  30 A 87  8.175   13.934  0.124   1
+ATOM N N   . GLY A 0 31 . 31 GLY A N   254 21.44 1.0 ?  31 A 88  7.525   10.314  0.798   1
+ATOM C CA  . GLY A 0 31 . 31 GLY A CA  255 1.32  1.0 ?  31 A 89  6.832   9.44    1.74    1
+ATOM C C   . GLY A 0 31 . 31 GLY A C   256 62.21 1.0 ?  31 A 90  7.726   8.314   2.249   1
+ATOM O O   . GLY A 0 31 . 31 GLY A O   257 75.55 1.0 ?  31 A 91  8.403   7.648   1.464   1
+ATOM N N   . THR A 0 32 . 32 THR A N   258 21.33 1.0 ?  32 A 92  7.725   8.094   3.56    1
+ATOM C CA  . THR A 0 32 . 32 THR A CA  259 63.51 1.0 ?  32 A 93  8.606   7.094   4.179   1
+ATOM C C   . THR A 0 32 . 32 THR A C   260 62.45 1.0 ?  32 A 94  7.974   5.693   4.16    1
+ATOM O O   . THR A 0 32 . 32 THR A O   261 31.21 1.0 ?  32 A 95  6.928   5.464   4.767   1
+ATOM C CB  . THR A 0 32 . 32 THR A CB  262 33.44 1.0 ?  32 A 96  8.949   7.477   5.642   1
+ATOM O OG1 . THR A 0 32 . 32 THR A OG1 263 22.3  1.0 ?  32 A 97  9.44    8.831   5.693   1
+ATOM C CG2 . THR A 0 32 . 32 THR A CG2 264 55.32 1.0 ?  32 A 98  10.001  6.538   6.22    1
+ATOM N N   . VAL A 0 33 . 33 VAL A N   265 11.12 1.0 ?  33 A 99  8.624   4.755   3.47    1
+ATOM C CA  . VAL A 0 33 . 33 VAL A CA  266 62.52 1.0 ?  33 A 100 8.092   3.396   3.318   1
+ATOM C C   . VAL A 0 33 . 33 VAL A C   267 55.24 1.0 ?  33 A 101 8.612   2.45    4.413   1
+ATOM O O   . VAL A 0 33 . 33 VAL A O   268 50.25 1.0 ?  33 A 102 9.79    2.08    4.433   1
+ATOM C CB  . VAL A 0 33 . 33 VAL A CB  269 64.45 1.0 ?  33 A 103 8.448   2.809   1.929   1
+ATOM C CG1 . VAL A 0 33 . 33 VAL A CG1 270 63.51 1.0 ?  33 A 104 7.858   1.409   1.755   1
+ATOM C CG2 . VAL A 0 33 . 33 VAL A CG2 271 42.32 1.0 ?  33 A 105 7.975   3.741   0.816   1
+ATOM N N   . THR A 0 34 . 34 THR A N   272 11.53 1.0 ?  34 A 106 7.724   2.059   5.321   1
+ATOM C CA  . THR A 0 34 . 34 THR A CA  273 52.32 1.0 ?  34 A 107 8.052   1.087   6.373   1
+ATOM C C   . THR A 0 34 . 34 THR A C   274 60.03 1.0 ?  34 A 108 7.26    -0.208  6.161   1
+ATOM O O   . THR A 0 34 . 34 THR A O   275 31.21 1.0 ?  34 A 109 6.19    -0.185  5.558   1
+ATOM C CB  . THR A 0 34 . 34 THR A CB  276 42.34 1.0 ?  34 A 110 7.73    1.637   7.789   1
+ATOM O OG1 . THR A 0 34 . 34 THR A OG1 277 73.13 1.0 ?  34 A 111 6.31    1.741   7.976   1
+ATOM C CG2 . THR A 0 34 . 34 THR A CG2 278 10.55 1.0 ?  34 A 112 8.368   3.003   8.01    1
+ATOM N N   . TYR A 0 35 . 35 TYR A N   279 64.41 1.0 ?  35 A 113 7.779   -1.338  6.637   1
+ATOM C CA  . TYR A 0 35 . 35 TYR A CA  280 40.55 1.0 ?  35 A 114 7.065   -2.617  6.497   1
+ATOM C C   . TYR A 0 35 . 35 TYR A C   281 2.3   1.0 ?  35 A 115 7.488   -3.65   7.553   1
+ATOM O O   . TYR A 0 35 . 35 TYR A O   282 31.23 1.0 ?  35 A 116 8.627   -3.655  8.027   1
+ATOM C CB  . TYR A 0 35 . 35 TYR A CB  283 55.12 1.0 ?  35 A 117 7.249   -3.192  5.08    1
+ATOM C CG  . TYR A 0 35 . 35 TYR A CG  284 13.22 1.0 ?  35 A 118 8.691   -3.425  4.663   1
+ATOM C CD1 . TYR A 0 35 . 35 TYR A CD1 285 12.23 1.0 ?  35 A 119 9.437   -2.412  4.068   1
+ATOM C CD2 . TYR A 0 35 . 35 TYR A CD2 286 70.12 1.0 ?  35 A 120 9.302   -4.662  4.853   1
+ATOM C CE1 . TYR A 0 35 . 35 TYR A CE1 287 52.41 1.0 ?  35 A 121 10.746  -2.624  3.678   1
+ATOM C CE2 . TYR A 0 35 . 35 TYR A CE2 288 53.13 1.0 ?  35 A 122 10.609  -4.881  4.464   1
+ATOM C CZ  . TYR A 0 35 . 35 TYR A CZ  289 53.5  1.0 ?  35 A 123 11.326  -3.859  3.879   1
+ATOM O OH  . TYR A 0 35 . 35 TYR A OH  290 73.4  1.0 ?  35 A 124 12.629  -4.073  3.482   1
+ATOM N N   . THR A 0 36 . 36 THR A N   291 31.53 1.0 ?  36 A 125 6.546   -4.511  7.925   1
+ATOM C CA  . THR A 0 36 . 36 THR A CA  292 1.25  1.0 ?  36 A 126 6.804   -5.615  8.859   1
+ATOM C C   . THR A 0 36 . 36 THR A C   293 35.22 1.0 ?  36 A 127 6.276   -6.941  8.295   1
+ATOM O O   . THR A 0 36 . 36 THR A O   294 70.03 1.0 ?  36 A 128 5.111   -7.04   7.906   1
+ATOM C CB  . THR A 0 36 . 36 THR A CB  295 14.14 1.0 ?  36 A 129 6.14    -5.366  10.236  1
+ATOM O OG1 . THR A 0 36 . 36 THR A OG1 296 3.04  1.0 ?  36 A 130 4.728   -5.172  10.076  1
+ATOM C CG2 . THR A 0 36 . 36 THR A CG2 297 70.21 1.0 ?  36 A 131 6.744   -4.145  10.928  1
+ATOM N N   . LEU A 0 37 . 37 LEU A N   298 32.51 1.0 ?  37 A 132 7.138   -7.954  8.236   1
+ATOM C CA  . LEU A 0 37 . 37 LEU A CA  299 54.12 1.0 ?  37 A 133 6.742   -9.277  7.735   1
+ATOM C C   . LEU A 0 37 . 37 LEU A C   300 45.21 1.0 ?  37 A 134 6.409   -10.228 8.898   1
+ATOM O O   . LEU A 0 37 . 37 LEU A O   301 72.31 1.0 ?  37 A 135 7.303   -10.801 9.528   1
+ATOM C CB  . LEU A 0 37 . 37 LEU A CB  302 52.02 1.0 ?  37 A 136 7.857   -9.867  6.853   1
+ATOM C CG  . LEU A 0 37 . 37 LEU A CG  303 22.11 1.0 ?  37 A 137 7.547   -11.23  6.209   1
+ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 304 44.41 1.0 ?  37 A 138 6.308   -11.148 5.319   1
+ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 305 2.15  1.0 ?  37 A 139 8.751   -11.732 5.41    1
+ATOM N N   . ASP A 0 38 . 38 ASP A N   306 13.13 1.0 ?  38 A 140 5.118   -10.388 9.184   1
+ATOM C CA  . ASP A 0 38 . 38 ASP A CA  307 5.11  1.0 ?  38 A 141 4.663   -11.224 10.298  1
+ATOM C C   . ASP A 0 38 . 38 ASP A C   308 5.43  1.0 ?  38 A 142 4.061   -12.544 9.782   1
+ATOM O O   . ASP A 0 38 . 38 ASP A O   309 54.31 1.0 ?  38 A 143 2.958   -12.566 9.233   1
+ATOM C CB  . ASP A 0 38 . 38 ASP A CB  310 72.04 1.0 ?  38 A 144 3.638   -10.45  11.138  1
+ATOM C CG  . ASP A 0 38 . 38 ASP A CG  311 13.01 1.0 ?  38 A 145 3.251   -11.181 12.414  1
+ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 312 32.41 1.0 ?  38 A 146 4.085   -11.251 13.342  1
+ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 313 11.33 1.0 ?  38 A 147 2.118   -11.696 12.498  1
+ATOM N N   . GLY A 0 39 . 39 GLY A N   314 22.44 1.0 ?  39 A 148 4.796   -13.642 9.957   1
+ATOM C CA  . GLY A 0 39 . 39 GLY A CA  315 63.33 1.0 ?  39 A 149 4.362   -14.935 9.427   1
+ATOM C C   . GLY A 0 39 . 39 GLY A C   316 14.11 1.0 ?  39 A 150 4.217   -14.92  7.906   1
+ATOM O O   . GLY A 0 39 . 39 GLY A O   317 43.35 1.0 ?  39 A 151 5.207   -14.795 7.184   1
+ATOM N N   . ASN A 0 40 . 40 ASN A N   318 72.22 1.0 ?  40 A 152 2.987   -15.049 7.416   1
+ATOM C CA  . ASN A 0 40 . 40 ASN A CA  319 24.32 1.0 ?  40 A 153 2.709   -14.907 5.985   1
+ATOM C C   . ASN A 0 40 . 40 ASN A C   320 44.11 1.0 ?  40 A 154 1.802   -13.689 5.739   1
+ATOM O O   . ASN A 0 40 . 40 ASN A O   321 33.53 1.0 ?  40 A 155 0.608   -13.83  5.475   1
+ATOM C CB  . ASN A 0 40 . 40 ASN A CB  322 71.13 1.0 ?  40 A 156 2.069   -16.184 5.427   1
+ATOM C CG  . ASN A 0 40 . 40 ASN A CG  323 30.3  1.0 ?  40 A 157 1.959   -16.183 3.909   1
+ATOM O OD1 . ASN A 0 40 . 40 ASN A OD1 324 22.21 1.0 ?  40 A 158 1.786   -15.148 3.276   1
+ATOM N ND2 . ASN A 0 40 . 40 ASN A ND2 325 52.31 1.0 ?  40 A 159 2.056   -17.35  3.313   1
+ATOM N N   . ASP A 0 41 . 41 ASP A N   326 23.02 1.0 ?  41 A 160 2.381   -12.502 5.892   1
+ATOM C CA  . ASP A 0 41 . 41 ASP A CA  327 5.22  1.0 ?  41 A 161 1.687   -11.235 5.63    1
+ATOM C C   . ASP A 0 41 . 41 ASP A C   328 5.12  1.0 ?  41 A 162 2.665   -10.059 5.806   1
+ATOM O O   . ASP A 0 41 . 41 ASP A O   329 63.45 1.0 ?  41 A 163 3.284   -9.899  6.861   1
+ATOM C CB  . ASP A 0 41 . 41 ASP A CB  330 13.3  1.0 ?  41 A 164 0.473   -11.078 6.564   1
+ATOM C CG  . ASP A 0 41 . 41 ASP A CG  331 22.14 1.0 ?  41 A 165 -0.406  -9.891  6.197   1
+ATOM O OD1 . ASP A 0 41 . 41 ASP A OD1 332 3.51  1.0 ?  41 A 166 -1.189  -9.997  5.228   1
+ATOM O OD2 . ASP A 0 41 . 41 ASP A OD2 333 53.02 1.0 ?  41 A 167 -0.331  -8.857  6.885   1
+ATOM N N   . LEU A 0 42 . 42 LEU A N   334 30.15 1.0 ?  42 A 168 2.824   -9.266  4.753   1
+ATOM C CA  . LEU A 0 42 . 42 LEU A CA  335 30.21 1.0 ?  42 A 169 3.75    -8.13   4.76    1
+ATOM C C   . LEU A 0 42 . 42 LEU A C   336 72.01 1.0 ?  42 A 170 2.992   -6.802  4.886   1
+ATOM O O   . LEU A 0 42 . 42 LEU A O   337 5.4   1.0 ?  42 A 171 2.431   -6.301  3.91    1
+ATOM C CB  . LEU A 0 42 . 42 LEU A CB  338 42.4  1.0 ?  42 A 172 4.596   -8.135  3.476   1
+ATOM C CG  . LEU A 0 42 . 42 LEU A CG  339 71.44 1.0 ?  42 A 173 5.642   -7.011  3.359   1
+ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 340 11.55 1.0 ?  42 A 174 6.664   -7.099  4.49    1
+ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 341 40.3  1.0 ?  42 A 175 6.333   -7.056  1.995   1
+ATOM N N   . GLU A 0 43 . 43 GLU A N   342 63.14 1.0 ?  43 A 176 2.973   -6.243  6.091   1
+ATOM C CA  . GLU A 0 43 . 43 GLU A CA  343 5.25  1.0 ?  43 A 177 2.282   -4.978  6.349   1
+ATOM C C   . GLU A 0 43 . 43 GLU A C   344 14.12 1.0 ?  43 A 178 3.182   -3.778  6.015   1
+ATOM O O   . GLU A 0 43 . 43 GLU A O   345 75.2  1.0 ?  43 A 179 4.11    -3.46   6.759   1
+ATOM C CB  . GLU A 0 43 . 43 GLU A CB  346 64.21 1.0 ?  43 A 180 1.833   -4.919  7.818   1
+ATOM C CG  . GLU A 0 43 . 43 GLU A CG  347 23.3  1.0 ?  43 A 181 0.892   -6.055  8.216   1
+ATOM C CD  . GLU A 0 43 . 43 GLU A CD  348 30.01 1.0 ?  43 A 182 0.405   -5.95   9.652   1
+ATOM O OE1 . GLU A 0 43 . 43 GLU A OE1 349 53.21 1.0 ?  43 A 183 -0.383  -5.025  9.953   1
+ATOM O OE2 . GLU A 0 43 . 43 GLU A OE2 350 12.35 1.0 ?  43 A 184 0.804   -6.785  10.49   1
+ATOM N N   . ILE A 0 44 . 44 ILE A N   351 74.41 1.0 ?  44 A 185 2.911   -3.126  4.885   1
+ATOM C CA  . ILE A 0 44 . 44 ILE A CA  352 64.25 1.0 ?  44 A 186 3.711   -1.981  4.433   1
+ATOM C C   . ILE A 0 44 . 44 ILE A C   353 63.33 1.0 ?  44 A 187 3.034   -0.643  4.772   1
+ATOM O O   . ILE A 0 44 . 44 ILE A O   354 41.54 1.0 ?  44 A 188 2.034   -0.275  4.162   1
+ATOM C CB  . ILE A 0 44 . 44 ILE A CB  355 41.15 1.0 ?  44 A 189 3.941   -2.04   2.9     1
+ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 356 32.13 1.0 ?  44 A 190 4.495   -3.414  2.486   1
+ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 357 72.33 1.0 ?  44 A 191 4.882   -0.919  2.454   1
+ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 358 63.44 1.0 ?  44 A 192 4.621   -3.596  0.988   1
+ATOM N N   . ARG A 0 45 . 45 ARG A N   359 41.23 1.0 ?  45 A 193 3.59    0.094   5.727   1
+ATOM C CA  . ARG A 0 45 . 45 ARG A CA  360 55.03 1.0 ?  45 A 194 3.054   1.412   6.091   1
+ATOM C C   . ARG A 0 45 . 45 ARG A C   361 44.2  1.0 ?  45 A 195 3.846   2.547   5.426   1
+ATOM O O   . ARG A 0 45 . 45 ARG A O   362 62.02 1.0 ?  45 A 196 4.98    2.844   5.809   1
+ATOM C CB  . ARG A 0 45 . 45 ARG A CB  363 41.1  1.0 ?  45 A 197 3.043   1.596   7.62    1
+ATOM C CG  . ARG A 0 45 . 45 ARG A CG  364 32.21 1.0 ?  45 A 198 2.767   3.037   8.064   1
+ATOM C CD  . ARG A 0 45 . 45 ARG A CD  365 54.44 1.0 ?  45 A 199 2.311   3.113   9.515   1
+ATOM N NE  . ARG A 0 45 . 45 ARG A NE  366 41.4  1.0 ?  45 A 200 0.968   2.562   9.678   1
+ATOM C CZ  . ARG A 0 45 . 45 ARG A CZ  367 14.33 1.0 ?  45 A 201 0.293   2.556   10.792  1
+ATOM N NH1 . ARG A 0 45 . 45 ARG A NH1 368 2.35  1.0 ?  45 A 202 0.815   3.013   11.887  1
+ATOM N NH2 . ARG A 0 45 . 45 ARG A NH2 369 53.02 1.0 +1 45 A 203 -0.909  2.079   10.803  1
+ATOM N N   . ILE A 0 46 . 46 ILE A N   370 73.34 1.0 ?  46 A 204 3.245   3.168   4.415   1
+ATOM C CA  . ILE A 0 46 . 46 ILE A CA  371 5.32  1.0 ?  46 A 205 3.839   4.338   3.767   1
+ATOM C C   . ILE A 0 46 . 46 ILE A C   372 34.13 1.0 ?  46 A 206 3.34    5.63    4.437   1
+ATOM O O   . ILE A 0 46 . 46 ILE A O   373 13.2  1.0 ?  46 A 207 2.157   5.976   4.351   1
+ATOM C CB  . ILE A 0 46 . 46 ILE A CB  374 11.13 1.0 ?  46 A 208 3.515   4.376   2.252   1
+ATOM C CG1 . ILE A 0 46 . 46 ILE A CG1 375 53.35 1.0 ?  46 A 209 3.915   3.046   1.585   1
+ATOM C CG2 . ILE A 0 46 . 46 ILE A CG2 376 21.12 1.0 ?  46 A 210 4.232   5.551   1.582   1
+ATOM C CD1 . ILE A 0 46 . 46 ILE A CD1 377 73.2  1.0 ?  46 A 211 3.619   2.985   0.101   1
+ATOM N N   . THR A 0 47 . 47 THR A N   378 3.35  1.0 ?  47 A 212 4.245   6.326   5.117   1
+ATOM C CA  . THR A 0 47 . 47 THR A CA  379 40.34 1.0 ?  47 A 213 3.897   7.532   5.878   1
+ATOM C C   . THR A 0 47 . 47 THR A C   380 2.24  1.0 ?  47 A 214 4.083   8.809   5.048   1
+ATOM O O   . THR A 0 47 . 47 THR A O   381 24.0  1.0 ?  47 A 215 5.189   9.107   4.59    1
+ATOM C CB  . THR A 0 47 . 47 THR A CB  382 44.01 1.0 ?  47 A 216 4.759   7.642   7.162   1
+ATOM O OG1 . THR A 0 47 . 47 THR A OG1 383 43.14 1.0 ?  47 A 217 4.585   6.47    7.971   1
+ATOM C CG2 . THR A 0 47 . 47 THR A CG2 384 1.2   1.0 ?  47 A 218 4.393   8.88    7.98    1
+ATOM N N   . GLY A 0 48 . 48 GLY A N   385 10.31 1.0 ?  48 A 219 2.999   9.564   4.867   1
+ATOM C CA  . GLY A 0 48 . 48 GLY A CA  386 72.24 1.0 ?  48 A 220 3.07    10.843  4.165   1
+ATOM C C   . GLY A 0 48 . 48 GLY A C   387 72.41 1.0 ?  48 A 221 2.781   10.745  2.669   1
+ATOM O O   . GLY A 0 48 . 48 GLY A O   388 55.0  1.0 ?  48 A 222 3.656   11.003  1.84    1
+ATOM N N   . VAL A 0 49 . 49 VAL A N   389 21.23 1.0 ?  49 A 223 1.551   10.377  2.317   1
+ATOM C CA  . VAL A 0 49 . 49 VAL A CA  390 15.53 1.0 ?  49 A 224 1.141   10.295  0.908   1
+ATOM C C   . VAL A 0 49 . 49 VAL A C   391 11.33 1.0 ?  49 A 225 -0.069  11.199  0.608   1
+ATOM O O   . VAL A 0 49 . 49 VAL A O   392 60.23 1.0 ?  49 A 226 -1.018  11.26   1.388   1
+ATOM C CB  . VAL A 0 49 . 49 VAL A CB  393 32.3  1.0 ?  49 A 227 0.806   8.837   0.491   1
+ATOM C CG1 . VAL A 0 49 . 49 VAL A CG1 394 74.54 1.0 ?  49 A 228 2.069   7.983   0.453   1
+ATOM C CG2 . VAL A 0 49 . 49 VAL A CG2 395 13.52 1.0 ?  49 A 229 -0.231  8.221   1.432   1
+ATOM N N   . PRO A 0 50 . 50 PRO A N   396 21.25 1.0 ?  50 A 230 -0.043  11.931  -0.527  1
+ATOM C CA  . PRO A 0 50 . 50 PRO A CA  397 63.22 1.0 ?  50 A 231 -1.179  12.758  -0.963  1
+ATOM C C   . PRO A 0 50 . 50 PRO A C   398 4.02  1.0 ?  50 A 232 -2.296  11.924  -1.623  1
+ATOM O O   . PRO A 0 50 . 50 PRO A O   399 51.33 1.0 ?  50 A 233 -2.036  10.886  -2.236  1
+ATOM C CB  . PRO A 0 50 . 50 PRO A CB  400 41.0  1.0 ?  50 A 234 -0.536  13.716  -1.972  1
+ATOM C CG  . PRO A 0 50 . 50 PRO A CG  401 12.1  1.0 ?  50 A 235 0.604   12.944  -2.551  1
+ATOM C CD  . PRO A 0 50 . 50 PRO A CD  402 73.14 1.0 ?  50 A 236 1.101   12.028  -1.457  1
+ATOM N N   . GLU A 0 51 . 51 GLU A N   403 3.43  1.0 ?  51 A 237 -3.54   12.393  -1.51   1
+ATOM C CA  . GLU A 0 51 . 51 GLU A CA  404 40.15 1.0 ?  51 A 238 -4.708  11.64   -1.996  1
+ATOM C C   . GLU A 0 51 . 51 GLU A C   405 53.45 1.0 ?  51 A 239 -4.65   11.357  -3.509  1
+ATOM O O   . GLU A 0 51 . 51 GLU A O   406 44.05 1.0 ?  51 A 240 -5.162  10.338  -3.974  1
+ATOM C CB  . GLU A 0 51 . 51 GLU A CB  407 35.23 1.0 ?  51 A 241 -6.007  12.376  -1.638  1
+ATOM C CG  . GLU A 0 51 . 51 GLU A CG  408 64.23 1.0 ?  51 A 242 -6.106  13.789  -2.201  1
+ATOM C CD  . GLU A 0 51 . 51 GLU A CD  409 31.3  1.0 ?  51 A 243 -7.379  14.501  -1.769  1
+ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 410 33.05 1.0 ?  51 A 244 -8.415  14.36   -2.458  1
+ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 411 13.41 1.0 ?  51 A 245 -7.35   15.21   -0.74   1
+ATOM N N   . GLN A 0 52 . 52 GLN A N   412 71.23 1.0 ?  52 A 246 -4.022  12.251  -4.275  1
+ATOM C CA  . GLN A 0 52 . 52 GLN A CA  413 72.51 1.0 ?  52 A 247 -3.869  12.041  -5.724  1
+ATOM C C   . GLN A 0 52 . 52 GLN A C   414 35.43 1.0 ?  52 A 248 -3.007  10.798  -6.022  1
+ATOM O O   . GLN A 0 52 . 52 GLN A O   415 74.42 1.0 ?  52 A 249 -3.367  9.961   -6.853  1
+ATOM C CB  . GLN A 0 52 . 52 GLN A CB  416 64.43 1.0 ?  52 A 250 -3.263  13.287  -6.396  1
+ATOM C CG  . GLN A 0 52 . 52 GLN A CG  417 5.31  1.0 ?  52 A 251 -1.88   13.675  -5.875  1
+ATOM C CD  . GLN A 0 52 . 52 GLN A CD  418 40.31 1.0 ?  52 A 252 -1.268  14.855  -6.618  1
+ATOM O OE1 . GLN A 0 52 . 52 GLN A OE1 419 71.04 1.0 ?  52 A 253 -1.525  15.068  -7.798  1
+ATOM N NE2 . GLN A 0 52 . 52 GLN A NE2 420 44.23 1.0 ?  52 A 254 -0.457  15.636  -5.931  1
+ATOM N N   . VAL A 0 53 . 53 VAL A N   421 51.43 1.0 ?  53 A 255 -1.885  10.669  -5.315  1
+ATOM C CA  . VAL A 0 53 . 53 VAL A CA  422 2.42  1.0 ?  53 A 256 -0.972  9.535   -5.505  1
+ATOM C C   . VAL A 0 53 . 53 VAL A C   423 53.14 1.0 ?  53 A 257 -1.518  8.265   -4.83   1
+ATOM O O   . VAL A 0 53 . 53 VAL A O   424 63.54 1.0 ?  53 A 258 -1.234  7.147   -5.263  1
+ATOM C CB  . VAL A 0 53 . 53 VAL A CB  425 55.32 1.0 ?  53 A 259 0.441   9.858   -4.952  1
+ATOM C CG1 . VAL A 0 53 . 53 VAL A CG1 426 12.41 1.0 ?  53 A 260 1.397   8.684   -5.149  1
+ATOM C CG2 . VAL A 0 53 . 53 VAL A CG2 427 34.12 1.0 ?  53 A 261 0.999   11.121  -5.606  1
+ATOM N N   . ARG A 0 54 . 54 ARG A N   428 11.33 1.0 ?  54 A 262 -2.315  8.451   -3.772  1
+ATOM C CA  . ARG A 0 54 . 54 ARG A CA  429 45.33 1.0 ?  54 A 263 -2.984  7.336   -3.085  1
+ATOM C C   . ARG A 0 54 . 54 ARG A C   430 51.31 1.0 ?  54 A 264 -3.695  6.411   -4.088  1
+ATOM O O   . ARG A 0 54 . 54 ARG A O   431 71.43 1.0 ?  54 A 265 -3.66   5.186   -3.961  1
+ATOM C CB  . ARG A 0 54 . 54 ARG A CB  432 42.32 1.0 ?  54 A 266 -4.001  7.883   -2.071  1
+ATOM C CG  . ARG A 0 54 . 54 ARG A CG  433 1.32  1.0 ?  54 A 267 -4.752  6.806   -1.285  1
+ATOM C CD  . ARG A 0 54 . 54 ARG A CD  434 65.22 1.0 ?  54 A 268 -5.822  7.408   -0.375  1
+ATOM N NE  . ARG A 0 54 . 54 ARG A NE  435 34.24 1.0 ?  54 A 269 -6.876  8.091   -1.132  1
+ATOM C CZ  . ARG A 0 54 . 54 ARG A CZ  436 2.41  1.0 ?  54 A 270 -7.487  9.178   -0.738  1
+ATOM N NH1 . ARG A 0 54 . 54 ARG A NH1 437 11.12 1.0 ?  54 A 271 -7.176  9.751   0.381   1
+ATOM N NH2 . ARG A 0 54 . 54 ARG A NH2 438 13.32 1.0 +1 54 A 272 -8.413  9.702   -1.474  1
+ATOM N N   . LYS A 0 55 . 55 LYS A N   439 31.44 1.0 ?  55 A 273 -4.337  7.019   -5.083  1
+ATOM C CA  . LYS A 0 55 . 55 LYS A CA  440 60.35 1.0 ?  55 A 274 -5.023  6.28    -6.148  1
+ATOM C C   . LYS A 0 55 . 55 LYS A C   441 71.42 1.0 ?  55 A 275 -4.041  5.397   -6.938  1
+ATOM O O   . LYS A 0 55 . 55 LYS A O   442 41.42 1.0 ?  55 A 276 -4.256  4.195   -7.104  1
+ATOM C CB  . LYS A 0 55 . 55 LYS A CB  443 43.34 1.0 ?  55 A 277 -5.703  7.275   -7.1    1
+ATOM C CG  . LYS A 0 55 . 55 LYS A CG  444 30.13 1.0 ?  55 A 278 -6.583  8.304   -6.391  1
+ATOM C CD  . LYS A 0 55 . 55 LYS A CD  445 40.14 1.0 ?  55 A 279 -7.087  9.373   -7.355  1
+ATOM C CE  . LYS A 0 55 . 55 LYS A CE  446 12.23 1.0 ?  55 A 280 -7.789  10.511  -6.622  1
+ATOM N NZ  . LYS A 0 55 . 55 LYS A NZ  447 42.42 1.0 +1 55 A 281 -8.993  10.046  -5.886  1
+ATOM N N   . GLU A 0 56 . 56 GLU A N   448 42.21 1.0 ?  56 A 282 -2.954  6.011   -7.404  1
+ATOM C CA  . GLU A 0 56 . 56 GLU A CA  449 42.03 1.0 ?  56 A 283 -1.954  5.33    -8.235  1
+ATOM C C   . GLU A 0 56 . 56 GLU A C   450 23.13 1.0 ?  56 A 284 -1.281  4.162   -7.491  1
+ATOM O O   . GLU A 0 56 . 56 GLU A O   451 2.13  1.0 ?  56 A 285 -1.114  3.071   -8.048  1
+ATOM C CB  . GLU A 0 56 . 56 GLU A CB  452 52.33 1.0 ?  56 A 286 -0.9    6.347   -8.703  1
+ATOM C CG  . GLU A 0 56 . 56 GLU A CG  453 31.24 1.0 ?  56 A 287 -1.479  7.476   -9.559  1
+ATOM C CD  . GLU A 0 56 . 56 GLU A CD  454 75.33 1.0 ?  56 A 288 -0.455  8.552   -9.898  1
+ATOM O OE1 . GLU A 0 56 . 56 GLU A OE1 455 60.04 1.0 ?  56 A 289 0.437   8.293   -10.74  1
+ATOM O OE2 . GLU A 0 56 . 56 GLU A OE2 456 65.2  1.0 ?  56 A 290 -0.534  9.661   -9.329  1
+ATOM N N   . LEU A 0 57 . 57 LEU A N   457 70.34 1.0 ?  57 A 291 -0.901  4.389   -6.236  1
+ATOM C CA  . LEU A 0 57 . 57 LEU A CA  458 20.22 1.0 ?  57 A 292 -0.264  3.345   -5.42   1
+ATOM C C   . LEU A 0 57 . 57 LEU A C   459 20.22 1.0 ?  57 A 293 -1.244  2.206   -5.102  1
+ATOM O O   . LEU A 0 57 . 57 LEU A O   460 13.12 1.0 ?  57 A 294 -0.905  1.028   -5.231  1
+ATOM C CB  . LEU A 0 57 . 57 LEU A CB  461 64.33 1.0 ?  57 A 295 0.288   3.941   -4.113  1
+ATOM C CG  . LEU A 0 57 . 57 LEU A CG  462 71.41 1.0 ?  57 A 296 1.383   5.007   -4.283  1
+ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 463 63.45 1.0 ?  57 A 297 1.833   5.536   -2.924  1
+ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 464 42.42 1.0 ?  57 A 298 2.57    4.439   -5.059  1
+ATOM N N   . ALA A 0 58 . 58 ALA A N   465 45.14 1.0 ?  58 A 299 -2.463  2.563   -4.698  1
+ATOM C CA  . ALA A 0 58 . 58 ALA A CA  466 52.34 1.0 ?  58 A 300 -3.488  1.572   -4.353  1
+ATOM C C   . ALA A 0 58 . 58 ALA A C   467 73.44 1.0 ?  58 A 301 -3.855  0.701   -5.558  1
+ATOM O O   . ALA A 0 58 . 58 ALA A O   468 32.03 1.0 ?  58 A 302 -4.044  -0.509  -5.433  1
+ATOM C CB  . ALA A 0 58 . 58 ALA A CB  469 14.25 1.0 ?  58 A 303 -4.737  2.26    -3.807  1
+ATOM N N   . LYS A 0 59 . 59 LYS A N   470 44.02 1.0 ?  59 A 304 -3.942  1.326   -6.728  1
+ATOM C CA  . LYS A 0 59 . 59 LYS A CA  471 65.23 1.0 ?  59 A 305 -4.317  0.619   -7.95   1
+ATOM C C   . LYS A 0 59 . 59 LYS A C   472 61.15 1.0 ?  59 A 306 -3.195  -0.302  -8.451  1
+ATOM O O   . LYS A 0 59 . 59 LYS A O   473 61.2  1.0 ?  59 A 307 -3.463  -1.382  -8.985  1
+ATOM C CB  . LYS A 0 59 . 59 LYS A CB  474 32.32 1.0 ?  59 A 308 -4.729  1.617   -9.037  1
+ATOM C CG  . LYS A 0 59 . 59 LYS A CG  475 13.01 1.0 ?  59 A 309 -5.296  0.955   -10.291 1
+ATOM C CD  . LYS A 0 59 . 59 LYS A CD  476 51.33 1.0 ?  59 A 310 -6.275  1.871   -11.021 1
+ATOM C CE  . LYS A 0 59 . 59 LYS A CE  477 3.12  1.0 ?  59 A 311 -7.451  2.261   -10.128 1
+ATOM N NZ  . LYS A 0 59 . 59 LYS A NZ  478 41.43 1.0 +1 59 A 312 -8.125  1.069   -9.541  1
+ATOM N N   . GLU A 0 60 . 60 GLU A N   479 41.04 1.0 ?  60 A 313 -1.938  0.107   -8.275  1
+ATOM C CA  . GLU A 0 60 . 60 GLU A CA  480 33.4  1.0 ?  60 A 314 -0.819  -0.764  -8.646  1
+ATOM C C   . GLU A 0 60 . 60 GLU A C   481 53.34 1.0 ?  60 A 315 -0.705  -1.94   -7.669  1
+ATOM O O   . GLU A 0 60 . 60 GLU A O   482 14.14 1.0 ?  60 A 316 -0.303  -3.036  -8.052  1
+ATOM C CB  . GLU A 0 60 . 60 GLU A CB  483 65.21 1.0 ?  60 A 317 0.511   -0.002  -8.74   1
+ATOM C CG  . GLU A 0 60 . 60 GLU A CG  484 10.23 1.0 ?  60 A 318 1.656   -0.875  -9.265  1
+ATOM C CD  . GLU A 0 60 . 60 GLU A CD  485 1.11  1.0 ?  60 A 319 2.814   -0.078  -9.843  1
+ATOM O OE1 . GLU A 0 60 . 60 GLU A OE1 486 31.2  1.0 ?  60 A 320 2.556   0.872   -10.608 1
+ATOM O OE2 . GLU A 0 60 . 60 GLU A OE2 487 53.01 1.0 ?  60 A 321 3.986   -0.424  -9.575  1
+ATOM N N   . ALA A 0 61 . 61 ALA A N   488 10.32 1.0 ?  61 A 322 -1.07   -1.71   -6.406  1
+ATOM C CA  . ALA A 0 61 . 61 ALA A CA  489 72.3  1.0 ?  61 A 323 -1.175  -2.798  -5.425  1
+ATOM C C   . ALA A 0 61 . 61 ALA A C   490 41.42 1.0 ?  61 A 324 -2.137  -3.888  -5.93   1
+ATOM O O   . ALA A 0 61 . 61 ALA A O   491 33.51 1.0 ?  61 A 325 -1.846  -5.085  -5.837  1
+ATOM C CB  . ALA A 0 61 . 61 ALA A CB  492 30.0  1.0 ?  61 A 326 -1.64   -2.254  -4.076  1
+ATOM N N   . GLU A 0 62 . 62 GLU A N   493 4.12  1.0 ?  62 A 327 -3.279  -3.458  -6.476  1
+ATOM C CA  . GLU A 0 62 . 62 GLU A CA  494 33.23 1.0 ?  62 A 328 -4.22   -4.373  -7.139  1
+ATOM C C   . GLU A 0 62 . 62 GLU A C   495 1.24  1.0 ?  62 A 329 -3.524  -5.115  -8.295  1
+ATOM O O   . GLU A 0 62 . 62 GLU A O   496 32.32 1.0 ?  62 A 330 -3.595  -6.342  -8.405  1
+ATOM C CB  . GLU A 0 62 . 62 GLU A CB  497 15.01 1.0 ?  62 A 331 -5.427  -3.598  -7.7    1
+ATOM C CG  . GLU A 0 62 . 62 GLU A CG  498 52.35 1.0 ?  62 A 332 -6.193  -2.771  -6.671  1
+ATOM C CD  . GLU A 0 62 . 62 GLU A CD  499 34.04 1.0 ?  62 A 333 -7.406  -2.071  -7.276  1
+ATOM O OE1 . GLU A 0 62 . 62 GLU A OE1 500 13.23 1.0 ?  62 A 334 -8.491  -2.688  -7.316  1
+ATOM O OE2 . GLU A 0 62 . 62 GLU A OE2 501 44.54 1.0 ?  62 A 335 -7.275  -0.913  -7.739  1
+ATOM N N   . ARG A 0 63 . 63 ARG A N   502 4.41  1.0 ?  63 A 336 -2.853  -4.341  -9.148  1
+ATOM C CA  . ARG A 0 63 . 63 ARG A CA  503 2.54  1.0 ?  63 A 337 -2.112  -4.867  -10.306 1
+ATOM C C   . ARG A 0 63 . 63 ARG A C   504 23.41 1.0 ?  63 A 338 -1.114  -5.967  -9.886  1
+ATOM O O   . ARG A 0 63 . 63 ARG A O   505 2.13  1.0 ?  63 A 339 -1.075  -7.048  -10.477 1
+ATOM C CB  . ARG A 0 63 . 63 ARG A CB  506 12.44 1.0 ?  63 A 340 -1.373  -3.701  -10.987 1
+ATOM C CG  . ARG A 0 63 . 63 ARG A CG  507 32.2  1.0 ?  63 A 341 -0.742  -4.026  -12.338 1
+ATOM C CD  . ARG A 0 63 . 63 ARG A CD  508 5.32  1.0 ?  63 A 342 -1.788  -4.394  -13.388 1
+ATOM N NE  . ARG A 0 63 . 63 ARG A NE  509 71.53 1.0 ?  63 A 343 -1.255  -4.28   -14.747 1
+ATOM C CZ  . ARG A 0 63 . 63 ARG A CZ  510 14.02 1.0 ?  63 A 344 -1.485  -5.131  -15.707 1
+ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 511 72.33 1.0 ?  63 A 345 -2.136  -6.225  -15.475 1
+ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 512 35.2  1.0 +1 63 A 346 -1.023  -4.899  -16.895 1
+ATOM N N   . LEU A 0 64 . 64 LEU A N   513 4.31  1.0 ?  64 A 347 -0.321  -5.684  -8.851  1
+ATOM C CA  . LEU A 0 64 . 64 LEU A CA  514 2.33  1.0 ?  64 A 348 0.629   -6.655  -8.296  1
+ATOM C C   . LEU A 0 64 . 64 LEU A C   515 3.42  1.0 ?  64 A 349 -0.091  -7.935  -7.844  1
+ATOM O O   . LEU A 0 64 . 64 LEU A O   516 11.24 1.0 ?  64 A 350 0.288   -9.046  -8.218  1
+ATOM C CB  . LEU A 0 64 . 64 LEU A CB  517 20.54 1.0 ?  64 A 351 1.378   -6.029  -7.11   1
+ATOM C CG  . LEU A 0 64 . 64 LEU A CG  518 44.04 1.0 ?  64 A 352 2.267   -4.822  -7.457  1
+ATOM C CD1 . LEU A 0 64 . 64 LEU A CD1 519 4.52  1.0 ?  64 A 353 2.761   -4.126  -6.191  1
+ATOM C CD2 . LEU A 0 64 . 64 LEU A CD2 520 11.24 1.0 ?  64 A 354 3.446   -5.257  -8.325  1
+ATOM N N   . ALA A 0 65 . 65 ALA A N   521 22.02 1.0 ?  65 A 355 -1.147  -7.764  -7.051  1
+ATOM C CA  . ALA A 0 65 . 65 ALA A CA  522 42.2  1.0 ?  65 A 356 -1.946  -8.893  -6.559  1
+ATOM C C   . ALA A 0 65 . 65 ALA A C   523 22.03 1.0 ?  65 A 357 -2.56   -9.704  -7.71   1
+ATOM O O   . ALA A 0 65 . 65 ALA A O   524 30.4  1.0 ?  65 A 358 -2.844  -10.891 -7.56   1
+ATOM C CB  . ALA A 0 65 . 65 ALA A CB  525 44.44 1.0 ?  65 A 359 -3.04   -8.397  -5.623  1
+ATOM N N   . LYS A 0 66 . 66 LYS A N   526 64.34 1.0 ?  66 A 360 -2.776  -9.059  -8.853  1
+ATOM C CA  . LYS A 0 66 . 66 LYS A CA  527 60.33 1.0 ?  66 A 361 -3.298  -9.742  -10.041 1
+ATOM C C   . LYS A 0 66 . 66 LYS A C   528 44.21 1.0 ?  66 A 362 -2.221  -10.62  -10.705 1
+ATOM O O   . LYS A 0 66 . 66 LYS A O   529 54.15 1.0 ?  66 A 363 -2.386  -11.835 -10.812 1
+ATOM C CB  . LYS A 0 66 . 66 LYS A CB  530 34.21 1.0 ?  66 A 364 -3.856  -8.721  -11.046 1
+ATOM C CG  . LYS A 0 66 . 66 LYS A CG  531 55.5  1.0 ?  66 A 365 -5.143  -8.038  -10.585 1
+ATOM C CD  . LYS A 0 66 . 66 LYS A CD  532 74.04 1.0 ?  66 A 366 -6.3    -9.032  -10.467 1
+ATOM C CE  . LYS A 0 66 . 66 LYS A CE  533 45.11 1.0 ?  66 A 367 -7.601  -8.349  -10.053 1
+ATOM N NZ  . LYS A 0 66 . 66 LYS A NZ  534 31.51 1.0 +1 66 A 368 -7.55   -7.841  -8.656  1
+ATOM N N   . GLU A 0 67 . 67 GLU A N   535 12.42 1.0 ?  67 A 369 -1.113  -10.011 -11.133 1
+ATOM C CA  . GLU A 0 67 . 67 GLU A CA  536 51.44 1.0 ?  67 A 370 -0.017  -10.756 -11.78  1
+ATOM C C   . GLU A 0 67 . 67 GLU A C   537 65.43 1.0 ?  67 A 371 0.541   -11.876 -10.879 1
+ATOM O O   . GLU A 0 67 . 67 GLU A O   538 11.44 1.0 ?  67 A 372 0.934   -12.941 -11.368 1
+ATOM C CB  . GLU A 0 67 . 67 GLU A CB  539 35.22 1.0 ?  67 A 373 1.119   -9.807  -12.205 1
+ATOM C CG  . GLU A 0 67 . 67 GLU A CG  540 41.11 1.0 ?  67 A 374 0.933   -9.181  -13.59  1
+ATOM C CD  . GLU A 0 67 . 67 GLU A CD  541 72.31 1.0 ?  67 A 375 -0.304  -8.308  -13.7   1
+ATOM O OE1 . GLU A 0 67 . 67 GLU A OE1 542 21.22 1.0 ?  67 A 376 -0.22   -7.117  -13.353 1
+ATOM O OE2 . GLU A 0 67 . 67 GLU A OE2 543 15.43 1.0 ?  67 A 377 -1.359  -8.809  -14.149 1
+ATOM N N   . PHE A 0 68 . 68 PHE A N   544 3.33  1.0 ?  68 A 378 0.585   -11.638 -9.571  1
+ATOM C CA  . PHE A 0 68 . 68 PHE A CA  545 40.02 1.0 ?  68 A 379 1.06    -12.655 -8.624  1
+ATOM C C   . PHE A 0 68 . 68 PHE A C   546 42.13 1.0 ?  68 A 380 -0.099  -13.504 -8.067  1
+ATOM O O   . PHE A 0 68 . 68 PHE A O   547 4.35  1.0 ?  68 A 381 0.128   -14.476 -7.346  1
+ATOM C CB  . PHE A 0 68 . 68 PHE A CB  548 74.25 1.0 ?  68 A 382 1.832   -11.996 -7.473  1
+ATOM C CG  . PHE A 0 68 . 68 PHE A CG  549 51.15 1.0 ?  68 A 383 3.062   -11.249 -7.923  1
+ATOM C CD1 . PHE A 0 68 . 68 PHE A CD1 550 22.05 1.0 ?  68 A 384 4.148   -11.932 -8.454  1
+ATOM C CD2 . PHE A 0 68 . 68 PHE A CD2 551 44.23 1.0 ?  68 A 385 3.134   -9.868  -7.817  1
+ATOM C CE1 . PHE A 0 68 . 68 PHE A CE1 552 24.23 1.0 ?  68 A 386 5.276   -11.251 -8.869  1
+ATOM C CE2 . PHE A 0 68 . 68 PHE A CE2 553 24.13 1.0 ?  68 A 387 4.26    -9.183  -8.23   1
+ATOM C CZ  . PHE A 0 68 . 68 PHE A CZ  554 12.24 1.0 ?  68 A 388 5.331   -9.876  -8.758  1
+ATOM N N   . ASN A 0 69 . 69 ASN A N   555 14.0  1.0 ?  69 A 389 -1.339  -13.117 -8.396  1
+ATOM C CA  . ASN A 0 69 . 69 ASN A CA  556 45.02 1.0 ?  69 A 390 -2.549  -13.833 -7.945  1
+ATOM C C   . ASN A 0 69 . 69 ASN A C   557 14.14 1.0 ?  69 A 391 -2.629  -13.912 -6.403  1
+ATOM O O   . ASN A 0 69 . 69 ASN A O   558 15.35 1.0 ?  69 A 392 -3.42   -14.671 -5.839  1
+ATOM C CB  . ASN A 0 69 . 69 ASN A CB  559 0.14  1.0 ?  69 A 393 -2.598  -15.232 -8.584  1
+ATOM C CG  . ASN A 0 69 . 69 ASN A CG  560 71.55 1.0 ?  69 A 394 -3.933  -15.932 -8.383  1
+ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 561 35.42 1.0 ?  69 A 395 -4.881  -15.713 -9.129  1
+ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 562 62.03 1.0 ?  69 A 396 -4.014  -16.791 -7.39   1
+ATOM N N   . ILE A 0 70 . 70 ILE A N   563 51.44 1.0 ?  70 A 397 -1.835  -13.086 -5.727  1
+ATOM C CA  . ILE A 0 70 . 70 ILE A CA  564 65.15 1.0 ?  70 A 398 -1.777  -13.08  -4.261  1
+ATOM C C   . ILE A 0 70 . 70 ILE A C   565 31.23 1.0 ?  70 A 399 -2.846  -12.159 -3.65   1
+ATOM O O   . ILE A 0 70 . 70 ILE A O   566 52.42 1.0 ?  70 A 400 -3.563  -11.457 -4.364  1
+ATOM C CB  . ILE A 0 70 . 70 ILE A CB  567 43.11 1.0 ?  70 A 401 -0.377  -12.645 -3.752  1
+ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 568 61.24 1.0 ?  70 A 402 -0.041  -11.217 -4.223  1
+ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 569 30.34 1.0 ?  70 A 403 0.69    -13.64  -4.21   1
+ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 570 51.11 1.0 ?  70 A 404 1.308   -10.715 -3.749  1
+ATOM N N   . THR A 0 71 . 71 THR A N   571 22.03 1.0 ?  71 A 405 -2.941  -12.169 -2.322  1
+ATOM C CA  . THR A 0 71 . 71 THR A CA  572 31.14 1.0 ?  71 A 406 -3.922  -11.35  -1.598  1
+ATOM C C   . THR A 0 71 . 71 THR A C   573 45.13 1.0 ?  71 A 407 -3.347  -9.971  -1.247  1
+ATOM O O   . THR A 0 71 . 71 THR A O   574 64.41 1.0 ?  71 A 408 -2.19   -9.862  -0.842  1
+ATOM C CB  . THR A 0 71 . 71 THR A CB  575 75.41 1.0 ?  71 A 409 -4.363  -12.044 -0.283  1
+ATOM O OG1 . THR A 0 71 . 71 THR A OG1 576 20.14 1.0 ?  71 A 410 -4.808  -13.385 -0.549  1
+ATOM C CG2 . THR A 0 71 . 71 THR A CG2 577 23.21 1.0 ?  71 A 411 -5.48   -11.267 0.409   1
+ATOM N N   . VAL A 0 72 . 72 VAL A N   578 71.31 1.0 ?  72 A 412 -4.156  -8.922  -1.389  1
+ATOM C CA  . VAL A 0 72 . 72 VAL A CA  579 21.44 1.0 ?  72 A 413 -3.735  -7.57   -1.004  1
+ATOM C C   . VAL A 0 72 . 72 VAL A C   580 31.25 1.0 ?  72 A 414 -4.842  -6.835  -0.227  1
+ATOM O O   . VAL A 0 72 . 72 VAL A O   581 73.2  1.0 ?  72 A 415 -5.987  -6.751  -0.674  1
+ATOM C CB  . VAL A 0 72 . 72 VAL A CB  582 14.11 1.0 ?  72 A 416 -3.311  -6.721  -2.237  1
+ATOM C CG1 . VAL A 0 72 . 72 VAL A CG1 583 73.25 1.0 ?  72 A 417 -4.491  -6.474  -3.177  1
+ATOM C CG2 . VAL A 0 72 . 72 VAL A CG2 584 13.24 1.0 ?  72 A 418 -2.681  -5.4    -1.796  1
+ATOM N N   . THR A 0 73 . 73 THR A N   585 12.25 1.0 ?  73 A 419 -4.499  -6.326  0.951   1
+ATOM C CA  . THR A 0 73 . 73 THR A CA  586 43.31 1.0 ?  73 A 420 -5.434  -5.524  1.752   1
+ATOM C C   . THR A 0 73 . 73 THR A C   587 42.41 1.0 ?  73 A 421 -4.773  -4.213  2.187   1
+ATOM O O   . THR A 0 73 . 73 THR A O   588 10.03 1.0 ?  73 A 422 -3.752  -4.219  2.868   1
+ATOM C CB  . THR A 0 73 . 73 THR A CB  589 12.11 1.0 ?  73 A 423 -5.928  -6.298  3.003   1
+ATOM O OG1 . THR A 0 73 . 73 THR A OG1 590 43.11 1.0 ?  73 A 424 -4.816  -6.696  3.82    1
+ATOM C CG2 . THR A 0 73 . 73 THR A CG2 591 44.12 1.0 ?  73 A 425 -6.727  -7.537  2.604   1
+ATOM N N   . TYR A 0 74 . 74 TYR A N   592 14.22 1.0 ?  74 A 426 -5.356  -3.087  1.796   1
+ATOM C CA  . TYR A 0 74 . 74 TYR A CA  593 2.41  1.0 ?  74 A 427 -4.752  -1.776  2.061   1
+ATOM C C   . TYR A 0 74 . 74 TYR A C   594 31.32 1.0 ?  74 A 428 -5.678  -0.872  2.888   1
+ATOM O O   . TYR A 0 74 . 74 TYR A O   595 24.33 1.0 ?  74 A 429 -6.778  -0.53   2.46    1
+ATOM C CB  . TYR A 0 74 . 74 TYR A CB  596 71.53 1.0 ?  74 A 430 -4.361  -1.093  0.735   1
+ATOM C CG  . TYR A 0 74 . 74 TYR A CG  597 21.1  1.0 ?  74 A 431 -5.449  -1.115  -0.33   1
+ATOM C CD1 . TYR A 0 74 . 74 TYR A CD1 598 13.34 1.0 ?  74 A 432 -5.614  -2.224  -1.156  1
+ATOM C CD2 . TYR A 0 74 . 74 TYR A CD2 599 21.43 1.0 ?  74 A 433 -6.311  -0.033  -0.51   1
+ATOM C CE1 . TYR A 0 74 . 74 TYR A CE1 600 72.12 1.0 ?  74 A 434 -6.598  -2.255  -2.124  1
+ATOM C CE2 . TYR A 0 74 . 74 TYR A CE2 601 62.24 1.0 ?  74 A 435 -7.299  -0.06   -1.477  1
+ATOM C CZ  . TYR A 0 74 . 74 TYR A CZ  602 75.44 1.0 ?  74 A 436 -7.439  -1.174  -2.28   1
+ATOM O OH  . TYR A 0 74 . 74 TYR A OH  603 4.32  1.0 ?  74 A 437 -8.427  -1.207  -3.242  1
+ATOM N N   . THR A 0 75 . 75 THR A N   604 74.53 1.0 ?  75 A 438 -5.227  -0.495  4.084   1
+ATOM C CA  . THR A 0 75 . 75 THR A CA  605 61.31 1.0 ?  75 A 439 -6.003  0.384   4.971   1
+ATOM C C   . THR A 0 75 . 75 THR A C   606 42.52 1.0 ?  75 A 440 -5.521  1.839   4.865   1
+ATOM O O   . THR A 0 75 . 75 THR A O   607 23.22 1.0 ?  75 A 441 -4.374  2.152   5.194   1
+ATOM C CB  . THR A 0 75 . 75 THR A CB  608 60.05 1.0 ?  75 A 442 -5.905  -0.067  6.453   1
+ATOM O OG1 . THR A 0 75 . 75 THR A OG1 609 54.01 1.0 ?  75 A 443 -6.356  -1.424  6.59    1
+ATOM C CG2 . THR A 0 75 . 75 THR A CG2 610 40.25 1.0 ?  75 A 444 -6.732  0.834   7.368   1
+ATOM N N   . ILE A 0 76 . 76 ILE A N   611 44.14 1.0 ?  76 A 445 -6.401  2.722   4.404   1
+ATOM C CA  . ILE A 0 76 . 76 ILE A CA  612 43.11 1.0 ?  76 A 446 -6.069  4.143   4.261   1
+ATOM C C   . ILE A 0 76 . 76 ILE A C   613 4.14  1.0 ?  76 A 447 -6.214  4.881   5.601   1
+ATOM O O   . ILE A 0 76 . 76 ILE A O   614 35.03 1.0 ?  76 A 448 -7.32   5.032   6.119   1
+ATOM C CB  . ILE A 0 76 . 76 ILE A CB  615 23.03 1.0 ?  76 A 449 -6.979  4.825   3.206   1
+ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 616 24.4  1.0 ?  76 A 450 -6.94   4.052   1.873   1
+ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 617 10.3  1.0 ?  76 A 451 -6.566  6.286   3.0     1
+ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 618 40.22 1.0 ?  76 A 452 -5.559  3.955   1.253   1
+ATOM N N   . ARG A 0 77 . 77 ARG A N   619 44.01 1.0 ?  77 A 453 -5.098  5.336   6.166   1
+ATOM C CA  . ARG A 0 77 . 77 ARG A CA  620 12.33 1.0 ?  77 A 454 -5.122  6.05    7.45    1
+ATOM C C   . ARG A 0 77 . 77 ARG A C   621 61.12 1.0 ?  77 A 455 -5.56   7.508   7.248   1
+ATOM O O   . ARG A 0 77 . 77 ARG A O   622 31.51 1.0 ?  77 A 456 -4.773  8.352   6.812   1
+ATOM C CB  . ARG A 0 77 . 77 ARG A CB  623 61.42 1.0 ?  77 A 457 -3.741  5.986   8.122   1
+ATOM C CG  . ARG A 0 77 . 77 ARG A CG  624 13.31 1.0 ?  77 A 458 -3.185  4.568   8.249   1
+ATOM C CD  . ARG A 0 77 . 77 ARG A CD  625 44.32 1.0 ?  77 A 459 -4.126  3.645   9.018   1
+ATOM N NE  . ARG A 0 77 . 77 ARG A NE  626 2.14  1.0 ?  77 A 460 -4.302  4.068   10.405  1
+ATOM C CZ  . ARG A 0 77 . 77 ARG A CZ  627 23.42 1.0 ?  77 A 461 -5.452  4.116   11.022  1
+ATOM N NH1 . ARG A 0 77 . 77 ARG A NH1 628 72.52 1.0 ?  77 A 462 -6.55   3.85    10.395  1
+ATOM N NH2 . ARG A 0 77 . 77 ARG A NH2 629 4.44  1.0 +1 77 A 463 -5.497  4.453   12.264  1
+ATOM N N   . LEU A 0 78 . 78 LEU A N   630 50.44 1.0 ?  78 A 464 -6.821  7.795   7.559   1
+ATOM C CA  . LEU A 0 78 . 78 LEU A CA  631 72.22 1.0 ?  78 A 465 -7.404  9.114   7.299   1
+ATOM C C   . LEU A 0 78 . 78 LEU A C   632 3.21  1.0 ?  78 A 466 -7.013  10.149  8.365   1
+ATOM O O   . LEU A 0 78 . 78 LEU A O   633 41.33 1.0 ?  78 A 467 -7.104  9.891   9.571   1
+ATOM C CB  . LEU A 0 78 . 78 LEU A CB  634 71.24 1.0 ?  78 A 468 -8.934  9.003   7.217   1
+ATOM C CG  . LEU A 0 78 . 78 LEU A CG  635 15.42 1.0 ?  78 A 469 -9.469  8.1     6.092   1
+ATOM C CD1 . LEU A 0 78 . 78 LEU A CD1 636 13.32 1.0 ?  78 A 470 -10.992 8.024   6.144   1
+ATOM C CD2 . LEU A 0 78 . 78 LEU A CD2 637 63.21 1.0 ?  78 A 471 -8.999  8.601   4.727   1
+ATOM N N   . GLU A 0 79 . 79 GLU A N   638 75.52 1.0 ?  79 A 472 -6.577  11.319  7.905   1
+ATOM C CA  . GLU A 0 79 . 79 GLU A CA  639 41.24 1.0 ?  79 A 473 -6.297  12.452  8.788   1
+ATOM C C   . GLU A 0 79 . 79 GLU A C   640 64.14 1.0 ?  79 A 474 -7.6    12.929  9.453   1
+ATOM O O   . GLU A 0 79 . 79 GLU A O   641 4.01  1.0 ?  79 A 475 -8.529  13.378  8.776   1
+ATOM C CB  . GLU A 0 79 . 79 GLU A CB  642 75.54 1.0 ?  79 A 476 -5.647  13.588  7.981   1
+ATOM C CG  . GLU A 0 79 . 79 GLU A CG  643 53.25 1.0 ?  79 A 477 -5.232  14.795  8.813   1
+ATOM C CD  . GLU A 0 79 . 79 GLU A CD  644 2.42  1.0 ?  79 A 478 -4.597  15.889  7.967   1
+ATOM O OE1 . GLU A 0 79 . 79 GLU A OE1 645 74.25 1.0 ?  79 A 479 -3.397  15.784  7.65    1
+ATOM O OE2 . GLU A 0 79 . 79 GLU A OE2 646 64.31 1.0 ?  79 A 480 -5.298  16.856  7.605   1
+#
+_cell.length_a      1.0
+_cell.length_b      1.0
+_cell.length_c      1.0
+_cell.angle_alpha   90.0
+_cell.angle_beta    90.0
+_cell.angle_gamma   90.0
+#

