Add batch 216
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1eou/1eou_ligand.mol2 +92 -0
- 1eou/1eou_ligand.sdf +82 -0
- 1eou/1eou_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1eou/1eou_protein_processed_fix.pdb +0 -0
- 1f8b/1f8b_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f8b/1f8b_protein_processed_fix.pdb +0 -0
- 1gpy/1gpy_ligand.mol2 +70 -0
- 1gpy/1gpy_ligand.sdf +64 -0
- 1gpy/1gpy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gpy/1gpy_protein_processed_fix.pdb +0 -0
- 1jt1/1jt1_ligand.mol2 +72 -0
- 1jt1/1jt1_ligand.sdf +64 -0
- 1jt1/1jt1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jt1/1jt1_protein_processed_fix.pdb +0 -0
- 1l2s/1l2s_ligand.mol2 +69 -0
- 1l2s/1l2s_ligand.sdf +61 -0
- 1l2s/1l2s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1l2s/1l2s_protein_processed_fix.pdb +0 -0
- 1mxu/1mxu_ligand.mol2 +62 -0
- 1mxu/1mxu_ligand.sdf +54 -0
- 1mxu/1mxu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mxu/1mxu_protein_processed_fix.pdb +0 -0
- 1tsv/1tsv_ligand.mol2 +79 -0
- 1tsv/1tsv_ligand.sdf +73 -0
- 1tsv/1tsv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tsv/1tsv_protein_processed_fix.pdb +0 -0
- 2b8v/2b8v_ligand.mol2 +163 -0
- 2b8v/2b8v_ligand.sdf +153 -0
- 2b8v/2b8v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2b8v/2b8v_protein_processed_fix.pdb +0 -0
- 2bkz/2bkz_ligand.mol2 +97 -0
- 2bkz/2bkz_ligand.sdf +85 -0
- 2bkz/2bkz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2bkz/2bkz_protein_processed_fix.pdb +0 -0
- 2fo4/2fo4_ligand.mol2 +272 -0
- 2fo4/2fo4_ligand.sdf +264 -0
- 2fo4/2fo4_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2fo4/2fo4_protein_processed_fix.pdb +0 -0
- 2gg7/2gg7_ligand.mol2 +71 -0
- 2gg7/2gg7_ligand.sdf +61 -0
- 2gg7/2gg7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2gg7/2gg7_protein_processed_fix.pdb +0 -0
- 2j95/2j95_ligand.mol2 +125 -0
- 2j95/2j95_ligand.sdf +115 -0
- 2j95/2j95_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2j95/2j95_protein_processed_fix.pdb +0 -0
- 2kfg/2kfg_ligand.mol2 +399 -0
- 2kfg/2kfg_ligand.sdf +395 -0
- 2kfg/2kfg_protein_esmfold_aligned_tr_fix.pdb +825 -0
- 2kfg/2kfg_protein_processed_fix.pdb +0 -0
1eou/1eou_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:49 2018
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###
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@<TRIPOS>MOLECULE
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1eou_ligand
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37 39 1 0 0
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SMALL
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GAST_HUCK
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@<TRIPOS>ATOM
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1 S2 -5.7490 1.3350 16.8390 S.o2 1 SMS 0.1598
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2 N1 -5.3260 -0.1620 16.6210 N.am 1 SMS -0.2415
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| 15 |
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3 O10 -7.1400 1.4650 16.9140 O.2 1 SMS -0.1270
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| 16 |
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4 O9 -5.0090 1.7710 17.9370 O.2 1 SMS -0.1270
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| 17 |
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5 O8 -5.2570 1.9910 15.4980 O.3 1 SMS -0.2173
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| 18 |
+
6 C1 -5.5000 3.4020 15.2600 C.3 1 SMS 0.1347
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| 19 |
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7 C2 -4.9520 3.6840 13.8510 C.3 1 SMS 0.2280
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| 20 |
+
8 C3 -3.4460 3.3820 13.5500 C.3 1 SMS 0.1489
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| 21 |
+
9 C4 -2.6050 4.6660 13.4420 C.3 1 SMS 0.1514
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| 22 |
+
10 C5 -3.2590 5.8030 12.5610 C.3 1 SMS 0.1440
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| 23 |
+
11 C6 -4.7560 5.6560 12.4450 C.3 1 SMS 0.0823
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| 24 |
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12 O3 -5.2940 5.0590 13.6650 O.3 1 SMS -0.3417
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| 25 |
+
13 O5 -3.0060 7.0210 13.2680 O.3 1 SMS -0.2072
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| 26 |
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14 S1 -2.3690 6.8260 14.6350 S.o2 1 SMS 0.2108
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| 27 |
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15 O7 -1.0630 7.2750 14.5700 O.2 1 SMS -0.1179
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| 28 |
+
16 O6 -3.1790 7.4270 15.6280 O.2 1 SMS -0.1179
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| 29 |
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17 O4 -2.4520 5.2600 14.7260 O.3 1 SMS -0.2068
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| 30 |
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18 O2 -3.4600 2.8030 12.2580 O.3 1 SMS -0.3377
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| 31 |
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19 C7 -4.6780 2.0790 12.1180 C.3 1 SMS 0.1686
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| 32 |
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20 C9 -4.5610 0.6390 12.6070 C.3 1 SMS -0.0107
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21 C8 -5.0850 2.1360 10.6670 C.3 1 SMS -0.0107
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| 34 |
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22 O1 -5.6190 2.8570 12.9280 O.3 1 SMS -0.3130
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| 35 |
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23 H1 -5.5141 -0.8429 17.3288 H 1 SMS 0.1654
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24 H2 -4.8686 -0.4341 15.7744 H 1 SMS 0.1654
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| 37 |
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25 H3 -4.9726 4.0138 16.0066 H 1 SMS 0.0639
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26 H4 -6.5775 3.6188 15.3034 H 1 SMS 0.0639
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| 39 |
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27 H5 -3.0212 2.7042 14.3050 H 1 SMS 0.0680
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28 H6 -1.6223 4.4007 13.0250 H 1 SMS 0.0677
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29 H7 -2.8050 5.8185 11.5592 H 1 SMS 0.0672
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30 H8 -4.9935 5.0094 11.5874 H 1 SMS 0.0588
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31 H9 -5.2090 6.6469 12.2937 H 1 SMS 0.0588
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32 H10 -3.8469 0.0933 11.9727 H 1 SMS 0.0281
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33 H11 -5.5459 0.1522 12.5528 H 1 SMS 0.0281
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34 H12 -4.2057 0.6330 13.6480 H 1 SMS 0.0281
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| 47 |
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35 H13 -4.3754 1.5505 10.0639 H 1 SMS 0.0281
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| 48 |
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36 H14 -5.0806 3.1817 10.3257 H 1 SMS 0.0281
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37 H15 -6.0958 1.7173 10.5529 H 1 SMS 0.0281
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@<TRIPOS>BOND
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1 1 5 1
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2 1 4 2
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3 1 3 2
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4 1 2 am
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5 5 6 1
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6 6 7 1
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7 7 22 1
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8 7 12 1
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9 7 8 1
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10 8 18 1
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11 8 9 1
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12 9 17 1
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13 9 10 1
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14 10 13 1
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15 10 11 1
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16 11 12 1
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17 13 14 1
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18 14 17 1
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19 14 16 2
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20 14 15 2
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21 18 19 1
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22 19 22 1
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23 19 21 1
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24 19 20 1
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25 2 23 1
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26 2 24 1
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27 6 25 1
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28 6 26 1
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29 8 27 1
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30 9 28 1
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31 10 29 1
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32 11 30 1
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33 11 31 1
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34 20 32 1
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35 20 33 1
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36 20 34 1
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37 21 35 1
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38 21 36 1
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39 21 37 1
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@<TRIPOS>SUBSTRUCTURE
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1 SMS 1
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1eou/1eou_ligand.sdf
ADDED
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1eou_ligand
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-I-interpret-
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37 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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-5.7490 1.3350 16.8390 S 0 0 0 0 0
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| 6 |
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-5.3260 -0.1620 16.6210 N 0 0 0 0 0
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| 7 |
+
-7.1400 1.4650 16.9140 O 0 0 0 0 0
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| 8 |
+
-5.0090 1.7710 17.9370 O 0 0 0 0 0
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| 9 |
+
-5.2570 1.9910 15.4980 O 0 0 0 0 0
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| 10 |
+
-5.5000 3.4020 15.2600 C 0 0 0 0 0
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| 11 |
+
-4.9520 3.6840 13.8510 C 0 0 0 0 0
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| 12 |
+
-3.4460 3.3820 13.5500 C 0 0 0 0 0
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| 13 |
+
-2.6050 4.6660 13.4420 C 0 0 0 0 0
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| 14 |
+
-3.2590 5.8030 12.5610 C 0 0 0 0 0
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| 15 |
+
-4.7560 5.6560 12.4450 C 0 0 0 0 0
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| 16 |
+
-5.2940 5.0590 13.6650 O 0 0 0 0 0
|
| 17 |
+
-3.0060 7.0210 13.2680 O 0 0 0 0 0
|
| 18 |
+
-2.3690 6.8260 14.6350 S 0 0 0 0 0
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| 19 |
+
-1.0630 7.2750 14.5700 O 0 0 0 0 0
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| 20 |
+
-3.1790 7.4270 15.6280 O 0 0 0 0 0
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| 21 |
+
-2.4520 5.2600 14.7260 O 0 0 0 0 0
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| 22 |
+
-3.4600 2.8030 12.2580 O 0 0 0 0 0
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| 23 |
+
-4.6780 2.0790 12.1180 C 0 0 0 0 0
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| 24 |
+
-4.5610 0.6390 12.6070 C 0 0 0 0 0
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| 25 |
+
-5.0850 2.1360 10.6670 C 0 0 0 0 0
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| 26 |
+
-5.6190 2.8570 12.9280 O 0 0 0 0 0
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| 27 |
+
-4.6372 -0.5924 17.2381 H 0 0 0 0 0
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| 28 |
+
-5.7401 -0.7037 15.8624 H 0 0 0 0 0
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| 29 |
+
-5.0097 4.0228 16.0099 H 0 0 0 0 0
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| 30 |
+
-6.5612 3.6410 15.3300 H 0 0 0 0 0
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| 31 |
+
-3.0205 2.7636 14.3403 H 0 0 0 0 0
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| 32 |
+
-1.6712 4.3348 12.9877 H 0 0 0 0 0
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| 33 |
+
-2.8441 5.7676 11.5537 H 0 0 0 0 0
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| 34 |
+
-4.9890 5.0120 11.5970 H 0 0 0 0 0
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| 35 |
+
-5.2032 6.6393 12.2989 H 0 0 0 0 0
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| 36 |
+
-3.7943 0.1219 12.0301 H 0 0 0 0 0
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| 37 |
+
-4.2875 0.6360 13.6621 H 0 0 0 0 0
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| 38 |
+
-5.5180 0.1336 12.4770 H 0 0 0 0 0
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| 39 |
+
-5.2265 3.1755 10.3712 H 0 0 0 0 0
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| 40 |
+
-4.3043 1.6855 10.0540 H 0 0 0 0 0
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| 41 |
+
-6.0173 1.5880 10.5307 H 0 0 0 0 0
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| 42 |
+
1 5 1 0 0 0
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| 43 |
+
1 4 2 0 0 0
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| 44 |
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1 3 2 0 0 0
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| 45 |
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1 2 1 0 0 0
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| 46 |
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5 6 1 0 0 0
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| 47 |
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6 7 1 0 0 0
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| 48 |
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7 22 1 0 0 0
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| 49 |
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7 12 1 0 0 0
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| 50 |
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7 8 1 0 0 0
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| 51 |
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8 18 1 0 0 0
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| 52 |
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8 9 1 0 0 0
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| 53 |
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9 17 1 0 0 0
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| 54 |
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9 10 1 0 0 0
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| 55 |
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10 13 1 0 0 0
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| 56 |
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10 11 1 0 0 0
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| 57 |
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11 12 1 0 0 0
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| 58 |
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13 14 1 0 0 0
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| 59 |
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14 17 1 0 0 0
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| 60 |
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14 16 2 0 0 0
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| 61 |
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14 15 2 0 0 0
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| 62 |
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18 19 1 0 0 0
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| 63 |
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19 22 1 0 0 0
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| 64 |
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19 21 1 0 0 0
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| 65 |
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19 20 1 0 0 0
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| 66 |
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2 23 1 0 0 0
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| 67 |
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2 24 1 0 0 0
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| 68 |
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6 25 1 0 0 0
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| 69 |
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6 26 1 0 0 0
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| 70 |
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8 27 1 0 0 0
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| 71 |
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9 28 1 0 0 0
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| 72 |
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10 29 1 0 0 0
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| 73 |
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11 30 1 0 0 0
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| 74 |
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11 31 1 0 0 0
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| 75 |
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20 32 1 0 0 0
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| 76 |
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20 33 1 0 0 0
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| 77 |
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20 34 1 0 0 0
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| 78 |
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21 35 1 0 0 0
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| 79 |
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21 36 1 0 0 0
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| 80 |
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21 37 1 0 0 0
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| 81 |
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M END
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$$$$
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1eou/1eou_protein_esmfold_aligned_tr_fix.pdb
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The diff for this file is too large to render.
