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THU-ATOM
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PDBbind

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linbc20 commited on
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Add batch 50

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  1. 1f92/1f92_ligand.mol2 +204 -0
  2. 1f92/1f92_ligand.sdf +192 -0
  3. 1f92/1f92_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1f92/1f92_protein_processed_fix.pdb +0 -0
  5. 1hqf/1hqf_ligand.mol2 +71 -0
  6. 1hqf/1hqf_ligand.sdf +61 -0
  7. 1hqf/1hqf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1hqf/1hqf_protein_processed_fix.pdb +0 -0
  9. 1idb/1idb_ligand.mol2 +205 -0
  10. 1idb/1idb_ligand.sdf +195 -0
  11. 1idb/1idb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1idb/1idb_protein_processed_fix.pdb +0 -0
  13. 1if8/1if8_ligand.mol2 +112 -0
  14. 1if8/1if8_ligand.sdf +102 -0
  15. 1if8/1if8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1if8/1if8_protein_processed_fix.pdb +0 -0
  17. 1jbd/1jbd_ligand.mol2 +513 -0
  18. 1jbd/1jbd_ligand.sdf +499 -0
  19. 1jbd/1jbd_protein_esmfold_aligned_tr_fix.pdb +552 -0
  20. 1jbd/1jbd_protein_processed_fix.pdb +1086 -0
  21. 1lxf/1lxf_ligand.mol2 +142 -0
  22. 1lxf/1lxf_ligand.sdf +132 -0
  23. 1lxf/1lxf_protein_esmfold_aligned_tr_fix.pdb +701 -0
  24. 1lxf/1lxf_protein_processed_fix.pdb +0 -0
  25. 1nf8/1nf8_ligand.mol2 +64 -0
  26. 1nf8/1nf8_ligand.sdf +58 -0
  27. 1nf8/1nf8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1nf8/1nf8_protein_processed_fix.pdb +0 -0
  29. 1o5g/1o5g_ligand.mol2 +123 -0
  30. 1o5g/1o5g_ligand.sdf +109 -0
  31. 1o5g/1o5g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1o5g/1o5g_protein_processed_fix.pdb +0 -0
  33. 1qb6/1qb6_ligand.mol2 +114 -0
  34. 1qb6/1qb6_ligand.sdf +100 -0
  35. 1qb6/1qb6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1qb6/1qb6_protein_processed_fix.pdb +0 -0
  37. 1qhr/1qhr_ligand.mol2 +94 -0
  38. 1qhr/1qhr_ligand.sdf +82 -0
  39. 1qhr/1qhr_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1qhr/1qhr_protein_processed_fix.pdb +0 -0
  41. 1ym4/1ym4_ligand.mol2 +204 -0
  42. 1ym4/1ym4_ligand.sdf +198 -0
  43. 1ym4/1ym4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1ym4/1ym4_protein_processed_fix.pdb +0 -0
  45. 1yvm/1yvm_ligand.mol2 +60 -0
  46. 1yvm/1yvm_ligand.sdf +48 -0
  47. 1yvm/1yvm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1yvm/1yvm_protein_processed_fix.pdb +0 -0
  49. 2arm/2arm_ligand.mol2 +108 -0
  50. 2arm/2arm_ligand.sdf +98 -0
1f92/1f92_ligand.mol2 ADDED
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+ $$$$
1idb/1idb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1idb/1idb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1if8/1if8_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
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+ ###
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1if8/1if8_ligand.sdf ADDED
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+ $$$$
1if8/1if8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1if8/1if8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jbd/1jbd_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1jbd_ligand
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+ 245 252 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
12
+ @<TRIPOS>ATOM
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+ 3 C -13.0350 -3.6580 4.5430 C.2 1 HIS 0.2282
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+ 5 CB -15.1470 -2.7170 5.6080 C.3 1 HIS 0.0347
18
+ 6 CG -14.2780 -1.5620 6.0480 C.2 1 HIS 0.0005
19
+ 7 ND1 -13.9630 -1.3210 7.3730 N.2 1 HIS -0.3251
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+ 8 CD2 -13.6610 -0.5860 5.3230 C.2 1 HIS 0.0293
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+ 9 CE1 -13.1890 -0.2500 7.4330 C.2 1 HIS 0.0907
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+ 10 NE2 -13.0060 0.2060 6.1630 N.pl3 1 HIS -0.2752
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+ 11 H1 -16.1494 -4.7892 4.3745 H 1 HIS 0.2016
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+ 12 H2 -14.8930 -5.3708 5.2648 H 1 HIS 0.2016
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+ 13 H3 -14.8052 -5.3678 3.6211 H 1 HIS 0.2016
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+ 14 H4 -14.8035 -3.0278 3.5208 H 1 HIS 0.1116
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+ 15 H5 -15.2990 -3.3834 6.4699 H 1 HIS 0.0453
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+ 16 H6 -16.1168 -2.3147 5.2800 H 1 HIS 0.0453
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+ 17 H7 -13.6990 -0.4752 4.2403 H 1 HIS 0.0729
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+ 18 H8 -12.7719 0.1893 8.3380 H 1 HIS 0.1199
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+ 19 H9 -12.4498 1.0312 5.8974 H 1 HIS 0.2361
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+ 20 H10 -12.9301 -3.3851 2.5469 H 1 ARG 0.1885
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+ 33 H12 -9.6837 -5.3385 2.9646 H 1 ARG 0.0313
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+ 39 H18 -7.2915 -5.4102 6.9389 H 1 ARG 0.2642
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+ 41 H20 -8.9848 -2.8285 5.1055 H 1 ARG 0.2615
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+ 42 H21 -6.8277 -3.8165 8.4460 H 1 ARG 0.2615
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+ 43 H22 -7.3880 -2.1393 8.2094 H 1 ARG 0.2615
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+ 63 H30 -9.8895 1.6113 3.6277 H 1 TYR 0.0525
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+ 65 H32 -9.0332 -5.2289 0.3998 H 1 TYR 0.1885
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+ 74 CE1 -8.4150 -8.7320 3.4100 C.ar 1 TYR -0.0398
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+ 75 CE2 -6.8920 -10.1280 2.2120 C.ar 1 TYR -0.0398
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+ 89 C -6.8940 -7.9190 -4.6060 C.2 1 GLU 0.2041
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+ 97 H43 -3.8944 -7.5062 -2.9477 H 1 GLU 0.0338
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+ 101 H47 -5.6229 -10.0839 -5.7787 H 1 GLU 0.2539
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+ 109 H49 -8.8611 -8.4658 -6.1308 H 1 SER 0.0823
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+ 138 H64 -11.6282 1.0778 -2.1688 H 1 LEU 0.0232
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+ 139 H65 -11.7845 1.9298 -3.7424 H 1 LEU 0.0232
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+ 140 H66 -8.4389 -0.7198 -3.1983 H 1 LEU 0.0232
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+ 141 H67 -9.5423 -0.4425 -1.8082 H 1 LEU 0.0232
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+ 142 H68 -8.4540 0.8727 -2.3675 H 1 LEU 0.0232
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+ 143 H69 -13.8324 -2.3756 -3.5286 H 1 GLU 0.1883
156
+ 144 N -13.8030 -1.7550 -2.7450 N.am 1 GLU -0.2636
157
+ 145 CA -15.0370 -1.4150 -2.0510 C.3 1 GLU 0.1333
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+ 146 C -15.2170 -2.3080 -0.8220 C.2 1 GLU 0.2065
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+ 147 O -14.8600 -3.4830 -0.8450 O.2 1 GLU -0.3942
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+ 148 CB -16.2410 -1.5260 -2.9900 C.3 1 GLU 0.0058
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+ 149 CG -15.9400 -0.8790 -4.3440 C.3 1 GLU 0.0527
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+ 150 CD -15.5920 0.6010 -4.1780 C.2 1 GLU 0.2314
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+ 152 O2 -16.6346 1.4142 -4.0344 O.3 1 GLU -0.2927
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+ 153 H70 -14.9643 -0.3716 -1.7105 H 1 GLU 0.0801
166
+ 154 H71 -17.1027 -1.0183 -2.5321 H 1 GLU 0.0338
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+ 155 H72 -16.4807 -2.5884 -3.1441 H 1 GLU 0.0338
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+ 156 H73 -16.8248 -0.9702 -4.9911 H 1 GLU 0.0520
169
+ 157 H74 -15.0898 -1.3985 -4.8100 H 1 GLU 0.0520
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+ 158 H75 -16.5718 1.8634 -3.1996 H 1 GLU 0.2539
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+ 159 H76 -15.1276 -3.0165 1.7500 H 1 PRO 0.0802
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+ 160 N -15.7820 -1.6950 0.2530 N.am 1 PRO -0.2498
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+ 161 CA -16.0150 -2.4200 1.4920 C.3 1 PRO 0.1338
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+ 162 C -17.2080 -3.3670 1.3560 C.2 1 PRO 0.2042
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+ 164 CB -16.2250 -1.3440 2.5420 C.3 1 PRO -0.0104
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+ 165 CG -16.5680 -0.0760 1.7810 C.3 1 PRO -0.0281
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+ 166 CD -16.2170 -0.3040 0.3160 C.3 1 PRO 0.0369
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+ 167 H77 -15.3067 -1.1998 3.1302 H 1 PRO 0.0313
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+ 168 H78 -17.0508 -1.6216 3.2135 H 1 PRO 0.0313
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+ 169 H79 -17.6419 0.1407 1.8794 H 1 PRO 0.0287
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+ 170 H80 -15.9856 0.7683 2.1785 H 1 PRO 0.0287
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+ 171 H81 -17.0974 -0.1433 -0.3236 H 1 PRO 0.0524
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187
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+ 191 H87 -21.4143 -6.1968 -1.5713 H 1 TRP 0.0795
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+ 192 H88 -23.7552 -6.2200 -0.4257 H 1 TRP 0.2216
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+ 193 H89 -20.8760 -1.8687 1.0351 H 1 TRP 0.0540
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+ 194 H90 -25.1469 -4.5383 1.3874 H 1 TRP 0.0541
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+ 195 H91 -22.7665 -1.1373 2.4749 H 1 TRP 0.0510
208
+ 196 H92 -24.8567 -2.3846 2.6608 H 1 TRP 0.0530
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+ 197 H93 -16.6992 -4.6626 -1.8268 H 1 TYR 0.1885
210
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211
+ 199 CA -16.4080 -6.6550 -2.5250 C.3 1 TYR 0.1392
212
+ 200 C -15.1410 -7.1710 -1.8420 C.2 1 TYR 0.2082
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215
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220
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221
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222
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+ 211 H95 -15.2619 -6.6435 -4.3441 H 1 TYR 0.0453
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225
+ 213 H97 -18.6714 -6.3805 -3.3732 H 1 TYR 0.0530
226
+ 214 H98 -15.9526 -5.3150 -6.4872 H 1 TYR 0.0530
227
+ 215 H99 -20.6110 -6.1296 -4.9912 H 1 TYR 0.0525
228
+ 216 H100 -17.9050 -5.0529 -8.0872 H 1 TYR 0.0525
229
+ 217 H101 -21.1835 -5.6408 -7.0081 H 1 TYR 0.2458
230
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231
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232
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233
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+ 228 H105 -13.7840 -3.7480 0.5293 H 1 PRO 0.0287
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+ 229 H106 -13.1338 -3.3700 -1.1020 H 1 PRO 0.0287
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+ 230 H107 -15.6331 -4.6549 -0.4552 H 1 PRO 0.0524
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+ 231 H108 -14.9306 -4.3791 -2.0853 H 1 PRO 0.0524
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+ 232 H109 -15.0817 -6.1022 1.1011 H 1 ASP 0.1886
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+ 233 N -14.5490 -6.8600 1.4780 N.am 1 ASP -0.2609