examples/motif_scaffolding/input.cif

@@ -0,0 +1,270 @@
+data_1QJG_AA.cif
+#
+_entry.id       1QJG_AA.cif
+_entry.author   unknown_user
+_entry.date     2026-08-27
+_entry.time     08:30:16
+#
+_entity.id                 0
+_entity.type               polymer
+_entity.pdbx_description   .
+#
+_entity_poly.entity_id                      0
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   yes
+_entity_poly.pdbx_seq_one_letter_code       XNXYXDX
+_entity_poly.pdbx_seq_one_letter_code_can   XNXYXDX
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.hetero 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.num 
+0 n 10-20 0
+0 n ASN   1
+0 n 15-30 2
+0 n TYR   3
+0 n 15-30 4
+0 n ASP   5
+0 n 10-20 6
+#
+loop_
+_chem_comp.id 
+_chem_comp.name 
+_chem_comp.type 
+_chem_comp.formula 
+_chem_comp.mon_nstd_parent_comp_id 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula_weight 
+10-20 10-20 NON-POLYMER         ? ? ? ?
+15-30 15-30 NON-POLYMER         ? ? ? ?
+ASN   ASN   'L-PEPTIDE LINKING' ? ? ? ?
+ASP   ASP   'L-PEPTIDE LINKING' ? ? ? ?
+TYR   TYR   'L-PEPTIDE LINKING' ? ? ? ?
+#
+loop_
+_struct_conn.id 
+_struct_conn.conn_type_id 
+_struct_conn.pdbx_value_order 
+_struct_conn.ptnr1_label_asym_id 
+_struct_conn.ptnr2_label_asym_id 
+_struct_conn.ptnr1_label_comp_id 
+_struct_conn.ptnr2_label_comp_id 
+_struct_conn.ptnr1_label_seq_id 
+_struct_conn.ptnr2_label_seq_id 
+_struct_conn.ptnr1_label_atom_id 
+_struct_conn.ptnr2_label_atom_id 
+_struct_conn.pdbx_ptnr1_PDB_ins_code 
+_struct_conn.pdbx_ptnr2_PDB_ins_code 
+_struct_conn.ptnr1_transformation_id 
+_struct_conn.ptnr2_transformation_id 
+1 covale sing A A ASP   10-20 5 6 C   UNK . . 1 1
+2 covale sing A A TYR   15-30 3 4 C   UNK . . 1 1
+3 covale sing A A 15-30 ASP   4 5 UNK N   . . 1 1
+4 covale sing A A ASN   15-30 1 2 C   UNK . . 1 1
+5 covale sing A A 15-30 TYR   2 3 UNK N   . . 1 1
+6 covale sing A A 10-20 ASN   0 1 UNK N   . . 1 1
+#
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+ASN N   CA   SING N
+ASN N   H    SING N
+ASN N   H2   SING N
+ASN CA  C    SING N
+ASN CA  CB   SING N
+ASN CA  HA   SING N
+ASN C   O    DOUB N
+ASN C   OXT  SING N
+ASN CB  CG   SING N
+ASN CB  HB2  SING N
+ASN CB  HB3  SING N
+ASN CG  OD1  DOUB N
+ASN CG  ND2  SING N
+ASN ND2 HD21 SING N
+ASN ND2 HD22 SING N
+ASN OXT HXT  SING N
+ASP N   CA   SING N
+ASP N   H    SING N
+ASP N   H2   SING N
+ASP CA  C    SING N
+ASP CA  CB   SING N
+ASP CA  HA   SING N
+ASP C   O    DOUB N
+ASP C   OXT  SING N
+ASP CB  CG   SING N
+ASP CB  HB2  SING N
+ASP CB  HB3  SING N
+ASP CG  OD1  DOUB N
+ASP CG  OD2  SING N
+ASP OD2 HD2  SING N
+ASP OXT HXT  SING N
+TYR N   CA   SING N
+TYR N   H    SING N
+TYR N   H2   SING N
+TYR CA  C    SING N
+TYR CA  CB   SING N
+TYR CA  HA   SING N
+TYR C   O    DOUB N
+TYR C   OXT  SING N
+TYR CB  CG   SING N
+TYR CB  HB2  SING N
+TYR CB  HB3  SING N
+TYR CG  CD1  DOUB Y
+TYR CG  CD2  SING Y
+TYR CD1 CE1  SING Y
+TYR CD1 HD1  SING N
+TYR CD2 CE2  DOUB Y
+TYR CD2 HD2  SING N
+TYR CE1 CZ   DOUB Y
+TYR CE1 HE1  SING N
+TYR CE2 CZ   SING Y
+TYR CE2 HE2  SING N
+TYR CZ  OH   SING N
+TYR OH  HH   SING N
+TYR OXT HXT  SING N
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.annotation_src-component_1_atom 
+_atom_site.annotation_expsegmin_1_residue 
+_atom_site.condition_hbond_1_atom 
+_atom_site.annotation_expsegmax_1_residue 
+_atom_site.mask_index_1_residue 
+_atom_site.mask_expsegmax_1_residue 
+_atom_site.condition_index-group_1_token 
+_atom_site.mask_expsegmin_1_residue 
+_atom_site.mask_sequence_1_residue 
+_atom_site.mask_coordinate_1_atom 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+_atom_site.id 
+HETATM X UNK . 10-20 A 0 0 . 0 10-20 A UNK nan   0.0 ? .   10 0 20 True True  0 True  False False 0  nan    nan    nan    1 1
+ATOM   N N   . ASN   A 0 1 . 1 ASN   A N   19.33 1.0 ? A38 -1 0 -1 True False 0 False True  True  1  1.717  -6.803 3.976  1 2
+ATOM   C CA  . ASN   A 0 1 . 1 ASN   A CA  18.26 1.0 ? A38 -1 0 -1 True False 0 False True  True  2  1.3    -6.936 2.587  1 3
+ATOM   C C   . ASN   A 0 1 . 1 ASN   A C   18.79 1.0 ? A38 -1 0 -1 True False 0 False True  True  3  1.713  -8.315 2.108  1 4
+ATOM   O O   . ASN   A 0 1 . 1 ASN   A O   23.11 1.0 ? A38 -1 0 -1 True False 0 False True  True  4  2.896  -8.617 2.013  1 5
+ATOM   C CB  . ASN   A 0 1 . 1 ASN   A CB  15.03 1.0 ? A38 -1 0 -1 True False 0 False True  True  5  2.006  -5.861 1.754  1 6
+ATOM   C CG  . ASN   A 0 1 . 1 ASN   A CG  13.27 1.0 ? A38 -1 0 -1 True False 0 False True  True  6  1.386  -5.659 0.383  1 7
+ATOM   O OD1 . ASN   A 0 1 . 1 ASN   A OD1 14.68 1.0 ? A38 -1 0 -1 True False 0 False True  True  7  0.728  -6.547 -0.166 1 8
+ATOM   N ND2 . ASN   A 0 1 . 1 ASN   A ND2 20.0  1.0 ? A38 -1 0 -1 True False 0 False True  True  8  1.606  -4.483 -0.182 1 9
+HETATM X UNK . 15-30 A 0 2 . 2 15-30 A UNK nan   0.0 ? .   15 0 30 True True  0 True  False False 9  nan    nan    nan    1 10
+ATOM   N N   . TYR   A 0 3 . 3 TYR   A N   13.3  1.0 ? A14 -1 0 -1 True False 0 False True  True  10 1.916  8.407  -2.403 1 11
+ATOM   C CA  . TYR   A 0 3 . 3 TYR   A CA  10.9  1.0 ? A14 -1 0 -1 True False 0 False True  True  11 2.249  6.998  -2.362 1 12
+ATOM   C C   . TYR   A 0 3 . 3 TYR   A C   13.5  1.0 ? A14 -1 0 -1 True False 0 False True  True  12 1.994  6.348  -3.723 1 13
+ATOM   O O   . TYR   A 0 3 . 3 TYR   A O   16.92 1.0 ? A14 -1 0 -1 True False 0 False True  True  13 2.834  5.641  -4.264 1 14
+ATOM   C CB  . TYR   A 0 3 . 3 TYR   A CB  6.03  1.0 ? A14 -1 0 -1 True False 0 False True  True  14 1.385  6.335  -1.305 1 15
+ATOM   C CG  . TYR   A 0 3 . 3 TYR   A CG  9.19  1.0 ? A14 -1 0 -1 True False 0 False True  True  15 1.521  4.834  -1.233 1 16
+ATOM   C CD1 . TYR   A 0 3 . 3 TYR   A CD1 11.32 1.0 ? A14 -1 0 -1 True False 0 False True  True  16 2.656  4.259  -0.683 1 17
+ATOM   C CD2 . TYR   A 0 3 . 3 TYR   A CD2 6.0   1.0 ? A14 -1 0 -1 True False 0 False True  True  17 0.509  3.993  -1.67  1 18
+ATOM   C CE1 . TYR   A 0 3 . 3 TYR   A CE1 13.36 1.0 ? A14 -1 0 -1 True False 0 False True  True  18 2.784  2.895  -0.562 1 19
+ATOM   C CE2 . TYR   A 0 3 . 3 TYR   A CE2 7.87  1.0 ? A14 -1 0 -1 True False 0 False True  True  19 0.634  2.616  -1.549 1 20
+ATOM   C CZ  . TYR   A 0 3 . 3 TYR   A CZ  7.44  1.0 ? A14 -1 0 -1 True False 0 False True  True  20 1.783  2.083  -0.988 1 21
+ATOM   O OH  . TYR   A 0 3 . 3 TYR   A OH  8.52  1.0 ? A14 -1 0 -1 True False 0 False True  True  21 1.953  0.726  -0.83  1 22
+HETATM X UNK . 15-30 A 0 4 . 4 15-30 A UNK nan   0.0 ? .   15 0 30 True True  0 True  False False 22 nan    nan    nan    1 23
+ATOM   N N   . ASP   A 0 5 . 5 ASP   A N   6.01  1.0 ? A99 -1 0 -1 True False 0 False True  True  23 -6.167 -0.694 0.66   1 24
+ATOM   C CA  . ASP   A 0 5 . 5 ASP   A CA  7.15  1.0 ? A99 -1 0 -1 True False 0 False True  True  24 -5.125 -0.506 1.648  1 25
+ATOM   C C   . ASP   A 0 5 . 5 ASP   A C   10.6  1.0 ? A99 -1 0 -1 True False 0 False True  True  25 -5.662 0.313  2.797  1 26
+ATOM   O O   . ASP   A 0 5 . 5 ASP   A O   10.01 1.0 ? A99 -1 0 -1 True False 0 False True  True  26 -6.514 1.189  2.598  1 27
+ATOM   C CB  . ASP   A 0 5 . 5 ASP   A CB  10.22 1.0 ? A99 -1 0 -1 True False 0 False True  True  27 -3.948 0.258  1.083  1 28
+ATOM   C CG  . ASP   A 0 5 . 5 ASP   A CG  6.01  1.0 ? A99 -1 0 -1 True False 0 False True  True  28 -2.978 -0.615 0.307  1 29
+ATOM   O OD1 . ASP   A 0 5 . 5 ASP   A OD1 11.95 1.0 ? A99 -1 0 -1 True False 0 False True  True  29 -3.229 -1.812 0.034  1 30
+ATOM   O OD2 . ASP   A 0 5 . 5 ASP   A OD2 8.57  1.0 ? A99 -1 0 -1 True False 0 False True  True  30 -1.934 -0.046 -0.037 1 31
+HETATM X UNK . 10-20 A 0 6 . 6 10-20 A UNK nan   0.0 ? .   10 0 20 True True  0 True  False False 31 nan    nan    nan    1 32
+#
+_rfd_design.sampled_contig   10-20,A38,15-30,A14,15-30,A99,10-20
+#
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.charge 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_leaving_atom_flag 
+_chem_comp_atom.pdbx_model_Cartn_x_ideal 
+_chem_comp_atom.pdbx_model_Cartn_y_ideal 
+_chem_comp_atom.pdbx_model_Cartn_z_ideal 
+ASN   N    N 0 N N -0.2930000126361847   1.6859999895095825    0.09399999678134918
+ASN   CA   C 0 N N -0.4480000138282776   0.2919999957084656    -0.3400000035762787
+ASN   C    C 0 N N -1.8459999561309814   -0.17900000512599945  -0.03099999949336052
+ASN   O    O 0 N N -2.509999990463257    0.4020000100135803    0.7940000295639038
+ASN   CB   C 0 N N 0.5619999766349792    -0.5879999995231628   0.4009999930858612
+ASN   CG   C 0 N N 1.9600000381469727    -0.19699999690055847  -0.0020000000949949026
+ASN   OD1  O 0 N N 2.131999969482422     0.6970000267028809    -0.8040000200271606
+ASN   ND2  N 0 N N 3.0190000534057617    -0.8410000205039978   0.5270000100135803
+ASN   OXT  O 0 N Y -2.3529999256134033   -1.2430000305175781   -0.6729999780654907
+ASN   H    H 0 N N -0.9039999842643738   2.296999931335449     -0.4269999861717224
+ASN   H2   H 0 N Y -0.453000009059906    1.7760000228881836    1.0859999656677246
+ASN   HA   H 0 N N -0.27000001072883606  0.22300000488758087   -1.4129999876022339
+ASN   HB2  H 0 N N 0.44200000166893005   -0.45100000500679016  1.4759999513626099
+ASN   HB3  H 0 N N 0.3889999985694885    -1.6330000162124634   0.1459999978542328
+ASN   HD21 H 0 N N 2.88100004196167      -1.555999994277954    1.1679999828338623
+ASN   HD22 H 0 N N 3.9189999103546143    -0.5899999737739563   0.2680000066757202
+ASN   HXT  H 0 N Y -3.253999948501587    -1.5080000162124634   -0.4410000145435333
+ASP   N    N 0 N N -0.31700000166893005  1.687999963760376     0.06599999964237213
+ASP   CA   C 0 N N -0.4699999988079071   0.28600001335144043   -0.3440000116825104
+ASP   C    C 0 N N -1.8680000305175781   -0.18000000715255737  -0.028999999165534973
+ASP   O    O 0 N N -2.5339999198913574   0.41499999165534973   0.7860000133514404
+ASP   CB   C 0 N N 0.5389999747276306    -0.5799999833106995   0.4129999876022339
+ASP   CG   C 0 N N 1.937999963760376     -0.19499999284744263  0.004000000189989805
+ASP   OD1  O 0 N N 2.1089999675750732    0.6809999942779541    -0.8100000023841858
+ASP   OD2  O 0 N N 2.992000102996826     -0.8259999752044678   0.5429999828338623
+ASP   OXT  O 0 N Y -2.374000072479248    -1.25600004196167     -0.6520000100135803
+ASP   H    H 0 N N -0.9279999732971191   2.2890000343322754    -0.46700000762939453
+ASP   H2   H 0 N Y -0.4779999852180481   1.7949999570846558    1.055999994277954
+ASP   HA   H 0 N N -0.2919999957084656   0.19900000095367432   -1.4160000085830688
+ASP   HB2  H 0 N N 0.4189999997615814    -0.42500001192092896  1.4850000143051147
+ASP   HB3  H 0 N N 0.367000013589859     -1.6299999952316284   0.17599999904632568
+ASP   HD2  H 0 N N 3.86899995803833      -0.5450000166893005   0.25
+ASP   HXT  H 0 N Y -3.2750000953674316   -1.5169999599456787   -0.41600000858306885
+TYR   N    N 0 N N 1.3200000524520874    0.9520000219345093    1.4279999732971191
+TYR   CA   C 0 N N -0.017999999225139618 0.42899999022483826   1.7339999675750732
+TYR   C    C 0 N N -0.10300000011920929  0.09399999678134918   3.2009999752044678
+TYR   O    O 0 N N 0.8859999775886536    -0.2540000081062317   3.7990000247955322
+TYR   CB   C 0 N N -0.27399998903274536  -0.8309999704360962   0.9070000052452087
+TYR   CG   C 0 Y N -0.1889999955892563   -0.4959999918937683   -0.5590000152587891
+TYR   CD1  C 0 Y N 1.0219999551773071    -0.5889999866485596   -1.218999981880188
+TYR   CD2  C 0 Y N -1.3240000009536743   -0.10199999809265137  -1.24399995803833
+TYR   CE1  C 0 Y N 1.1030000448226929    -0.28200000524520874  -2.562999963760376
+TYR   CE2  C 0 Y N -1.246999979019165    0.20999999344348907   -2.5869998931884766
+TYR   CZ   C 0 Y N -0.03200000151991844  0.11800000071525574   -3.252000093460083
+TYR   OH   O 0 N N 0.04399999976158142   0.41999998688697815   -4.573999881744385
+TYR   OXT  O 0 N Y -1.2790000438690186   0.18400000035762787   3.8420000076293945
+TYR   H    H 0 N N 1.9769999980926514    0.22499999403953552   1.6690000295639038
+TYR   H2   H 0 N Y 1.3650000095367432    1.062999963760376     0.4259999990463257
+TYR   HA   H 0 N N -0.7670000195503235   1.1829999685287476    1.4889999628067017
+TYR   HB2  H 0 N N 0.4729999899864197    -1.5850000381469727   1.1519999504089355
+TYR   HB3  H 0 N N -1.2680000066757202   -1.218999981880188    1.1339999437332153
+TYR   HD1  H 0 N N 1.9049999713897705    -0.9020000100135803   -0.6830000281333923
+TYR   HD2  H 0 N N -2.2690000534057617   -0.03099999949336052  -0.7269999980926514
+TYR   HE1  H 0 N N 2.0490000247955322    -0.3540000021457672   -3.078000068664551
+TYR   HE2  H 0 N N -2.131999969482422    0.5230000019073486    -3.121000051498413
+TYR   HH   H 0 N N -0.12300000339746475  -0.39899998903274536  -5.059000015258789
+TYR   HXT  H 0 N Y -1.3329999446868896   -0.029999999329447746 4.783999919891357
+10-20 UNK  X 0 N N nan                   nan                   nan
+15-30 UNK  X 0 N N nan                   nan                   nan
+#