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1eou/1eou_protein_processed_fix.pdb
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The diff for this file is too large to render.
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1f8b/1f8b_protein_esmfold_aligned_tr_fix.pdb
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The diff for this file is too large to render.
See raw diff
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1f8b/1f8b_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1gpy/1gpy_ligand.mol2
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###
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### Created by X-TOOL on Mon Sep 10 21:12:45 2018
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###
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+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gpy_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 23.9590 2.9920 52.6800 C.3 1 G6P 0.1854
|
| 14 |
+
2 C2 23.6900 4.4090 52.4070 C.3 1 G6P 0.1339
|
| 15 |
+
3 C3 24.4470 5.0010 51.3220 C.3 1 G6P 0.1141
|
| 16 |
+
4 C4 25.8700 4.7550 51.3470 C.3 1 G6P 0.1122
|
| 17 |
+
5 C5 26.1080 3.2840 51.4500 C.3 1 G6P 0.1176
|
| 18 |
+
6 C6 27.6010 2.8340 51.3790 C.3 1 G6P 0.1071
|
| 19 |
+
7 O1 23.1030 2.4170 51.6870 O.3 1 G6P -0.3649
|
| 20 |
+
8 O2 22.3410 4.6640 51.9990 O.3 1 G6P -0.3841
|
| 21 |
+
9 O3 24.3120 6.3730 51.4670 O.3 1 G6P -0.3864
|
| 22 |
+
10 O4 26.2180 5.2660 50.0600 O.3 1 G6P -0.3865
|
| 23 |
+
11 O5 25.4260 2.8050 52.6870 O.3 1 G6P -0.3404
|
| 24 |
+
12 O6 28.6930 3.8090 51.5970 O.3 1 G6P -0.2734
|
| 25 |
+
13 P 30.2150 3.4000 51.0830 P.3 1 G6P 0.2008
|
| 26 |
+
14 O1P 30.1700 2.8320 49.6950 O.co2 1 G6P -0.5537
|
| 27 |
+
15 O2P 30.8550 2.4670 52.0610 O.co2 1 G6P -0.5537
|
| 28 |
+
16 O3P 30.9670 4.6770 51.0300 O.co2 1 G6P -0.5537
|
| 29 |
+
17 H1 23.5941 2.6903 53.6729 H 1 G6P 0.0935
|
| 30 |
+
18 H2 23.9042 4.9586 53.3355 H 1 G6P 0.0671
|
| 31 |
+
19 H3 24.0341 4.6571 50.3622 H 1 G6P 0.0648
|
| 32 |
+
20 H4 26.3843 5.2863 52.1614 H 1 G6P 0.0647
|
| 33 |
+
21 H5 25.6074 2.8155 50.5898 H 1 G6P 0.0650
|
| 34 |
+
22 H6 27.7542 2.4091 50.3760 H 1 G6P 0.0639
|
| 35 |
+
23 H7 27.7281 2.0450 52.1349 H 1 G6P 0.0639
|
| 36 |
+
24 H8 22.2025 2.6598 51.8677 H 1 G6P 0.2126
|
| 37 |
+
25 H9 21.7432 4.3126 52.6483 H 1 G6P 0.2101
|
| 38 |
+
26 H10 24.7550 6.8112 50.7499 H 1 G6P 0.2100
|
| 39 |
+
27 H11 26.0523 6.2012 50.0364 H 1 G6P 0.2100
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 1
|
| 42 |
+
2 1 7 1
|
| 43 |
+
3 1 11 1
|
| 44 |
+
4 2 3 1
|
| 45 |
+
5 2 8 1
|
| 46 |
+
6 3 4 1
|
| 47 |
+
7 3 9 1
|
| 48 |
+
8 4 5 1
|
| 49 |
+
9 4 10 1
|
| 50 |
+
10 5 6 1
|
| 51 |
+
11 5 11 1
|
| 52 |
+
12 6 12 1
|
| 53 |
+
13 12 13 1
|
| 54 |
+
14 13 14 ar
|
| 55 |
+
15 13 15 ar
|
| 56 |
+
16 13 16 ar
|
| 57 |
+
17 1 17 1
|
| 58 |
+
18 2 18 1
|
| 59 |
+
19 3 19 1
|
| 60 |
+
20 4 20 1
|
| 61 |
+
21 5 21 1
|
| 62 |
+
22 6 22 1
|
| 63 |
+
23 6 23 1
|
| 64 |
+
24 7 24 1
|
| 65 |
+
25 8 25 1
|
| 66 |
+
26 9 26 1
|
| 67 |
+
27 10 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 G6P 1
|
| 70 |
+
|
1gpy/1gpy_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gpy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.9590 2.9920 52.6800 C 0 0 0 0 0
|
| 6 |
+
23.6900 4.4090 52.4070 C 0 0 0 0 0
|
| 7 |
+
24.4470 5.0010 51.3220 C 0 0 0 0 0
|
| 8 |
+
25.8700 4.7550 51.3470 C 0 0 0 0 0
|
| 9 |
+
26.1080 3.2840 51.4500 C 0 0 0 0 0
|
| 10 |
+
27.6010 2.8340 51.3790 C 0 0 0 0 0
|
| 11 |
+
23.1030 2.4170 51.6870 O 0 0 0 0 0
|
| 12 |
+
22.3410 4.6640 51.9990 O 0 0 0 0 0
|
| 13 |
+
24.3120 6.3730 51.4670 O 0 0 0 0 0
|
| 14 |
+
26.2180 5.2660 50.0600 O 0 0 0 0 0
|
| 15 |
+
25.4260 2.8050 52.6870 O 0 0 0 0 0
|
| 16 |
+
28.6930 3.8090 51.5970 O 0 0 0 0 0
|
| 17 |
+
30.2150 3.4000 51.0830 P 0 0 0 0 0
|
| 18 |
+
30.1700 2.8320 49.6950 O 0 0 0 0 0
|
| 19 |
+
30.8550 2.4670 52.0610 O 0 0 0 0 0
|
| 20 |
+
30.9670 4.6770 51.0300 O 0 0 0 0 0
|
| 21 |
+
23.7294 2.5157 53.6331 H 0 0 0 0 0
|
| 22 |
+
23.9589 4.8401 53.3713 H 0 0 0 0 0
|
| 23 |
+
24.0600 4.5660 50.4005 H 0 0 0 0 0
|
| 24 |
+
26.4332 5.1967 52.1691 H 0 0 0 0 0
|
| 25 |
+
25.6851 2.8170 50.5605 H 0 0 0 0 0
|
| 26 |
+
27.7339 2.5098 50.3469 H 0 0 0 0 0
|
| 27 |
+
27.7064 2.1260 52.2010 H 0 0 0 0 0
|
| 28 |
+
22.1930 2.6623 51.8696 H 0 0 0 0 0
|
| 29 |
+
21.7369 4.3089 52.6551 H 0 0 0 0 0
|
| 30 |
+
23.3804 6.6044 51.4583 H 0 0 0 0 0
|
| 31 |
+
26.0505 6.2110 50.0362 H 0 0 0 0 0
|
| 32 |
+
29.6866 2.0027 49.7054 H 0 0 0 0 0
|
| 33 |
+
30.3607 1.6444 52.0873 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
1 7 1 0 0 0
|
| 36 |
+
1 11 1 0 0 0
|
| 37 |
+
2 3 1 0 0 0
|
| 38 |
+
2 8 1 0 0 0
|
| 39 |
+
3 4 1 0 0 0
|
| 40 |
+
3 9 1 0 0 0
|
| 41 |
+
4 5 1 0 0 0
|
| 42 |
+
4 10 1 0 0 0
|
| 43 |
+
5 6 1 0 0 0
|
| 44 |
+
5 11 1 0 0 0
|
| 45 |
+
6 12 1 0 0 0
|
| 46 |
+
12 13 1 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
13 15 1 0 0 0
|
| 49 |
+
13 16 2 0 0 0
|
| 50 |
+
1 17 1 0 0 0
|
| 51 |
+
2 18 1 0 0 0
|
| 52 |
+
3 19 1 0 0 0
|
| 53 |
+
4 20 1 0 0 0
|
| 54 |
+
5 21 1 0 0 0
|
| 55 |
+
6 22 1 0 0 0
|
| 56 |
+
6 23 1 0 0 0
|
| 57 |
+
7 24 1 0 0 0
|
| 58 |
+
8 25 1 0 0 0
|
| 59 |
+
9 26 1 0 0 0
|
| 60 |
+
10 27 1 0 0 0
|
| 61 |
+
14 28 1 0 0 0
|
| 62 |
+
15 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
1gpy/1gpy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gpy/1gpy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jt1/1jt1_ligand.mol2
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jt1_ligand
|
| 7 |
+
28 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O2 5.3330 -5.8560 21.0830 O.co2 1 MCO -0.5666
|
| 14 |
+
2 C9 5.5950 -6.0160 19.8710 C.2 1 MCO 0.0603
|
| 15 |
+
3 O3 4.7630 -6.2200 18.9810 O.co2 1 MCO -0.5666
|
| 16 |
+
4 C8 7.0410 -6.1420 19.4860 C.3 1 MCO 0.0971
|
| 17 |
+
5 C7 7.2810 -7.4370 18.7230 C.3 1 MCO -0.0159
|
| 18 |
+
6 C6 8.5890 -7.1950 18.0110 C.3 1 MCO -0.0288
|
| 19 |
+
7 C5 8.4920 -5.7250 17.6040 C.3 1 MCO 0.0362
|
| 20 |
+
8 N 7.8740 -5.0940 18.7700 N.am 1 MCO -0.2572
|
| 21 |
+
9 C4 7.8930 -3.7300 18.9410 C.2 1 MCO 0.1838
|
| 22 |
+
10 O1 6.9850 -3.1660 19.5260 O.2 1 MCO -0.3964
|
| 23 |
+
11 C2 9.0070 -2.9050 18.1980 C.3 1 MCO 0.0548
|
| 24 |
+
12 C3 8.6750 -2.6310 16.7600 C.3 1 MCO -0.0446
|
| 25 |
+
13 C1 9.4530 -1.6280 18.9340 C.3 1 MCO 0.0101
|
| 26 |
+
14 S 11.1410 -1.0070 18.4700 S.3 1 MCO -0.1756
|
| 27 |
+
15 H1 7.5413 -6.2491 20.4597 H 1 MCO 0.0728
|
| 28 |
+
16 H2 6.4710 -7.6238 18.0026 H 1 MCO 0.0306
|
| 29 |
+
17 H3 7.3619 -8.2897 19.4131 H 1 MCO 0.0306
|
| 30 |
+
18 H4 8.6846 -7.8441 17.1281 H 1 MCO 0.0286
|
| 31 |
+
19 H5 9.4426 -7.3633 18.6841 H 1 MCO 0.0286
|
| 32 |
+
20 H6 7.8622 -5.6041 16.7103 H 1 MCO 0.0524
|
| 33 |
+
21 H7 9.4891 -5.3031 17.4097 H 1 MCO 0.0524
|
| 34 |
+
22 H8 9.8907 -3.5598 18.1822 H 1 MCO 0.0543
|
| 35 |
+
23 H9 9.4899 -2.0534 16.2992 H 1 MCO 0.0257
|
| 36 |
+
24 H10 7.7396 -2.0550 16.7029 H 1 MCO 0.0257
|
| 37 |
+
25 H11 8.5523 -3.5837 16.2240 H 1 MCO 0.0257
|
| 38 |
+
26 H12 9.4510 -1.8376 20.0138 H 1 MCO 0.0401
|
| 39 |
+
27 H13 8.7243 -0.8341 18.7132 H 1 MCO 0.0401
|
| 40 |
+
28 H14 11.1609 -0.7959 17.4845 H 1 MCO 0.1018
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 2 ar
|
| 43 |
+
2 2 3 ar
|
| 44 |
+
3 2 4 1
|
| 45 |
+
4 4 5 1
|
| 46 |
+
5 4 8 1
|
| 47 |
+
6 5 6 1
|
| 48 |
+
7 6 7 1
|
| 49 |
+
8 7 8 1
|
| 50 |
+
9 8 9 am
|
| 51 |
+
10 9 10 2
|
| 52 |
+
11 9 11 1
|
| 53 |
+
12 11 12 1
|
| 54 |
+
13 11 13 1
|
| 55 |
+
14 13 14 1
|
| 56 |
+
15 4 15 1
|
| 57 |
+
16 5 16 1
|
| 58 |
+
17 5 17 1
|
| 59 |
+
18 6 18 1
|
| 60 |
+
19 6 19 1
|
| 61 |
+
20 7 20 1
|
| 62 |
+
21 7 21 1
|
| 63 |
+
22 11 22 1
|
| 64 |
+
23 12 23 1
|
| 65 |
+
24 12 24 1
|
| 66 |
+
25 12 25 1
|
| 67 |
+
26 13 26 1
|
| 68 |
+
27 13 27 1
|
| 69 |
+
28 14 28 1
|
| 70 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 71 |
+
1 MCO 1
|
| 72 |
+
|
1jt1/1jt1_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jt1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.3330 -5.8560 21.0830 O 0 0 0 0 0
|
| 6 |
+
5.5950 -6.0160 19.8710 C 0 0 0 0 0
|
| 7 |
+
4.7630 -6.2200 18.9810 O 0 0 0 0 0
|
| 8 |
+
7.0410 -6.1420 19.4860 C 0 0 0 0 0
|
| 9 |
+
7.2810 -7.4370 18.7230 C 0 0 0 0 0
|
| 10 |
+
8.5890 -7.1950 18.0110 C 0 0 0 0 0
|
| 11 |
+
8.4920 -5.7250 17.6040 C 0 0 0 0 0
|
| 12 |
+
7.8740 -5.0940 18.7700 N 0 0 0 0 0
|
| 13 |
+
7.8930 -3.7300 18.9410 C 0 0 0 0 0
|
| 14 |
+
6.9850 -3.1660 19.5260 O 0 0 0 0 0
|
| 15 |
+
9.0070 -2.9050 18.1980 C 0 0 0 0 0
|
| 16 |
+
8.6750 -2.6310 16.7600 C 0 0 0 0 0
|
| 17 |
+
9.4530 -1.6280 18.9340 C 0 0 0 0 0
|
| 18 |
+
11.1410 -1.0070 18.4700 S 0 0 0 0 0
|
| 19 |
+
6.1484 -5.7140 21.5695 H 0 0 0 0 0
|
| 20 |
+
7.4066 -6.0329 20.5070 H 0 0 0 0 0
|
| 21 |
+
6.4693 -7.6703 18.0339 H 0 0 0 0 0
|
| 22 |
+
7.3196 -8.3059 19.3800 H 0 0 0 0 0
|
| 23 |
+
8.7361 -7.8601 17.1601 H 0 0 0 0 0
|
| 24 |
+
9.4560 -7.4034 18.6378 H 0 0 0 0 0
|
| 25 |
+
7.9136 -5.5791 16.6917 H 0 0 0 0 0
|
| 26 |
+
9.4617 -5.2927 17.3572 H 0 0 0 0 0
|
| 27 |
+
9.8741 -3.5653 18.2084 H 0 0 0 0 0
|
| 28 |
+
8.5536 -3.5757 16.2301 H 0 0 0 0 0
|
| 29 |
+
7.7480 -2.0603 16.7048 H 0 0 0 0 0
|
| 30 |
+
9.4831 -2.0587 16.3045 H 0 0 0 0 0
|
| 31 |
+
9.4873 -1.8715 19.9959 H 0 0 0 0 0
|
| 32 |
+
8.7439 -0.8450 18.6653 H 0 0 0 0 0
|
| 33 |
+
11.4138 0.0929 19.1661 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
2 3 2 0 0 0
|
| 36 |
+
2 4 1 0 0 0
|
| 37 |
+
4 5 1 0 0 0
|
| 38 |
+
4 8 1 0 0 0
|
| 39 |
+
5 6 1 0 0 0
|
| 40 |
+
6 7 1 0 0 0
|
| 41 |
+
7 8 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 10 2 0 0 0
|
| 44 |
+
9 11 1 0 0 0
|
| 45 |
+
11 12 1 0 0 0
|
| 46 |
+
11 13 1 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
1 15 1 0 0 0
|
| 49 |
+
4 16 1 0 0 0
|
| 50 |
+
5 17 1 0 0 0
|
| 51 |
+
5 18 1 0 0 0
|
| 52 |
+
6 19 1 0 0 0
|
| 53 |
+
6 20 1 0 0 0
|
| 54 |
+
7 21 1 0 0 0
|
| 55 |
+
7 22 1 0 0 0
|
| 56 |
+
11 23 1 0 0 0
|
| 57 |
+
12 24 1 0 0 0
|
| 58 |
+
12 25 1 0 0 0
|
| 59 |
+
12 26 1 0 0 0
|
| 60 |
+
13 27 1 0 0 0
|
| 61 |
+
13 28 1 0 0 0
|
| 62 |
+
14 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
1jt1/1jt1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jt1/1jt1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1l2s/1l2s_ligand.mol2
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1l2s_ligand
|
| 7 |
+
26 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 23.9580 4.3210 13.8760 N.am 1 STC -0.1884
|
| 14 |
+
2 C2 22.7830 4.6990 13.2060 C.ar 1 STC 0.0629
|
| 15 |
+
3 C3 21.7520 5.3460 13.9220 C.ar 1 STC -0.0448
|
| 16 |
+
4 C4 22.6370 4.4260 11.8220 C.ar 1 STC -0.0448
|
| 17 |
+
5 C5 20.5620 5.7140 13.2600 C.ar 1 STC -0.0639
|
| 18 |
+
6 C6 21.4460 4.7960 11.1610 C.ar 1 STC -0.0639
|
| 19 |
+
7 C7 20.4110 5.4330 11.8830 C.ar 1 STC 0.0218
|
| 20 |
+
8 S13 25.2760 5.4300 13.8970 S.o2 1 STC 0.0818
|
| 21 |
+
9 C15 25.0170 6.7010 15.2220 C.2 1 STC 0.1133
|
| 22 |
+
10 O16 26.4830 4.6860 14.1520 O.2 1 STC -0.1467
|
| 23 |
+
11 O17 25.3670 6.0870 12.6250 O.2 1 STC -0.1467
|
| 24 |
+
12 C18 24.7470 6.4870 16.5870 C.2 1 STC 0.0878
|
| 25 |
+
13 C19 25.0600 8.0870 15.0100 C.2 1 STC -0.0444
|
| 26 |
+
14 S20 24.6290 7.7630 17.2160 S.3 1 STC -0.0301
|
| 27 |
+
15 C21 24.6010 5.1790 17.2960 C.2 1 STC 0.0698
|
| 28 |
+
16 C22 24.8220 8.7390 16.2240 C.2 1 STC -0.0009
|
| 29 |
+
17 O23 24.7180 4.0210 16.6520 O.co2 1 STC -0.5629
|
| 30 |
+
18 O24 24.3710 5.1850 18.4900 O.co2 1 STC -0.5629
|
| 31 |
+
19 H1 24.0277 3.4320 14.3287 H 1 STC 0.2164
|
| 32 |
+
20 H2 21.8748 5.5593 14.9777 H 1 STC 0.0483
|
| 33 |
+
21 H3 23.4348 3.9364 11.2754 H 1 STC 0.0483
|
| 34 |
+
22 H4 19.7669 6.2101 13.8048 H 1 STC 0.0579
|
| 35 |
+
23 H5 21.3254 4.5923 10.1032 H 1 STC 0.0579
|
| 36 |
+
24 H6 25.2481 8.5758 14.0552 H 1 STC 0.0443
|
| 37 |
+
25 H7 24.7915 9.8171 16.3745 H 1 STC 0.0765
|
| 38 |
+
26 CL8 18.9380 5.8670 11.0820 Cl 1 STC -0.0866
|
| 39 |
+
@<TRIPOS>BOND
|
| 40 |
+
1 1 8 am
|
| 41 |
+
2 1 2 1
|
| 42 |
+
3 2 4 ar
|
| 43 |
+
4 2 3 ar
|
| 44 |
+
5 3 5 ar
|
| 45 |
+
6 5 7 ar
|
| 46 |
+
7 7 6 ar
|
| 47 |
+
8 6 4 ar
|
| 48 |
+
9 8 11 2
|
| 49 |
+
10 8 10 2
|
| 50 |
+
11 8 9 1
|
| 51 |
+
12 9 13 1
|
| 52 |
+
13 9 12 2
|
| 53 |
+
14 12 15 1
|
| 54 |
+
15 12 14 1
|
| 55 |
+
16 14 16 1
|
| 56 |
+
17 16 13 2
|
| 57 |
+
18 15 18 ar
|
| 58 |
+
19 15 17 ar
|
| 59 |
+
20 1 19 1
|
| 60 |
+
21 3 20 1
|
| 61 |
+
22 4 21 1
|
| 62 |
+
23 5 22 1
|
| 63 |
+
24 6 23 1
|
| 64 |
+
25 13 24 1
|
| 65 |
+
26 16 25 1
|
| 66 |
+
27 7 26 1
|
| 67 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 68 |
+
1 STC 1
|
| 69 |
+
|
1l2s/1l2s_ligand.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1l2s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.9580 4.3210 13.8760 N 0 0 0 0 0
|
| 6 |
+
22.7830 4.6990 13.2060 C 0 0 0 0 0
|
| 7 |
+
21.7520 5.3460 13.9220 C 0 0 0 0 0
|
| 8 |
+
22.6370 4.4260 11.8220 C 0 0 0 0 0
|
| 9 |
+
20.5620 5.7140 13.2600 C 0 0 0 0 0
|
| 10 |
+
21.4460 4.7960 11.1610 C 0 0 0 0 0
|
| 11 |
+
20.4110 5.4330 11.8830 C 0 0 0 0 0
|
| 12 |
+
25.2760 5.4300 13.8970 S 0 0 0 0 0
|
| 13 |
+
25.0170 6.7010 15.2220 C 0 0 0 0 0
|
| 14 |
+
26.4830 4.6860 14.1520 O 0 0 0 0 0
|
| 15 |
+
25.3670 6.0870 12.6250 O 0 0 0 0 0
|
| 16 |
+
24.7470 6.4870 16.5870 C 0 0 0 0 0
|
| 17 |
+
25.0600 8.0870 15.0100 C 0 0 0 0 0
|
| 18 |
+
24.6290 7.7630 17.2160 S 0 0 0 0 0
|
| 19 |
+
24.6010 5.1790 17.2960 C 0 0 0 0 0
|
| 20 |
+
24.8220 8.7390 16.2240 C 0 0 0 0 0
|
| 21 |
+
24.7180 4.0210 16.6520 O 0 0 0 0 0
|
| 22 |
+
24.3710 5.1850 18.4900 O 0 0 0 0 0
|
| 23 |
+
18.9380 5.8670 11.0820 Cl 0 0 0 0 0
|
| 24 |
+
24.0290 3.4143 14.3377 H 0 0 0 0 0
|
| 25 |
+
21.8754 5.5605 14.9835 H 0 0 0 0 0
|
| 26 |
+
23.4392 3.9337 11.2723 H 0 0 0 0 0
|
| 27 |
+
19.7625 6.2128 13.8079 H 0 0 0 0 0
|
| 28 |
+
21.3247 4.5912 10.0973 H 0 0 0 0 0
|
| 29 |
+
25.2483 8.5762 14.0543 H 0 0 0 0 0
|
| 30 |
+
24.7915 9.8181 16.3746 H 0 0 0 0 0
|
| 31 |
+
24.8978 4.1889 15.7241 H 0 0 0 0 0
|
| 32 |
+
1 8 1 0 0 0
|
| 33 |
+
1 2 1 0 0 0
|
| 34 |
+
2 4 4 0 0 0
|
| 35 |
+
2 3 4 0 0 0
|
| 36 |
+
3 5 4 0 0 0
|
| 37 |
+
5 7 4 0 0 0
|
| 38 |
+
7 6 4 0 0 0
|
| 39 |
+
6 4 4 0 0 0
|
| 40 |
+
8 11 2 0 0 0
|
| 41 |
+
8 10 2 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 13 4 0 0 0
|
| 44 |
+
9 12 4 0 0 0
|
| 45 |
+
12 15 1 0 0 0
|
| 46 |
+
12 14 4 0 0 0
|
| 47 |
+
14 16 4 0 0 0
|
| 48 |
+
16 13 4 0 0 0
|
| 49 |
+
15 18 2 0 0 0
|
| 50 |
+
15 17 1 0 0 0
|
| 51 |
+
7 19 1 0 0 0
|
| 52 |
+
1 20 1 0 0 0
|
| 53 |
+
3 21 1 0 0 0
|
| 54 |
+
4 22 1 0 0 0
|
| 55 |
+
5 23 1 0 0 0
|
| 56 |
+
6 24 1 0 0 0
|
| 57 |
+
13 25 1 0 0 0
|
| 58 |
+
16 26 1 0 0 0
|
| 59 |
+
17 27 1 0 0 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
1l2s/1l2s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1l2s/1l2s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mxu/1mxu_ligand.mol2
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mxu_ligand
|
| 7 |
+
23 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 78.0040 26.6240 42.2490 N.am 1 BWD -0.1766
|
| 14 |
+
2 C2 78.1420 25.3240 41.6740 C.2 1 BWD 0.3342
|
| 15 |
+
3 O2 78.2260 24.2960 42.3090 O.2 1 BWD -0.3799
|
| 16 |
+
4 N3 78.1740 25.3310 40.2610 N.am 1 BWD -0.1864
|
| 17 |
+
5 C4 78.0770 26.4150 39.4140 C.2 1 BWD 0.1888
|
| 18 |
+
6 O4 78.1310 26.3090 38.2070 O.2 1 BWD -0.4134
|
| 19 |
+
7 C5 77.9220 27.7380 40.1450 C.2 1 BWD 0.0774
|
| 20 |
+
8 BR5 77.7130 29.3370 39.1690 Br 1 BWD -0.0876
|
| 21 |
+
9 C6 77.8770 27.7360 41.4940 C.2 1 BWD 0.0706
|
| 22 |
+
10 C7 77.8990 26.7760 43.7040 C.3 1 BWD 0.1227
|
| 23 |
+
11 C8 76.5990 26.2400 44.2790 C.3 1 BWD 0.0570
|
| 24 |
+
12 N8 75.4960 27.2190 43.9740 N.4 1 BWD 0.2347
|
| 25 |
+
13 C9 76.6350 25.9120 45.7760 C.2 1 BWD 0.0872
|
| 26 |
+
14 O91 75.7940 26.4080 46.4900 O.co2 1 BWD -0.5642
|
| 27 |
+
15 O92 77.6170 25.1630 46.1440 O.co2 1 BWD -0.5642
|
| 28 |
+
16 H1 78.2801 24.4394 39.8209 H 1 BWD 0.2259
|
| 29 |
+
17 H2 77.7296 28.6872 42.0033 H 1 BWD 0.1254
|
| 30 |
+
18 H3 77.9722 27.8461 43.9481 H 1 BWD 0.0698
|
| 31 |
+
19 H4 78.7351 26.2352 44.1714 H 1 BWD 0.0698
|
| 32 |
+
20 H5 76.3750 25.2999 43.7536 H 1 BWD 0.1053
|
| 33 |
+
21 H6 74.6270 26.8742 44.3509 H 1 BWD 0.2011
|
| 34 |
+
22 H7 75.4096 27.3275 42.9756 H 1 BWD 0.2011
|
| 35 |
+
23 H8 75.7130 28.1105 44.3914 H 1 BWD 0.2011
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 am
|
| 38 |
+
2 1 9 am
|
| 39 |
+
3 1 10 1
|
| 40 |
+
4 2 3 2
|
| 41 |
+
5 2 4 am
|
| 42 |
+
6 4 5 am
|
| 43 |
+
7 5 6 2
|
| 44 |
+
8 5 7 1
|
| 45 |
+
9 7 8 1
|
| 46 |
+
10 7 9 2
|
| 47 |
+
11 10 11 1
|
| 48 |
+
12 11 12 1
|
| 49 |
+
13 11 13 1
|
| 50 |
+
14 13 14 ar
|
| 51 |
+
15 13 15 ar
|
| 52 |
+
16 4 16 1
|
| 53 |
+
17 9 17 1
|
| 54 |
+
18 10 18 1
|
| 55 |
+
19 10 19 1
|
| 56 |
+
20 11 20 1
|
| 57 |
+
21 12 21 1
|
| 58 |
+
22 12 22 1
|
| 59 |
+
23 12 23 1
|
| 60 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 61 |
+
1 BWD 1
|
| 62 |
+
|
1mxu/1mxu_ligand.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1mxu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
78.0040 26.6240 42.2490 N 0 0 0 0 0
|
| 6 |
+
78.1420 25.3240 41.6740 C 0 0 0 0 0
|
| 7 |
+
78.2260 24.2960 42.3090 O 0 0 0 0 0
|
| 8 |
+
78.1740 25.3310 40.2610 N 0 0 0 0 0
|
| 9 |
+
78.0770 26.4150 39.4140 C 0 0 0 0 0
|
| 10 |
+
78.1310 26.3090 38.2070 O 0 0 0 0 0
|
| 11 |
+
77.9220 27.7380 40.1450 C 0 0 0 0 0
|
| 12 |
+
77.7130 29.3370 39.1690 Br 0 0 0 0 0
|
| 13 |
+
77.8770 27.7360 41.4940 C 0 0 0 0 0
|
| 14 |
+
77.8990 26.7760 43.7040 C 0 0 0 0 0
|
| 15 |
+
76.5990 26.2400 44.2790 C 0 0 0 0 0
|
| 16 |
+
75.4960 27.2190 43.9740 N 0 3 0 0 0
|
| 17 |
+
76.6350 25.9120 45.7760 C 0 0 0 0 0
|
| 18 |
+
75.7940 26.4080 46.4900 O 0 0 0 0 0
|
| 19 |
+
77.6170 25.1630 46.1440 O 0 0 0 0 0
|
| 20 |
+
78.2823 24.4215 39.8121 H 0 0 0 0 0
|
| 21 |
+
77.7295 28.6881 42.0038 H 0 0 0 0 0
|
| 22 |
+
77.9390 27.8426 43.9250 H 0 0 0 0 0
|
| 23 |
+
78.7137 26.2069 44.1518 H 0 0 0 0 0
|
| 24 |
+
76.4201 25.2788 43.7971 H 0 0 0 0 0
|
| 25 |
+
74.6173 26.8691 44.3558 H 0 0 0 0 0
|
| 26 |
+
75.7167 28.1206 44.3968 H 0 0 0 0 0
|
| 27 |
+
75.4096 27.3280 42.9635 H 0 0 0 0 0
|
| 28 |
+
78.1297 24.9080 45.3735 H 0 0 0 0 0
|
| 29 |
+
1 2 1 0 0 0
|
| 30 |
+
1 9 1 0 0 0
|
| 31 |
+
1 10 1 0 0 0
|
| 32 |
+
2 3 2 0 0 0
|
| 33 |
+
2 4 1 0 0 0
|
| 34 |
+
4 5 1 0 0 0
|
| 35 |
+
5 6 2 0 0 0
|
| 36 |
+
5 7 1 0 0 0
|
| 37 |
+
7 8 1 0 0 0
|
| 38 |
+
7 9 2 0 0 0
|
| 39 |
+
10 11 1 0 0 0
|
| 40 |
+
11 12 1 0 0 0
|
| 41 |
+
11 13 1 0 0 0
|
| 42 |
+
13 14 2 0 0 0
|
| 43 |
+
13 15 1 0 0 0
|
| 44 |
+
4 16 1 0 0 0
|
| 45 |
+
9 17 1 0 0 0
|
| 46 |
+
10 18 1 0 0 0
|
| 47 |
+
10 19 1 0 0 0
|
| 48 |
+
11 20 1 0 0 0
|
| 49 |
+
12 21 1 0 0 0
|
| 50 |
+
12 22 1 0 0 0
|
| 51 |
+
12 23 1 0 0 0
|
| 52 |
+
15 24 1 0 0 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
1mxu/1mxu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mxu/1mxu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tsv/1tsv_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tsv_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 14.4780 48.7240 -54.1800 N.am 1 UMP -0.1618
|
| 14 |
+
2 C2 13.8840 47.5730 -53.6230 C.2 1 UMP 0.3327
|
| 15 |
+
3 N3 13.0460 47.7830 -52.5440 N.am 1 UMP -0.1865
|
| 16 |
+
4 C4 12.7710 49.0380 -52.0070 C.2 1 UMP 0.1822
|
| 17 |
+
5 C5 13.4240 50.1590 -52.6500 C.2 1 UMP 0.0062
|
| 18 |
+
6 C6 14.2650 49.9320 -53.7330 C.2 1 UMP 0.0590