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+ M END
499
+ $$$$
1jbd/1jbd_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,552 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C ILE A 1 2.129 12.731 -4.487 1.00 93.32 C
2
+ ATOM 2 CA ILE A 1 3.409 13.086 -5.239 1.00 92.94 C
3
+ ATOM 3 CB ILE A 1 4.400 11.900 -5.199 1.00 90.74 C
4
+ ATOM 4 CD1 ILE A 1 4.985 9.713 -6.398 1.00 76.63 C
5
+ ATOM 5 CG1 ILE A 1 3.934 10.784 -6.140 1.00 81.10 C
6
+ ATOM 6 CG2 ILE A 1 4.561 11.380 -3.768 1.00 80.67 C
7
+ ATOM 7 N ILE A 1 3.998 14.293 -4.669 1.00 91.83 N
8
+ ATOM 8 O ILE A 1 1.959 13.108 -3.325 1.00 92.30 O
9
+ ATOM 9 C VAL A 2 -0.128 10.181 -4.494 1.00 94.17 C
10
+ ATOM 10 CA VAL A 2 -0.096 11.706 -4.559 1.00 94.21 C
11
+ ATOM 11 CB VAL A 2 -1.296 12.229 -5.381 1.00 92.90 C
12
+ ATOM 12 CG1 VAL A 2 -2.615 11.752 -4.774 1.00 84.14 C
13
+ ATOM 13 CG2 VAL A 2 -1.263 13.755 -5.461 1.00 84.10 C
14
+ ATOM 14 N VAL A 2 1.174 12.150 -5.123 1.00 94.01 N
15
+ ATOM 15 O VAL A 2 0.131 9.505 -5.492 1.00 93.53 O
16
+ ATOM 16 C CYS A 3 -1.825 7.767 -2.500 1.00 92.71 C
17
+ ATOM 17 CA CYS A 3 -0.487 8.199 -3.087 1.00 93.67 C
18
+ ATOM 18 CB CYS A 3 0.650 7.754 -2.167 1.00 92.69 C
19
+ ATOM 19 N CYS A 3 -0.448 9.643 -3.288 1.00 93.30 N
20
+ ATOM 20 O CYS A 3 -2.483 8.541 -1.803 1.00 91.18 O
21
+ ATOM 21 SG CYS A 3 2.293 8.196 -2.776 1.00 91.44 S
22
+ ATOM 22 C HIS A 4 -2.817 5.577 -0.594 1.00 91.63 C
23
+ ATOM 23 CA HIS A 4 -3.279 5.918 -2.007 1.00 92.01 C
24
+ ATOM 24 CB HIS A 4 -3.805 4.662 -2.705 1.00 90.43 C
25
+ ATOM 25 CD2 HIS A 4 -4.156 4.761 -5.274 1.00 78.88 C
26
+ ATOM 26 CE1 HIS A 4 -6.171 5.624 -5.279 1.00 81.23 C
27
+ ATOM 27 CG HIS A 4 -4.527 4.945 -3.985 1.00 84.96 C
28
+ ATOM 28 N HIS A 4 -2.200 6.519 -2.783 1.00 91.61 N
29
+ ATOM 29 ND1 HIS A 4 -5.793 5.487 -4.020 1.00 74.49 N
30
+ ATOM 30 NE2 HIS A 4 -5.196 5.192 -6.060 1.00 80.12 N
31
+ ATOM 31 O HIS A 4 -1.655 5.224 -0.384 1.00 90.59 O
32
+ ATOM 32 C THR A 5 -4.501 4.653 2.439 1.00 91.69 C
33
+ ATOM 33 CA THR A 5 -3.374 5.382 1.713 1.00 92.11 C
34
+ ATOM 34 CB THR A 5 -3.028 6.679 2.467 1.00 90.69 C
35
+ ATOM 35 CG2 THR A 5 -4.194 7.663 2.432 1.00 78.92 C
36
+ ATOM 36 N THR A 5 -3.745 5.657 0.329 1.00 92.21 N
37
+ ATOM 37 O THR A 5 -5.677 4.845 2.124 1.00 90.44 O
38
+ ATOM 38 OG1 THR A 5 -2.724 6.366 3.832 1.00 80.31 O
39
+ ATOM 39 C THR A 6 -5.100 3.860 5.632 1.00 89.31 C
40
+ ATOM 40 CA THR A 6 -5.076 3.158 4.277 1.00 90.18 C
41
+ ATOM 41 CB THR A 6 -4.694 1.678 4.471 1.00 88.64 C
42
+ ATOM 42 CG2 THR A 6 -4.886 0.887 3.181 1.00 79.36 C
43
+ ATOM 43 N THR A 6 -4.156 3.827 3.365 1.00 90.50 N
44
+ ATOM 44 O THR A 6 -5.728 3.376 6.577 1.00 86.92 O
45
+ ATOM 45 OG1 THR A 6 -3.320 1.594 4.868 1.00 81.78 O
46
+ ATOM 46 C ALA A 7 -5.695 6.337 7.317 1.00 84.49 C
47
+ ATOM 47 CA ALA A 7 -4.346 5.679 7.041 1.00 85.44 C
48
+ ATOM 48 CB ALA A 7 -3.235 6.727 7.053 1.00 83.12 C
49
+ ATOM 49 N ALA A 7 -4.359 4.964 5.768 1.00 85.71 N
50
+ ATOM 50 O ALA A 7 -6.002 6.685 8.459 1.00 81.89 O
51
+ ATOM 51 C THR A 8 -8.759 6.005 5.833 1.00 81.17 C
52
+ ATOM 52 CA THR A 8 -7.732 7.024 6.321 1.00 81.77 C
53
+ ATOM 53 CB THR A 8 -7.867 8.322 5.504 1.00 79.23 C
54
+ ATOM 54 CG2 THR A 8 -6.848 9.364 5.956 1.00 72.00 C
55
+ ATOM 55 N THR A 8 -6.382 6.480 6.233 1.00 82.33 N
56
+ ATOM 56 O THR A 8 -8.405 5.031 5.165 1.00 79.16 O
57
+ ATOM 57 OG1 THR A 8 -7.654 8.032 4.117 1.00 73.37 O
58
+ ATOM 58 C SER A 9 -12.166 6.210 5.338 1.00 82.09 C
59
+ ATOM 59 CA SER A 9 -11.063 5.287 5.844 1.00 81.83 C
60
+ ATOM 60 CB SER A 9 -11.610 4.386 6.951 1.00 76.57 C
61
+ ATOM 61 N SER A 9 -9.914 6.048 6.322 1.00 81.55 N
62
+ ATOM 62 O SER A 9 -12.551 7.160 6.023 1.00 79.19 O
63
+ ATOM 63 OG SER A 9 -12.703 3.617 6.481 1.00 66.88 O
64
+ ATOM 64 C PRO A 10 -10.710 5.110 2.619 1.00 83.63 C
65
+ ATOM 65 CA PRO A 10 -12.075 4.837 3.247 1.00 83.67 C
66
+ ATOM 66 CB PRO A 10 -13.181 4.895 2.190 1.00 81.04 C
67
+ ATOM 67 CD PRO A 10 -13.457 6.911 3.521 1.00 74.94 C
68
+ ATOM 68 CG PRO A 10 -13.590 6.332 2.142 1.00 77.07 C
69
+ ATOM 69 N PRO A 10 -12.473 5.868 4.207 1.00 82.75 N
70
+ ATOM 70 O PRO A 10 -10.111 6.160 2.867 1.00 81.45 O
71
+ ATOM 71 C ILE A 11 -8.996 5.586 0.379 1.00 86.28 C
72
+ ATOM 72 CA ILE A 11 -8.878 4.297 1.190 1.00 86.24 C
73
+ ATOM 73 CB ILE A 11 -8.557 3.106 0.259 1.00 84.63 C
74
+ ATOM 74 CD1 ILE A 11 -8.307 0.555 0.271 1.00 76.33 C
75
+ ATOM 75 CG1 ILE A 11 -8.283 1.843 1.084 1.00 79.58 C
76
+ ATOM 76 CG2 ILE A 11 -7.370 3.435 -0.650 1.00 79.20 C
77
+ ATOM 77 N ILE A 11 -10.109 4.071 1.940 1.00 85.76 N
78
+ ATOM 78 O ILE A 11 -9.995 5.804 -0.309 1.00 84.63 O
79
+ ATOM 79 C SER A 12 -6.748 8.068 -0.784 1.00 88.54 C
80
+ ATOM 80 CA SER A 12 -8.106 7.710 -0.190 1.00 87.62 C
81
+ ATOM 81 CB SER A 12 -8.543 8.795 0.796 1.00 85.76 C
82
+ ATOM 82 N SER A 12 -8.072 6.407 0.464 1.00 87.41 N
83
+ ATOM 83 O SER A 12 -5.733 7.460 -0.434 1.00 88.04 O
84
+ ATOM 84 OG SER A 12 -7.643 8.872 1.888 1.00 78.10 O
85
+ ATOM 85 C ALA A 13 -5.155 10.734 -1.493 1.00 90.12 C
86
+ ATOM 86 CA ALA A 13 -5.587 9.487 -2.258 1.00 89.95 C
87
+ ATOM 87 CB ALA A 13 -5.768 9.813 -3.739 1.00 88.09 C
88
+ ATOM 88 N ALA A 13 -6.819 8.933 -1.705 1.00 89.50 N
89
+ ATOM 89 O ALA A 13 -5.969 11.622 -1.228 1.00 89.08 O
90
+ ATOM 90 C VAL A 14 -2.205 12.483 -0.986 1.00 93.54 C
91
+ ATOM 91 CA VAL A 14 -3.493 11.947 -0.365 1.00 92.76 C
92
+ ATOM 92 CB VAL A 14 -3.253 11.562 1.112 1.00 91.25 C
93
+ ATOM 93 CG1 VAL A 14 -4.556 11.113 1.771 1.00 80.00 C
94
+ ATOM 94 CG2 VAL A 14 -2.194 10.465 1.212 1.00 79.43 C
95
+ ATOM 95 N VAL A 14 -3.981 10.812 -1.142 1.00 92.54 N
96
+ ATOM 96 O VAL A 14 -1.409 11.719 -1.536 1.00 93.24 O
97
+ ATOM 97 C THR A 15 0.333 14.098 -0.185 1.00 94.92 C
98
+ ATOM 98 CA THR A 15 -0.713 14.429 -1.245 1.00 94.88 C
99
+ ATOM 99 CB THR A 15 -0.821 15.957 -1.404 1.00 93.86 C
100
+ ATOM 100 CG2 THR A 15 0.522 16.566 -1.791 1.00 88.35 C
101
+ ATOM 101 N THR A 15 -2.003 13.840 -0.900 1.00 94.68 N
102
+ ATOM 102 O THR A 15 0.137 14.381 0.999 1.00 94.34 O
103
+ ATOM 103 OG1 THR A 15 -1.782 16.259 -2.422 1.00 89.42 O
104
+ ATOM 104 C CYS A 16 3.083 14.249 1.037 1.00 94.40 C
105
+ ATOM 105 CA CYS A 16 2.421 13.053 0.361 1.00 94.96 C
106
+ ATOM 106 CB CYS A 16 3.474 12.221 -0.369 1.00 94.08 C
107
+ ATOM 107 N CYS A 16 1.379 13.487 -0.563 1.00 94.63 N
108
+ ATOM 108 O CYS A 16 3.280 15.290 0.409 1.00 93.42 O
109
+ ATOM 109 SG CYS A 16 2.838 10.670 -1.041 1.00 94.71 S
110
+ ATOM 110 C PRO A 17 5.509 15.478 2.311 1.00 94.23 C
111
+ ATOM 111 CA PRO A 17 4.151 15.232 2.966 1.00 93.99 C
112
+ ATOM 112 CB PRO A 17 4.321 14.699 4.391 1.00 92.84 C
113
+ ATOM 113 CD PRO A 17 3.005 13.051 3.180 1.00 87.78 C
114
+ ATOM 114 CG PRO A 17 3.270 13.646 4.532 1.00 88.82 C
115
+ ATOM 115 N PRO A 17 3.385 14.176 2.300 1.00 93.98 N
116
+ ATOM 116 O PRO A 17 6.040 14.596 1.632 1.00 93.72 O
117
+ ATOM 117 C PRO A 18 8.407 15.919 2.417 1.00 92.75 C
118
+ ATOM 118 CA PRO A 18 7.351 16.953 2.034 1.00 93.11 C
119
+ ATOM 119 CB PRO A 18 7.686 18.323 2.628 1.00 91.52 C
120
+ ATOM 120 CD PRO A 18 5.410 17.808 3.313 1.00 85.29 C
121
+ ATOM 121 CG PRO A 18 6.362 18.920 2.982 1.00 87.15 C
122
+ ATOM 122 N PRO A 18 6.034 16.652 2.600 1.00 93.28 N
123
+ ATOM 123 O PRO A 18 8.453 15.477 3.568 1.00 91.12 O
124
+ ATOM 124 C GLY A 19 9.851 13.065 1.411 1.00 92.82 C
125
+ ATOM 125 CA GLY A 19 10.250 14.496 1.715 1.00 92.97 C
126
+ ATOM 126 N GLY A 19 9.184 15.453 1.465 1.00 93.34 N
127
+ ATOM 127 O GLY A 19 10.706 12.182 1.324 1.00 91.33 O
128
+ ATOM 128 C GLU A 20 7.644 11.481 -0.445 1.00 94.23 C
129
+ ATOM 129 CA GLU A 20 8.055 11.529 1.024 1.00 95.06 C
130
+ ATOM 130 CB GLU A 20 6.878 11.118 1.913 1.00 93.92 C
131
+ ATOM 131 CD GLU A 20 6.103 10.416 4.228 1.00 85.99 C
132
+ ATOM 132 CG GLU A 20 7.243 10.959 3.382 1.00 89.66 C
133
+ ATOM 133 N GLU A 20 8.538 12.856 1.394 1.00 95.15 N
134
+ ATOM 134 O GLU A 20 6.529 11.873 -0.796 1.00 92.19 O
135
+ ATOM 135 OE1 GLU A 20 5.140 9.853 3.659 1.00 86.15 O
136
+ ATOM 136 OE2 GLU A 20 6.172 10.555 5.470 1.00 87.59 O
137
+ ATOM 137 C ASN A 21 7.977 9.583 -3.300 1.00 95.00 C
138
+ ATOM 138 CA ASN A 21 8.326 10.960 -2.740 1.00 95.03 C
139
+ ATOM 139 CB ASN A 21 9.571 11.515 -3.434 1.00 92.99 C
140
+ ATOM 140 CG ASN A 21 9.881 12.941 -3.023 1.00 83.35 C
141
+ ATOM 141 N ASN A 21 8.520 10.917 -1.295 1.00 94.97 N
142
+ ATOM 142 ND2 ASN A 21 11.149 13.213 -2.738 1.00 73.93 N
143
+ ATOM 143 O ASN A 21 8.075 9.356 -4.507 1.00 93.78 O
144
+ ATOM 144 OD1 ASN A 21 8.989 13.790 -2.960 1.00 72.75 O
145
+ ATOM 145 C LEU A 22 5.945 6.902 -2.377 1.00 95.33 C
146
+ ATOM 146 CA LEU A 22 7.327 7.305 -2.884 1.00 95.33 C
147
+ ATOM 147 CB LEU A 22 8.376 6.309 -2.385 1.00 94.54 C
148
+ ATOM 148 CD1 LEU A 22 10.773 5.627 -2.115 1.00 85.18 C
149
+ ATOM 149 CD2 LEU A 22 9.908 6.292 -4.374 1.00 84.54 C
150
+ ATOM 150 CG LEU A 22 9.809 6.533 -2.871 1.00 90.99 C
151
+ ATOM 151 N LEU A 22 7.662 8.659 -2.456 1.00 95.27 N
152
+ ATOM 152 O LEU A 22 5.545 7.288 -1.277 1.00 94.88 O
153
+ ATOM 153 C CYS A 23 4.440 4.058 -2.534 1.00 94.33 C
154
+ ATOM 154 CA CYS A 23 4.053 5.502 -2.831 1.00 94.81 C
155
+ ATOM 155 CB CYS A 23 2.972 5.540 -3.910 1.00 93.80 C
156
+ ATOM 156 N CYS A 23 5.216 6.279 -3.244 1.00 94.60 N
157
+ ATOM 157 O CYS A 23 5.242 3.464 -3.258 1.00 93.44 O
158
+ ATOM 158 SG CYS A 23 2.464 7.210 -4.374 1.00 87.21 S
159
+ ATOM 159 C TYR A 24 2.900 1.276 -1.031 1.00 94.01 C
160
+ ATOM 160 CA TYR A 24 4.180 2.080 -1.222 1.00 94.27 C
161
+ ATOM 161 CB TYR A 24 5.092 1.908 -0.004 1.00 93.91 C
162
+ ATOM 162 CD1 TYR A 24 4.295 3.392 1.878 1.00 92.11 C
163
+ ATOM 163 CD2 TYR A 24 3.822 1.053 2.001 1.00 91.74 C
164
+ ATOM 164 CE1 TYR A 24 3.650 3.594 3.094 1.00 91.00 C
165
+ ATOM 165 CE2 TYR A 24 3.175 1.243 3.218 1.00 90.92 C
166
+ ATOM 166 CG TYR A 24 4.390 2.121 1.314 1.00 93.30 C
167
+ ATOM 167 CZ TYR A 24 3.094 2.515 3.755 1.00 90.17 C
168
+ ATOM 168 N TYR A 24 3.883 3.490 -1.444 1.00 94.25 N
169
+ ATOM 169 O TYR A 24 1.872 1.822 -0.627 1.00 93.36 O
170
+ ATOM 170 OH TYR A 24 2.455 2.709 4.959 1.00 88.21 O
171
+ ATOM 171 C ARG A 25 2.714 -2.173 -0.369 1.00 92.64 C
172
+ ATOM 172 CA ARG A 25 2.056 -0.992 -1.074 1.00 92.75 C
173
+ ATOM 173 CB ARG A 25 1.356 -1.465 -2.349 1.00 91.60 C
174
+ ATOM 174 CD ARG A 25 -0.319 -3.013 -3.418 1.00 84.72 C
175
+ ATOM 175 CG ARG A 25 0.298 -2.532 -2.113 1.00 86.86 C
176
+ ATOM 176 CZ ARG A 25 0.460 -4.211 -5.437 1.00 76.75 C
177
+ ATOM 177 N ARG A 25 3.034 0.047 -1.380 1.00 92.90 N
178
+ ATOM 178 NE ARG A 25 0.586 -3.893 -4.150 1.00 79.62 N
179
+ ATOM 179 NH1 ARG A 25 -0.541 -3.722 -6.160 1.00 64.10 N
180
+ ATOM 180 NH2 ARG A 25 1.342 -5.021 -6.004 1.00 63.76 N
181
+ ATOM 181 O ARG A 25 3.675 -2.751 -0.881 1.00 91.83 O
182
+ ATOM 182 C LYS A 26 1.522 -4.563 1.779 1.00 92.22 C
183
+ ATOM 183 CA LYS A 26 2.657 -3.562 1.575 1.00 92.38 C
184
+ ATOM 184 CB LYS A 26 3.182 -3.083 2.929 1.00 90.69 C
185
+ ATOM 185 CD LYS A 26 4.630 -3.543 4.935 1.00 78.20 C
186
+ ATOM 186 CE LYS A 26 5.290 -4.622 5.785 1.00 70.50 C
187
+ ATOM 187 CG LYS A 26 3.983 -4.131 3.688 1.00 81.99 C
188
+ ATOM 188 N LYS A 26 2.219 -2.429 0.764 1.00 92.71 N
189
+ ATOM 189 NZ LYS A 26 5.815 -4.071 7.069 1.00 63.35 N
190
+ ATOM 190 O LYS A 26 0.420 -4.185 2.183 1.00 91.20 O
191
+ ATOM 191 C MET A 27 1.359 -8.105 2.315 1.00 90.40 C
192
+ ATOM 192 CA MET A 27 0.816 -6.896 1.561 1.00 90.52 C
193
+ ATOM 193 CB MET A 27 0.332 -7.319 0.174 1.00 89.23 C
194
+ ATOM 194 CE MET A 27 0.594 -7.537 -2.930 1.00 75.59 C
195
+ ATOM 195 CG MET A 27 -0.272 -6.184 -0.637 1.00 84.65 C
196
+ ATOM 196 N MET A 27 1.828 -5.850 1.456 1.00 90.61 N
197
+ ATOM 197 O MET A 27 2.516 -8.487 2.133 1.00 89.44 O
198
+ ATOM 198 SD MET A 27 -0.899 -6.741 -2.270 1.00 83.36 S
199