examples/partial_diffusion/design.cif

@@ -0,0 +1,1623 @@
+data_partial_diffusion.cif
+#
+_entry.id       partial_diffusion.cif
+_entry.author   unknown_user
+_entry.date     2026-10-15
+_entry.time     02:57:39
+#
+loop_
+_chem_comp.id 
+_chem_comp.name 
+_chem_comp.type 
+_chem_comp.formula 
+_chem_comp.mon_nstd_parent_comp_id 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula_weight 
+ALA ALA 'PEPTIDE LINKING'   ? ? ? ?
+ARG ARG 'L-PEPTIDE LINKING' ? ? ? ?
+ASN ASN 'L-PEPTIDE LINKING' ? ? ? ?
+ASP ASP 'L-PEPTIDE LINKING' ? ? ? ?
+GLN GLN 'L-PEPTIDE LINKING' ? ? ? ?
+GLU GLU 'L-PEPTIDE LINKING' ? ? ? ?
+GLY GLY 'L-PEPTIDE LINKING' ? ? ? ?
+ILE ILE 'L-PEPTIDE LINKING' ? ? ? ?
+LEU LEU 'L-PEPTIDE LINKING' ? ? ? ?
+LYS LYS 'L-PEPTIDE LINKING' ? ? ? ?
+MET MET 'L-PEPTIDE LINKING' ? ? ? ?
+PHE PHE 'L-PEPTIDE LINKING' ? ? ? ?
+SER SER 'L-PEPTIDE LINKING' ? ? ? ?
+THR THR 'L-PEPTIDE LINKING' ? ? ? ?
+TYR TYR 'L-PEPTIDE LINKING' ? ? ? ?
+VAL VAL 'L-PEPTIDE LINKING' ? ? ? ?
+#
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+ALA N   CA   SING N
+ALA N   H    SING N
+ALA N   H2   SING N
+ALA CA  C    SING N
+ALA CA  CB   SING N
+ALA CA  HA   SING N
+ALA C   O    DOUB N
+ALA C   OXT  SING N
+ALA CB  HB1  SING N
+ALA CB  HB2  SING N
+ALA CB  HB3  SING N
+ALA OXT HXT  SING N
+ARG N   CA   SING N
+ARG N   H    SING N
+ARG N   H2   SING N
+ARG CA  C    SING N
+ARG CA  CB   SING N
+ARG CA  HA   SING N
+ARG C   O    DOUB N
+ARG C   OXT  SING N
+ARG CB  CG   SING N
+ARG CB  HB2  SING N
+ARG CB  HB3  SING N
+ARG CG  CD   SING N
+ARG CG  HG2  SING N
+ARG CG  HG3  SING N
+ARG CD  NE   SING N
+ARG CD  HD2  SING N
+ARG CD  HD3  SING N
+ARG NE  CZ   SING N
+ARG NE  HE   SING N
+ARG CZ  NH1  SING N
+ARG CZ  NH2  DOUB N
+ARG NH1 HH11 SING N
+ARG NH1 HH12 SING N
+ARG NH2 HH21 SING N
+ARG NH2 HH22 SING N
+ARG OXT HXT  SING N
+ASN N   CA   SING N
+ASN N   H    SING N
+ASN N   H2   SING N
+ASN CA  C    SING N
+ASN CA  CB   SING N
+ASN CA  HA   SING N
+ASN C   O    DOUB N
+ASN C   OXT  SING N
+ASN CB  CG   SING N
+ASN CB  HB2  SING N
+ASN CB  HB3  SING N
+ASN CG  OD1  DOUB N
+ASN CG  ND2  SING N
+ASN ND2 HD21 SING N
+ASN ND2 HD22 SING N
+ASN OXT HXT  SING N
+ASP N   CA   SING N
+ASP N   H    SING N
+ASP N   H2   SING N
+ASP CA  C    SING N
+ASP CA  CB   SING N
+ASP CA  HA   SING N
+ASP C   O    DOUB N
+ASP C   OXT  SING N
+ASP CB  CG   SING N
+ASP CB  HB2  SING N
+ASP CB  HB3  SING N
+ASP CG  OD1  DOUB N
+ASP CG  OD2  SING N
+ASP OD2 HD2  SING N
+ASP OXT HXT  SING N
+GLN N   CA   SING N
+GLN N   H    SING N
+GLN N   H2   SING N
+GLN CA  C    SING N
+GLN CA  CB   SING N
+GLN CA  HA   SING N
+GLN C   O    DOUB N
+GLN C   OXT  SING N
+GLN CB  CG   SING N
+GLN CB  HB2  SING N
+GLN CB  HB3  SING N
+GLN CG  CD   SING N
+GLN CG  HG2  SING N
+GLN CG  HG3  SING N
+GLN CD  OE1  DOUB N
+GLN CD  NE2  SING N
+GLN NE2 HE21 SING N
+GLN NE2 HE22 SING N
+GLN OXT HXT  SING N
+GLU N   CA   SING N
+GLU N   H    SING N
+GLU N   H2   SING N
+GLU CA  C    SING N
+GLU CA  CB   SING N
+GLU CA  HA   SING N
+GLU C   O    DOUB N
+GLU C   OXT  SING N
+GLU CB  CG   SING N
+GLU CB  HB2  SING N
+GLU CB  HB3  SING N
+GLU CG  CD   SING N
+GLU CG  HG2  SING N
+GLU CG  HG3  SING N
+GLU CD  OE1  DOUB N
+GLU CD  OE2  SING N
+GLU OE2 HE2  SING N
+GLU OXT HXT  SING N
+GLY N   CA   SING N
+GLY N   H    SING N
+GLY N   H2   SING N
+GLY CA  C    SING N
+GLY CA  HA2  SING N
+GLY CA  HA3  SING N
+GLY C   O    DOUB N
+GLY C   OXT  SING N
+GLY OXT HXT  SING N
+ILE N   CA   SING N
+ILE N   H    SING N
+ILE N   H2   SING N
+ILE CA  C    SING N
+ILE CA  CB   SING N
+ILE CA  HA   SING N
+ILE C   O    DOUB N
+ILE C   OXT  SING N
+ILE CB  CG1  SING N
+ILE CB  CG2  SING N
+ILE CB  HB   SING N
+ILE CG1 CD1  SING N
+ILE CG1 HG12 SING N
+ILE CG1 HG13 SING N
+ILE CG2 HG21 SING N
+ILE CG2 HG22 SING N
+ILE CG2 HG23 SING N
+ILE CD1 HD11 SING N
+ILE CD1 HD12 SING N
+ILE CD1 HD13 SING N
+ILE OXT HXT  SING N
+LEU N   CA   SING N
+LEU N   H    SING N
+LEU N   H2   SING N
+LEU CA  C    SING N
+LEU CA  CB   SING N
+LEU CA  HA   SING N
+LEU C   O    DOUB N
+LEU C   OXT  SING N
+LEU CB  CG   SING N
+LEU CB  HB2  SING N
+LEU CB  HB3  SING N
+LEU CG  CD1  SING N
+LEU CG  CD2  SING N
+LEU CG  HG   SING N
+LEU CD1 HD11 SING N
+LEU CD1 HD12 SING N
+LEU CD1 HD13 SING N
+LEU CD2 HD21 SING N
+LEU CD2 HD22 SING N
+LEU CD2 HD23 SING N
+LEU OXT HXT  SING N
+LYS N   CA   SING N
+LYS N   H    SING N
+LYS N   H2   SING N
+LYS CA  C    SING N
+LYS CA  CB   SING N
+LYS CA  HA   SING N
+LYS C   O    DOUB N
+LYS C   OXT  SING N
+LYS CB  CG   SING N
+LYS CB  HB2  SING N
+LYS CB  HB3  SING N
+LYS CG  CD   SING N
+LYS CG  HG2  SING N
+LYS CG  HG3  SING N
+LYS CD  CE   SING N
+LYS CD  HD2  SING N
+LYS CD  HD3  SING N
+LYS CE  NZ   SING N
+LYS CE  HE2  SING N
+LYS CE  HE3  SING N
+LYS NZ  HZ1  SING N
+LYS NZ  HZ2  SING N
+LYS NZ  HZ3  SING N
+LYS OXT HXT  SING N
+MET N   CA   SING N
+MET N   H    SING N
+MET N   H2   SING N
+MET CA  C    SING N
+MET CA  CB   SING N
+MET CA  HA   SING N
+MET C   O    DOUB N
+MET C   OXT  SING N
+MET CB  CG   SING N
+MET CB  HB2  SING N
+MET CB  HB3  SING N
+MET CG  SD   SING N
+MET CG  HG2  SING N
+MET CG  HG3  SING N
+MET SD  CE   SING N
+MET CE  HE1  SING N
+MET CE  HE2  SING N
+MET CE  HE3  SING N
+MET OXT HXT  SING N
+PHE N   CA   SING N
+PHE N   H    SING N
+PHE N   H2   SING N
+PHE CA  C    SING N
+PHE CA  CB   SING N
+PHE CA  HA   SING N
+PHE C   O    DOUB N
+PHE C   OXT  SING N
+PHE CB  CG   SING N
+PHE CB  HB2  SING N
+PHE CB  HB3  SING N
+PHE CG  CD1  DOUB Y
+PHE CG  CD2  SING Y
+PHE CD1 CE1  SING Y
+PHE CD1 HD1  SING N
+PHE CD2 CE2  DOUB Y
+PHE CD2 HD2  SING N
+PHE CE1 CZ   DOUB Y
+PHE CE1 HE1  SING N
+PHE CE2 CZ   SING Y
+PHE CE2 HE2  SING N
+PHE CZ  HZ   SING N
+PHE OXT HXT  SING N
+SER N   CA   SING N
+SER N   H    SING N
+SER N   H2   SING N
+SER CA  C    SING N
+SER CA  CB   SING N
+SER CA  HA   SING N
+SER C   O    DOUB N
+SER C   OXT  SING N
+SER CB  OG   SING N
+SER CB  HB2  SING N
+SER CB  HB3  SING N
+SER OG  HG   SING N
+SER OXT HXT  SING N
+THR N   CA   SING N
+THR N   H    SING N
+THR N   H2   SING N
+THR CA  C    SING N
+THR CA  CB   SING N
+THR CA  HA   SING N
+THR C   O    DOUB N
+THR C   OXT  SING N
+THR CB  OG1  SING N
+THR CB  CG2  SING N
+THR CB  HB   SING N
+THR OG1 HG1  SING N
+THR CG2 HG21 SING N
+THR CG2 HG22 SING N
+THR CG2 HG23 SING N
+THR OXT HXT  SING N
+TYR N   CA   SING N
+TYR N   H    SING N
+TYR N   H2   SING N
+TYR CA  C    SING N
+TYR CA  CB   SING N
+TYR CA  HA   SING N
+TYR C   O    DOUB N
+TYR C   OXT  SING N
+TYR CB  CG   SING N
+TYR CB  HB2  SING N
+TYR CB  HB3  SING N
+TYR CG  CD1  DOUB Y
+TYR CG  CD2  SING Y
+TYR CD1 CE1  SING Y
+TYR CD1 HD1  SING N
+TYR CD2 CE2  DOUB Y
+TYR CD2 HD2  SING N
+TYR CE1 CZ   DOUB Y
+TYR CE1 HE1  SING N
+TYR CE2 CZ   SING Y
+TYR CE2 HE2  SING N
+TYR CZ  OH   SING N
+TYR OH  HH   SING N
+TYR OXT HXT  SING N
+VAL N   CA   SING N
+VAL N   H    SING N
+VAL N   H2   SING N
+VAL CA  C    SING N
+VAL CA  CB   SING N
+VAL CA  HA   SING N
+VAL C   O    DOUB N
+VAL C   OXT  SING N
+VAL CB  CG1  SING N
+VAL CB  CG2  SING N
+VAL CB  HB   SING N
+VAL CG1 HG11 SING N
+VAL CG1 HG12 SING N
+VAL CG1 HG13 SING N
+VAL CG2 HG21 SING N
+VAL CG2 HG22 SING N
+VAL CG2 HG23 SING N
+VAL OXT HXT  SING N
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.annotation_expsegmin_1_residue 
+_atom_site.annotation_expsegmax_1_residue 
+_atom_site.atomize 
+_atom_site.condition_sequence_1_residue 
+_atom_site.condition_CoordinateGroup_1_atom 
+_atom_site.condition_na-ss-state_1_residue 
+_atom_site.annotation_src-coordinate-conditioned-region_1_atom 
+_atom_site.annotation_src-component_1_atom 
+_atom_site.annotation_src-index-group_1_atom 
+_atom_site.is_unindexed_insertion 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+_atom_site.id 
+ATOM N N   . MET A 0 1  . 1  MET A N   55.12 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 0   -1.728 11.966  5.02    1 1
+ATOM C CA  . MET A 0 1  . 1  MET A CA  61.21 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 1   -2.5   10.707  4.982   1 2
+ATOM C C   . MET A 0 1  . 1  MET A C   13.32 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 2   -1.552 9.53    5.232   1 3
+ATOM O O   . MET A 0 1  . 1  MET A O   44.44 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 3   -0.351 9.608   5.02    1 4
+ATOM C CB  . MET A 0 1  . 1  MET A CB  75.25 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 4   -3.222 10.554  3.654   1 5
+ATOM C CG  . MET A 0 1  . 1  MET A CG  54.41 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 5   -4.541 11.459  3.575   1 6
+ATOM S SD  . MET A 0 1  . 1  MET A SD  71.24 1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 6   -5.371 11.139  2.013   1 7
+ATOM C CE  . MET A 0 1  . 1  MET A CE  72.4  1.0 ?  -1 -1 False <M> -1 0 . A1  -1 False 7   -4.345 12.093  0.9     1 8
+ATOM N N   . GLU A 0 2  . 2  GLU A N   63.43 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 8   -2.032 8.405   5.665   1 9
+ATOM C CA  . GLU A 0 2  . 2  GLU A CA  72.25 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 9   -1.333 7.126   5.849   1 10
+ATOM C C   . GLU A 0 2  . 2  GLU A C   43.4  1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 10  -2.051 6.047   5.029   1 11
+ATOM O O   . GLU A 0 2  . 2  GLU A O   61.13 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 11  -3.277 5.973   4.995   1 12
+ATOM C CB  . GLU A 0 2  . 2  GLU A CB  71.34 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 12  -1.285 6.74    7.334   1 13
+ATOM C CG  . GLU A 0 2  . 2  GLU A CG  32.34 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 13  -0.557 5.427   7.617   1 14
+ATOM C CD  . GLU A 0 2  . 2  GLU A CD  32.14 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 14  -0.518 5.026   9.072   1 15
+ATOM O OE1 . GLU A 0 2  . 2  GLU A OE1 11.24 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 15  0.512  5.124   9.678   1 16
+ATOM O OE2 . GLU A 0 2  . 2  GLU A OE2 32.02 1.0 ?  -1 -1 False <M> -1 0 . A2  -1 False 16  -1.527 4.528   9.58    1 17
+ATOM N N   . MET A 0 3  . 3  MET A N   70.22 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 17  -1.235 5.173   4.368   1 18
+ATOM C CA  . MET A 0 3  . 3  MET A CA  61.42 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 18  -1.745 3.957   3.709   1 19
+ATOM C C   . MET A 0 3  . 3  MET A C   12.22 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 19  -1.018 2.732   4.255   1 20
+ATOM O O   . MET A 0 3  . 3  MET A O   52.35 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 20  0.208  2.712   4.324   1 21
+ATOM C CB  . MET A 0 3  . 3  MET A CB  21.25 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 21  -1.544 4.082   2.175   1 22
+ATOM C CG  . MET A 0 3  . 3  MET A CG  64.24 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 22  -2.143 2.942   1.394   1 23
+ATOM S SD  . MET A 0 3  . 3  MET A SD  11.54 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 23  -1.976 3.166   -0.374  1 24
+ATOM C CE  . MET A 0 3  . 3  MET A CE  23.03 1.0 ?  -1 -1 False <M> -1 0 . A3  -1 False 24  -2.819 1.662   -1.018  1 25
+ATOM N N   . ILE A 0 4  . 4  ILE A N   64.41 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 25  -1.835 1.653   4.615   1 26
+ATOM C CA  . ILE A 0 4  . 4  ILE A CA  71.44 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 26  -1.327 0.345   5.04    1 27
+ATOM C C   . ILE A 0 4  . 4  ILE A C   41.05 1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 27  -1.769 -0.671  3.97    1 28
+ATOM O O   . ILE A 0 4  . 4  ILE A O   3.31  1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 28  -2.938 -0.749  3.633   1 29
+ATOM C CB  . ILE A 0 4  . 4  ILE A CB  4.51  1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 29  -1.84  -0.034  6.446   1 30
+ATOM C CG1 . ILE A 0 4  . 4  ILE A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 30  -1.404 1.018   7.471   1 31
+ATOM C CG2 . ILE A 0 4  . 4  ILE A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 31  -1.317 -1.413  6.866   1 32
+ATOM C CD1 . ILE A 0 4  . 4  ILE A CD1 nan   1.0 ?  -1 -1 False <M> -1 0 . A4  -1 False 32  -1.976 0.808   8.868   1 33
+ATOM N N   . ILE A 0 5  . 5  ILE A N   23.43 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 33  -0.778 -1.421  3.478   1 34
+ATOM C CA  . ILE A 0 5  . 5  ILE A CA  2.14  1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 34  -0.981 -2.466  2.477   1 35
+ATOM C C   . ILE A 0 5  . 5  ILE A C   34.22 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 35  -0.554 -3.794  3.112   1 36
+ATOM O O   . ILE A 0 5  . 5  ILE A O   12.12 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 36  0.533  -3.901  3.737   1 37
+ATOM C CB  . ILE A 0 5  . 5  ILE A CB  35.23 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 37  -0.156 -2.146  1.188   1 38
+ATOM C CG1 . ILE A 0 5  . 5  ILE A CG1 35.34 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 38  -0.505 -0.728  0.661   1 39
+ATOM C CG2 . ILE A 0 5  . 5  ILE A CG2 71.23 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 39  -0.451 -3.193  0.104   1 40
+ATOM C CD1 . ILE A 0 5  . 5  ILE A CD1 22.53 1.0 ?  -1 -1 False <M> -1 0 . A5  -1 False 40  0.474  -0.191  -0.394  1 41
+ATOM N N   . ARG A 0 6  . 6  ARG A N   12.41 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 41  -1.338 -4.875  2.929   1 42
+ATOM C CA  . ARG A 0 6  . 6  ARG A CA  41.44 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 42  -1.042 -6.233  3.412   1 43
+ATOM C C   . ARG A 0 6  . 6  ARG A C   61.13 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 43  -1.147 -7.214  2.265   1 44
+ATOM O O   . ARG A 0 6  . 6  ARG A O   42.4  1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 44  -2.117 -7.19   1.479   1 45
+ATOM C CB  . ARG A 0 6  . 6  ARG A CB  11.45 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 45  -1.97  -6.648  4.54    1 46
+ATOM C CG  . ARG A 0 6  . 6  ARG A CG  54.14 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 46  -1.887 -5.691  5.766   1 47
+ATOM C CD  . ARG A 0 6  . 6  ARG A CD  12.1  1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 47  -2.79  -6.174  6.889   1 48
+ATOM N NE  . ARG A 0 6  . 6  ARG A NE  33.33 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 48  -2.273 -7.414  7.533   1 49
+ATOM C CZ  . ARG A 0 6  . 6  ARG A CZ  64.52 1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 49  -2.663 -7.883  8.686   1 50
+ATOM N NH1 . ARG A 0 6  . 6  ARG A NH1 2.12  1.0 ?  -1 -1 False <M> -1 0 . A6  -1 False 50  -2.097 -9.006  9.155   1 51
+ATOM N NH2 . ARG A 0 6  . 6  ARG A NH2 22.35 1.0 +1 -1 -1 False <M> -1 0 . A6  -1 False 51  -3.581 -7.239  9.389   1 52
+ATOM N N   . PHE A 0 7  . 7  PHE A N   4.33  1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 52  -0.144 -8.148  2.189   1 53
+ATOM C CA  . PHE A 0 7  . 7  PHE A CA  30.45 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 53  -0.065 -9.227  1.213   1 54
+ATOM C C   . PHE A 0 7  . 7  PHE A C   42.31 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 54  0.027  -10.565 1.926   1 55
+ATOM O O   . PHE A 0 7  . 7  PHE A O   40.14 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 55  0.766  -10.712 2.873   1 56
+ATOM C CB  . PHE A 0 7  . 7  PHE A CB  53.54 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 56  1.122  -9.008  0.275   1 57
+ATOM C CG  . PHE A 0 7  . 7  PHE A CG  3.42  1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 57  1.059  -7.704  -0.526  1 58
+ATOM C CD1 . PHE A 0 7  . 7  PHE A CD1 21.02 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 58  0.358  -7.655  -1.737  1 59
+ATOM C CD2 . PHE A 0 7  . 7  PHE A CD2 52.44 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 59  1.713  -6.571  -0.076  1 60
+ATOM C CE1 . PHE A 0 7  . 7  PHE A CE1 2.22  1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 60  0.287  -6.454  -2.44   1 61
+ATOM C CE2 . PHE A 0 7  . 7  PHE A CE2 65.35 1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 61  1.674  -5.399  -0.809  1 62
+ATOM C CZ  . PHE A 0 7  . 7  PHE A CZ  2.42  1.0 ?  -1 -1 False <M> -1 0 . A7  -1 False 62  0.927  -5.321  -1.971  1 63
+ATOM N N   . SER A 0 28 . 28 SER A N   14.34 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 63  8.911  9.509   -7.83   1 64
+ATOM C CA  . SER A 0 28 . 28 SER A CA  33.04 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 64  9.246  9.427   -6.414  1 65
+ATOM C C   . SER A 0 28 . 28 SER A C   61.42 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 65  8.245  10.262  -5.613  1 66
+ATOM O O   . SER A 0 28 . 28 SER A O   71.1  1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 66  7.918  11.37   -5.989  1 67
+ATOM C CB  . SER A 0 28 . 28 SER A CB  21.44 1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 67  10.671 9.861   -6.126  1 68
+ATOM O OG  . SER A 0 28 . 28 SER A OG  nan   1.0 ?  -1 -1 False <M> -1 0 . A28 -1 False 68  10.964 11.136  -6.577  1 69
+ATOM N N   . PHE A 0 29 . 29 PHE A N   15.12 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 69  7.782  9.68    -4.527  1 70
+ATOM C CA  . PHE A 0 29 . 29 PHE A CA  13.31 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 70  6.932  10.398  -3.579  1 71
+ATOM C C   . PHE A 0 29 . 29 PHE A C   20.31 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 71  7.767  10.972  -2.417  1 72
+ATOM O O   . PHE A 0 29 . 29 PHE A O   0.4   1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 72  8.778  10.343  -2.027  1 73
+ATOM C CB  . PHE A 0 29 . 29 PHE A CB  14.1  1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 73  5.824  9.47    -3.049  1 74
+ATOM C CG  . PHE A 0 29 . 29 PHE A CG  20.15 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 74  4.95   8.865   -4.114  1 75
+ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 32.13 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 75  4.667  9.578   -5.278  1 76
+ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 71.53 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 76  4.442  7.566   -3.958  1 77
+ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 71.14 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 77  3.885  8.992   -6.255  1 78
+ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 72.12 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 78  3.592  7.039   -4.888  1 79
+ATOM C CZ  . PHE A 0 29 . 29 PHE A CZ  23.22 1.0 ?  -1 -1 False <M> -1 0 . A29 -1 False 79  3.378  7.722   -6.079  1 80
+ATOM N N   . GLY A 0 30 . 30 GLY A N   42.43 1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 80  7.349  12.083  -1.909  1 81
+ATOM C CA  . GLY A 0 30 . 30 GLY A CA  61.3  1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 81  7.913  12.618  -0.669  1 82
+ATOM C C   . GLY A 0 30 . 30 GLY A C   2.4   1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 82  7.31   11.973  0.576   1 83
+ATOM O O   . GLY A 0 30 . 30 GLY A O   24.03 1.0 ?  -1 -1 False <M> -1 0 . A30 -1 False 83  6.922  12.659  1.518   1 84
+ATOM N N   . ALA A 0 31 . 31 ALA A N   21.44 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 84  7.193  10.676  0.552   1 85
+ATOM C CA  . ALA A 0 31 . 31 ALA A CA  1.32  1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 85  6.599  9.836   1.607   1 86
+ATOM C C   . ALA A 0 31 . 31 ALA A C   62.21 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 86  7.625  8.875   2.173   1 87
+ATOM O O   . ALA A 0 31 . 31 ALA A O   75.55 1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 87  8.621  8.567   1.535   1 88
+ATOM C CB  . ALA A 0 31 . 31 ALA A CB  nan   1.0 ?  -1 -1 False <M> -1 0 . A31 -1 False 88  5.408  9.085   1.038   1 89
+ATOM N N   . THR A 0 32 . 32 THR A N   21.33 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 89  7.326  8.37    3.388   1 90
+ATOM C CA  . THR A 0 32 . 32 THR A CA  63.51 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 90  8.147  7.335   4.042   1 91
+ATOM C C   . THR A 0 32 . 32 THR A C   62.45 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 91  7.39   6.006   4.009   1 92
+ATOM O O   . THR A 0 32 . 32 THR A O   31.21 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 92  6.213  5.938   4.426   1 93
+ATOM C CB  . THR A 0 32 . 32 THR A CB  33.44 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 93  8.51   7.696   5.488   1 94
+ATOM O OG1 . THR A 0 32 . 32 THR A OG1 22.3  1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 94  9.197  8.965   5.478   1 95
+ATOM C CG2 . THR A 0 32 . 32 THR A CG2 55.32 1.0 ?  -1 -1 False <M> -1 0 . A32 -1 False 95  9.436  6.671   6.122   1 96
+ATOM N N   . ALA A 0 33 . 33 ALA A N   11.12 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 96  8.117  4.988   3.534   1 97
+ATOM C CA  . ALA A 0 33 . 33 ALA A CA  62.52 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 97  7.609  3.601   3.587   1 98
+ATOM C C   . ALA A 0 33 . 33 ALA A C   55.24 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 98  8.4    2.79    4.588   1 99
+ATOM O O   . ALA A 0 33 . 33 ALA A O   50.25 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 99  9.641  2.869   4.641   1 100
+ATOM C CB  . ALA A 0 33 . 33 ALA A CB  64.45 1.0 ?  -1 -1 False <M> -1 0 . A33 -1 False 100 7.68   2.966   2.19    1 101
+ATOM N N   . THR A 0 34 . 34 THR A N   11.53 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 101 7.621  1.993   5.399   1 102
+ATOM C CA  . THR A 0 34 . 34 THR A CA  52.32 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 102 8.207  0.982   6.293   1 103
+ATOM C C   . THR A 0 34 . 34 THR A C   60.03 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 103 7.489  -0.336  6.06    1 104
+ATOM O O   . THR A 0 34 . 34 THR A O   31.21 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 104 6.283  -0.375  5.795   1 105
+ATOM C CB  . THR A 0 34 . 34 THR A CB  42.34 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 105 8.136  1.38    7.777   1 106
+ATOM O OG1 . THR A 0 34 . 34 THR A OG1 73.13 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 106 6.761  1.622   8.08    1 107
+ATOM C CG2 . THR A 0 34 . 34 THR A CG2 10.55 1.0 ?  -1 -1 False <M> -1 0 . A34 -1 False 107 8.968  2.643   8.08    1 108
+ATOM N N   . ASP A 0 35 . 35 ASP A N   64.41 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 108 8.222  -1.432  6.126   1 109
+ATOM C CA  . ASP A 0 35 . 35 ASP A CA  40.55 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 109 7.722  -2.799  5.969   1 110
+ATOM C C   . ASP A 0 35 . 35 ASP A C   2.3   1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 110 7.939  -3.634  7.239   1 111
+ATOM O O   . ASP A 0 35 . 35 ASP A O   31.23 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 111 8.894  -3.419  7.971   1 112
+ATOM C CB  . ASP A 0 35 . 35 ASP A CB  55.12 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 112 8.352  -3.487  4.729   1 113
+ATOM C CG  . ASP A 0 35 . 35 ASP A CG  13.22 1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 113 9.812  -3.692  4.871   1 114
+ATOM O OD1 . ASP A 0 35 . 35 ASP A OD1 nan   1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 114 10.573 -2.743  4.768   1 115
+ATOM O OD2 . ASP A 0 35 . 35 ASP A OD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A35 -1 False 115 10.241 -4.83   5.071   1 116
+ATOM N N   . THR A 0 36 . 36 THR A N   31.53 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 116 6.978  -4.572  7.504   1 117
+ATOM C CA  . THR A 0 36 . 36 THR A CA  1.25  1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 117 7.088  -5.608  8.544   1 118
+ATOM C C   . THR A 0 36 . 36 THR A C   35.22 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 118 6.573  -6.916  7.982   1 119
+ATOM O O   . THR A 0 36 . 36 THR A O   70.03 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 119 5.565  -6.975  7.255   1 120
+ATOM C CB  . THR A 0 36 . 36 THR A CB  14.14 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 120 6.336  -5.258  9.833   1 121
+ATOM O OG1 . THR A 0 36 . 36 THR A OG1 3.04  1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 121 4.959  -4.99   9.491   1 122
+ATOM C CG2 . THR A 0 36 . 36 THR A CG2 70.21 1.0 ?  -1 -1 False <M> -1 0 . A36 -1 False 122 6.947  -4.016  10.517  1 123
+ATOM N N   . LEU A 0 37 . 37 LEU A N   32.51 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 123 7.217  -8.009  8.344   1 124
+ATOM C CA  . LEU A 0 37 . 37 LEU A CA  54.12 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 124 6.858  -9.377  7.978   1 125
+ATOM C C   . LEU A 0 37 . 37 LEU A C   45.21 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 125 6.616  -10.182 9.247   1 126
+ATOM O O   . LEU A 0 37 . 37 LEU A O   72.31 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 126 7.498  -10.314 10.117  1 127
+ATOM C CB  . LEU A 0 37 . 37 LEU A CB  52.02 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 127 7.996  -10.011 7.128   1 128
+ATOM C CG  . LEU A 0 37 . 37 LEU A CG  22.11 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 128 7.698  -11.418 6.581   1 129
+ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 44.41 1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 129 6.612  -11.398 5.556   1 130
+ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 2.15  1.0 ?  -1 -1 False <M> -1 0 . A37 -1 False 130 8.967  -11.994 5.908   1 131
+ATOM N N   . ASP A 0 38 . 38 ASP A N   13.13 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 131 5.391  -10.755 9.296   1 132
+ATOM C CA  . ASP A 0 38 . 38 ASP A CA  5.11  1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 132 5.025  -11.746 10.356  1 133
+ATOM C C   . ASP A 0 38 . 38 ASP A C   5.43  1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 133 4.512  -13.025 9.677   1 134
+ATOM O O   . ASP A 0 38 . 38 ASP A O   54.31 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 134 3.374  -13.113 9.194   1 135
+ATOM C CB  . ASP A 0 38 . 38 ASP A CB  72.04 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 135 3.955  -11.167 11.327  1 136
+ATOM C CG  . ASP A 0 38 . 38 ASP A CG  13.01 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 136 3.648  -12.117 12.494  1 137
+ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 32.41 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 137 4.424  -13.084 12.67   1 138
+ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 11.33 1.0 ?  -1 -1 False <M> -1 0 . A38 -1 False 138 2.691  -11.85  13.188  1 139
+ATOM N N   . GLY A 0 39 . 39 GLY A N   22.44 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 139 5.423  -14.044 9.597   1 140
+ATOM C CA  . GLY A 0 39 . 39 GLY A CA  63.33 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 140 5.135  -15.279 8.864   1 141
+ATOM C C   . GLY A 0 39 . 39 GLY A C   14.11 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 141 4.909  -14.998 7.351   1 142
+ATOM O O   . GLY A 0 39 . 39 GLY A O   43.35 1.0 ?  -1 -1 False <M> -1 0 . A39 -1 False 142 5.789  -14.468 6.657   1 143
+ATOM N N   . ASP A 0 40 . 40 ASP A N   72.22 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 143 3.637  -15.289 6.869   1 144
+ATOM C CA  . ASP A 0 40 . 40 ASP A CA  24.32 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 144 3.208  -15.059 5.492   1 145
+ATOM C C   . ASP A 0 40 . 40 ASP A C   44.11 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 145 2.495  -13.711 5.308   1 146
+ATOM O O   . ASP A 0 40 . 40 ASP A O   33.53 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 146 1.992  -13.398 4.223   1 147
+ATOM C CB  . ASP A 0 40 . 40 ASP A CB  71.13 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 147 2.324  -16.225 5.028   1 148
+ATOM C CG  . ASP A 0 40 . 40 ASP A CG  30.3  1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 148 3.068  -17.539 4.921   1 149
+ATOM O OD1 . ASP A 0 40 . 40 ASP A OD1 22.21 1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 149 4.282  -17.539 4.53    1 150
+ATOM O OD2 . ASP A 0 40 . 40 ASP A OD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A40 -1 False 150 2.426  -18.574 5.167   1 151
+ATOM N N   . ASP A 0 41 . 41 ASP A N   23.02 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 151 2.429  -12.975 6.372   1 152
+ATOM C CA  . ASP A 0 41 . 41 ASP A CA  5.22  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 152 1.774  -11.656 6.355   1 153
+ATOM C C   . ASP A 0 41 . 41 ASP A C   5.12  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 153 2.829  -10.524 6.258   1 154
+ATOM O O   . ASP A 0 41 . 41 ASP A O   63.45 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 154 3.493  -10.201 7.243   1 155
+ATOM C CB  . ASP A 0 41 . 41 ASP A CB  13.3  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 155 0.886  -11.467 7.59    1 156
+ATOM C CG  . ASP A 0 41 . 41 ASP A CG  22.14 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 156 -0.013 -10.211 7.492   1 157
+ATOM O OD1 . ASP A 0 41 . 41 ASP A OD1 3.51  1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 157 -0.013 -9.567  6.429   1 158
+ATOM O OD2 . ASP A 0 41 . 41 ASP A OD2 53.02 1.0 ?  -1 -1 False <M> -1 0 . A41 -1 False 158 -0.687 -9.908  8.503   1 159
+ATOM N N   . LEU A 0 42 . 42 LEU A N   30.15 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 159 2.95   -9.865  5.063   1 160
+ATOM C CA  . LEU A 0 42 . 42 LEU A CA  30.21 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 160 3.756  -8.678  4.811   1 161
+ATOM C C   . LEU A 0 42 . 42 LEU A C   72.01 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 161 2.882  -7.419  4.967   1 162
+ATOM O O   . LEU A 0 42 . 42 LEU A O   5.4   1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 162 1.94   -7.223  4.218   1 163
+ATOM C CB  . LEU A 0 42 . 42 LEU A CB  42.4  1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 163 4.374  -8.732  3.395   1 164
+ATOM C CG  . LEU A 0 42 . 42 LEU A CG  71.44 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 164 5.114  -7.482  2.926   1 165
+ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 11.55 1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 165 6.373  -7.243  3.805   1 166
+ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 40.3  1.0 ?  -1 -1 False <M> -1 0 . A42 -1 False 166 5.563  -7.629  1.452   1 167
+ATOM N N   . GLU A 0 43 . 43 GLU A N   63.14 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 167 3.174  -6.577  5.871   1 168
+ATOM C CA  . GLU A 0 43 . 43 GLU A CA  5.25  1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 168 2.583  -5.24   6.037   1 169
+ATOM C C   . GLU A 0 43 . 43 GLU A C   14.12 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 169 3.574  -4.156  5.574   1 170
+ATOM O O   . GLU A 0 43 . 43 GLU A O   75.2  1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 170 4.722  -4.107  6.06    1 171
+ATOM C CB  . GLU A 0 43 . 43 GLU A CB  64.21 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 171 2.161  -4.975  7.502   1 172
+ATOM C CG  . GLU A 0 43 . 43 GLU A CG  23.3  1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 172 1.455  -3.618  7.698   1 173
+ATOM C CD  . GLU A 0 43 . 43 GLU A CD  30.01 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 173 1.069  -3.345  9.143   1 174
+ATOM O OE1 . GLU A 0 43 . 43 GLU A OE1 53.21 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 174 0.21   -4.092  9.729   1 175
+ATOM O OE2 . GLU A 0 43 . 43 GLU A OE2 12.35 1.0 ?  -1 -1 False <M> -1 0 . A43 -1 False 175 1.645  -2.368  9.748   1 176
+ATOM N N   . ILE A 0 44 . 44 ILE A N   74.41 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 176 3.118  -3.238  4.687   1 177
+ATOM C CA  . ILE A 0 44 . 44 ILE A CA  64.25 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 177 3.826  -2.047  4.252   1 178
+ATOM C C   . ILE A 0 44 . 44 ILE A C   63.33 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 178 2.986  -0.831  4.682   1 179
+ATOM O O   . ILE A 0 44 . 44 ILE A O   41.54 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 179 1.814  -0.689  4.286   1 180
+ATOM C CB  . ILE A 0 44 . 44 ILE A CB  41.15 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 180 4.084  -2.058  2.719   1 181
+ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 32.13 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 181 4.886  -3.307  2.328   1 182
+ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 72.33 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 182 4.827  -0.768  2.309   1 183
+ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 63.44 1.0 ?  -1 -1 False <M> -1 0 . A44 -1 False 183 5.047  -3.463  0.795   1 184
+ATOM N N   . ARG A 0 45 . 45 ARG A N   41.23 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 184 3.595  0.027   5.427   1 185
+ATOM C CA  . ARG A 0 45 . 45 ARG A CA  55.03 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 185 2.997  1.267   5.886   1 186
+ATOM C C   . ARG A 0 45 . 45 ARG A C   44.2  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 186 3.681  2.449   5.207   1 187
+ATOM O O   . ARG A 0 45 . 45 ARG A O   62.02 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 187 4.921  2.625   5.351   1 188
+ATOM C CB  . ARG A 0 45 . 45 ARG A CB  41.1  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 188 3.078  1.398   7.409   1 189
+ATOM C CG  . ARG A 0 45 . 45 ARG A CG  32.21 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 189 2.389  2.654   7.917   1 190
+ATOM C CD  . ARG A 0 45 . 45 ARG A CD  54.44 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 190 2.448  2.722   9.421   1 191
+ATOM N NE  . ARG A 0 45 . 45 ARG A NE  41.4  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 191 1.776  1.569   10.104  1 192
+ATOM C CZ  . ARG A 0 45 . 45 ARG A CZ  14.33 1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 192 1.308  1.531   11.315  1 193
+ATOM N NH1 . ARG A 0 45 . 45 ARG A NH1 2.35  1.0 ?  -1 -1 False <M> -1 0 . A45 -1 False 193 0.692  0.442   11.784  1 194
+ATOM N NH2 . ARG A 0 45 . 45 ARG A NH2 53.02 1.0 +1 -1 -1 False <M> -1 0 . A45 -1 False 194 1.464  2.576   12.097  1 195
+ATOM N N   . ILE A 0 46 . 46 ILE A N   73.34 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 195 2.869  3.341   4.543   1 196
+ATOM C CA  . ILE A 0 46 . 46 ILE A CA  5.32  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 196 3.34   4.517   3.84    1 197
+ATOM C C   . ILE A 0 46 . 46 ILE A C   34.13 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 197 2.696  5.753   4.494   1 198
+ATOM O O   . ILE A 0 46 . 46 ILE A O   13.2  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 198 1.456  5.855   4.553   1 199
+ATOM C CB  . ILE A 0 46 . 46 ILE A CB  11.13 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 199 3.031  4.436   2.326   1 200
+ATOM C CG1 . ILE A 0 46 . 46 ILE A CG1 53.35 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 200 3.591  3.14    1.75    1 201
+ATOM C CG2 . ILE A 0 46 . 46 ILE A CG2 21.12 1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 201 3.603  5.66    1.604   1 202
+ATOM C CD1 . ILE A 0 46 . 46 ILE A CD1 73.2  1.0 ?  -1 -1 False <M> -1 0 . A46 -1 False 202 3.227  2.896   0.285   1 203
+ATOM N N   . THR A 0 47 . 47 THR A N   3.35  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 203 3.523  6.664   4.937   1 204
+ATOM C CA  . THR A 0 47 . 47 THR A CA  40.34 1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 204 3.095  7.88    5.606   1 205
+ATOM C C   . THR A 0 47 . 47 THR A C   2.24  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 205 3.489  9.11    4.795   1 206
+ATOM O O   . THR A 0 47 . 47 THR A O   24.0  1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 206 4.512  9.091   4.102   1 207
+ATOM C CB  . THR A 0 47 . 47 THR A CB  44.01 1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 207 3.652  7.993   7.031   1 208
+ATOM O OG1 . THR A 0 47 . 47 THR A OG1 43.14 1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 208 5.049  7.93    6.983   1 209
+ATOM C CG2 . THR A 0 47 . 47 THR A CG2 1.2   1.0 ?  -1 -1 False <M> -1 0 . A47 -1 False 209 3.134  6.874   7.901   1 210
+ATOM N N   . GLY A 0 48 . 48 GLY A N   10.31 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 210 2.716  10.119  4.923   1 211
+ATOM C CA  . GLY A 0 48 . 48 GLY A CA  72.24 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 211 2.978  11.369  4.22    1 212
+ATOM C C   . GLY A 0 48 . 48 GLY A C   72.41 1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 212 2.555  11.364  2.765   1 213
+ATOM O O   . GLY A 0 48 . 48 GLY A O   55.0  1.0 ?  -1 -1 False <M> -1 0 . A48 -1 False 213 3.024  12.174  1.954   1 214
+ATOM N N   . VAL A 0 49 . 49 VAL A N   21.23 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 214 1.621  10.566  2.393   1 215
+ATOM C CA  . VAL A 0 49 . 49 VAL A CA  15.53 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 215 1.12   10.489  1.026   1 216
+ATOM C C   . VAL A 0 49 . 49 VAL A C   11.33 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 216 -0.027 11.49   0.766   1 217
+ATOM O O   . VAL A 0 49 . 49 VAL A O   60.23 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 217 -0.901 11.666  1.636   1 218
+ATOM C CB  . VAL A 0 49 . 49 VAL A CB  32.3  1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 218 0.729  9.054   0.616   1 219
+ATOM C CG1 . VAL A 0 49 . 49 VAL A CG1 74.54 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 219 1.945  8.097   0.623   1 220
+ATOM C CG2 . VAL A 0 49 . 49 VAL A CG2 13.52 1.0 ?  -1 -1 False <M> -1 0 . A49 -1 False 220 -0.384 8.487   1.548   1 221
+ATOM N N   . GLU A 0 50 . 50 GLU A N   21.25 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 221 -0.078 12.012  -0.415  1 222
+ATOM C CA  . GLU A 0 50 . 50 GLU A CA  63.22 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 222 -1.162 12.856  -0.899  1 223
+ATOM C C   . GLU A 0 50 . 50 GLU A C   4.02  1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 223 -2.261 12.007  -1.543  1 224
+ATOM O O   . GLU A 0 50 . 50 GLU A O   51.33 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 224 -2.007 10.893  -2.017  1 225
+ATOM C CB  . GLU A 0 50 . 50 GLU A CB  41.0  1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 225 -0.62  13.901  -1.9    1 226
+ATOM C CG  . GLU A 0 50 . 50 GLU A CG  12.1  1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 226 0.303  14.917  -1.299  1 227
+ATOM C CD  . GLU A 0 50 . 50 GLU A CD  73.14 1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 227 0.811  15.962  -2.334  1 228
+ATOM O OE1 . GLU A 0 50 . 50 GLU A OE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 228 0.073  16.372  -3.194  1 229
+ATOM O OE2 . GLU A 0 50 . 50 GLU A OE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A50 -1 False 229 1.983  16.411  -2.237  1 230
+ATOM N N   . GLU A 0 51 . 51 GLU A N   3.43  1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 230 -3.462 12.627  -1.732  1 231
+ATOM C CA  . GLU A 0 51 . 51 GLU A CA  40.15 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 231 -4.605 11.914  -2.254  1 232
+ATOM C C   . GLU A 0 51 . 51 GLU A C   53.45 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 232 -4.362 11.311  -3.641  1 233
+ATOM O O   . GLU A 0 51 . 51 GLU A O   44.05 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 233 -4.788 10.215  -3.914  1 234
+ATOM C CB  . GLU A 0 51 . 51 GLU A CB  35.23 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 234 -5.796 12.876  -2.285  1 235
+ATOM C CG  . GLU A 0 51 . 51 GLU A CG  64.23 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 235 -7.085 12.208  -2.686  1 236
+ATOM C CD  . GLU A 0 51 . 51 GLU A CD  31.3  1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 236 -8.257 13.203  -2.909  1 237
+ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 33.05 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 237 -8.257 14.238  -2.195  1 238
+ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 13.41 1.0 ?  -1 -1 False <M> -1 0 . A51 -1 False 238 -9.116 12.944  -3.807  1 239
+ATOM N N   . TYR A 0 52 . 52 TYR A N   71.23 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 239 -3.688 12.045  -4.497  1 240
+ATOM C CA  . TYR A 0 52 . 52 TYR A CA  72.51 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 240 -3.379 11.516  -5.816  1 241
+ATOM C C   . TYR A 0 52 . 52 TYR A C   35.43 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 241 -2.393 10.344  -5.756  1 242
+ATOM O O   . TYR A 0 52 . 52 TYR A O   74.42 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 242 -2.53  9.358   -6.465  1 243
+ATOM C CB  . TYR A 0 52 . 52 TYR A CB  64.43 1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 243 -2.862 12.644  -6.758  1 244
+ATOM C CG  . TYR A 0 52 . 52 TYR A CG  5.31  1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 244 -1.407 13.02   -6.499  1 245
+ATOM C CD1 . TYR A 0 52 . 52 TYR A CD1 nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 245 -1.045 14.035  -5.652  1 246
+ATOM C CD2 . TYR A 0 52 . 52 TYR A CD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 246 -0.372 12.326  -7.154  1 247
+ATOM C CE1 . TYR A 0 52 . 52 TYR A CE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 247 0.273  14.348  -5.396  1 248
+ATOM C CE2 . TYR A 0 52 . 52 TYR A CE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 248 0.976  12.624  -6.895  1 249
+ATOM C CZ  . TYR A 0 52 . 52 TYR A CZ  nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 249 1.269  13.596  -5.991  1 250
+ATOM O OH  . TYR A 0 52 . 52 TYR A OH  nan   1.0 ?  -1 -1 False <M> -1 0 . A52 -1 False 250 2.636  13.879  -5.745  1 251
+ATOM N N   . GLN A 0 53 . 53 GLN A N   51.43 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 251 -1.467 10.355  -4.85   1 252
+ATOM C CA  . GLN A 0 53 . 53 GLN A CA  2.42  1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 252 -0.495 9.281   -4.619  1 253
+ATOM C C   . GLN A 0 53 . 53 GLN A C   53.14 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 253 -1.169 8.011   -4.09   1 254
+ATOM O O   . GLN A 0 53 . 53 GLN A O   63.54 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 254 -0.861 6.898   -4.545  1 255
+ATOM C CB  . GLN A 0 53 . 53 GLN A CB  55.32 1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 255 0.579  9.747   -3.623  1 256
+ATOM C CG  . GLN A 0 53 . 53 GLN A CG  nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 256 1.39   10.931  -4.148  1 257
+ATOM C CD  . GLN A 0 53 . 53 GLN A CD  nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 257 2.357  11.478  -3.125  1 258
+ATOM O OE1 . GLN A 0 53 . 53 GLN A OE1 nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 258 2.239  11.253  -1.904  1 259
+ATOM N NE2 . GLN A 0 53 . 53 GLN A NE2 nan   1.0 ?  -1 -1 False <M> -1 0 . A53 -1 False 259 3.372  12.21   -3.54   1 260
+ATOM N N   . VAL A 0 54 . 54 VAL A N   11.33 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 260 -2.143 8.178   -3.179  1 261
+ATOM C CA  . VAL A 0 54 . 54 VAL A CA  45.33 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 261 -2.944 7.05    -2.662  1 262
+ATOM C C   . VAL A 0 54 . 54 VAL A C   51.31 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 262 -3.715 6.371   -3.799  1 263
+ATOM O O   . VAL A 0 54 . 54 VAL A O   71.43 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 263 -3.705 5.145   -3.912  1 264
+ATOM C CB  . VAL A 0 54 . 54 VAL A CB  42.32 1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 264 -3.886 7.501   -1.544  1 265
+ATOM C CG1 . VAL A 0 54 . 54 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 265 -3.106 7.987   -0.337  1 266
+ATOM C CG2 . VAL A 0 54 . 54 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A54 -1 False 266 -4.819 6.366   -1.109  1 267
+ATOM N N   . LYS A 0 55 . 55 LYS A N   31.44 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 267 -4.308 7.127   -4.72   1 268
+ATOM C CA  . LYS A 0 55 . 55 LYS A CA  60.35 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 268 -5.02  6.561   -5.873  1 269
+ATOM C C   . LYS A 0 55 . 55 LYS A C   71.42 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 269 -4.093 5.765   -6.791  1 270
+ATOM O O   . LYS A 0 55 . 55 LYS A O   41.42 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 270 -4.456 4.676   -7.269  1 271
+ATOM C CB  . LYS A 0 55 . 55 LYS A CB  43.34 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 271 -5.689 7.684   -6.678  1 272
+ATOM C CG  . LYS A 0 55 . 55 LYS A CG  30.13 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 272 -6.934 8.289   -6.012  1 273
+ATOM C CD  . LYS A 0 55 . 55 LYS A CD  40.14 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 273 -7.442 9.549   -6.742  1 274
+ATOM C CE  . LYS A 0 55 . 55 LYS A CE  12.23 1.0 ?  -1 -1 False <M> -1 0 . A55 -1 False 274 -8.595 10.194  -6.005  1 275
+ATOM N NZ  . LYS A 0 55 . 55 LYS A NZ  42.42 1.0 +1 -1 -1 False <M> -1 0 . A55 -1 False 275 -8.829 11.561  -6.437  1 276
+ATOM N N   . GLU A 0 56 . 56 GLU A N   42.21 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 276 -2.94  6.227   -7.009  1 277
+ATOM C CA  . GLU A 0 56 . 56 GLU A CA  42.03 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 277 -1.92  5.539   -7.819  1 278
+ATOM C C   . GLU A 0 56 . 56 GLU A C   23.13 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 278 -1.451 4.25    -7.141  1 279
+ATOM O O   . GLU A 0 56 . 56 GLU A O   2.13  1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 279 -1.512 3.166   -7.728  1 280
+ATOM C CB  . GLU A 0 56 . 56 GLU A CB  52.33 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 280 -0.728 6.486   -8.085  1 281
+ATOM C CG  . GLU A 0 56 . 56 GLU A CG  31.24 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 281 0.317  5.91    -9.04   1 282
+ATOM C CD  . GLU A 0 56 . 56 GLU A CD  75.33 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 282 1.42   6.925   -9.421  1 283
+ATOM O OE1 . GLU A 0 56 . 56 GLU A OE1 60.04 1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 283 1.362  8.117   -8.933  1 284
+ATOM O OE2 . GLU A 0 56 . 56 GLU A OE2 65.2  1.0 ?  -1 -1 False <M> -1 0 . A56 -1 False 284 2.358  6.525   -10.143 1 285
+ATOM N N   . LEU A 0 57 . 57 LEU A N   70.34 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 285 -1.169 4.332   -5.869  1 286
+ATOM C CA  . LEU A 0 57 . 57 LEU A CA  20.22 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 286 -0.775 3.175   -5.059  1 287
+ATOM C C   . LEU A 0 57 . 57 LEU A C   20.22 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 287 -1.855 2.091   -5.027  1 288
+ATOM O O   . LEU A 0 57 . 57 LEU A O   13.12 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 288 -1.542 0.89    -5.151  1 289
+ATOM C CB  . LEU A 0 57 . 57 LEU A CB  64.33 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 289 -0.436 3.634   -3.633  1 290
+ATOM C CG  . LEU A 0 57 . 57 LEU A CG  71.41 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 290 0.875  4.386   -3.467  1 291
+ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 63.45 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 291 0.973  5.021   -2.07   1 292
+ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 42.42 1.0 ?  -1 -1 False <M> -1 0 . A57 -1 False 292 2.057  3.4     -3.613  1 293
+ATOM N N   . VAL A 0 58 . 58 VAL A N   45.14 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 293 -3.134 2.453   -4.966  1 294
+ATOM C CA  . VAL A 0 58 . 58 VAL A CA  52.34 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 294 -4.228 1.476   -4.99   1 295
+ATOM C C   . VAL A 0 58 . 58 VAL A C   73.44 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 295 -4.235 0.68    -6.308  1 296
+ATOM O O   . VAL A 0 58 . 58 VAL A O   32.03 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 296 -4.271 -0.555  -6.308  1 297
+ATOM C CB  . VAL A 0 58 . 58 VAL A CB  14.25 1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 297 -5.585 2.179   -4.765  1 298
+ATOM C CG1 . VAL A 0 58 . 58 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 298 -5.712 2.624   -3.3    1 299
+ATOM C CG2 . VAL A 0 58 . 58 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A58 -1 False 299 -6.748 1.252   -5.106  1 300
+ATOM N N   . VAL A 0 59 . 59 VAL A N   44.02 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 300 -4.097 1.373   -7.413  1 301
+ATOM C CA  . VAL A 0 59 . 59 VAL A CA  65.23 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 301 -4.034 0.733   -8.731  1 302
+ATOM C C   . VAL A 0 59 . 59 VAL A C   61.15 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 302 -2.847 -0.204  -8.836  1 303
+ATOM O O   . VAL A 0 59 . 59 VAL A O   61.2  1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 303 -2.984 -1.357  -9.295  1 304
+ATOM C CB  . VAL A 0 59 . 59 VAL A CB  32.32 1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 304 -3.999 1.803   -9.844  1 305
+ATOM C CG1 . VAL A 0 59 . 59 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 305 -5.332 2.54    -9.918  1 306
+ATOM C CG2 . VAL A 0 59 . 59 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A59 -1 False 306 -3.739 1.173   -11.182 1 307
+ATOM N N   . GLU A 0 60 . 60 GLU A N   41.04 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 307 -1.697 0.206   -8.375  1 308
+ATOM C CA  . GLU A 0 60 . 60 GLU A CA  33.4  1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 308 -0.477 -0.629  -8.377  1 309
+ATOM C C   . GLU A 0 60 . 60 GLU A C   53.34 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 309 -0.626 -1.859  -7.488  1 310
+ATOM O O   . GLU A 0 60 . 60 GLU A O   14.14 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 310 -0.263 -2.972  -7.889  1 311
+ATOM C CB  . GLU A 0 60 . 60 GLU A CB  65.21 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 311 0.729  0.216   -7.96   1 312
+ATOM C CG  . GLU A 0 60 . 60 GLU A CG  10.23 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 312 1.144  1.276   -8.956  1 313
+ATOM C CD  . GLU A 0 60 . 60 GLU A CD  1.11  1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 313 1.535  0.68    -10.33  1 314
+ATOM O OE1 . GLU A 0 60 . 60 GLU A OE1 31.2  1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 314 2.355  -0.275  -10.32  1 315
+ATOM O OE2 . GLU A 0 60 . 60 GLU A OE2 53.01 1.0 ?  -1 -1 False <M> -1 0 . A60 -1 False 315 0.978  1.129   -11.365 1 316
+ATOM N N   . VAL A 0 61 . 61 VAL A N   10.32 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 316 -1.209 -1.743  -6.254  1 317
+ATOM C CA  . VAL A 0 61 . 61 VAL A CA  72.3  1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 317 -1.482 -2.862  -5.341  1 318
+ATOM C C   . VAL A 0 61 . 61 VAL A C   41.42 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 318 -2.439 -3.867  -5.976  1 319
+ATOM O O   . VAL A 0 61 . 61 VAL A O   33.51 1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 319 -2.195 -5.088  -5.939  1 320
+ATOM C CB  . VAL A 0 61 . 61 VAL A CB  30.0  1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 320 -2.017 -2.342  -4.003  1 321
+ATOM C CG1 . VAL A 0 61 . 61 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 321 -0.93  -1.612  -3.232  1 322
+ATOM C CG2 . VAL A 0 61 . 61 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A61 -1 False 322 -2.552 -3.477  -3.144  1 323
+ATOM N N   . GLU A 0 62 . 62 GLU A N   4.12  1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 323 -3.537 -3.416  -6.645  1 324
+ATOM C CA  . GLU A 0 62 . 62 GLU A CA  33.23 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 324 -4.455 -4.29   -7.338  1 325
+ATOM C C   . GLU A 0 62 . 62 GLU A C   1.24  1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 325 -3.776 -5.037  -8.505  1 326
+ATOM O O   . GLU A 0 62 . 62 GLU A O   32.32 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 326 -3.979 -6.253  -8.686  1 327
+ATOM C CB  . GLU A 0 62 . 62 GLU A CB  15.01 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 327 -5.627 -3.465  -7.863  1 328
+ATOM C CG  . GLU A 0 62 . 62 GLU A CG  52.35 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 328 -6.603 -3.001  -6.767  1 329
+ATOM C CD  . GLU A 0 62 . 62 GLU A CD  34.04 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 329 -7.736 -2.112  -7.304  1 330
+ATOM O OE1 . GLU A 0 62 . 62 GLU A OE1 13.23 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 330 -7.619 -1.653  -8.432  1 331
+ATOM O OE2 . GLU A 0 62 . 62 GLU A OE2 44.54 1.0 ?  -1 -1 False <M> -1 0 . A62 -1 False 331 -8.713 -1.878  -6.567  1 332
+ATOM N N   . ARG A 0 63 . 63 ARG A N   4.41  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 332 -2.939 -4.347  -9.254  1 333
+ATOM C CA  . ARG A 0 63 . 63 ARG A CA  2.54  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 333 -2.172 -4.935  -10.347 1 334
+ATOM C C   . ARG A 0 63 . 63 ARG A C   23.41 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 334 -1.201 -6.005  -9.864  1 335
+ATOM O O   . ARG A 0 63 . 63 ARG A O   2.13  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 335 -1.22  -7.113  -10.386 1 336
+ATOM C CB  . ARG A 0 63 . 63 ARG A CB  12.44 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 336 -1.43  -3.841  -11.143 1 337
+ATOM C CG  . ARG A 0 63 . 63 ARG A CG  32.2  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 337 -0.659 -4.381  -12.369 1 338
+ATOM C CD  . ARG A 0 63 . 63 ARG A CD  5.32  1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 338 -1.611 -5.001  -13.375 1 339
+ATOM N NE  . ARG A 0 63 . 63 ARG A NE  71.53 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 339 -0.883 -5.853  -14.371 1 340
+ATOM C CZ  . ARG A 0 63 . 63 ARG A CZ  14.02 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 340 -1.377 -6.312  -15.465 1 341
+ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 72.33 1.0 ?  -1 -1 False <M> -1 0 . A63 -1 False 341 -0.669 -7.123  -16.246 1 342
+ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 35.2  1.0 +1 -1 -1 False <M> -1 0 . A63 -1 False 342 -2.609 -5.97   -15.816 1 343
+ATOM N N   . ILE A 0 64 . 64 ILE A N   4.31  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 343 -0.429 -5.701  -8.817  1 344
+ATOM C CA  . ILE A 0 64 . 64 ILE A CA  2.33  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 344 0.494  -6.658  -8.202  1 345
+ATOM C C   . ILE A 0 64 . 64 ILE A C   3.42  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 345 -0.278 -7.903  -7.711  1 346
+ATOM O O   . ILE A 0 64 . 64 ILE A O   11.24 1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 346 0.14   -9.031  -8.01   1 347
+ATOM C CB  . ILE A 0 64 . 64 ILE A CB  20.54 1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 347 1.28   -5.974  -7.06   1 348
+ATOM C CG1 . ILE A 0 64 . 64 ILE A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 348 2.291  -4.968  -7.636  1 349
+ATOM C CG2 . ILE A 0 64 . 64 ILE A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 349 1.998  -7.014  -6.239  1 350
+ATOM C CD1 . ILE A 0 64 . 64 ILE A CD1 4.52  1.0 ?  -1 -1 False <M> -1 0 . A64 -1 False 350 2.847  -4.002  -6.61   1 351
+ATOM N N   . ALA A 0 65 . 65 ALA A N   22.02 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 351 -1.423 -7.762  -7.026  1 352
+ATOM C CA  . ALA A 0 65 . 65 ALA A CA  42.2  1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 352 -2.229 -8.881  -6.54   1 353
+ATOM C C   . ALA A 0 65 . 65 ALA A C   22.03 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 353 -2.705 -9.755  -7.688  1 354
+ATOM O O   . ALA A 0 65 . 65 ALA A O   30.4  1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 354 -2.636 -10.98  -7.609  1 355
+ATOM C CB  . ALA A 0 65 . 65 ALA A CB  44.44 1.0 ?  -1 -1 False <M> -1 0 . A65 -1 False 355 -3.391 -8.358  -5.734  1 356
+ATOM N N   . ALA A 0 66 . 66 ALA A N   64.34 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 356 -3.131 -9.14   -8.781  1 357
+ATOM C CA  . ALA A 0 66 . 66 ALA A CA  60.33 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 357 -3.563 -9.877  -9.972  1 358
+ATOM C C   . ALA A 0 66 . 66 ALA A C   44.21 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 358 -2.411 -10.58  -10.695 1 359
+ATOM O O   . ALA A 0 66 . 66 ALA A O   54.15 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 359 -2.528 -11.742 -11.051 1 360
+ATOM C CB  . ALA A 0 66 . 66 ALA A CB  34.21 1.0 ?  -1 -1 False <M> -1 0 . A66 -1 False 360 -4.257 -8.906  -10.914 1 361
+ATOM N N   . ASP A 0 67 . 67 ASP A N   12.42 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 361 -1.275 -9.946  -10.84  1 362
+ATOM C CA  . ASP A 0 67 . 67 ASP A CA  51.44 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 362 -0.113 -10.488 -11.563 1 363
+ATOM C C   . ASP A 0 67 . 67 ASP A C   65.43 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 363 0.527  -11.694 -10.855 1 364
+ATOM O O   . ASP A 0 67 . 67 ASP A O   11.44 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 364 0.976  -12.646 -11.487 1 365
+ATOM C CB  . ASP A 0 67 . 67 ASP A CB  35.22 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 365 0.912  -9.38   -11.775 1 366
+ATOM C CG  . ASP A 0 67 . 67 ASP A CG  41.11 1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 366 0.512  -8.398  -12.891 1 367
+ATOM O OD1 . ASP A 0 67 . 67 ASP A OD1 nan   1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 367 -0.357 -8.759  -13.701 1 368
+ATOM O OD2 . ASP A 0 67 . 67 ASP A OD2 nan   1.0 ?  -1 -1 False <M> -1 0 . A67 -1 False 368 1.176  -7.343  -13.037 1 369
+ATOM N N   . PHE A 0 68 . 68 PHE A N   3.33  1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 369 0.494  -11.656 -9.52   1 370
+ATOM C CA  . PHE A 0 68 . 68 PHE A CA  40.02 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 370 1.102  -12.721 -8.695  1 371
+ATOM C C   . PHE A 0 68 . 68 PHE A C   42.13 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 371 0.072  -13.702 -8.099  1 372
+ATOM O O   . PHE A 0 68 . 68 PHE A O   4.35  1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 372 0.438  -14.703 -7.459  1 373
+ATOM C CB  . PHE A 0 68 . 68 PHE A CB  74.25 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 373 1.986  -12.101 -7.576  1 374
+ATOM C CG  . PHE A 0 68 . 68 PHE A CG  51.15 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 374 3.221  -11.402 -8.109  1 375
+ATOM C CD1 . PHE A 0 68 . 68 PHE A CD1 22.05 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 375 4.383  -12.154 -8.386  1 376
+ATOM C CD2 . PHE A 0 68 . 68 PHE A CD2 44.23 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 376 3.231  -10.045 -8.336  1 377
+ATOM C CE1 . PHE A 0 68 . 68 PHE A CE1 24.23 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 377 5.516  -11.539 -8.889  1 378
+ATOM C CE2 . PHE A 0 68 . 68 PHE A CE2 24.13 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 378 4.364  -9.42   -8.833  1 379
+ATOM C CZ  . PHE A 0 68 . 68 PHE A CZ  12.24 1.0 ?  -1 -1 False <M> -1 0 . A68 -1 False 379 5.516  -10.182 -9.149  1 380
+ATOM N N   . ASN A 0 69 . 69 ASN A N   14.0  1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 380 -1.231 -13.531 -8.377  1 381
+ATOM C CA  . ASN A 0 69 . 69 ASN A CA  45.02 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 381 -2.334 -14.322 -7.787  1 382
+ATOM C C   . ASN A 0 69 . 69 ASN A C   14.14 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 382 -2.242 -14.424 -6.253  1 383
+ATOM O O   . ASN A 0 69 . 69 ASN A O   15.35 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 383 -2.445 -15.494 -5.667  1 384
+ATOM C CB  . ASN A 0 69 . 69 ASN A CB  0.14  1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 384 -2.433 -15.718 -8.417  1 385
+ATOM C CG  . ASN A 0 69 . 69 ASN A CG  71.55 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 385 -3.741 -16.421 -8.058  1 386
+ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 35.42 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 386 -4.815 -15.933 -8.224  1 387
+ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 62.03 1.0 ?  -1 -1 False <M> -1 0 . A69 -1 False 387 -3.58  -17.662 -7.589  1 388
+ATOM N N   . ILE A 0 70 . 70 ILE A N   51.44 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 388 -1.98  -13.291 -5.667  1 389
+ATOM C CA  . ILE A 0 70 . 70 ILE A CA  65.15 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 389 -1.909 -13.154 -4.192  1 390
+ATOM C C   . ILE A 0 70 . 70 ILE A C   31.23 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 390 -3.076 -12.28  -3.679  1 391
+ATOM O O   . ILE A 0 70 . 70 ILE A O   52.42 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 391 -3.608 -11.435 -4.412  1 392
+ATOM C CB  . ILE A 0 70 . 70 ILE A CB  43.11 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 392 -0.551 -12.605 -3.73   1 393
+ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 61.24 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 393 -0.287 -11.172 -4.308  1 394
+ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 30.34 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 394 0.562  -13.598 -4.061  1 395
+ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 51.11 1.0 ?  -1 -1 False <M> -1 0 . A70 -1 False 395 0.982  -10.498 -3.799  1 396
+ATOM N N   . THR A 0 71 . 71 THR A N   22.03 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 396 -3.444 -12.452 -2.424  1 397
+ATOM C CA  . THR A 0 71 . 71 THR A CA  31.14 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 397 -4.41  -11.608 -1.745  1 398
+ATOM C C   . THR A 0 71 . 71 THR A C   45.13 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 398 -3.717 -10.338 -1.255  1 399
+ATOM O O   . THR A 0 71 . 71 THR A O   64.41 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 399 -2.74  -10.411 -0.51   1 400
+ATOM C CB  . THR A 0 71 . 71 THR A CB  75.41 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 400 -5.089 -12.335 -0.583  1 401
+ATOM O OG1 . THR A 0 71 . 71 THR A OG1 20.14 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 401 -5.748 -13.502 -1.067  1 402
+ATOM C CG2 . THR A 0 71 . 71 THR A CG2 23.21 1.0 ?  -1 -1 False <M> -1 0 . A71 -1 False 402 -6.139 -11.471 0.071   1 403
+ATOM N N   . ALA A 0 72 . 72 ALA A N   71.31 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 403 -4.273 -9.222  -1.598  1 404
+ATOM C CA  . ALA A 0 72 . 72 ALA A CA  21.44 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 404 -3.819 -7.914  -1.112  1 405
+ATOM C C   . ALA A 0 72 . 72 ALA A C   31.25 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 405 -4.991 -7.123  -0.504  1 406
+ATOM O O   . ALA A 0 72 . 72 ALA A O   73.2  1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 406 -6.104 -7.132  -1.034  1 407
+ATOM C CB  . ALA A 0 72 . 72 ALA A CB  14.11 1.0 ?  -1 -1 False <M> -1 0 . A72 -1 False 407 -3.155 -7.127  -2.254  1 408
+ATOM N N   . THR A 0 73 . 73 THR A N   12.25 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 408 -4.779 -6.464  0.602   1 409
+ATOM C CA  . THR A 0 73 . 73 THR A CA  43.31 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 409 -5.712 -5.566  1.247   1 410
+ATOM C C   . THR A 0 73 . 73 THR A C   42.41 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 410 -5.019 -4.257  1.581   1 411
+ATOM O O   . THR A 0 73 . 73 THR A O   10.03 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 411 -3.817 -4.238  1.862   1 412
+ATOM C CB  . THR A 0 73 . 73 THR A CB  12.11 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 412 -6.332 -6.162  2.497   1 413
+ATOM O OG1 . THR A 0 73 . 73 THR A OG1 43.11 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 413 -5.321 -6.494  3.434   1 414
+ATOM C CG2 . THR A 0 73 . 73 THR A CG2 44.12 1.0 ?  -1 -1 False <M> -1 0 . A73 -1 False 414 -7.118 -7.412  2.179   1 415
+ATOM N N   . TYR A 0 74 . 74 TYR A N   14.22 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 415 -5.798 -3.118  1.595   1 416
+ATOM C CA  . TYR A 0 74 . 74 TYR A CA  2.41  1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 416 -5.275 -1.819  1.983   1 417
+ATOM C C   . TYR A 0 74 . 74 TYR A C   31.32 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 417 -6.271 -1.058  2.871   1 418
+ATOM O O   . TYR A 0 74 . 74 TYR A O   24.33 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 418 -7.492 -1.219  2.759   1 419
+ATOM C CB  . TYR A 0 74 . 74 TYR A CB  71.53 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 419 -4.926 -0.98   0.752   1 420
+ATOM C CG  . TYR A 0 74 . 74 TYR A CG  21.1  1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 420 -6.081 -0.745  -0.195  1 421
+ATOM C CD1 . TYR A 0 74 . 74 TYR A CD1 13.34 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 421 -6.281 -1.613  -1.298  1 422
+ATOM C CD2 . TYR A 0 74 . 74 TYR A CD2 21.43 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 422 -6.955 0.319   0.0     1 423
+ATOM C CE1 . TYR A 0 74 . 74 TYR A CE1 72.12 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 423 -7.346 -1.397  -2.138  1 424