|
| 19 |
+
7 O2 14.0320 46.4210 -54.0160 O.2 1 UMP -0.3815
|
| 20 |
+
8 O4 12.0050 49.1630 -51.0540 O.2 1 UMP -0.4124
|
| 21 |
+
9 C1 15.4790 48.6790 -55.2520 C.3 1 UMP 0.1800
|
| 22 |
+
10 C2 14.9760 48.2180 -56.6210 C.3 1 UMP 0.0316
|
| 23 |
+
11 C3 16.2260 48.4520 -57.4530 C.3 1 UMP 0.0890
|
| 24 |
+
12 C4 16.7110 49.8670 -57.0920 C.3 1 UMP 0.1156
|
| 25 |
+
13 O3 17.1700 47.4470 -57.0150 O.3 1 UMP -0.3890
|
| 26 |
+
14 O4 16.3050 49.8920 -55.6460 O.3 1 UMP -0.3387
|
| 27 |
+
15 C5 15.9090 50.9220 -57.8610 C.3 1 UMP 0.1071
|
| 28 |
+
16 O5 16.3650 50.8260 -59.2460 O.3 1 UMP -0.2734
|
| 29 |
+
17 P 15.8210 51.6810 -60.4910 P.3 1 UMP 0.2008
|
| 30 |
+
18 O1P 16.7450 51.6980 -61.6670 O.co2 1 UMP -0.5537
|
| 31 |
+
19 O2P 14.6320 50.9900 -61.0030 O.co2 1 UMP -0.5537
|
| 32 |
+
20 O3P 15.4760 53.0790 -60.0670 O.co2 1 UMP -0.5537
|
| 33 |
+
21 H1 12.6114 46.9863 -52.1241 H 1 UMP 0.2259
|
| 34 |
+
22 H2 13.2574 51.1724 -52.2878 H 1 UMP 0.0258
|
| 35 |
+
23 H3 14.7545 50.7759 -54.2168 H 1 UMP 0.1178
|
| 36 |
+
24 H4 16.1967 47.9257 -54.8950 H 1 UMP 0.0970
|
| 37 |
+
25 H5 14.1313 48.8286 -56.9725 H 1 UMP 0.0345
|
| 38 |
+
26 H6 14.6836 47.1576 -56.6128 H 1 UMP 0.0345
|
| 39 |
+
27 H7 16.0292 48.3664 -58.5319 H 1 UMP 0.0622
|
| 40 |
+
28 H8 17.7918 50.0043 -57.2439 H 1 UMP 0.0649
|
| 41 |
+
29 H9 16.8458 46.5856 -57.2504 H 1 UMP 0.2099
|
| 42 |
+
30 H10 16.1097 51.9260 -57.4589 H 1 UMP 0.0639
|
| 43 |
+
31 H11 14.8318 50.7093 -57.7954 H 1 UMP 0.0639
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 am
|
| 46 |
+
2 1 6 1
|
| 47 |
+
3 1 9 1
|
| 48 |
+
4 2 3 am
|
| 49 |
+
5 2 7 2
|
| 50 |
+
6 3 4 am
|
| 51 |
+
7 4 5 1
|
| 52 |
+
8 4 8 2
|
| 53 |
+
9 5 6 2
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 9 14 1
|
| 56 |
+
12 10 11 1
|
| 57 |
+
13 11 12 1
|
| 58 |
+
14 11 13 1
|
| 59 |
+
15 12 14 1
|
| 60 |
+
16 12 15 1
|
| 61 |
+
17 15 16 1
|
| 62 |
+
18 16 17 1
|
| 63 |
+
19 17 18 ar
|
| 64 |
+
20 17 19 ar
|
| 65 |
+
21 17 20 ar
|
| 66 |
+
22 3 21 1
|
| 67 |
+
23 5 22 1
|
| 68 |
+
24 6 23 1
|
| 69 |
+
25 9 24 1
|
| 70 |
+
26 10 25 1
|
| 71 |
+
27 10 26 1
|
| 72 |
+
28 11 27 1
|
| 73 |
+
29 12 28 1
|
| 74 |
+
30 13 29 1
|
| 75 |
+
31 15 30 1
|
| 76 |
+
32 15 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 UMP 1
|
| 79 |
+
|
1tsv/1tsv_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tsv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.4780 48.7240 -54.1800 N 0 0 0 0 0
|
| 6 |
+
13.8840 47.5730 -53.6230 C 0 0 0 0 0
|
| 7 |
+
13.0460 47.7830 -52.5440 N 0 0 0 0 0
|
| 8 |
+
12.7710 49.0380 -52.0070 C 0 0 0 0 0
|
| 9 |
+
13.4240 50.1590 -52.6500 C 0 0 0 0 0
|
| 10 |
+
14.2650 49.9320 -53.7330 C 0 0 0 0 0
|
| 11 |
+
14.0320 46.4210 -54.0160 O 0 0 0 0 0
|
| 12 |
+
12.0050 49.1630 -51.0540 O 0 0 0 0 0
|
| 13 |
+
15.4790 48.6790 -55.2520 C 0 0 0 0 0
|
| 14 |
+
14.9760 48.2180 -56.6210 C 0 0 0 0 0
|
| 15 |
+
16.2260 48.4520 -57.4530 C 0 0 0 0 0
|
| 16 |
+
16.7110 49.8670 -57.0920 C 0 0 0 0 0
|
| 17 |
+
17.1700 47.4470 -57.0150 O 0 0 0 0 0
|
| 18 |
+
16.3050 49.8920 -55.6460 O 0 0 0 0 0
|
| 19 |
+
15.9090 50.9220 -57.8610 C 0 0 0 0 0
|
| 20 |
+
16.3650 50.8260 -59.2460 O 0 0 0 0 0
|
| 21 |
+
15.8210 51.6810 -60.4910 P 0 0 0 0 0
|
| 22 |
+
16.7450 51.6980 -61.6670 O 0 0 0 0 0
|
| 23 |
+
14.6320 50.9900 -61.0030 O 0 0 0 0 0
|
| 24 |
+
15.4760 53.0790 -60.0670 O 0 0 0 0 0
|
| 25 |
+
12.6027 46.9704 -52.1157 H 0 0 0 0 0
|
| 26 |
+
13.2573 51.1733 -52.2874 H 0 0 0 0 0
|
| 27 |
+
14.7549 50.7767 -54.2173 H 0 0 0 0 0
|
| 28 |
+
16.0985 47.9798 -54.6904 H 0 0 0 0 0
|
| 29 |
+
14.0918 48.7464 -56.9776 H 0 0 0 0 0
|
| 30 |
+
14.6052 47.1933 -56.6432 H 0 0 0 0 0
|
| 31 |
+
16.0817 48.3815 -58.5311 H 0 0 0 0 0
|
| 32 |
+
17.7604 50.0699 -57.3060 H 0 0 0 0 0
|
| 33 |
+
17.9885 47.5422 -57.5075 H 0 0 0 0 0
|
| 34 |
+
16.0709 51.9207 -57.4555 H 0 0 0 0 0
|
| 35 |
+
14.8364 50.7454 -57.7805 H 0 0 0 0 0
|
| 36 |
+
17.5630 52.1375 -61.4235 H 0 0 0 0 0
|
| 37 |
+
16.2642 53.5153 -59.7354 H 0 0 0 0 0
|
| 38 |
+
1 2 1 0 0 0
|
| 39 |
+
1 6 1 0 0 0
|
| 40 |
+
1 9 1 0 0 0
|
| 41 |
+
2 3 1 0 0 0
|
| 42 |
+
2 7 2 0 0 0
|
| 43 |
+
3 4 1 0 0 0
|
| 44 |
+
4 5 1 0 0 0
|
| 45 |
+
4 8 2 0 0 0
|
| 46 |
+
5 6 2 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
9 14 1 0 0 0
|
| 49 |
+
10 11 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
11 13 1 0 0 0
|
| 52 |
+
12 14 1 0 0 0
|
| 53 |
+
12 15 1 0 0 0
|
| 54 |
+
15 16 1 0 0 0
|
| 55 |
+
16 17 1 0 0 0
|
| 56 |
+
17 18 1 0 0 0
|
| 57 |
+
17 19 2 0 0 0
|
| 58 |
+
17 20 1 0 0 0
|
| 59 |
+
3 21 1 0 0 0
|
| 60 |
+
5 22 1 0 0 0
|
| 61 |
+
6 23 1 0 0 0
|
| 62 |
+
9 24 1 0 0 0
|
| 63 |
+
10 25 1 0 0 0
|
| 64 |
+
10 26 1 0 0 0
|
| 65 |
+
11 27 1 0 0 0
|
| 66 |
+
12 28 1 0 0 0
|
| 67 |
+
13 29 1 0 0 0
|
| 68 |
+
15 30 1 0 0 0
|
| 69 |
+
15 31 1 0 0 0
|
| 70 |
+
18 32 1 0 0 0
|
| 71 |
+
20 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1tsv/1tsv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tsv/1tsv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b8v/2b8v_ligand.mol2
ADDED
|
@@ -0,0 +1,163 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2b8v_ligand
|
| 7 |
+
72 75 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
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| 96 |
+
17 16 4 0 0 0
|
| 97 |
+
18 17 4 0 0 0
|
| 98 |
+
17 20 1 0 0 0
|
| 99 |
+
19 21 2 0 0 0
|
| 100 |
+
19 28 1 0 0 0
|
| 101 |
+
20 22 1 0 0 0
|
| 102 |
+
20 29 1 0 0 0
|
| 103 |
+
23 24 4 0 0 0
|
| 104 |
+
28 23 4 0 0 0
|
| 105 |
+
24 25 4 0 0 0
|
| 106 |
+
26 25 4 0 0 0
|
| 107 |
+
27 26 4 0 0 0
|
| 108 |
+
28 27 4 0 0 0
|
| 109 |
+
29 30 1 0 0 0
|
| 110 |
+
29 31 2 0 0 0
|
| 111 |
+
29 32 2 0 0 0
|
| 112 |
+
33 34 4 0 0 0
|
| 113 |
+
33 38 4 0 0 0
|
| 114 |
+
34 35 4 0 0 0
|
| 115 |
+
35 36 4 0 0 0
|
| 116 |
+
36 37 4 0 0 0
|
| 117 |
+
37 38 4 0 0 0
|
| 118 |
+
1 39 1 0 0 0
|
| 119 |
+
1 40 1 0 0 0
|
| 120 |
+
2 41 1 0 0 0
|
| 121 |
+
3 42 1 0 0 0
|
| 122 |
+
3 43 1 0 0 0
|
| 123 |
+
4 44 1 0 0 0
|
| 124 |
+
4 45 1 0 0 0
|
| 125 |
+
5 46 1 0 0 0
|
| 126 |
+
5 47 1 0 0 0
|
| 127 |
+
6 48 1 0 0 0
|
| 128 |
+
7 49 1 0 0 0
|
| 129 |
+
8 50 1 0 0 0
|
| 130 |
+
11 51 1 0 0 0
|
| 131 |
+
12 52 1 0 0 0
|
| 132 |
+
12 53 1 0 0 0
|
| 133 |
+
14 54 1 0 0 0
|
| 134 |
+
16 55 1 0 0 0
|
| 135 |
+
18 56 1 0 0 0
|
| 136 |
+
22 57 1 0 0 0
|
| 137 |
+
22 58 1 0 0 0
|
| 138 |
+
22 59 1 0 0 0
|
| 139 |
+
23 60 1 0 0 0
|
| 140 |
+
24 61 1 0 0 0
|
| 141 |
+
25 62 1 0 0 0
|
| 142 |
+
26 63 1 0 0 0
|
| 143 |
+
27 64 1 0 0 0
|
| 144 |
+
30 65 1 0 0 0
|
| 145 |
+
30 66 1 0 0 0
|
| 146 |
+
30 67 1 0 0 0
|
| 147 |
+
33 68 1 0 0 0
|
| 148 |
+
34 69 1 0 0 0
|
| 149 |
+
35 70 1 0 0 0
|
| 150 |
+
36 71 1 0 0 0
|
| 151 |
+
37 72 1 0 0 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
2b8v/2b8v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b8v/2b8v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bkz/2bkz_ligand.mol2
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2bkz_ligand
|
| 7 |
+
39 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -8.4480 205.0660 115.1720 C.ar 1 SBC -0.0394
|
| 14 |
+
2 C2 -9.7390 204.5640 114.8570 C.ar 1 SBC -0.0243
|
| 15 |
+
3 C3 -10.7550 205.4590 114.3880 C.ar 1 SBC 0.1080
|
| 16 |
+
4 C4 -10.4350 206.8480 114.2550 C.ar 1 SBC -0.0243
|
| 17 |
+
5 C5 -9.1610 207.3380 114.5650 C.ar 1 SBC -0.0394
|
| 18 |
+
6 C6 -8.1830 206.4490 115.0190 C.ar 1 SBC 0.1008
|
| 19 |
+
7 N7 -11.9510 205.0490 114.0950 N.pl3 1 SBC -0.1678
|
| 20 |
+
8 C8 -12.5900 204.9980 112.8000 C.2 1 SBC 0.0887
|
| 21 |
+
9 C9 -13.9050 204.4870 113.0170 C.2 1 SBC -0.0106
|
| 22 |
+
10 C10 -14.0260 204.2480 114.4020 C.2 1 SBC 0.1031
|
| 23 |
+
11 N11 -12.8260 204.5970 115.0240 N.2 1 SBC -0.1954
|
| 24 |
+
12 C12 -12.1430 205.3610 111.4240 C.2 1 SBC 0.0273
|
| 25 |
+
13 C13 -14.8570 204.1180 111.8240 C.3 1 SBC -0.0191
|
| 26 |
+
14 C14 -14.4400 204.6890 110.4200 C.3 1 SBC 0.0174
|
| 27 |
+
15 C15 -12.9800 205.2250 110.3120 C.2 1 SBC 0.0833
|
| 28 |
+
16 C16 -10.9410 205.8690 110.9420 C.2 1 SBC -0.0034
|
| 29 |
+
17 N17 -12.2880 205.6450 109.2060 N.pl3 1 SBC -0.2146
|
| 30 |
+
18 N18 -11.0560 206.0340 109.5810 N.2 1 SBC -0.2288
|
| 31 |
+
19 C19 -15.2650 203.6970 115.1440 C.2 1 SBC 0.2038
|
| 32 |
+
20 N20 -15.2030 203.5360 116.4660 N.am 1 SBC -0.3006
|
| 33 |
+
21 O21 -16.3080 203.4050 114.5520 O.2 1 SBC -0.3874
|
| 34 |
+
22 S22 -6.6210 207.0820 115.3970 S.o2 1 SBC 0.0627
|
| 35 |
+
23 O23 -6.6960 208.0660 116.7540 O.2 1 SBC -0.1514
|
| 36 |
+
24 O24 -5.5950 205.8990 115.6190 O.2 1 SBC -0.1514
|
| 37 |
+
25 N25 -6.0670 208.0420 114.0760 N.am 1 SBC -0.2617
|
| 38 |
+
26 H1 -7.6725 204.3966 115.5263 H 1 SBC 0.0619
|
| 39 |
+
27 H2 -9.9547 203.5078 114.9710 H 1 SBC 0.0585
|
| 40 |
+
28 H3 -11.1967 207.5360 113.9063 H 1 SBC 0.0585
|
| 41 |
+
29 H4 -8.9361 208.3926 114.4544 H 1 SBC 0.0619
|
| 42 |
+
30 H5 -15.8604 204.5015 112.0607 H 1 SBC 0.0380
|
| 43 |
+
31 H6 -14.8925 203.0213 111.7462 H 1 SBC 0.0380
|
| 44 |
+
32 H7 -15.1222 205.5167 110.1761 H 1 SBC 0.0502
|
| 45 |
+
33 H8 -14.5598 203.8846 109.6794 H 1 SBC 0.0502
|
| 46 |
+
34 H9 -10.0597 206.0971 111.5397 H 1 SBC 0.0641
|
| 47 |
+
35 H10 -12.6525 205.6603 108.2428 H 1 SBC 0.2554
|
| 48 |
+
36 H11 -15.9941 203.1808 116.9641 H 1 SBC 0.1807
|
| 49 |
+
37 H12 -14.3654 203.7704 116.9595 H 1 SBC 0.1807
|
| 50 |
+
38 H13 -5.1739 208.4894 114.1230 H 1 SBC 0.1634
|
| 51 |
+
39 H14 -6.6388 208.1513 113.2629 H 1 SBC 0.1634
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 ar
|
| 54 |
+
2 1 6 ar
|
| 55 |
+
3 2 3 ar
|
| 56 |
+
4 3 4 ar
|
| 57 |
+
5 3 7 1
|
| 58 |
+
6 4 5 ar
|
| 59 |
+
7 5 6 ar
|
| 60 |
+
8 6 22 1
|
| 61 |
+
9 7 8 1
|
| 62 |
+
10 7 11 1
|
| 63 |
+
11 8 9 2
|
| 64 |
+
12 8 12 1
|
| 65 |
+
13 9 10 1
|
| 66 |
+
14 9 13 1
|
| 67 |
+
15 10 11 2
|
| 68 |
+
16 10 19 1
|
| 69 |
+
17 12 15 2
|
| 70 |
+
18 12 16 1
|
| 71 |
+
19 13 14 1
|
| 72 |
+
20 14 15 1
|
| 73 |
+
21 15 17 1
|
| 74 |
+
22 16 18 2
|
| 75 |
+
23 17 18 1
|
| 76 |
+
24 19 20 am
|
| 77 |
+
25 19 21 2
|
| 78 |
+
26 22 23 2
|
| 79 |
+
27 22 24 2
|
| 80 |
+
28 22 25 am
|
| 81 |
+
29 1 26 1
|
| 82 |
+
30 2 27 1
|
| 83 |
+
31 4 28 1
|
| 84 |
+
32 5 29 1
|
| 85 |
+
33 13 30 1
|
| 86 |
+
34 13 31 1
|
| 87 |
+
35 14 32 1
|
| 88 |
+
36 14 33 1
|
| 89 |
+
37 16 34 1
|
| 90 |
+
38 17 35 1
|
| 91 |
+
39 20 36 1
|
| 92 |
+
40 20 37 1
|
| 93 |
+
41 25 38 1
|
| 94 |
+
42 25 39 1
|
| 95 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 96 |
+
1 SBC 1
|
| 97 |
+
|
2bkz/2bkz_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2bkz_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
38 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.4480 205.0660 115.1720 C 0 0 0 0 0
|
| 6 |
+
-9.7390 204.5640 114.8570 C 0 0 0 0 0
|
| 7 |
+
-10.7550 205.4590 114.3880 C 0 0 0 0 0
|
| 8 |
+
-10.4350 206.8480 114.2550 C 0 0 0 0 0
|
| 9 |
+
-9.1610 207.3380 114.5650 C 0 0 0 0 0
|
| 10 |
+
-8.1830 206.4490 115.0190 C 0 0 0 0 0
|
| 11 |
+
-11.9510 205.0490 114.0950 N 0 0 0 0 0
|
| 12 |
+
-12.5900 204.9980 112.8000 C 0 0 0 0 0
|
| 13 |
+
-13.9050 204.4870 113.0170 C 0 0 0 0 0
|
| 14 |
+
-14.0260 204.2480 114.4020 C 0 0 0 0 0
|
| 15 |
+
-12.8260 204.5970 115.0240 N 0 0 0 0 0
|
| 16 |
+
-12.1430 205.3610 111.4240 C 0 0 0 0 0
|
| 17 |
+
-14.8570 204.1180 111.8240 C 0 0 0 0 0
|
| 18 |
+
-14.4400 204.6890 110.4200 C 0 0 0 0 0
|
| 19 |
+
-12.9800 205.2250 110.3120 C 0 0 0 0 0
|
| 20 |
+
-10.9410 205.8690 110.9420 C 0 0 0 0 0
|
| 21 |
+
-12.2880 205.6450 109.2060 N 0 0 0 0 0
|
| 22 |
+
-11.0560 206.0340 109.5810 N 0 0 0 0 0
|
| 23 |
+
-15.2650 203.6970 115.1440 C 0 0 0 0 0
|
| 24 |
+
-15.2030 203.5360 116.4660 N 0 0 0 0 0
|
| 25 |
+
-16.3080 203.4050 114.5520 O 0 0 0 0 0
|
| 26 |
+
-6.6210 207.0820 115.3970 S 0 0 0 0 0
|
| 27 |
+
-6.6960 208.0660 116.7540 O 0 0 0 0 0
|
| 28 |
+
-5.5950 205.8990 115.6190 O 0 0 0 0 0
|
| 29 |
+
-6.0670 208.0420 114.0760 N 0 0 0 0 0
|
| 30 |
+
-7.6682 204.3929 115.5283 H 0 0 0 0 0
|
| 31 |
+
-9.9559 203.5020 114.9716 H 0 0 0 0 0
|
| 32 |
+
-11.2009 207.5398 113.9043 H 0 0 0 0 0
|
| 33 |
+
-8.9348 208.3985 114.4538 H 0 0 0 0 0
|
| 34 |
+
-15.8290 204.5521 112.0582 H 0 0 0 0 0
|
| 35 |
+
-14.8350 203.0318 111.7352 H 0 0 0 0 0
|
| 36 |
+
-15.0949 205.5385 110.2263 H 0 0 0 0 0
|
| 37 |
+
-14.5167 203.8607 109.7157 H 0 0 0 0 0
|
| 38 |
+
-10.0589 206.0973 111.5403 H 0 0 0 0 0
|
| 39 |
+
-16.0107 203.1759 116.9743 H 0 0 0 0 0
|
| 40 |
+
-14.3479 203.7729 116.9691 H 0 0 0 0 0
|
| 41 |
+
-5.8530 209.0292 114.2174 H 0 0 0 0 0
|
| 42 |
+
-5.9533 207.6226 113.1532 H 0 0 0 0 0
|
| 43 |
+
1 2 4 0 0 0
|
| 44 |
+
1 6 4 0 0 0
|
| 45 |
+
2 3 4 0 0 0
|
| 46 |
+
3 4 4 0 0 0
|
| 47 |
+
3 7 1 0 0 0
|
| 48 |
+
4 5 4 0 0 0
|
| 49 |
+
5 6 4 0 0 0
|
| 50 |
+
6 22 1 0 0 0
|
| 51 |
+
7 8 4 0 0 0
|
| 52 |
+
7 11 4 0 0 0
|
| 53 |
+
8 9 4 0 0 0
|
| 54 |
+
8 12 1 0 0 0
|
| 55 |
+
9 10 4 0 0 0
|
| 56 |
+
9 13 1 0 0 0
|
| 57 |
+
10 11 4 0 0 0
|
| 58 |
+
10 19 1 0 0 0
|
| 59 |
+
12 15 4 0 0 0
|
| 60 |
+
12 16 4 0 0 0
|
| 61 |
+
13 14 1 0 0 0
|
| 62 |
+
14 15 1 0 0 0
|
| 63 |
+
15 17 4 0 0 0
|
| 64 |
+
16 18 4 0 0 0
|
| 65 |
+
17 18 4 0 0 0
|
| 66 |
+
19 20 1 0 0 0
|
| 67 |
+
19 21 2 0 0 0
|
| 68 |
+
22 23 2 0 0 0
|
| 69 |
+
22 24 2 0 0 0
|
| 70 |
+
22 25 1 0 0 0
|
| 71 |
+
1 26 1 0 0 0
|
| 72 |
+
2 27 1 0 0 0
|
| 73 |
+
4 28 1 0 0 0
|
| 74 |
+
5 29 1 0 0 0
|
| 75 |
+
13 30 1 0 0 0
|
| 76 |
+
13 31 1 0 0 0
|
| 77 |
+
14 32 1 0 0 0
|
| 78 |
+
14 33 1 0 0 0
|
| 79 |
+
16 34 1 0 0 0
|
| 80 |
+
20 35 1 0 0 0
|
| 81 |
+
20 36 1 0 0 0
|
| 82 |
+
25 37 1 0 0 0
|
| 83 |
+
25 38 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
2bkz/2bkz_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bkz/2bkz_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fo4/2fo4_ligand.mol2
ADDED
|
@@ -0,0 +1,272 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2fo4_ligand
|
| 7 |
+
127 129 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 49.5070 56.6560 4.3310 N.4 1 SER 0.2396
|
| 14 |
+
2 CA 48.2820 57.3620 3.8510 C.3 1 SER 0.0885
|
| 15 |
+
3 C 47.9800 56.9710 2.4100 C.2 1 SER 0.2290
|
| 16 |
+
4 O 48.8150 57.1560 1.5290 O.2 1 SER -0.3906
|
| 17 |
+
5 CB 48.4800 58.8810 3.9460 C.3 1 SER 0.1041
|
| 18 |
+
6 OG 47.2940 59.5770 3.6080 O.3 1 SER -0.3870
|
| 19 |
+
7 N 46.7890 56.4300 2.1760 N.am 1 ALA -0.2612
|
| 20 |
+
8 CA 46.3860 56.0210 0.8370 C.3 1 ALA 0.1285
|
| 21 |
+
9 C 46.2380 57.2250 -0.0810 C.2 1 ALA 0.2061
|
| 22 |
+
10 O 46.0020 58.3390 0.3740 O.2 1 ALA -0.3942
|
| 23 |
+
11 CB 45.0770 55.2550 0.8900 C.3 1 ALA -0.0244
|
| 24 |
+
12 N 46.3600 57.0070 -1.3980 N.am 1 PRO -0.2498
|
| 25 |
+
13 CA 46.2390 58.0900 -2.3740 C.3 1 PRO 0.1338
|
| 26 |
+
14 C 44.8090 58.5770 -2.5380 C.2 1 PRO 0.2042
|
| 27 |
+
15 O 43.8560 57.9150 -2.1390 O.2 1 PRO -0.3944
|
| 28 |
+
16 CB 46.7660 57.4540 -3.6480 C.3 1 PRO -0.0104
|
| 29 |
+
17 CG 46.2480 56.0460 -3.5270 C.3 1 PRO -0.0281
|
| 30 |
+
18 CD 46.5500 55.7090 -2.0770 C.3 1 PRO 0.0369
|
| 31 |
+
19 N 44.6750 59.7460 -3.1420 N.am 1 ASP -0.2622
|
| 32 |
+
20 CA 43.3750 60.3370 -3.3870 C.3 1 ASP 0.1423
|
| 33 |
+
21 C 42.9620 59.9100 -4.7960 C.2 1 ASP 0.2057
|
| 34 |
+
22 O 43.5660 60.3450 -5.7710 O.2 1 ASP -0.3943
|
| 35 |
+
23 CB 43.4980 61.8610 -3.2890 C.3 1 ASP 0.0406
|
| 36 |
+
24 CG 42.1860 62.5690 -3.5120 C.2 1 ASP 0.0393
|
| 37 |
+
25 OD1 42.1750 63.8200 -3.4760 O.co2 1 ASP -0.5688
|
| 38 |
+
26 OD2 41.1680 61.8750 -3.7260 O.co2 1 ASP -0.5688
|
| 39 |
+
27 N 41.9510 59.0530 -4.9090 N.am 1 PHE -0.2618
|
| 40 |
+
28 CA 41.5040 58.5810 -6.2240 C.3 1 PHE 0.1404
|
| 41 |
+
29 C 40.4920 59.4990 -6.8990 C.2 1 PHE 0.2060
|
| 42 |
+
30 O 39.5870 60.0230 -6.2570 O.2 1 PHE -0.3942
|
| 43 |
+
31 CB 40.8810 57.1820 -6.1290 C.3 1 PHE 0.0214
|
| 44 |
+
32 CG 41.8130 56.1260 -5.6090 C.ar 1 PHE -0.0386
|
| 45 |
+
33 CD1 41.7780 55.7460 -4.2670 C.ar 1 PHE -0.0601
|
| 46 |
+
34 CD2 42.7200 55.4970 -6.4630 C.ar 1 PHE -0.0601
|
| 47 |
+
35 CE1 42.6310 54.7530 -3.7790 C.ar 1 PHE -0.0686
|
| 48 |
+
36 CE2 43.5810 54.5010 -5.9910 C.ar 1 PHE -0.0686
|
| 49 |
+
37 CZ 43.5340 54.1290 -4.6430 C.ar 1 PHE -0.0687
|
| 50 |
+
38 N 40.6470 59.6840 -8.2060 N.am 1 ARG -0.2636
|
| 51 |
+
39 CA 39.7290 60.5200 -8.9790 C.3 1 ARG 0.1313
|
| 52 |
+
40 C 39.2080 59.6940 -10.1580 C.2 1 ARG 0.2064
|
| 53 |
+
41 O 39.9400 58.8770 -10.7170 O.2 1 ARG -0.3942
|
| 54 |
+
42 CB 40.4340 61.7950 -9.4590 C.3 1 ARG -0.0092
|
| 55 |
+
43 CG 40.9670 62.6510 -8.3140 C.3 1 ARG -0.0156
|
| 56 |
+
44 CD 41.4820 64.0000 -8.7860 C.3 1 ARG 0.0627
|
| 57 |
+
45 NE 42.1520 64.7290 -7.7120 N.pl3 1 ARG -0.2723
|
| 58 |
+
46 CZ 42.5350 66.0010 -7.7940 C.cat 1 ARG 0.2882
|
| 59 |
+
47 NH1 43.1410 66.5820 -6.7700 N.pl3 1 ARG -0.2849
|
| 60 |
+
48 NH2 42.3050 66.6980 -8.8970 N.pl3 1 ARG -0.2849
|
| 61 |
+
49 N 37.9330 59.8990 -10.5440 N.am 1 PRO -0.2498
|
| 62 |
+
50 CA 37.2420 59.2070 -11.6360 C.3 1 PRO 0.1337
|
| 63 |
+
51 C 38.0530 58.9110 -12.8810 C.2 1 PRO 0.2035
|
| 64 |
+
52 O 38.9040 59.6900 -13.2910 O.2 1 PRO -0.3944
|
| 65 |
+
53 CB 36.0660 60.1250 -11.9310 C.3 1 PRO -0.0104
|
| 66 |
+
54 CG 35.7370 60.6390 -10.5950 C.3 1 PRO -0.0281
|
| 67 |
+
55 CD 37.0980 61.0080 -10.0550 C.3 1 PRO 0.0369
|
| 68 |
+
56 N 37.7630 57.7620 -13.4750 N.am 1 LEU -0.2695
|
| 69 |
+
57 CA 38.4200 57.3260 -14.6920 C.3 1 LEU 0.0946
|
| 70 |
+
58 C 37.4630 57.5710 -15.8620 C.2 1 LEU 0.0601
|
| 71 |
+
59 O 37.6540 56.9830 -16.9470 O.co2 1 LEU -0.5666
|
| 72 |
+
60 CB 38.7770 55.8410 -14.5670 C.3 1 LEU -0.0156
|
| 73 |
+
61 CG 37.7190 54.8620 -14.0360 C.3 1 LEU -0.0431
|
| 74 |
+
62 CD1 36.6170 54.6610 -15.0600 C.3 1 LEU -0.0625
|
| 75 |
+
63 CD2 38.3810 53.5240 -13.7230 C.3 1 LEU -0.0625
|
| 76 |
+
64 OXT 36.5360 58.3830 -15.6750 O.co2 1 LEU -0.5666
|
| 77 |
+
65 H1 49.6964 56.9224 5.2845 H 1 SER 0.2016
|
| 78 |
+
66 H2 50.2904 56.9092 3.7494 H 1 SER 0.2016
|
| 79 |
+
67 H3 49.3612 55.6598 4.2832 H 1 SER 0.2016
|
| 80 |
+
68 H4 47.4317 57.0716 4.4856 H 1 SER 0.1122
|
| 81 |
+
69 H5 49.2812 59.1818 3.2549 H 1 SER 0.0640
|
| 82 |
+
70 H6 48.7670 59.1412 4.9755 H 1 SER 0.0640
|
| 83 |
+
71 H7 46.5990 59.3245 4.2045 H 1 SER 0.2099
|
| 84 |
+
72 H8 46.1539 56.3005 2.9375 H 1 ALA 0.1884
|
| 85 |
+
73 H9 47.1642 55.3611 0.4262 H 1 ALA 0.0797
|
| 86 |
+
74 H10 44.7870 54.9538 -0.1274 H 1 ALA 0.0277
|
| 87 |
+
75 H11 44.2937 55.8968 1.3196 H 1 ALA 0.0277
|
| 88 |
+
76 H12 45.2014 54.3592 1.5161 H 1 ALA 0.0277
|
| 89 |
+
77 H13 46.8682 58.9427 -2.0791 H 1 PRO 0.0802
|
| 90 |
+
78 H14 47.8653 57.4747 -3.6809 H 1 PRO 0.0313
|
| 91 |
+
79 H15 46.3629 57.9535 -4.5413 H 1 PRO 0.0313
|
| 92 |
+
80 H16 46.7776 55.3672 -4.2116 H 1 PRO 0.0287
|
| 93 |
+
81 H17 45.1677 56.0010 -3.7290 H 1 PRO 0.0287
|
| 94 |
+
82 H18 45.8504 54.9529 -1.6911 H 1 PRO 0.0524
|
| 95 |
+
83 H19 47.5822 55.3471 -1.9602 H 1 PRO 0.0524
|
| 96 |
+
84 H20 45.4947 60.2362 -3.4382 H 1 ASP 0.1884
|
| 97 |
+
85 H21 42.6411 59.9763 -2.6513 H 1 ASP 0.0819
|
| 98 |
+
86 H22 44.2163 62.2051 -4.0477 H 1 ASP 0.0478
|
| 99 |
+
87 H23 43.8709 62.1197 -2.2870 H 1 ASP 0.0478
|
| 100 |
+
88 H24 41.4886 58.7255 -4.0850 H 1 PHE 0.1885
|
| 101 |
+
89 H25 42.3925 58.5237 -6.8699 H 1 PHE 0.0823
|
| 102 |
+
90 H26 40.5485 56.8837 -7.1342 H 1 PHE 0.0474
|
| 103 |
+
91 H27 40.0122 57.2364 -5.4565 H 1 PHE 0.0474
|
| 104 |
+
92 H28 41.0789 56.2282 -3.5933 H 1 PHE 0.0557
|
| 105 |
+
93 H29 42.7577 55.7846 -7.5075 H 1 PHE 0.0557
|
| 106 |
+