+ ATOM 199 C TRP A 28 -0.301 -10.690 4.193 1.00 89.82 C
200
+ ATOM 200 CA TRP A 28 0.925 -9.863 3.821 1.00 90.14 C
201
+ ATOM 201 CB TRP A 28 1.724 -9.516 5.081 1.00 89.15 C
202
+ ATOM 202 CD1 TRP A 28 0.297 -9.368 7.209 1.00 81.89 C
203
+ ATOM 203 CD2 TRP A 28 0.661 -7.401 6.203 1.00 82.85 C
204
+ ATOM 204 CE2 TRP A 28 -0.132 -7.181 7.351 1.00 84.21 C
205
+ ATOM 205 CE3 TRP A 28 1.021 -6.306 5.406 1.00 85.20 C
206
+ ATOM 206 CG TRP A 28 0.923 -8.806 6.133 1.00 85.97 C
207
+ ATOM 207 CH2 TRP A 28 -0.205 -4.854 6.925 1.00 81.64 C
208
+ ATOM 208 CZ2 TRP A 28 -0.571 -5.909 7.722 1.00 82.96 C
209
+ ATOM 209 CZ3 TRP A 28 0.582 -5.040 5.777 1.00 82.88 C
210
+ ATOM 210 N TRP A 28 0.540 -8.649 3.108 1.00 90.00 N
211
+ ATOM 211 NE1 TRP A 28 -0.339 -8.395 7.946 1.00 84.63 N
212
+ ATOM 212 O TRP A 28 -1.433 -10.211 4.094 1.00 88.56 O
213
+ ATOM 213 C CYS A 29 -1.170 -12.935 6.486 1.00 88.44 C
214
+ ATOM 214 CA CYS A 29 -1.155 -12.795 4.969 1.00 88.77 C
215
+ ATOM 215 CB CYS A 29 -1.003 -14.171 4.322 1.00 86.70 C
216
+ ATOM 216 N CYS A 29 -0.084 -11.905 4.537 1.00 89.17 N
217
+ ATOM 217 O CYS A 29 -0.133 -13.191 7.100 1.00 86.67 O
218
+ ATOM 218 SG CYS A 29 -1.695 -14.273 2.657 1.00 78.34 S
219
+ ATOM 219 C ASP A 30 -3.390 -14.161 8.647 1.00 86.57 C
220
+ ATOM 220 CA ASP A 30 -2.457 -12.967 8.450 1.00 86.44 C
221
+ ATOM 221 CB ASP A 30 -2.990 -11.753 9.215 1.00 85.22 C
222
+ ATOM 222 CG ASP A 30 -4.400 -11.365 8.806 1.00 82.92 C
223
+ ATOM 223 N ASP A 30 -2.302 -12.652 7.033 1.00 86.47 N
224
+ ATOM 224 O ASP A 30 -3.671 -14.899 7.702 1.00 85.11 O
225
+ ATOM 225 OD1 ASP A 30 -5.021 -12.088 7.997 1.00 81.94 O
226
+ ATOM 226 OD2 ASP A 30 -4.894 -10.326 9.294 1.00 81.29 O
227
+ ATOM 227 C ALA A 31 -5.971 -15.576 9.381 1.00 87.04 C
228
+ ATOM 228 CA ALA A 31 -4.675 -15.533 10.185 1.00 86.94 C
229
+ ATOM 229 CB ALA A 31 -4.978 -15.558 11.681 1.00 85.36 C
230
+ ATOM 230 N ALA A 31 -3.886 -14.352 9.846 1.00 86.74 N
231
+ ATOM 231 O ALA A 31 -6.583 -16.637 9.235 1.00 85.69 O
232
+ ATOM 232 C PHE A 32 -7.559 -14.347 6.553 1.00 85.46 C
233
+ ATOM 233 CA PHE A 32 -7.744 -14.451 8.062 1.00 86.37 C
234
+ ATOM 234 CB PHE A 32 -8.555 -13.257 8.575 1.00 84.13 C
235
+ ATOM 235 CD1 PHE A 32 -9.725 -14.163 10.610 1.00 76.69 C
236
+ ATOM 236 CD2 PHE A 32 -8.108 -12.425 10.905 1.00 77.56 C
237
+ ATOM 237 CE1 PHE A 32 -9.955 -14.189 11.983 1.00 77.75 C
238
+ ATOM 238 CE2 PHE A 32 -8.333 -12.446 12.280 1.00 78.53 C
239
+ ATOM 239 CG PHE A 32 -8.801 -13.283 10.059 1.00 80.89 C
240
+ ATOM 240 CZ PHE A 32 -9.258 -13.328 12.815 1.00 75.19 C
241
+ ATOM 241 N PHE A 32 -6.456 -14.526 8.739 1.00 86.04 N
242
+ ATOM 242 O PHE A 32 -8.489 -13.978 5.832 1.00 83.17 O
243
+ ATOM 243 C CYS A 33 -6.796 -15.242 3.905 1.00 85.00 C
244
+ ATOM 244 CA CYS A 33 -5.966 -14.328 4.798 1.00 86.42 C
245
+ ATOM 245 CB CYS A 33 -4.478 -14.571 4.550 1.00 83.19 C
246
+ ATOM 246 N CYS A 33 -6.290 -14.538 6.205 1.00 86.19 N
247
+ ATOM 247 O CYS A 33 -7.175 -14.858 2.798 1.00 82.22 O
248
+ ATOM 248 SG CYS A 33 -3.926 -14.084 2.900 1.00 71.34 S
249
+ ATOM 249 C SER A 34 -9.317 -16.889 3.305 1.00 85.00 C
250
+ ATOM 250 CA SER A 34 -7.909 -17.415 3.565 1.00 85.58 C
251
+ ATOM 251 CB SER A 34 -7.985 -18.795 4.219 1.00 83.39 C
252
+ ATOM 252 N SER A 34 -7.146 -16.494 4.399 1.00 85.76 N
253
+ ATOM 253 O SER A 34 -9.877 -17.105 2.228 1.00 83.16 O
254
+ ATOM 254 OG SER A 34 -8.533 -18.704 5.523 1.00 74.65 O
255
+ ATOM 255 C SER A 35 -11.275 -14.268 3.473 1.00 83.92 C
256
+ ATOM 256 CA SER A 35 -11.211 -15.697 4.001 1.00 85.34 C
257
+ ATOM 257 CB SER A 35 -11.919 -15.781 5.354 1.00 83.32 C
258
+ ATOM 258 N SER A 35 -9.830 -16.156 4.116 1.00 85.75 N
259
+ ATOM 259 O SER A 35 -12.153 -13.935 2.673 1.00 82.03 O
260
+ ATOM 260 OG SER A 35 -11.253 -14.989 6.321 1.00 76.82 O
261
+ ATOM 261 C ARG A 36 -9.464 -11.476 2.577 1.00 83.04 C
262
+ ATOM 262 CA ARG A 36 -10.527 -11.963 3.556 1.00 83.77 C
263
+ ATOM 263 CB ARG A 36 -10.428 -11.180 4.868 1.00 81.16 C
264
+ ATOM 264 CD ARG A 36 -11.484 -10.566 7.071 1.00 70.61 C
265
+ ATOM 265 CG ARG A 36 -11.583 -11.434 5.825 1.00 73.76 C
266
+ ATOM 266 CZ ARG A 36 -12.684 -10.295 9.216 1.00 62.53 C
267
+ ATOM 267 N ARG A 36 -10.398 -13.395 3.802 1.00 84.41 N
268
+ ATOM 268 NE ARG A 36 -12.563 -10.847 8.012 1.00 61.98 N
269
+ ATOM 269 NH1 ARG A 36 -11.789 -9.414 9.650 1.00 49.58 N
270
+ ATOM 270 NH2 ARG A 36 -13.706 -10.623 9.992 1.00 44.80 N
271
+ ATOM 271 O ARG A 36 -9.508 -10.332 2.123 1.00 80.60 O
272
+ ATOM 272 C GLY A 37 -6.263 -11.304 2.209 1.00 85.50 C
273
+ ATOM 273 CA GLY A 37 -7.382 -11.945 1.412 1.00 85.10 C
274
+ ATOM 274 N GLY A 37 -8.498 -12.378 2.238 1.00 85.02 N
275
+ ATOM 275 O GLY A 37 -6.334 -11.225 3.437 1.00 84.40 O
276
+ ATOM 276 C LYS A 38 -4.395 -8.984 2.800 1.00 87.02 C
277
+ ATOM 277 CA LYS A 38 -4.078 -10.321 2.137 1.00 86.74 C
278
+ ATOM 278 CB LYS A 38 -2.952 -10.146 1.118 1.00 85.68 C
279
+ ATOM 279 CD LYS A 38 -1.216 -11.218 -0.357 1.00 82.24 C
280
+ ATOM 280 CE LYS A 38 -0.645 -12.527 -0.883 1.00 77.50 C
281
+ ATOM 281 CG LYS A 38 -2.376 -11.456 0.600 1.00 83.48 C
282
+ ATOM 282 N LYS A 38 -5.263 -10.887 1.500 1.00 86.55 N
283
+ ATOM 283 NZ LYS A 38 0.514 -12.299 -1.798 1.00 74.15 N
284
+ ATOM 284 O LYS A 38 -5.283 -8.257 2.350 1.00 86.28 O
285
+ ATOM 285 C VAL A 39 -3.052 -6.467 3.543 1.00 88.90 C
286
+ ATOM 286 CA VAL A 39 -3.828 -7.397 4.471 1.00 88.51 C
287
+ ATOM 287 CB VAL A 39 -3.196 -7.392 5.881 1.00 87.45 C
288
+ ATOM 288 CG1 VAL A 39 -3.174 -5.977 6.458 1.00 83.04 C
289
+ ATOM 289 CG2 VAL A 39 -3.956 -8.339 6.809 1.00 82.49 C
290
+ ATOM 290 N VAL A 39 -3.865 -8.742 3.905 1.00 88.45 N
291
+ ATOM 291 O VAL A 39 -2.012 -6.847 3.001 1.00 88.30 O
292
+ ATOM 292 C VAL A 40 -2.702 -3.068 3.163 1.00 89.73 C
293
+ ATOM 293 CA VAL A 40 -2.942 -4.375 2.413 1.00 89.49 C
294
+ ATOM 294 CB VAL A 40 -3.807 -4.119 1.159 1.00 88.52 C
295
+ ATOM 295 CG1 VAL A 40 -3.132 -3.108 0.235 1.00 85.02 C
296
+ ATOM 296 CG2 VAL A 40 -4.074 -5.430 0.419 1.00 84.87 C
297
+ ATOM 297 N VAL A 40 -3.563 -5.349 3.304 1.00 89.41 N
298
+ ATOM 298 O VAL A 40 -3.619 -2.524 3.786 1.00 88.98 O
299
+ ATOM 299 C GLU A 41 -0.614 -0.392 2.600 1.00 92.18 C
300
+ ATOM 300 CA GLU A 41 -1.164 -1.292 3.702 1.00 91.56 C
301
+ ATOM 301 CB GLU A 41 -0.128 -1.450 4.819 1.00 90.28 C
302
+ ATOM 302 CD GLU A 41 1.389 -0.274 6.482 1.00 80.75 C
303
+ ATOM 303 CG GLU A 41 0.205 -0.150 5.535 1.00 84.19 C
304
+ ATOM 304 N GLU A 41 -1.553 -2.597 3.175 1.00 91.40 N
305
+ ATOM 305 O GLU A 41 0.308 -0.779 1.878 1.00 91.83 O
306
+ ATOM 306 OE1 GLU A 41 1.541 -1.335 7.129 1.00 77.47 O
307
+ ATOM 307 OE2 GLU A 41 2.171 0.698 6.577 1.00 74.10 O
308
+ ATOM 308 C LEU A 42 -0.409 3.096 2.125 1.00 92.61 C
309
+ ATOM 309 CA LEU A 42 -0.853 1.791 1.470 1.00 92.56 C
310
+ ATOM 310 CB LEU A 42 -2.025 2.056 0.523 1.00 91.71 C
311
+ ATOM 311 CD1 LEU A 42 -3.931 1.214 -0.872 1.00 85.82 C
312
+ ATOM 312 CD2 LEU A 42 -1.655 0.187 -1.112 1.00 86.33 C
313
+ ATOM 313 CG LEU A 42 -2.646 0.829 -0.148 1.00 89.42 C
314
+ ATOM 314 N LEU A 42 -1.224 0.804 2.477 1.00 92.08 N
315
+ ATOM 315 O LEU A 42 -0.892 3.450 3.202 1.00 92.04 O
316
+ ATOM 316 C GLY A 43 2.019 5.748 1.217 1.00 94.06 C
317
+ ATOM 317 CA GLY A 43 0.855 5.099 1.941 1.00 93.77 C
318
+ ATOM 318 N GLY A 43 0.499 3.797 1.400 1.00 93.52 N
319
+ ATOM 319 O GLY A 43 2.419 5.294 0.142 1.00 93.66 O
320
+ ATOM 320 C CYS A 44 4.856 7.222 2.121 1.00 94.31 C
321
+ ATOM 321 CA CYS A 44 3.608 7.614 1.340 1.00 94.85 C
322
+ ATOM 322 CB CYS A 44 3.350 9.113 1.492 1.00 93.84 C
323
+ ATOM 323 N CYS A 44 2.450 6.848 1.787 1.00 94.50 N
324
+ ATOM 324 O CYS A 44 4.771 6.866 3.298 1.00 93.40 O
325
+ ATOM 325 SG CYS A 44 1.935 9.708 0.540 1.00 92.89 S
326
+ ATOM 326 C ALA A 45 8.428 7.814 1.598 1.00 94.44 C
327
+ ATOM 327 CA ALA A 45 7.259 7.043 2.206 1.00 94.25 C
328
+ ATOM 328 CB ALA A 45 7.545 5.544 2.182 1.00 93.32 C
329
+ ATOM 329 N ALA A 45 6.014 7.336 1.499 1.00 94.15 N
330
+ ATOM 330 O ALA A 45 8.418 8.133 0.406 1.00 93.97 O
331
+ ATOM 331 C ALA A 46 11.612 7.647 1.389 1.00 93.80 C
332
+ ATOM 332 CA ALA A 46 10.687 8.711 1.973 1.00 94.15 C
333
+ ATOM 333 CB ALA A 46 11.385 9.450 3.113 1.00 92.94 C
334
+ ATOM 334 N ALA A 46 9.435 8.120 2.439 1.00 94.30 N
335
+ ATOM 335 O ALA A 46 12.309 7.896 0.402 1.00 92.68 O
336
+ ATOM 336 C THR A 47 11.411 4.095 1.487 1.00 93.14 C
337
+ ATOM 337 CA THR A 47 12.335 5.309 1.493 1.00 93.30 C
338
+ ATOM 338 CB THR A 47 13.553 5.027 2.393 1.00 91.66 C
339
+ ATOM 339 CG2 THR A 47 14.558 6.172 2.333 1.00 81.01 C
340
+ ATOM 340 N THR A 47 11.619 6.502 1.931 1.00 93.45 N
341
+ ATOM 341 O THR A 47 10.503 3.996 2.315 1.00 92.21 O
342
+ ATOM 342 OG1 THR A 47 13.112 4.864 3.746 1.00 82.50 O
343
+ ATOM 343 C CYS A 48 10.904 1.279 1.705 1.00 92.28 C
344
+ ATOM 344 CA CYS A 48 10.822 2.098 0.423 1.00 93.01 C
345
+ ATOM 345 CB CYS A 48 11.250 1.242 -0.769 1.00 91.25 C
346
+ ATOM 346 N CYS A 48 11.649 3.296 0.515 1.00 93.02 N
347
+ ATOM 347 O CYS A 48 11.998 0.969 2.179 1.00 90.57 O
348
+ ATOM 348 SG CYS A 48 10.011 0.030 -1.276 1.00 86.60 S
349
+ ATOM 349 C PRO A 49 10.488 -1.146 3.496 1.00 89.69 C
350
+ ATOM 350 CA PRO A 49 9.800 0.210 3.632 1.00 90.11 C
351
+ ATOM 351 CB PRO A 49 8.316 0.039 3.970 1.00 88.95 C
352
+ ATOM 352 CD PRO A 49 8.411 1.408 1.962 1.00 86.20 C
353
+ ATOM 353 CG PRO A 49 7.623 1.121 3.208 1.00 86.63 C
354
+ ATOM 354 N PRO A 49 9.774 0.961 2.375 1.00 90.38 N
355
+ ATOM 355 O PRO A 49 10.455 -1.754 2.424 1.00 88.20 O
356
+ ATOM 356 C SER A 50 10.830 -4.032 4.533 1.00 86.75 C
357
+ ATOM 357 CA SER A 50 11.849 -2.899 4.599 1.00 87.25 C
358
+ ATOM 358 CB SER A 50 12.704 -3.045 5.858 1.00 83.84 C
359
+ ATOM 359 N SER A 50 11.194 -1.596 4.574 1.00 88.07 N
360
+ ATOM 360 O SER A 50 9.724 -3.910 5.064 1.00 83.93 O
361
+ ATOM 361 OG SER A 50 11.919 -2.862 7.024 1.00 70.09 O
362
+ ATOM 362 C LYS A 51 10.704 -7.246 4.573 1.00 85.84 C
363
+ ATOM 363 CA LYS A 51 10.354 -6.116 3.610 1.00 84.78 C
364
+ ATOM 364 CB LYS A 51 10.515 -6.590 2.164 1.00 80.79 C
365
+ ATOM 365 CD LYS A 51 10.046 -8.354 0.431 1.00 70.25 C
366
+ ATOM 366 CE LYS A 51 9.438 -9.728 0.176 1.00 63.99 C
367
+ ATOM 367 CG LYS A 51 9.745 -7.862 1.841 1.00 72.91 C
368
+ ATOM 368 N LYS A 51 11.181 -4.938 3.858 1.00 84.87 N
369
+ ATOM 369 NZ LYS A 51 9.675 -10.186 -1.225 1.00 56.38 N
370
+ ATOM 370 O LYS A 51 11.876 -7.594 4.731 1.00 83.45 O
371
+ ATOM 371 C LYS A 52 9.619 -10.165 5.110 1.00 84.44 C
372
+ ATOM 372 CA LYS A 52 9.858 -8.982 6.044 1.00 83.79 C
373
+ ATOM 373 CB LYS A 52 8.889 -9.044 7.226 1.00 81.29 C
374
+ ATOM 374 CD LYS A 52 8.085 -8.040 9.389 1.00 72.24 C
375
+ ATOM 375 CE LYS A 52 8.235 -6.888 10.374 1.00 65.94 C
376
+ ATOM 376 CG LYS A 52 9.095 -7.942 8.255 1.00 74.60 C
377
+ ATOM 377 N LYS A 52 9.719 -7.714 5.333 1.00 84.16 N
378
+ ATOM 378 NZ LYS A 52 7.218 -6.956 11.466 1.00 59.21 N
379
+ ATOM 379 O LYS A 52 8.994 -10.016 4.058 1.00 82.49 O
380
+ ATOM 380 C PRO A 53 8.635 -12.806 4.105 1.00 83.58 C
381
+ ATOM 381 CA PRO A 53 10.081 -12.532 4.508 1.00 84.44 C
382
+ ATOM 382 CB PRO A 53 10.661 -13.709 5.298 1.00 81.60 C
383
+ ATOM 383 CD PRO A 53 11.145 -11.724 6.618 1.00 74.28 C
384
+ ATOM 384 CG PRO A 53 11.642 -13.090 6.241 1.00 76.67 C
385
+ ATOM 385 N PRO A 53 10.206 -11.407 5.438 1.00 84.76 N
386
+ ATOM 386 O PRO A 53 8.377 -13.265 2.989 1.00 80.35 O
387
+ ATOM 387 C TYR A 54 5.549 -11.739 3.952 1.00 85.57 C
388
+ ATOM 388 CA TYR A 54 6.311 -12.917 4.547 1.00 86.11 C
389
+ ATOM 389 CB TYR A 54 5.588 -13.430 5.795 1.00 82.92 C
390
+ ATOM 390 CD1 TYR A 54 6.785 -12.679 7.889 1.00 69.97 C
391
+ ATOM 391 CD2 TYR A 54 4.805 -11.512 7.235 1.00 70.90 C
392
+ ATOM 392 CE1 TYR A 54 6.918 -11.847 8.995 1.00 67.50 C
393
+ ATOM 393 CE2 TYR A 54 4.929 -10.675 8.339 1.00 67.55 C
394
+ ATOM 394 CG TYR A 54 5.728 -12.524 6.994 1.00 75.65 C