+ATOM C CE2 . TYR A 0 74 . 74 TYR A CE2 62.24 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 424 -8.01  0.515   -0.869  1 425
+ATOM C CZ  . TYR A 0 74 . 74 TYR A CZ  75.44 1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 425 -8.244 -0.335  -1.884  1 426
+ATOM O OH  . TYR A 0 74 . 74 TYR A OH  4.32  1.0 ?  -1 -1 False <M> -1 0 . A74 -1 False 426 -9.299 -0.11   -2.724  1 427
+ATOM N N   . THR A 0 75 . 75 THR A N   74.53 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 427 -5.709 -0.26   3.728   1 428
+ATOM C CA  . THR A 0 75 . 75 THR A CA  61.31 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 428 -6.441 0.683   4.582   1 429
+ATOM C C   . THR A 0 75 . 75 THR A C   42.52 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 429 -5.845 2.089   4.422   1 430
+ATOM O O   . THR A 0 75 . 75 THR A O   23.22 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 430 -4.634 2.255   4.499   1 431
+ATOM C CB  . THR A 0 75 . 75 THR A CB  60.05 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 431 -6.384 0.246   6.057   1 432
+ATOM O OG1 . THR A 0 75 . 75 THR A OG1 54.01 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 432 -6.976 -1.036  6.174   1 433
+ATOM C CG2 . THR A 0 75 . 75 THR A CG2 40.25 1.0 ?  -1 -1 False <M> -1 0 . A75 -1 False 433 -7.193 1.193   6.926   1 434
+ATOM N N   . ILE A 0 76 . 76 ILE A N   44.14 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 434 -6.7   3.117   4.265   1 435
+ATOM C CA  . ILE A 0 76 . 76 ILE A CA  43.11 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 435 -6.327 4.503   4.166   1 436
+ATOM C C   . ILE A 0 76 . 76 ILE A C   4.14  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 436 -6.737 5.207   5.455   1 437
+ATOM O O   . ILE A 0 76 . 76 ILE A O   35.03 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 437 -7.938 5.246   5.797   1 438
+ATOM C CB  . ILE A 0 76 . 76 ILE A CB  23.03 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 438 -6.971 5.163   2.931   1 439
+ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 24.4  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 439 -6.585 4.399   1.666   1 440
+ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 10.3  1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 440 -6.544 6.623   2.838   1 441
+ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 40.22 1.0 ?  -1 -1 False <M> -1 0 . A76 -1 False 441 -7.298 4.823   0.397   1 442
+ATOM N N   . GLY A 0 77 . 77 GLY A N   44.01 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 442 -5.805 5.757   6.173   1 443
+ATOM C CA  . GLY A 0 77 . 77 GLY A CA  12.33 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 443 -6.042 6.636   7.311   1 444
+ATOM C C   . GLY A 0 77 . 77 GLY A C   61.12 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 444 -6.016 8.11    6.845   1 445
+ATOM O O   . GLY A 0 77 . 77 GLY A O   31.51 1.0 ?  -1 -1 False <M> -1 0 . A77 -1 False 445 -5.061 8.55    6.193   1 446
+ATOM N N   . VAL A 0 78 . 78 VAL A N   50.44 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 446 -7.042 8.841   7.185   1 447
+ATOM C CA  . VAL A 0 78 . 78 VAL A CA  72.22 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 447 -7.116 10.277  7.003   1 448
+ATOM C C   . VAL A 0 78 . 78 VAL A C   3.21  1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 448 -7.027 10.961  8.38    1 449
+ATOM O O   . VAL A 0 78 . 78 VAL A O   41.33 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 449 -7.621 10.502  9.337   1 450
+ATOM C CB  . VAL A 0 78 . 78 VAL A CB  71.24 1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 450 -8.376 10.734  6.232   1 451
+ATOM C CG1 . VAL A 0 78 . 78 VAL A CG1 nan   1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 451 -8.346 10.268  4.806   1 452
+ATOM C CG2 . VAL A 0 78 . 78 VAL A CG2 nan   1.0 ?  -1 -1 False <M> -1 0 . A78 -1 False 452 -9.674 10.25   6.886   1 453
+ATOM N N   . GLU A 0 79 . 79 GLU A N   75.52 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 453 -6.227 11.993  8.416   1 454
+ATOM C CA  . GLU A 0 79 . 79 GLU A CA  41.24 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 454 -6.164 12.842  9.618   1 455
+ATOM C C   . GLU A 0 79 . 79 GLU A C   64.14 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 455 -7.424 13.746  9.748   1 456
+ATOM O O   . GLU A 0 79 . 79 GLU A O   4.01  1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 456 -7.961 14.209  8.768   1 457
+ATOM C CB  . GLU A 0 79 . 79 GLU A CB  75.54 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 457 -4.895 13.707  9.605   1 458
+ATOM C CG  . GLU A 0 79 . 79 GLU A CG  53.25 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 458 -3.606 12.878  9.723   1 459
+ATOM C CD  . GLU A 0 79 . 79 GLU A CD  2.42  1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 459 -2.336 13.755  9.746   1 460
+ATOM O OE1 . GLU A 0 79 . 79 GLU A OE1 74.25 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 460 -1.848 14.2    8.709   1 461
+ATOM O OE2 . GLU A 0 79 . 79 GLU A OE2 64.31 1.0 ?  -1 -1 False <M> -1 0 . A79 -1 False 461 -1.789 13.907  10.809  1 462
+#
+_cell.length_a      1.0
+_cell.length_b      1.0
+_cell.length_c      1.0
+_cell.angle_alpha   90.0
+_cell.angle_beta    90.0
+_cell.angle_gamma   90.0
+#
+loop_
+_condition_InternalCoordinate_1_atom.idx0 
+_condition_InternalCoordinate_1_atom.val0 
+_condition_InternalCoordinate_1_atom.val1 
+_condition_InternalCoordinate_1_atom.val2 
+0   nan nan nan
+1   nan nan nan
+2   nan nan nan
+3   nan nan nan
+4   nan nan nan
+5   nan nan nan
+6   nan nan nan
+7   nan nan nan
+8   nan nan nan
+9   nan nan nan
+10  nan nan nan
+11  nan nan nan
+12  nan nan nan
+13  nan nan nan
+14  nan nan nan
+15  nan nan nan
+16  nan nan nan
+17  nan nan nan
+18  nan nan nan
+19  nan nan nan
+20  nan nan nan
+21  nan nan nan
+22  nan nan nan
+23  nan nan nan
+24  nan nan nan
+25  nan nan nan
+26  nan nan nan
+27  nan nan nan
+28  nan nan nan
+29  nan nan nan
+30  nan nan nan
+31  nan nan nan
+32  nan nan nan
+33  nan nan nan
+34  nan nan nan
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+36  nan nan nan
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+41  nan nan nan
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+46  nan nan nan
+47  nan nan nan
+48  nan nan nan
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+461 nan nan nan
+#
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.charge 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_leaving_atom_flag 
+_chem_comp_atom.pdbx_model_Cartn_x_ideal 
+_chem_comp_atom.pdbx_model_Cartn_y_ideal 
+_chem_comp_atom.pdbx_model_Cartn_z_ideal 
+ALA N    N 0 N N -0.9660000205039978   0.49300000071525574    1.5
+ALA CA   C 0 N N 0.25699999928474426   0.4180000126361847     0.6919999718666077
+ALA C    C 0 N N -0.09399999678134918  0.017000000923871994   -0.7160000205039978
+ALA O    O 0 N N -1.055999994277954    -0.6819999814033508    -0.9229999780654907
+ALA CB   C 0 N N 1.2039999961853027    -0.6200000047683716    1.2960000038146973
+ALA OXT  O 0 N Y 0.6610000133514404    0.4390000104904175     -1.7419999837875366
+ALA H    H 0 N N -1.3830000162124634   -0.42500001192092896   1.4819999933242798
+ALA H2   H 0 N Y -0.6759999990463257   0.6610000133514404     2.4519999027252197
+ALA HA   H 0 N N 0.7459999918937683    1.3919999599456787     0.6819999814033508
+ALA HB1  H 0 N N 1.4589999914169312    -0.33000001311302185   2.315999984741211
+ALA HB2  H 0 N N 0.7149999737739563    -1.593999981880188     1.3070000410079956
+ALA HB3  H 0 N N 2.11299991607666      -0.6759999990463257    0.6970000267028809
+ALA HXT  H 0 N Y 0.4350000023841858    0.18199999630451202    -2.6470000743865967
+ARG N    N 0 N N -0.4690000116825104   1.1100000143051147     -0.9929999709129333
+ARG CA   C 0 N N 0.004000000189989805  2.2939999103546143     -1.7079999446868896
+ARG C    C 0 N N -0.9070000052452087   2.5209999084472656     -2.9010000228881836
+ARG O    O 0 N N -1.8270000219345093   1.7890000343322754     -3.242000102996826
+ARG CB   C 0 N N 1.475000023841858     2.1500000953674316     -2.127000093460083
+ARG CG   C 0 N N 1.7450000047683716    1.0169999599456787     -3.130000114440918
+ARG CD   C 0 N N 3.2100000381469727    0.9539999961853027     -3.556999921798706
+ARG NE   N 0 N N 4.071000099182129     0.7260000109672546     -2.4210000038146973
+ARG CZ   C 0 N N 5.468999862670898     0.6240000128746033     -2.5280001163482666
+ARG NH1  N 0 N N 6.258999824523926     0.40400001406669617    -1.4049999713897705
+ARG NH2  N 1 N N 6.078000068664551     0.7440000176429749     -3.7730000019073486
+ARG OXT  O 0 N Y -0.5879999995231628   3.6589999198913574     -3.5739998817443848
+ARG H    H 0 N N -0.057999998331069946 0.902999997138977      -0.10899999737739563
+ARG H2   H 0 N Y -1.0240000486373901   0.4519999921321869     -1.49399995803833
+ARG HA   H 0 N N -0.10300000011920929  3.1519999504089355     -1.034000039100647
+ARG HB2  H 0 N N 2.0859999656677246    1.9880000352859497     -1.2300000190734863
+ARG HB3  H 0 N N 1.8140000104904175    3.0989999771118164     -2.562999963760376
+ARG HG2  H 0 N N 1.1360000371932983    1.1699999570846558     -4.0289998054504395
+ARG HG3  H 0 N N 1.4470000267028809    0.05400000140070915    -2.697999954223633
+ARG HD2  H 0 N N 3.3480000495910645    0.13300000131130219    -4.269000053405762
+ARG HD3  H 0 N N 3.505000114440918     1.8799999952316284     -4.061999797821045
+ARG HE   H 0 N N 3.6740000247955322    0.6269999742507935     -1.4789999723434448
+ARG HH11 H 0 N N 7.270999908447266     0.3310000002384186     -1.4839999675750732
+ARG HH12 H 0 N N 5.857999801635742     0.3070000112056732     -0.47600001096725464
+ARG HH21 H 0 N N 5.53000020980835      0.906000018119812      -4.613999843597412
+ARG HH22 H 0 N N 7.0879998207092285    0.675000011920929      -3.874000072479248
+ARG HXT  H 0 N Y -1.1490000486373901   3.8550000190734863     -4.355000019073486
+ASN N    N 0 N N -0.2930000126361847   1.6859999895095825     0.09399999678134918
+ASN CA   C 0 N N -0.4480000138282776   0.2919999957084656     -0.3400000035762787
+ASN C    C 0 N N -1.8459999561309814   -0.17900000512599945   -0.03099999949336052
+ASN O    O 0 N N -2.509999990463257    0.4020000100135803     0.7940000295639038
+ASN CB   C 0 N N 0.5619999766349792    -0.5879999995231628    0.4009999930858612
+ASN CG   C 0 N N 1.9600000381469727    -0.19699999690055847   -0.0020000000949949026
+ASN OD1  O 0 N N 2.131999969482422     0.6970000267028809     -0.8040000200271606
+ASN ND2  N 0 N N 3.0190000534057617    -0.8410000205039978    0.5270000100135803
+ASN OXT  O 0 N Y -2.3529999256134033   -1.2430000305175781    -0.6729999780654907
+ASN H    H 0 N N -0.9039999842643738   2.296999931335449      -0.4269999861717224
+ASN H2   H 0 N Y -0.453000009059906    1.7760000228881836     1.0859999656677246
+ASN HA   H 0 N N -0.27000001072883606  0.22300000488758087    -1.4129999876022339
+ASN HB2  H 0 N N 0.44200000166893005   -0.45100000500679016   1.4759999513626099
+ASN HB3  H 0 N N 0.3889999985694885    -1.6330000162124634    0.1459999978542328
+ASN HD21 H 0 N N 2.88100004196167      -1.555999994277954     1.1679999828338623
+ASN HD22 H 0 N N 3.9189999103546143    -0.5899999737739563    0.2680000066757202
+ASN HXT  H 0 N Y -3.253999948501587    -1.5080000162124634    -0.4410000145435333
+ASP N    N 0 N N -0.31700000166893005  1.687999963760376      0.06599999964237213
+ASP CA   C 0 N N -0.4699999988079071   0.28600001335144043    -0.3440000116825104
+ASP C    C 0 N N -1.8680000305175781   -0.18000000715255737   -0.028999999165534973
+ASP O    O 0 N N -2.5339999198913574   0.41499999165534973    0.7860000133514404
+ASP CB   C 0 N N 0.5389999747276306    -0.5799999833106995    0.4129999876022339
+ASP CG   C 0 N N 1.937999963760376     -0.19499999284744263   0.004000000189989805
+ASP OD1  O 0 N N 2.1089999675750732    0.6809999942779541     -0.8100000023841858
+ASP OD2  O 0 N N 2.992000102996826     -0.8259999752044678    0.5429999828338623
+ASP OXT  O 0 N Y -2.374000072479248    -1.25600004196167      -0.6520000100135803
+ASP H    H 0 N N -0.9279999732971191   2.2890000343322754     -0.46700000762939453
+ASP H2   H 0 N Y -0.4779999852180481   1.7949999570846558     1.055999994277954
+ASP HA   H 0 N N -0.2919999957084656   0.19900000095367432    -1.4160000085830688
+ASP HB2  H 0 N N 0.4189999997615814    -0.42500001192092896   1.4850000143051147
+ASP HB3  H 0 N N 0.367000013589859     -1.6299999952316284    0.17599999904632568
+ASP HD2  H 0 N N 3.86899995803833      -0.5450000166893005    0.25
+ASP HXT  H 0 N Y -3.2750000953674316   -1.5169999599456787    -0.41600000858306885
+GLN N    N 0 N N 1.8580000400543213    -0.14800000190734863   1.125
+GLN CA   C 0 N N 0.5170000195503235    0.45100000500679016    1.1119999885559082
+GLN C    C 0 N N -0.23600000143051147  0.02199999988079071    2.3440001010894775
+GLN O    O 0 N N -0.004999999888241291 -1.0490000247955322    2.8510000705718994
+GLN CB   C 0 N N -0.23600000143051147  -0.013000000268220901  -0.13500000536441803
+GLN CG   C 0 N N 0.5289999842643738    0.42100000381469727    -1.3849999904632568
+GLN CD   C 0 N N -0.21299999952316284  -0.035999998450279236  -2.614000082015991
+GLN OE1  O 0 N N -1.2519999742507935   -0.6499999761581421    -2.5
+GLN NE2  N 0 N N 0.2770000100135803    0.23600000143051147    -3.8389999866485596
+GLN OXT  O 0 N Y -1.1649999618530273   0.8309999704360962     2.878000020980835
+GLN H    H 0 N N 1.7289999723434448    -1.1480000019073486    1.1369999647140503
+GLN H2   H 0 N Y 2.2860000133514404    0.07800000160932541    0.23999999463558197
+GLN HA   H 0 N N 0.6050000190734863    1.5369999408721924     1.0989999771118164
+GLN HB2  H 0 N N -0.3240000009536743   -1.100000023841858     -0.12200000137090683
+GLN HB3  H 0 N N -1.2309999465942383   0.4309999942779541     -0.14399999380111694
+GLN HG2  H 0 N N 0.6169999837875366    1.5080000162124634     -1.3980000019073486
+GLN HG3  H 0 N N 1.5240000486373901    -0.023000000044703484  -1.375
+GLN HE21 H 0 N N -0.20000000298023224  -0.057999998331069946  -4.630000114440918
+GLN HE22 H 0 N N 1.1089999675750732    0.7269999980926514     -3.930000066757202
+GLN HXT  H 0 N Y -1.6490000486373901   0.5559999942779541     3.6689999103546143
+GLU N    N 0 N N 1.1990000009536743    1.8669999837875366     -0.11699999868869781
+GLU CA   C 0 N N 1.1380000114440918    0.5149999856948853     0.453000009059906
+GLU C    C 0 N N 2.364000082015991     -0.25999999046325684   0.04100000113248825
+GLU O    O 0 N N 3.009999990463257     0.09600000083446503    -0.9160000085830688
+GLU CB   C 0 N N -0.11299999803304672  -0.20000000298023224   -0.06199999898672104
+GLU CG   C 0 N N -1.3600000143051147   0.5170000195503235     0.460999995470047
+GLU CD   C 0 N N -2.5929999351501465   -0.18700000643730164   -0.04600000008940697
+GLU OE1  O 0 N N -2.484999895095825    -1.1610000133514404    -0.753000020980835
+GLU OE2  O 0 N N -3.811000108718872    0.26899999380111694    0.28700000047683716
+GLU OXT  O 0 N Y 2.736999988555908     -1.3450000286102295    0.7369999885559082
+GLU H    H 0 N N 1.2369999885559082    1.8339999914169312     -1.125
+GLU H2   H 0 N Y 0.42100000381469727   2.427000045776367      0.19699999690055847
+GLU HA   H 0 N N 1.0980000495910645    0.5799999833106995     1.5399999618530273
+GLU HB2  H 0 N N -0.11699999868869781  -0.18700000643730164   -1.1519999504089355
+GLU HB3  H 0 N N -0.11299999803304672  -1.2309999465942383    0.289000004529953
+GLU HG2  H 0 N N -1.3569999933242798   0.5040000081062317     1.5509999990463257
+GLU HG3  H 0 N N -1.3600000143051147   1.5479999780654907     0.10899999737739563
+GLU HE2  H 0 N N -4.571000099182129    -0.2150000035762787    -0.06199999898672104
+GLU HXT  H 0 N Y 3.5299999713897705    -1.809000015258789     0.4350000023841858
+GLY N    N 0 N N 1.930999994277954     0.09000000357627869    -0.03400000184774399
+GLY CA   C 0 N N 0.7609999775886536    -0.7990000247955322    -0.00800000037997961
+GLY C    C 0 N N -0.49799999594688416  0.028999999165534973   -0.004999999888241291
+GLY O    O 0 N N -0.42899999022483826  1.2350000143051147     -0.023000000044703484
+GLY OXT  O 0 N Y -1.6970000267028809   -0.5740000009536743    0.017999999225139618
+GLY H    H 0 N N 1.909999966621399     0.7379999756813049     0.7379999756813049
+GLY H2   H 0 N Y 2.7880001068115234    -0.44200000166893005   -0.03700000047683716
+GLY HA2  H 0 N N 0.7720000147819519    -1.440000057220459     -0.8889999985694885
+GLY HA3  H 0 N N 0.7929999828338623    -1.4149999618530273    0.890999972820282
+GLY HXT  H 0 N Y -2.4769999980926514   -0.0020000000949949026 0.01899999938905239
+ILE N    N 0 N N -1.944000005722046    0.33500000834465027    -0.34299999475479126
+ILE CA   C 0 N N -0.4869999885559082   0.5189999938011169     -0.36899998784065247
+ILE C    C 0 N N 0.06599999964237213   -0.03200000151991844   -1.656999945640564
+ILE O    O 0 N N -0.48399999737739563  -0.9580000042915344    -2.203000068664551
+ILE CB   C 0 N N 0.14000000059604645   -0.21899999678134918   0.8140000104904175
+ILE CG1  C 0 N N -0.42100000381469727  0.3409999907016754     2.121999979019165
+ILE CG2  C 0 N N 1.6579999923706055    -0.027000000700354576  0.7879999876022339
+ILE CD1  C 0 N N 0.20600000023841858   -0.3970000147819519    3.305000066757202
+ILE OXT  O 0 N Y 1.1710000038146973    0.5040000081062317     -2.197000026702881
+ILE H    H 0 N N -2.111999988555908    -0.656000018119812     -0.4099999964237213
+ILE H2   H 0 N Y -2.25600004196167     0.621999979019165      0.5720000267028809
+ILE HA   H 0 N N -0.2529999911785126   1.5820000171661377     -0.29899999499320984
+ILE HB   H 0 N N -0.09200000017881393  -1.281000018119812     0.7440000176429749
+ILE HG12 H 0 N N -1.5019999742507935   0.20399999618530273    2.1410000324249268
+ILE HG13 H 0 N N -0.18799999356269836  1.402999997138977      2.191999912261963
+ILE HG21 H 0 N N 1.8910000324249268    1.034000039100647      0.8569999933242798
+ILE HG22 H 0 N N 2.1050000190734863    -0.5540000200271606    1.63100004196167
+ILE HG23 H 0 N N 2.059000015258789     -0.4269999861717224    -0.14300000667572021
+ILE HD11 H 0 N N -0.19300000369548798  0.0010000000474974513  4.236999988555908
+ILE HD12 H 0 N N -0.026000000536441803 -1.4600000381469727    3.234999895095825
+ILE HD13 H 0 N N 1.2869999408721924    -0.26100000739097595   3.2860000133514404
+ILE HXT  H 0 N Y 1.5269999504089355    0.15000000596046448    -3.0239999294281006
+LEU N    N 0 N N -1.6610000133514404   0.6269999742507935     -0.4059999883174896
+LEU CA   C 0 N N -0.20499999821186066  0.4410000145435333     -0.46700000762939453
+LEU C    C 0 N N 0.18000000715255737   -0.054999999701976776  -1.8359999656677246
+LEU O    O 0 N N -0.5910000205039978   -0.7310000061988831    -2.4739999771118164
+LEU CB   C 0 N N 0.22100000083446503   -0.5830000042915344    0.5849999785423279
+LEU CG   C 0 N N -0.17000000178813934  -0.07900000363588333   1.9759999513626099
+LEU CD1  C 0 N N 0.25600001215934753   -1.1039999723434448    3.0290000438690186
+LEU CD2  C 0 N N 0.5260000228881836    1.253999948501587      2.25
+LEU OXT  O 0 N Y 1.3819999694824219    0.2540000081062317     -2.3480000495910645
+LEU H    H 0 N N -2.0769999027252197   -0.2720000147819519    -0.5920000076293945
+LEU H2   H 0 N Y -1.8839999437332153   0.8579999804496765     0.550000011920929
+LEU HA   H 0 N N 0.29100000858306885   1.3910000324249268     -0.2709999978542328
+LEU HB2  H 0 N N 1.3009999990463257    -0.722000002861023     0.5400000214576721
+LEU HB3  H 0 N N -0.2750000059604645   -1.534000039100647     0.38999998569488525
+LEU HG   H 0 N N -1.25                 0.057999998331069946   2.0209999084472656
+LEU HD11 H 0 N N -0.02199999988079071  -0.7450000047683716    4.019000053405762
+LEU HD12 H 0 N N -0.23999999463558197  -2.055000066757202     2.8329999446868896
+LEU HD13 H 0 N N 1.3359999656677246    -1.2430000305175781    2.9839999675750732
+LEU HD21 H 0 N N 1.6059999465942383    1.1150000095367432     2.2049999237060547
+LEU HD22 H 0 N N 0.22200000286102295   1.9839999675750732     1.5
+LEU HD23 H 0 N N 0.24699999392032623   1.6130000352859497     3.240999937057495
+LEU HXT  H 0 N Y 1.6299999952316284    -0.06400000303983688   -3.2260000705718994
+LYS N    N 0 N N 1.4220000505447388    1.7960000038146973     0.1979999989271164
+LYS CA   C 0 N N 1.3940000534057617    0.35499998927116394    0.48399999737739563
+LYS C    C 0 N N 2.6570000648498535    -0.2840000092983246    -0.03200000151991844
+LYS O    O 0 N N 3.315999984741211     0.2750000059604645     -0.8759999871253967
+LYS CB   C 0 N N 0.18400000035762787   -0.27799999713897705   -0.20600000023841858
+LYS CG   C 0 N N -1.1019999980926514   0.28200000524520874    0.40700000524520874
+LYS CD   C 0 N N -2.312999963760376    -0.35100001096725464   -0.28299999237060547
+LYS CE   C 0 N N -3.5980000495910645   0.20800000429153442    0.32899999618530273
+LYS NZ   N 1 N N -4.761000156402588    -0.4000000059604645    -0.3319999873638153
+LYS OXT  O 0 N Y 3.049999952316284     -1.4759999513626099    0.44600000977516174
+LYS H    H 0 N N 1.4889999628067017    1.8910000324249268     -0.8040000200271606
+LYS H2   H 0 N Y 0.5210000276565552    2.1619999408721924     0.46399998664855957
+LYS HA   H 0 N N 1.3220000267028809    0.20000000298023224    1.559999942779541
+LYS HB2  H 0 N N 0.20999999344348907   -0.04699999839067459   -1.2699999809265137
+LYS HB3  H 0 N N 0.210999995470047     -1.3589999675750732    -0.06800000369548798
+LYS HG2  H 0 N N -1.128000020980835    0.05000000074505806    1.4709999561309814
+LYS HG3  H 0 N N -1.1299999952316284   1.3630000352859497     0.26899999380111694
+LYS HD2  H 0 N N -2.2869999408721924   -0.11999999731779099   -1.3480000495910645
+LYS HD3  H 0 N N -2.2850000858306885   -1.4320000410079956    -0.14499999582767487
+LYS HE2  H 0 N N -3.625                -0.023000000044703484  1.3940000534057617
+LYS HE3  H 0 N N -3.625999927520752    1.2890000343322754     0.19200000166893005
+LYS HZ1  H 0 N N -4.736000061035156    -0.1850000023841858    -1.3179999589920044
+LYS HZ2  H 0 N N -4.735000133514404    -1.399999976158142     -0.20499999821186066
+LYS HZ3  H 0 N N -5.609000205993652    -0.03099999949336052   0.07100000232458115
+LYS HXT  H 0 N Y 3.8610000610351562    -1.8860000371932983    0.11500000208616257
+MET N    N 0 N N -1.815999984741211    0.1420000046491623     -1.1660000085830688
+MET CA   C 0 N N -0.3919999897480011   0.49900001287460327    -1.2139999866485596
+MET C    C 0 N N 0.20600000023841858   0.0020000000949949026  -2.503999948501587
+MET O    O 0 N N -0.23600000143051147  -0.9890000224113464    -3.0329999923706055
+MET CB   C 0 N N 0.33399999141693115   -0.14499999582767487   -0.03200000151991844
+MET CG   C 0 N N -0.27300000190734863  0.35899999737739563    1.2769999504089355
+MET SD   S 0 N N 0.5889999866485596    -0.4050000011920929    2.677999973297119
+MET CE   C 0 N N -0.3140000104904175   0.3529999852180481     4.056000232696533
+MET OXT  O 0 N Y 1.2319999933242798    0.6610000133514404     -3.065999984741211
+MET H    H 0 N N -1.8650000095367432   -0.8640000224113464    -1.2200000286102295
+MET H2   H 0 N Y -2.1489999294281006   0.39899998903274536    -0.24799999594688416
+MET HA   H 0 N N -0.28700000047683716  1.5820000171661377     -1.1579999923706055
+MET HB2  H 0 N N 1.3910000324249268    0.11900000274181366    -0.06800000369548798
+MET HB3  H 0 N N 0.2290000021457672    -1.2289999723434448    -0.08799999952316284
+MET HG2  H 0 N N -1.3300000429153442   0.09399999678134918    1.312999963760376
+MET HG3  H 0 N N -0.1679999977350235   1.4420000314712524     1.3329999446868896
+MET HE1  H 0 N N 0.09000000357627869   -0.009999999776482582  5.0
+MET HE2  H 0 N N -0.2070000022649765   1.4359999895095825     4.007999897003174
+MET HE3  H 0 N N -1.36899995803833     0.08799999952316284    3.98799991607666
+MET HXT  H 0 N Y 1.6160000562667847    0.34200000762939453    -3.8940000534057617
+PHE N    N 0 N N 1.3170000314712524    0.9620000123977661     1.0140000581741333
+PHE CA   C 0 N N -0.019999999552965164 0.4259999990463257     1.2999999523162842
+PHE C    C 0 N N -0.10899999737739563  0.04699999839067459    2.75600004196167
+PHE O    O 0 N N 0.8790000081062317    -0.31700000166893005   3.3459999561309814
+PHE CB   C 0 N N -0.27000001072883606  -0.8090000152587891    0.4339999854564667
+PHE CG   C 0 Y N -0.1809999942779541   -0.4300000071525574    -1.0199999809265137
+PHE CD1  C 0 Y N 1.031000018119812     -0.49799999594688416   -1.6799999475479126
+PHE CD2  C 0 Y N -1.3140000104904175   -0.017999999225139618  -1.6979999542236328
+PHE CE1  C 0 Y N 1.1119999885559082    -0.15000000596046448   -3.015000104904175
+PHE CE2  C 0 Y N -1.2309999465942383   0.3330000042915344     -3.0320000648498535
+PHE CZ   C 0 Y N -0.017999999225139618 0.26499998569488525    -3.690999984741211
+PHE OXT  O 0 N Y -1.2860000133514404   0.11299999803304672    3.3959999084472656
+PHE H    H 0 N N 1.975000023841858     0.23000000417232513    1.2350000143051147
+PHE H2   H 0 N Y 1.3650000095367432    1.1039999723434448     0.017000000923871994
+PHE HA   H 0 N N -0.7699999809265137   1.184000015258789      1.0759999752044678
+PHE HB2  H 0 N N 0.47999998927116394   -1.5679999589920044    0.6589999794960022
+PHE HB3  H 0 N N -1.2619999647140503   -1.2070000171661377    0.6460000276565552
+PHE HD1  H 0 N N 1.9149999618530273    -0.8240000009536743    -1.1519999504089355
+PHE HD2  H 0 N N -2.26200008392334     0.03400000184774399    -1.1829999685287476
+PHE HE1  H 0 N N 2.059999942779541     -0.2029999941587448    -3.5299999713897705
+PHE HE2  H 0 N N -2.115999937057495    0.6589999794960022     -3.559999942779541
+PHE HZ   H 0 N N 0.04500000178813934   0.5379999876022339     -4.734000205993652
+PHE HXT  H 0 N Y -1.343000054359436    -0.12999999523162842   4.329999923706055
+SER N    N 0 N N 1.524999976158142     0.49300000071525574    -0.6079999804496765
+SER CA   C 0 N N 0.10000000149011612   0.4690000116825104     -0.25200000405311584
+SER C    C 0 N N -0.05299999937415123  0.004000000189989805   1.1729999780654907
+SER O    O 0 N N 0.7509999871253967    -0.7599999904632568    1.6490000486373901
+SER CB   C 0 N N -0.6420000195503235   -0.48899999260902405   -1.184000015258789
+SER OG   O 0 N N -0.4959999918937683   -0.04899999871850014   -2.5350000858306885
+SER OXT  O 0 N Y -1.0839999914169312   0.4399999976158142     1.9129999876022339
+SER H    H 0 N N 1.8669999837875366    -0.4490000009536743    -0.49900001287460327
+SER H2   H 0 N Y 1.5740000009536743    0.7070000171661377     -1.593000054359436
+SER HA   H 0 N N -0.3160000145435333   1.4709999561309814     -0.3540000021457672
+SER HB2  H 0 N N -0.22499999403953552  -1.4910000562667847    -1.0809999704360962
+SER HB3  H 0 N N -1.6990000009536743   -0.5070000290870667    -0.9200000166893005
+SER HG   H 0 N N -0.9779999852180481   -0.6790000200271606    -3.0880000591278076
+SER HXT  H 0 N Y -1.1829999685287476   0.1420000046491623     2.828000068664551
+THR N    N 0 N N 1.5429999828338623    -0.7020000219345093    0.4300000071525574
+THR CA   C 0 N N 0.12200000137090683   -0.7059999704360962    0.0560000017285347
+THR C    C 0 N N -0.03799999877810478  -0.09000000357627869   -1.309000015258789
+THR O    O 0 N N 0.7319999933242798    0.7609999775886536     -1.6829999685287476
+THR CB   C 0 N N -0.675000011920929    0.10400000214576721    1.0789999961853027
+THR OG1  O 0 N N -0.19300000369548798  1.4479999542236328     1.1030000448226929
+THR CG2  C 0 N N -0.5109999775886536   -0.5210000276565552    2.4660000801086426
+THR OXT  O 0 N Y -1.0390000343322754   -0.4880000054836273    -2.109999895095825
+THR H    H 0 N N 1.8389999866485596    0.26100000739097595    0.4339999854564667
+THR H2   H 0 N Y 1.593000054359436     -1.024999976158142     1.3849999904632568
+THR HA   H 0 N N -0.24500000476837158  -1.7319999933242798    0.03799999877810478
+THR HB   H 0 N N -1.7289999723434448   0.10100000351667404    0.8019999861717224
+THR HG1  H 0 N N 0.7400000095367432    1.406000018119812      1.3519999980926514
+THR HG21 H 0 N N -1.0800000429153442   0.0560000017285347     3.194000005722046
+THR HG22 H 0 N N -0.8790000081062317   -1.5470000505447388    2.447999954223633
+THR HG23 H 0 N N 0.5419999957084656    -0.5180000066757202    2.743000030517578
+THR HXT  H 0 N Y -1.1430000066757202   -0.09200000017881393   -2.9860000610351562
+TYR N    N 0 N N 1.3200000524520874    0.9520000219345093     1.4279999732971191
+TYR CA   C 0 N N -0.017999999225139618 0.42899999022483826    1.7339999675750732
+TYR C    C 0 N N -0.10300000011920929  0.09399999678134918    3.2009999752044678
+TYR O    O 0 N N 0.8859999775886536    -0.2540000081062317    3.7990000247955322
+TYR CB   C 0 N N -0.27399998903274536  -0.8309999704360962    0.9070000052452087
+TYR CG   C 0 Y N -0.1889999955892563   -0.4959999918937683    -0.5590000152587891
+TYR CD1  C 0 Y N 1.0219999551773071    -0.5889999866485596    -1.218999981880188
+TYR CD2  C 0 Y N -1.3240000009536743   -0.10199999809265137   -1.24399995803833
+TYR CE1  C 0 Y N 1.1030000448226929    -0.28200000524520874   -2.562999963760376
+TYR CE2  C 0 Y N -1.246999979019165    0.20999999344348907    -2.5869998931884766
+TYR CZ   C 0 Y N -0.03200000151991844  0.11800000071525574    -3.252000093460083
+TYR OH   O 0 N N 0.04399999976158142   0.41999998688697815    -4.573999881744385
+TYR OXT  O 0 N Y -1.2790000438690186   0.18400000035762787    3.8420000076293945
+TYR H    H 0 N N 1.9769999980926514    0.22499999403953552    1.6690000295639038
+TYR H2   H 0 N Y 1.3650000095367432    1.062999963760376      0.4259999990463257
+TYR HA   H 0 N N -0.7670000195503235   1.1829999685287476     1.4889999628067017
+TYR HB2  H 0 N N 0.4729999899864197    -1.5850000381469727    1.1519999504089355
+TYR HB3  H 0 N N -1.2680000066757202   -1.218999981880188     1.1339999437332153
+TYR HD1  H 0 N N 1.9049999713897705    -0.9020000100135803    -0.6830000281333923
+TYR HD2  H 0 N N -2.2690000534057617   -0.03099999949336052   -0.7269999980926514
+TYR HE1  H 0 N N 2.0490000247955322    -0.3540000021457672    -3.078000068664551
+TYR HE2  H 0 N N -2.131999969482422    0.5230000019073486     -3.121000051498413
+TYR HH   H 0 N N -0.12300000339746475  -0.39899998903274536   -5.059000015258789
+TYR HXT  H 0 N Y -1.3329999446868896   -0.029999999329447746  4.783999919891357
+VAL N    N 0 N N 1.5640000104904175    -0.6420000195503235    0.45399999618530273
+VAL CA   C 0 N N 0.14499999582767487   -0.6980000138282776    0.07900000363588333
+VAL C    C 0 N N -0.03700000047683716  -0.09300000220537186   -1.2879999876022339
+VAL O    O 0 N N 0.703000009059906     0.7839999794960022     -1.6640000343322754
+VAL CB   C 0 N N -0.6819999814033508   0.0860000029206276     1.0980000495910645
+VAL CG1  C 0 N N -0.4970000088214874   -0.527999997138977     2.486999988555908
+VAL CG2  C 0 N N -0.21799999475479126  1.5429999828338623     1.11899995803833
+VAL OXT  O 0 N Y -1.0219999551773071   -0.5289999842643738    -2.0889999866485596
+VAL H    H 0 N N 1.8250000476837158    0.3319999873638153     0.45500001311302185
+VAL H2   H 0 N Y 1.6239999532699585    -0.9589999914169312    1.409999966621399
+VAL HA   H 0 N N -0.1860000044107437   -1.7359999418258667    0.06400000303983688
+VAL HB   H 0 N N -1.7359999418258667   0.04399999976158142    0.8199999928474426
+VAL HG11 H 0 N N -1.0870000123977661   0.03099999949336052    3.2139999866485596
+VAL HG12 H 0 N N -0.828000009059906    -1.565999984741211     2.4719998836517334
+VAL HG13 H 0 N N 0.5550000071525574    -0.4860000014305115    2.765000104904175
+VAL HG21 H 0 N N 0.8349999785423279    1.5850000381469727     1.3969999551773071
+VAL HG22 H 0 N N -0.3499999940395355   1.9809999465942383     0.12999999523162842
+VAL HG23 H 0 N N -0.8080000281333923   2.1029999256134033     1.8450000286102295
+VAL HXT  H 0 N Y -1.1390000581741333   -0.14000000059604645   -2.9670000076293945
+#