94 H30 42.5923 54.4678 -2.7339 H 1 PHE 0.0599
|
| 107 |
+
95 H31 44.2804 54.0202 -6.6654 H 1 PHE 0.0599
|
| 108 |
+
96 H32 44.1976 53.3575 -4.2696 H 1 PHE 0.0559
|
| 109 |
+
97 H33 41.4115 59.2399 -8.6732 H 1 ARG 0.1883
|
| 110 |
+
98 H34 38.8805 60.8089 -8.3414 H 1 ARG 0.0800
|
| 111 |
+
99 H35 39.7171 62.3941 -10.0397 H 1 ARG 0.0313
|
| 112 |
+
100 H36 41.2779 61.5072 -10.1032 H 1 ARG 0.0313
|
| 113 |
+
101 H37 41.7905 62.1111 -7.8238 H 1 ARG 0.0301
|
| 114 |
+
102 H38 40.1553 62.8170 -7.5904 H 1 ARG 0.0301
|
| 115 |
+
103 H39 40.6332 64.5989 -9.1476 H 1 ARG 0.0689
|
| 116 |
+
104 H40 42.1955 63.8414 -9.6081 H 1 ARG 0.0689
|
| 117 |
+
105 H41 42.3404 64.2255 -6.8334 H 1 ARG 0.2642
|
| 118 |
+
106 H42 43.4359 67.5666 -6.8372 H 1 ARG 0.2615
|
| 119 |
+
107 H43 43.3174 66.0494 -5.9062 H 1 ARG 0.2615
|
| 120 |
+
108 H44 41.8342 66.2537 -9.6982 H 1 ARG 0.2615
|
| 121 |
+
109 H45 42.5970 67.6841 -8.9533 H 1 ARG 0.2615
|
| 122 |
+
110 H46 36.8714 58.2421 -11.2598 H 1 PRO 0.0802
|
| 123 |
+
111 H47 35.2223 59.5673 -12.3635 H 1 PRO 0.0313
|
| 124 |
+
112 H48 36.3553 60.9388 -12.6122 H 1 PRO 0.0313
|
| 125 |
+
113 H49 35.2581 59.8658 -9.9763 H 1 PRO 0.0287
|
| 126 |
+
114 H50 35.0797 61.5188 -10.6562 H 1 PRO 0.0287
|
| 127 |
+
115 H51 37.4394 61.9730 -10.4578 H 1 PRO 0.0524
|
| 128 |
+
116 H52 37.0936 61.0503 -8.9558 H 1 PRO 0.0524
|
| 129 |
+
117 H53 37.0644 57.1733 -13.0683 H 1 LEU 0.1875
|
| 130 |
+
118 H54 39.3413 57.9067 -14.8466 H 1 LEU 0.0726
|
| 131 |
+
119 H55 39.6446 55.7737 -13.8942 H 1 LEU 0.0308
|
| 132 |
+
120 H56 39.0632 55.4929 -15.5704 H 1 LEU 0.0308
|
| 133 |
+
121 H57 37.2802 55.2728 -13.1148 H 1 LEU 0.0297
|
| 134 |
+
122 H58 35.8704 53.9580 -14.6620 H 1 LEU 0.0232
|
| 135 |
+
123 H59 37.0473 54.2531 -15.9865 H 1 LEU 0.0232
|
| 136 |
+
124 H60 36.1345 55.6261 -15.2737 H 1 LEU 0.0232
|
| 137 |
+
125 H61 39.1787 53.6744 -12.9807 H 1 LEU 0.0232
|
| 138 |
+
126 H62 38.8115 53.1036 -14.6438 H 1 LEU 0.0232
|
| 139 |
+
127 H63 37.6302 52.8291 -13.3187 H 1 LEU 0.0232
|
| 140 |
+
@<TRIPOS>BOND
|
| 141 |
+
1 1 2 1
|
| 142 |
+
2 2 3 1
|
| 143 |
+
3 2 5 1
|
| 144 |
+
4 3 4 2
|
| 145 |
+
5 3 7 am
|
| 146 |
+
6 5 6 1
|
| 147 |
+
7 7 8 1
|
| 148 |
+
8 8 9 1
|
| 149 |
+
9 8 11 1
|
| 150 |
+
10 9 10 2
|
| 151 |
+
11 9 12 am
|
| 152 |
+
12 12 13 1
|
| 153 |
+
13 12 18 1
|
| 154 |
+
14 13 14 1
|
| 155 |
+
15 13 16 1
|
| 156 |
+
16 14 15 2
|
| 157 |
+
17 14 19 am
|
| 158 |
+
18 16 17 1
|
| 159 |
+
19 17 18 1
|
| 160 |
+
20 19 20 1
|
| 161 |
+
21 20 21 1
|
| 162 |
+
22 20 23 1
|
| 163 |
+
23 21 22 2
|
| 164 |
+
24 21 27 am
|
| 165 |
+
25 23 24 1
|
| 166 |
+
26 24 25 ar
|
| 167 |
+
27 24 26 ar
|
| 168 |
+
28 27 28 1
|
| 169 |
+
29 28 29 1
|
| 170 |
+
30 28 31 1
|
| 171 |
+
31 29 30 2
|
| 172 |
+
32 29 38 am
|
| 173 |
+
33 31 32 1
|
| 174 |
+
34 32 33 ar
|
| 175 |
+
35 32 34 ar
|
| 176 |
+
36 33 35 ar
|
| 177 |
+
37 34 36 ar
|
| 178 |
+
38 35 37 ar
|
| 179 |
+
39 36 37 ar
|
| 180 |
+
40 38 39 1
|
| 181 |
+
41 39 40 1
|
| 182 |
+
42 39 42 1
|
| 183 |
+
43 40 41 2
|
| 184 |
+
44 40 49 am
|
| 185 |
+
45 42 43 1
|
| 186 |
+
46 43 44 1
|
| 187 |
+
47 44 45 1
|
| 188 |
+
48 45 46 ar
|
| 189 |
+
49 46 47 ar
|
| 190 |
+
50 46 48 ar
|
| 191 |
+
51 49 50 1
|
| 192 |
+
52 49 55 1
|
| 193 |
+
53 50 51 1
|
| 194 |
+
54 50 53 1
|
| 195 |
+
55 51 52 2
|
| 196 |
+
56 51 56 am
|
| 197 |
+
57 53 54 1
|
| 198 |
+
58 54 55 1
|
| 199 |
+
59 56 57 1
|
| 200 |
+
60 57 58 1
|
| 201 |
+
61 57 60 1
|
| 202 |
+
62 58 59 ar
|
| 203 |
+
63 58 64 ar
|
| 204 |
+
64 60 61 1
|
| 205 |
+
65 61 62 1
|
| 206 |
+
66 61 63 1
|
| 207 |
+
67 1 65 1
|
| 208 |
+
68 1 66 1
|
| 209 |
+
69 1 67 1
|
| 210 |
+
70 2 68 1
|
| 211 |
+
71 5 69 1
|
| 212 |
+
72 5 70 1
|
| 213 |
+
73 6 71 1
|
| 214 |
+
74 7 72 1
|
| 215 |
+
75 8 73 1
|
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@<TRIPOS>SUBSTRUCTURE
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1 SER 1
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|
2fo4/2fo4_ligand.sdf
ADDED
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@@ -0,0 +1,264 @@
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2fo4_ligand
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+
32 34 4 0 0 0
|
| 168 |
+
33 35 4 0 0 0
|
| 169 |
+
34 36 4 0 0 0
|
| 170 |
+
35 37 4 0 0 0
|
| 171 |
+
36 37 4 0 0 0
|
| 172 |
+
38 39 1 0 0 0
|
| 173 |
+
39 40 1 0 0 0
|
| 174 |
+
39 42 1 0 0 0
|
| 175 |
+
40 41 2 0 0 0
|
| 176 |
+
40 49 1 0 0 0
|
| 177 |
+
42 43 1 0 0 0
|
| 178 |
+
43 44 1 0 0 0
|
| 179 |
+
44 45 1 0 0 0
|
| 180 |
+
45 46 1 0 0 0
|
| 181 |
+
46 47 2 0 0 0
|
| 182 |
+
46 48 1 0 0 0
|
| 183 |
+
49 50 1 0 0 0
|
| 184 |
+
49 55 1 0 0 0
|
| 185 |
+
50 51 1 0 0 0
|
| 186 |
+
50 53 1 0 0 0
|
| 187 |
+
51 52 2 0 0 0
|
| 188 |
+
51 56 1 0 0 0
|
| 189 |
+
53 54 1 0 0 0
|
| 190 |
+
54 55 1 0 0 0
|
| 191 |
+
56 57 1 0 0 0
|
| 192 |
+
57 58 1 0 0 0
|
| 193 |
+
57 60 1 0 0 0
|
| 194 |
+
58 59 1 0 0 0
|
| 195 |
+
58 64 2 0 0 0
|
| 196 |
+
60 61 1 0 0 0
|
| 197 |
+
61 62 1 0 0 0
|
| 198 |
+
61 63 1 0 0 0
|
| 199 |
+
1 65 1 0 0 0
|
| 200 |
+
1 66 1 0 0 0
|
| 201 |
+
1 67 1 0 0 0
|
| 202 |
+
2 68 1 0 0 0
|
| 203 |
+
5 69 1 0 0 0
|
| 204 |
+
5 70 1 0 0 0
|
| 205 |
+
6 71 1 0 0 0
|
| 206 |
+
7 72 1 0 0 0
|
| 207 |
+
8 73 1 0 0 0
|
| 208 |
+
11 74 1 0 0 0
|
| 209 |
+
11 75 1 0 0 0
|
| 210 |
+
11 76 1 0 0 0
|
| 211 |
+
13 77 1 0 0 0
|
| 212 |
+
16 78 1 0 0 0
|
| 213 |
+
16 79 1 0 0 0
|
| 214 |
+
17 80 1 0 0 0
|
| 215 |
+
17 81 1 0 0 0
|
| 216 |
+
18 82 1 0 0 0
|
| 217 |
+
18 83 1 0 0 0
|
| 218 |
+
19 84 1 0 0 0
|
| 219 |
+
20 85 1 0 0 0
|
| 220 |
+
23 86 1 0 0 0
|
| 221 |
+
23 87 1 0 0 0
|
| 222 |
+
25 88 1 0 0 0
|
| 223 |
+
27 89 1 0 0 0
|
| 224 |
+
28 90 1 0 0 0
|
| 225 |
+
31 91 1 0 0 0
|
| 226 |
+
31 92 1 0 0 0
|
| 227 |
+
33 93 1 0 0 0
|
| 228 |
+
34 94 1 0 0 0
|
| 229 |
+
35 95 1 0 0 0
|
| 230 |
+
36 96 1 0 0 0
|
| 231 |
+
37 97 1 0 0 0
|
| 232 |
+
38 98 1 0 0 0
|
| 233 |
+
39 99 1 0 0 0
|
| 234 |
+
42100 1 0 0 0
|
| 235 |
+
42101 1 0 0 0
|
| 236 |
+
43102 1 0 0 0
|
| 237 |
+
43103 1 0 0 0
|
| 238 |
+
44104 1 0 0 0
|
| 239 |
+
44105 1 0 0 0
|
| 240 |
+
45106 1 0 0 0
|
| 241 |
+
47107 1 0 0 0
|
| 242 |
+
48108 1 0 0 0
|
| 243 |
+
48109 1 0 0 0
|
| 244 |
+
50110 1 0 0 0
|
| 245 |
+
53111 1 0 0 0
|
| 246 |
+
53112 1 0 0 0
|
| 247 |
+
54113 1 0 0 0
|
| 248 |
+
54114 1 0 0 0
|
| 249 |
+
55115 1 0 0 0
|
| 250 |
+
55116 1 0 0 0
|
| 251 |
+
56117 1 0 0 0
|
| 252 |
+
57118 1 0 0 0
|
| 253 |
+
59119 1 0 0 0
|
| 254 |
+
60120 1 0 0 0
|
| 255 |
+
60121 1 0 0 0
|
| 256 |
+
61122 1 0 0 0
|
| 257 |
+
62123 1 0 0 0
|
| 258 |
+
62124 1 0 0 0
|
| 259 |
+
62125 1 0 0 0
|
| 260 |
+
63126 1 0 0 0
|
| 261 |
+
63127 1 0 0 0
|
| 262 |
+
63128 1 0 0 0
|
| 263 |
+
M END
|
| 264 |
+
$$$$
|
2fo4/2fo4_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fo4/2fo4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2gg7/2gg7_ligand.mol2
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2gg7_ligand
|
| 7 |
+
27 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O2 -6.2780 -3.0690 6.8550 O.co2 1 U14 -0.5606
|
| 14 |
+
2 C4 -7.0660 -2.4340 7.5870 C.2 1 U14 0.0628
|
| 15 |
+
3 O1 -8.3110 -2.5900 7.5440 O.co2 1 U14 -0.5606
|
| 16 |
+
4 C9 -6.4940 -1.4300 8.5350 C.ar 1 U14 0.0110
|
| 17 |
+
5 C6 -7.3770 -0.6730 9.2980 C.ar 1 U14 -0.0484
|
| 18 |
+
6 C10 -6.9030 0.2760 10.1910 C.ar 1 U14 -0.0576
|
| 19 |
+
7 C7 -5.5350 0.4550 10.3110 C.ar 1 U14 -0.0390
|
| 20 |
+
8 C8 -5.1070 -1.2490 8.6430 C.ar 1 U14 -0.0272
|
| 21 |
+
9 C5 -4.6440 -0.3060 9.5580 C.ar 1 U14 0.0562
|
| 22 |
+
10 N6 -3.2980 0.0090 9.7360 N.2 1 U14 -0.2140
|
| 23 |
+
11 N5 -2.3990 -0.5220 8.9790 N.2 1 U14 -0.2095
|
| 24 |
+
12 C2 -1.1270 -0.0610 9.1740 C.2 1 U14 0.1430
|
| 25 |
+
13 C3 -0.0670 -0.2660 8.3120 C.2 1 U14 0.1954
|
| 26 |
+
14 N4 -0.0660 -1.0480 7.2000 N.pl3 1 U14 -0.2962
|
| 27 |
+
15 N2 1.0240 0.3870 8.7540 N.pl3 1 U14 -0.2062
|
| 28 |
+
16 C1 -0.6550 0.8130 10.1400 C.2 1 U14 0.1024
|
| 29 |
+
17 N3 0.6210 1.0770 9.9000 N.2 1 U14 -0.2338
|
| 30 |
+
18 N1 -1.2960 1.3410 11.2180 N.pl3 1 U14 -0.3351
|
| 31 |
+
19 H1 -8.4450 -0.8263 9.1936 H 1 U14 0.0644
|
| 32 |
+
20 H2 -7.5909 0.8672 10.7846 H 1 U14 0.0623
|
| 33 |
+
21 H3 -5.1521 1.1982 11.0010 H 1 U14 0.0646
|
| 34 |
+
22 H4 -4.4183 -1.8239 8.0346 H 1 U14 0.0661
|
| 35 |
+
23 H5 0.7864 -1.1280 6.6274 H 1 U14 0.1868
|
| 36 |
+
24 H6 -0.9177 -1.5605 6.9301 H 1 U14 0.1868
|
| 37 |
+
25 H7 1.9641 0.3795 8.3332 H 1 U14 0.2463
|
| 38 |
+
26 H8 -0.7977 1.9847 11.8491 H 1 U14 0.1700
|
| 39 |
+
27 H9 -2.2794 1.0969 11.4029 H 1 U14 0.1700
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 2 3 ar
|
| 43 |
+
3 2 4 1
|
| 44 |
+
4 4 5 ar
|
| 45 |
+
5 4 8 ar
|
| 46 |
+
6 5 6 ar
|
| 47 |
+
7 6 7 ar
|
| 48 |
+
8 7 9 ar
|
| 49 |
+
9 8 9 ar
|
| 50 |
+
10 9 10 1
|
| 51 |
+
11 10 11 2
|
| 52 |
+
12 11 12 1
|
| 53 |
+
13 12 13 2
|
| 54 |
+
14 12 16 1
|
| 55 |
+
15 13 14 1
|
| 56 |
+
16 13 15 1
|
| 57 |
+
17 15 17 1
|
| 58 |
+
18 16 17 2
|
| 59 |
+
19 16 18 1
|
| 60 |
+
20 5 19 1
|
| 61 |
+
21 6 20 1
|
| 62 |
+
22 7 21 1
|
| 63 |
+
23 8 22 1
|
| 64 |
+
24 14 23 1
|
| 65 |
+
25 14 24 1
|
| 66 |
+
26 15 25 1
|
| 67 |
+
27 18 26 1
|
| 68 |
+
28 18 27 1
|
| 69 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 70 |
+
1 U14 1
|
| 71 |
+
|
2gg7/2gg7_ligand.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2gg7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.2780 -3.0690 6.8550 O 0 0 0 0 0
|
| 6 |
+
-7.0660 -2.4340 7.5870 C 0 0 0 0 0
|
| 7 |
+
-8.3110 -2.5900 7.5440 O 0 0 0 0 0
|
| 8 |
+
-6.4940 -1.4300 8.5350 C 0 0 0 0 0
|
| 9 |
+
-7.3770 -0.6730 9.2980 C 0 0 0 0 0
|
| 10 |
+
-6.9030 0.2760 10.1910 C 0 0 0 0 0
|
| 11 |
+
-5.5350 0.4550 10.3110 C 0 0 0 0 0
|
| 12 |
+
-5.1070 -1.2490 8.6430 C 0 0 0 0 0
|
| 13 |
+
-4.6440 -0.3060 9.5580 C 0 0 0 0 0
|
| 14 |
+
-3.2980 0.0090 9.7360 N 0 0 0 0 0
|
| 15 |
+
-2.3990 -0.5220 8.9790 N 0 0 0 0 0
|
| 16 |
+
-1.1270 -0.0610 9.1740 C 0 0 0 0 0
|
| 17 |
+
-0.0670 -0.2660 8.3120 C 0 0 0 0 0
|
| 18 |
+
-0.0660 -1.0480 7.2000 N 0 0 0 0 0
|
| 19 |
+
1.0240 0.3870 8.7540 N 0 0 0 0 0
|
| 20 |
+
-0.6550 0.8130 10.1400 C 0 0 0 0 0
|
| 21 |
+
0.6210 1.0770 9.9000 N 0 0 0 0 0
|
| 22 |
+
-1.2960 1.3410 11.2180 N 0 0 0 0 0
|
| 23 |
+
-8.7275 -2.0090 8.1848 H 0 0 0 0 0
|
| 24 |
+
-8.4509 -0.8272 9.1930 H 0 0 0 0 0
|
| 25 |
+
-7.5947 0.8705 10.7878 H 0 0 0 0 0
|
| 26 |
+
-5.1499 1.2023 11.0048 H 0 0 0 0 0
|
| 27 |
+
-4.4145 -1.8271 8.0312 H 0 0 0 0 0
|
| 28 |
+
-0.9094 -1.5555 6.9327 H 0 0 0 0 0
|
| 29 |
+
0.7782 -1.1272 6.6330 H 0 0 0 0 0
|
| 30 |
+
-2.2699 1.0993 11.4011 H 0 0 0 0 0
|
| 31 |
+
-0.8026 1.9785 11.8430 H 0 0 0 0 0
|
| 32 |
+
1 2 2 0 0 0
|
| 33 |
+
2 3 1 0 0 0
|
| 34 |
+
2 4 1 0 0 0
|
| 35 |
+
4 5 4 0 0 0
|
| 36 |
+
4 8 4 0 0 0
|
| 37 |
+
5 6 4 0 0 0
|
| 38 |
+
6 7 4 0 0 0
|
| 39 |
+
7 9 4 0 0 0
|
| 40 |
+
8 9 4 0 0 0
|
| 41 |
+
9 10 1 0 0 0
|
| 42 |
+
10 11 2 0 0 0
|
| 43 |
+
11 12 1 0 0 0
|
| 44 |
+
12 13 4 0 0 0
|
| 45 |
+
12 16 4 0 0 0
|
| 46 |
+
13 14 1 0 0 0
|
| 47 |
+
13 15 4 0 0 0
|
| 48 |
+
15 17 4 0 0 0
|
| 49 |
+
16 17 4 0 0 0
|
| 50 |
+
16 18 1 0 0 0
|
| 51 |
+
3 19 1 0 0 0
|
| 52 |
+
5 20 1 0 0 0
|
| 53 |
+
6 21 1 0 0 0
|
| 54 |
+
7 22 1 0 0 0
|
| 55 |
+
8 23 1 0 0 0
|
| 56 |
+
14 24 1 0 0 0
|
| 57 |
+
14 25 1 0 0 0
|
| 58 |
+
18 26 1 0 0 0
|
| 59 |
+
18 27 1 0 0 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
2gg7/2gg7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2gg7/2gg7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2j95/2j95_ligand.mol2
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2j95_ligand
|
| 7 |
+
53 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL1 14.1050 7.5320 26.9890 Cl 1 GSX -0.0580
|
| 14 |
+
2 C1 12.4180 7.7660 26.7000 C.2 1 GSX 0.0925
|
| 15 |
+
3 C2 11.3760 7.3800 27.5560 C.2 1 GSX -0.0626
|
| 16 |
+
4 C3 10.1060 7.6710 27.0020 C.2 1 GSX -0.0694
|
| 17 |
+
5 C4 10.1930 8.3030 25.7530 C.2 1 GSX 0.0406
|
| 18 |
+
6 C9 9.0800 8.6980 24.8590 C.2 1 GSX 0.0429
|
| 19 |
+
7 C8 9.2010 9.4640 23.6880 C.2 1 GSX -0.0681
|
| 20 |
+
8 C7 7.9870 9.6230 23.0020 C.2 1 GSX -0.0492
|
| 21 |
+
9 C6 6.9270 8.9390 23.6060 C.2 1 GSX 0.1610
|
| 22 |
+
10 S1 5.2290 8.8720 23.0360 S.o2 1 GSX 0.0796
|
| 23 |
+
11 O2 4.5230 8.3880 24.1970 O.2 1 GSX -0.1495
|
| 24 |
+
12 O1 4.8170 10.0990 22.4130 O.2 1 GSX -0.1495
|
| 25 |
+
13 N1 5.2710 7.7680 21.8600 N.am 1 GSX -0.2248
|
| 26 |
+
14 C12 5.4710 6.3750 22.2560 C.3 1 GSX 0.1285
|
| 27 |
+
15 C13 4.2940 5.4580 21.9300 C.3 1 GSX 0.0047
|
| 28 |
+
16 C14 4.9270 4.1000 21.6030 C.3 1 GSX 0.0405
|
| 29 |
+
17 C15 6.6060 5.7240 21.4760 C.2 1 GSX 0.2026
|
| 30 |
+
18 O3 7.6600 6.2900 21.2230 O.2 1 GSX -0.3946
|
| 31 |
+
19 N2 6.2760 4.4450 21.1530 N.am 1 GSX -0.2502
|
| 32 |
+
20 C16 7.2050 3.4960 20.4630 C.3 1 GSX 0.1310
|
| 33 |
+
21 C17 7.2180 2.0470 21.0200 C.3 1 GSX -0.0242
|
| 34 |
+
22 C18 6.9850 3.4530 18.9410 C.2 1 GSX 0.2042
|
| 35 |
+
23 O4 5.8970 3.8310 18.5190 O.2 1 GSX -0.3943
|
| 36 |
+
24 N3 8.0100 3.0420 18.1030 N.am 1 GSX -0.2669
|
| 37 |
+
25 C19 7.7440 3.0970 16.6480 C.3 1 GSX 0.0574
|
| 38 |
+
26 C20 8.6830 2.2610 15.7710 C.3 1 GSX 0.0681
|
| 39 |
+
27 O5 10.0010 2.2340 16.2850 O.3 1 GSX -0.3758
|
| 40 |
+
28 C22 10.0940 1.6970 17.5790 C.3 1 GSX 0.0681
|
| 41 |
+
29 C23 9.3640 2.6190 18.5570 C.3 1 GSX 0.0574
|
| 42 |
+
30 S3 7.4780 8.1250 25.0250 S.3 1 GSX -0.0129
|
| 43 |
+
31 S6 11.8210 8.4880 25.2650 S.3 1 GSX -0.0298
|
| 44 |
+
32 H1 11.5257 6.9132 28.5285 H 1 GSX 0.0432
|
| 45 |
+
33 H2 9.1639 7.4303 27.4924 H 1 GSX 0.0420
|
| 46 |
+
34 H3 10.1425 9.8917 23.3466 H 1 GSX 0.0420
|
| 47 |
+
35 H4 7.8814 10.2164 22.0950 H 1 GSX 0.0441
|
| 48 |
+
36 H5 5.1646 8.0260 20.8997 H 1 GSX 0.1706
|
| 49 |
+
37 H6 5.6804 6.3513 23.3356 H 1 GSX 0.0754
|
| 50 |
+
38 H7 3.7333 5.8414 21.0648 H 1 GSX 0.0328
|
| 51 |
+
39 H8 3.6199 5.3720 22.7949 H 1 GSX 0.0328
|
| 52 |
+
40 H9 4.3670 3.5878 20.8067 H 1 GSX 0.0526
|
| 53 |
+
41 H10 4.9635 3.4590 22.4962 H 1 GSX 0.0526
|
| 54 |
+
42 H11 8.2154 3.8984 20.6277 H 1 GSX 0.0799
|
| 55 |
+
43 H12 7.9306 1.4389 20.4434 H 1 GSX 0.0277
|
| 56 |
+
44 H13 6.2113 1.6120 20.9340 H 1 GSX 0.0277
|
| 57 |
+
45 H14 7.5214 2.0632 22.0772 H 1 GSX 0.0277
|
| 58 |
+
46 H15 7.8270 4.1462 16.3282 H 1 GSX 0.0545
|
| 59 |
+
47 H16 6.7168 2.7420 16.4781 H 1 GSX 0.0545
|
| 60 |
+
48 H17 8.7045 2.6938 14.7600 H 1 GSX 0.0580
|
| 61 |
+
49 H18 8.2998 1.2311 15.7209 H 1 GSX 0.0580
|
| 62 |
+
50 H19 11.1520 1.6159 17.8691 H 1 GSX 0.0580
|
| 63 |
+
51 H20 9.6311 0.6993 17.5980 H 1 GSX 0.0580
|
| 64 |
+
52 H21 9.2567 2.0897 19.5153 H 1 GSX 0.0545
|
| 65 |
+
53 H22 9.9763 3.5211 18.7029 H 1 GSX 0.0545
|
| 66 |
+
@<TRIPOS>BOND
|
| 67 |
+
1 1 2 1
|
| 68 |
+
2 2 3 2
|
| 69 |
+
3 2 31 1
|
| 70 |
+
4 3 4 1
|
| 71 |
+
5 4 5 2
|
| 72 |
+
6 5 6 1
|
| 73 |
+
7 5 31 1
|
| 74 |
+
8 6 7 2
|
| 75 |
+
9 6 30 1
|
| 76 |
+
10 7 8 1
|
| 77 |
+
11 8 9 2
|
| 78 |
+
12 9 10 1
|
| 79 |
+
13 9 30 1
|
| 80 |
+
14 10 11 2
|
| 81 |
+
15 10 12 2
|
| 82 |
+
16 10 13 am
|
| 83 |
+
17 13 14 1
|
| 84 |
+
18 14 15 1
|
| 85 |
+
19 14 17 1
|
| 86 |
+
20 15 16 1
|
| 87 |
+
21 16 19 1
|
| 88 |
+
22 17 18 2
|
| 89 |
+
23 17 19 am
|
| 90 |
+
24 19 20 1
|
| 91 |
+
25 20 21 1
|
| 92 |
+
26 20 22 1
|
| 93 |
+
27 22 23 2
|
| 94 |
+
28 22 24 am
|
| 95 |
+
29 24 25 1
|
| 96 |
+
30 24 29 1
|
| 97 |
+
31 25 26 1
|
| 98 |
+
32 26 27 1
|
| 99 |
+
33 27 28 1
|
| 100 |
+
34 28 29 1
|
| 101 |
+
35 3 32 1
|
| 102 |
+
36 4 33 1
|
| 103 |
+
37 7 34 1
|
| 104 |
+
38 8 35 1
|
| 105 |
+
39 13 36 1
|
| 106 |
+
40 14 37 1
|
| 107 |
+
41 15 38 1
|
| 108 |
+
42 15 39 1
|
| 109 |
+
43 16 40 1
|
| 110 |
+
44 16 41 1
|
| 111 |
+
45 20 42 1
|
| 112 |
+
46 21 43 1
|
| 113 |
+
47 21 44 1
|
| 114 |
+
48 21 45 1
|
| 115 |
+
49 25 46 1
|
| 116 |
+
50 25 47 1
|
| 117 |
+
51 26 48 1
|
| 118 |
+
52 26 49 1
|
| 119 |
+
53 28 50 1
|
| 120 |
+
54 28 51 1
|
| 121 |
+
55 29 52 1
|
| 122 |
+
56 29 53 1
|
| 123 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 124 |
+
1 GSX 1
|
| 125 |
+
|
2j95/2j95_ligand.sdf
ADDED
|
@@ -0,0 +1,115 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2j95_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
53 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.1050 7.5320 26.9890 Cl 0 0 0 0 0
|
| 6 |
+
12.4180 7.7660 26.7000 C 0 0 0 0 0
|
| 7 |
+
11.3760 7.3800 27.5560 C 0 0 0 0 0
|
| 8 |
+
10.1060 7.6710 27.0020 C 0 0 0 0 0
|
| 9 |
+
10.1930 8.3030 25.7530 C 0 0 0 0 0
|
| 10 |
+
9.0800 8.6980 24.8590 C 0 0 0 0 0
|
| 11 |
+
9.2010 9.4640 23.6880 C 0 0 0 0 0
|
| 12 |
+
7.9870 9.6230 23.0020 C 0 0 0 0 0
|
| 13 |
+
6.9270 8.9390 23.6060 C 0 0 0 0 0
|
| 14 |
+
5.2290 8.8720 23.0360 S 0 0 0 0 0
|
| 15 |
+
4.5230 8.3880 24.1970 O 0 0 0 0 0
|
| 16 |
+
4.8170 10.0990 22.4130 O 0 0 0 0 0
|
| 17 |
+
5.2710 7.7680 21.8600 N 0 0 0 0 0
|
| 18 |
+
5.4710 6.3750 22.2560 C 0 0 0 0 0
|
| 19 |
+
4.2940 5.4580 21.9300 C 0 0 0 0 0
|
| 20 |
+
4.9270 4.1000 21.6030 C 0 0 0 0 0
|
| 21 |
+
6.6060 5.7240 21.4760 C 0 0 0 0 0
|
| 22 |
+
7.6600 6.2900 21.2230 O 0 0 0 0 0
|
| 23 |
+
6.2760 4.4450 21.1530 N 0 0 0 0 0
|
| 24 |
+
7.2050 3.4960 20.4630 C 0 0 0 0 0
|
| 25 |
+
7.2180 2.0470 21.0200 C 0 0 0 0 0
|
| 26 |
+
6.9850 3.4530 18.9410 C 0 0 0 0 0
|
| 27 |
+
5.8970 3.8310 18.5190 O 0 0 0 0 0
|
| 28 |
+
8.0100 3.0420 18.1030 N 0 0 0 0 0
|
| 29 |
+
7.7440 3.0970 16.6480 C 0 0 0 0 0
|
| 30 |
+
8.6830 2.2610 15.7710 C 0 0 0 0 0
|
| 31 |
+
10.0010 2.2340 16.2850 O 0 0 0 0 0
|
| 32 |
+
10.0940 1.6970 17.5790 C 0 0 0 0 0
|
| 33 |
+
9.3640 2.6190 18.5570 C 0 0 0 0 0
|
| 34 |
+
7.4780 8.1250 25.0250 S 0 0 0 0 0
|
| 35 |
+
11.8210 8.4880 25.2650 S 0 0 0 0 0
|
| 36 |
+
11.5258 6.9128 28.5293 H 0 0 0 0 0
|
| 37 |
+
9.1631 7.4300 27.4929 H 0 0 0 0 0
|
| 38 |
+
10.1434 9.8921 23.3462 H 0 0 0 0 0
|
| 39 |
+
7.8813 10.2170 22.0942 H 0 0 0 0 0
|
| 40 |
+
5.1625 8.0312 20.8805 H 0 0 0 0 0
|
| 41 |
+
5.6458 6.4557 23.3289 H 0 0 0 0 0
|
| 42 |
+
3.7036 5.8394 21.0969 H 0 0 0 0 0
|
| 43 |
+
3.5944 5.3873 22.7629 H 0 0 0 0 0
|
| 44 |
+
4.3648 3.5504 20.8480 H 0 0 0 0 0
|
| 45 |
+
4.9342 3.4274 22.4607 H 0 0 0 0 0
|
| 46 |
+
8.1846 3.9204 20.6828 H 0 0 0 0 0
|
| 47 |
+
7.5187 2.0645 22.0676 H 0 0 0 0 0
|
| 48 |
+
6.2200 1.6172 20.9342 H 0 0 0 0 0
|
| 49 |
+
7.9244 1.4455 20.4479 H 0 0 0 0 0
|
| 50 |
+
7.8822 4.1355 16.3471 H 0 0 0 0 0
|
| 51 |
+
6.7422 2.6935 16.5010 H 0 0 0 0 0
|
| 52 |
+
8.7127 2.7096 14.7780 H 0 0 0 0 0
|
| 53 |
+
8.3057 1.2387 15.7444 H 0 0 0 0 0
|
| 54 |
+
11.1420 1.6131 17.8668 H 0 0 0 0 0
|
| 55 |
+
9.6385 0.7070 17.5988 H 0 0 0 0 0
|
| 56 |
+
9.2327 2.0634 19.4855 H 0 0 0 0 0
|
| 57 |
+
9.9660 3.5221 18.6577 H 0 0 0 0 0
|
| 58 |
+
1 2 1 0 0 0
|
| 59 |
+
2 3 4 0 0 0
|
| 60 |
+
2 31 4 0 0 0
|
| 61 |
+
3 4 4 0 0 0
|
| 62 |
+
4 5 4 0 0 0
|
| 63 |
+
5 6 1 0 0 0
|
| 64 |
+
5 31 4 0 0 0
|
| 65 |
+
6 7 4 0 0 0
|
| 66 |
+
6 30 4 0 0 0
|
| 67 |
+
7 8 4 0 0 0
|
| 68 |
+
8 9 4 0 0 0
|
| 69 |
+
9 10 1 0 0 0
|
| 70 |
+
9 30 4 0 0 0
|
| 71 |
+
10 11 2 0 0 0
|
| 72 |
+
10 12 2 0 0 0
|
| 73 |
+
10 13 1 0 0 0
|
| 74 |
+
13 14 1 0 0 0
|
| 75 |
+
14 15 1 0 0 0
|
| 76 |
+
14 17 1 0 0 0
|
| 77 |
+
15 16 1 0 0 0
|
| 78 |
+
16 19 1 0 0 0
|
| 79 |
+
17 18 2 0 0 0
|
| 80 |
+
17 19 1 0 0 0
|
| 81 |
+
19 20 1 0 0 0
|
| 82 |
+
20 21 1 0 0 0
|
| 83 |
+
20 22 1 0 0 0
|
| 84 |
+
22 23 2 0 0 0
|
| 85 |
+
22 24 1 0 0 0
|
| 86 |
+
24 25 1 0 0 0
|
| 87 |
+
24 29 1 0 0 0
|
| 88 |
+
25 26 1 0 0 0
|
| 89 |