395
+ ATOM 395 CZ TYR A 54 5.986 -10.850 9.212 1.00 66.77 C
396
+ ATOM 396 N TYR A 54 7.684 -12.542 4.868 1.00 85.80 N
397
+ ATOM 397 O TYR A 54 4.328 -11.801 3.785 1.00 82.50 O
398
+ ATOM 398 OH TYR A 54 6.113 -10.023 10.306 1.00 49.41 O
399
+ ATOM 399 C GLU A 55 5.988 -9.196 1.722 1.00 89.30 C
400
+ ATOM 400 CA GLU A 55 5.594 -9.467 3.171 1.00 89.49 C
401
+ ATOM 401 CB GLU A 55 5.935 -8.255 4.044 1.00 87.87 C
402
+ ATOM 402 CD GLU A 55 5.801 -7.170 6.337 1.00 81.31 C
403
+ ATOM 403 CG GLU A 55 5.429 -8.367 5.475 1.00 83.32 C
404
+ ATOM 404 N GLU A 55 6.249 -10.667 3.682 1.00 89.49 N
405
+ ATOM 405 O GLU A 55 7.099 -9.524 1.304 1.00 87.81 O
406
+ ATOM 406 OE1 GLU A 55 6.720 -6.410 5.957 1.00 79.44 O
407
+ ATOM 407 OE2 GLU A 55 5.168 -6.992 7.401 1.00 79.11 O
408
+ ATOM 408 C GLU A 56 5.304 -6.615 -0.288 1.00 91.15 C
409
+ ATOM 409 CA GLU A 56 5.374 -8.139 -0.342 1.00 90.53 C
410
+ ATOM 410 CB GLU A 56 4.369 -8.676 -1.363 1.00 88.25 C
411
+ ATOM 411 CD GLU A 56 3.375 -10.717 -2.504 1.00 73.70 C
412
+ ATOM 412 CG GLU A 56 4.455 -10.180 -1.580 1.00 77.78 C
413
+ ATOM 413 N GLU A 56 5.132 -8.724 0.973 1.00 90.60 N
414
+ ATOM 414 O GLU A 56 4.288 -6.049 0.120 1.00 90.38 O
415
+ ATOM 415 OE1 GLU A 56 2.584 -9.910 -3.047 1.00 68.83 O
416
+ ATOM 416 OE2 GLU A 56 3.317 -11.953 -2.688 1.00 66.69 O
417
+ ATOM 417 C VAL A 57 6.808 -4.016 -2.103 1.00 91.85 C
418
+ ATOM 418 CA VAL A 57 6.464 -4.547 -0.713 1.00 92.08 C
419
+ ATOM 419 CB VAL A 57 7.497 -4.043 0.320 1.00 90.61 C
420
+ ATOM 420 CG1 VAL A 57 7.565 -2.517 0.315 1.00 83.08 C
421
+ ATOM 421 CG2 VAL A 57 7.152 -4.561 1.714 1.00 82.91 C
422
+ ATOM 422 N VAL A 57 6.403 -6.004 -0.742 1.00 91.84 N
423
+ ATOM 423 O VAL A 57 7.749 -4.493 -2.742 1.00 90.60 O
424
+ ATOM 424 C THR A 58 6.291 -0.922 -3.702 1.00 92.86 C
425
+ ATOM 425 CA THR A 58 6.277 -2.435 -3.897 1.00 92.25 C
426
+ ATOM 426 CB THR A 58 5.220 -2.811 -4.952 1.00 90.68 C
427
+ ATOM 427 CG2 THR A 58 5.568 -2.219 -6.313 1.00 78.27 C
428
+ ATOM 428 N THR A 58 6.028 -3.117 -2.631 1.00 92.14 N
429
+ ATOM 429 O THR A 58 5.460 -0.377 -2.974 1.00 92.46 O
430
+ ATOM 430 OG1 THR A 58 5.152 -4.237 -5.066 1.00 79.80 O
431
+ ATOM 431 C CYS A 59 7.411 1.771 -5.620 1.00 93.78 C
432
+ ATOM 432 CA CYS A 59 7.372 1.177 -4.217 1.00 94.06 C
433
+ ATOM 433 CB CYS A 59 8.627 1.585 -3.445 1.00 92.72 C
434
+ ATOM 434 N CYS A 59 7.254 -0.276 -4.268 1.00 93.78 N
435
+ ATOM 435 O CYS A 59 7.903 1.136 -6.554 1.00 92.85 O
436
+ ATOM 436 SG CYS A 59 8.567 1.176 -1.688 1.00 87.48 S
437
+ ATOM 437 C CYS A 60 6.786 5.100 -6.816 1.00 94.49 C
438
+ ATOM 438 CA CYS A 60 6.818 3.593 -7.046 1.00 94.47 C
439
+ ATOM 439 CB CYS A 60 5.591 3.165 -7.850 1.00 93.75 C
440
+ ATOM 440 N CYS A 60 6.876 2.872 -5.778 1.00 94.17 N
441
+ ATOM 441 O CYS A 60 6.640 5.555 -5.680 1.00 94.03 O
442
+ ATOM 442 SG CYS A 60 4.043 3.265 -6.926 1.00 94.02 S
443
+ ATOM 443 C SER A 61 6.222 8.147 -8.590 1.00 92.86 C
444
+ ATOM 444 CA SER A 61 7.167 7.321 -7.724 1.00 94.26 C
445
+ ATOM 445 CB SER A 61 8.617 7.688 -8.043 1.00 92.55 C
446
+ ATOM 446 N SER A 61 6.947 5.892 -7.917 1.00 94.37 N
447
+ ATOM 447 O SER A 61 6.494 9.315 -8.875 1.00 89.60 O
448
+ ATOM 448 OG SER A 61 8.957 7.297 -9.362 1.00 81.98 O
449
+ ATOM 449 C THR A 62 2.851 8.460 -9.105 1.00 94.08 C
450
+ ATOM 450 CA THR A 62 4.158 8.339 -9.884 1.00 93.90 C
451
+ ATOM 451 CB THR A 62 3.887 7.680 -11.249 1.00 91.89 C
452
+ ATOM 452 CG2 THR A 62 5.174 7.536 -12.056 1.00 78.76 C
453
+ ATOM 453 N THR A 62 5.148 7.586 -9.120 1.00 94.05 N
454
+ ATOM 454 O THR A 62 2.579 7.655 -8.212 1.00 93.28 O
455
+ ATOM 455 OG1 THR A 62 3.319 6.381 -11.041 1.00 80.44 O
456
+ ATOM 456 C ASP A 63 -0.062 8.320 -8.786 1.00 93.27 C
457
+ ATOM 457 CA ASP A 63 0.824 9.563 -8.755 1.00 93.60 C
458
+ ATOM 458 CB ASP A 63 0.085 10.751 -9.374 1.00 92.43 C
459
+ ATOM 459 CG ASP A 63 0.728 12.087 -9.044 1.00 88.67 C
460
+ ATOM 460 N ASP A 63 2.086 9.327 -9.450 1.00 93.27 N
461
+ ATOM 461 O ASP A 63 -0.242 7.706 -9.840 1.00 92.25 O
462
+ ATOM 462 OD1 ASP A 63 1.631 12.133 -8.181 1.00 85.82 O
463
+ ATOM 463 OD2 ASP A 63 0.324 13.104 -9.648 1.00 86.62 O
464
+ ATOM 464 C LYS A 64 -1.087 5.558 -7.818 1.00 91.21 C
465
+ ATOM 465 CA LYS A 64 -1.537 6.917 -7.289 1.00 91.42 C
466
+ ATOM 466 CB LYS A 64 -2.864 7.318 -7.935 1.00 90.35 C
467
+ ATOM 467 CD LYS A 64 -4.820 8.900 -8.003 1.00 85.22 C
468
+ ATOM 468 CE LYS A 64 -5.295 10.300 -7.636 1.00 81.24 C
469
+ ATOM 469 CG LYS A 64 -3.495 8.564 -7.332 1.00 87.21 C
470
+ ATOM 470 N LYS A 64 -0.521 7.937 -7.527 1.00 91.49 N
471
+ ATOM 471 NZ LYS A 64 -6.557 10.662 -8.349 1.00 73.43 N
472
+ ATOM 472 O LYS A 64 -1.908 4.762 -8.279 1.00 89.76 O
473
+ ATOM 473 C CYS A 65 0.780 3.007 -7.536 1.00 91.25 C
474
+ ATOM 474 CA CYS A 65 0.845 4.203 -8.478 1.00 92.25 C
475
+ ATOM 475 CB CYS A 65 2.301 4.496 -8.844 1.00 91.39 C
476
+ ATOM 476 N CYS A 65 0.223 5.378 -7.876 1.00 92.33 N
477
+ ATOM 477 O CYS A 65 1.340 1.949 -7.827 1.00 88.97 O
478
+ ATOM 478 SG CYS A 65 3.298 5.076 -7.456 1.00 91.00 S
479
+ ATOM 479 C ASN A 66 -1.480 1.790 -5.075 1.00 90.42 C
480
+ ATOM 480 CA ASN A 66 -0.013 2.126 -5.325 1.00 91.41 C
481
+ ATOM 481 CB ASN A 66 0.674 2.515 -4.015 1.00 91.02 C
482
+ ATOM 482 CG ASN A 66 0.127 3.802 -3.428 1.00 90.88 C
483
+ ATOM 483 N ASN A 66 0.132 3.189 -6.314 1.00 91.43 N
484
+ ATOM 484 ND2 ASN A 66 0.133 3.899 -2.104 1.00 90.10 N
485
+ ATOM 485 O ASN A 66 -1.954 1.866 -3.939 1.00 88.19 O
486
+ ATOM 486 OD1 ASN A 66 -0.298 4.700 -4.159 1.00 89.23 O
487
+ ATOM 487 C PRO A 67 -3.815 -0.266 -5.118 1.00 88.92 C
488
+ ATOM 488 CA PRO A 67 -3.587 0.982 -5.968 1.00 88.85 C
489
+ ATOM 489 CB PRO A 67 -4.089 0.769 -7.398 1.00 87.72 C
490
+ ATOM 490 CD PRO A 67 -1.666 0.852 -7.590 1.00 83.87 C
491
+ ATOM 491 CG PRO A 67 -2.912 0.217 -8.137 1.00 85.19 C
492
+ ATOM 492 N PRO A 67 -2.167 1.292 -6.150 1.00 88.98 N
493
+ ATOM 493 O PRO A 67 -2.958 -1.152 -5.076 1.00 87.86 O
494
+ ATOM 494 C HIS A 68 -5.609 -2.525 -4.715 1.00 87.33 C
495
+ ATOM 495 CA HIS A 68 -5.301 -1.461 -3.667 1.00 87.95 C
496
+ ATOM 496 CB HIS A 68 -6.534 -1.209 -2.796 1.00 86.46 C
497
+ ATOM 497 CD2 HIS A 68 -6.695 -2.465 -0.532 1.00 76.77 C
498
+ ATOM 498 CE1 HIS A 68 -7.581 -4.328 -1.271 1.00 77.35 C
499
+ ATOM 499 CG HIS A 68 -6.855 -2.339 -1.870 1.00 81.76 C
500
+ ATOM 500 N HIS A 68 -4.855 -0.220 -4.291 1.00 88.03 N
501
+ ATOM 501 ND1 HIS A 68 -7.412 -3.522 -2.306 1.00 72.38 N
502
+ ATOM 502 NE2 HIS A 68 -7.154 -3.710 -0.183 1.00 73.02 N
503
+ ATOM 503 O HIS A 68 -6.230 -2.232 -5.738 1.00 85.23 O
504
+ ATOM 504 C PRO A 69 -6.918 -4.974 -5.873 1.00 82.37 C
505
+ ATOM 505 CA PRO A 69 -5.434 -4.816 -5.554 1.00 83.37 C
506
+ ATOM 506 CB PRO A 69 -4.871 -6.094 -4.925 1.00 82.03 C
507
+ ATOM 507 CD PRO A 69 -4.358 -4.252 -3.423 1.00 78.60 C
508
+ ATOM 508 CG PRO A 69 -3.924 -5.616 -3.873 1.00 79.90 C
509
+ ATOM 509 N PRO A 69 -5.179 -3.798 -4.532 1.00 84.19 N
510
+ ATOM 510 O PRO A 69 -7.277 -5.345 -6.994 1.00 79.31 O
511
+ ATOM 511 C LYS A 70 -9.878 -3.637 -5.754 1.00 75.92 C
512
+ ATOM 512 CA LYS A 70 -9.280 -4.929 -5.205 1.00 76.70 C
513
+ ATOM 513 CB LYS A 70 -10.018 -5.349 -3.933 1.00 74.35 C
514
+ ATOM 514 CD LYS A 70 -10.552 -7.167 -2.275 1.00 67.52 C
515
+ ATOM 515 CE LYS A 70 -10.261 -8.596 -1.838 1.00 60.44 C
516
+ ATOM 516 CG LYS A 70 -9.690 -6.759 -3.464 1.00 69.68 C
517
+ ATOM 517 N LYS A 70 -7.852 -4.779 -4.944 1.00 78.30 N
518
+ ATOM 518 NZ LYS A 70 -11.044 -8.974 -0.624 1.00 53.69 N
519
+ ATOM 519 O LYS A 70 -11.045 -3.605 -6.152 1.00 71.09 O
520
+ ATOM 520 C GLN A 71 -9.300 -1.179 -7.708 1.00 70.11 C
521
+ ATOM 521 CA GLN A 71 -9.660 -1.334 -6.234 1.00 70.50 C
522
+ ATOM 522 CB GLN A 71 -9.095 -0.162 -5.429 1.00 65.62 C
523
+ ATOM 523 CD GLN A 71 -9.434 1.477 -3.530 1.00 60.87 C
524
+ ATOM 524 CG GLN A 71 -9.982 0.270 -4.269 1.00 61.46 C
525
+ ATOM 525 N GLN A 71 -9.169 -2.603 -5.704 1.00 71.66 N
526
+ ATOM 526 NE2 GLN A 71 -10.292 2.142 -2.763 1.00 50.29 N
527
+ ATOM 527 O GLN A 71 -8.173 -1.471 -8.112 1.00 64.29 O
528
+ ATOM 528 OE1 GLN A 71 -8.250 1.809 -3.646 1.00 60.10 O
529
+ ATOM 529 C ARG A 72 -10.022 0.053 -10.603 1.00 52.82 C
530
+ ATOM 530 CA ARG A 72 -10.322 -1.372 -10.149 1.00 53.54 C
531
+ ATOM 531 CB ARG A 72 -11.690 -1.811 -10.675 1.00 48.87 C
532
+ ATOM 532 CD ARG A 72 -13.213 -3.727 -11.267 1.00 50.03 C
533
+ ATOM 533 CG ARG A 72 -11.965 -3.297 -10.510 1.00 47.07 C
534
+ ATOM 534 CZ ARG A 72 -14.504 -5.805 -11.638 1.00 44.14 C
535
+ ATOM 535 N ARG A 72 -10.274 -1.479 -8.694 1.00 52.89 N
536
+ ATOM 536 NE ARG A 72 -13.536 -5.130 -11.022 1.00 43.13 N
537
+ ATOM 537 NH1 ARG A 72 -15.267 -5.214 -12.551 1.00 32.77 N
538
+ ATOM 538 NH2 ARG A 72 -14.711 -7.078 -11.338 1.00 28.57 N
539
+ ATOM 539 O ARG A 72 -10.442 1.017 -9.960 1.00 51.20 O
540
+ ATOM 540 C PRO A 73 -10.282 2.322 -12.200 1.00 48.69 C
541
+ ATOM 541 CA PRO A 73 -8.880 1.763 -11.964 1.00 48.35 C
542
+ ATOM 542 CB PRO A 73 -8.150 1.543 -13.290 1.00 45.50 C
543
+ ATOM 543 CD PRO A 73 -8.437 -0.561 -12.106 1.00 47.32 C
544
+ ATOM 544 CG PRO A 73 -7.787 0.094 -13.291 1.00 43.80 C
545
+ ATOM 545 N PRO A 73 -8.896 0.429 -11.362 1.00 48.25 N
546
+ ATOM 546 O PRO A 73 -11.187 1.581 -12.595 1.00 48.93 O
547
+ ATOM 547 C GLY A 74 -11.558 4.715 -12.965 1.00 39.39 C
548
+ ATOM 548 CA GLY A 74 -11.979 3.905 -11.753 1.00 40.37 C
549
+ ATOM 549 N GLY A 74 -10.894 3.123 -11.183 1.00 39.48 N
550
+ ATOM 550 O GLY A 74 -10.366 4.947 -13.179 1.00 38.82 O
551
+ TER 551 GLY A 74
552
+ END
1jbd/1jbd_protein_processed_fix.pdb ADDED
@@ -0,0 +1,1086 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C ILE A 1 0.574 16.601 -2.209 1.00 0.00 C
2
+ ATOM 2 CA ILE A 1 1.336 17.507 -3.165 1.00 0.00 C
3
+ ATOM 3 CB ILE A 1 2.839 17.273 -3.051 1.00 0.00 C
4
+ ATOM 4 CD1 ILE A 1 4.657 15.584 -3.272 1.00 0.00 C
5
+ ATOM 5 CG1 ILE A 1 3.156 15.819 -3.384 1.00 0.00 C
6
+ ATOM 6 CG2 ILE A 1 3.296 17.579 -1.628 1.00 0.00 C
7
+ ATOM 7 N ILE A 1 1.039 18.894 -2.865 1.00 0.00 N
8
+ ATOM 8 O ILE A 1 -0.159 17.077 -1.347 1.00 0.00 O
9
+ ATOM 9 H1 ILE A 1 1.764 19.390 -3.006 1.00 0.00 H
10
+ ATOM 10 H2 ILE A 1 0.379 19.177 -3.391 1.00 0.00 H
11
+ ATOM 11 H3 ILE A 1 0.791 18.967 -2.013 1.00 0.00 H
12
+ ATOM 12 HA ILE A 1 1.058 17.300 -4.071 1.00 0.00 H
13
+ ATOM 13 HB ILE A 1 3.303 17.855 -3.672 1.00 0.00 H
14
+ ATOM 14 HG12 ILE A 1 2.681 15.228 -2.779 1.00 0.00 H
15
+ ATOM 15 HG13 ILE A 1 2.853 15.610 -4.281 1.00 0.00 H
16
+ ATOM 16 HG21 ILE A 1 4.252 17.430 -1.556 1.00 0.00 H
17
+ ATOM 17 HG22 ILE A 1 3.096 18.504 -1.416 1.00 0.00 H
18
+ ATOM 18 HG23 ILE A 1 2.831 16.998 -1.006 1.00 0.00 H
19
+ ATOM 19 HD11 ILE A 1 4.857 14.659 -3.484 1.00 0.00 H
20
+ ATOM 20 HD12 ILE A 1 5.123 16.165 -3.893 1.00 0.00 H
21
+ ATOM 21 HD13 ILE A 1 4.948 15.778 -2.367 1.00 0.00 H
22
+ ATOM 22 C VAL A 2 0.473 12.908 -1.934 1.00 0.00 C
23
+ ATOM 23 CA VAL A 2 0.078 14.319 -1.518 1.00 0.00 C
24
+ ATOM 24 CB VAL A 2 -1.431 14.514 -1.622 1.00 0.00 C
25
+ ATOM 25 CG1 VAL A 2 -2.136 13.508 -0.717 1.00 0.00 C
26
+ ATOM 26 CG2 VAL A 2 -1.793 15.931 -1.189 1.00 0.00 C
27
+ ATOM 27 N VAL A 2 0.748 15.286 -2.365 1.00 0.00 N
28
+ ATOM 28 O VAL A 2 1.251 12.730 -2.868 1.00 0.00 O
29
+ ATOM 29 H VAL A 2 1.257 14.938 -2.965 1.00 0.00 H
30
+ ATOM 30 HA VAL A 2 0.345 14.450 -0.595 1.00 0.00 H
31
+ ATOM 31 HB VAL A 2 -1.713 14.376 -2.540 1.00 0.00 H
32
+ ATOM 32 HG11 VAL A 2 -3.096 13.631 -0.782 1.00 0.00 H
33
+ ATOM 33 HG12 VAL A 2 -1.906 12.607 -0.994 1.00 0.00 H
34
+ ATOM 34 HG13 VAL A 2 -1.855 13.645 0.201 1.00 0.00 H
35
+ ATOM 35 HG21 VAL A 2 -2.753 16.055 -1.255 1.00 0.00 H
36
+ ATOM 36 HG22 VAL A 2 -1.512 16.071 -0.271 1.00 0.00 H
37
+ ATOM 37 HG23 VAL A 2 -1.345 16.570 -1.765 1.00 0.00 H
38
+ ATOM 38 C CYS A 3 -1.370 9.802 -1.512 1.00 0.00 C
39