examples/partial_diffusion/input.cif

@@ -0,0 +1,726 @@
+data_2kl8_aa.cif
+#
+_entry.id       2kl8_aa.cif
+_entry.author   rib7
+_entry.date     2026-04-18
+_entry.time     15:26:27
+#
+_entity.id                 0
+_entity.type               polymer
+_entity.pdbx_description   .
+#
+_entity_poly.entity_id                      0
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   no
+_entity_poly.pdbx_seq_one_letter_code       MEMDIRFKFAGTVTYTLDGNDLEIRITGVPEQVRKELAKEAERLAKEFNITVTYTIRLE
+_entity_poly.pdbx_seq_one_letter_code_can   MEMDIRFKFAGTVTYTLDGNDLEIRITGVPEQVRKELAKEAERLAKEFNITVTYTIRLE
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.hetero 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.num 
+0 n MET 1
+0 n GLU 2
+0 n MET 3
+0 n ASP 4
+0 n ILE 5
+0 n ARG 6
+0 n PHE 7
+0 n LYS 28
+0 n PHE 29
+0 n ALA 30
+0 n GLY 31
+0 n THR 32
+0 n VAL 33
+0 n THR 34
+0 n TYR 35
+0 n THR 36
+0 n LEU 37
+0 n ASP 38
+0 n GLY 39
+0 n ASN 40
+0 n ASP 41
+0 n LEU 42
+0 n GLU 43
+0 n ILE 44
+0 n ARG 45
+0 n ILE 46
+0 n THR 47
+0 n GLY 48
+0 n VAL 49
+0 n PRO 50
+0 n GLU 51
+0 n GLN 52
+0 n VAL 53
+0 n ARG 54
+0 n LYS 55
+0 n GLU 56
+0 n LEU 57
+0 n ALA 58
+0 n LYS 59
+0 n GLU 60
+0 n ALA 61
+0 n GLU 62
+0 n ARG 63
+0 n LEU 64
+0 n ALA 65
+0 n LYS 66
+0 n GLU 67
+0 n PHE 68
+0 n ASN 69
+0 n ILE 70
+0 n THR 71
+0 n VAL 72
+0 n THR 73
+0 n TYR 74
+0 n THR 75
+0 n ILE 76
+0 n ARG 77
+0 n LEU 78
+0 n GLU 79
+#
+loop_
+_chem_comp_bond.pdbx_ordinal 
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+_chem_comp_bond.pdbx_stereo_config 
+1   MET N   CA  SING N ?
+2   MET CA  C   SING N ?
+3   MET CA  CB  SING N ?
+4   MET C   O   DOUB N ?
+5   MET CB  CG  SING N ?
+6   MET CG  SD  SING N ?
+7   MET SD  CE  SING N ?
+8   GLU N   CA  SING N ?
+9   GLU CA  C   SING N ?
+10  GLU CA  CB  SING N ?
+11  GLU C   O   DOUB N ?
+12  GLU CB  CG  SING N ?
+13  GLU CG  CD  SING N ?
+14  GLU CD  OE1 DOUB N ?
+15  GLU CD  OE2 SING N ?
+16  ASP N   CA  SING N ?
+17  ASP CA  C   SING N ?
+18  ASP CA  CB  SING N ?
+19  ASP C   O   DOUB N ?
+20  ASP CB  CG  SING N ?
+21  ASP CG  OD1 DOUB N ?
+22  ASP CG  OD2 SING N ?
+23  ILE N   CA  SING N ?
+24  ILE CA  C   SING N ?
+25  ILE CA  CB  SING N ?
+26  ILE C   O   DOUB N ?
+27  ILE CB  CG1 SING N ?
+28  ILE CB  CG2 SING N ?
+29  ILE CG1 CD1 SING N ?
+30  ARG N   CA  SING N ?
+31  ARG CA  C   SING N ?
+32  ARG CA  CB  SING N ?
+33  ARG C   O   DOUB N ?
+34  ARG CB  CG  SING N ?
+35  ARG CG  CD  SING N ?
+36  ARG CD  NE  SING N ?
+37  ARG NE  CZ  SING N ?
+38  ARG CZ  NH1 SING N ?
+39  ARG CZ  NH2 DOUB N ?
+40  PHE N   CA  SING N ?
+41  PHE CA  C   SING N ?
+42  PHE CA  CB  SING N ?
+43  PHE C   O   DOUB N ?
+44  PHE CB  CG  SING N ?
+45  PHE CG  CD1 DOUB Y ?
+46  PHE CG  CD2 SING Y ?
+47  PHE CD1 CE1 SING Y ?
+48  PHE CD2 CE2 DOUB Y ?
+49  PHE CE1 CZ  DOUB Y ?
+50  PHE CE2 CZ  SING Y ?
+51  LYS N   CA  SING N ?
+52  LYS CA  C   SING N ?
+53  LYS CA  CB  SING N ?
+54  LYS C   O   DOUB N ?
+55  LYS CB  CG  SING N ?
+56  LYS CG  CD  SING N ?
+57  LYS CD  CE  SING N ?
+58  LYS CE  NZ  SING N ?
+59  ALA N   CA  SING N ?
+60  ALA CA  C   SING N ?
+61  ALA CA  CB  SING N ?
+62  ALA C   O   DOUB N ?
+63  GLY N   CA  SING N ?
+64  GLY CA  C   SING N ?
+65  GLY C   O   DOUB N ?
+66  THR N   CA  SING N ?
+67  THR CA  C   SING N ?
+68  THR CA  CB  SING N ?
+69  THR C   O   DOUB N ?
+70  THR CB  OG1 SING N ?
+71  THR CB  CG2 SING N ?
+72  VAL N   CA  SING N ?
+73  VAL CA  C   SING N ?
+74  VAL CA  CB  SING N ?
+75  VAL C   O   DOUB N ?
+76  VAL CB  CG1 SING N ?
+77  VAL CB  CG2 SING N ?
+78  TYR N   CA  SING N ?
+79  TYR CA  C   SING N ?
+80  TYR CA  CB  SING N ?
+81  TYR C   O   DOUB N ?
+82  TYR CB  CG  SING N ?
+83  TYR CG  CD1 DOUB Y ?
+84  TYR CG  CD2 SING Y ?
+85  TYR CD1 CE1 SING Y ?
+86  TYR CD2 CE2 DOUB Y ?
+87  TYR CE1 CZ  DOUB Y ?
+88  TYR CE2 CZ  SING Y ?
+89  TYR CZ  OH  SING N ?
+90  LEU N   CA  SING N ?
+91  LEU CA  C   SING N ?
+92  LEU CA  CB  SING N ?
+93  LEU C   O   DOUB N ?
+94  LEU CB  CG  SING N ?
+95  LEU CG  CD1 SING N ?
+96  LEU CG  CD2 SING N ?
+97  ASN N   CA  SING N ?
+98  ASN CA  C   SING N ?
+99  ASN CA  CB  SING N ?
+100 ASN C   O   DOUB N ?
+101 ASN CB  CG  SING N ?
+102 ASN CG  OD1 DOUB N ?
+103 ASN CG  ND2 SING N ?
+104 PRO N   CA  SING N ?
+105 PRO N   CD  SING N ?
+106 PRO CA  C   SING N ?
+107 PRO CA  CB  SING N ?
+108 PRO C   O   DOUB N ?
+109 PRO CB  CG  SING N ?
+110 PRO CG  CD  SING N ?
+111 GLN N   CA  SING N ?
+112 GLN CA  C   SING N ?
+113 GLN CA  CB  SING N ?
+114 GLN C   O   DOUB N ?
+115 GLN CB  CG  SING N ?
+116 GLN CG  CD  SING N ?
+117 GLN CD  OE1 DOUB N ?
+118 GLN CD  NE2 SING N ?
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.rcsb_res_id 
+_atom_site.rcsb_chain_id 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+ATOM N N   . MET A 0 1  . 1  MET A N   1   55.12 1.0 ?  1  A 0   -1.464  11.832  5.917   1
+ATOM C CA  . MET A 0 1  . 1  MET A CA  2   61.21 1.0 ?  1  A 1   -2.225  10.594  5.589   1
+ATOM C C   . MET A 0 1  . 1  MET A C   3   13.32 1.0 ?  1  A 2   -1.271  9.422   5.331   1
+ATOM O O   . MET A 0 1  . 1  MET A O   4   44.44 1.0 ?  1  A 3   -0.382  9.507   4.482   1
+ATOM C CB  . MET A 0 1  . 1  MET A CB  5   75.25 1.0 ?  1  A 4   -3.125  10.817  4.361   1
+ATOM C CG  . MET A 0 1  . 1  MET A CG  6   54.41 1.0 ?  1  A 5   -4.005  9.616   4.015   1
+ATOM S SD  . MET A 0 1  . 1  MET A SD  7   71.24 1.0 ?  1  A 6   -5.053  9.898   2.568   1
+ATOM C CE  . MET A 0 1  . 1  MET A CE  8   72.4  1.0 ?  1  A 7   -3.819  10.128  1.289   1
+ATOM N N   . GLU A 0 2  . 2  GLU A N   9   63.43 1.0 ?  2  A 8   -1.451  8.338   6.081   1
+ATOM C CA  . GLU A 0 2  . 2  GLU A CA  10  72.25 1.0 ?  2  A 9   -0.623  7.138   5.932   1
+ATOM C C   . GLU A 0 2  . 2  GLU A C   11  43.4  1.0 ?  2  A 10  -1.399  6.029   5.206   1
+ATOM O O   . GLU A 0 2  . 2  GLU A O   12  61.13 1.0 ?  2  A 11  -2.621  6.103   5.064   1
+ATOM C CB  . GLU A 0 2  . 2  GLU A CB  13  71.34 1.0 ?  2  A 12  -0.16   6.633   7.311   1
+ATOM C CG  . GLU A 0 2  . 2  GLU A CG  14  32.34 1.0 ?  2  A 13  0.72    7.615   8.093   1
+ATOM C CD  . GLU A 0 2  . 2  GLU A CD  15  32.14 1.0 ?  2  A 14  -0.002  8.897   8.494   1
+ATOM O OE1 . GLU A 0 2  . 2  GLU A OE1 16  11.24 1.0 ?  2  A 15  -0.884  8.838   9.378   1
+ATOM O OE2 . GLU A 0 2  . 2  GLU A OE2 17  32.02 1.0 ?  2  A 16  0.305   9.968   7.928   1
+ATOM N N   . MET A 0 3  . 3  MET A N   18  70.22 1.0 ?  3  A 17  -0.697  5.001   4.748   1
+ATOM C CA  . MET A 0 3  . 3  MET A CA  19  61.42 1.0 ?  3  A 18  -1.342  3.898   4.03    1
+ATOM C C   . MET A 0 3  . 3  MET A C   20  12.22 1.0 ?  3  A 19  -0.689  2.544   4.357   1
+ATOM O O   . MET A 0 3  . 3  MET A O   21  52.35 1.0 ?  3  A 20  0.492   2.334   4.078   1
+ATOM C CB  . MET A 0 3  . 3  MET A CB  22  21.25 1.0 ?  3  A 21  -1.29   4.161   2.519   1
+ATOM C CG  . MET A 0 3  . 3  MET A CG  23  64.24 1.0 ?  3  A 22  -1.986  3.098   1.684   1
+ATOM S SD  . MET A 0 3  . 3  MET A SD  24  11.54 1.0 ?  3  A 23  -1.997  3.504   -0.072  1
+ATOM C CE  . MET A 0 3  . 3  MET A CE  25  23.03 1.0 ?  3  A 24  -2.925  2.126   -0.732  1
+ATOM N N   . ASP A 0 4  . 4  ASP A N   26  64.41 1.0 ?  4  A 25  -1.462  1.636   4.955   1
+ATOM C CA  . ASP A 0 4  . 4  ASP A CA  27  71.44 1.0 ?  4  A 26  -0.984  0.278   5.247   1
+ATOM C C   . ASP A 0 4  . 4  ASP A C   28  41.05 1.0 ?  4  A 27  -1.376  -0.702  4.128   1
+ATOM O O   . ASP A 0 4  . 4  ASP A O   29  3.31  1.0 ?  4  A 28  -2.531  -1.111  4.025   1
+ATOM C CB  . ASP A 0 4  . 4  ASP A CB  30  4.51  1.0 ?  4  A 29  -1.557  -0.217  6.582   1
+ATOM C CG  . ASP A 0 4  . 4  ASP A CG  31  33.34 1.0 ?  4  A 30  -1.092  0.612   7.764   1
+ATOM O OD1 . ASP A 0 4  . 4  ASP A OD1 32  32.11 1.0 ?  4  A 31  0.037   0.397   8.237   1
+ATOM O OD2 . ASP A 0 4  . 4  ASP A OD2 33  61.03 1.0 ?  4  A 32  -1.864  1.47    8.241   1
+ATOM N N   . ILE A 0 5  . 5  ILE A N   34  23.43 1.0 ?  5  A 33  -0.414  -1.065  3.286   1
+ATOM C CA  . ILE A 0 5  . 5  ILE A CA  35  2.14  1.0 ?  5  A 34  -0.642  -2.058  2.232   1
+ATOM C C   . ILE A 0 5  . 5  ILE A C   36  34.22 1.0 ?  5  A 35  -0.113  -3.435  2.664   1
+ATOM O O   . ILE A 0 5  . 5  ILE A O   37  12.12 1.0 ?  5  A 36  1.094   -3.651  2.742   1
+ATOM C CB  . ILE A 0 5  . 5  ILE A CB  38  35.23 1.0 ?  5  A 37  0.042   -1.641  0.906   1
+ATOM C CG1 . ILE A 0 5  . 5  ILE A CG1 39  35.34 1.0 ?  5  A 38  -0.367  -0.209  0.522   1
+ATOM C CG2 . ILE A 0 5  . 5  ILE A CG2 40  71.23 1.0 ?  5  A 39  -0.315  -2.624  -0.211  1
+ATOM C CD1 . ILE A 0 5  . 5  ILE A CD1 41  22.53 1.0 ?  5  A 40  0.295   0.3     -0.742  1
+ATOM N N   . ARG A 0 6  . 6  ARG A N   42  12.41 1.0 ?  6  A 41  -1.022  -4.36   2.942   1
+ATOM C CA  . ARG A 0 6  . 6  ARG A CA  43  41.44 1.0 ?  6  A 42  -0.656  -5.691  3.433   1
+ATOM C C   . ARG A 0 6  . 6  ARG A C   44  61.13 1.0 ?  6  A 43  -0.682  -6.735  2.304   1
+ATOM O O   . ARG A 0 6  . 6  ARG A O   45  42.4  1.0 ?  6  A 44  -1.756  -7.125  1.83    1
+ATOM C CB  . ARG A 0 6  . 6  ARG A CB  46  11.45 1.0 ?  6  A 45  -1.616  -6.112  4.558   1
+ATOM C CG  . ARG A 0 6  . 6  ARG A CG  47  54.14 1.0 ?  6  A 46  -1.734  -5.087  5.684   1
+ATOM C CD  . ARG A 0 6  . 6  ARG A CD  48  12.1  1.0 ?  6  A 47  -2.661  -5.573  6.795   1
+ATOM N NE  . ARG A 0 6  . 6  ARG A NE  49  33.33 1.0 ?  6  A 48  -2.186  -6.817  7.397   1
+ATOM C CZ  . ARG A 0 6  . 6  ARG A CZ  50  64.52 1.0 ?  6  A 49  -2.677  -7.359  8.476   1
+ATOM N NH1 . ARG A 0 6  . 6  ARG A NH1 51  2.12  1.0 ?  6  A 50  -3.648  -6.798  9.119   1
+ATOM N NH2 . ARG A 0 6  . 6  ARG A NH2 52  22.35 1.0 +1 6  A 51  -2.178  -8.465  8.91    1
+ATOM N N   . PHE A 0 7  . 7  PHE A N   53  4.33  1.0 ?  7  A 52  0.496   -7.173  1.868   1
+ATOM C CA  . PHE A 0 7  . 7  PHE A CA  54  30.45 1.0 ?  7  A 53  0.604   -8.228  0.851   1
+ATOM C C   . PHE A 0 7  . 7  PHE A C   55  42.31 1.0 ?  7  A 54  0.666   -9.618  1.499   1
+ATOM O O   . PHE A 0 7  . 7  PHE A O   56  40.14 1.0 ?  7  A 55  1.505   -9.874  2.361   1
+ATOM C CB  . PHE A 0 7  . 7  PHE A CB  57  53.54 1.0 ?  7  A 56  1.849   -8.018  -0.029  1
+ATOM C CG  . PHE A 0 7  . 7  PHE A CG  58  3.42  1.0 ?  7  A 57  1.724   -6.896  -1.033  1
+ATOM C CD1 . PHE A 0 7  . 7  PHE A CD1 59  21.02 1.0 ?  7  A 58  1.086   -7.108  -2.249  1
+ATOM C CD2 . PHE A 0 7  . 7  PHE A CD2 60  52.44 1.0 ?  7  A 59  2.256   -5.64   -0.772  1
+ATOM C CE1 . PHE A 0 7  . 7  PHE A CE1 61  2.22  1.0 ?  7  A 60  0.98    -6.093  -3.18   1
+ATOM C CE2 . PHE A 0 7  . 7  PHE A CE2 62  65.35 1.0 ?  7  A 61  2.151   -4.622  -1.701  1
+ATOM C CZ  . PHE A 0 7  . 7  PHE A CZ  63  2.42  1.0 ?  7  A 62  1.513   -4.849  -2.906  1
+ATOM N N   . LYS A 0 28 . 28 LYS A N   229 14.34 1.0 ?  28 A 63  10.257  8.427   -5.543  1
+ATOM C CA  . LYS A 0 28 . 28 LYS A CA  230 33.04 1.0 ?  28 A 64  9.973   9.682   -6.255  1
+ATOM C C   . LYS A 0 28 . 28 LYS A C   231 61.42 1.0 ?  28 A 65  9.06    10.605  -5.431  1
+ATOM O O   . LYS A 0 28 . 28 LYS A O   232 71.1  1.0 ?  28 A 66  8.932   11.789  -5.73   1
+ATOM C CB  . LYS A 0 28 . 28 LYS A CB  233 21.44 1.0 ?  28 A 67  9.323   9.403   -7.622  1
+ATOM C CG  . LYS A 0 28 . 28 LYS A CG  234 1.21  1.0 ?  28 A 68  10.271  8.821   -8.673  1
+ATOM C CD  . LYS A 0 28 . 28 LYS A CD  235 2.43  1.0 ?  28 A 69  10.727  7.405   -8.334  1
+ATOM C CE  . LYS A 0 28 . 28 LYS A CE  236 23.55 1.0 ?  28 A 70  11.673  6.85    -9.392  1
+ATOM N NZ  . LYS A 0 28 . 28 LYS A NZ  237 61.31 1.0 +1 28 A 71  12.072  5.447   -9.105  1
+ATOM N N   . PHE A 0 29 . 29 PHE A N   238 15.12 1.0 ?  29 A 72  8.427   10.056  -4.397  1
+ATOM C CA  . PHE A 0 29 . 29 PHE A CA  239 13.31 1.0 ?  29 A 73  7.516   10.826  -3.544  1
+ATOM C C   . PHE A 0 29 . 29 PHE A C   240 20.31 1.0 ?  29 A 74  8.111   11.026  -2.142  1
+ATOM O O   . PHE A 0 29 . 29 PHE A O   241 0.4   1.0 ?  29 A 75  8.859   10.18   -1.646  1
+ATOM C CB  . PHE A 0 29 . 29 PHE A CB  242 14.1  1.0 ?  29 A 76  6.161   10.109  -3.445  1
+ATOM C CG  . PHE A 0 29 . 29 PHE A CG  243 20.15 1.0 ?  29 A 77  5.556   9.784   -4.79   1
+ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 244 32.13 1.0 ?  29 A 78  4.984   10.779  -5.571  1
+ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 245 71.53 1.0 ?  29 A 79  5.564   8.482   -5.276  1
+ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 246 71.14 1.0 ?  29 A 80  4.436   10.485  -6.805  1
+ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 247 72.12 1.0 ?  29 A 81  5.016   8.185   -6.508  1
+ATOM C CZ  . PHE A 0 29 . 29 PHE A CZ  248 23.22 1.0 ?  29 A 82  4.452   9.186   -7.274  1
+ATOM N N   . ALA A 0 30 . 30 ALA A N   249 42.43 1.0 ?  30 A 83  7.771   12.141  -1.499  1
+ATOM C CA  . ALA A 0 30 . 30 ALA A CA  250 61.3  1.0 ?  30 A 84  8.266   12.436  -0.148  1
+ATOM C C   . ALA A 0 30 . 30 ALA A C   251 2.4   1.0 ?  30 A 85  7.498   11.64   0.922   1
+ATOM O O   . ALA A 0 30 . 30 ALA A O   252 24.03 1.0 ?  30 A 86  6.888   12.211  1.831   1
+ATOM C CB  . ALA A 0 30 . 30 ALA A CB  253 33.53 1.0 ?  30 A 87  8.175   13.934  0.124   1
+ATOM N N   . GLY A 0 31 . 31 GLY A N   254 21.44 1.0 ?  31 A 88  7.525   10.314  0.798   1
+ATOM C CA  . GLY A 0 31 . 31 GLY A CA  255 1.32  1.0 ?  31 A 89  6.832   9.44    1.74    1
+ATOM C C   . GLY A 0 31 . 31 GLY A C   256 62.21 1.0 ?  31 A 90  7.726   8.314   2.249   1
+ATOM O O   . GLY A 0 31 . 31 GLY A O   257 75.55 1.0 ?  31 A 91  8.403   7.648   1.464   1
+ATOM N N   . THR A 0 32 . 32 THR A N   258 21.33 1.0 ?  32 A 92  7.725   8.094   3.56    1
+ATOM C CA  . THR A 0 32 . 32 THR A CA  259 63.51 1.0 ?  32 A 93  8.606   7.094   4.179   1
+ATOM C C   . THR A 0 32 . 32 THR A C   260 62.45 1.0 ?  32 A 94  7.974   5.693   4.16    1
+ATOM O O   . THR A 0 32 . 32 THR A O   261 31.21 1.0 ?  32 A 95  6.928   5.464   4.767   1
+ATOM C CB  . THR A 0 32 . 32 THR A CB  262 33.44 1.0 ?  32 A 96  8.949   7.477   5.642   1
+ATOM O OG1 . THR A 0 32 . 32 THR A OG1 263 22.3  1.0 ?  32 A 97  9.44    8.831   5.693   1
+ATOM C CG2 . THR A 0 32 . 32 THR A CG2 264 55.32 1.0 ?  32 A 98  10.001  6.538   6.22    1
+ATOM N N   . VAL A 0 33 . 33 VAL A N   265 11.12 1.0 ?  33 A 99  8.624   4.755   3.47    1
+ATOM C CA  . VAL A 0 33 . 33 VAL A CA  266 62.52 1.0 ?  33 A 100 8.092   3.396   3.318   1
+ATOM C C   . VAL A 0 33 . 33 VAL A C   267 55.24 1.0 ?  33 A 101 8.612   2.45    4.413   1
+ATOM O O   . VAL A 0 33 . 33 VAL A O   268 50.25 1.0 ?  33 A 102 9.79    2.08    4.433   1
+ATOM C CB  . VAL A 0 33 . 33 VAL A CB  269 64.45 1.0 ?  33 A 103 8.448   2.809   1.929   1
+ATOM C CG1 . VAL A 0 33 . 33 VAL A CG1 270 63.51 1.0 ?  33 A 104 7.858   1.409   1.755   1
+ATOM C CG2 . VAL A 0 33 . 33 VAL A CG2 271 42.32 1.0 ?  33 A 105 7.975   3.741   0.816   1
+ATOM N N   . THR A 0 34 . 34 THR A N   272 11.53 1.0 ?  34 A 106 7.724   2.059   5.321   1
+ATOM C CA  . THR A 0 34 . 34 THR A CA  273 52.32 1.0 ?  34 A 107 8.052   1.087   6.373   1
+ATOM C C   . THR A 0 34 . 34 THR A C   274 60.03 1.0 ?  34 A 108 7.26    -0.208  6.161   1
+ATOM O O   . THR A 0 34 . 34 THR A O   275 31.21 1.0 ?  34 A 109 6.19    -0.185  5.558   1
+ATOM C CB  . THR A 0 34 . 34 THR A CB  276 42.34 1.0 ?  34 A 110 7.73    1.637   7.789   1
+ATOM O OG1 . THR A 0 34 . 34 THR A OG1 277 73.13 1.0 ?  34 A 111 6.31    1.741   7.976   1
+ATOM C CG2 . THR A 0 34 . 34 THR A CG2 278 10.55 1.0 ?  34 A 112 8.368   3.003   8.01    1
+ATOM N N   . TYR A 0 35 . 35 TYR A N   279 64.41 1.0 ?  35 A 113 7.779   -1.338  6.637   1
+ATOM C CA  . TYR A 0 35 . 35 TYR A CA  280 40.55 1.0 ?  35 A 114 7.065   -2.617  6.497   1
+ATOM C C   . TYR A 0 35 . 35 TYR A C   281 2.3   1.0 ?  35 A 115 7.488   -3.65   7.553   1
+ATOM O O   . TYR A 0 35 . 35 TYR A O   282 31.23 1.0 ?  35 A 116 8.627   -3.655  8.027   1
+ATOM C CB  . TYR A 0 35 . 35 TYR A CB  283 55.12 1.0 ?  35 A 117 7.249   -3.192  5.08    1
+ATOM C CG  . TYR A 0 35 . 35 TYR A CG  284 13.22 1.0 ?  35 A 118 8.691   -3.425  4.663   1
+ATOM C CD1 . TYR A 0 35 . 35 TYR A CD1 285 12.23 1.0 ?  35 A 119 9.437   -2.412  4.068   1
+ATOM C CD2 . TYR A 0 35 . 35 TYR A CD2 286 70.12 1.0 ?  35 A 120 9.302   -4.662  4.853   1
+ATOM C CE1 . TYR A 0 35 . 35 TYR A CE1 287 52.41 1.0 ?  35 A 121 10.746  -2.624  3.678   1
+ATOM C CE2 . TYR A 0 35 . 35 TYR A CE2 288 53.13 1.0 ?  35 A 122 10.609  -4.881  4.464   1
+ATOM C CZ  . TYR A 0 35 . 35 TYR A CZ  289 53.5  1.0 ?  35 A 123 11.326  -3.859  3.879   1
+ATOM O OH  . TYR A 0 35 . 35 TYR A OH  290 73.4  1.0 ?  35 A 124 12.629  -4.073  3.482   1
+ATOM N N   . THR A 0 36 . 36 THR A N   291 31.53 1.0 ?  36 A 125 6.546   -4.511  7.925   1
+ATOM C CA  . THR A 0 36 . 36 THR A CA  292 1.25  1.0 ?  36 A 126 6.804   -5.615  8.859   1
+ATOM C C   . THR A 0 36 . 36 THR A C   293 35.22 1.0 ?  36 A 127 6.276   -6.941  8.295   1
+ATOM O O   . THR A 0 36 . 36 THR A O   294 70.03 1.0 ?  36 A 128 5.111   -7.04   7.906   1
+ATOM C CB  . THR A 0 36 . 36 THR A CB  295 14.14 1.0 ?  36 A 129 6.14    -5.366  10.236  1
+ATOM O OG1 . THR A 0 36 . 36 THR A OG1 296 3.04  1.0 ?  36 A 130 4.728   -5.172  10.076  1
+ATOM C CG2 . THR A 0 36 . 36 THR A CG2 297 70.21 1.0 ?  36 A 131 6.744   -4.145  10.928  1
+ATOM N N   . LEU A 0 37 . 37 LEU A N   298 32.51 1.0 ?  37 A 132 7.138   -7.954  8.236   1
+ATOM C CA  . LEU A 0 37 . 37 LEU A CA  299 54.12 1.0 ?  37 A 133 6.742   -9.277  7.735   1
+ATOM C C   . LEU A 0 37 . 37 LEU A C   300 45.21 1.0 ?  37 A 134 6.409   -10.228 8.898   1
+ATOM O O   . LEU A 0 37 . 37 LEU A O   301 72.31 1.0 ?  37 A 135 7.303   -10.801 9.528   1
+ATOM C CB  . LEU A 0 37 . 37 LEU A CB  302 52.02 1.0 ?  37 A 136 7.857   -9.867  6.853   1
+ATOM C CG  . LEU A 0 37 . 37 LEU A CG  303 22.11 1.0 ?  37 A 137 7.547   -11.23  6.209   1
+ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 304 44.41 1.0 ?  37 A 138 6.308   -11.148 5.319   1
+ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 305 2.15  1.0 ?  37 A 139 8.751   -11.732 5.41    1
+ATOM N N   . ASP A 0 38 . 38 ASP A N   306 13.13 1.0 ?  38 A 140 5.118   -10.388 9.184   1
+ATOM C CA  . ASP A 0 38 . 38 ASP A CA  307 5.11  1.0 ?  38 A 141 4.663   -11.224 10.298  1
+ATOM C C   . ASP A 0 38 . 38 ASP A C   308 5.43  1.0 ?  38 A 142 4.061   -12.544 9.782   1
+ATOM O O   . ASP A 0 38 . 38 ASP A O   309 54.31 1.0 ?  38 A 143 2.958   -12.566 9.233   1
+ATOM C CB  . ASP A 0 38 . 38 ASP A CB  310 72.04 1.0 ?  38 A 144 3.638   -10.45  11.138  1
+ATOM C CG  . ASP A 0 38 . 38 ASP A CG  311 13.01 1.0 ?  38 A 145 3.251   -11.181 12.414  1
+ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 312 32.41 1.0 ?  38 A 146 4.085   -11.251 13.342  1
+ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 313 11.33 1.0 ?  38 A 147 2.118   -11.696 12.498  1
+ATOM N N   . GLY A 0 39 . 39 GLY A N   314 22.44 1.0 ?  39 A 148 4.796   -13.642 9.957   1
+ATOM C CA  . GLY A 0 39 . 39 GLY A CA  315 63.33 1.0 ?  39 A 149 4.362   -14.935 9.427   1
+ATOM C C   . GLY A 0 39 . 39 GLY A C   316 14.11 1.0 ?  39 A 150 4.217   -14.92  7.906   1
+ATOM O O   . GLY A 0 39 . 39 GLY A O   317 43.35 1.0 ?  39 A 151 5.207   -14.795 7.184   1
+ATOM N N   . ASN A 0 40 . 40 ASN A N   318 72.22 1.0 ?  40 A 152 2.987   -15.049 7.416   1
+ATOM C CA  . ASN A 0 40 . 40 ASN A CA  319 24.32 1.0 ?  40 A 153 2.709   -14.907 5.985   1
+ATOM C C   . ASN A 0 40 . 40 ASN A C   320 44.11 1.0 ?  40 A 154 1.802   -13.689 5.739   1
+ATOM O O   . ASN A 0 40 . 40 ASN A O   321 33.53 1.0 ?  40 A 155 0.608   -13.83  5.475   1
+ATOM C CB  . ASN A 0 40 . 40 ASN A CB  322 71.13 1.0 ?  40 A 156 2.069   -16.184 5.427   1
+ATOM C CG  . ASN A 0 40 . 40 ASN A CG  323 30.3  1.0 ?  40 A 157 1.959   -16.183 3.909   1
+ATOM O OD1 . ASN A 0 40 . 40 ASN A OD1 324 22.21 1.0 ?  40 A 158 1.786   -15.148 3.276   1
+ATOM N ND2 . ASN A 0 40 . 40 ASN A ND2 325 52.31 1.0 ?  40 A 159 2.056   -17.35  3.313   1
+ATOM N N   . ASP A 0 41 . 41 ASP A N   326 23.02 1.0 ?  41 A 160 2.381   -12.502 5.892   1
+ATOM C CA  . ASP A 0 41 . 41 ASP A CA  327 5.22  1.0 ?  41 A 161 1.687   -11.235 5.63    1
+ATOM C C   . ASP A 0 41 . 41 ASP A C   328 5.12  1.0 ?  41 A 162 2.665   -10.059 5.806   1
+ATOM O O   . ASP A 0 41 . 41 ASP A O   329 63.45 1.0 ?  41 A 163 3.284   -9.899  6.861   1
+ATOM C CB  . ASP A 0 41 . 41 ASP A CB  330 13.3  1.0 ?  41 A 164 0.473   -11.078 6.564   1
+ATOM C CG  . ASP A 0 41 . 41 ASP A CG  331 22.14 1.0 ?  41 A 165 -0.406  -9.891  6.197   1
+ATOM O OD1 . ASP A 0 41 . 41 ASP A OD1 332 3.51  1.0 ?  41 A 166 -1.189  -9.997  5.228   1
+ATOM O OD2 . ASP A 0 41 . 41 ASP A OD2 333 53.02 1.0 ?  41 A 167 -0.331  -8.857  6.885   1
+ATOM N N   . LEU A 0 42 . 42 LEU A N   334 30.15 1.0 ?  42 A 168 2.824   -9.266  4.753   1
+ATOM C CA  . LEU A 0 42 . 42 LEU A CA  335 30.21 1.0 ?  42 A 169 3.75    -8.13   4.76    1
+ATOM C C   . LEU A 0 42 . 42 LEU A C   336 72.01 1.0 ?  42 A 170 2.992   -6.802  4.886   1
+ATOM O O   . LEU A 0 42 . 42 LEU A O   337 5.4   1.0 ?  42 A 171 2.431   -6.301  3.91    1
+ATOM C CB  . LEU A 0 42 . 42 LEU A CB  338 42.4  1.0 ?  42 A 172 4.596   -8.135  3.476   1
+ATOM C CG  . LEU A 0 42 . 42 LEU A CG  339 71.44 1.0 ?  42 A 173 5.642   -7.011  3.359   1
+ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 340 11.55 1.0 ?  42 A 174 6.664   -7.099  4.49    1
+ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 341 40.3  1.0 ?  42 A 175 6.333   -7.056  1.995   1
+ATOM N N   . GLU A 0 43 . 43 GLU A N   342 63.14 1.0 ?  43 A 176 2.973   -6.243  6.091   1
+ATOM C CA  . GLU A 0 43 . 43 GLU A CA  343 5.25  1.0 ?  43 A 177 2.282   -4.978  6.349   1
+ATOM C C   . GLU A 0 43 . 43 GLU A C   344 14.12 1.0 ?  43 A 178 3.182   -3.778  6.015   1
+ATOM O O   . GLU A 0 43 . 43 GLU A O   345 75.2  1.0 ?  43 A 179 4.11    -3.46   6.759   1
+ATOM C CB  . GLU A 0 43 . 43 GLU A CB  346 64.21 1.0 ?  43 A 180 1.833   -4.919  7.818   1
+ATOM C CG  . GLU A 0 43 . 43 GLU A CG  347 23.3  1.0 ?  43 A 181 0.892   -6.055  8.216   1
+ATOM C CD  . GLU A 0 43 . 43 GLU A CD  348 30.01 1.0 ?  43 A 182 0.405   -5.95   9.652   1
+ATOM O OE1 . GLU A 0 43 . 43 GLU A OE1 349 53.21 1.0 ?  43 A 183 -0.383  -5.025  9.953   1
+ATOM O OE2 . GLU A 0 43 . 43 GLU A OE2 350 12.35 1.0 ?  43 A 184 0.804   -6.785  10.49   1
+ATOM N N   . ILE A 0 44 . 44 ILE A N   351 74.41 1.0 ?  44 A 185 2.911   -3.126  4.885   1
+ATOM C CA  . ILE A 0 44 . 44 ILE A CA  352 64.25 1.0 ?  44 A 186 3.711   -1.981  4.433   1
+ATOM C C   . ILE A 0 44 . 44 ILE A C   353 63.33 1.0 ?  44 A 187 3.034   -0.643  4.772   1
+ATOM O O   . ILE A 0 44 . 44 ILE A O   354 41.54 1.0 ?  44 A 188 2.034   -0.275  4.162   1
+ATOM C CB  . ILE A 0 44 . 44 ILE A CB  355 41.15 1.0 ?  44 A 189 3.941   -2.04   2.9     1
+ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 356 32.13 1.0 ?  44 A 190 4.495   -3.414  2.486   1
+ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 357 72.33 1.0 ?  44 A 191 4.882   -0.919  2.454   1
+ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 358 63.44 1.0 ?  44 A 192 4.621   -3.596  0.988   1
+ATOM N N   . ARG A 0 45 . 45 ARG A N   359 41.23 1.0 ?  45 A 193 3.59    0.094   5.727   1
+ATOM C CA  . ARG A 0 45 . 45 ARG A CA  360 55.03 1.0 ?  45 A 194 3.054   1.412   6.091   1
+ATOM C C   . ARG A 0 45 . 45 ARG A C   361 44.2  1.0 ?  45 A 195 3.846   2.547   5.426   1
+ATOM O O   . ARG A 0 45 . 45 ARG A O   362 62.02 1.0 ?  45 A 196 4.98    2.844   5.809   1
+ATOM C CB  . ARG A 0 45 . 45 ARG A CB  363 41.1  1.0 ?  45 A 197 3.043   1.596   7.62    1
+ATOM C CG  . ARG A 0 45 . 45 ARG A CG  364 32.21 1.0 ?  45 A 198 2.767   3.037   8.064   1
+ATOM C CD  . ARG A 0 45 . 45 ARG A CD  365 54.44 1.0 ?  45 A 199 2.311   3.113   9.515   1
+ATOM N NE  . ARG A 0 45 . 45 ARG A NE  366 41.4  1.0 ?  45 A 200 0.968   2.562   9.678   1
+ATOM C CZ  . ARG A 0 45 . 45 ARG A CZ  367 14.33 1.0 ?  45 A 201 0.293   2.556   10.792  1
+ATOM N NH1 . ARG A 0 45 . 45 ARG A NH1 368 2.35  1.0 ?  45 A 202 0.815   3.013   11.887  1
+ATOM N NH2 . ARG A 0 45 . 45 ARG A NH2 369 53.02 1.0 +1 45 A 203 -0.909  2.079   10.803  1
+ATOM N N   . ILE A 0 46 . 46 ILE A N   370 73.34 1.0 ?  46 A 204 3.245   3.168   4.415   1
+ATOM C CA  . ILE A 0 46 . 46 ILE A CA  371 5.32  1.0 ?  46 A 205 3.839   4.338   3.767   1
+ATOM C C   . ILE A 0 46 . 46 ILE A C   372 34.13 1.0 ?  46 A 206 3.34    5.63    4.437   1
+ATOM O O   . ILE A 0 46 . 46 ILE A O   373 13.2  1.0 ?  46 A 207 2.157   5.976   4.351   1
+ATOM C CB  . ILE A 0 46 . 46 ILE A CB  374 11.13 1.0 ?  46 A 208 3.515   4.376   2.252   1
+ATOM C CG1 . ILE A 0 46 . 46 ILE A CG1 375 53.35 1.0 ?  46 A 209 3.915   3.046   1.585   1
+ATOM C CG2 . ILE A 0 46 . 46 ILE A CG2 376 21.12 1.0 ?  46 A 210 4.232   5.551   1.582   1
+ATOM C CD1 . ILE A 0 46 . 46 ILE A CD1 377 73.2  1.0 ?  46 A 211 3.619   2.985   0.101   1
+ATOM N N   . THR A 0 47 . 47 THR A N   378 3.35  1.0 ?  47 A 212 4.245   6.326   5.117   1
+ATOM C CA  . THR A 0 47 . 47 THR A CA  379 40.34 1.0 ?  47 A 213 3.897   7.532   5.878   1
+ATOM C C   . THR A 0 47 . 47 THR A C   380 2.24  1.0 ?  47 A 214 4.083   8.809   5.048   1
+ATOM O O   . THR A 0 47 . 47 THR A O   381 24.0  1.0 ?  47 A 215 5.189   9.107   4.59    1