+
26 27 1 0 0 0
|
| 90 |
+
27 28 1 0 0 0
|
| 91 |
+
28 29 1 0 0 0
|
| 92 |
+
3 32 1 0 0 0
|
| 93 |
+
4 33 1 0 0 0
|
| 94 |
+
7 34 1 0 0 0
|
| 95 |
+
8 35 1 0 0 0
|
| 96 |
+
13 36 1 0 0 0
|
| 97 |
+
14 37 1 0 0 0
|
| 98 |
+
15 38 1 0 0 0
|
| 99 |
+
15 39 1 0 0 0
|
| 100 |
+
16 40 1 0 0 0
|
| 101 |
+
16 41 1 0 0 0
|
| 102 |
+
20 42 1 0 0 0
|
| 103 |
+
21 43 1 0 0 0
|
| 104 |
+
21 44 1 0 0 0
|
| 105 |
+
21 45 1 0 0 0
|
| 106 |
+
25 46 1 0 0 0
|
| 107 |
+
25 47 1 0 0 0
|
| 108 |
+
26 48 1 0 0 0
|
| 109 |
+
26 49 1 0 0 0
|
| 110 |
+
28 50 1 0 0 0
|
| 111 |
+
28 51 1 0 0 0
|
| 112 |
+
29 52 1 0 0 0
|
| 113 |
+
29 53 1 0 0 0
|
| 114 |
+
M END
|
| 115 |
+
$$$$
|
2j95/2j95_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2j95/2j95_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2kfg/2kfg_ligand.mol2
ADDED
|
@@ -0,0 +1,399 @@
|
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|
|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
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|
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:02 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2kfg_ligand
|
| 7 |
+
190 193 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -0.3970 23.1650 2.5180 N.4 1 PHE 0.2394
|
| 14 |
+
2 CA 0.3530 23.1250 3.7900 C.3 1 PHE 0.0744
|
| 15 |
+
3 C 1.8100 22.7710 3.5240 C.2 1 PHE 0.2289
|
| 16 |
+
4 O 2.2070 22.6110 2.3710 O.2 1 PHE -0.3905
|
| 17 |
+
5 CB -0.2720 22.1000 4.7400 C.3 1 PHE 0.0416
|
| 18 |
+
6 CG -1.6830 22.4300 5.1390 C.ar 1 PHE -0.0353
|
| 19 |
+
7 CD1 -1.9340 23.2760 6.2070 C.ar 1 PHE -0.0600
|
| 20 |
+
8 CD2 -2.7560 21.8860 4.4530 C.ar 1 PHE -0.0600
|
| 21 |
+
9 CE1 -3.2270 23.5760 6.5830 C.ar 1 PHE -0.0686
|
| 22 |
+
10 CE2 -4.0530 22.1840 4.8240 C.ar 1 PHE -0.0686
|
| 23 |
+
11 CZ -4.2940 23.0470 5.8600 C.ar 1 PHE -0.0687
|
| 24 |
+
12 N 2.6020 22.6570 4.5850 N.am 1 ASN -0.2587
|
| 25 |
+
13 CA 4.0280 22.3660 4.4440 C.3 1 ASN 0.1477
|
| 26 |
+
14 C 4.2570 20.8860 4.1740 C.2 1 ASN 0.2064
|
| 27 |
+
15 O 4.3810 20.0890 5.1080 O.2 1 ASN -0.3942
|
| 28 |
+
16 CB 4.8150 22.7930 5.6890 C.3 1 ASN 0.0773
|
| 29 |
+
17 CG 4.7110 24.2790 5.9760 C.2 1 ASN 0.1780
|
| 30 |
+
18 OD1 4.4870 25.0890 5.0760 O.2 1 ASN -0.3970
|
| 31 |
+
19 ND2 4.8880 24.6500 7.2320 N.am 1 ASN -0.3007
|
| 32 |
+
20 N 4.3130 20.5480 2.8830 N.am 1 TYR -0.2620
|
| 33 |
+
21 CA 4.4840 19.1720 2.3900 C.3 1 TYR 0.1390
|
| 34 |
+
22 C 3.6210 18.1460 3.1410 C.2 1 TYR 0.2057
|
| 35 |
+
23 O 2.6530 18.4950 3.8200 O.2 1 TYR -0.3942
|
| 36 |
+
24 CB 5.9720 18.7460 2.3660 C.3 1 TYR 0.0163
|
| 37 |
+
25 CG 6.7270 18.8690 3.6780 C.ar 1 TYR -0.0493
|
| 38 |
+
26 CD1 6.6440 17.8820 4.6540 C.ar 1 TYR -0.0685
|
| 39 |
+
27 CD2 7.5460 19.9660 3.9280 C.ar 1 TYR -0.0685
|
| 40 |
+
28 CE1 7.3500 17.9890 5.8400 C.ar 1 TYR -0.0398
|
| 41 |
+
29 CE2 8.2510 20.0780 5.1100 C.ar 1 TYR -0.0398
|
| 42 |
+
30 CZ 8.1520 19.0880 6.0610 C.ar 1 TYR 0.0805
|
| 43 |
+
31 OH 8.8670 19.1940 7.2330 O.3 1 TYR -0.3376
|
| 44 |
+
32 N 3.9530 16.8740 2.9670 N.am 1 GLU -0.2635
|
| 45 |
+
33 CA 3.1840 15.7780 3.5460 C.3 1 GLU 0.1325
|
| 46 |
+
34 C 4.0710 14.5480 3.6990 C.2 1 GLU 0.2041
|
| 47 |
+
35 O 3.5880 13.4200 3.8190 O.2 1 GLU -0.3944
|
| 48 |
+
36 CB 1.9980 15.4620 2.6320 C.3 1 GLU -0.0008
|
| 49 |
+
37 CG 2.4160 15.1520 1.2010 C.3 1 GLU 0.0044
|
| 50 |
+
38 CD 1.2430 15.0450 0.2610 C.2 1 GLU 0.0350
|
| 51 |
+
39 OE1 0.6480 13.9520 0.1680 O.co2 1 GLU -0.5690
|
| 52 |
+
40 OE2 0.9220 16.0520 -0.4030 O.co2 1 GLU -0.5690
|
| 53 |
+
41 N 5.3720 14.7820 3.7130 N.am 1 SER -0.2616
|
| 54 |
+
42 CA 6.3450 13.7080 3.6500 C.3 1 SER 0.1539
|
| 55 |
+
43 C 6.7750 13.2460 5.0390 C.2 1 SER 0.2063
|
| 56 |
+
44 O 7.2640 14.0350 5.8480 O.2 1 SER -0.3943
|
| 57 |
+
45 CB 7.5560 14.1780 2.8550 C.3 1 SER 0.0843
|
| 58 |
+
46 OG 7.1460 14.8780 1.6900 O.3 1 SER -0.3903
|
| 59 |
+
47 N 6.5590 11.9700 5.3060 N.am 1 THR -0.2613
|
| 60 |
+
48 CA 7.0460 11.3390 6.5210 C.3 1 THR 0.1565
|
| 61 |
+
49 C 7.5440 9.9370 6.1790 C.2 1 THR 0.2066
|
| 62 |
+
50 O 7.8180 9.1150 7.0560 O.2 1 THR -0.3943
|
| 63 |
+
51 CB 5.9420 11.2740 7.6090 C.3 1 THR 0.0924
|
| 64 |
+
52 OG1 6.4690 10.7340 8.8290 O.3 1 THR -0.3874
|
| 65 |
+
53 CG2 4.7550 10.4330 7.1510 C.3 1 THR -0.0346
|
| 66 |
+
54 N 7.6890 9.6940 4.8810 N.am 1 ASP -0.2621
|
| 67 |
+
55 CA 8.0070 8.3720 4.3680 C.3 1 ASP 0.1425
|
| 68 |
+
56 C 9.5190 8.1390 4.3290 C.2 1 ASP 0.2081
|
| 69 |
+
57 O 10.3070 9.0740 4.1640 O.2 1 ASP -0.3941
|
| 70 |
+
58 CB 7.4190 8.2070 2.9650 C.3 1 ASP 0.0406
|
| 71 |
+
59 CG 8.0290 9.1790 1.9800 C.2 1 ASP 0.0393
|
| 72 |
+
60 OD1 9.0600 8.8390 1.3690 O.co2 1 ASP -0.5688
|
| 73 |
+
61 OD2 7.4950 10.3000 1.8440 O.co2 1 ASP -0.5688
|
| 74 |
+
62 N 9.9350 6.8720 4.4670 N.am 1 PRO -0.2497
|
| 75 |
+
63 CA 11.3510 6.4820 4.5010 C.3 1 PRO 0.1338
|
| 76 |
+
64 C 12.0750 6.6600 3.1650 C.2 1 PRO 0.2042
|
| 77 |
+
65 O 13.2550 6.3280 3.0480 O.2 1 PRO -0.3944
|
| 78 |
+
66 CB 11.3080 5.0010 4.8810 C.3 1 PRO -0.0104
|
| 79 |
+
67 CG 9.9630 4.5330 4.4490 C.3 1 PRO -0.0281
|
| 80 |
+
68 CD 9.0420 5.7070 4.6150 C.3 1 PRO 0.0369
|
| 81 |
+
69 N 11.3690 7.1350 2.1540 N.am 1 PHE -0.2619
|
| 82 |
+
70 CA 11.9420 7.2610 0.8220 C.3 1 PHE 0.1404
|
| 83 |
+
71 C 12.4120 8.6880 0.5610 C.2 1 PHE 0.2060
|
| 84 |
+
72 O 13.5240 8.9050 0.0810 O.2 1 PHE -0.3942
|
| 85 |
+
73 CB 10.9150 6.8360 -0.2310 C.3 1 PHE 0.0214
|
| 86 |
+
74 CG 10.2930 5.5050 0.0780 C.ar 1 PHE -0.0386
|
| 87 |
+
75 CD1 11.0340 4.3400 -0.0200 C.ar 1 PHE -0.0601
|
| 88 |
+
76 CD2 8.9770 5.4240 0.5010 C.ar 1 PHE -0.0601
|
| 89 |
+
77 CE1 10.4710 3.1190 0.2930 C.ar 1 PHE -0.0686
|
| 90 |
+
78 CE2 8.4140 4.2080 0.8210 C.ar 1 PHE -0.0686
|
| 91 |
+
79 CZ 9.1610 3.0530 0.7150 C.ar 1 PHE -0.0687
|
| 92 |
+
80 N 11.5840 9.6610 0.9080 N.am 1 THR -0.2612
|
| 93 |
+
81 CA 11.8850 11.0530 0.5920 C.3 1 THR 0.1565
|
| 94 |
+
82 C 12.6880 11.7360 1.7000 C.2 1 THR 0.2065
|
| 95 |
+
83 O 12.6750 12.9610 1.8270 O.2 1 THR -0.3943
|
| 96 |
+
84 CB 10.5980 11.8560 0.3230 C.3 1 THR 0.0924
|
| 97 |
+
85 OG1 9.7360 11.8210 1.4690 O.3 1 THR -0.3874
|
| 98 |
+
86 CG2 9.8600 11.3070 -0.8850 C.3 1 THR -0.0346
|
| 99 |
+
87 N 13.4190 10.9460 2.4710 N.am 1 ALA -0.2639
|
| 100 |
+
88 CA 14.1810 11.4680 3.5980 C.3 1 ALA 0.1282
|
| 101 |
+
89 C 15.6470 11.6820 3.2320 C.2 1 ALA 0.2031
|
| 102 |
+
90 O 16.4520 12.0940 4.0710 O.2 1 ALA -0.3944
|
| 103 |
+
91 CB 14.0620 10.5290 4.7880 C.3 1 ALA -0.0244
|
| 104 |
+
92 N 15.9960 11.4040 1.9840 N.am 1 LYS -0.2695
|
| 105 |
+
93 CA 17.3690 11.5560 1.5230 C.3 1 LYS 0.0944
|
| 106 |
+
94 C 17.4170 12.1840 0.1360 C.2 1 LYS 0.0601
|
| 107 |
+
95 O 17.8720 13.3410 0.0280 O.co2 1 LYS -0.5666
|
| 108 |
+
96 CB 18.0960 10.2070 1.5290 C.3 1 LYS -0.0177
|
| 109 |
+
97 CG 18.8090 9.9100 2.8400 C.3 1 LYS -0.0446
|
| 110 |
+
98 CD 19.4180 8.5170 2.8530 C.3 1 LYS -0.0125
|
| 111 |
+
99 CE 20.4250 8.3570 3.9800 C.3 1 LYS -0.0354
|
| 112 |
+
100 NZ 19.8480 8.7160 5.3020 N.4 1 LYS 0.2185
|
| 113 |
+
101 OXT 16.9820 11.5330 -0.8330 O.co2 1 LYS -0.5666
|
| 114 |
+
102 H1 -1.3597 23.3998 2.7028 H 1 PHE 0.2017
|
| 115 |
+
103 H2 -0.3510 22.2621 2.0723 H 1 PHE 0.2017
|
| 116 |
+
104 H3 0.0078 23.8604 1.9109 H 1 PHE 0.2017
|
| 117 |
+
105 H4 0.3083 24.1184 4.2603 H 1 PHE 0.1122
|
| 118 |
+
106 H5 0.3436 22.0490 5.6502 H 1 PHE 0.0507
|
| 119 |
+
107 H6 -0.2721 21.1192 4.2419 H 1 PHE 0.0507
|
| 120 |
+
108 H7 -1.1038 23.7077 6.7542 H 1 PHE 0.0557
|
| 121 |
+
109 H8 -2.5765 21.2199 3.6168 H 1 PHE 0.0557
|
| 122 |
+
110 H9 -3.4116 24.2193 7.4357 H 1 PHE 0.0599
|
| 123 |
+
111 H10 -4.8834 21.7329 4.2930 H 1 PHE 0.0599
|
| 124 |
+
112 H11 -5.3119 23.3176 6.1166 H 1 PHE 0.0559
|
| 125 |
+
113 H12 2.2144 22.7727 5.4995 H 1 ASN 0.1886
|
| 126 |
+
114 H13 4.4079 22.9374 3.5843 H 1 ASN 0.0826
|
| 127 |
+
115 H14 5.8745 22.5386 5.5382 H 1 ASN 0.0551
|
| 128 |
+
116 H15 4.4251 22.2405 6.5566 H 1 ASN 0.0551
|
| 129 |
+
117 H16 4.8309 25.6169 7.4805 H 1 ASN 0.1814
|
| 130 |
+
118 H17 5.0790 23.9638 7.9339 H 1 ASN 0.1814
|
| 131 |
+
119 H18 4.2333 21.2794 2.2057 H 1 TYR 0.1885
|
| 132 |
+
120 H19 4.1359 19.1701 1.3465 H 1 TYR 0.0821
|
| 133 |
+
121 H20 6.4879 19.3711 1.6223 H 1 TYR 0.0453
|
| 134 |
+
122 H21 6.0143 17.6926 2.0522 H 1 TYR 0.0453
|
| 135 |
+
123 H22 6.0164 17.0148 4.4834 H 1 TYR 0.0530
|
| 136 |
+
124 H23 7.6321 20.7469 3.1811 H 1 TYR 0.0530
|
| 137 |
+
125 H24 7.2724 17.2118 6.5917 H 1 TYR 0.0525
|
| 138 |
+
126 H25 8.8802 20.9425 5.2883 H 1 TYR 0.0525
|
| 139 |
+
127 H26 8.6913 18.4370 7.7794 H 1 TYR 0.2458
|
| 140 |
+
128 H27 4.7607 16.6581 2.4184 H 1 GLU 0.1883
|
| 141 |
+
129 H28 2.8099 16.0782 4.5359 H 1 GLU 0.0801
|
| 142 |
+
130 H29 1.3236 16.3309 2.6197 H 1 GLU 0.0330
|
| 143 |
+
131 H30 1.4650 14.5897 3.0382 H 1 GLU 0.0330
|
| 144 |
+
132 H31 2.9612 14.1966 1.1930 H 1 GLU 0.0433
|
| 145 |
+
133 H32 3.0786 15.9553 0.8464 H 1 GLU 0.0433
|
| 146 |
+
134 H33 5.6948 15.7268 3.7686 H 1 SER 0.1884
|
| 147 |
+
135 H34 5.8880 12.8539 3.1288 H 1 SER 0.0823
|
| 148 |
+
136 H35 8.1562 13.3047 2.5599 H 1 SER 0.0606
|
| 149 |
+
137 H36 8.1642 14.8457 3.4830 H 1 SER 0.0606
|
| 150 |
+
138 H37 7.9128 15.1633 1.2071 H 1 SER 0.2097
|
| 151 |
+
139 H38 6.0428 11.4199 4.6496 H 1 THR 0.1884
|
| 152 |
+
140 H39 7.8862 11.9302 6.9141 H 1 THR 0.0826
|
| 153 |
+
141 H40 5.5887 12.2977 7.8020 H 1 THR 0.0639
|
| 154 |
+
142 H41 6.7978 9.8570 8.6698 H 1 THR 0.2101
|
| 155 |
+
143 H42 3.9943 10.4093 7.9452 H 1 THR 0.0257
|
| 156 |
+
144 H43 5.0927 9.4084 6.9361 H 1 THR 0.0257
|
| 157 |
+
145 H44 4.3218 10.8747 6.2415 H 1 THR 0.0257
|
| 158 |
+
146 H45 7.5753 10.4478 4.2338 H 1 ASP 0.1884
|
| 159 |
+
147 H46 7.5551 7.6210 5.0327 H 1 ASP 0.0819
|
| 160 |
+
148 H47 6.3340 8.3817 3.0113 H 1 ASP 0.0478
|
| 161 |
+
149 H48 7.6108 7.1812 2.6174 H 1 ASP 0.0478
|
| 162 |
+
150 H49 11.8812 7.0648 5.2686 H 1 PRO 0.0802
|
| 163 |
+
151 H50 11.4305 4.8765 5.9670 H 1 PRO 0.0313
|
| 164 |
+
152 H51 12.0983 4.4439 4.3566 H 1 PRO 0.0313
|
| 165 |
+
153 H52 9.6300 3.6944 5.0782 H 1 PRO 0.0287
|
| 166 |
+
154 H53 9.9893 4.2140 3.3966 H 1 PRO 0.0287
|
| 167 |
+
155 H54 8.2631 5.7080 3.8383 H 1 PRO 0.0524
|
| 168 |
+
156 H55 8.5694 5.6980 5.6083 H 1 PRO 0.0524
|
| 169 |
+
157 H56 10.4210 7.4138 2.3073 H 1 PHE 0.1885
|
| 170 |
+
158 H57 12.8121 6.5916 0.7527 H 1 PHE 0.0823
|
| 171 |
+
159 H58 11.4166 6.7728 -1.2079 H 1 PHE 0.0474
|
| 172 |
+
160 H59 10.1202 7.5951 -0.2754 H 1 PHE 0.0474
|
| 173 |
+
161 H60 12.0668 4.3869 -0.3458 H 1 PHE 0.0557
|
| 174 |
+
162 H61 8.3832 6.3273 0.5812 H 1 PHE 0.0557
|
| 175 |
+
163 H62 11.0593 2.2126 0.2068 H 1 PHE 0.0599
|
| 176 |
+
164 H63 7.3842 4.1588 1.1560 H 1 PHE 0.0599
|
| 177 |
+
165 H64 8.7181 2.0952 0.9633 H 1 PHE 0.0559
|
| 178 |
+
166 H65 10.7391 9.4383 1.3943 H 1 THR 0.1884
|
| 179 |
+
167 H66 12.4935 11.0628 -0.3243 H 1 THR 0.0826
|
| 180 |
+
168 H67 10.8750 12.9012 0.1210 H 1 THR 0.0639
|
| 181 |
+
169 H68 9.5040 10.9202 1.6619 H 1 THR 0.2101
|
| 182 |
+
170 H69 8.9468 11.8961 -1.0557 H 1 THR 0.0257
|
| 183 |
+
171 H70 9.5899 10.2563 -0.7033 H 1 THR 0.0257
|
| 184 |
+
172 H71 10.5085 11.3710 -1.7712 H 1 THR 0.0257
|
| 185 |
+
173 H72 13.4490 9.9659 2.2749 H 1 ALA 0.1883
|
| 186 |
+
174 H73 13.7535 12.4415 3.8799 H 1 ALA 0.0797
|
| 187 |
+
175 H74 14.6404 10.9321 5.6324 H 1 ALA 0.0277
|
| 188 |
+
176 H75 14.4546 9.5386 4.5143 H 1 ALA 0.0277
|
| 189 |
+
177 H76 13.0050 10.4370 5.0783 H 1 ALA 0.0277
|
| 190 |
+
178 H77 15.2993 11.0819 1.3431 H 1 LYS 0.1875
|
| 191 |
+
179 H78 17.8898 12.2288 2.2202 H 1 LYS 0.0726
|
| 192 |
+
180 H79 18.8410 10.2089 0.7197 H 1 LYS 0.0305
|
| 193 |
+
181 H80 17.3578 9.4123 1.3460 H 1 LYS 0.0305
|
| 194 |
+
182 H81 18.0848 9.9888 3.6642 H 1 LYS 0.0269
|
| 195 |
+
183 H82 19.6105 10.6495 2.9841 H 1 LYS 0.0269
|
| 196 |
+
184 H83 19.9255 8.3403 1.8932 H 1 LYS 0.0317
|
| 197 |
+
185 H84 18.6145 7.7774 2.9846 H 1 LYS 0.0317
|
| 198 |
+
186 H85 21.2872 9.0102 3.7804 H 1 LYS 0.0813
|
| 199 |
+
187 H86 20.7583 7.3092 4.0115 H 1 LYS 0.0813
|
| 200 |
+
188 H87 20.5475 8.5957 6.0177 H 1 LYS 0.1994
|
| 201 |
+
189 H88 19.0603 8.1185 5.4983 H 1 LYS 0.1994
|
| 202 |
+
190 H89 19.5450 9.6772 5.2865 H 1 LYS 0.1994
|
| 203 |
+
@<TRIPOS>BOND
|
| 204 |
+
1 1 2 1
|
| 205 |
+
2 2 3 1
|
| 206 |
+
3 2 5 1
|
| 207 |
+
4 3 4 2
|
| 208 |
+
5 3 12 am
|
| 209 |
+
6 5 6 1
|
| 210 |
+
7 6 7 ar
|
| 211 |
+
8 6 8 ar
|
| 212 |
+
9 7 9 ar
|
| 213 |
+
10 8 10 ar
|
| 214 |
+
11 9 11 ar
|
| 215 |
+
12 10 11 ar
|
| 216 |
+
13 12 13 1
|
| 217 |
+
14 13 14 1
|
| 218 |
+
15 13 16 1
|
| 219 |
+
16 14 15 2
|
| 220 |
+
17 14 20 am
|
| 221 |
+
18 16 17 1
|
| 222 |
+
19 17 18 2
|
| 223 |
+
20 17 19 am
|
| 224 |
+
21 20 21 1
|
| 225 |
+
22 21 22 1
|
| 226 |
+
23 21 24 1
|
| 227 |
+
24 22 23 2
|
| 228 |
+
25 22 32 am
|
| 229 |
+
26 24 25 1
|
| 230 |
+
27 25 26 ar
|
| 231 |
+
28 25 27 ar
|
| 232 |
+
29 26 28 ar
|
| 233 |
+
30 27 29 ar
|
| 234 |
+
31 28 30 ar
|
| 235 |
+
32 29 30 ar
|
| 236 |
+
33 30 31 1
|
| 237 |
+
34 32 33 1
|
| 238 |
+
35 33 34 1
|
| 239 |
+
36 33 36 1
|
| 240 |
+
37 34 35 2
|
| 241 |
+
38 34 41 am
|
| 242 |
+
39 36 37 1
|
| 243 |
+
40 37 38 1
|
| 244 |
+
41 38 39 ar
|
| 245 |
+
42 38 40 ar
|
| 246 |
+
43 41 42 1
|
| 247 |
+
44 42 43 1
|
| 248 |
+
45 42 45 1
|
| 249 |
+
46 43 44 2
|
| 250 |
+
47 43 47 am
|
| 251 |
+
48 45 46 1
|
| 252 |
+
49 47 48 1
|
| 253 |
+
50 48 49 1
|
| 254 |
+
51 48 51 1
|
| 255 |
+
52 49 50 2
|
| 256 |
+
53 49 54 am
|
| 257 |
+
54 51 52 1
|
| 258 |
+
55 51 53 1
|
| 259 |
+
56 54 55 1
|
| 260 |
+
57 55 56 1
|
| 261 |
+
58 55 58 1
|
| 262 |
+
59 56 57 2
|
| 263 |
+
60 56 62 am
|
| 264 |
+
61 58 59 1
|
| 265 |
+
62 59 60 ar
|
| 266 |
+
63 59 61 ar
|
| 267 |
+
64 62 63 1
|
| 268 |
+
65 62 68 1
|
| 269 |
+
66 63 64 1
|
| 270 |
+
67 63 66 1
|
| 271 |
+
68 64 65 2
|
| 272 |
+
69 64 69 am
|
| 273 |
+
70 66 67 1
|
| 274 |
+
71 67 68 1
|
| 275 |
+
72 69 70 1
|
| 276 |
+
73 70 71 1
|
| 277 |
+
74 70 73 1
|
| 278 |
+
75 71 72 2
|
| 279 |
+
76 71 80 am
|
| 280 |
+
77 73 74 1
|
| 281 |
+
78 74 75 ar
|
| 282 |
+
79 74 76 ar
|
| 283 |
+
80 75 77 ar
|
| 284 |
+
81 76 78 ar
|
| 285 |
+
82 77 79 ar
|
| 286 |
+
83 78 79 ar
|
| 287 |
+
84 80 81 1
|
| 288 |
+
85 81 82 1
|
| 289 |
+
86 81 84 1
|
| 290 |
+
87 82 83 2
|
| 291 |
+
88 82 87 am
|
| 292 |
+
89 84 85 1
|
| 293 |
+
90 84 86 1
|
| 294 |
+
91 87 88 1
|
| 295 |
+
92 88 89 1
|
| 296 |
+
93 88 91 1
|
| 297 |
+
94 89 90 2
|
| 298 |
+
95 89 92 am
|
| 299 |
+
96 92 93 1
|
| 300 |
+
97 93 94 1
|
| 301 |
+
98 93 96 1
|
| 302 |
+
99 94 95 ar
|
| 303 |
+
100 94 101 ar
|
| 304 |
+
101 96 97 1
|
| 305 |
+
102 97 98 1
|
| 306 |
+
103 98 99 1
|
| 307 |
+
104 99 100 1
|
| 308 |
+
105 1 102 1
|
| 309 |
+
106 1 103 1
|
| 310 |
+
107 1 104 1
|
| 311 |
+
108 2 105 1
|
| 312 |
+
109 5 106 1
|
| 313 |
+
110 5 107 1
|
| 314 |
+
111 7 108 1
|
| 315 |
+
112 8 109 1
|
| 316 |
+
113 9 110 1
|
| 317 |
+
114 10 111 1
|
| 318 |
+
115 11 112 1
|
| 319 |
+
116 12 113 1
|
| 320 |
+
117 13 114 1
|
| 321 |
+
118 16 115 1
|
| 322 |
+
119 16 116 1
|
| 323 |
+
120 19 117 1
|
| 324 |
+
121 19 118 1
|
| 325 |
+
122 20 119 1
|
| 326 |
+
123 21 120 1
|
| 327 |
+
124 24 121 1
|
| 328 |
+
125 24 122 1
|
| 329 |
+
126 26 123 1
|
| 330 |
+
127 27 124 1
|
| 331 |
+
128 28 125 1
|
| 332 |
+
129 29 126 1
|
| 333 |
+
130 31 127 1
|
| 334 |
+
131 32 128 1
|
| 335 |
+
132 33 129 1
|
| 336 |
+
133 36 130 1
|
| 337 |
+
134 36 131 1
|
| 338 |
+
135 37 132 1
|
| 339 |
+
136 37 133 1
|
| 340 |
+
137 41 134 1
|
| 341 |
+
138 42 135 1
|
| 342 |
+
139 45 136 1
|
| 343 |
+
140 45 137 1
|
| 344 |
+
141 46 138 1
|
| 345 |
+
142 47 139 1
|
| 346 |
+
143 48 140 1
|
| 347 |
+
144 51 141 1
|
| 348 |
+
145 52 142 1
|
| 349 |
+
146 53 143 1
|
| 350 |
+
147 53 144 1
|
| 351 |
+
148 53 145 1
|
| 352 |
+
149 54 146 1
|
| 353 |
+
150 55 147 1
|
| 354 |
+
151 58 148 1
|
| 355 |
+
152 58 149 1
|
| 356 |
+
153 63 150 1
|
| 357 |
+
154 66 151 1
|
| 358 |
+
155 66 152 1
|
| 359 |
+
156 67 153 1
|
| 360 |
+
157 67 154 1
|
| 361 |
+
158 68 155 1
|
| 362 |
+
159 68 156 1
|
| 363 |
+
160 69 157 1
|
| 364 |
+
161 70 158 1
|
| 365 |
+
162 73 159 1
|
| 366 |
+
163 73 160 1
|
| 367 |
+
164 75 161 1
|
| 368 |
+
165 76 162 1
|
| 369 |
+
166 77 163 1
|
| 370 |
+
167 78 164 1
|
| 371 |
+
168 79 165 1
|
| 372 |
+
169 80 166 1
|
| 373 |
+
170 81 167 1
|
| 374 |
+
171 84 168 1
|
| 375 |
+
172 85 169 1
|
| 376 |
+
173 86 170 1
|
| 377 |
+
174 86 171 1
|
| 378 |
+
175 86 172 1
|
| 379 |
+
176 87 173 1
|
| 380 |
+
177 88 174 1
|
| 381 |
+
178 91 175 1
|
| 382 |
+
179 91 176 1
|
| 383 |
+
180 91 177 1
|
| 384 |
+
181 92 178 1
|
| 385 |
+
182 93 179 1
|
| 386 |
+
183 96 180 1
|
| 387 |
+
184 96 181 1
|
| 388 |
+
185 97 182 1
|
| 389 |
+
186 97 183 1
|
| 390 |
+
187 98 184 1
|
| 391 |
+
188 98 185 1
|
| 392 |
+
189 99 186 1
|
| 393 |
+
190 99 187 1
|
| 394 |
+
191 100 188 1
|
| 395 |
+
192 100 189 1
|
| 396 |
+
193 100 190 1
|
| 397 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 398 |
+
1 PHE 1
|
| 399 |
+
|
2kfg/2kfg_ligand.sdf
ADDED
|
@@ -0,0 +1,395 @@
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-I-interpret-
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+
1102 1 0 0 0
|
| 303 |
+
1103 1 0 0 0
|
| 304 |
+
1104 1 0 0 0
|
| 305 |
+
2105 1 0 0 0
|
| 306 |
+
5106 1 0 0 0
|
| 307 |
+
5107 1 0 0 0
|
| 308 |
+
7108 1 0 0 0
|
| 309 |
+
8109 1 0 0 0
|
| 310 |
+
9110 1 0 0 0
|
| 311 |
+
10111 1 0 0 0
|
| 312 |
+
11112 1 0 0 0
|
| 313 |
+
12113 1 0 0 0
|
| 314 |
+
13114 1 0 0 0
|
| 315 |
+
16115 1 0 0 0
|
| 316 |
+
16116 1 0 0 0
|
| 317 |
+
19117 1 0 0 0
|
| 318 |
+
19118 1 0 0 0
|
| 319 |
+
20119 1 0 0 0
|
| 320 |
+
21120 1 0 0 0
|
| 321 |
+
24121 1 0 0 0
|
| 322 |
+
24122 1 0 0 0
|
| 323 |
+
26123 1 0 0 0
|
| 324 |
+
27124 1 0 0 0
|
| 325 |
+
28125 1 0 0 0
|
| 326 |
+
29126 1 0 0 0
|
| 327 |
+
31127 1 0 0 0
|
| 328 |
+
32128 1 0 0 0
|
| 329 |
+
33129 1 0 0 0
|
| 330 |
+
36130 1 0 0 0
|
| 331 |
+
36131 1 0 0 0
|
| 332 |
+
37132 1 0 0 0
|
| 333 |
+
37133 1 0 0 0
|
| 334 |
+
40134 1 0 0 0
|
| 335 |
+
41135 1 0 0 0
|
| 336 |
+
42136 1 0 0 0
|
| 337 |
+
45137 1 0 0 0
|
| 338 |
+
45138 1 0 0 0
|
| 339 |
+
46139 1 0 0 0
|
| 340 |
+
47140 1 0 0 0
|
| 341 |
+
48141 1 0 0 0
|
| 342 |
+
51142 1 0 0 0
|
| 343 |
+
52143 1 0 0 0
|
| 344 |
+
53144 1 0 0 0
|
| 345 |
+
53145 1 0 0 0
|
| 346 |
+
53146 1 0 0 0
|
| 347 |
+
54147 1 0 0 0
|
| 348 |
+
55148 1 0 0 0
|
| 349 |
+
58149 1 0 0 0
|
| 350 |
+
58150 1 0 0 0
|
| 351 |
+
61151 1 0 0 0
|
| 352 |
+
63152 1 0 0 0
|
| 353 |
+
66153 1 0 0 0
|
| 354 |
+
66154 1 0 0 0
|
| 355 |
+
67155 1 0 0 0
|
| 356 |
+
67156 1 0 0 0
|
| 357 |
+
68157 1 0 0 0
|
| 358 |
+
68158 1 0 0 0
|
| 359 |
+
69159 1 0 0 0
|
| 360 |
+
70160 1 0 0 0
|
| 361 |
+
73161 1 0 0 0
|
| 362 |
+
73162 1 0 0 0
|
| 363 |
+
75163 1 0 0 0
|
| 364 |
+
76164 1 0 0 0
|
| 365 |
+
77165 1 0 0 0
|
| 366 |
+
78166 1 0 0 0
|
| 367 |
+
79167 1 0 0 0
|
| 368 |
+
80168 1 0 0 0
|
| 369 |
+
81169 1 0 0 0
|
| 370 |
+
84170 1 0 0 0
|
| 371 |
+
85171 1 0 0 0
|
| 372 |
+
86172 1 0 0 0
|
| 373 |
+
86173 1 0 0 0
|
| 374 |
+
86174 1 0 0 0
|
| 375 |
+
87175 1 0 0 0
|
| 376 |
+
88176 1 0 0 0
|
| 377 |
+
91177 1 0 0 0
|
| 378 |
+
91178 1 0 0 0
|
| 379 |
+
91179 1 0 0 0
|
| 380 |
+
92180 1 0 0 0
|
| 381 |
+
93181 1 0 0 0
|
| 382 |
+
95182 1 0 0 0
|
| 383 |
+
96183 1 0 0 0
|
| 384 |
+
96184 1 0 0 0
|
| 385 |
+
97185 1 0 0 0
|
| 386 |
+
97186 1 0 0 0
|
| 387 |
+
98187 1 0 0 0
|
| 388 |
+