+ ATOM 39 CA CYS A 3 0.015 10.449 -1.696 1.00 0.00 C
40
+ ATOM 40 CB CYS A 3 1.081 9.655 -0.901 1.00 0.00 C
41
+ ATOM 41 N CYS A 3 -0.045 11.866 -1.269 1.00 0.00 N
42
+ ATOM 42 O CYS A 3 -2.257 10.397 -0.903 1.00 0.00 O
43
+ ATOM 43 SG CYS A 3 2.739 9.497 -1.630 1.00 0.00 S
44
+ ATOM 44 H CYS A 3 -0.460 11.966 -0.523 1.00 0.00 H
45
+ ATOM 45 HA CYS A 3 0.271 10.425 -2.631 1.00 0.00 H
46
+ ATOM 46 HB2 CYS A 3 1.177 10.073 -0.031 1.00 0.00 H
47
+ ATOM 47 HB3 CYS A 3 0.736 8.761 -0.750 1.00 0.00 H
48
+ ATOM 48 C HIS A 4 -2.485 7.077 -0.241 1.00 0.00 C
49
+ ATOM 49 CA HIS A 4 -2.716 7.722 -1.618 1.00 0.00 C
50
+ ATOM 50 CB HIS A 4 -2.926 6.604 -2.662 1.00 0.00 C
51
+ ATOM 51 CD2 HIS A 4 -2.967 6.718 -5.215 1.00 0.00 C
52
+ ATOM 52 CE1 HIS A 4 -4.808 7.901 -5.536 1.00 0.00 C
53
+ ATOM 53 CG HIS A 4 -3.466 7.067 -3.994 1.00 0.00 C
54
+ ATOM 54 N HIS A 4 -1.567 8.567 -1.999 1.00 0.00 N
55
+ ATOM 55 ND1 HIS A 4 -4.619 7.806 -4.203 1.00 0.00 N
56
+ ATOM 56 NE2 HIS A 4 -3.813 7.237 -6.169 1.00 0.00 N
57
+ ATOM 57 O HIS A 4 -1.344 6.938 0.201 1.00 0.00 O
58
+ ATOM 58 H HIS A 4 -1.036 8.193 -2.563 1.00 0.00 H
59
+ ATOM 59 HA HIS A 4 -3.502 8.289 -1.579 1.00 0.00 H
60
+ ATOM 60 HB2 HIS A 4 -2.079 6.155 -2.810 1.00 0.00 H
61
+ ATOM 61 HB3 HIS A 4 -3.535 5.946 -2.293 1.00 0.00 H
62
+ ATOM 62 HD1 HIS A 4 -5.123 8.143 -3.593 1.00 0.00 H
63
+ ATOM 63 HD2 HIS A 4 -2.197 6.221 -5.374 1.00 0.00 H
64
+ ATOM 64 HE1 HIS A 4 -5.508 8.350 -5.952 1.00 0.00 H
65
+ ATOM 65 HE2 HIS A 4 -3.724 7.154 -7.020 1.00 0.00 H
66
+ ATOM 66 C THR A 5 -4.312 4.376 1.177 1.00 0.00 C
67
+ ATOM 67 CA THR A 5 -3.526 5.650 1.504 1.00 0.00 C
68
+ ATOM 68 CB THR A 5 -4.122 6.256 2.790 1.00 0.00 C
69
+ ATOM 69 CG2 THR A 5 -3.619 7.665 3.109 1.00 0.00 C
70
+ ATOM 70 N THR A 5 -3.563 6.589 0.379 1.00 0.00 N
71
+ ATOM 71 O THR A 5 -5.177 4.383 0.305 1.00 0.00 O
72
+ ATOM 72 OG1 THR A 5 -5.525 6.274 2.683 1.00 0.00 O
73
+ ATOM 73 H THR A 5 -4.363 6.803 0.148 1.00 0.00 H
74
+ ATOM 74 HA THR A 5 -2.590 5.445 1.652 1.00 0.00 H
75
+ ATOM 75 HB THR A 5 -3.828 5.692 3.522 1.00 0.00 H
76
+ ATOM 76 HG1 THR A 5 -5.864 5.959 3.384 1.00 0.00 H
77
+ ATOM 77 HG21 THR A 5 -4.035 7.980 3.927 1.00 0.00 H
78
+ ATOM 78 HG22 THR A 5 -2.656 7.647 3.222 1.00 0.00 H
79
+ ATOM 79 HG23 THR A 5 -3.847 8.263 2.380 1.00 0.00 H
80
+ ATOM 80 C THR A 6 -4.675 1.963 3.844 1.00 0.00 C
81
+ ATOM 81 CA THR A 6 -5.090 2.378 2.437 1.00 0.00 C
82
+ ATOM 82 CB THR A 6 -5.272 1.119 1.558 1.00 0.00 C
83
+ ATOM 83 CG2 THR A 6 -6.241 1.330 0.394 1.00 0.00 C
84
+ ATOM 84 N THR A 6 -4.071 3.322 1.957 1.00 0.00 N
85
+ ATOM 85 O THR A 6 -3.501 1.694 4.070 1.00 0.00 O
86
+ ATOM 86 OG1 THR A 6 -4.056 0.669 1.010 1.00 0.00 O
87
+ ATOM 87 H THR A 6 -3.280 3.127 2.233 1.00 0.00 H
88
+ ATOM 88 HA THR A 6 -5.949 2.828 2.409 1.00 0.00 H
89
+ ATOM 89 HB THR A 6 -5.636 0.457 2.167 1.00 0.00 H
90
+ ATOM 90 HG1 THR A 6 -3.980 -0.158 1.138 1.00 0.00 H
91
+ ATOM 91 HG21 THR A 6 -6.314 0.510 -0.119 1.00 0.00 H
92
+ ATOM 92 HG22 THR A 6 -7.114 1.574 0.740 1.00 0.00 H
93
+ ATOM 93 HG23 THR A 6 -5.910 2.040 -0.178 1.00 0.00 H
94
+ ATOM 94 C ALA A 7 -6.818 1.358 6.817 1.00 0.00 C
95
+ ATOM 95 CA ALA A 7 -5.430 1.528 6.173 1.00 0.00 C
96
+ ATOM 96 CB ALA A 7 -4.521 2.531 6.915 1.00 0.00 C
97
+ ATOM 97 N ALA A 7 -5.625 1.958 4.785 1.00 0.00 N
98
+ ATOM 98 O ALA A 7 -7.609 0.538 6.356 1.00 0.00 O
99
+ ATOM 99 H ALA A 7 -6.430 2.215 4.625 1.00 0.00 H
100
+ ATOM 100 HA ALA A 7 -4.973 0.674 6.222 1.00 0.00 H
101
+ ATOM 101 HB1 ALA A 7 -4.397 2.239 7.832 1.00 0.00 H
102
+ ATOM 102 HB2 ALA A 7 -3.659 2.577 6.472 1.00 0.00 H
103
+ ATOM 103 HB3 ALA A 7 -4.934 3.409 6.909 1.00 0.00 H
104
+ ATOM 104 C THR A 8 -9.471 3.100 7.603 1.00 0.00 C
105
+ ATOM 105 CA THR A 8 -8.486 2.268 8.434 1.00 0.00 C
106
+ ATOM 106 CB THR A 8 -8.373 2.889 9.834 1.00 0.00 C
107
+ ATOM 107 CG2 THR A 8 -7.672 1.948 10.814 1.00 0.00 C
108
+ ATOM 108 N THR A 8 -7.150 2.168 7.830 1.00 0.00 N
109
+ ATOM 109 O THR A 8 -10.680 2.975 7.797 1.00 0.00 O
110
+ ATOM 110 OG1 THR A 8 -7.626 4.084 9.769 1.00 0.00 O
111
+ ATOM 111 H THR A 8 -6.579 2.695 8.199 1.00 0.00 H
112
+ ATOM 112 HA THR A 8 -8.836 1.364 8.476 1.00 0.00 H
113
+ ATOM 113 HB THR A 8 -9.275 3.060 10.146 1.00 0.00 H
114
+ ATOM 114 HG1 THR A 8 -7.486 4.370 10.546 1.00 0.00 H
115
+ ATOM 115 HG21 THR A 8 -7.618 2.370 11.686 1.00 0.00 H
116
+ ATOM 116 HG22 THR A 8 -8.175 1.122 10.886 1.00 0.00 H
117
+ ATOM 117 HG23 THR A 8 -6.777 1.754 10.493 1.00 0.00 H
118
+ ATOM 118 C SER A 9 -10.513 3.639 4.737 1.00 0.00 C
119
+ ATOM 119 CA SER A 9 -9.813 4.626 5.684 1.00 0.00 C
120
+ ATOM 120 CB SER A 9 -8.938 5.537 4.812 1.00 0.00 C
121
+ ATOM 121 N SER A 9 -8.985 3.926 6.669 1.00 0.00 N
122
+ ATOM 122 O SER A 9 -9.905 2.623 4.397 1.00 0.00 O
123
+ ATOM 123 OG SER A 9 -8.108 6.387 5.576 1.00 0.00 O
124
+ ATOM 124 H SER A 9 -8.146 4.097 6.591 1.00 0.00 H
125
+ ATOM 125 HA SER A 9 -10.472 5.136 6.180 1.00 0.00 H
126
+ ATOM 126 HB2 SER A 9 -8.387 4.990 4.230 1.00 0.00 H
127
+ ATOM 127 HB3 SER A 9 -9.507 6.075 4.240 1.00 0.00 H
128
+ ATOM 128 HG SER A 9 -7.654 6.872 5.062 1.00 0.00 H
129
+ ATOM 129 C PRO A 10 -11.317 3.368 1.844 1.00 0.00 C
130
+ ATOM 130 CA PRO A 10 -12.267 3.238 3.042 1.00 0.00 C
131
+ ATOM 131 CB PRO A 10 -13.650 3.858 2.803 1.00 0.00 C
132
+ ATOM 132 CD PRO A 10 -12.526 5.119 4.522 1.00 0.00 C
133
+ ATOM 133 CG PRO A 10 -13.540 5.269 3.384 1.00 0.00 C
134
+ ATOM 134 N PRO A 10 -11.701 3.966 4.186 1.00 0.00 N
135
+ ATOM 135 O PRO A 10 -10.855 2.377 1.290 1.00 0.00 O
136
+ ATOM 136 HA PRO A 10 -12.367 2.285 3.195 1.00 0.00 H
137
+ ATOM 137 HB2 PRO A 10 -13.869 3.881 1.858 1.00 0.00 H
138
+ ATOM 138 HB3 PRO A 10 -14.347 3.348 3.244 1.00 0.00 H
139
+ ATOM 139 HG2 PRO A 10 -13.236 5.905 2.718 1.00 0.00 H
140
+ ATOM 140 HG3 PRO A 10 -14.396 5.587 3.710 1.00 0.00 H
141
+ ATOM 141 HD2 PRO A 10 -11.984 5.918 4.610 1.00 0.00 H
142
+ ATOM 142 HD3 PRO A 10 -12.976 4.987 5.371 1.00 0.00 H
143
+ ATOM 143 C ILE A 11 -9.418 6.483 1.480 1.00 0.00 C
144
+ ATOM 144 CA ILE A 11 -9.662 5.034 1.000 1.00 0.00 C
145
+ ATOM 145 CB ILE A 11 -9.638 4.870 -0.539 1.00 0.00 C
146
+ ATOM 146 CD1 ILE A 11 -8.001 4.407 -2.484 1.00 0.00 C
147
+ ATOM 147 CG1 ILE A 11 -8.183 4.913 -1.048 1.00 0.00 C
148
+ ATOM 148 CG2 ILE A 11 -10.554 5.874 -1.263 1.00 0.00 C
149
+ ATOM 149 N ILE A 11 -10.959 4.612 1.530 1.00 0.00 N
150
+ ATOM 150 O ILE A 11 -10.367 7.159 1.882 1.00 0.00 O
151
+ ATOM 151 H ILE A 11 -11.500 5.273 1.627 1.00 0.00 H
152
+ ATOM 152 HA ILE A 11 -8.936 4.481 1.328 1.00 0.00 H
153
+ ATOM 153 HB ILE A 11 -10.007 3.999 -0.754 1.00 0.00 H
154
+ ATOM 154 HG12 ILE A 11 -7.860 5.826 -0.995 1.00 0.00 H
155
+ ATOM 155 HG13 ILE A 11 -7.629 4.381 -0.456 1.00 0.00 H
156
+ ATOM 156 HG21 ILE A 11 -10.501 5.728 -2.221 1.00 0.00 H
157
+ ATOM 157 HG22 ILE A 11 -11.469 5.749 -0.967 1.00 0.00 H
158
+ ATOM 158 HG23 ILE A 11 -10.269 6.778 -1.058 1.00 0.00 H
159
+ ATOM 159 HD11 ILE A 11 -7.065 4.465 -2.731 1.00 0.00 H
160
+ ATOM 160 HD12 ILE A 11 -8.294 3.484 -2.542 1.00 0.00 H
161
+ ATOM 161 HD13 ILE A 11 -8.529 4.952 -3.089 1.00 0.00 H
162
+ ATOM 162 C SER A 12 -6.601 8.823 0.943 1.00 0.00 C
163
+ ATOM 163 CA SER A 12 -7.864 8.389 1.707 1.00 0.00 C
164
+ ATOM 164 CB SER A 12 -7.830 8.741 3.214 1.00 0.00 C
165
+ ATOM 165 N SER A 12 -8.174 6.972 1.481 1.00 0.00 N
166
+ ATOM 166 O SER A 12 -6.031 8.047 0.169 1.00 0.00 O
167
+ ATOM 167 OG SER A 12 -6.796 8.117 3.965 1.00 0.00 O
168
+ ATOM 168 H SER A 12 -7.478 6.484 1.349 1.00 0.00 H
169
+ ATOM 169 HA SER A 12 -8.591 8.913 1.335 1.00 0.00 H
170
+ ATOM 170 HB2 SER A 12 -7.738 9.702 3.304 1.00 0.00 H
171
+ ATOM 171 HB3 SER A 12 -8.684 8.500 3.606 1.00 0.00 H
172
+ ATOM 172 HG SER A 12 -6.221 7.801 3.441 1.00 0.00 H
173
+ ATOM 173 C ALA A 13 -4.261 11.602 1.345 1.00 0.00 C
174
+ ATOM 174 CA ALA A 13 -5.046 10.660 0.416 1.00 0.00 C
175
+ ATOM 175 CB ALA A 13 -5.534 11.368 -0.854 1.00 0.00 C
176
+ ATOM 176 N ALA A 13 -6.191 10.087 1.110 1.00 0.00 N
177
+ ATOM 177 O ALA A 13 -4.718 12.706 1.635 1.00 0.00 O
178
+ ATOM 178 H ALA A 13 -6.582 10.639 1.641 1.00 0.00 H
179
+ ATOM 179 HA ALA A 13 -4.432 9.956 0.155 1.00 0.00 H
180
+ ATOM 180 HB1 ALA A 13 -4.776 11.752 -1.322 1.00 0.00 H
181
+ ATOM 181 HB2 ALA A 13 -5.979 10.728 -1.431 1.00 0.00 H
182
+ ATOM 182 HB3 ALA A 13 -6.156 12.072 -0.613 1.00 0.00 H
183
+ ATOM 183 C VAL A 14 -0.678 11.470 2.094 1.00 0.00 C
184
+ ATOM 184 CA VAL A 14 -2.072 11.968 2.481 1.00 0.00 C
185
+ ATOM 185 CB VAL A 14 -2.190 11.981 4.028 1.00 0.00 C
186
+ ATOM 186 CG1 VAL A 14 -3.537 12.508 4.533 1.00 0.00 C
187
+ ATOM 187 CG2 VAL A 14 -1.906 10.627 4.702 1.00 0.00 C
188
+ ATOM 188 N VAL A 14 -3.094 11.152 1.817 1.00 0.00 N
189
+ ATOM 189 O VAL A 14 -0.501 10.314 1.725 1.00 0.00 O
190
+ ATOM 190 H VAL A 14 -2.867 10.325 1.756 1.00 0.00 H
191
+ ATOM 191 HA VAL A 14 -2.216 12.878 2.177 1.00 0.00 H
192
+ ATOM 192 HB VAL A 14 -1.488 12.598 4.288 1.00 0.00 H
193
+ ATOM 193 HG11 VAL A 14 -3.548 12.491 5.503 1.00 0.00 H
194
+ ATOM 194 HG12 VAL A 14 -3.665 13.419 4.224 1.00 0.00 H
195
+ ATOM 195 HG13 VAL A 14 -4.252 11.948 4.192 1.00 0.00 H
196
+ ATOM 196 HG21 VAL A 14 -2.000 10.718 5.663 1.00 0.00 H
197
+ ATOM 197 HG22 VAL A 14 -2.536 9.965 4.377 1.00 0.00 H
198
+ ATOM 198 HG23 VAL A 14 -1.003 10.343 4.491 1.00 0.00 H
199
+ ATOM 199 C THR A 15 2.308 12.691 3.617 1.00 0.00 C
200
+ ATOM 200 CA THR A 15 1.749 12.005 2.364 1.00 0.00 C
201
+ ATOM 201 CB THR A 15 2.486 12.504 1.126 1.00 0.00 C
202
+ ATOM 202 CG2 THR A 15 3.989 12.433 1.366 1.00 0.00 C
203
+ ATOM 203 N THR A 15 0.326 12.328 2.262 1.00 0.00 N
204
+ ATOM 204 O THR A 15 1.680 13.568 4.214 1.00 0.00 O
205
+ ATOM 205 OG1 THR A 15 2.144 11.684 0.006 1.00 0.00 O
206
+ ATOM 206 H THR A 15 0.184 13.174 2.324 1.00 0.00 H
207
+ ATOM 207 HA THR A 15 1.870 11.045 2.427 1.00 0.00 H
208
+ ATOM 208 HB THR A 15 2.230 13.422 0.946 1.00 0.00 H
209
+ ATOM 209 HG1 THR A 15 2.792 11.185 -0.184 1.00 0.00 H
210
+ ATOM 210 HG21 THR A 15 4.458 12.750 0.578 1.00 0.00 H
211
+ ATOM 211 HG22 THR A 15 4.222 12.988 2.126 1.00 0.00 H
212
+ ATOM 212 HG23 THR A 15 4.245 11.515 1.546 1.00 0.00 H
213
+ ATOM 213 C CYS A 16 5.007 14.048 4.804 1.00 0.00 C
214
+ ATOM 214 CA CYS A 16 4.264 12.734 5.150 1.00 0.00 C
215
+ ATOM 215 CB CYS A 16 5.149 11.533 5.510 1.00 0.00 C
216
+ ATOM 216 N CYS A 16 3.496 12.252 4.012 1.00 0.00 N
217
+ ATOM 217 O CYS A 16 5.045 14.429 3.623 1.00 0.00 O
218
+ ATOM 218 SG CYS A 16 4.098 10.134 6.015 1.00 0.00 S
219
+ ATOM 219 H CYS A 16 3.902 11.621 3.593 1.00 0.00 H
220
+ ATOM 220 HA CYS A 16 3.736 12.999 5.920 1.00 0.00 H
221
+ ATOM 221 HB2 CYS A 16 5.695 11.282 4.749 1.00 0.00 H
222
+ ATOM 222 HB3 CYS A 16 5.756 11.770 6.229 1.00 0.00 H
223
+ ATOM 223 C PRO A 17 7.493 15.874 4.653 1.00 0.00 C
224
+ ATOM 224 CA PRO A 17 6.227 16.063 5.519 1.00 0.00 C
225
+ ATOM 225 CB PRO A 17 6.526 16.672 6.898 1.00 0.00 C
226
+ ATOM 226 CD PRO A 17 5.554 14.515 7.235 1.00 0.00 C
227
+ ATOM 227 CG PRO A 17 6.582 15.472 7.834 1.00 0.00 C
228
+ ATOM 228 N PRO A 17 5.557 14.789 5.796 1.00 0.00 N
229
+ ATOM 229 O PRO A 17 7.969 14.748 4.505 1.00 0.00 O
230
+ ATOM 230 HA PRO A 17 5.670 16.658 4.993 1.00 0.00 H
231
+ ATOM 231 HB2 PRO A 17 7.365 17.159 6.896 1.00 0.00 H
232
+ ATOM 232 HB3 PRO A 17 5.835 17.298 7.166 1.00 0.00 H
233
+ ATOM 233 HG2 PRO A 17 7.468 15.077 7.858 1.00 0.00 H
234
+ ATOM 234 HG3 PRO A 17 6.356 15.717 8.745 1.00 0.00 H
235
+ ATOM 235 HD2 PRO A 17 5.790 13.592 7.415 1.00 0.00 H
236
+ ATOM 236 HD3 PRO A 17 4.675 14.663 7.617 1.00 0.00 H
237
+ ATOM 237 C PRO A 18 10.359 16.159 3.565 1.00 0.00 C
238
+ ATOM 238 CA PRO A 18 9.099 16.869 3.051 1.00 0.00 C
239
+ ATOM 239 CB PRO A 18 9.331 18.299 2.549 1.00 0.00 C
240
+ ATOM 240 CD PRO A 18 7.604 18.337 4.200 1.00 0.00 C
241
+ ATOM 241 CG PRO A 18 8.737 19.187 3.637 1.00 0.00 C