+ATOM C CB  . THR A 0 47 . 47 THR A CB  382 44.01 1.0 ?  47 A 216 4.759   7.642   7.162   1
+ATOM O OG1 . THR A 0 47 . 47 THR A OG1 383 43.14 1.0 ?  47 A 217 4.585   6.47    7.971   1
+ATOM C CG2 . THR A 0 47 . 47 THR A CG2 384 1.2   1.0 ?  47 A 218 4.393   8.88    7.98    1
+ATOM N N   . GLY A 0 48 . 48 GLY A N   385 10.31 1.0 ?  48 A 219 2.999   9.564   4.867   1
+ATOM C CA  . GLY A 0 48 . 48 GLY A CA  386 72.24 1.0 ?  48 A 220 3.07    10.843  4.165   1
+ATOM C C   . GLY A 0 48 . 48 GLY A C   387 72.41 1.0 ?  48 A 221 2.781   10.745  2.669   1
+ATOM O O   . GLY A 0 48 . 48 GLY A O   388 55.0  1.0 ?  48 A 222 3.656   11.003  1.84    1
+ATOM N N   . VAL A 0 49 . 49 VAL A N   389 21.23 1.0 ?  49 A 223 1.551   10.377  2.317   1
+ATOM C CA  . VAL A 0 49 . 49 VAL A CA  390 15.53 1.0 ?  49 A 224 1.141   10.295  0.908   1
+ATOM C C   . VAL A 0 49 . 49 VAL A C   391 11.33 1.0 ?  49 A 225 -0.069  11.199  0.608   1
+ATOM O O   . VAL A 0 49 . 49 VAL A O   392 60.23 1.0 ?  49 A 226 -1.018  11.26   1.388   1
+ATOM C CB  . VAL A 0 49 . 49 VAL A CB  393 32.3  1.0 ?  49 A 227 0.806   8.837   0.491   1
+ATOM C CG1 . VAL A 0 49 . 49 VAL A CG1 394 74.54 1.0 ?  49 A 228 2.069   7.983   0.453   1
+ATOM C CG2 . VAL A 0 49 . 49 VAL A CG2 395 13.52 1.0 ?  49 A 229 -0.231  8.221   1.432   1
+ATOM N N   . PRO A 0 50 . 50 PRO A N   396 21.25 1.0 ?  50 A 230 -0.043  11.931  -0.527  1
+ATOM C CA  . PRO A 0 50 . 50 PRO A CA  397 63.22 1.0 ?  50 A 231 -1.179  12.758  -0.963  1
+ATOM C C   . PRO A 0 50 . 50 PRO A C   398 4.02  1.0 ?  50 A 232 -2.296  11.924  -1.623  1
+ATOM O O   . PRO A 0 50 . 50 PRO A O   399 51.33 1.0 ?  50 A 233 -2.036  10.886  -2.236  1
+ATOM C CB  . PRO A 0 50 . 50 PRO A CB  400 41.0  1.0 ?  50 A 234 -0.536  13.716  -1.972  1
+ATOM C CG  . PRO A 0 50 . 50 PRO A CG  401 12.1  1.0 ?  50 A 235 0.604   12.944  -2.551  1
+ATOM C CD  . PRO A 0 50 . 50 PRO A CD  402 73.14 1.0 ?  50 A 236 1.101   12.028  -1.457  1
+ATOM N N   . GLU A 0 51 . 51 GLU A N   403 3.43  1.0 ?  51 A 237 -3.54   12.393  -1.51   1
+ATOM C CA  . GLU A 0 51 . 51 GLU A CA  404 40.15 1.0 ?  51 A 238 -4.708  11.64   -1.996  1
+ATOM C C   . GLU A 0 51 . 51 GLU A C   405 53.45 1.0 ?  51 A 239 -4.65   11.357  -3.509  1
+ATOM O O   . GLU A 0 51 . 51 GLU A O   406 44.05 1.0 ?  51 A 240 -5.162  10.338  -3.974  1
+ATOM C CB  . GLU A 0 51 . 51 GLU A CB  407 35.23 1.0 ?  51 A 241 -6.007  12.376  -1.638  1
+ATOM C CG  . GLU A 0 51 . 51 GLU A CG  408 64.23 1.0 ?  51 A 242 -6.106  13.789  -2.201  1
+ATOM C CD  . GLU A 0 51 . 51 GLU A CD  409 31.3  1.0 ?  51 A 243 -7.379  14.501  -1.769  1
+ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 410 33.05 1.0 ?  51 A 244 -8.415  14.36   -2.458  1
+ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 411 13.41 1.0 ?  51 A 245 -7.35   15.21   -0.74   1
+ATOM N N   . GLN A 0 52 . 52 GLN A N   412 71.23 1.0 ?  52 A 246 -4.022  12.251  -4.275  1
+ATOM C CA  . GLN A 0 52 . 52 GLN A CA  413 72.51 1.0 ?  52 A 247 -3.869  12.041  -5.724  1
+ATOM C C   . GLN A 0 52 . 52 GLN A C   414 35.43 1.0 ?  52 A 248 -3.007  10.798  -6.022  1
+ATOM O O   . GLN A 0 52 . 52 GLN A O   415 74.42 1.0 ?  52 A 249 -3.367  9.961   -6.853  1
+ATOM C CB  . GLN A 0 52 . 52 GLN A CB  416 64.43 1.0 ?  52 A 250 -3.263  13.287  -6.396  1
+ATOM C CG  . GLN A 0 52 . 52 GLN A CG  417 5.31  1.0 ?  52 A 251 -1.88   13.675  -5.875  1
+ATOM C CD  . GLN A 0 52 . 52 GLN A CD  418 40.31 1.0 ?  52 A 252 -1.268  14.855  -6.618  1
+ATOM O OE1 . GLN A 0 52 . 52 GLN A OE1 419 71.04 1.0 ?  52 A 253 -1.525  15.068  -7.798  1
+ATOM N NE2 . GLN A 0 52 . 52 GLN A NE2 420 44.23 1.0 ?  52 A 254 -0.457  15.636  -5.931  1
+ATOM N N   . VAL A 0 53 . 53 VAL A N   421 51.43 1.0 ?  53 A 255 -1.885  10.669  -5.315  1
+ATOM C CA  . VAL A 0 53 . 53 VAL A CA  422 2.42  1.0 ?  53 A 256 -0.972  9.535   -5.505  1
+ATOM C C   . VAL A 0 53 . 53 VAL A C   423 53.14 1.0 ?  53 A 257 -1.518  8.265   -4.83   1
+ATOM O O   . VAL A 0 53 . 53 VAL A O   424 63.54 1.0 ?  53 A 258 -1.234  7.147   -5.263  1
+ATOM C CB  . VAL A 0 53 . 53 VAL A CB  425 55.32 1.0 ?  53 A 259 0.441   9.858   -4.952  1
+ATOM C CG1 . VAL A 0 53 . 53 VAL A CG1 426 12.41 1.0 ?  53 A 260 1.397   8.684   -5.149  1
+ATOM C CG2 . VAL A 0 53 . 53 VAL A CG2 427 34.12 1.0 ?  53 A 261 0.999   11.121  -5.606  1
+ATOM N N   . ARG A 0 54 . 54 ARG A N   428 11.33 1.0 ?  54 A 262 -2.315  8.451   -3.772  1
+ATOM C CA  . ARG A 0 54 . 54 ARG A CA  429 45.33 1.0 ?  54 A 263 -2.984  7.336   -3.085  1
+ATOM C C   . ARG A 0 54 . 54 ARG A C   430 51.31 1.0 ?  54 A 264 -3.695  6.411   -4.088  1
+ATOM O O   . ARG A 0 54 . 54 ARG A O   431 71.43 1.0 ?  54 A 265 -3.66   5.186   -3.961  1
+ATOM C CB  . ARG A 0 54 . 54 ARG A CB  432 42.32 1.0 ?  54 A 266 -4.001  7.883   -2.071  1
+ATOM C CG  . ARG A 0 54 . 54 ARG A CG  433 1.32  1.0 ?  54 A 267 -4.752  6.806   -1.285  1
+ATOM C CD  . ARG A 0 54 . 54 ARG A CD  434 65.22 1.0 ?  54 A 268 -5.822  7.408   -0.375  1
+ATOM N NE  . ARG A 0 54 . 54 ARG A NE  435 34.24 1.0 ?  54 A 269 -6.876  8.091   -1.132  1
+ATOM C CZ  . ARG A 0 54 . 54 ARG A CZ  436 2.41  1.0 ?  54 A 270 -7.487  9.178   -0.738  1
+ATOM N NH1 . ARG A 0 54 . 54 ARG A NH1 437 11.12 1.0 ?  54 A 271 -7.176  9.751   0.381   1
+ATOM N NH2 . ARG A 0 54 . 54 ARG A NH2 438 13.32 1.0 +1 54 A 272 -8.413  9.702   -1.474  1
+ATOM N N   . LYS A 0 55 . 55 LYS A N   439 31.44 1.0 ?  55 A 273 -4.337  7.019   -5.083  1
+ATOM C CA  . LYS A 0 55 . 55 LYS A CA  440 60.35 1.0 ?  55 A 274 -5.023  6.28    -6.148  1
+ATOM C C   . LYS A 0 55 . 55 LYS A C   441 71.42 1.0 ?  55 A 275 -4.041  5.397   -6.938  1
+ATOM O O   . LYS A 0 55 . 55 LYS A O   442 41.42 1.0 ?  55 A 276 -4.256  4.195   -7.104  1
+ATOM C CB  . LYS A 0 55 . 55 LYS A CB  443 43.34 1.0 ?  55 A 277 -5.703  7.275   -7.1    1
+ATOM C CG  . LYS A 0 55 . 55 LYS A CG  444 30.13 1.0 ?  55 A 278 -6.583  8.304   -6.391  1
+ATOM C CD  . LYS A 0 55 . 55 LYS A CD  445 40.14 1.0 ?  55 A 279 -7.087  9.373   -7.355  1
+ATOM C CE  . LYS A 0 55 . 55 LYS A CE  446 12.23 1.0 ?  55 A 280 -7.789  10.511  -6.622  1
+ATOM N NZ  . LYS A 0 55 . 55 LYS A NZ  447 42.42 1.0 +1 55 A 281 -8.993  10.046  -5.886  1
+ATOM N N   . GLU A 0 56 . 56 GLU A N   448 42.21 1.0 ?  56 A 282 -2.954  6.011   -7.404  1
+ATOM C CA  . GLU A 0 56 . 56 GLU A CA  449 42.03 1.0 ?  56 A 283 -1.954  5.33    -8.235  1
+ATOM C C   . GLU A 0 56 . 56 GLU A C   450 23.13 1.0 ?  56 A 284 -1.281  4.162   -7.491  1
+ATOM O O   . GLU A 0 56 . 56 GLU A O   451 2.13  1.0 ?  56 A 285 -1.114  3.071   -8.048  1
+ATOM C CB  . GLU A 0 56 . 56 GLU A CB  452 52.33 1.0 ?  56 A 286 -0.9    6.347   -8.703  1
+ATOM C CG  . GLU A 0 56 . 56 GLU A CG  453 31.24 1.0 ?  56 A 287 -1.479  7.476   -9.559  1
+ATOM C CD  . GLU A 0 56 . 56 GLU A CD  454 75.33 1.0 ?  56 A 288 -0.455  8.552   -9.898  1
+ATOM O OE1 . GLU A 0 56 . 56 GLU A OE1 455 60.04 1.0 ?  56 A 289 0.437   8.293   -10.74  1
+ATOM O OE2 . GLU A 0 56 . 56 GLU A OE2 456 65.2  1.0 ?  56 A 290 -0.534  9.661   -9.329  1
+ATOM N N   . LEU A 0 57 . 57 LEU A N   457 70.34 1.0 ?  57 A 291 -0.901  4.389   -6.236  1
+ATOM C CA  . LEU A 0 57 . 57 LEU A CA  458 20.22 1.0 ?  57 A 292 -0.264  3.345   -5.42   1
+ATOM C C   . LEU A 0 57 . 57 LEU A C   459 20.22 1.0 ?  57 A 293 -1.244  2.206   -5.102  1
+ATOM O O   . LEU A 0 57 . 57 LEU A O   460 13.12 1.0 ?  57 A 294 -0.905  1.028   -5.231  1
+ATOM C CB  . LEU A 0 57 . 57 LEU A CB  461 64.33 1.0 ?  57 A 295 0.288   3.941   -4.113  1
+ATOM C CG  . LEU A 0 57 . 57 LEU A CG  462 71.41 1.0 ?  57 A 296 1.383   5.007   -4.283  1
+ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 463 63.45 1.0 ?  57 A 297 1.833   5.536   -2.924  1
+ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 464 42.42 1.0 ?  57 A 298 2.57    4.439   -5.059  1
+ATOM N N   . ALA A 0 58 . 58 ALA A N   465 45.14 1.0 ?  58 A 299 -2.463  2.563   -4.698  1
+ATOM C CA  . ALA A 0 58 . 58 ALA A CA  466 52.34 1.0 ?  58 A 300 -3.488  1.572   -4.353  1
+ATOM C C   . ALA A 0 58 . 58 ALA A C   467 73.44 1.0 ?  58 A 301 -3.855  0.701   -5.558  1
+ATOM O O   . ALA A 0 58 . 58 ALA A O   468 32.03 1.0 ?  58 A 302 -4.044  -0.509  -5.433  1
+ATOM C CB  . ALA A 0 58 . 58 ALA A CB  469 14.25 1.0 ?  58 A 303 -4.737  2.26    -3.807  1
+ATOM N N   . LYS A 0 59 . 59 LYS A N   470 44.02 1.0 ?  59 A 304 -3.942  1.326   -6.728  1
+ATOM C CA  . LYS A 0 59 . 59 LYS A CA  471 65.23 1.0 ?  59 A 305 -4.317  0.619   -7.95   1
+ATOM C C   . LYS A 0 59 . 59 LYS A C   472 61.15 1.0 ?  59 A 306 -3.195  -0.302  -8.451  1
+ATOM O O   . LYS A 0 59 . 59 LYS A O   473 61.2  1.0 ?  59 A 307 -3.463  -1.382  -8.985  1
+ATOM C CB  . LYS A 0 59 . 59 LYS A CB  474 32.32 1.0 ?  59 A 308 -4.729  1.617   -9.037  1
+ATOM C CG  . LYS A 0 59 . 59 LYS A CG  475 13.01 1.0 ?  59 A 309 -5.296  0.955   -10.291 1
+ATOM C CD  . LYS A 0 59 . 59 LYS A CD  476 51.33 1.0 ?  59 A 310 -6.275  1.871   -11.021 1
+ATOM C CE  . LYS A 0 59 . 59 LYS A CE  477 3.12  1.0 ?  59 A 311 -7.451  2.261   -10.128 1
+ATOM N NZ  . LYS A 0 59 . 59 LYS A NZ  478 41.43 1.0 +1 59 A 312 -8.125  1.069   -9.541  1
+ATOM N N   . GLU A 0 60 . 60 GLU A N   479 41.04 1.0 ?  60 A 313 -1.938  0.107   -8.275  1
+ATOM C CA  . GLU A 0 60 . 60 GLU A CA  480 33.4  1.0 ?  60 A 314 -0.819  -0.764  -8.646  1
+ATOM C C   . GLU A 0 60 . 60 GLU A C   481 53.34 1.0 ?  60 A 315 -0.705  -1.94   -7.669  1
+ATOM O O   . GLU A 0 60 . 60 GLU A O   482 14.14 1.0 ?  60 A 316 -0.303  -3.036  -8.052  1
+ATOM C CB  . GLU A 0 60 . 60 GLU A CB  483 65.21 1.0 ?  60 A 317 0.511   -0.002  -8.74   1
+ATOM C CG  . GLU A 0 60 . 60 GLU A CG  484 10.23 1.0 ?  60 A 318 1.656   -0.875  -9.265  1
+ATOM C CD  . GLU A 0 60 . 60 GLU A CD  485 1.11  1.0 ?  60 A 319 2.814   -0.078  -9.843  1
+ATOM O OE1 . GLU A 0 60 . 60 GLU A OE1 486 31.2  1.0 ?  60 A 320 2.556   0.872   -10.608 1
+ATOM O OE2 . GLU A 0 60 . 60 GLU A OE2 487 53.01 1.0 ?  60 A 321 3.986   -0.424  -9.575  1
+ATOM N N   . ALA A 0 61 . 61 ALA A N   488 10.32 1.0 ?  61 A 322 -1.07   -1.71   -6.406  1
+ATOM C CA  . ALA A 0 61 . 61 ALA A CA  489 72.3  1.0 ?  61 A 323 -1.175  -2.798  -5.425  1
+ATOM C C   . ALA A 0 61 . 61 ALA A C   490 41.42 1.0 ?  61 A 324 -2.137  -3.888  -5.93   1
+ATOM O O   . ALA A 0 61 . 61 ALA A O   491 33.51 1.0 ?  61 A 325 -1.846  -5.085  -5.837  1
+ATOM C CB  . ALA A 0 61 . 61 ALA A CB  492 30.0  1.0 ?  61 A 326 -1.64   -2.254  -4.076  1
+ATOM N N   . GLU A 0 62 . 62 GLU A N   493 4.12  1.0 ?  62 A 327 -3.279  -3.458  -6.476  1
+ATOM C CA  . GLU A 0 62 . 62 GLU A CA  494 33.23 1.0 ?  62 A 328 -4.22   -4.373  -7.139  1
+ATOM C C   . GLU A 0 62 . 62 GLU A C   495 1.24  1.0 ?  62 A 329 -3.524  -5.115  -8.295  1
+ATOM O O   . GLU A 0 62 . 62 GLU A O   496 32.32 1.0 ?  62 A 330 -3.595  -6.342  -8.405  1
+ATOM C CB  . GLU A 0 62 . 62 GLU A CB  497 15.01 1.0 ?  62 A 331 -5.427  -3.598  -7.7    1
+ATOM C CG  . GLU A 0 62 . 62 GLU A CG  498 52.35 1.0 ?  62 A 332 -6.193  -2.771  -6.671  1
+ATOM C CD  . GLU A 0 62 . 62 GLU A CD  499 34.04 1.0 ?  62 A 333 -7.406  -2.071  -7.276  1
+ATOM O OE1 . GLU A 0 62 . 62 GLU A OE1 500 13.23 1.0 ?  62 A 334 -8.491  -2.688  -7.316  1
+ATOM O OE2 . GLU A 0 62 . 62 GLU A OE2 501 44.54 1.0 ?  62 A 335 -7.275  -0.913  -7.739  1
+ATOM N N   . ARG A 0 63 . 63 ARG A N   502 4.41  1.0 ?  63 A 336 -2.853  -4.341  -9.148  1
+ATOM C CA  . ARG A 0 63 . 63 ARG A CA  503 2.54  1.0 ?  63 A 337 -2.112  -4.867  -10.306 1
+ATOM C C   . ARG A 0 63 . 63 ARG A C   504 23.41 1.0 ?  63 A 338 -1.114  -5.967  -9.886  1
+ATOM O O   . ARG A 0 63 . 63 ARG A O   505 2.13  1.0 ?  63 A 339 -1.075  -7.048  -10.477 1
+ATOM C CB  . ARG A 0 63 . 63 ARG A CB  506 12.44 1.0 ?  63 A 340 -1.373  -3.701  -10.987 1
+ATOM C CG  . ARG A 0 63 . 63 ARG A CG  507 32.2  1.0 ?  63 A 341 -0.742  -4.026  -12.338 1
+ATOM C CD  . ARG A 0 63 . 63 ARG A CD  508 5.32  1.0 ?  63 A 342 -1.788  -4.394  -13.388 1
+ATOM N NE  . ARG A 0 63 . 63 ARG A NE  509 71.53 1.0 ?  63 A 343 -1.255  -4.28   -14.747 1
+ATOM C CZ  . ARG A 0 63 . 63 ARG A CZ  510 14.02 1.0 ?  63 A 344 -1.485  -5.131  -15.707 1
+ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 511 72.33 1.0 ?  63 A 345 -2.136  -6.225  -15.475 1
+ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 512 35.2  1.0 +1 63 A 346 -1.023  -4.899  -16.895 1
+ATOM N N   . LEU A 0 64 . 64 LEU A N   513 4.31  1.0 ?  64 A 347 -0.321  -5.684  -8.851  1
+ATOM C CA  . LEU A 0 64 . 64 LEU A CA  514 2.33  1.0 ?  64 A 348 0.629   -6.655  -8.296  1
+ATOM C C   . LEU A 0 64 . 64 LEU A C   515 3.42  1.0 ?  64 A 349 -0.091  -7.935  -7.844  1
+ATOM O O   . LEU A 0 64 . 64 LEU A O   516 11.24 1.0 ?  64 A 350 0.288   -9.046  -8.218  1
+ATOM C CB  . LEU A 0 64 . 64 LEU A CB  517 20.54 1.0 ?  64 A 351 1.378   -6.029  -7.11   1
+ATOM C CG  . LEU A 0 64 . 64 LEU A CG  518 44.04 1.0 ?  64 A 352 2.267   -4.822  -7.457  1
+ATOM C CD1 . LEU A 0 64 . 64 LEU A CD1 519 4.52  1.0 ?  64 A 353 2.761   -4.126  -6.191  1
+ATOM C CD2 . LEU A 0 64 . 64 LEU A CD2 520 11.24 1.0 ?  64 A 354 3.446   -5.257  -8.325  1
+ATOM N N   . ALA A 0 65 . 65 ALA A N   521 22.02 1.0 ?  65 A 355 -1.147  -7.764  -7.051  1
+ATOM C CA  . ALA A 0 65 . 65 ALA A CA  522 42.2  1.0 ?  65 A 356 -1.946  -8.893  -6.559  1
+ATOM C C   . ALA A 0 65 . 65 ALA A C   523 22.03 1.0 ?  65 A 357 -2.56   -9.704  -7.71   1
+ATOM O O   . ALA A 0 65 . 65 ALA A O   524 30.4  1.0 ?  65 A 358 -2.844  -10.891 -7.56   1
+ATOM C CB  . ALA A 0 65 . 65 ALA A CB  525 44.44 1.0 ?  65 A 359 -3.04   -8.397  -5.623  1
+ATOM N N   . LYS A 0 66 . 66 LYS A N   526 64.34 1.0 ?  66 A 360 -2.776  -9.059  -8.853  1
+ATOM C CA  . LYS A 0 66 . 66 LYS A CA  527 60.33 1.0 ?  66 A 361 -3.298  -9.742  -10.041 1
+ATOM C C   . LYS A 0 66 . 66 LYS A C   528 44.21 1.0 ?  66 A 362 -2.221  -10.62  -10.705 1
+ATOM O O   . LYS A 0 66 . 66 LYS A O   529 54.15 1.0 ?  66 A 363 -2.386  -11.835 -10.812 1
+ATOM C CB  . LYS A 0 66 . 66 LYS A CB  530 34.21 1.0 ?  66 A 364 -3.856  -8.721  -11.046 1
+ATOM C CG  . LYS A 0 66 . 66 LYS A CG  531 55.5  1.0 ?  66 A 365 -5.143  -8.038  -10.585 1
+ATOM C CD  . LYS A 0 66 . 66 LYS A CD  532 74.04 1.0 ?  66 A 366 -6.3    -9.032  -10.467 1
+ATOM C CE  . LYS A 0 66 . 66 LYS A CE  533 45.11 1.0 ?  66 A 367 -7.601  -8.349  -10.053 1
+ATOM N NZ  . LYS A 0 66 . 66 LYS A NZ  534 31.51 1.0 +1 66 A 368 -7.55   -7.841  -8.656  1
+ATOM N N   . GLU A 0 67 . 67 GLU A N   535 12.42 1.0 ?  67 A 369 -1.113  -10.011 -11.133 1
+ATOM C CA  . GLU A 0 67 . 67 GLU A CA  536 51.44 1.0 ?  67 A 370 -0.017  -10.756 -11.78  1
+ATOM C C   . GLU A 0 67 . 67 GLU A C   537 65.43 1.0 ?  67 A 371 0.541   -11.876 -10.879 1
+ATOM O O   . GLU A 0 67 . 67 GLU A O   538 11.44 1.0 ?  67 A 372 0.934   -12.941 -11.368 1
+ATOM C CB  . GLU A 0 67 . 67 GLU A CB  539 35.22 1.0 ?  67 A 373 1.119   -9.807  -12.205 1
+ATOM C CG  . GLU A 0 67 . 67 GLU A CG  540 41.11 1.0 ?  67 A 374 0.933   -9.181  -13.59  1
+ATOM C CD  . GLU A 0 67 . 67 GLU A CD  541 72.31 1.0 ?  67 A 375 -0.304  -8.308  -13.7   1
+ATOM O OE1 . GLU A 0 67 . 67 GLU A OE1 542 21.22 1.0 ?  67 A 376 -0.22   -7.117  -13.353 1
+ATOM O OE2 . GLU A 0 67 . 67 GLU A OE2 543 15.43 1.0 ?  67 A 377 -1.359  -8.809  -14.149 1
+ATOM N N   . PHE A 0 68 . 68 PHE A N   544 3.33  1.0 ?  68 A 378 0.585   -11.638 -9.571  1
+ATOM C CA  . PHE A 0 68 . 68 PHE A CA  545 40.02 1.0 ?  68 A 379 1.06    -12.655 -8.624  1
+ATOM C C   . PHE A 0 68 . 68 PHE A C   546 42.13 1.0 ?  68 A 380 -0.099  -13.504 -8.067  1
+ATOM O O   . PHE A 0 68 . 68 PHE A O   547 4.35  1.0 ?  68 A 381 0.128   -14.476 -7.346  1
+ATOM C CB  . PHE A 0 68 . 68 PHE A CB  548 74.25 1.0 ?  68 A 382 1.832   -11.996 -7.473  1
+ATOM C CG  . PHE A 0 68 . 68 PHE A CG  549 51.15 1.0 ?  68 A 383 3.062   -11.249 -7.923  1
+ATOM C CD1 . PHE A 0 68 . 68 PHE A CD1 550 22.05 1.0 ?  68 A 384 4.148   -11.932 -8.454  1
+ATOM C CD2 . PHE A 0 68 . 68 PHE A CD2 551 44.23 1.0 ?  68 A 385 3.134   -9.868  -7.817  1
+ATOM C CE1 . PHE A 0 68 . 68 PHE A CE1 552 24.23 1.0 ?  68 A 386 5.276   -11.251 -8.869  1
+ATOM C CE2 . PHE A 0 68 . 68 PHE A CE2 553 24.13 1.0 ?  68 A 387 4.26    -9.183  -8.23   1
+ATOM C CZ  . PHE A 0 68 . 68 PHE A CZ  554 12.24 1.0 ?  68 A 388 5.331   -9.876  -8.758  1
+ATOM N N   . ASN A 0 69 . 69 ASN A N   555 14.0  1.0 ?  69 A 389 -1.339  -13.117 -8.396  1
+ATOM C CA  . ASN A 0 69 . 69 ASN A CA  556 45.02 1.0 ?  69 A 390 -2.549  -13.833 -7.945  1
+ATOM C C   . ASN A 0 69 . 69 ASN A C   557 14.14 1.0 ?  69 A 391 -2.629  -13.912 -6.403  1
+ATOM O O   . ASN A 0 69 . 69 ASN A O   558 15.35 1.0 ?  69 A 392 -3.42   -14.671 -5.839  1
+ATOM C CB  . ASN A 0 69 . 69 ASN A CB  559 0.14  1.0 ?  69 A 393 -2.598  -15.232 -8.584  1
+ATOM C CG  . ASN A 0 69 . 69 ASN A CG  560 71.55 1.0 ?  69 A 394 -3.933  -15.932 -8.383  1
+ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 561 35.42 1.0 ?  69 A 395 -4.881  -15.713 -9.129  1
+ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 562 62.03 1.0 ?  69 A 396 -4.014  -16.791 -7.39   1
+ATOM N N   . ILE A 0 70 . 70 ILE A N   563 51.44 1.0 ?  70 A 397 -1.835  -13.086 -5.727  1
+ATOM C CA  . ILE A 0 70 . 70 ILE A CA  564 65.15 1.0 ?  70 A 398 -1.777  -13.08  -4.261  1
+ATOM C C   . ILE A 0 70 . 70 ILE A C   565 31.23 1.0 ?  70 A 399 -2.846  -12.159 -3.65   1
+ATOM O O   . ILE A 0 70 . 70 ILE A O   566 52.42 1.0 ?  70 A 400 -3.563  -11.457 -4.364  1
+ATOM C CB  . ILE A 0 70 . 70 ILE A CB  567 43.11 1.0 ?  70 A 401 -0.377  -12.645 -3.752  1
+ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 568 61.24 1.0 ?  70 A 402 -0.041  -11.217 -4.223  1
+ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 569 30.34 1.0 ?  70 A 403 0.69    -13.64  -4.21   1
+ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 570 51.11 1.0 ?  70 A 404 1.308   -10.715 -3.749  1
+ATOM N N   . THR A 0 71 . 71 THR A N   571 22.03 1.0 ?  71 A 405 -2.941  -12.169 -2.322  1
+ATOM C CA  . THR A 0 71 . 71 THR A CA  572 31.14 1.0 ?  71 A 406 -3.922  -11.35  -1.598  1
+ATOM C C   . THR A 0 71 . 71 THR A C   573 45.13 1.0 ?  71 A 407 -3.347  -9.971  -1.247  1
+ATOM O O   . THR A 0 71 . 71 THR A O   574 64.41 1.0 ?  71 A 408 -2.19   -9.862  -0.842  1
+ATOM C CB  . THR A 0 71 . 71 THR A CB  575 75.41 1.0 ?  71 A 409 -4.363  -12.044 -0.283  1
+ATOM O OG1 . THR A 0 71 . 71 THR A OG1 576 20.14 1.0 ?  71 A 410 -4.808  -13.385 -0.549  1
+ATOM C CG2 . THR A 0 71 . 71 THR A CG2 577 23.21 1.0 ?  71 A 411 -5.48   -11.267 0.409   1
+ATOM N N   . VAL A 0 72 . 72 VAL A N   578 71.31 1.0 ?  72 A 412 -4.156  -8.922  -1.389  1
+ATOM C CA  . VAL A 0 72 . 72 VAL A CA  579 21.44 1.0 ?  72 A 413 -3.735  -7.57   -1.004  1
+ATOM C C   . VAL A 0 72 . 72 VAL A C   580 31.25 1.0 ?  72 A 414 -4.842  -6.835  -0.227  1
+ATOM O O   . VAL A 0 72 . 72 VAL A O   581 73.2  1.0 ?  72 A 415 -5.987  -6.751  -0.674  1
+ATOM C CB  . VAL A 0 72 . 72 VAL A CB  582 14.11 1.0 ?  72 A 416 -3.311  -6.721  -2.237  1
+ATOM C CG1 . VAL A 0 72 . 72 VAL A CG1 583 73.25 1.0 ?  72 A 417 -4.491  -6.474  -3.177  1
+ATOM C CG2 . VAL A 0 72 . 72 VAL A CG2 584 13.24 1.0 ?  72 A 418 -2.681  -5.4    -1.796  1
+ATOM N N   . THR A 0 73 . 73 THR A N   585 12.25 1.0 ?  73 A 419 -4.499  -6.326  0.951   1
+ATOM C CA  . THR A 0 73 . 73 THR A CA  586 43.31 1.0 ?  73 A 420 -5.434  -5.524  1.752   1
+ATOM C C   . THR A 0 73 . 73 THR A C   587 42.41 1.0 ?  73 A 421 -4.773  -4.213  2.187   1
+ATOM O O   . THR A 0 73 . 73 THR A O   588 10.03 1.0 ?  73 A 422 -3.752  -4.219  2.868   1
+ATOM C CB  . THR A 0 73 . 73 THR A CB  589 12.11 1.0 ?  73 A 423 -5.928  -6.298  3.003   1
+ATOM O OG1 . THR A 0 73 . 73 THR A OG1 590 43.11 1.0 ?  73 A 424 -4.816  -6.696  3.82    1
+ATOM C CG2 . THR A 0 73 . 73 THR A CG2 591 44.12 1.0 ?  73 A 425 -6.727  -7.537  2.604   1
+ATOM N N   . TYR A 0 74 . 74 TYR A N   592 14.22 1.0 ?  74 A 426 -5.356  -3.087  1.796   1
+ATOM C CA  . TYR A 0 74 . 74 TYR A CA  593 2.41  1.0 ?  74 A 427 -4.752  -1.776  2.061   1
+ATOM C C   . TYR A 0 74 . 74 TYR A C   594 31.32 1.0 ?  74 A 428 -5.678  -0.872  2.888   1
+ATOM O O   . TYR A 0 74 . 74 TYR A O   595 24.33 1.0 ?  74 A 429 -6.778  -0.53   2.46    1
+ATOM C CB  . TYR A 0 74 . 74 TYR A CB  596 71.53 1.0 ?  74 A 430 -4.361  -1.093  0.735   1
+ATOM C CG  . TYR A 0 74 . 74 TYR A CG  597 21.1  1.0 ?  74 A 431 -5.449  -1.115  -0.33   1
+ATOM C CD1 . TYR A 0 74 . 74 TYR A CD1 598 13.34 1.0 ?  74 A 432 -5.614  -2.224  -1.156  1
+ATOM C CD2 . TYR A 0 74 . 74 TYR A CD2 599 21.43 1.0 ?  74 A 433 -6.311  -0.033  -0.51   1
+ATOM C CE1 . TYR A 0 74 . 74 TYR A CE1 600 72.12 1.0 ?  74 A 434 -6.598  -2.255  -2.124  1
+ATOM C CE2 . TYR A 0 74 . 74 TYR A CE2 601 62.24 1.0 ?  74 A 435 -7.299  -0.06   -1.477  1
+ATOM C CZ  . TYR A 0 74 . 74 TYR A CZ  602 75.44 1.0 ?  74 A 436 -7.439  -1.174  -2.28   1
+ATOM O OH  . TYR A 0 74 . 74 TYR A OH  603 4.32  1.0 ?  74 A 437 -8.427  -1.207  -3.242  1
+ATOM N N   . THR A 0 75 . 75 THR A N   604 74.53 1.0 ?  75 A 438 -5.227  -0.495  4.084   1
+ATOM C CA  . THR A 0 75 . 75 THR A CA  605 61.31 1.0 ?  75 A 439 -6.003  0.384   4.971   1
+ATOM C C   . THR A 0 75 . 75 THR A C   606 42.52 1.0 ?  75 A 440 -5.521  1.839   4.865   1
+ATOM O O   . THR A 0 75 . 75 THR A O   607 23.22 1.0 ?  75 A 441 -4.374  2.152   5.194   1
+ATOM C CB  . THR A 0 75 . 75 THR A CB  608 60.05 1.0 ?  75 A 442 -5.905  -0.067  6.453   1
+ATOM O OG1 . THR A 0 75 . 75 THR A OG1 609 54.01 1.0 ?  75 A 443 -6.356  -1.424  6.59    1
+ATOM C CG2 . THR A 0 75 . 75 THR A CG2 610 40.25 1.0 ?  75 A 444 -6.732  0.834   7.368   1
+ATOM N N   . ILE A 0 76 . 76 ILE A N   611 44.14 1.0 ?  76 A 445 -6.401  2.722   4.404   1
+ATOM C CA  . ILE A 0 76 . 76 ILE A CA  612 43.11 1.0 ?  76 A 446 -6.069  4.143   4.261   1
+ATOM C C   . ILE A 0 76 . 76 ILE A C   613 4.14  1.0 ?  76 A 447 -6.214  4.881   5.601   1
+ATOM O O   . ILE A 0 76 . 76 ILE A O   614 35.03 1.0 ?  76 A 448 -7.32   5.032   6.119   1
+ATOM C CB  . ILE A 0 76 . 76 ILE A CB  615 23.03 1.0 ?  76 A 449 -6.979  4.825   3.206   1
+ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 616 24.4  1.0 ?  76 A 450 -6.94   4.052   1.873   1
+ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 617 10.3  1.0 ?  76 A 451 -6.566  6.286   3.0     1
+ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 618 40.22 1.0 ?  76 A 452 -5.559  3.955   1.253   1
+ATOM N N   . ARG A 0 77 . 77 ARG A N   619 44.01 1.0 ?  77 A 453 -5.098  5.336   6.166   1
+ATOM C CA  . ARG A 0 77 . 77 ARG A CA  620 12.33 1.0 ?  77 A 454 -5.122  6.05    7.45    1
+ATOM C C   . ARG A 0 77 . 77 ARG A C   621 61.12 1.0 ?  77 A 455 -5.56   7.508   7.248   1
+ATOM O O   . ARG A 0 77 . 77 ARG A O   622 31.51 1.0 ?  77 A 456 -4.773  8.352   6.812   1
+ATOM C CB  . ARG A 0 77 . 77 ARG A CB  623 61.42 1.0 ?  77 A 457 -3.741  5.986   8.122   1
+ATOM C CG  . ARG A 0 77 . 77 ARG A CG  624 13.31 1.0 ?  77 A 458 -3.185  4.568   8.249   1
+ATOM C CD  . ARG A 0 77 . 77 ARG A CD  625 44.32 1.0 ?  77 A 459 -4.126  3.645   9.018   1
+ATOM N NE  . ARG A 0 77 . 77 ARG A NE  626 2.14  1.0 ?  77 A 460 -4.302  4.068   10.405  1
+ATOM C CZ  . ARG A 0 77 . 77 ARG A CZ  627 23.42 1.0 ?  77 A 461 -5.452  4.116   11.022  1
+ATOM N NH1 . ARG A 0 77 . 77 ARG A NH1 628 72.52 1.0 ?  77 A 462 -6.55   3.85    10.395  1
+ATOM N NH2 . ARG A 0 77 . 77 ARG A NH2 629 4.44  1.0 +1 77 A 463 -5.497  4.453   12.264  1
+ATOM N N   . LEU A 0 78 . 78 LEU A N   630 50.44 1.0 ?  78 A 464 -6.821  7.795   7.559   1
+ATOM C CA  . LEU A 0 78 . 78 LEU A CA  631 72.22 1.0 ?  78 A 465 -7.404  9.114   7.299   1
+ATOM C C   . LEU A 0 78 . 78 LEU A C   632 3.21  1.0 ?  78 A 466 -7.013  10.149  8.365   1
+ATOM O O   . LEU A 0 78 . 78 LEU A O   633 41.33 1.0 ?  78 A 467 -7.104  9.891   9.571   1
+ATOM C CB  . LEU A 0 78 . 78 LEU A CB  634 71.24 1.0 ?  78 A 468 -8.934  9.003   7.217   1
+ATOM C CG  . LEU A 0 78 . 78 LEU A CG  635 15.42 1.0 ?  78 A 469 -9.469  8.1     6.092   1
+ATOM C CD1 . LEU A 0 78 . 78 LEU A CD1 636 13.32 1.0 ?  78 A 470 -10.992 8.024   6.144   1
+ATOM C CD2 . LEU A 0 78 . 78 LEU A CD2 637 63.21 1.0 ?  78 A 471 -8.999  8.601   4.727   1
+ATOM N N   . GLU A 0 79 . 79 GLU A N   638 75.52 1.0 ?  79 A 472 -6.577  11.319  7.905   1
+ATOM C CA  . GLU A 0 79 . 79 GLU A CA  639 41.24 1.0 ?  79 A 473 -6.297  12.452  8.788   1
+ATOM C C   . GLU A 0 79 . 79 GLU A C   640 64.14 1.0 ?  79 A 474 -7.6    12.929  9.453   1
+ATOM O O   . GLU A 0 79 . 79 GLU A O   641 4.01  1.0 ?  79 A 475 -8.529  13.378  8.776   1
+ATOM C CB  . GLU A 0 79 . 79 GLU A CB  642 75.54 1.0 ?  79 A 476 -5.647  13.588  7.981   1
+ATOM C CG  . GLU A 0 79 . 79 GLU A CG  643 53.25 1.0 ?  79 A 477 -5.232  14.795  8.813   1
+ATOM C CD  . GLU A 0 79 . 79 GLU A CD  644 2.42  1.0 ?  79 A 478 -4.597  15.889  7.967   1
+ATOM O OE1 . GLU A 0 79 . 79 GLU A OE1 645 74.25 1.0 ?  79 A 479 -3.397  15.784  7.65    1
+ATOM O OE2 . GLU A 0 79 . 79 GLU A OE2 646 64.31 1.0 ?  79 A 480 -5.298  16.856  7.605   1
+#
+_cell.length_a      1.0
+_cell.length_b      1.0
+_cell.length_c      1.0
+_cell.angle_alpha   90.0
+_cell.angle_beta    90.0
+_cell.angle_gamma   90.0
+#