98188 1 0 0 0
|
| 389 |
+
99189 1 0 0 0
|
| 390 |
+
99190 1 0 0 0
|
| 391 |
+
100191 1 0 0 0
|
| 392 |
+
100192 1 0 0 0
|
| 393 |
+
100193 1 0 0 0
|
| 394 |
+
M END
|
| 395 |
+
$$$$
|
2kfg/2kfg_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,825 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 -29.527 -2.189 -5.421 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 -30.031 -2.008 -6.773 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 -29.170 -2.680 -7.826 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 -28.087 -3.185 -7.520 1.00 0.00 O
|
| 6 |
+
ATOM 5 N PRO A 2 -29.524 -3.380 -8.891 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA PRO A 2 -28.642 -4.237 -9.685 1.00 0.00 C
|
| 8 |
+
ATOM 7 C PRO A 2 -27.181 -3.798 -9.624 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB PRO A 2 -29.196 -4.093 -11.105 1.00 0.00 C
|
| 10 |
+
ATOM 9 O PRO A 2 -26.301 -4.498 -10.131 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG PRO A 2 -30.225 -3.013 -11.007 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD PRO A 2 -30.389 -2.642 -9.560 1.00 0.00 C
|
| 13 |
+
ATOM 12 N LEU A 3 -26.669 -2.800 -8.771 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA LEU A 3 -25.447 -2.188 -8.259 1.00 0.00 C
|
| 15 |
+
ATOM 14 C LEU A 3 -25.150 -2.671 -6.843 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB LEU A 3 -25.564 -0.661 -8.276 1.00 0.00 C
|
| 17 |
+
ATOM 16 O LEU A 3 -25.768 -2.208 -5.882 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG LEU A 3 -25.716 -0.007 -9.650 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD1 LEU A 3 -26.075 1.466 -9.499 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD2 LEU A 3 -24.438 -0.172 -10.465 1.00 0.00 C
|
| 21 |
+
ATOM 20 N GLY A 4 -25.504 -3.970 -6.484 1.00 0.00 N
|
| 22 |
+
ATOM 21 CA GLY A 4 -25.264 -4.893 -5.388 1.00 0.00 C
|
| 23 |
+
ATOM 22 C GLY A 4 -24.015 -5.734 -5.577 1.00 0.00 C
|
| 24 |
+
ATOM 23 O GLY A 4 -23.954 -6.568 -6.483 1.00 0.00 O
|
| 25 |
+
ATOM 24 N SER A 5 -22.684 -5.033 -5.753 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA SER A 5 -21.474 -5.664 -5.236 1.00 0.00 C
|
| 27 |
+
ATOM 26 C SER A 5 -20.564 -4.643 -4.561 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB SER A 5 -20.715 -6.370 -6.360 1.00 0.00 C
|
| 29 |
+
ATOM 28 O SER A 5 -20.025 -3.752 -5.221 1.00 0.00 O
|
| 30 |
+
ATOM 29 OG SER A 5 -20.316 -5.447 -7.357 1.00 0.00 O
|
| 31 |
+
ATOM 30 N ASP A 6 -20.998 -3.849 -3.455 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ASP A 6 -19.967 -3.596 -2.453 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ASP A 6 -18.772 -4.526 -2.648 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ASP A 6 -20.538 -3.762 -1.043 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ASP A 6 -17.740 -4.364 -1.994 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG ASP A 6 -21.519 -2.664 -0.668 1.00 0.00 C
|
| 37 |
+
ATOM 36 OD1 ASP A 6 -21.529 -1.604 -1.328 1.00 0.00 O
|
| 38 |
+
ATOM 37 OD2 ASP A 6 -22.285 -2.861 0.300 1.00 0.00 O
|
| 39 |
+
ATOM 38 N ASP A 7 -18.825 -5.275 -3.840 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA ASP A 7 -17.786 -6.283 -4.026 1.00 0.00 C
|
| 41 |
+
ATOM 40 C ASP A 7 -16.827 -5.883 -5.144 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB ASP A 7 -18.410 -7.647 -4.331 1.00 0.00 C
|
| 43 |
+
ATOM 42 O ASP A 7 -16.856 -6.462 -6.232 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG ASP A 7 -18.959 -8.337 -3.096 1.00 0.00 C
|
| 45 |
+
ATOM 44 OD1 ASP A 7 -18.566 -7.973 -1.967 1.00 0.00 O
|
| 46 |
+
ATOM 45 OD2 ASP A 7 -19.793 -9.255 -3.253 1.00 0.00 O
|
| 47 |
+
ATOM 46 N VAL A 8 -16.578 -4.609 -5.404 1.00 0.00 N
|
| 48 |
+
ATOM 47 CA VAL A 8 -15.364 -4.528 -6.211 1.00 0.00 C
|
| 49 |
+
ATOM 48 C VAL A 8 -14.320 -5.504 -5.674 1.00 0.00 C
|
| 50 |
+
ATOM 49 CB VAL A 8 -14.792 -3.093 -6.235 1.00 0.00 C
|
| 51 |
+
ATOM 50 O VAL A 8 -13.966 -5.456 -4.495 1.00 0.00 O
|
| 52 |
+
ATOM 51 CG1 VAL A 8 -13.570 -3.015 -7.149 1.00 0.00 C
|
| 53 |
+
ATOM 52 CG2 VAL A 8 -15.863 -2.100 -6.683 1.00 0.00 C
|
| 54 |
+
ATOM 53 N GLU A 9 -14.413 -6.747 -6.158 1.00 0.00 N
|
| 55 |
+
ATOM 54 CA GLU A 9 -13.338 -7.685 -5.850 1.00 0.00 C
|
| 56 |
+
ATOM 55 C GLU A 9 -12.019 -6.955 -5.614 1.00 0.00 C
|
| 57 |
+
ATOM 56 CB GLU A 9 -13.177 -8.709 -6.977 1.00 0.00 C
|
| 58 |
+
ATOM 57 O GLU A 9 -11.658 -6.054 -6.374 1.00 0.00 O
|
| 59 |
+
ATOM 58 CG GLU A 9 -12.207 -9.836 -6.650 1.00 0.00 C
|
| 60 |
+
ATOM 59 CD GLU A 9 -12.067 -10.850 -7.774 1.00 0.00 C
|
| 61 |
+
ATOM 60 OE1 GLU A 9 -12.716 -10.680 -8.831 1.00 0.00 O
|
| 62 |
+
ATOM 61 OE2 GLU A 9 -11.300 -11.824 -7.596 1.00 0.00 O
|
| 63 |
+
ATOM 62 N TRP A 10 -11.614 -7.151 -4.409 1.00 0.00 N
|
| 64 |
+
ATOM 63 CA TRP A 10 -10.283 -6.640 -4.098 1.00 0.00 C
|
| 65 |
+
ATOM 64 C TRP A 10 -9.218 -7.367 -4.913 1.00 0.00 C
|
| 66 |
+
ATOM 65 CB TRP A 10 -9.986 -6.785 -2.603 1.00 0.00 C
|
| 67 |
+
ATOM 66 O TRP A 10 -8.871 -8.512 -4.612 1.00 0.00 O
|
| 68 |
+
ATOM 67 CG TRP A 10 -8.752 -6.063 -2.154 1.00 0.00 C
|
| 69 |
+
ATOM 68 CD1 TRP A 10 -8.315 -4.837 -2.576 1.00 0.00 C
|
| 70 |
+
ATOM 69 CD2 TRP A 10 -7.791 -6.524 -1.199 1.00 0.00 C
|
| 71 |
+
ATOM 70 CE2 TRP A 10 -6.798 -5.527 -1.090 1.00 0.00 C
|
| 72 |
+
ATOM 71 CE3 TRP A 10 -7.675 -7.686 -0.424 1.00 0.00 C
|
| 73 |
+
ATOM 72 NE1 TRP A 10 -7.140 -4.509 -1.938 1.00 0.00 N
|
| 74 |
+
ATOM 73 CH2 TRP A 10 -5.611 -6.803 0.512 1.00 0.00 C
|
| 75 |
+
ATOM 74 CZ2 TRP A 10 -5.700 -5.657 -0.235 1.00 0.00 C
|
| 76 |
+
ATOM 75 CZ3 TRP A 10 -6.583 -7.813 0.426 1.00 0.00 C
|
| 77 |
+
ATOM 76 N VAL A 11 -8.827 -6.840 -6.016 1.00 0.00 N
|
| 78 |
+
ATOM 77 CA VAL A 11 -7.973 -7.466 -7.020 1.00 0.00 C
|
| 79 |
+
ATOM 78 C VAL A 11 -6.706 -8.004 -6.358 1.00 0.00 C
|
| 80 |
+
ATOM 79 CB VAL A 11 -7.606 -6.479 -8.150 1.00 0.00 C
|
| 81 |
+
ATOM 80 O VAL A 11 -6.108 -8.970 -6.839 1.00 0.00 O
|
| 82 |
+
ATOM 81 CG1 VAL A 11 -8.849 -6.076 -8.940 1.00 0.00 C
|
| 83 |
+
ATOM 82 CG2 VAL A 11 -6.912 -5.245 -7.574 1.00 0.00 C
|
| 84 |
+
ATOM 83 N VAL A 12 -6.322 -7.431 -5.251 1.00 0.00 N
|
| 85 |
+
ATOM 84 CA VAL A 12 -5.099 -7.828 -4.562 1.00 0.00 C
|
| 86 |
+
ATOM 85 C VAL A 12 -5.352 -9.095 -3.748 1.00 0.00 C
|
| 87 |
+
ATOM 86 CB VAL A 12 -4.573 -6.702 -3.644 1.00 0.00 C
|
| 88 |
+
ATOM 87 O VAL A 12 -4.410 -9.805 -3.384 1.00 0.00 O
|
| 89 |
+
ATOM 88 CG1 VAL A 12 -3.277 -7.127 -2.956 1.00 0.00 C
|
| 90 |
+
ATOM 89 CG2 VAL A 12 -4.360 -5.419 -4.446 1.00 0.00 C
|
| 91 |
+
ATOM 90 N GLY A 13 -6.657 -9.429 -3.450 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA GLY A 13 -7.057 -10.512 -2.566 1.00 0.00 C
|
| 93 |
+
ATOM 92 C GLY A 13 -6.524 -11.865 -2.998 1.00 0.00 C
|
| 94 |
+
ATOM 93 O GLY A 13 -6.156 -12.691 -2.160 1.00 0.00 O
|
| 95 |
+
ATOM 94 N LYS A 14 -6.412 -12.065 -4.268 1.00 0.00 N
|
| 96 |
+
ATOM 95 CA LYS A 14 -5.977 -13.355 -4.795 1.00 0.00 C
|
| 97 |
+
ATOM 96 C LYS A 14 -4.533 -13.651 -4.400 1.00 0.00 C
|
| 98 |
+
ATOM 97 CB LYS A 14 -6.121 -13.390 -6.317 1.00 0.00 C
|
| 99 |
+
ATOM 98 O LYS A 14 -4.182 -14.801 -4.127 1.00 0.00 O
|
| 100 |
+
ATOM 99 CG LYS A 14 -5.759 -14.729 -6.943 1.00 0.00 C
|
| 101 |
+
ATOM 100 CD LYS A 14 -5.927 -14.703 -8.457 1.00 0.00 C
|
| 102 |
+
ATOM 101 CE LYS A 14 -5.487 -16.015 -9.092 1.00 0.00 C
|
| 103 |
+
ATOM 102 NZ LYS A 14 -5.649 -15.993 -10.576 1.00 0.00 N
|
| 104 |
+
ATOM 103 N ASP A 15 -3.732 -12.698 -4.294 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA ASP A 15 -2.312 -12.893 -4.018 1.00 0.00 C
|
| 106 |
+
ATOM 105 C ASP A 15 -1.987 -12.574 -2.560 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB ASP A 15 -1.460 -12.028 -4.948 1.00 0.00 C
|
| 108 |
+
ATOM 107 O ASP A 15 -0.844 -12.725 -2.126 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG ASP A 15 -1.535 -12.466 -6.400 1.00 0.00 C
|
| 110 |
+
ATOM 109 OD1 ASP A 15 -1.636 -13.683 -6.665 1.00 0.00 O
|
| 111 |
+
ATOM 110 OD2 ASP A 15 -1.491 -11.587 -7.287 1.00 0.00 O
|
| 112 |
+
ATOM 111 N LYS A 16 -2.962 -12.183 -1.808 1.00 0.00 N
|
| 113 |
+
ATOM 112 CA LYS A 16 -2.736 -11.716 -0.444 1.00 0.00 C
|
| 114 |
+
ATOM 113 C LYS A 16 -2.086 -12.802 0.409 1.00 0.00 C
|
| 115 |
+
ATOM 114 CB LYS A 16 -4.051 -11.267 0.194 1.00 0.00 C
|
| 116 |
+
ATOM 115 O LYS A 16 -1.179 -12.521 1.196 1.00 0.00 O
|
| 117 |
+
ATOM 116 CG LYS A 16 -3.898 -10.711 1.603 1.00 0.00 C
|
| 118 |
+
ATOM 117 CD LYS A 16 -5.241 -10.295 2.189 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE LYS A 16 -5.091 -9.752 3.603 1.00 0.00 C
|
| 120 |
+
ATOM 119 NZ LYS A 16 -4.539 -10.780 4.536 1.00 0.00 N
|
| 121 |
+
ATOM 120 N PRO A 17 -2.520 -14.052 0.278 1.00 0.00 N
|
| 122 |
+
ATOM 121 CA PRO A 17 -1.865 -15.059 1.117 1.00 0.00 C
|
| 123 |
+
ATOM 122 C PRO A 17 -0.354 -15.112 0.905 1.00 0.00 C
|
| 124 |
+
ATOM 123 CB PRO A 17 -2.526 -16.367 0.676 1.00 0.00 C
|
| 125 |
+
ATOM 124 O PRO A 17 0.402 -15.284 1.865 1.00 0.00 O
|
| 126 |
+
ATOM 125 CG PRO A 17 -3.893 -15.971 0.221 1.00 0.00 C
|
| 127 |
+
ATOM 126 CD PRO A 17 -3.800 -14.638 -0.463 1.00 0.00 C
|
| 128 |
+
ATOM 127 N THR A 18 0.086 -15.006 -0.292 1.00 0.00 N
|
| 129 |
+
ATOM 128 CA THR A 18 1.516 -14.988 -0.574 1.00 0.00 C
|
| 130 |
+
ATOM 129 C THR A 18 2.186 -13.796 0.104 1.00 0.00 C
|
| 131 |
+
ATOM 130 CB THR A 18 1.788 -14.938 -2.089 1.00 0.00 C
|
| 132 |
+
ATOM 131 O THR A 18 3.246 -13.938 0.717 1.00 0.00 O
|
| 133 |
+
ATOM 132 CG2 THR A 18 3.284 -14.905 -2.379 1.00 0.00 C
|
| 134 |
+
ATOM 133 OG1 THR A 18 1.218 -16.099 -2.707 1.00 0.00 O
|
| 135 |
+
ATOM 134 N TYR A 19 1.589 -12.695 0.066 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA TYR A 19 2.161 -11.491 0.658 1.00 0.00 C
|
| 137 |
+
ATOM 136 C TYR A 19 2.089 -11.544 2.180 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB TYR A 19 1.435 -10.244 0.145 1.00 0.00 C
|
| 139 |
+
ATOM 138 O TYR A 19 2.969 -11.021 2.868 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG TYR A 19 1.620 -9.999 -1.332 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD1 TYR A 19 2.873 -10.131 -1.929 1.00 0.00 C
|
| 142 |
+
ATOM 141 CD2 TYR A 19 0.545 -9.632 -2.135 1.00 0.00 C
|
| 143 |
+
ATOM 142 CE1 TYR A 19 3.048 -9.904 -3.290 1.00 0.00 C
|
| 144 |
+
ATOM 143 CE2 TYR A 19 0.709 -9.403 -3.497 1.00 0.00 C
|
| 145 |
+
ATOM 144 OH TYR A 19 2.132 -9.315 -5.412 1.00 0.00 O
|
| 146 |
+
ATOM 145 CZ TYR A 19 1.963 -9.542 -4.064 1.00 0.00 C
|
| 147 |
+
ATOM 146 N ASP A 20 1.077 -12.207 2.715 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA ASP A 20 0.981 -12.399 4.159 1.00 0.00 C
|
| 149 |
+
ATOM 148 C ASP A 20 2.196 -13.153 4.695 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB ASP A 20 -0.303 -13.150 4.516 1.00 0.00 C
|
| 151 |
+
ATOM 150 O ASP A 20 2.703 -12.838 5.774 1.00 0.00 O
|
| 152 |
+
ATOM 151 CG ASP A 20 -1.546 -12.283 4.413 1.00 0.00 C
|
| 153 |
+
ATOM 152 OD1 ASP A 20 -1.417 -11.048 4.269 1.00 0.00 O
|
| 154 |
+
ATOM 153 OD2 ASP A 20 -2.663 -12.839 4.479 1.00 0.00 O
|
| 155 |
+
ATOM 154 N GLU A 21 2.589 -14.183 3.916 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA GLU A 21 3.752 -14.954 4.346 1.00 0.00 C
|
| 157 |
+
ATOM 156 C GLU A 21 4.972 -14.056 4.529 1.00 0.00 C
|
| 158 |
+
ATOM 157 CB GLU A 21 4.063 -16.065 3.339 1.00 0.00 C
|
| 159 |
+
ATOM 158 O GLU A 21 5.710 -14.196 5.506 1.00 0.00 O
|
| 160 |
+
ATOM 159 CG GLU A 21 3.039 -17.191 3.330 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD GLU A 21 3.283 -18.216 2.235 1.00 0.00 C
|
| 162 |
+
ATOM 161 OE1 GLU A 21 4.298 -18.100 1.510 1.00 0.00 O
|
| 163 |
+
ATOM 162 OE2 GLU A 21 2.453 -19.143 2.099 1.00 0.00 O
|
| 164 |
+
ATOM 163 N ILE A 22 5.160 -13.128 3.656 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA ILE A 22 6.276 -12.192 3.742 1.00 0.00 C
|
| 166 |
+
ATOM 165 C ILE A 22 6.037 -11.207 4.885 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB ILE A 22 6.479 -11.431 2.413 1.00 0.00 C
|
| 168 |
+
ATOM 167 O ILE A 22 6.935 -10.951 5.689 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG1 ILE A 22 6.776 -12.415 1.274 1.00 0.00 C
|
| 170 |
+
ATOM 169 CG2 ILE A 22 7.600 -10.397 2.549 1.00 0.00 C
|
| 171 |
+
ATOM 170 CD1 ILE A 22 6.739 -11.785 -0.112 1.00 0.00 C
|
| 172 |
+
ATOM 171 N PHE A 23 4.844 -10.666 5.009 1.00 0.00 N
|
| 173 |
+
ATOM 172 CA PHE A 23 4.462 -9.684 6.016 1.00 0.00 C
|
| 174 |
+
ATOM 173 C PHE A 23 4.806 -10.181 7.415 1.00 0.00 C
|
| 175 |
+
ATOM 174 CB PHE A 23 2.965 -9.372 5.924 1.00 0.00 C
|
| 176 |
+
ATOM 175 O PHE A 23 5.358 -9.435 8.226 1.00 0.00 O
|
| 177 |
+
ATOM 176 CG PHE A 23 2.474 -8.424 6.985 1.00 0.00 C
|
| 178 |
+
ATOM 177 CD1 PHE A 23 2.686 -7.056 6.866 1.00 0.00 C
|
| 179 |
+
ATOM 178 CD2 PHE A 23 1.804 -8.902 8.103 1.00 0.00 C
|
| 180 |
+
ATOM 179 CE1 PHE A 23 2.234 -6.177 7.847 1.00 0.00 C
|
| 181 |
+
ATOM 180 CE2 PHE A 23 1.349 -8.030 9.087 1.00 0.00 C
|
| 182 |
+
ATOM 181 CZ PHE A 23 1.566 -6.667 8.958 1.00 0.00 C
|
| 183 |
+
ATOM 182 N TYR A 24 4.589 -11.390 7.724 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA TYR A 24 4.777 -11.896 9.080 1.00 0.00 C
|
| 185 |
+
ATOM 184 C TYR A 24 6.254 -12.133 9.373 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB TYR A 24 3.990 -13.194 9.285 1.00 0.00 C
|
| 187 |
+
ATOM 186 O TYR A 24 6.674 -12.115 10.532 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG TYR A 24 2.507 -12.981 9.466 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 TYR A 24 2.012 -12.297 10.573 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 TYR A 24 1.597 -13.465 8.532 1.00 0.00 C
|
| 191 |
+
ATOM 190 CE1 TYR A 24 0.646 -12.100 10.746 1.00 0.00 C
|
| 192 |
+
ATOM 191 CE2 TYR A 24 0.229 -13.275 8.694 1.00 0.00 C
|
| 193 |
+
ATOM 192 OH TYR A 24 -1.589 -12.401 9.968 1.00 0.00 O
|
| 194 |
+
ATOM 193 CZ TYR A 24 -0.236 -12.592 9.802 1.00 0.00 C
|
| 195 |
+
ATOM 194 N THR A 25 7.058 -12.302 8.306 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA THR A 25 8.492 -12.419 8.544 1.00 0.00 C
|
| 197 |
+
ATOM 196 C THR A 25 9.083 -11.073 8.955 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB THR A 25 9.224 -12.944 7.295 1.00 0.00 C
|
| 199 |
+
ATOM 198 O THR A 25 10.204 -11.012 9.464 1.00 0.00 O
|
| 200 |
+
ATOM 199 CG2 THR A 25 8.598 -14.242 6.796 1.00 0.00 C
|
| 201 |
+
ATOM 200 OG1 THR A 25 9.150 -11.960 6.256 1.00 0.00 O
|
| 202 |
+
ATOM 201 N LEU A 26 8.296 -10.057 8.752 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA LEU A 26 8.787 -8.723 9.082 1.00 0.00 C
|
| 204 |
+
ATOM 203 C LEU A 26 8.410 -8.343 10.509 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB LEU A 26 8.229 -7.689 8.100 1.00 0.00 C
|
| 206 |
+
ATOM 205 O LEU A 26 8.534 -7.179 10.899 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG LEU A 26 8.586 -7.890 6.627 1.00 0.00 C
|
| 208 |
+
ATOM 207 CD1 LEU A 26 7.859 -6.866 5.761 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD2 LEU A 26 10.094 -7.795 6.424 1.00 0.00 C
|
| 210 |
+
ATOM 209 N SER A 27 7.859 -9.207 11.264 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA SER A 27 7.584 -9.113 12.695 1.00 0.00 C
|
| 212 |
+
ATOM 211 C SER A 27 6.653 -7.944 13.002 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB SER A 27 8.885 -8.961 13.483 1.00 0.00 C
|
| 214 |
+
ATOM 213 O SER A 27 7.024 -7.026 13.737 1.00 0.00 O
|
| 215 |
+
ATOM 214 OG SER A 27 9.743 -10.066 13.256 1.00 0.00 O
|
| 216 |
+
ATOM 215 N PRO A 28 5.461 -8.016 12.463 1.00 0.00 N
|
| 217 |
+
ATOM 216 CA PRO A 28 4.515 -6.936 12.750 1.00 0.00 C
|
| 218 |
+
ATOM 217 C PRO A 28 4.183 -6.822 14.237 1.00 0.00 C
|
| 219 |
+
ATOM 218 CB PRO A 28 3.275 -7.329 11.942 1.00 0.00 C
|
| 220 |
+
ATOM 219 O PRO A 28 4.162 -7.831 14.946 1.00 0.00 O
|
| 221 |
+
ATOM 220 CG PRO A 28 3.357 -8.815 11.816 1.00 0.00 C
|
| 222 |
+
ATOM 221 CD PRO A 28 4.805 -9.212 11.780 1.00 0.00 C
|
| 223 |
+
ATOM 222 N VAL A 29 4.038 -5.623 14.661 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA VAL A 29 3.568 -5.314 16.007 1.00 0.00 C
|
| 225 |
+
ATOM 224 C VAL A 29 2.148 -4.755 15.945 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB VAL A 29 4.505 -4.312 16.719 1.00 0.00 C
|
| 227 |
+
ATOM 226 O VAL A 29 1.885 -3.791 15.223 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG1 VAL A 29 3.997 -4.005 18.128 1.00 0.00 C
|
| 229 |
+
ATOM 228 CG2 VAL A 29 5.931 -4.857 16.767 1.00 0.00 C
|
| 230 |
+
ATOM 229 N ASN A 30 1.220 -5.405 16.675 1.00 0.00 N
|
| 231 |
+
ATOM 230 CA ASN A 30 -0.191 -5.036 16.636 1.00 0.00 C
|
| 232 |
+
ATOM 231 C ASN A 30 -0.727 -5.021 15.208 1.00 0.00 C
|
| 233 |
+
ATOM 232 CB ASN A 30 -0.408 -3.674 17.299 1.00 0.00 C
|
| 234 |
+
ATOM 233 O ASN A 30 -1.502 -4.137 14.840 1.00 0.00 O
|
| 235 |
+
ATOM 234 CG ASN A 30 -0.078 -3.685 18.778 1.00 0.00 C
|
| 236 |
+
ATOM 235 ND2 ASN A 30 0.525 -2.604 19.260 1.00 0.00 N
|
| 237 |
+
ATOM 236 OD1 ASN A 30 -0.361 -4.659 19.483 1.00 0.00 O
|
| 238 |
+
ATOM 237 N GLY A 31 -0.219 -5.953 14.402 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA GLY A 31 -0.744 -6.182 13.065 1.00 0.00 C
|
| 240 |
+
ATOM 239 C GLY A 31 -0.220 -5.194 12.040 1.00 0.00 C
|
| 241 |
+
ATOM 240 O GLY A 31 -0.747 -5.107 10.929 1.00 0.00 O
|
| 242 |
+
ATOM 241 N LYS A 32 0.822 -4.404 12.421 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA LYS A 32 1.329 -3.374 11.520 1.00 0.00 C
|
| 244 |
+
ATOM 243 C LYS A 32 2.855 -3.387 11.474 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB LYS A 32 0.831 -1.993 11.946 1.00 0.00 C
|
| 246 |
+
ATOM 245 O LYS A 32 3.509 -3.721 12.464 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG LYS A 32 -0.685 -1.853 11.940 1.00 0.00 C
|
| 248 |
+
ATOM 247 CD LYS A 32 -1.116 -0.431 12.278 1.00 0.00 C
|
| 249 |
+
ATOM 248 CE LYS A 32 -2.633 -0.297 12.297 1.00 0.00 C
|
| 250 |
+
ATOM 249 NZ LYS A 32 -3.061 1.115 12.533 1.00 0.00 N
|
| 251 |
+
ATOM 250 N ILE A 33 3.411 -3.017 10.341 1.00 0.00 N
|
| 252 |
+
ATOM 251 CA ILE A 33 4.857 -2.875 10.203 1.00 0.00 C
|
| 253 |
+
ATOM 252 C ILE A 33 5.210 -1.415 9.932 1.00 0.00 C
|
| 254 |
+
ATOM 253 CB ILE A 33 5.408 -3.778 9.076 1.00 0.00 C
|
| 255 |
+
ATOM 254 O ILE A 33 4.409 -0.672 9.362 1.00 0.00 O
|
| 256 |
+
ATOM 255 CG1 ILE A 33 4.762 -3.410 7.735 1.00 0.00 C
|
| 257 |
+
ATOM 256 CG2 ILE A 33 5.179 -5.256 9.407 1.00 0.00 C
|
| 258 |
+
ATOM 257 CD1 ILE A 33 5.371 -4.128 6.539 1.00 0.00 C
|
| 259 |
+
ATOM 258 N THR A 34 6.406 -1.033 10.390 1.00 0.00 N
|
| 260 |
+
ATOM 259 CA THR A 34 6.888 0.331 10.210 1.00 0.00 C
|
| 261 |
+
ATOM 260 C THR A 34 7.298 0.574 8.760 1.00 0.00 C
|
| 262 |
+
ATOM 261 CB THR A 34 8.081 0.629 11.139 1.00 0.00 C
|
| 263 |
+
ATOM 262 O THR A 34 7.455 -0.374 7.988 1.00 0.00 O
|
| 264 |
+
ATOM 263 CG2 THR A 34 7.737 0.318 12.592 1.00 0.00 C
|
| 265 |
+
ATOM 264 OG1 THR A 34 9.201 -0.172 10.742 1.00 0.00 O
|
| 266 |
+
ATOM 265 N GLY A 35 7.398 1.856 8.399 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA GLY A 35 7.938 2.225 7.100 1.00 0.00 C
|
| 268 |
+
ATOM 267 C GLY A 35 9.320 1.653 6.844 1.00 0.00 C
|
| 269 |
+
ATOM 268 O GLY A 35 9.624 1.224 5.730 1.00 0.00 O
|
| 270 |
+
ATOM 269 N ALA A 36 10.170 1.591 7.857 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA ALA A 36 11.513 1.032 7.718 1.00 0.00 C
|
| 272 |
+
ATOM 271 C ALA A 36 11.457 -0.439 7.321 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB ALA A 36 12.295 1.199 9.019 1.00 0.00 C
|
| 274 |
+
ATOM 273 O ALA A 36 12.189 -0.877 6.430 1.00 0.00 O
|
| 275 |
+
ATOM 274 N ASN A 37 10.608 -1.198 7.955 1.00 0.00 N
|
| 276 |
+