242
+ ATOM 242 N PRO A 18 8.043 16.956 4.060 1.00 0.00 N
243
+ ATOM 243 O PRO A 18 11.163 16.719 4.310 1.00 0.00 O
244
+ ATOM 244 HA PRO A 18 8.832 16.305 2.308 1.00 0.00 H
245
+ ATOM 245 HB2 PRO A 18 10.276 18.480 2.422 1.00 0.00 H
246
+ ATOM 246 HB3 PRO A 18 8.896 18.448 1.695 1.00 0.00 H
247
+ ATOM 247 HG2 PRO A 18 9.392 19.407 4.318 1.00 0.00 H
248
+ ATOM 248 HG3 PRO A 18 8.410 20.026 3.276 1.00 0.00 H
249
+ ATOM 249 HD2 PRO A 18 7.432 18.556 5.129 1.00 0.00 H
250
+ ATOM 250 HD3 PRO A 18 6.778 18.491 3.715 1.00 0.00 H
251
+ ATOM 251 C GLY A 19 11.172 12.614 2.807 1.00 0.00 C
252
+ ATOM 252 CA GLY A 19 11.444 13.893 3.593 1.00 0.00 C
253
+ ATOM 253 N GLY A 19 10.487 14.899 3.145 1.00 0.00 N
254
+ ATOM 254 O GLY A 19 11.998 12.197 1.996 1.00 0.00 O
255
+ ATOM 255 H GLY A 19 9.967 14.586 2.535 1.00 0.00 H
256
+ ATOM 256 HA2 GLY A 19 12.353 14.197 3.444 1.00 0.00 H
257
+ ATOM 257 HA3 GLY A 19 11.350 13.734 4.545 1.00 0.00 H
258
+ ATOM 258 C GLU A 20 9.179 11.885 0.593 1.00 0.00 C
259
+ ATOM 259 CA GLU A 20 9.337 11.184 1.955 1.00 0.00 C
260
+ ATOM 260 CB GLU A 20 7.979 10.670 2.468 1.00 0.00 C
261
+ ATOM 261 CD GLU A 20 8.575 10.287 4.963 1.00 0.00 C
262
+ ATOM 262 CG GLU A 20 8.111 9.669 3.631 1.00 0.00 C
263
+ ATOM 263 N GLU A 20 9.958 12.066 2.952 1.00 0.00 N
264
+ ATOM 264 O GLU A 20 9.090 13.114 0.504 1.00 0.00 O
265
+ ATOM 265 OE1 GLU A 20 9.194 9.536 5.751 1.00 0.00 O
266
+ ATOM 266 OE2 GLU A 20 8.310 11.490 5.170 1.00 0.00 O
267
+ ATOM 267 H GLU A 20 9.465 12.199 3.644 1.00 0.00 H
268
+ ATOM 268 HA GLU A 20 9.927 10.426 1.821 1.00 0.00 H
269
+ ATOM 269 HB2 GLU A 20 7.442 11.424 2.757 1.00 0.00 H
270
+ ATOM 270 HB3 GLU A 20 7.503 10.247 1.737 1.00 0.00 H
271
+ ATOM 271 HG2 GLU A 20 7.253 9.238 3.770 1.00 0.00 H
272
+ ATOM 272 HG3 GLU A 20 8.738 8.975 3.375 1.00 0.00 H
273
+ ATOM 273 C ASN A 21 8.313 10.811 -2.847 1.00 0.00 C
274
+ ATOM 274 CA ASN A 21 9.228 11.597 -1.888 1.00 0.00 C
275
+ ATOM 275 CB ASN A 21 10.670 11.553 -2.447 1.00 0.00 C
276
+ ATOM 276 CG ASN A 21 11.801 12.055 -1.551 1.00 0.00 C
277
+ ATOM 277 N ASN A 21 9.192 11.104 -0.498 1.00 0.00 N
278
+ ATOM 278 ND2 ASN A 21 11.590 13.053 -0.722 1.00 0.00 N
279
+ ATOM 279 O ASN A 21 8.122 11.238 -3.984 1.00 0.00 O
280
+ ATOM 280 OD1 ASN A 21 12.904 11.534 -1.595 1.00 0.00 O
281
+ ATOM 281 H ASN A 21 9.180 10.246 -0.448 1.00 0.00 H
282
+ ATOM 282 HA ASN A 21 8.900 12.509 -1.845 1.00 0.00 H
283
+ ATOM 283 HB2 ASN A 21 10.867 10.635 -2.689 1.00 0.00 H
284
+ ATOM 284 HB3 ASN A 21 10.687 12.072 -3.266 1.00 0.00 H
285
+ ATOM 285 HD21 ASN A 21 12.226 13.334 -0.216 1.00 0.00 H
286
+ ATOM 286 HD22 ASN A 21 10.816 13.425 -0.685 1.00 0.00 H
287
+ ATOM 287 C LEU A 22 5.989 7.967 -2.369 1.00 0.00 C
288
+ ATOM 288 CA LEU A 22 7.017 8.716 -3.233 1.00 0.00 C
289
+ ATOM 289 CB LEU A 22 7.988 7.755 -3.951 1.00 0.00 C
290
+ ATOM 290 CD1 LEU A 22 8.892 5.428 -3.587 1.00 0.00 C
291
+ ATOM 291 CD2 LEU A 22 10.213 7.346 -2.761 1.00 0.00 C
292
+ ATOM 292 CG LEU A 22 8.793 6.835 -3.007 1.00 0.00 C
293
+ ATOM 293 N LEU A 22 7.785 9.657 -2.421 1.00 0.00 N
294
+ ATOM 294 O LEU A 22 5.822 8.283 -1.186 1.00 0.00 O
295
+ ATOM 295 H LEU A 22 7.872 9.392 -1.607 1.00 0.00 H
296
+ ATOM 296 HA LEU A 22 6.514 9.198 -3.908 1.00 0.00 H
297
+ ATOM 297 HB2 LEU A 22 7.482 7.203 -4.568 1.00 0.00 H
298
+ ATOM 298 HB3 LEU A 22 8.609 8.278 -4.482 1.00 0.00 H
299
+ ATOM 299 HG LEU A 22 8.313 6.828 -2.164 1.00 0.00 H
300
+ ATOM 300 HD11 LEU A 22 9.400 4.864 -2.983 1.00 0.00 H
301
+ ATOM 301 HD12 LEU A 22 8.001 5.061 -3.700 1.00 0.00 H
302
+ ATOM 302 HD13 LEU A 22 9.338 5.463 -4.448 1.00 0.00 H
303
+ ATOM 303 HD21 LEU A 22 10.677 6.738 -2.165 1.00 0.00 H
304
+ ATOM 304 HD22 LEU A 22 10.689 7.398 -3.605 1.00 0.00 H
305
+ ATOM 305 HD23 LEU A 22 10.175 8.227 -2.357 1.00 0.00 H
306
+ ATOM 306 C CYS A 23 4.608 4.628 -2.413 1.00 0.00 C
307
+ ATOM 307 CA CYS A 23 4.329 6.145 -2.246 1.00 0.00 C
308
+ ATOM 308 CB CYS A 23 2.917 6.542 -2.726 1.00 0.00 C
309
+ ATOM 309 N CYS A 23 5.321 6.960 -2.946 1.00 0.00 N
310
+ ATOM 310 O CYS A 23 5.205 4.210 -3.413 1.00 0.00 O
311
+ ATOM 311 SG CYS A 23 2.552 8.258 -3.248 1.00 0.00 S
312
+ ATOM 312 H CYS A 23 5.436 6.731 -3.767 1.00 0.00 H
313
+ ATOM 313 HA CYS A 23 4.389 6.318 -1.293 1.00 0.00 H
314
+ ATOM 314 HB2 CYS A 23 2.697 5.964 -3.473 1.00 0.00 H
315
+ ATOM 315 HB3 CYS A 23 2.301 6.325 -2.009 1.00 0.00 H
316
+ ATOM 316 C TYR A 24 3.361 1.387 -1.216 1.00 0.00 C
317
+ ATOM 317 CA TYR A 24 4.557 2.371 -1.314 1.00 0.00 C
318
+ ATOM 318 CB TYR A 24 5.493 2.223 -0.098 1.00 0.00 C
319
+ ATOM 319 CD1 TYR A 24 4.121 1.097 1.689 1.00 0.00 C
320
+ ATOM 320 CD2 TYR A 24 4.555 3.465 1.925 1.00 0.00 C
321
+ ATOM 321 CE1 TYR A 24 3.184 1.165 2.726 1.00 0.00 C
322
+ ATOM 322 CE2 TYR A 24 3.685 3.521 3.031 1.00 0.00 C
323
+ ATOM 323 CG TYR A 24 4.750 2.260 1.227 1.00 0.00 C
324
+ ATOM 324 CZ TYR A 24 2.932 2.377 3.381 1.00 0.00 C
325
+ ATOM 325 N TYR A 24 4.172 3.795 -1.449 1.00 0.00 N
326
+ ATOM 326 O TYR A 24 2.221 1.826 -1.081 1.00 0.00 O
327
+ ATOM 327 OH TYR A 24 1.911 2.438 4.275 1.00 0.00 O
328
+ ATOM 328 H TYR A 24 3.626 4.051 -0.836 1.00 0.00 H
329
+ ATOM 329 HA TYR A 24 5.013 2.122 -2.133 1.00 0.00 H
330
+ ATOM 330 HB2 TYR A 24 5.978 1.386 -0.169 1.00 0.00 H
331
+ ATOM 331 HB3 TYR A 24 6.152 2.935 -0.114 1.00 0.00 H
332
+ ATOM 332 HD1 TYR A 24 4.327 0.276 1.305 1.00 0.00 H
333
+ ATOM 333 HD2 TYR A 24 5.005 4.232 1.654 1.00 0.00 H
334
+ ATOM 334 HE1 TYR A 24 2.724 0.398 2.983 1.00 0.00 H
335
+ ATOM 335 HE2 TYR A 24 3.607 4.304 3.527 1.00 0.00 H
336
+ ATOM 336 HH TYR A 24 1.304 1.906 4.044 1.00 0.00 H
337
+ ATOM 337 C ARG A 25 2.970 -2.080 0.000 1.00 0.00 C
338
+ ATOM 338 CA ARG A 25 2.647 -1.050 -1.113 1.00 0.00 C
339
+ ATOM 339 CB ARG A 25 2.560 -1.821 -2.451 1.00 0.00 C
340
+ ATOM 340 CD ARG A 25 2.066 -1.978 -4.884 1.00 0.00 C
341
+ ATOM 341 CG ARG A 25 2.226 -1.008 -3.701 1.00 0.00 C
342
+ ATOM 342 CZ ARG A 25 3.198 -0.758 -6.722 1.00 0.00 C
343
+ ATOM 343 N ARG A 25 3.623 0.060 -1.240 1.00 0.00 N
344
+ ATOM 344 NE ARG A 25 2.107 -1.254 -6.161 1.00 0.00 N
345
+ ATOM 345 NH1 ARG A 25 4.405 -1.128 -6.374 1.00 0.00 N
346
+ ATOM 346 NH2 ARG A 25 3.103 0.168 -7.647 1.00 0.00 N
347
+ ATOM 347 O ARG A 25 3.554 -3.111 -0.298 1.00 0.00 O
348
+ ATOM 348 H ARG A 25 4.426 -0.232 -1.337 1.00 0.00 H
349
+ ATOM 349 HA ARG A 25 1.810 -0.622 -0.873 1.00 0.00 H
350
+ ATOM 350 HB2 ARG A 25 3.410 -2.265 -2.599 1.00 0.00 H
351
+ ATOM 351 HB3 ARG A 25 1.890 -2.516 -2.355 1.00 0.00 H
352
+ ATOM 352 HG2 ARG A 25 1.409 -0.503 -3.566 1.00 0.00 H
353
+ ATOM 353 HG3 ARG A 25 2.930 -0.366 -3.884 1.00 0.00 H
354
+ ATOM 354 HD2 ARG A 25 2.773 -2.642 -4.861 1.00 0.00 H
355
+ ATOM 355 HD3 ARG A 25 1.225 -2.455 -4.805 1.00 0.00 H
356
+ ATOM 356 HE ARG A 25 1.363 -1.144 -6.577 1.00 0.00 H
357
+ ATOM 357 HH11 ARG A 25 4.513 -1.717 -5.757 1.00 0.00 H
358
+ ATOM 358 HH12 ARG A 25 5.090 -0.782 -6.763 1.00 0.00 H
359
+ ATOM 359 HH21 ARG A 25 2.330 0.455 -7.891 1.00 0.00 H
360
+ ATOM 360 HH22 ARG A 25 3.814 0.488 -8.010 1.00 0.00 H
361
+ ATOM 361 C LYS A 26 1.752 -4.067 2.118 1.00 0.00 C
362
+ ATOM 362 CA LYS A 26 2.735 -2.913 2.323 1.00 0.00 C
363
+ ATOM 363 CB LYS A 26 2.546 -2.343 3.745 1.00 0.00 C
364
+ ATOM 364 CD LYS A 26 3.540 -0.982 5.623 1.00 0.00 C
365
+ ATOM 365 CE LYS A 26 4.813 -0.452 6.286 1.00 0.00 C
366
+ ATOM 366 CG LYS A 26 3.839 -1.774 4.343 1.00 0.00 C
367
+ ATOM 367 N LYS A 26 2.572 -1.878 1.267 1.00 0.00 N
368
+ ATOM 368 NZ LYS A 26 5.533 -1.508 7.036 1.00 0.00 N
369
+ ATOM 369 O LYS A 26 0.590 -3.929 2.500 1.00 0.00 O
370
+ ATOM 370 H LYS A 26 2.205 -1.150 1.541 1.00 0.00 H
371
+ ATOM 371 HA LYS A 26 3.646 -3.237 2.242 1.00 0.00 H
372
+ ATOM 372 HB2 LYS A 26 1.873 -1.645 3.721 1.00 0.00 H
373
+ ATOM 373 HB3 LYS A 26 2.208 -3.043 4.326 1.00 0.00 H
374
+ ATOM 374 HG2 LYS A 26 4.455 -2.497 4.540 1.00 0.00 H
375
+ ATOM 375 HG3 LYS A 26 4.275 -1.199 3.695 1.00 0.00 H
376
+ ATOM 376 HD2 LYS A 26 2.954 -0.239 5.412 1.00 0.00 H
377
+ ATOM 377 HD3 LYS A 26 3.064 -1.550 6.249 1.00 0.00 H
378
+ ATOM 378 HE2 LYS A 26 5.399 -0.082 5.608 1.00 0.00 H
379
+ ATOM 379 HE3 LYS A 26 4.584 0.272 6.889 1.00 0.00 H
380
+ ATOM 380 HZ1 LYS A 26 6.376 -1.255 7.170 1.00 0.00 H
381
+ ATOM 381 HZ2 LYS A 26 5.135 -1.639 7.821 1.00 0.00 H
382
+ ATOM 382 HZ3 LYS A 26 5.521 -2.265 6.568 1.00 0.00 H
383
+ ATOM 383 C MET A 27 1.455 -7.233 2.746 1.00 0.00 C
384
+ ATOM 384 CA MET A 27 1.407 -6.418 1.443 1.00 0.00 C
385
+ ATOM 385 CB MET A 27 1.871 -7.292 0.268 1.00 0.00 C
386
+ ATOM 386 CE MET A 27 -0.033 -7.663 -3.444 1.00 0.00 C
387
+ ATOM 387 CG MET A 27 0.940 -7.124 -0.936 1.00 0.00 C
388
+ ATOM 388 N MET A 27 2.201 -5.183 1.530 1.00 0.00 N
389
+ ATOM 389 O MET A 27 2.524 -7.667 3.173 1.00 0.00 O
390
+ ATOM 390 SD MET A 27 1.154 -8.341 -2.257 1.00 0.00 S
391
+ ATOM 391 H MET A 27 2.979 -5.245 1.169 1.00 0.00 H
392
+ ATOM 392 HA MET A 27 0.488 -6.145 1.294 1.00 0.00 H
393
+ ATOM 393 HB2 MET A 27 2.777 -7.051 0.018 1.00 0.00 H
394
+ ATOM 394 HB3 MET A 27 1.890 -8.223 0.540 1.00 0.00 H
395
+ ATOM 395 HG2 MET A 27 0.022 -7.165 -0.624 1.00 0.00 H
396
+ ATOM 396 HG3 MET A 27 1.074 -6.238 -1.308 1.00 0.00 H
397
+ ATOM 397 HE1 MET A 27 -0.045 -8.216 -4.241 1.00 0.00 H
398
+ ATOM 398 HE2 MET A 27 -0.918 -7.650 -3.046 1.00 0.00 H
399
+ ATOM 399 HE3 MET A 27 0.227 -6.759 -3.682 1.00 0.00 H
400
+ ATOM 400 C TRP A 28 -1.331 -9.016 4.496 1.00 0.00 C
401
+ ATOM 401 CA TRP A 28 0.095 -8.419 4.462 1.00 0.00 C
402
+ ATOM 402 CB TRP A 28 0.577 -7.759 5.771 1.00 0.00 C
403
+ ATOM 403 CD1 TRP A 28 -1.217 -5.956 6.102 1.00 0.00 C
404
+ ATOM 404 CD2 TRP A 28 0.823 -5.318 6.788 1.00 0.00 C
405
+ ATOM 405 CE2 TRP A 28 -0.069 -4.257 7.109 1.00 0.00 C
406
+ ATOM 406 CE3 TRP A 28 2.176 -5.138 7.160 1.00 0.00 C
407
+ ATOM 407 CG TRP A 28 0.063 -6.402 6.167 1.00 0.00 C
408
+ ATOM 408 CH2 TRP A 28 1.681 -2.972 8.175 1.00 0.00 C
409
+ ATOM 409 CZ2 TRP A 28 0.337 -3.097 7.781 1.00 0.00 C
410
+ ATOM 410 CZ3 TRP A 28 2.598 -3.991 7.854 1.00 0.00 C
411
+ ATOM 411 N TRP A 28 0.282 -7.492 3.336 1.00 0.00 N
412
+ ATOM 412 NE1 TRP A 28 -1.289 -4.690 6.648 1.00 0.00 N
413
+ ATOM 413 O TRP A 28 -1.851 -9.449 3.462 1.00 0.00 O
414
+ ATOM 414 H TRP A 28 -0.451 -7.120 3.083 1.00 0.00 H
415
+ ATOM 415 HA TRP A 28 0.656 -9.201 4.340 1.00 0.00 H
416
+ ATOM 416 HB2 TRP A 28 0.367 -8.369 6.495 1.00 0.00 H
417
+ ATOM 417 HB3 TRP A 28 1.544 -7.698 5.723 1.00 0.00 H
418
+ ATOM 418 HD1 TRP A 28 -1.934 -6.429 5.745 1.00 0.00 H
419
+ ATOM 419 HE1 TRP A 28 -2.012 -4.227 6.694 1.00 0.00 H
420
+ ATOM 420 HE3 TRP A 28 2.799 -5.792 6.941 1.00 0.00 H
421
+ ATOM 421 HZ2 TRP A 28 -0.273 -2.420 7.964 1.00 0.00 H
422
+ ATOM 422 HZ3 TRP A 28 3.490 -3.904 8.103 1.00 0.00 H
423
+ ATOM 423 HH2 TRP A 28 1.963 -2.221 8.645 1.00 0.00 H
424
+ ATOM 424 C CYS A 29 -4.060 -8.757 6.929 1.00 0.00 C
425
+ ATOM 425 CA CYS A 29 -3.356 -9.552 5.820 1.00 0.00 C
426
+ ATOM 426 CB CYS A 29 -3.442 -11.065 6.087 1.00 0.00 C
427
+ ATOM 427 N CYS A 29 -1.960 -9.137 5.672 1.00 0.00 N
428
+ ATOM 428 O CYS A 29 -3.405 -8.080 7.720 1.00 0.00 O
429
+ ATOM 429 SG CYS A 29 -4.800 -11.858 5.191 1.00 0.00 S
430
+ ATOM 430 H CYS A 29 -1.574 -8.975 6.423 1.00 0.00 H
431
+ ATOM 431 HA CYS A 29 -3.816 -9.361 4.988 1.00 0.00 H
432
+ ATOM 432 HB2 CYS A 29 -2.604 -11.482 5.832 1.00 0.00 H
433
+ ATOM 433 HB3 CYS A 29 -3.556 -11.216 7.038 1.00 0.00 H
434
+ ATOM 434 C ASP A 30 -6.057 -9.295 9.326 1.00 0.00 C
435
+ ATOM 435 CA ASP A 30 -6.213 -8.375 8.094 1.00 0.00 C
436
+ ATOM 436 CB ASP A 30 -7.670 -8.325 7.581 1.00 0.00 C
437
+ ATOM 437 CG ASP A 30 -8.603 -7.434 8.404 1.00 0.00 C
438
+ ATOM 438 N ASP A 30 -5.387 -8.869 6.988 1.00 0.00 N
439
+ ATOM 439 O ASP A 30 -5.673 -10.458 9.189 1.00 0.00 O
440
+ ATOM 440 OD1 ASP A 30 -9.292 -6.596 7.786 1.00 0.00 O
441