examples/small_molecule_binder/input.cif

@@ -0,0 +1,222 @@
+data_SAM.cif
+#
+_entry.id       SAM.cif
+_entry.author   rib7
+_entry.date     2026-08-28
+_entry.time     19:47:50
+#
+loop_
+_entity.id 
+_entity.type 
+_entity.pdbx_description 
+0 non-polymer .
+1 polymer     .
+#
+_entity_poly.entity_id                      1
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   yes
+_entity_poly.pdbx_seq_one_letter_code       X
+_entity_poly.pdbx_seq_one_letter_code_can   X
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+_entity_poly_seq.entity_id   1
+_entity_poly_seq.hetero      n
+_entity_poly_seq.mon_id      150-150
+_entity_poly_seq.num         1
+#
+loop_
+_chem_comp.id 
+_chem_comp.name 
+_chem_comp.type 
+_chem_comp.formula 
+_chem_comp.mon_nstd_parent_comp_id 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula_weight 
+150-150 150-150 NON-POLYMER ? ? ? ?
+SAM     SAM     NON-POLYMER ? ? ? ?
+#
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+SAM N     CA     SING N
+SAM N     HN1    SING N
+SAM N     HN2    SING N
+SAM CA    C      SING N
+SAM CA    CB     SING N
+SAM CA    HA     SING N
+SAM C     O      DOUB N
+SAM C     OXT    SING N
+SAM CB    CG     SING N
+SAM CB    HB1    SING N
+SAM CB    HB2    SING N
+SAM CG    SD     SING N
+SAM CG    HG1    SING N
+SAM CG    HG2    SING N
+SAM SD    CE     SING N
+SAM SD    "C5'"  SING N
+SAM CE    HE1    SING N
+SAM CE    HE2    SING N
+SAM CE    HE3    SING N
+SAM "C5'" "C4'"  SING N
+SAM "C5'" "H5'1" SING N
+SAM "C5'" "H5'2" SING N
+SAM "C4'" "O4'"  SING N
+SAM "C4'" "C3'"  SING N
+SAM "C4'" "H4'"  SING N
+SAM "O4'" "C1'"  SING N
+SAM "C3'" "O3'"  SING N
+SAM "C3'" "C2'"  SING N
+SAM "C3'" "H3'"  SING N
+SAM "O3'" "HO3'" SING N
+SAM "C2'" "O2'"  SING N
+SAM "C2'" "C1'"  SING N
+SAM "C2'" "H2'"  SING N
+SAM "O2'" "HO2'" SING N
+SAM "C1'" N9     SING N
+SAM "C1'" "H1'"  SING N
+SAM N9    C8     SING Y
+SAM N9    C4     SING Y
+SAM C8    N7     DOUB Y
+SAM C8    H8     SING N
+SAM N7    C5     SING Y
+SAM C5    C6     SING Y
+SAM C5    C4     DOUB Y
+SAM C6    N6     SING N
+SAM C6    N1     DOUB Y
+SAM N6    HN61   SING N
+SAM N6    HN62   SING N
+SAM N1    C2     SING Y
+SAM C2    N3     DOUB Y
+SAM C2    H2     SING N
+SAM N3    C4     SING Y
+#
+loop_
+_atom_site.group_PDB 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.B_iso_or_equiv 
+_atom_site.occupancy 
+_atom_site.pdbx_formal_charge 
+_atom_site.condition_hbond_1_atom 
+_atom_site.annotation_src-component_1_atom 
+_atom_site.mask_expsegmin_1_residue 
+_atom_site.mask_index_1_residue 
+_atom_site.annotation_expsegmax_1_residue 
+_atom_site.mask_coordinate_1_atom 
+_atom_site.mask_expsegmax_1_residue 
+_atom_site.mask_sequence_1_residue 
+_atom_site.condition_index-group_1_token 
+_atom_site.annotation_expsegmin_1_residue 
+_atom_site.atom_array_index 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.pdbx_PDB_model_num 
+_atom_site.id 
+HETATM X UNK   . 150-150 A 1 1   . 1   150-150 A UNK   nan   0.0 ?  0 .   True  True 150 False True  False 1 150 0  nan nan nan 1 1
+HETATM N N     . SAM     B 0 386 . 386 SAM     B N     32.71 1.0 ?  0 SAM False True -1  False False True  0 -1  1  0.0 0.0 0.0 1 2
+HETATM C CA    . SAM     B 0 386 . 386 SAM     B CA    30.57 1.0 ?  0 SAM False True -1  False False True  0 -1  2  0.0 0.0 0.0 1 3
+HETATM C C     . SAM     B 0 386 . 386 SAM     B C     32.74 1.0 ?  0 SAM False True -1  False False True  0 -1  3  0.0 0.0 0.0 1 4
+HETATM O O     . SAM     B 0 386 . 386 SAM     B O     33.69 1.0 ?  0 SAM False True -1  False False True  0 -1  4  0.0 0.0 0.0 1 5
+HETATM O OXT   . SAM     B 0 386 . 386 SAM     B OXT   30.33 1.0 -1 0 SAM False True -1  False False True  0 -1  5  0.0 0.0 0.0 1 6
+HETATM C CB    . SAM     B 0 386 . 386 SAM     B CB    28.33 1.0 ?  0 SAM False True -1  False False True  0 -1  6  0.0 0.0 0.0 1 7
+HETATM C CG    . SAM     B 0 386 . 386 SAM     B CG    25.65 1.0 ?  0 SAM False True -1  False False True  0 -1  7  0.0 0.0 0.0 1 8
+HETATM S SD    . SAM     B 0 386 . 386 SAM     B SD    24.65 1.0 +1 0 SAM False True -1  False False True  0 -1  8  0.0 0.0 0.0 1 9
+HETATM C CE    . SAM     B 0 386 . 386 SAM     B CE    29.63 1.0 ?  0 SAM False True -1  False False True  0 -1  9  0.0 0.0 0.0 1 10
+HETATM C "C5'" . SAM     B 0 386 . 386 SAM     B "C5'" 22.38 1.0 ?  0 SAM False True -1  False False True  0 -1  10 0.0 0.0 0.0 1 11
+HETATM C "C4'" . SAM     B 0 386 . 386 SAM     B "C4'" 19.58 1.0 ?  0 SAM False True -1  False False True  0 -1  11 0.0 0.0 0.0 1 12
+HETATM O "O4'" . SAM     B 0 386 . 386 SAM     B "O4'" 17.85 1.0 ?  0 SAM False True -1  False False True  0 -1  12 0.0 0.0 0.0 1 13
+HETATM C "C3'" . SAM     B 0 386 . 386 SAM     B "C3'" 17.85 1.0 ?  0 SAM False True -1  False False True  0 -1  13 0.0 0.0 0.0 1 14
+HETATM O "O3'" . SAM     B 0 386 . 386 SAM     B "O3'" 18.49 1.0 ?  0 SAM False True -1  False False True  0 -1  14 0.0 0.0 0.0 1 15
+HETATM C "C2'" . SAM     B 0 386 . 386 SAM     B "C2'" 17.07 1.0 ?  0 SAM False True -1  False False True  0 -1  15 0.0 0.0 0.0 1 16
+HETATM O "O2'" . SAM     B 0 386 . 386 SAM     B "O2'" 15.79 1.0 ?  0 SAM False True -1  False False True  0 -1  16 0.0 0.0 0.0 1 17
+HETATM C "C1'" . SAM     B 0 386 . 386 SAM     B "C1'" 16.87 1.0 ?  0 SAM False True -1  False False True  0 -1  17 0.0 0.0 0.0 1 18
+HETATM N N9    . SAM     B 0 386 . 386 SAM     B N9    16.27 1.0 ?  0 SAM False True -1  False False True  0 -1  18 0.0 0.0 0.0 1 19
+HETATM C C8    . SAM     B 0 386 . 386 SAM     B C8    16.05 1.0 ?  0 SAM False True -1  False False True  0 -1  19 0.0 0.0 0.0 1 20
+HETATM N N7    . SAM     B 0 386 . 386 SAM     B N7    16.11 1.0 ?  0 SAM False True -1  False False True  0 -1  20 0.0 0.0 0.0 1 21
+HETATM C C5    . SAM     B 0 386 . 386 SAM     B C5    15.75 1.0 ?  0 SAM False True -1  False False True  0 -1  21 0.0 0.0 0.0 1 22
+HETATM C C6    . SAM     B 0 386 . 386 SAM     B C6    15.89 1.0 ?  0 SAM False True -1  False False True  0 -1  22 0.0 0.0 0.0 1 23
+HETATM N N6    . SAM     B 0 386 . 386 SAM     B N6    15.89 1.0 ?  0 SAM False True -1  False False True  0 -1  23 0.0 0.0 0.0 1 24
+HETATM N N1    . SAM     B 0 386 . 386 SAM     B N1    15.05 1.0 ?  0 SAM False True -1  False False True  0 -1  24 0.0 0.0 0.0 1 25
+HETATM C C2    . SAM     B 0 386 . 386 SAM     B C2    15.89 1.0 ?  0 SAM False True -1  False False True  0 -1  25 0.0 0.0 0.0 1 26
+HETATM N N3    . SAM     B 0 386 . 386 SAM     B N3    15.52 1.0 ?  0 SAM False True -1  False False True  0 -1  26 0.0 0.0 0.0 1 27
+HETATM C C4    . SAM     B 0 386 . 386 SAM     B C4    16.07 1.0 ?  0 SAM False True -1  False False True  0 -1  27 0.0 0.0 0.0 1 28
+#
+_rfd_design.sampled_contig   150-150
+#
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.charge 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_leaving_atom_flag 
+_chem_comp_atom.pdbx_model_Cartn_x_ideal 
+_chem_comp_atom.pdbx_model_Cartn_y_ideal 
+_chem_comp_atom.pdbx_model_Cartn_z_ideal 
+SAM     N      N 0  N N -6.815000057220459   -0.4359999895095825  0.9390000104904175
+SAM     CA     C 0  N N -6.177000045776367   0.8579999804496765   0.6610000133514404
+SAM     C      C 0  N N -7.164000034332275   1.7669999599456787   -0.026000000536441803
+SAM     O      O 0  N N -8.03499984741211    1.2949999570846558   -0.7369999885559082
+SAM     OXT    O -1 N N -7.091000080108643   2.9739999771118164   0.12999999523162842
+SAM     CB     C 0  N N -4.964000225067139   0.6439999938011169   -0.2460000067949295
+SAM     CG     C 0  N N -3.9079999923706055  -0.17599999904632568 0.49900001287460327
+SAM     SD     S 1  N N -2.4690001010894775  -0.42899999022483826 -0.5759999752044678
+SAM     CE     C 0  N N -3.1029999256134033  -1.7510000467300415  -1.6440000534057617
+SAM     "C5'"  C 0  N N -1.4129999876022339  -1.399999976158142   0.5339999794960022
+SAM     "C4'"  C 0  N N -0.10300000011920929 -1.7410000562667847  -0.1770000010728836
+SAM     "O4'"  O 0  N N 0.656000018119812    -0.5419999957084656  -0.40700000524520874
+SAM     "C3'"  C 0  N N 0.7519999742507935   -2.6640000343322754  0.7129999995231628
+SAM     "O3'"  O 0  N N 1.003999948501587    -3.9089999198913574  0.057999998331069946
+SAM     "C2'"  C 0  N N 2.075000047683716    -1.8769999742507935  0.9100000262260437
+SAM     "O2'"  O 0  N N 3.203000068664551    -2.750999927520752   0.8320000171661377
+SAM     "C1'"  C 0  N N 2.049999952316284    -0.8960000276565552  -0.28999999165534973
+SAM     N9     N 0  Y N 2.861999988555908    0.28999999165534973  -0.006000000052154064
+SAM     C8     C 0  Y N 2.4260001182556152   1.4479999542236328   0.5669999718666077
+SAM     N7     N 0  Y N 3.4110000133514404   2.2920000553131104   0.6700000166893005
+SAM     C5     C 0  Y N 4.539000034332275    1.7309999465942383   0.1720000058412552
+SAM     C6     C 0  Y N 5.869999885559082    2.1549999713897705   0.02199999988079071
+SAM     N6     N 0  N N 6.263000011444092    3.4149999618530273   0.43799999356269836
+SAM     N1     N 0  Y N 6.74399995803833     1.3170000314712524   -0.5270000100135803
+SAM     C2     C 0  Y N 6.377999782562256    0.1120000034570694   -0.925000011920929
+SAM     N3     N 0  Y N 5.14300012588501     -0.3269999921321869  -0.8050000071525574
+SAM     C4     C 0  Y N 4.201000213623047    0.43799999356269836  -0.2630000114440918
+SAM     HN1    H 0  N N -7.6620001792907715  -0.23800000548362732 1.4490000009536743
+SAM     HN2    H 0  N N -7.09499979019165    -0.8190000057220459  0.04800000041723251
+SAM     HA     H 0  N N -5.855000019073486   1.312999963760376    1.5980000495910645
+SAM     HB1    H 0  N N -4.543000221252441   1.6100000143051147   -0.5239999890327454
+SAM     HB2    H 0  N N -5.270999908447266   0.10899999737739563  -1.1449999809265137
+SAM     HG1    H 0  N N -4.328000068664551   -1.1419999599456787  0.777999997138977
+SAM     HG2    H 0  N N -3.5999999046325684  0.35899999737739563  1.3980000019073486
+SAM     HE1    H 0  N N -2.3389999866485596  -2.0299999713897705  -2.369999885559082
+SAM     HE2    H 0  N N -3.3589999675750732  -2.61899995803833    -1.034999966621399
+SAM     HE3    H 0  N N -3.992000102996826   -1.399999976158142   -2.1689999103546143
+SAM     "H5'1" H 0  N N -1.1990000009536743  -0.8190000057220459  1.4320000410079956
+SAM     "H5'2" H 0  N N -1.9270000457763672  -2.319999933242798   0.8109999895095825
+SAM     "H4'"  H 0  N N -0.3140000104904175  -2.2339999675750732  -1.1269999742507935
+SAM     "H3'"  H 0  N N 0.26100000739097595  -2.8310000896453857  1.6720000505447388
+SAM     "HO3'" H 0  N N 1.590000033378601    -4.415999889373779   0.6370000243186951
+SAM     "H2'"  H 0  N N 2.069000005722046    -1.3359999656677246  1.8559999465942383
+SAM     "HO2'" H 0  N N 3.1600000858306885   -3.3329999446868896  1.6030000448226929
+SAM     "H1'"  H 0  N N 2.3989999294281006   -1.3899999856948853  -1.1970000267028809
+SAM     H8     H 0  N N 1.4119999408721924   1.6369999647140503   0.8870000243186951
+SAM     HN61   H 0  N N 5.616000175476074    4.017000198364258    0.8370000123977661
+SAM     HN62   H 0  N N 7.184999942779541    3.696000099182129    0.32899999618530273
+SAM     H2     H 0  N N 7.119999885559082    -0.5370000004768372  -1.3669999837875366
+150-150 UNK    X 0  N N nan                  nan                  nan
+#

examples/unconditional/input.cif

@@ -0,0 +1,78 @@
+data_unconditional.cif
+#
+_entry.id       unconditional.cif
+_entry.author   kdidi
+_entry.date     2026-10-06
+_entry.time     10:20:13
+#
+_entity.id                 0
+_entity.type               polymer
+_entity.pdbx_description   .
+#
+_entity_poly.entity_id                      0
+_entity_poly.type                           polypeptide(L)
+_entity_poly.nstd_linkage                   no
+_entity_poly.nstd_monomer                   yes
+_entity_poly.pdbx_seq_one_letter_code       X
+_entity_poly.pdbx_seq_one_letter_code_can   X
+_entity_poly.pdbx_strand_id                 A
+_entity_poly.pdbx_target_identifier         ?
+#
+_entity_poly_seq.entity_id   0
+_entity_poly_seq.hetero      n
+_entity_poly_seq.mon_id      250-250
+_entity_poly_seq.num         1
+#
+_chem_comp.id                        250-250
+_chem_comp.name                      250-250
+_chem_comp.type                      NON-POLYMER
+_chem_comp.formula                   ?
+_chem_comp.mon_nstd_parent_comp_id   ?
+_chem_comp.pdbx_synonyms             ?
+_chem_comp.formula_weight            ?
+#
+_atom_site.group_PDB                         HETATM
+_atom_site.type_symbol                       X
+_atom_site.label_atom_id                     UNK
+_atom_site.label_alt_id                      .
+_atom_site.label_comp_id                     250-250
+_atom_site.label_asym_id                     A
+_atom_site.label_entity_id                   0
+_atom_site.label_seq_id                      1
+_atom_site.pdbx_PDB_ins_code                 .
+_atom_site.auth_seq_id                       1
+_atom_site.auth_comp_id                      250-250
+_atom_site.auth_asym_id                      A
+_atom_site.auth_atom_id                      UNK
+_atom_site.id                                1
+_atom_site.B_iso_or_equiv                    nan
+_atom_site.occupancy                         0.0
+_atom_site.pdbx_formal_charge                ?
+_atom_site.annotation_expsegmin_1_residue    250
+_atom_site.annotation_expsegmax_1_residue    250
+_atom_site.condition_sequence_1_residue      <M>
+_atom_site.condition_index_1_residue         True
+_atom_site.annotation_src-component_1_atom   .
+_atom_site.condition_hbond_1_atom            0
+_atom_site.condition_index-group_1_token     0
+_atom_site.atom_array_index                  0
+_atom_site.Cartn_x                           nan
+_atom_site.Cartn_y                           nan
+_atom_site.Cartn_z                           nan
+_atom_site.pdbx_PDB_model_num                1
+#
+_condition_coordinate_1_atom.idx0   0
+_condition_coordinate_1_atom.val0   nan
+_condition_coordinate_1_atom.val1   nan
+_condition_coordinate_1_atom.val2   nan
+#
+_chem_comp_atom.comp_id                    250-250
+_chem_comp_atom.atom_id                    UNK
+_chem_comp_atom.type_symbol                X
+_chem_comp_atom.charge                     0
+_chem_comp_atom.pdbx_aromatic_flag         N
+_chem_comp_atom.pdbx_leaving_atom_flag     N
+_chem_comp_atom.pdbx_model_Cartn_x_ideal   nan
+_chem_comp_atom.pdbx_model_Cartn_y_ideal   nan
+_chem_comp_atom.pdbx_model_Cartn_z_ideal   nan
+#

model_index.json

@@ -0,0 +1,16 @@
+{
+  "_class_name": "RFD4ProteinaPipeline",
+  "_diffusers_version": "0.41.0.dev0",
+  "autoencoder": [
+    "diffusers",
+    "RFD4ProteinaAutoencoder"
+  ],
+  "scheduler": [
+    "diffusers",
+    "RFD4ProductSpaceScheduler"
+  ],
+  "transformer": [
+    "diffusers",
+    "RFD4ProteinaTransformer"
+  ]
+}

provenance.json

@@ -0,0 +1,13 @@
+{
+  "source_model": "nvidia/RFD4-Proteina",
+  "source_format_version": 1,
+  "source_bundle_revision": "eadacbe46a126c6c3622618eb5ac987c654cdd20",
+  "source_weights_sha256": "8834a2d144d79b237a6e42a34d28a28d71a48fb1a0666f073d3fd5c71537054d",
+  "source_config_sha256": "bc67e3e85ae65168cf9742c5a7ea989025fb58c75023adb8f65fadad105c8fcd",
+  "weights": "EMA, float32; the fused query/key/value projections are split, every other tensor is unchanged",
+  "sampler_recipe": "thinking_medium",
+  "num_inference_steps": 60,
+  "atom37_mask_sha256": "d2e731ac8200ca7f4f70473d88daafe540a51767e0b9b15d7b59802b6622b1c5",
+  "path_length_search_cutoff": 64,
+  "converted_with": "diffusers 0.41.0.dev0, scripts/convert_rfd4_proteina_to_diffusers.py"
+}

scheduler/scheduler_config.json

@@ -0,0 +1,134 @@
+{
+  "_class_name": "RFD4ProductSpaceScheduler",
+  "_diffusers_version": "0.41.0.dev0",
+  "model_args": {
+    "bb_ca": {
+      "gt": {
+        "clamp_val": null,
+        "mode": "1/t",
+        "p": 1.0
+      },
+      "schedule": {
+        "mode": "log",
+        "p": 2.0,
+        "tail_step_multiplier": 2,
+        "tail_steps": 10
+      },
+      "simulation_step_params": {
+        "center_every_step": false,
+        "sampling_mode": "vf_tsr",
+        "sc_scale_noise": 0.3,
+        "sc_scale_score": 1.0,
+        "t_lim_ode": 0.98,
+        "t_lim_ode_below": 0.02,
+        "tsr_k": 16.0,
+        "tsr_sigma": 3.0
+      }
+    },
+    "local_latents": {
+      "gt": {
+        "clamp_val": null,
+        "mode": "tan",
+        "p": 1.0
+      },
+      "schedule": {
+        "mode": "power",
+        "p": 2.0,
+        "tail_step_multiplier": 2,
+        "tail_steps": 10
+      },
+      "simulation_step_params": {
+        "center_every_step": false,
+        "sampling_mode": "vf_tsr",
+        "sc_scale_noise": 0.1,
+        "sc_scale_score": 1.0,
+        "t_lim_ode": 0.98,
+        "t_lim_ode_below": 0.02,
+        "tsr_k": 4.0,
+        "tsr_sigma": 8.0
+      }
+    }
+  },
+  "product_flowmatcher_config": {
+    "bb_ca": {
+      "dim": 3,
+      "guidance_enabled": true,
+      "stochastic_centering_group_keys": [
+        "molecule_iid"
+      ],
+      "stochastic_centering_mode": "x_0",
+      "stochastic_centering_scale": 0.2,
+      "stochastic_centering_scope": "per_group",
+      "zero_com_noise": true
+    },
+    "local_latents": {
+      "dim": 16,
+      "guidance_enabled": true,
+      "stochastic_centering_mode": "none",
+      "stochastic_centering_scale": null,
+      "zero_com_noise": false
+    }
+  },
+  "recycle_depths": [
+    1,
+    1,
+    1,
+    1,
+    1,
+    2,
+    2,
+    2,
+    2,
+    2,
+    3,
+    3,
+    3,
+    3,
+    3,
+    5,
+    5,
+    5,
+    5,
+    5,
+    6,
+    6,
+    6,
+    6,
+    6,
+    6,
+    6,
+    6,
+    6,
+    6,
+    5,
+    5,
+    5,
+    5,
+    5,
+    3,
+    3,
+    3,
+    3,
+    3,
+    2,
+    2,
+    2,
+    2,
+    2,
+    2,
+    2,
+    2,
+    2,
+    2,
+    1,
+    1,
+    1,
+    1,
+    1,
+    1,
+    1,
+    1,
+    1,
+    1
+  ]
+}

transformer/config.json

@@ -0,0 +1,70 @@
+{
+  "_class_name": "RFD4ProteinaTransformer",
+  "_diffusers_version": "0.41.0.dev0",
+  "cath_emb_dim": 32,
+  "dim_cond": 256,
+  "feats_cond_seq": [
+    "time_emb_bb_ca",
+    "time_emb_local_latents",
+    "cath_code",
+    "recycle_index"
+  ],
+  "feats_pair_cond": [
+    "time_emb_bb_ca",
+    "time_emb_local_latents"
+  ],
+  "feats_pair_repr": [
+    "xt_bb_ca_pair_dists",
+    "bond_mask",
+    "bond_order",
+    "is_aromatic",
+    "index_group_pair",
+    "molecule_idx_pair",
+    "molecule_entity_pair",
+    "token_bond_path_length",
+    "canonical_polymer_ordering",
+    "na_ss_pair"
+  ],
+  "feats_seq": [
+    "xt_bb_ca",
+    "xt_local_latents",
+    "token_type",
+    "sequence_probabilities",
+    "cond_a37coors_nm",
+    "cond_a37coors_internal_nm",
+    "rasa_binned",
+    "secondary_structure",
+    "hbond_modernized",
+    "pistack",
+    "pication",
+    "saltbridge",
+    "hydrophobic",
+    "metal_coord",
+    "na_ss_state",
+    "hotspot",
+    "atom_charge",
+    "atomic_element",
+    "coord_group_seq",
+    "chirality",
+    "chain_centroid_xyz"
+  ],
+  "latent_dim": 16,
+  "nheads": 12,
+  "nlayers": 14,
+  "num_sequence_classes": 33,
+  "pair_repr_dim": 384,
+  "recycle": true,
+  "seq_sep_dim": 64,
+  "sequence_readout": true,
+  "t_emb_dim": 256,
+  "token_dim": 768,
+  "token_type_emb_dim": 32,
+  "tri_mult_bias": false,
+  "tri_mult_c": 256,
+  "update_pair_repr": true,
+  "update_pair_repr_every_n": 2,
+  "use_tri_mult": true,
+  "xt_pair_dist_dim": 30,
+  "xt_pair_dist_max": 3,
+  "xt_pair_dist_min": 0.1
+}

transformer/diffusion_pytorch_model.safetensors

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8367acb15b2b9b24cd7755fda2882aef29082c69a0d4062843b64f03a82b975e
+size 713683344