ATOM 275 CA ASN A 37 10.476 -2.616 7.638 1.00 0.00 C
|
| 277 |
+
ATOM 276 C ASN A 37 9.889 -2.826 6.244 1.00 0.00 C
|
| 278 |
+
ATOM 277 CB ASN A 37 9.616 -3.323 8.687 1.00 0.00 C
|
| 279 |
+
ATOM 278 O ASN A 37 10.331 -3.709 5.508 1.00 0.00 O
|
| 280 |
+
ATOM 279 CG ASN A 37 10.379 -3.620 9.963 1.00 0.00 C
|
| 281 |
+
ATOM 280 ND2 ASN A 37 9.664 -4.063 10.991 1.00 0.00 N
|
| 282 |
+
ATOM 281 OD1 ASN A 37 11.599 -3.453 10.025 1.00 0.00 O
|
| 283 |
+
ATOM 282 N ALA A 38 8.910 -2.009 5.954 1.00 0.00 N
|
| 284 |
+
ATOM 283 CA ALA A 38 8.326 -2.097 4.619 1.00 0.00 C
|
| 285 |
+
ATOM 284 C ALA A 38 9.362 -1.779 3.545 1.00 0.00 C
|
| 286 |
+
ATOM 285 CB ALA A 38 7.131 -1.155 4.496 1.00 0.00 C
|
| 287 |
+
ATOM 286 O ALA A 38 9.453 -2.479 2.533 1.00 0.00 O
|
| 288 |
+
ATOM 287 N LYS A 39 10.161 -0.773 3.802 1.00 0.00 N
|
| 289 |
+
ATOM 288 CA LYS A 39 11.182 -0.374 2.836 1.00 0.00 C
|
| 290 |
+
ATOM 289 C LYS A 39 12.180 -1.502 2.594 1.00 0.00 C
|
| 291 |
+
ATOM 290 CB LYS A 39 11.914 0.881 3.317 1.00 0.00 C
|
| 292 |
+
ATOM 291 O LYS A 39 12.568 -1.760 1.453 1.00 0.00 O
|
| 293 |
+
ATOM 292 CG LYS A 39 12.943 1.412 2.331 1.00 0.00 C
|
| 294 |
+
ATOM 293 CD LYS A 39 13.584 2.700 2.831 1.00 0.00 C
|
| 295 |
+
ATOM 294 CE LYS A 39 14.622 3.228 1.849 1.00 0.00 C
|
| 296 |
+
ATOM 295 NZ LYS A 39 15.226 4.510 2.319 1.00 0.00 N
|
| 297 |
+
ATOM 296 N LYS A 40 12.586 -2.203 3.605 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA LYS A 40 13.542 -3.301 3.494 1.00 0.00 C
|
| 299 |
+
ATOM 298 C LYS A 40 13.057 -4.354 2.503 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB LYS A 40 13.785 -3.940 4.862 1.00 0.00 C
|
| 301 |
+
ATOM 300 O LYS A 40 13.854 -4.921 1.753 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG LYS A 40 14.678 -3.118 5.780 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD LYS A 40 14.866 -3.797 7.131 1.00 0.00 C
|
| 304 |
+
ATOM 303 CE LYS A 40 15.688 -2.936 8.080 1.00 0.00 C
|
| 305 |
+
ATOM 304 NZ LYS A 40 15.785 -3.546 9.440 1.00 0.00 N
|
| 306 |
+
ATOM 305 N GLU A 41 11.779 -4.544 2.510 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA GLU A 41 11.202 -5.541 1.614 1.00 0.00 C
|
| 308 |
+
ATOM 307 C GLU A 41 10.965 -4.960 0.222 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB GLU A 41 9.891 -6.085 2.187 1.00 0.00 C
|
| 310 |
+
ATOM 309 O GLU A 41 11.274 -5.602 -0.784 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG GLU A 41 9.305 -7.241 1.390 1.00 0.00 C
|
| 312 |
+
ATOM 311 CD GLU A 41 10.248 -8.428 1.272 1.00 0.00 C
|
| 313 |
+
ATOM 312 OE1 GLU A 41 11.145 -8.577 2.133 1.00 0.00 O
|
| 314 |
+
ATOM 313 OE2 GLU A 41 10.089 -9.214 0.313 1.00 0.00 O
|
| 315 |
+
ATOM 314 N MET A 42 10.507 -3.763 0.123 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA MET A 42 10.133 -3.153 -1.150 1.00 0.00 C
|
| 317 |
+
ATOM 316 C MET A 42 11.361 -2.921 -2.023 1.00 0.00 C
|
| 318 |
+
ATOM 317 CB MET A 42 9.397 -1.833 -0.918 1.00 0.00 C
|
| 319 |
+
ATOM 318 O MET A 42 11.294 -3.059 -3.246 1.00 0.00 O
|
| 320 |
+
ATOM 319 CG MET A 42 8.017 -1.999 -0.303 1.00 0.00 C
|
| 321 |
+
ATOM 320 SD MET A 42 7.257 -0.395 0.162 1.00 0.00 S
|
| 322 |
+
ATOM 321 CE MET A 42 6.932 0.294 -1.484 1.00 0.00 C
|
| 323 |
+
ATOM 322 N VAL A 43 12.515 -2.645 -1.491 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA VAL A 43 13.725 -2.324 -2.242 1.00 0.00 C
|
| 325 |
+
ATOM 324 C VAL A 43 14.234 -3.572 -2.959 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB VAL A 43 14.827 -1.749 -1.324 1.00 0.00 C
|
| 327 |
+
ATOM 326 O VAL A 43 15.023 -3.476 -3.902 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG1 VAL A 43 14.392 -0.410 -0.732 1.00 0.00 C
|
| 329 |
+
ATOM 328 CG2 VAL A 43 15.169 -2.743 -0.215 1.00 0.00 C
|
| 330 |
+
ATOM 329 N LYS A 44 13.808 -4.754 -2.485 1.00 0.00 N
|
| 331 |
+
ATOM 330 CA LYS A 44 14.206 -5.983 -3.165 1.00 0.00 C
|
| 332 |
+
ATOM 331 C LYS A 44 13.724 -5.993 -4.613 1.00 0.00 C
|
| 333 |
+
ATOM 332 CB LYS A 44 13.665 -7.207 -2.423 1.00 0.00 C
|
| 334 |
+
ATOM 333 O LYS A 44 14.231 -6.757 -5.436 1.00 0.00 O
|
| 335 |
+
ATOM 334 CG LYS A 44 14.300 -7.435 -1.060 1.00 0.00 C
|
| 336 |
+
ATOM 335 CD LYS A 44 13.691 -8.640 -0.354 1.00 0.00 C
|
| 337 |
+
ATOM 336 CE LYS A 44 14.310 -8.857 1.019 1.00 0.00 C
|
| 338 |
+
ATOM 337 NZ LYS A 44 13.682 -10.008 1.735 1.00 0.00 N
|
| 339 |
+
ATOM 338 N SER A 45 12.751 -5.134 -4.958 1.00 0.00 N
|
| 340 |
+
ATOM 339 CA SER A 45 12.193 -5.063 -6.304 1.00 0.00 C
|
| 341 |
+
ATOM 340 C SER A 45 13.146 -4.351 -7.260 1.00 0.00 C
|
| 342 |
+
ATOM 341 CB SER A 45 10.844 -4.345 -6.289 1.00 0.00 C
|
| 343 |
+
ATOM 342 O SER A 45 13.002 -4.455 -8.480 1.00 0.00 O
|
| 344 |
+
ATOM 343 OG SER A 45 11.006 -2.973 -5.972 1.00 0.00 O
|
| 345 |
+
ATOM 344 N LYS A 46 13.979 -3.536 -6.696 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA LYS A 46 14.981 -2.773 -7.436 1.00 0.00 C
|
| 347 |
+
ATOM 346 C LYS A 46 14.344 -1.597 -8.170 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB LYS A 46 15.714 -3.676 -8.430 1.00 0.00 C
|
| 349 |
+
ATOM 348 O LYS A 46 14.993 -0.950 -8.996 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG LYS A 46 16.394 -4.878 -7.790 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD LYS A 46 17.440 -4.449 -6.769 1.00 0.00 C
|
| 352 |
+
ATOM 351 CE LYS A 46 18.199 -5.645 -6.209 1.00 0.00 C
|
| 353 |
+
ATOM 352 NZ LYS A 46 19.109 -5.251 -5.093 1.00 0.00 N
|
| 354 |
+
ATOM 353 N LEU A 47 13.110 -1.309 -7.812 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA LEU A 47 12.516 -0.067 -8.297 1.00 0.00 C
|
| 356 |
+
ATOM 355 C LEU A 47 13.176 1.142 -7.644 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB LEU A 47 11.010 -0.052 -8.022 1.00 0.00 C
|
| 358 |
+
ATOM 357 O LEU A 47 13.671 1.053 -6.518 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG LEU A 47 10.153 -0.983 -8.881 1.00 0.00 C
|
| 360 |
+
ATOM 359 CD1 LEU A 47 8.716 -1.003 -8.371 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD2 LEU A 47 10.201 -0.555 -10.344 1.00 0.00 C
|
| 362 |
+
ATOM 361 N PRO A 48 13.217 2.227 -8.417 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA PRO A 48 13.792 3.437 -7.827 1.00 0.00 C
|
| 364 |
+
ATOM 363 C PRO A 48 13.055 3.886 -6.565 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB PRO A 48 13.648 4.476 -8.942 1.00 0.00 C
|
| 366 |
+
ATOM 365 O PRO A 48 11.843 3.685 -6.451 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG PRO A 48 13.530 3.675 -10.197 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD PRO A 48 12.837 2.383 -9.875 1.00 0.00 C
|
| 369 |
+
ATOM 368 N ASN A 49 13.755 4.560 -5.734 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA ASN A 49 13.198 5.038 -4.474 1.00 0.00 C
|
| 371 |
+
ATOM 370 C ASN A 49 12.035 5.999 -4.704 1.00 0.00 C
|
| 372 |
+
ATOM 371 CB ASN A 49 14.281 5.709 -3.627 1.00 0.00 C
|
| 373 |
+
ATOM 372 O ASN A 49 11.089 6.037 -3.915 1.00 0.00 O
|
| 374 |
+
ATOM 373 CG ASN A 49 15.220 4.709 -2.982 1.00 0.00 C
|
| 375 |
+
ATOM 374 ND2 ASN A 49 16.402 5.172 -2.592 1.00 0.00 N
|
| 376 |
+
ATOM 375 OD1 ASN A 49 14.886 3.531 -2.835 1.00 0.00 O
|
| 377 |
+
ATOM 376 N THR A 50 12.123 6.725 -5.703 1.00 0.00 N
|
| 378 |
+
ATOM 377 CA THR A 50 11.054 7.671 -5.999 1.00 0.00 C
|
| 379 |
+
ATOM 378 C THR A 50 9.756 6.937 -6.325 1.00 0.00 C
|
| 380 |
+
ATOM 379 CB THR A 50 11.432 8.594 -7.172 1.00 0.00 C
|
| 381 |
+
ATOM 380 O THR A 50 8.672 7.382 -5.942 1.00 0.00 O
|
| 382 |
+
ATOM 381 CG2 THR A 50 12.617 9.485 -6.810 1.00 0.00 C
|
| 383 |
+
ATOM 382 OG1 THR A 50 11.780 7.794 -8.308 1.00 0.00 O
|
| 384 |
+
ATOM 383 N VAL A 51 9.898 5.859 -6.976 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA VAL A 51 8.731 5.050 -7.317 1.00 0.00 C
|
| 386 |
+
ATOM 385 C VAL A 51 8.196 4.362 -6.064 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB VAL A 51 9.066 4.000 -8.400 1.00 0.00 C
|
| 388 |
+
ATOM 387 O VAL A 51 6.986 4.355 -5.821 1.00 0.00 O
|
| 389 |
+
ATOM 388 CG1 VAL A 51 7.902 3.030 -8.588 1.00 0.00 C
|
| 390 |
+
ATOM 389 CG2 VAL A 51 9.412 4.687 -9.720 1.00 0.00 C
|
| 391 |
+
ATOM 390 N LEU A 52 9.111 3.861 -5.285 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA LEU A 52 8.710 3.189 -4.055 1.00 0.00 C
|
| 393 |
+
ATOM 392 C LEU A 52 8.045 4.168 -3.092 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB LEU A 52 9.919 2.536 -3.382 1.00 0.00 C
|
| 395 |
+
ATOM 394 O LEU A 52 7.116 3.801 -2.370 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG LEU A 52 10.554 1.358 -4.123 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD1 LEU A 52 11.766 0.840 -3.358 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD2 LEU A 52 9.532 0.245 -4.333 1.00 0.00 C
|
| 399 |
+
ATOM 398 N GLY A 53 8.496 5.435 -3.054 1.00 0.00 N
|
| 400 |
+
ATOM 399 CA GLY A 53 7.831 6.469 -2.276 1.00 0.00 C
|
| 401 |
+
ATOM 400 C GLY A 53 6.398 6.712 -2.709 1.00 0.00 C
|
| 402 |
+
ATOM 401 O GLY A 53 5.510 6.878 -1.871 1.00 0.00 O
|
| 403 |
+
ATOM 402 N LYS A 54 6.151 6.710 -3.989 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 54 4.792 6.855 -4.501 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 54 3.925 5.663 -4.104 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 54 4.805 7.010 -6.022 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 54 2.769 5.833 -3.715 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 54 5.325 8.357 -6.503 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 54 5.356 8.434 -8.024 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 54 5.966 9.743 -8.506 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 54 6.011 9.818 -9.996 1.00 0.00 N
|
| 412 |
+
ATOM 411 N ILE A 55 4.550 4.520 -4.228 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA ILE A 55 3.826 3.302 -3.880 1.00 0.00 C
|
| 414 |
+
ATOM 413 C ILE A 55 3.480 3.315 -2.393 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB ILE A 55 4.644 2.039 -4.228 1.00 0.00 C
|
| 416 |
+
ATOM 415 O ILE A 55 2.355 2.987 -2.008 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG1 ILE A 55 4.712 1.849 -5.749 1.00 0.00 C
|
| 418 |
+
ATOM 417 CG2 ILE A 55 4.046 0.804 -3.549 1.00 0.00 C
|
| 419 |
+
ATOM 418 CD1 ILE A 55 5.678 0.760 -6.194 1.00 0.00 C
|
| 420 |
+
ATOM 419 N TRP A 56 4.337 3.747 -1.524 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA TRP A 56 4.075 3.881 -0.095 1.00 0.00 C
|
| 422 |
+
ATOM 421 C TRP A 56 2.905 4.828 0.157 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB TRP A 56 5.322 4.385 0.636 1.00 0.00 C
|
| 424 |
+
ATOM 423 O TRP A 56 2.011 4.523 0.949 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG TRP A 56 5.080 4.760 2.067 1.00 0.00 C
|
| 426 |
+
ATOM 425 CD1 TRP A 56 4.795 6.005 2.557 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD2 TRP A 56 5.106 3.881 3.196 1.00 0.00 C
|
| 428 |
+
ATOM 427 CE2 TRP A 56 4.827 4.662 4.341 1.00 0.00 C
|
| 429 |
+
ATOM 428 CE3 TRP A 56 5.338 2.508 3.352 1.00 0.00 C
|
| 430 |
+
ATOM 429 NE1 TRP A 56 4.641 5.952 3.922 1.00 0.00 N
|
| 431 |
+
ATOM 430 CH2 TRP A 56 5.004 2.767 5.749 1.00 0.00 C
|
| 432 |
+
ATOM 431 CZ2 TRP A 56 4.773 4.113 5.624 1.00 0.00 C
|
| 433 |
+
ATOM 432 CZ3 TRP A 56 5.284 1.964 4.630 1.00 0.00 C
|
| 434 |
+
ATOM 433 N LYS A 57 2.868 5.952 -0.530 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA LYS A 57 1.811 6.941 -0.332 1.00 0.00 C
|
| 436 |
+
ATOM 435 C LYS A 57 0.449 6.373 -0.719 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB LYS A 57 2.101 8.206 -1.140 1.00 0.00 C
|
| 438 |
+
ATOM 437 O LYS A 57 -0.551 6.631 -0.046 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG LYS A 57 3.221 9.062 -0.569 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD LYS A 57 3.452 10.314 -1.407 1.00 0.00 C
|
| 441 |
+
ATOM 440 CE LYS A 57 4.603 11.148 -0.862 1.00 0.00 C
|
| 442 |
+
ATOM 441 NZ LYS A 57 4.892 12.328 -1.732 1.00 0.00 N
|
| 443 |
+
ATOM 442 N LEU A 58 0.467 5.544 -1.736 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA LEU A 58 -0.776 4.933 -2.194 1.00 0.00 C
|
| 445 |
+
ATOM 444 C LEU A 58 -1.205 3.808 -1.259 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB LEU A 58 -0.616 4.395 -3.618 1.00 0.00 C
|
| 447 |
+
ATOM 446 O LEU A 58 -2.398 3.628 -1.003 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG LEU A 58 -0.489 5.441 -4.727 1.00 0.00 C
|
| 449 |
+
ATOM 448 CD1 LEU A 58 -0.068 4.778 -6.035 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD2 LEU A 58 -1.802 6.196 -4.903 1.00 0.00 C
|
| 451 |
+
ATOM 450 N ALA A 59 -0.243 3.076 -0.727 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA ALA A 59 -0.536 1.862 0.031 1.00 0.00 C
|
| 453 |
+
ATOM 452 C ALA A 59 -0.920 2.193 1.470 1.00 0.00 C
|
| 454 |
+
ATOM 453 CB ALA A 59 0.664 0.918 0.008 1.00 0.00 C
|
| 455 |
+
ATOM 454 O ALA A 59 -1.636 1.428 2.121 1.00 0.00 O
|
| 456 |
+
ATOM 455 N ASP A 60 -0.278 3.251 2.050 1.00 0.00 N
|
| 457 |
+
ATOM 456 CA ASP A 60 -0.643 3.703 3.389 1.00 0.00 C
|
| 458 |
+
ATOM 457 C ASP A 60 -1.987 4.428 3.378 1.00 0.00 C
|
| 459 |
+
ATOM 458 CB ASP A 60 0.443 4.616 3.962 1.00 0.00 C
|
| 460 |
+
ATOM 459 O ASP A 60 -2.049 5.634 3.627 1.00 0.00 O
|
| 461 |
+
ATOM 460 CG ASP A 60 0.177 5.026 5.400 1.00 0.00 C
|
| 462 |
+
ATOM 461 OD1 ASP A 60 -0.558 4.308 6.112 1.00 0.00 O
|
| 463 |
+
ATOM 462 OD2 ASP A 60 0.704 6.077 5.823 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 61 -3.049 3.689 3.170 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 61 -4.356 4.239 2.826 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 61 -4.861 5.121 3.966 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 61 -5.380 3.123 2.522 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 61 -5.376 6.216 3.731 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 61 -6.766 3.715 2.272 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 61 -4.926 2.295 1.321 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ASP A 62 -4.648 4.783 5.220 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ASP A 62 -5.179 5.560 6.336 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ASP A 62 -4.144 6.557 6.852 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ASP A 62 -5.629 4.635 7.469 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ASP A 62 -4.364 7.218 7.869 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG ASP A 62 -4.521 3.722 7.965 1.00 0.00 C
|
| 477 |
+
ATOM 476 OD1 ASP A 62 -3.352 3.910 7.565 1.00 0.00 O
|
| 478 |
+
ATOM 477 OD2 ASP A 62 -4.820 2.806 8.761 1.00 0.00 O
|
| 479 |
+
ATOM 478 N LYS A 63 -2.998 6.623 6.225 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA LYS A 63 -1.977 7.648 6.423 1.00 0.00 C
|
| 481 |
+
ATOM 480 C LYS A 63 -1.440 7.619 7.851 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB LYS A 63 -2.537 9.034 6.102 1.00 0.00 C
|
| 483 |
+
ATOM 482 O LYS A 63 -1.292 8.666 8.485 1.00 0.00 O
|
| 484 |
+
ATOM 483 CG LYS A 63 -3.125 9.155 4.704 1.00 0.00 C
|
| 485 |
+
ATOM 484 CD LYS A 63 -2.073 8.904 3.631 1.00 0.00 C
|
| 486 |
+
ATOM 485 CE LYS A 63 -2.644 9.088 2.232 1.00 0.00 C
|
| 487 |
+
ATOM 486 NZ LYS A 63 -1.714 8.574 1.182 1.00 0.00 N
|
| 488 |
+
ATOM 487 N ASP A 64 -1.215 6.466 8.430 1.00 0.00 N
|
| 489 |
+
ATOM 488 CA ASP A 64 -0.729 6.392 9.805 1.00 0.00 C
|
| 490 |
+
ATOM 489 C ASP A 64 0.754 6.027 9.844 1.00 0.00 C
|
| 491 |
+
ATOM 490 CB ASP A 64 -1.542 5.376 10.608 1.00 0.00 C
|
| 492 |
+
ATOM 491 O ASP A 64 1.328 5.855 10.921 1.00 0.00 O
|
| 493 |
+
ATOM 492 CG ASP A 64 -1.359 3.949 10.117 1.00 0.00 C
|
| 494 |
+
ATOM 493 OD1 ASP A 64 -0.688 3.741 9.085 1.00 0.00 O
|
| 495 |
+
ATOM 494 OD2 ASP A 64 -1.894 3.027 10.769 1.00 0.00 O
|
| 496 |
+
ATOM 495 N GLY A 65 1.377 5.989 8.702 1.00 0.00 N
|
| 497 |
+
ATOM 496 CA GLY A 65 2.810 5.765 8.596 1.00 0.00 C
|
| 498 |
+
ATOM 497 C GLY A 65 3.203 4.313 8.788 1.00 0.00 C
|
| 499 |
+
ATOM 498 O GLY A 65 4.389 3.996 8.908 1.00 0.00 O
|
| 500 |
+
ATOM 499 N LEU A 66 2.142 3.462 8.889 1.00 0.00 N
|
| 501 |
+
ATOM 500 CA LEU A 66 2.319 2.024 9.051 1.00 0.00 C
|
| 502 |
+
ATOM 501 C LEU A 66 1.551 1.257 7.980 1.00 0.00 C
|
| 503 |
+
ATOM 502 CB LEU A 66 1.858 1.580 10.442 1.00 0.00 C
|
| 504 |
+
ATOM 503 O LEU A 66 0.658 1.811 7.334 1.00 0.00 O
|
| 505 |
+
ATOM 504 CG LEU A 66 2.507 2.292 11.630 1.00 0.00 C
|
| 506 |
+
ATOM 505 CD1 LEU A 66 1.755 1.968 12.916 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD2 LEU A 66 3.976 1.902 11.750 1.00 0.00 C
|
| 508 |
+
ATOM 507 N LEU A 67 1.948 0.028 7.783 1.00 0.00 N
|
| 509 |
+
ATOM 508 CA LEU A 67 1.178 -0.831 6.888 1.00 0.00 C
|
| 510 |
+
ATOM 509 C LEU A 67 0.639 -2.047 7.635 1.00 0.00 C
|
| 511 |
+
ATOM 510 CB LEU A 67 2.039 -1.283 5.707 1.00 0.00 C
|
| 512 |
+
ATOM 511 O LEU A 67 1.393 -2.752 8.308 1.00 0.00 O
|
| 513 |
+
ATOM 512 CG LEU A 67 2.572 -0.178 4.794 1.00 0.00 C
|
| 514 |
+
ATOM 513 CD1 LEU A 67 3.345 -0.782 3.625 1.00 0.00 C
|
| 515 |
+
ATOM 514 CD2 LEU A 67 1.428 0.696 4.290 1.00 0.00 C
|
| 516 |
+
ATOM 515 N ASP A 68 -0.623 -2.307 7.565 1.00 0.00 N
|
| 517 |
+
ATOM 516 CA ASP A 68 -1.127 -3.614 7.973 1.00 0.00 C
|
| 518 |
+
ATOM 517 C ASP A 68 -1.008 -4.628 6.838 1.00 0.00 C
|
| 519 |
+
ATOM 518 CB ASP A 68 -2.583 -3.507 8.432 1.00 0.00 C
|
| 520 |
+
ATOM 519 O ASP A 68 -0.442 -4.325 5.785 1.00 0.00 O
|
| 521 |
+
ATOM 520 CG ASP A 68 -3.521 -3.048 7.330 1.00 0.00 C
|
| 522 |
+
ATOM 521 OD1 ASP A 68 -3.224 -3.285 6.139 1.00 0.00 O
|
| 523 |
+
ATOM 522 OD2 ASP A 68 -4.564 -2.440 7.654 1.00 0.00 O
|
| 524 |
+
ATOM 523 N ASP A 69 -1.567 -5.805 7.003 1.00 0.00 N
|
| 525 |
+
ATOM 524 CA ASP A 69 -1.337 -6.875 6.037 1.00 0.00 C
|
| 526 |
+
ATOM 525 C ASP A 69 -2.040 -6.580 4.713 1.00 0.00 C
|
| 527 |
+
ATOM 526 CB ASP A 69 -1.814 -8.216 6.598 1.00 0.00 C
|
| 528 |
+
ATOM 527 O ASP A 69 -1.521 -6.906 3.643 1.00 0.00 O
|
| 529 |
+
ATOM 528 CG ASP A 69 -3.274 -8.197 7.019 1.00 0.00 C
|
| 530 |
+
ATOM 529 OD1 ASP A 69 -3.818 -7.105 7.285 1.00 0.00 O
|
| 531 |
+
ATOM 530 OD2 ASP A 69 -3.884 -9.286 7.086 1.00 0.00 O
|
| 532 |
+
ATOM 531 N GLU A 70 -3.176 -5.909 4.717 1.00 0.00 N
|
| 533 |
+
ATOM 532 CA GLU A 70 -3.866 -5.566 3.477 1.00 0.00 C
|
| 534 |
+
ATOM 533 C GLU A 70 -3.135 -4.456 2.727 1.00 0.00 C
|
| 535 |
+
ATOM 534 CB GLU A 70 -5.309 -5.146 3.763 1.00 0.00 C
|
| 536 |
+
ATOM 535 O GLU A 70 -2.984 -4.519 1.506 1.00 0.00 O
|
| 537 |
+
ATOM 536 CG GLU A 70 -6.176 -6.264 4.321 1.00 0.00 C
|
| 538 |
+
ATOM 537 CD GLU A 70 -7.607 -5.832 4.603 1.00 0.00 C
|
| 539 |
+
ATOM 538 OE1 GLU A 70 -7.864 -4.611 4.698 1.00 0.00 O
|
| 540 |
+
ATOM 539 OE2 GLU A 70 -8.478 -6.722 4.729 1.00 0.00 O
|
| 541 |
+
ATOM 540 N GLU A 71 -2.633 -3.457 3.499 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA GLU A 71 -1.869 -2.374 2.888 1.00 0.00 C
|
| 543 |
+
ATOM 542 C GLU A 71 -0.533 -2.875 2.349 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB GLU A 71 -1.639 -1.244 3.896 1.00 0.00 C
|
| 545 |
+
ATOM 544 O GLU A 71 -0.078 -2.432 1.292 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG GLU A 71 -2.894 -0.448 4.226 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD GLU A 71 -2.671 0.611 5.292 1.00 0.00 C
|
| 548 |
+
ATOM 547 OE1 GLU A 71 -1.858 0.380 6.216 1.00 0.00 O
|
| 549 |
+
ATOM 548 OE2 GLU A 71 -3.313 1.681 5.204 1.00 0.00 O
|
| 550 |
+
ATOM 549 N PHE A 72 0.048 -3.815 3.046 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA PHE A 72 1.288 -4.415 2.568 1.00 0.00 C
|
| 552 |
+
ATOM 551 C PHE A 72 1.051 -5.193 1.279 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB PHE A 72 1.887 -5.336 3.636 1.00 0.00 C