+ ATOM 441 OD2 ASP A 30 -8.655 -7.640 9.637 1.00 0.00 O
442
+ ATOM 442 H ASP A 30 -5.847 -9.246 6.367 1.00 0.00 H
443
+ ATOM 443 HA ASP A 30 -5.939 -7.489 8.379 1.00 0.00 H
444
+ ATOM 444 HB2 ASP A 30 -7.667 -8.010 6.663 1.00 0.00 H
445
+ ATOM 445 HB3 ASP A 30 -8.028 -9.226 7.571 1.00 0.00 H
446
+ ATOM 446 C ALA A 31 -7.870 -10.692 11.378 1.00 0.00 C
447
+ ATOM 447 CA ALA A 31 -6.724 -9.702 11.665 1.00 0.00 C
448
+ ATOM 448 CB ALA A 31 -7.042 -8.819 12.876 1.00 0.00 C
449
+ ATOM 449 N ALA A 31 -6.458 -8.836 10.514 1.00 0.00 N
450
+ ATOM 450 O ALA A 31 -7.844 -11.818 11.864 1.00 0.00 O
451
+ ATOM 451 H ALA A 31 -6.585 -8.001 10.675 1.00 0.00 H
452
+ ATOM 452 HA ALA A 31 -5.938 -10.239 11.851 1.00 0.00 H
453
+ ATOM 453 HB1 ALA A 31 -7.221 -9.379 13.647 1.00 0.00 H
454
+ ATOM 454 HB2 ALA A 31 -6.285 -8.243 13.064 1.00 0.00 H
455
+ ATOM 455 HB3 ALA A 31 -7.822 -8.275 12.684 1.00 0.00 H
456
+ ATOM 456 C PHE A 32 -9.306 -12.157 8.876 1.00 0.00 C
457
+ ATOM 457 CA PHE A 32 -9.850 -11.203 9.966 1.00 0.00 C
458
+ ATOM 458 CB PHE A 32 -10.993 -10.359 9.371 1.00 0.00 C
459
+ ATOM 459 CD1 PHE A 32 -12.529 -10.102 11.375 1.00 0.00 C
460
+ ATOM 460 CD2 PHE A 32 -11.738 -8.092 10.256 1.00 0.00 C
461
+ ATOM 461 CE1 PHE A 32 -13.260 -9.310 12.280 1.00 0.00 C
462
+ ATOM 462 CE2 PHE A 32 -12.462 -7.299 11.163 1.00 0.00 C
463
+ ATOM 463 CG PHE A 32 -11.759 -9.497 10.361 1.00 0.00 C
464
+ ATOM 464 CZ PHE A 32 -13.226 -7.908 12.177 1.00 0.00 C
465
+ ATOM 465 N PHE A 32 -8.838 -10.305 10.530 1.00 0.00 N
466
+ ATOM 466 O PHE A 32 -10.011 -13.088 8.500 1.00 0.00 O
467
+ ATOM 467 H PHE A 32 -8.922 -9.492 10.263 1.00 0.00 H
468
+ ATOM 468 HA PHE A 32 -10.159 -11.764 10.694 1.00 0.00 H
469
+ ATOM 469 HB2 PHE A 32 -10.624 -9.783 8.684 1.00 0.00 H
470
+ ATOM 470 HB3 PHE A 32 -11.620 -10.956 8.934 1.00 0.00 H
471
+ ATOM 471 HD1 PHE A 32 -12.554 -11.029 11.446 1.00 0.00 H
472
+ ATOM 472 HD2 PHE A 32 -11.242 -7.687 9.582 1.00 0.00 H
473
+ ATOM 473 HE1 PHE A 32 -13.766 -9.714 12.947 1.00 0.00 H
474
+ ATOM 474 HE2 PHE A 32 -12.436 -6.372 11.093 1.00 0.00 H
475
+ ATOM 475 HZ PHE A 32 -13.707 -7.385 12.777 1.00 0.00 H
476
+ ATOM 476 C CYS A 33 -8.421 -13.116 6.136 1.00 0.00 C
477
+ ATOM 477 CA CYS A 33 -7.463 -12.436 7.138 1.00 0.00 C
478
+ ATOM 478 CB CYS A 33 -6.239 -13.287 7.508 1.00 0.00 C
479
+ ATOM 479 N CYS A 33 -8.092 -11.904 8.357 1.00 0.00 N
480
+ ATOM 480 O CYS A 33 -8.337 -14.314 5.870 1.00 0.00 O
481
+ ATOM 481 SG CYS A 33 -5.100 -13.648 6.133 1.00 0.00 S
482
+ ATOM 482 H CYS A 33 -7.562 -11.357 8.756 1.00 0.00 H
483
+ ATOM 483 HA CYS A 33 -7.159 -11.669 6.628 1.00 0.00 H
484
+ ATOM 484 HB2 CYS A 33 -5.745 -12.830 8.207 1.00 0.00 H
485
+ ATOM 485 HB3 CYS A 33 -6.548 -14.127 7.882 1.00 0.00 H
486
+ ATOM 486 C SER A 34 -9.931 -13.377 3.376 1.00 0.00 C
487
+ ATOM 487 CA SER A 34 -10.423 -12.754 4.693 1.00 0.00 C
488
+ ATOM 488 CB SER A 34 -11.306 -11.541 4.376 1.00 0.00 C
489
+ ATOM 489 N SER A 34 -9.339 -12.319 5.579 1.00 0.00 N
490
+ ATOM 490 O SER A 34 -8.823 -13.106 2.916 1.00 0.00 O
491
+ ATOM 491 OG SER A 34 -11.674 -10.870 5.567 1.00 0.00 O
492
+ ATOM 492 H SER A 34 -9.346 -11.470 5.715 1.00 0.00 H
493
+ ATOM 493 HA SER A 34 -10.915 -13.448 5.159 1.00 0.00 H
494
+ ATOM 494 HB2 SER A 34 -10.830 -10.932 3.789 1.00 0.00 H
495
+ ATOM 495 HB3 SER A 34 -12.102 -11.829 3.901 1.00 0.00 H
496
+ ATOM 496 HG SER A 34 -12.155 -10.208 5.379 1.00 0.00 H
497
+ ATOM 497 C SER A 35 -10.442 -13.928 0.200 1.00 0.00 C
498
+ ATOM 498 CA SER A 35 -10.611 -14.852 1.430 1.00 0.00 C
499
+ ATOM 499 CB SER A 35 -11.766 -15.842 1.219 1.00 0.00 C
500
+ ATOM 500 N SER A 35 -10.812 -14.140 2.708 1.00 0.00 N
501
+ ATOM 501 O SER A 35 -11.109 -14.093 -0.829 1.00 0.00 O
502
+ ATOM 502 OG SER A 35 -11.920 -16.658 2.364 1.00 0.00 O
503
+ ATOM 503 H SER A 35 -11.606 -14.265 3.015 1.00 0.00 H
504
+ ATOM 504 HA SER A 35 -9.766 -15.323 1.502 1.00 0.00 H
505
+ ATOM 505 HB2 SER A 35 -12.589 -15.358 1.044 1.00 0.00 H
506
+ ATOM 506 HB3 SER A 35 -11.591 -16.394 0.441 1.00 0.00 H
507
+ ATOM 507 HG SER A 35 -12.554 -17.195 2.242 1.00 0.00 H
508
+ ATOM 508 C ARG A 36 -7.618 -11.934 -0.938 1.00 0.00 C
509
+ ATOM 509 CA ARG A 36 -9.139 -11.933 -0.687 1.00 0.00 C
510
+ ATOM 510 CB ARG A 36 -9.629 -10.537 -0.238 1.00 0.00 C
511
+ ATOM 511 CD ARG A 36 -11.968 -10.386 -1.320 1.00 0.00 C
512
+ ATOM 512 CG ARG A 36 -11.148 -10.365 -0.024 1.00 0.00 C
513
+ ATOM 513 CZ ARG A 36 -12.506 -12.068 -3.083 1.00 0.00 C
514
+ ATOM 514 N ARG A 36 -9.543 -12.944 0.306 1.00 0.00 N
515
+ ATOM 515 NE ARG A 36 -12.077 -11.739 -1.880 1.00 0.00 N
516
+ ATOM 516 NH1 ARG A 36 -12.937 -11.156 -3.912 1.00 0.00 N
517
+ ATOM 517 NH2 ARG A 36 -12.490 -13.325 -3.455 1.00 0.00 N
518
+ ATOM 518 O ARG A 36 -7.103 -11.079 -1.656 1.00 0.00 O
519
+ ATOM 519 H ARG A 36 -9.107 -12.840 1.040 1.00 0.00 H
520
+ ATOM 520 HA ARG A 36 -9.556 -12.161 -1.532 1.00 0.00 H
521
+ ATOM 521 HB2 ARG A 36 -9.180 -10.312 0.592 1.00 0.00 H
522
+ ATOM 522 HB3 ARG A 36 -9.342 -9.889 -0.900 1.00 0.00 H
523
+ ATOM 523 HG2 ARG A 36 -11.465 -11.072 0.560 1.00 0.00 H
524
+ ATOM 524 HG3 ARG A 36 -11.307 -9.525 0.435 1.00 0.00 H
525
+ ATOM 525 HD2 ARG A 36 -12.856 -10.036 -1.146 1.00 0.00 H
526
+ ATOM 526 HD3 ARG A 36 -11.555 -9.799 -1.973 1.00 0.00 H
527
+ ATOM 527 HE ARG A 36 -11.835 -12.387 -1.368 1.00 0.00 H
528
+ ATOM 528 HH11 ARG A 36 -12.943 -10.329 -3.676 1.00 0.00 H
529
+ ATOM 529 HH12 ARG A 36 -13.214 -11.382 -4.694 1.00 0.00 H
530
+ ATOM 530 HH21 ARG A 36 -12.201 -13.929 -2.916 1.00 0.00 H
531
+ ATOM 531 HH22 ARG A 36 -12.769 -13.545 -4.238 1.00 0.00 H
532
+ ATOM 532 C GLY A 37 -4.541 -12.248 0.188 1.00 0.00 C
533
+ ATOM 533 CA GLY A 37 -5.467 -13.140 -0.638 1.00 0.00 C
534
+ ATOM 534 N GLY A 37 -6.887 -12.900 -0.371 1.00 0.00 N
535
+ ATOM 535 O GLY A 37 -3.950 -12.709 1.169 1.00 0.00 O
536
+ ATOM 536 H GLY A 37 -7.218 -13.452 0.199 1.00 0.00 H
537
+ ATOM 537 HA2 GLY A 37 -5.261 -14.070 -0.452 1.00 0.00 H
538
+ ATOM 538 HA3 GLY A 37 -5.292 -12.993 -1.581 1.00 0.00 H
539
+ ATOM 539 C LYS A 38 -4.112 -8.665 0.633 1.00 0.00 C
540
+ ATOM 540 CA LYS A 38 -3.451 -10.019 0.396 1.00 0.00 C
541
+ ATOM 541 CB LYS A 38 -2.166 -9.880 -0.459 1.00 0.00 C
542
+ ATOM 542 CD LYS A 38 -0.791 -11.903 0.398 1.00 0.00 C
543
+ ATOM 543 CE LYS A 38 -0.577 -12.390 1.839 1.00 0.00 C
544
+ ATOM 544 CG LYS A 38 -0.891 -10.373 0.253 1.00 0.00 C
545
+ ATOM 545 N LYS A 38 -4.385 -10.979 -0.213 1.00 0.00 N
546
+ ATOM 546 NZ LYS A 38 -1.751 -12.131 2.704 1.00 0.00 N
547
+ ATOM 547 O LYS A 38 -4.686 -8.075 -0.284 1.00 0.00 O
548
+ ATOM 548 H LYS A 38 -4.833 -10.644 -0.866 1.00 0.00 H
549
+ ATOM 549 HA LYS A 38 -3.195 -10.367 1.264 1.00 0.00 H
550
+ ATOM 550 HB2 LYS A 38 -2.280 -10.379 -1.283 1.00 0.00 H
551
+ ATOM 551 HB3 LYS A 38 -2.050 -8.949 -0.705 1.00 0.00 H
552
+ ATOM 552 HG2 LYS A 38 -0.117 -10.055 -0.237 1.00 0.00 H
553
+ ATOM 553 HG3 LYS A 38 -0.852 -9.973 1.136 1.00 0.00 H
554
+ ATOM 554 HD2 LYS A 38 -1.603 -12.304 0.050 1.00 0.00 H
555
+ ATOM 555 HD3 LYS A 38 -0.058 -12.222 -0.152 1.00 0.00 H
556
+ ATOM 556 HE2 LYS A 38 -0.388 -13.341 1.831 1.00 0.00 H
557
+ ATOM 557 HE3 LYS A 38 0.201 -11.949 2.214 1.00 0.00 H
558
+ ATOM 558 HZ1 LYS A 38 -1.653 -12.564 3.475 1.00 0.00 H
559
+ ATOM 559 HZ2 LYS A 38 -1.817 -11.257 2.861 1.00 0.00 H
560
+ ATOM 560 HZ3 LYS A 38 -2.489 -12.416 2.296 1.00 0.00 H
561
+ ATOM 561 C VAL A 39 -3.060 -5.935 1.807 1.00 0.00 C
562
+ ATOM 562 CA VAL A 39 -4.280 -6.766 2.202 1.00 0.00 C
563
+ ATOM 563 CB VAL A 39 -4.595 -6.628 3.707 1.00 0.00 C
564
+ ATOM 564 CG1 VAL A 39 -4.659 -5.175 4.192 1.00 0.00 C
565
+ ATOM 565 CG2 VAL A 39 -5.948 -7.287 4.004 1.00 0.00 C
566
+ ATOM 566 N VAL A 39 -3.998 -8.166 1.864 1.00 0.00 N
567
+ ATOM 567 O VAL A 39 -1.930 -6.398 1.949 1.00 0.00 O
568
+ ATOM 568 H VAL A 39 -3.751 -8.638 2.539 1.00 0.00 H
569
+ ATOM 569 HA VAL A 39 -5.060 -6.448 1.720 1.00 0.00 H
570
+ ATOM 570 HB VAL A 39 -3.866 -7.062 4.178 1.00 0.00 H
571
+ ATOM 571 HG11 VAL A 39 -4.860 -5.159 5.141 1.00 0.00 H
572
+ ATOM 572 HG12 VAL A 39 -3.805 -4.743 4.035 1.00 0.00 H
573
+ ATOM 573 HG13 VAL A 39 -5.353 -4.702 3.707 1.00 0.00 H
574
+ ATOM 574 HG21 VAL A 39 -6.149 -7.202 4.949 1.00 0.00 H
575
+ ATOM 575 HG22 VAL A 39 -6.642 -6.850 3.486 1.00 0.00 H
576
+ ATOM 576 HG23 VAL A 39 -5.910 -8.226 3.765 1.00 0.00 H
577
+ ATOM 577 C VAL A 40 -2.496 -2.411 1.527 1.00 0.00 C
578
+ ATOM 578 CA VAL A 40 -2.242 -3.779 0.894 1.00 0.00 C
579
+ ATOM 579 CB VAL A 40 -2.145 -3.666 -0.639 1.00 0.00 C
580
+ ATOM 580 CG1 VAL A 40 -0.814 -3.002 -1.034 1.00 0.00 C
581
+ ATOM 581 CG2 VAL A 40 -2.251 -5.011 -1.373 1.00 0.00 C
582
+ ATOM 582 N VAL A 40 -3.294 -4.709 1.321 1.00 0.00 N
583
+ ATOM 583 O VAL A 40 -3.519 -1.788 1.222 1.00 0.00 O
584
+ ATOM 584 H VAL A 40 -4.087 -4.390 1.229 1.00 0.00 H
585
+ ATOM 585 HA VAL A 40 -1.389 -4.127 1.196 1.00 0.00 H
586
+ ATOM 586 HB VAL A 40 -2.906 -3.129 -0.910 1.00 0.00 H
587
+ ATOM 587 HG11 VAL A 40 -0.760 -2.934 -2.000 1.00 0.00 H
588
+ ATOM 588 HG12 VAL A 40 -0.767 -2.115 -0.645 1.00 0.00 H
589
+ ATOM 589 HG13 VAL A 40 -0.075 -3.538 -0.706 1.00 0.00 H
590
+ ATOM 590 HG21 VAL A 40 -2.182 -4.864 -2.329 1.00 0.00 H
591
+ ATOM 591 HG22 VAL A 40 -1.533 -5.595 -1.083 1.00 0.00 H
592
+ ATOM 592 HG23 VAL A 40 -3.105 -5.424 -1.170 1.00 0.00 H
593
+ ATOM 593 C GLU A 41 -0.822 0.427 2.639 1.00 0.00 C
594
+ ATOM 594 CA GLU A 41 -1.752 -0.686 3.150 1.00 0.00 C
595
+ ATOM 595 CB GLU A 41 -1.676 -0.932 4.665 1.00 0.00 C
596
+ ATOM 596 CD GLU A 41 -3.070 -1.722 6.659 1.00 0.00 C
597
+ ATOM 597 CG GLU A 41 -2.998 -1.562 5.139 1.00 0.00 C
598
+ ATOM 598 N GLU A 41 -1.593 -1.943 2.394 1.00 0.00 N
599
+ ATOM 599 O GLU A 41 0.268 0.658 3.170 1.00 0.00 O
600
+ ATOM 600 OE1 GLU A 41 -2.988 -0.695 7.363 1.00 0.00 O
601
+ ATOM 601 OE2 GLU A 41 -3.213 -2.888 7.093 1.00 0.00 O
602
+ ATOM 602 H GLU A 41 -0.856 -2.352 2.565 1.00 0.00 H
603
+ ATOM 603 HA GLU A 41 -2.646 -0.348 2.984 1.00 0.00 H
604
+ ATOM 604 HB2 GLU A 41 -0.932 -1.519 4.872 1.00 0.00 H
605
+ ATOM 605 HB3 GLU A 41 -1.517 -0.097 5.132 1.00 0.00 H
606
+ ATOM 606 HG2 GLU A 41 -3.739 -1.011 4.841 1.00 0.00 H
607
+ ATOM 607 HG3 GLU A 41 -3.105 -2.431 4.721 1.00 0.00 H
608
+ ATOM 608 C LEU A 42 -0.309 3.399 1.647 1.00 0.00 C
609
+ ATOM 609 CA LEU A 42 -0.579 2.135 0.801 1.00 0.00 C
610
+ ATOM 610 CB LEU A 42 -1.460 2.502 -0.416 1.00 0.00 C
611
+ ATOM 611 CD1 LEU A 42 -2.984 1.840 -2.311 1.00 0.00 C
612
+ ATOM 612 CD2 LEU A 42 -0.759 0.787 -2.170 1.00 0.00 C
613
+ ATOM 613 CG LEU A 42 -1.902 1.352 -1.344 1.00 0.00 C
614
+ ATOM 614 N LEU A 42 -1.271 1.096 1.569 1.00 0.00 N
615
+ ATOM 615 O LEU A 42 -1.068 3.698 2.569 1.00 0.00 O
616
+ ATOM 616 H LEU A 42 -2.054 0.938 1.249 1.00 0.00 H
617
+ ATOM 617 HA LEU A 42 0.283 1.791 0.518 1.00 0.00 H
618
+ ATOM 618 HB2 LEU A 42 -2.258 2.945 -0.086 1.00 0.00 H
619
+ ATOM 619 HB3 LEU A 42 -0.977 3.150 -0.951 1.00 0.00 H
620
+ ATOM 620 HG LEU A 42 -2.238 0.651 -0.764 1.00 0.00 H
621
+ ATOM 621 HD11 LEU A 42 -3.255 1.110 -2.889 1.00 0.00 H
622
+ ATOM 622 HD12 LEU A 42 -3.751 2.154 -1.807 1.00 0.00 H
623
+ ATOM 623 HD13 LEU A 42 -2.633 2.566 -2.850 1.00 0.00 H
624
+ ATOM 624 HD21 LEU A 42 -1.090 0.070 -2.733 1.00 0.00 H
625
+ ATOM 625 HD22 LEU A 42 -0.384 1.488 -2.726 1.00 0.00 H
626
+ ATOM 626 HD23 LEU A 42 -0.072 0.442 -1.579 1.00 0.00 H
627
+ ATOM 627 C GLY A 43 2.433 6.032 1.556 1.00 0.00 C
628
+ ATOM 628 CA GLY A 43 1.117 5.388 2.028 1.00 0.00 C
629
+ ATOM 629 N GLY A 43 0.725 4.177 1.289 1.00 0.00 N
630
+ ATOM 630 O GLY A 43 2.973 5.659 0.516 1.00 0.00 O
631
+ ATOM 631 H GLY A 43 1.221 4.014 0.606 1.00 0.00 H
632
+ ATOM 632 HA2 GLY A 43 0.405 6.043 1.952 1.00 0.00 H
633
+ ATOM 633 HA3 GLY A 43 1.199 5.166 2.969 1.00 0.00 H
634
+ ATOM 634 C CYS A 44 5.474 6.978 2.226 1.00 0.00 C
635