|
| 554 |
+
ATOM 553 O PHE A 72 1.860 -5.129 0.352 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG PHE A 72 3.173 -5.995 3.217 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD1 PHE A 72 4.363 -5.278 3.197 1.00 0.00 C
|
| 557 |
+
ATOM 556 CD2 PHE A 72 3.192 -7.333 2.842 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE1 PHE A 72 5.555 -5.885 2.810 1.00 0.00 C
|
| 559 |
+
ATOM 558 CE2 PHE A 72 4.380 -7.946 2.455 1.00 0.00 C
|
| 560 |
+
ATOM 559 CZ PHE A 72 5.560 -7.220 2.438 1.00 0.00 C
|
| 561 |
+
ATOM 560 N ALA A 73 -0.067 -5.910 1.212 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA ALA A 73 -0.421 -6.632 -0.009 1.00 0.00 C
|
| 563 |
+
ATOM 562 C ALA A 73 -0.641 -5.668 -1.171 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB ALA A 73 -1.668 -7.482 0.217 1.00 0.00 C
|
| 565 |
+
ATOM 564 O ALA A 73 -0.202 -5.928 -2.293 1.00 0.00 O
|
| 566 |
+
ATOM 565 N LEU A 74 -1.258 -4.577 -0.889 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA LEU A 74 -1.461 -3.546 -1.901 1.00 0.00 C
|
| 568 |
+
ATOM 567 C LEU A 74 -0.127 -2.991 -2.388 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB LEU A 74 -2.328 -2.413 -1.348 1.00 0.00 C
|
| 570 |
+
ATOM 569 O LEU A 74 0.082 -2.833 -3.593 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG LEU A 74 -2.499 -1.188 -2.248 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD1 LEU A 74 -3.119 -1.593 -3.581 1.00 0.00 C
|
| 573 |
+
ATOM 572 CD2 LEU A 74 -3.351 -0.130 -1.554 1.00 0.00 C
|
| 574 |
+
ATOM 573 N ALA A 75 0.766 -2.677 -1.494 1.00 0.00 N
|
| 575 |
+
ATOM 574 CA ALA A 75 2.084 -2.179 -1.882 1.00 0.00 C
|
| 576 |
+
ATOM 575 C ALA A 75 2.774 -3.145 -2.841 1.00 0.00 C
|
| 577 |
+
ATOM 576 CB ALA A 75 2.951 -1.949 -0.647 1.00 0.00 C
|
| 578 |
+
ATOM 577 O ALA A 75 3.309 -2.731 -3.871 1.00 0.00 O
|
| 579 |
+
ATOM 578 N ASN A 76 2.719 -4.416 -2.534 1.00 0.00 N
|
| 580 |
+
ATOM 579 CA ASN A 76 3.369 -5.423 -3.365 1.00 0.00 C
|
| 581 |
+
ATOM 580 C ASN A 76 2.679 -5.563 -4.720 1.00 0.00 C
|
| 582 |
+
ATOM 581 CB ASN A 76 3.403 -6.773 -2.645 1.00 0.00 C
|
| 583 |
+
ATOM 582 O ASN A 76 3.338 -5.782 -5.737 1.00 0.00 O
|
| 584 |
+
ATOM 583 CG ASN A 76 4.520 -6.863 -1.624 1.00 0.00 C
|
| 585 |
+
ATOM 584 ND2 ASN A 76 4.157 -6.874 -0.348 1.00 0.00 N
|
| 586 |
+
ATOM 585 OD1 ASN A 76 5.700 -6.920 -1.980 1.00 0.00 O
|
| 587 |
+
ATOM 586 N HIS A 77 1.394 -5.457 -4.693 1.00 0.00 N
|
| 588 |
+
ATOM 587 CA HIS A 77 0.665 -5.470 -5.956 1.00 0.00 C
|
| 589 |
+
ATOM 588 C HIS A 77 1.092 -4.313 -6.852 1.00 0.00 C
|
| 590 |
+
ATOM 589 CB HIS A 77 -0.843 -5.411 -5.705 1.00 0.00 C
|
| 591 |
+
ATOM 590 O HIS A 77 1.303 -4.497 -8.053 1.00 0.00 O
|
| 592 |
+
ATOM 591 CG HIS A 77 -1.660 -5.407 -6.957 1.00 0.00 C
|
| 593 |
+
ATOM 592 CD2 HIS A 77 -2.175 -4.384 -7.679 1.00 0.00 C
|
| 594 |
+
ATOM 593 ND1 HIS A 77 -2.038 -6.565 -7.604 1.00 0.00 N
|
| 595 |
+
ATOM 594 CE1 HIS A 77 -2.750 -6.253 -8.673 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE2 HIS A 77 -2.848 -4.936 -8.742 1.00 0.00 N
|
| 597 |
+
ATOM 596 N LEU A 78 1.198 -3.129 -6.287 1.00 0.00 N
|
| 598 |
+
ATOM 597 CA LEU A 78 1.599 -1.951 -7.048 1.00 0.00 C
|
| 599 |
+
ATOM 598 C LEU A 78 3.032 -2.092 -7.553 1.00 0.00 C
|
| 600 |
+
ATOM 599 CB LEU A 78 1.471 -0.689 -6.191 1.00 0.00 C
|
| 601 |
+
ATOM 600 O LEU A 78 3.345 -1.672 -8.669 1.00 0.00 O
|
| 602 |
+
ATOM 601 CG LEU A 78 0.049 -0.262 -5.821 1.00 0.00 C
|
| 603 |
+
ATOM 602 CD1 LEU A 78 0.085 0.901 -4.837 1.00 0.00 C
|
| 604 |
+
ATOM 603 CD2 LEU A 78 -0.739 0.112 -7.071 1.00 0.00 C
|
| 605 |
+
ATOM 604 N ILE A 79 3.890 -2.677 -6.774 1.00 0.00 N
|
| 606 |
+
ATOM 605 CA ILE A 79 5.247 -2.974 -7.220 1.00 0.00 C
|
| 607 |
+
ATOM 606 C ILE A 79 5.201 -3.895 -8.436 1.00 0.00 C
|
| 608 |
+
ATOM 607 CB ILE A 79 6.084 -3.619 -6.091 1.00 0.00 C
|
| 609 |
+
ATOM 608 O ILE A 79 5.875 -3.646 -9.438 1.00 0.00 O
|
| 610 |
+
ATOM 609 CG1 ILE A 79 6.453 -2.571 -5.035 1.00 0.00 C
|
| 611 |
+
ATOM 610 CG2 ILE A 79 7.339 -4.285 -6.663 1.00 0.00 C
|
| 612 |
+
ATOM 611 CD1 ILE A 79 7.031 -3.160 -3.755 1.00 0.00 C
|
| 613 |
+
ATOM 612 N LYS A 80 4.402 -4.949 -8.363 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA LYS A 80 4.274 -5.893 -9.469 1.00 0.00 C
|
| 615 |
+
ATOM 614 C LYS A 80 3.759 -5.201 -10.727 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB LYS A 80 3.343 -7.045 -9.086 1.00 0.00 C
|
| 617 |
+
ATOM 616 O LYS A 80 4.274 -5.429 -11.823 1.00 0.00 O
|
| 618 |
+
ATOM 617 CG LYS A 80 3.202 -8.110 -10.163 1.00 0.00 C
|
| 619 |
+
ATOM 618 CD LYS A 80 2.329 -9.267 -9.693 1.00 0.00 C
|
| 620 |
+
ATOM 619 CE LYS A 80 2.115 -10.292 -10.800 1.00 0.00 C
|
| 621 |
+
ATOM 620 NZ LYS A 80 1.208 -11.397 -10.363 1.00 0.00 N
|
| 622 |
+
ATOM 621 N VAL A 81 2.801 -4.358 -10.583 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA VAL A 81 2.216 -3.627 -11.702 1.00 0.00 C
|
| 624 |
+
ATOM 623 C VAL A 81 3.275 -2.736 -12.347 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB VAL A 81 1.006 -2.778 -11.254 1.00 0.00 C
|
| 626 |
+
ATOM 625 O VAL A 81 3.390 -2.686 -13.574 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG1 VAL A 81 0.624 -1.768 -12.335 1.00 0.00 C
|
| 628 |
+
ATOM 627 CG2 VAL A 81 -0.182 -3.679 -10.918 1.00 0.00 C
|
| 629 |
+
ATOM 628 N LYS A 82 4.006 -2.074 -11.489 1.00 0.00 N
|
| 630 |
+
ATOM 629 CA LYS A 82 5.053 -1.198 -12.009 1.00 0.00 C
|
| 631 |
+
ATOM 630 C LYS A 82 6.139 -2.001 -12.718 1.00 0.00 C
|
| 632 |
+
ATOM 631 CB LYS A 82 5.667 -0.367 -10.882 1.00 0.00 C
|
| 633 |
+
ATOM 632 O LYS A 82 6.614 -1.607 -13.786 1.00 0.00 O
|
| 634 |
+
ATOM 633 CG LYS A 82 6.699 0.647 -11.352 1.00 0.00 C
|
| 635 |
+
ATOM 634 CD LYS A 82 6.109 1.617 -12.367 1.00 0.00 C
|
| 636 |
+
ATOM 635 CE LYS A 82 7.125 2.667 -12.794 1.00 0.00 C
|
| 637 |
+
ATOM 636 NZ LYS A 82 6.645 3.456 -13.968 1.00 0.00 N
|
| 638 |
+
ATOM 637 N LEU A 83 6.565 -3.124 -12.189 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA LEU A 83 7.582 -3.975 -12.796 1.00 0.00 C
|
| 640 |
+
ATOM 639 C LEU A 83 7.102 -4.524 -14.136 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB LEU A 83 7.944 -5.131 -11.859 1.00 0.00 C
|
| 642 |
+
ATOM 641 O LEU A 83 7.911 -4.791 -15.028 1.00 0.00 O
|
| 643 |
+
ATOM 642 CG LEU A 83 8.779 -4.770 -10.629 1.00 0.00 C
|
| 644 |
+
ATOM 643 CD1 LEU A 83 8.862 -5.959 -9.678 1.00 0.00 C
|
| 645 |
+
ATOM 644 CD2 LEU A 83 10.172 -4.312 -11.044 1.00 0.00 C
|
| 646 |
+
ATOM 645 N GLU A 84 5.799 -4.687 -14.335 1.00 0.00 N
|
| 647 |
+
ATOM 646 CA GLU A 84 5.233 -5.177 -15.588 1.00 0.00 C
|
| 648 |
+
ATOM 647 C GLU A 84 5.143 -4.061 -16.626 1.00 0.00 C
|
| 649 |
+
ATOM 648 CB GLU A 84 3.850 -5.789 -15.351 1.00 0.00 C
|
| 650 |
+
ATOM 649 O GLU A 84 4.698 -4.290 -17.753 1.00 0.00 O
|
| 651 |
+
ATOM 650 CG GLU A 84 3.883 -7.108 -14.593 1.00 0.00 C
|
| 652 |
+
ATOM 651 CD GLU A 84 2.500 -7.619 -14.220 1.00 0.00 C
|
| 653 |
+
ATOM 652 OE1 GLU A 84 1.504 -6.897 -14.449 1.00 0.00 O
|
| 654 |
+
ATOM 653 OE2 GLU A 84 2.413 -8.751 -13.695 1.00 0.00 O
|
| 655 |
+
ATOM 654 N GLY A 85 5.492 -2.870 -16.210 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA GLY A 85 5.605 -1.787 -17.174 1.00 0.00 C
|
| 657 |
+
ATOM 656 C GLY A 85 4.400 -0.866 -17.181 1.00 0.00 C
|
| 658 |
+
ATOM 657 O GLY A 85 4.282 0.005 -18.045 1.00 0.00 O
|
| 659 |
+
ATOM 658 N HIS A 86 3.561 -1.025 -16.227 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA HIS A 86 2.367 -0.190 -16.169 1.00 0.00 C
|
| 661 |
+
ATOM 660 C HIS A 86 2.585 1.023 -15.271 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB HIS A 86 1.170 -1.002 -15.671 1.00 0.00 C
|
| 663 |
+
ATOM 662 O HIS A 86 3.449 1.002 -14.391 1.00 0.00 O
|
| 664 |
+
ATOM 663 CG HIS A 86 0.866 -2.200 -16.513 1.00 0.00 C
|
| 665 |
+
ATOM 664 CD2 HIS A 86 1.094 -3.518 -16.301 1.00 0.00 C
|
| 666 |
+
ATOM 665 ND1 HIS A 86 0.252 -2.108 -17.744 1.00 0.00 N
|
| 667 |
+
ATOM 666 CE1 HIS A 86 0.116 -3.321 -18.253 1.00 0.00 C
|
| 668 |
+
ATOM 667 NE2 HIS A 86 0.619 -4.194 -17.398 1.00 0.00 N
|
| 669 |
+
ATOM 668 N GLU A 87 1.805 2.038 -15.485 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA GLU A 87 1.892 3.246 -14.670 1.00 0.00 C
|
| 671 |
+
ATOM 670 C GLU A 87 1.106 3.093 -13.371 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB GLU A 87 1.384 4.460 -15.452 1.00 0.00 C
|
| 673 |
+
ATOM 672 O GLU A 87 0.075 2.417 -13.339 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG GLU A 87 2.268 4.847 -16.629 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD GLU A 87 3.658 5.301 -16.212 1.00 0.00 C
|
| 676 |
+
ATOM 675 OE1 GLU A 87 3.774 6.099 -15.256 1.00 0.00 O
|
| 677 |
+
ATOM 676 OE2 GLU A 87 4.638 4.855 -16.850 1.00 0.00 O
|
| 678 |
+
ATOM 677 N LEU A 88 1.638 3.656 -12.367 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA LEU A 88 0.901 3.731 -11.110 1.00 0.00 C
|
| 680 |
+
ATOM 679 C LEU A 88 -0.231 4.749 -11.203 1.00 0.00 C
|
| 681 |
+
ATOM 680 CB LEU A 88 1.841 4.101 -9.959 1.00 0.00 C
|
| 682 |
+
ATOM 681 O LEU A 88 -0.098 5.771 -11.879 1.00 0.00 O
|
| 683 |
+
ATOM 682 CG LEU A 88 2.935 3.085 -9.624 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD1 LEU A 88 3.926 3.681 -8.631 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD2 LEU A 88 2.321 1.803 -9.070 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PRO A 89 -1.366 4.478 -10.637 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PRO A 89 -2.424 5.491 -10.610 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PRO A 89 -2.061 6.697 -9.746 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PRO A 89 -3.619 4.738 -10.021 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PRO A 89 -1.253 6.579 -8.821 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PRO A 89 -3.016 3.707 -9.123 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD PRO A 89 -1.717 3.252 -9.723 1.00 0.00 C
|
| 693 |
+
ATOM 692 N ALA A 90 -2.633 7.898 -10.057 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA ALA A 90 -2.455 9.085 -9.226 1.00 0.00 C
|
| 695 |
+
ATOM 694 C ALA A 90 -3.172 8.931 -7.888 1.00 0.00 C
|
| 696 |
+
ATOM 695 CB ALA A 90 -2.958 10.328 -9.956 1.00 0.00 C
|
| 697 |
+
ATOM 696 O ALA A 90 -2.675 9.382 -6.854 1.00 0.00 O
|
| 698 |
+
ATOM 697 N ASP A 91 -4.349 8.307 -7.878 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA ASP A 91 -5.159 7.971 -6.712 1.00 0.00 C
|
| 700 |
+
ATOM 699 C ASP A 91 -5.638 6.522 -6.774 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB ASP A 91 -6.358 8.916 -6.601 1.00 0.00 C
|
| 702 |
+
ATOM 701 O ASP A 91 -5.871 5.986 -7.860 1.00 0.00 O
|
| 703 |
+
ATOM 702 CG ASP A 91 -5.954 10.364 -6.386 1.00 0.00 C
|
| 704 |
+
ATOM 703 OD1 ASP A 91 -5.270 10.664 -5.384 1.00 0.00 O
|
| 705 |
+
ATOM 704 OD2 ASP A 91 -6.326 11.213 -7.225 1.00 0.00 O
|
| 706 |
+
ATOM 705 N LEU A 92 -5.803 6.015 -5.642 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA LEU A 92 -6.164 4.603 -5.580 1.00 0.00 C
|
| 708 |
+
ATOM 707 C LEU A 92 -7.597 4.387 -6.058 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB LEU A 92 -6.004 4.070 -4.155 1.00 0.00 C
|
| 710 |
+
ATOM 709 O LEU A 92 -8.539 4.923 -5.470 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG LEU A 92 -5.980 2.548 -3.999 1.00 0.00 C
|
| 712 |
+
ATOM 711 CD1 LEU A 92 -4.744 1.965 -4.677 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD2 LEU A 92 -6.019 2.162 -2.524 1.00 0.00 C
|
| 714 |
+
ATOM 713 N PRO A 93 -7.774 3.667 -7.211 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA PRO A 93 -9.141 3.322 -7.609 1.00 0.00 C
|
| 716 |
+
ATOM 715 C PRO A 93 -9.839 2.417 -6.595 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB PRO A 93 -8.948 2.597 -8.944 1.00 0.00 C
|
| 718 |
+
ATOM 717 O PRO A 93 -9.176 1.681 -5.860 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG PRO A 93 -7.545 2.084 -8.900 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD PRO A 93 -6.738 2.974 -7.999 1.00 0.00 C
|
| 721 |
+
ATOM 720 N PRO A 94 -11.161 2.402 -6.535 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 94 -11.945 1.679 -5.532 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 94 -11.610 0.190 -5.480 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 94 -13.389 1.899 -5.987 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 94 -11.593 -0.406 -4.402 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 94 -13.383 3.243 -6.640 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 94 -12.069 3.427 -7.342 1.00 0.00 C
|
| 728 |
+
ATOM 727 N HIS A 95 -11.255 -0.455 -6.554 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA HIS A 95 -11.018 -1.895 -6.572 1.00 0.00 C
|
| 730 |
+
ATOM 729 C HIS A 95 -9.658 -2.237 -5.971 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB HIS A 95 -11.112 -2.436 -8.000 1.00 0.00 C
|
| 732 |
+
ATOM 731 O HIS A 95 -9.371 -3.406 -5.702 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG HIS A 95 -10.091 -1.858 -8.928 1.00 0.00 C
|
| 734 |
+
ATOM 733 CD2 HIS A 95 -8.857 -2.295 -9.276 1.00 0.00 C
|
| 735 |
+
ATOM 734 ND1 HIS A 95 -10.294 -0.683 -9.619 1.00 0.00 N
|
| 736 |
+
ATOM 735 CE1 HIS A 95 -9.226 -0.422 -10.355 1.00 0.00 C
|
| 737 |
+
ATOM 736 NE2 HIS A 95 -8.340 -1.384 -10.164 1.00 0.00 N
|
| 738 |
+
ATOM 737 N LEU A 96 -8.877 -1.193 -5.755 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA LEU A 96 -7.583 -1.456 -5.134 1.00 0.00 C
|
| 740 |
+
ATOM 739 C LEU A 96 -7.617 -1.125 -3.645 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB LEU A 96 -6.483 -0.646 -5.824 1.00 0.00 C
|
| 742 |
+
ATOM 741 O LEU A 96 -6.709 -1.499 -2.901 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG LEU A 96 -6.068 -1.116 -7.219 1.00 0.00 C
|
| 744 |
+
ATOM 743 CD1 LEU A 96 -4.993 -0.197 -7.790 1.00 0.00 C
|
| 745 |
+
ATOM 744 CD2 LEU A 96 -5.577 -2.559 -7.172 1.00 0.00 C
|
| 746 |
+
ATOM 745 N VAL A 97 -8.688 -0.393 -3.212 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA VAL A 97 -8.787 -0.035 -1.802 1.00 0.00 C
|
| 748 |
+
ATOM 747 C VAL A 97 -9.049 -1.287 -0.968 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB VAL A 97 -9.900 1.009 -1.558 1.00 0.00 C
|
| 750 |
+
ATOM 749 O VAL A 97 -10.005 -2.024 -1.225 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG1 VAL A 97 -10.012 1.342 -0.071 1.00 0.00 C
|
| 752 |
+
ATOM 751 CG2 VAL A 97 -9.630 2.274 -2.373 1.00 0.00 C
|
| 753 |
+
ATOM 752 N PRO A 98 -8.175 -1.509 0.012 1.00 0.00 N
|
| 754 |
+
ATOM 753 CA PRO A 98 -8.411 -2.664 0.882 1.00 0.00 C
|
| 755 |
+
ATOM 754 C PRO A 98 -9.786 -2.632 1.544 1.00 0.00 C
|
| 756 |
+
ATOM 755 CB PRO A 98 -7.299 -2.549 1.927 1.00 0.00 C
|
| 757 |
+
ATOM 756 O PRO A 98 -10.266 -1.562 1.928 1.00 0.00 O
|
| 758 |
+
ATOM 757 CG PRO A 98 -6.207 -1.792 1.243 1.00 0.00 C
|
| 759 |
+
ATOM 758 CD PRO A 98 -6.831 -0.780 0.328 1.00 0.00 C
|
| 760 |
+
ATOM 759 N PRO A 99 -10.386 -3.800 1.669 1.00 0.00 N
|
| 761 |
+
ATOM 760 CA PRO A 99 -11.741 -3.837 2.223 1.00 0.00 C
|
| 762 |
+
ATOM 761 C PRO A 99 -11.831 -3.199 3.608 1.00 0.00 C
|
| 763 |
+
ATOM 762 CB PRO A 99 -12.053 -5.335 2.291 1.00 0.00 C
|
| 764 |
+
ATOM 763 O PRO A 99 -12.808 -2.511 3.913 1.00 0.00 O
|
| 765 |
+
ATOM 764 CG PRO A 99 -11.241 -5.943 1.194 1.00 0.00 C
|
| 766 |
+
ATOM 765 CD PRO A 99 -9.947 -5.191 1.084 1.00 0.00 C
|
| 767 |
+
ATOM 766 N SER A 100 -10.858 -3.389 4.430 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA SER A 100 -10.882 -2.860 5.790 1.00 0.00 C
|
| 769 |
+
ATOM 768 C SER A 100 -10.841 -1.336 5.792 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB SER A 100 -9.706 -3.411 6.599 1.00 0.00 C
|
| 771 |
+
ATOM 770 O SER A 100 -11.131 -0.704 6.810 1.00 0.00 O
|
| 772 |
+
ATOM 771 OG SER A 100 -8.474 -2.943 6.078 1.00 0.00 O
|
| 773 |
+
ATOM 772 N LYS A 101 -10.460 -0.754 4.622 1.00 0.00 N
|
| 774 |
+
ATOM 773 CA LYS A 101 -10.309 0.697 4.556 1.00 0.00 C
|
| 775 |
+
ATOM 774 C LYS A 101 -11.437 1.333 3.750 1.00 0.00 C
|
| 776 |
+
ATOM 775 CB LYS A 101 -8.956 1.070 3.948 1.00 0.00 C
|
| 777 |
+
ATOM 776 O LYS A 101 -11.471 2.551 3.573 1.00 0.00 O
|
| 778 |
+
ATOM 777 CG LYS A 101 -7.768 0.399 4.623 1.00 0.00 C
|
| 779 |
+
ATOM 778 CD LYS A 101 -7.681 0.769 6.098 1.00 0.00 C
|
| 780 |
+
ATOM 779 CE LYS A 101 -6.476 0.125 6.768 1.00 0.00 C
|
| 781 |
+
ATOM 780 NZ LYS A 101 -6.416 0.442 8.226 1.00 0.00 N
|
| 782 |
+
ATOM 781 N ARG A 102 -12.289 0.515 3.256 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA ARG A 102 -13.394 1.071 2.482 1.00 0.00 C
|
| 784 |
+
ATOM 783 C ARG A 102 -14.414 1.749 3.392 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB ARG A 102 -14.075 -0.022 1.656 1.00 0.00 C
|
| 786 |
+
ATOM 785 O ARG A 102 -14.626 1.316 4.526 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG ARG A 102 -13.193 -0.610 0.566 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD ARG A 102 -13.912 -1.702 -0.215 1.00 0.00 C
|
| 789 |
+
ATOM 788 NE ARG A 102 -13.011 -2.389 -1.135 1.00 0.00 N
|
| 790 |
+
ATOM 789 NH1 ARG A 102 -14.460 -4.132 -1.579 1.00 0.00 N
|
| 791 |
+
ATOM 790 NH2 ARG A 102 -12.398 -4.066 -2.579 1.00 0.00 N
|
| 792 |
+
ATOM 791 CZ ARG A 102 -13.292 -3.528 -1.763 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ARG A 103 -14.751 2.929 3.112 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ARG A 103 -15.769 3.661 3.858 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ARG A 103 -17.156 3.079 3.607 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ARG A 103 -15.748 5.145 3.484 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ARG A 103 -17.480 2.696 2.481 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG ARG A 103 -14.469 5.863 3.885 1.00 0.00 C
|
| 799 |
+
ATOM 798 CD ARG A 103 -14.533 7.350 3.567 1.00 0.00 C
|
| 800 |
+
ATOM 799 NE ARG A 103 -13.270 8.020 3.862 1.00 0.00 N
|
| 801 |
+
ATOM 800 NH1 ARG A 103 -14.034 10.138 3.346 1.00 0.00 N
|
| 802 |
+
ATOM 801 NH2 ARG A 103 -11.872 9.833 4.045 1.00 0.00 N
|
| 803 |
+
ATOM 802 CZ ARG A 103 -13.061 9.329 3.750 1.00 0.00 C
|
| 804 |
+
ATOM 803 N HIS A 104 -17.850 2.574 4.672 1.00 0.00 N
|
| 805 |
+
ATOM 804 CA HIS A 104 -19.255 2.181 4.658 1.00 0.00 C
|
| 806 |
+
ATOM 805 C HIS A 104 -20.169 3.401 4.642 1.00 0.00 C
|
| 807 |
+
ATOM 806 CB HIS A 104 -19.575 1.300 5.867 1.00 0.00 C
|
| 808 |
+
ATOM 807 O HIS A 104 -19.931 4.371 5.366 1.00 0.00 O
|
| 809 |
+
ATOM 808 CG HIS A 104 -18.804 0.019 5.898 1.00 0.00 C
|
| 810 |
+
ATOM 809 CD2 HIS A 104 -17.791 -0.390 6.696 1.00 0.00 C
|
| 811 |
+
ATOM 810 ND1 HIS A 104 -19.049 -1.019 5.024 1.00 0.00 N
|
| 812 |
+
ATOM 811 CE1 HIS A 104 -18.218 -2.012 5.286 1.00 0.00 C
|
| 813 |
+
ATOM 812 NE2 HIS A 104 -17.444 -1.656 6.297 1.00 0.00 N
|
| 814 |
+
ATOM 813 N GLU A 105 -20.534 3.844 3.441 1.00 0.00 N
|
| 815 |
+
ATOM 814 CA GLU A 105 -21.637 4.790 3.571 1.00 0.00 C
|
| 816 |
+
ATOM 815 C GLU A 105 -22.850 4.139 4.227 1.00 0.00 C
|
| 817 |
+
ATOM 816 CB GLU A 105 -22.022 5.359 2.201 1.00 0.00 C
|
| 818 |
+
ATOM 817 O GLU A 105 -23.137 2.964 3.986 1.00 0.00 O
|
| 819 |
+
ATOM 818 CG GLU A 105 -21.024 6.366 1.651 1.00 0.00 C
|
| 820 |
+
ATOM 819 CD GLU A 105 -21.445 6.962 0.318 1.00 0.00 C
|
| 821 |
+
ATOM 820 OE1 GLU A 105 -22.485 6.537 -0.236 1.00 0.00 O
|
| 822 |
+
ATOM 821 OE2 GLU A 105 -20.729 7.861 -0.179 1.00 0.00 O
|
| 823 |
+
ATOM 822 OXT GLU A 105 -23.040 5.202 4.773 1.00 0.00 O
|
| 824 |
+
TER 823 GLU A 105
|
| 825 |
+
END
|
2kfg/2kfg_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|