+ ATOM 635 CA CYS A 44 4.165 7.788 2.122 1.00 0.00 C
636
+ ATOM 636 CB CYS A 44 4.178 8.943 3.148 1.00 0.00 C
637
+ ATOM 637 N CYS A 44 2.939 6.998 2.343 1.00 0.00 N
638
+ ATOM 638 O CYS A 44 5.610 6.147 3.122 1.00 0.00 O
639
+ ATOM 639 SG CYS A 44 4.652 8.544 4.863 1.00 0.00 S
640
+ ATOM 640 H CYS A 44 2.545 7.224 3.073 1.00 0.00 H
641
+ ATOM 641 HA CYS A 44 4.138 8.112 1.208 1.00 0.00 H
642
+ ATOM 642 HB2 CYS A 44 4.784 9.626 2.821 1.00 0.00 H
643
+ ATOM 643 HB3 CYS A 44 3.291 9.336 3.167 1.00 0.00 H
644
+ ATOM 644 C ALA A 45 8.936 7.561 0.942 1.00 0.00 C
645
+ ATOM 645 CA ALA A 45 7.805 6.648 1.454 1.00 0.00 C
646
+ ATOM 646 CB ALA A 45 7.812 5.318 0.691 1.00 0.00 C
647
+ ATOM 647 N ALA A 45 6.465 7.241 1.357 1.00 0.00 N
648
+ ATOM 648 O ALA A 45 8.733 8.411 0.072 1.00 0.00 O
649
+ ATOM 649 H ALA A 45 6.373 7.775 0.689 1.00 0.00 H
650
+ ATOM 650 HA ALA A 45 7.988 6.512 2.397 1.00 0.00 H
651
+ ATOM 651 HB1 ALA A 45 8.693 4.917 0.748 1.00 0.00 H
652
+ ATOM 652 HB2 ALA A 45 7.158 4.718 1.081 1.00 0.00 H
653
+ ATOM 653 HB3 ALA A 45 7.590 5.477 -0.240 1.00 0.00 H
654
+ ATOM 654 C ALA A 46 12.312 6.894 0.298 1.00 0.00 C
655
+ ATOM 655 CA ALA A 46 11.418 7.921 1.019 1.00 0.00 C
656
+ ATOM 656 CB ALA A 46 12.146 8.487 2.246 1.00 0.00 C
657
+ ATOM 657 N ALA A 46 10.148 7.330 1.462 1.00 0.00 N
658
+ ATOM 658 O ALA A 46 13.034 7.234 -0.633 1.00 0.00 O
659
+ ATOM 659 H ALA A 46 10.256 6.791 2.123 1.00 0.00 H
660
+ ATOM 660 HA ALA A 46 11.226 8.626 0.381 1.00 0.00 H
661
+ ATOM 661 HB1 ALA A 46 12.988 8.881 1.970 1.00 0.00 H
662
+ ATOM 662 HB2 ALA A 46 11.594 9.165 2.666 1.00 0.00 H
663
+ ATOM 663 HB3 ALA A 46 12.317 7.772 2.879 1.00 0.00 H
664
+ ATOM 664 C THR A 47 11.817 3.288 0.149 1.00 0.00 C
665
+ ATOM 665 CA THR A 47 12.833 4.437 0.090 1.00 0.00 C
666
+ ATOM 666 CB THR A 47 14.128 4.032 0.826 1.00 0.00 C
667
+ ATOM 667 CG2 THR A 47 15.197 5.127 0.834 1.00 0.00 C
668
+ ATOM 668 N THR A 47 12.225 5.623 0.703 1.00 0.00 N
669
+ ATOM 669 O THR A 47 10.845 3.384 0.897 1.00 0.00 O
670
+ ATOM 670 OG1 THR A 47 13.850 3.706 2.169 1.00 0.00 O
671
+ ATOM 671 H THR A 47 11.770 5.416 1.403 1.00 0.00 H
672
+ ATOM 672 HA THR A 47 13.067 4.637 -0.830 1.00 0.00 H
673
+ ATOM 673 HB THR A 47 14.473 3.270 0.335 1.00 0.00 H
674
+ ATOM 674 HG1 THR A 47 14.571 3.620 2.592 1.00 0.00 H
675
+ ATOM 675 HG21 THR A 47 15.981 4.811 1.309 1.00 0.00 H
676
+ ATOM 676 HG22 THR A 47 15.440 5.349 -0.078 1.00 0.00 H
677
+ ATOM 677 HG23 THR A 47 14.848 5.917 1.276 1.00 0.00 H
678
+ ATOM 678 C CYS A 48 11.236 0.118 0.465 1.00 0.00 C
679
+ ATOM 679 CA CYS A 48 11.073 1.091 -0.726 1.00 0.00 C
680
+ ATOM 680 CB CYS A 48 11.234 0.401 -2.085 1.00 0.00 C
681
+ ATOM 681 N CYS A 48 12.006 2.221 -0.638 1.00 0.00 N
682
+ ATOM 682 O CYS A 48 12.203 -0.648 0.469 1.00 0.00 O
683
+ ATOM 683 SG CYS A 48 10.828 1.506 -3.466 1.00 0.00 S
684
+ ATOM 684 H CYS A 48 12.695 2.134 -1.145 1.00 0.00 H
685
+ ATOM 685 HA CYS A 48 10.164 1.424 -0.665 1.00 0.00 H
686
+ ATOM 686 HB2 CYS A 48 12.147 0.088 -2.181 1.00 0.00 H
687
+ ATOM 687 HB3 CYS A 48 10.661 -0.381 -2.119 1.00 0.00 H
688
+ ATOM 688 C PRO A 49 10.637 -2.065 2.844 1.00 0.00 C
689
+ ATOM 689 CA PRO A 49 10.563 -0.521 2.798 1.00 0.00 C
690
+ ATOM 690 CB PRO A 49 9.414 -0.031 3.696 1.00 0.00 C
691
+ ATOM 691 CD PRO A 49 9.106 0.892 1.543 1.00 0.00 C
692
+ ATOM 692 CG PRO A 49 8.884 1.221 3.010 1.00 0.00 C
693
+ ATOM 693 N PRO A 49 10.352 0.126 1.489 1.00 0.00 N
694
+ ATOM 694 O PRO A 49 10.482 -2.629 3.929 1.00 0.00 O
695
+ ATOM 695 HA PRO A 49 11.453 -0.266 3.087 1.00 0.00 H
696
+ ATOM 696 HB2 PRO A 49 8.722 -0.705 3.780 1.00 0.00 H
697
+ ATOM 697 HB3 PRO A 49 9.728 0.166 4.592 1.00 0.00 H
698
+ ATOM 698 HG2 PRO A 49 7.948 1.376 3.210 1.00 0.00 H
699
+ ATOM 699 HG3 PRO A 49 9.368 2.017 3.281 1.00 0.00 H
700
+ ATOM 700 HD2 PRO A 49 8.365 0.377 1.186 1.00 0.00 H
701
+ ATOM 701 HD3 PRO A 49 9.172 1.701 1.011 1.00 0.00 H
702
+ ATOM 702 C SER A 50 11.422 -5.029 2.670 1.00 0.00 C
703
+ ATOM 703 CA SER A 50 10.666 -4.226 1.605 1.00 0.00 C
704
+ ATOM 704 CB SER A 50 11.079 -4.716 0.213 1.00 0.00 C
705
+ ATOM 705 N SER A 50 10.830 -2.769 1.720 1.00 0.00 N
706
+ ATOM 706 O SER A 50 12.556 -4.715 3.050 1.00 0.00 O
707
+ ATOM 707 OG SER A 50 10.044 -4.455 -0.715 1.00 0.00 O
708
+ ATOM 708 H SER A 50 11.067 -2.399 0.981 1.00 0.00 H
709
+ ATOM 709 HA SER A 50 9.720 -4.385 1.752 1.00 0.00 H
710
+ ATOM 710 HB2 SER A 50 11.895 -4.271 -0.066 1.00 0.00 H
711
+ ATOM 711 HB3 SER A 50 11.269 -5.667 0.239 1.00 0.00 H
712
+ ATOM 712 HG SER A 50 9.850 -3.638 -0.697 1.00 0.00 H
713
+ ATOM 713 C LYS A 51 11.494 -8.438 3.111 1.00 0.00 C
714
+ ATOM 714 CA LYS A 51 11.347 -7.165 3.966 1.00 0.00 C
715
+ ATOM 715 CB LYS A 51 10.463 -7.345 5.222 1.00 0.00 C
716
+ ATOM 716 CD LYS A 51 11.363 -5.632 6.969 1.00 0.00 C
717
+ ATOM 717 CE LYS A 51 12.514 -4.898 6.268 1.00 0.00 C
718
+ ATOM 718 CG LYS A 51 10.198 -6.075 6.065 1.00 0.00 C
719
+ ATOM 719 N LYS A 51 10.785 -6.109 3.124 1.00 0.00 N
720
+ ATOM 720 NZ LYS A 51 12.145 -3.530 5.835 1.00 0.00 N
721
+ ATOM 721 O LYS A 51 11.591 -8.357 1.887 1.00 0.00 O
722
+ ATOM 722 H LYS A 51 9.958 -6.253 2.935 1.00 0.00 H
723
+ ATOM 723 HA LYS A 51 12.231 -6.938 4.293 1.00 0.00 H
724
+ ATOM 724 HB2 LYS A 51 9.608 -7.708 4.942 1.00 0.00 H
725
+ ATOM 725 HB3 LYS A 51 10.879 -8.008 5.794 1.00 0.00 H
726
+ ATOM 726 HG2 LYS A 51 9.978 -5.346 5.464 1.00 0.00 H
727
+ ATOM 727 HG3 LYS A 51 9.418 -6.230 6.620 1.00 0.00 H
728
+ ATOM 728 HD2 LYS A 51 11.009 -5.054 7.663 1.00 0.00 H
729
+ ATOM 729 HD3 LYS A 51 11.724 -6.417 7.410 1.00 0.00 H
730
+ ATOM 730 HE2 LYS A 51 13.274 -4.848 6.869 1.00 0.00 H
731
+ ATOM 731 HE3 LYS A 51 12.797 -5.412 5.495 1.00 0.00 H
732
+ ATOM 732 HZ1 LYS A 51 12.883 -3.045 5.721 1.00 0.00 H
733
+ ATOM 733 HZ2 LYS A 51 11.697 -3.572 5.067 1.00 0.00 H
734
+ ATOM 734 HZ3 LYS A 51 11.634 -3.150 6.456 1.00 0.00 H
735
+ ATOM 735 C LYS A 52 10.874 -12.012 3.665 1.00 0.00 C
736
+ ATOM 736 CA LYS A 52 11.803 -10.909 3.116 1.00 0.00 C
737
+ ATOM 737 CB LYS A 52 13.285 -11.346 3.104 1.00 0.00 C
738
+ ATOM 738 CD LYS A 52 14.768 -9.264 2.636 1.00 0.00 C
739
+ ATOM 739 CE LYS A 52 14.802 -8.140 1.589 1.00 0.00 C
740
+ ATOM 740 CG LYS A 52 14.135 -10.558 2.086 1.00 0.00 C
741
+ ATOM 741 N LYS A 52 11.629 -9.599 3.759 1.00 0.00 N
742
+ ATOM 742 NZ LYS A 52 15.604 -8.506 0.399 1.00 0.00 N
743
+ ATOM 743 O LYS A 52 10.269 -12.683 2.836 1.00 0.00 O
744
+ ATOM 744 H LYS A 52 11.622 -9.648 4.618 1.00 0.00 H
745
+ ATOM 745 HA LYS A 52 11.523 -10.784 2.196 1.00 0.00 H
746
+ ATOM 746 HB2 LYS A 52 13.659 -11.228 3.991 1.00 0.00 H
747
+ ATOM 747 HB3 LYS A 52 13.337 -12.292 2.898 1.00 0.00 H
748
+ ATOM 748 HG2 LYS A 52 14.842 -11.135 1.759 1.00 0.00 H
749
+ ATOM 749 HG3 LYS A 52 13.578 -10.332 1.325 1.00 0.00 H
750
+ ATOM 750 HD2 LYS A 52 14.267 -8.966 3.411 1.00 0.00 H
751
+ ATOM 751 HD3 LYS A 52 15.671 -9.451 2.936 1.00 0.00 H
752
+ ATOM 752 HE2 LYS A 52 13.896 -7.929 1.314 1.00 0.00 H
753
+ ATOM 753 HE3 LYS A 52 15.170 -7.337 1.991 1.00 0.00 H
754
+ ATOM 754 HZ1 LYS A 52 15.528 -7.869 -0.218 1.00 0.00 H
755
+ ATOM 755 HZ2 LYS A 52 16.459 -8.593 0.632 1.00 0.00 H
756
+ ATOM 756 HZ3 LYS A 52 15.308 -9.277 0.067 1.00 0.00 H
757
+ ATOM 757 C PRO A 53 8.357 -13.117 5.334 1.00 0.00 C
758
+ ATOM 758 CA PRO A 53 9.875 -13.323 5.489 1.00 0.00 C
759
+ ATOM 759 CB PRO A 53 10.278 -13.513 6.956 1.00 0.00 C
760
+ ATOM 760 CD PRO A 53 11.416 -11.589 6.100 1.00 0.00 C
761
+ ATOM 761 CG PRO A 53 10.784 -12.137 7.376 1.00 0.00 C
762
+ ATOM 762 N PRO A 53 10.705 -12.219 4.990 1.00 0.00 N
763
+ ATOM 763 O PRO A 53 7.617 -14.086 5.486 1.00 0.00 O
764
+ ATOM 764 HA PRO A 53 10.039 -14.114 4.952 1.00 0.00 H
765
+ ATOM 765 HB2 PRO A 53 9.525 -13.796 7.498 1.00 0.00 H
766
+ ATOM 766 HB3 PRO A 53 10.966 -14.190 7.051 1.00 0.00 H
767
+ ATOM 767 HG2 PRO A 53 10.062 -11.570 7.689 1.00 0.00 H
768
+ ATOM 768 HG3 PRO A 53 11.430 -12.198 8.097 1.00 0.00 H
769
+ ATOM 769 HD2 PRO A 53 11.334 -10.623 6.060 1.00 0.00 H
770
+ ATOM 770 HD3 PRO A 53 12.363 -11.795 6.066 1.00 0.00 H
771
+ ATOM 771 C TYR A 54 6.266 -10.341 3.883 1.00 0.00 C
772
+ ATOM 772 CA TYR A 54 6.470 -11.632 4.702 1.00 0.00 C
773
+ ATOM 773 CB TYR A 54 5.608 -11.621 5.989 1.00 0.00 C
774
+ ATOM 774 CD1 TYR A 54 6.967 -10.326 7.705 1.00 0.00 C
775
+ ATOM 775 CD2 TYR A 54 4.866 -9.379 6.906 1.00 0.00 C
776
+ ATOM 776 CE1 TYR A 54 7.222 -9.153 8.441 1.00 0.00 C
777
+ ATOM 777 CE2 TYR A 54 5.108 -8.217 7.658 1.00 0.00 C
778
+ ATOM 778 CG TYR A 54 5.810 -10.426 6.907 1.00 0.00 C
779
+ ATOM 779 CZ TYR A 54 6.302 -8.083 8.393 1.00 0.00 C
780
+ ATOM 780 N TYR A 54 7.882 -11.896 5.026 1.00 0.00 N
781
+ ATOM 781 O TYR A 54 5.581 -10.366 2.865 1.00 0.00 O
782
+ ATOM 782 OH TYR A 54 6.597 -6.892 8.981 1.00 0.00 O
783
+ ATOM 783 H TYR A 54 8.377 -11.194 5.000 1.00 0.00 H
784
+ ATOM 784 HA TYR A 54 6.174 -12.360 4.133 1.00 0.00 H
785
+ ATOM 785 HB2 TYR A 54 4.673 -11.657 5.733 1.00 0.00 H
786
+ ATOM 786 HB3 TYR A 54 5.796 -12.429 6.491 1.00 0.00 H
787
+ ATOM 787 HD1 TYR A 54 7.565 -11.037 7.746 1.00 0.00 H
788
+ ATOM 788 HD2 TYR A 54 4.084 -9.457 6.408 1.00 0.00 H
789
+ ATOM 789 HE1 TYR A 54 7.993 -9.083 8.956 1.00 0.00 H
790
+ ATOM 790 HE2 TYR A 54 4.477 -7.534 7.670 1.00 0.00 H
791
+ ATOM 791 HH TYR A 54 6.025 -6.319 8.756 1.00 0.00 H
792
+ ATOM 792 C GLU A 55 7.147 -7.542 2.471 1.00 0.00 C
793
+ ATOM 793 CA GLU A 55 6.492 -7.873 3.827 1.00 0.00 C
794
+ ATOM 794 CB GLU A 55 6.805 -6.808 4.907 1.00 0.00 C
795
+ ATOM 795 CD GLU A 55 5.967 -4.856 6.263 1.00 0.00 C
796
+ ATOM 796 CG GLU A 55 5.618 -5.875 5.175 1.00 0.00 C
797
+ ATOM 797 N GLU A 55 6.827 -9.210 4.334 1.00 0.00 N
798
+ ATOM 798 O GLU A 55 8.253 -7.000 2.400 1.00 0.00 O
799
+ ATOM 799 OE1 GLU A 55 5.822 -5.179 7.463 1.00 0.00 O
800
+ ATOM 800 OE2 GLU A 55 6.381 -3.726 5.912 1.00 0.00 O
801
+ ATOM 801 H GLU A 55 7.423 -9.200 4.954 1.00 0.00 H
802
+ ATOM 802 HA GLU A 55 5.539 -7.864 3.645 1.00 0.00 H
803
+ ATOM 803 HB2 GLU A 55 7.056 -7.253 5.732 1.00 0.00 H
804
+ ATOM 804 HB3 GLU A 55 7.569 -6.281 4.625 1.00 0.00 H
805
+ ATOM 805 HG2 GLU A 55 5.373 -5.412 4.358 1.00 0.00 H
806
+ ATOM 806 HG3 GLU A 55 4.846 -6.396 5.448 1.00 0.00 H
807
+ ATOM 807 C GLU A 56 6.239 -5.622 0.343 1.00 0.00 C
808
+ ATOM 808 CA GLU A 56 6.629 -7.090 0.120 1.00 0.00 C
809
+ ATOM 809 CB GLU A 56 5.811 -7.747 -1.009 1.00 0.00 C
810
+ ATOM 810 CD GLU A 56 4.834 -5.894 -2.562 1.00 0.00 C
811
+ ATOM 811 CG GLU A 56 5.874 -7.017 -2.369 1.00 0.00 C
812
+ ATOM 812 N GLU A 56 6.440 -7.827 1.373 1.00 0.00 N
813
+ ATOM 813 O GLU A 56 5.127 -5.352 0.805 1.00 0.00 O
814
+ ATOM 814 OE1 GLU A 56 5.251 -4.765 -2.920 1.00 0.00 O
815
+ ATOM 815 OE2 GLU A 56 3.627 -6.173 -2.446 1.00 0.00 O
816
+ ATOM 816 H GLU A 56 5.844 -8.446 1.334 1.00 0.00 H
817
+ ATOM 817 HA GLU A 56 7.560 -7.118 -0.152 1.00 0.00 H
818
+ ATOM 818 HB2 GLU A 56 6.125 -8.657 -1.130 1.00 0.00 H
819
+ ATOM 819 HB3 GLU A 56 4.884 -7.802 -0.729 1.00 0.00 H
820
+ ATOM 820 HG2 GLU A 56 6.761 -6.639 -2.476 1.00 0.00 H
821
+ ATOM 821 HG3 GLU A 56 5.758 -7.671 -3.076 1.00 0.00 H
822
+ ATOM 822 C VAL A 57 7.534 -2.503 -1.077 1.00 0.00 C
823
+ ATOM 823 CA VAL A 57 6.903 -3.250 0.110 1.00 0.00 C
824
+ ATOM 824 CB VAL A 57 7.252 -2.610 1.474 1.00 0.00 C
825
+ ATOM 825 CG1 VAL A 57 6.351 -1.391 1.641 1.00 0.00 C
826
+ ATOM 826 CG2 VAL A 57 7.024 -3.487 2.711 1.00 0.00 C
827
+ ATOM 827 N VAL A 57 7.166 -4.692 0.054 1.00 0.00 N
828
+ ATOM 828 O VAL A 57 8.417 -1.655 -0.931 1.00 0.00 O
829
+ ATOM 829 H VAL A 57 7.970 -4.887 -0.181 1.00 0.00 H
830
+ ATOM 830 HA VAL A 57 5.942 -3.152 0.025 1.00 0.00 H
831
+ ATOM 831 HB VAL A 57 8.204 -2.426 1.440 1.00 0.00 H
832
+ ATOM 832 HG11 VAL A 57 6.542 -0.961 2.489 1.00 0.00 H
833
+ ATOM 833 HG12 VAL A 57 6.515 -0.766 0.918 1.00 0.00 H
834
+ ATOM 834 HG13 VAL A 57 5.422 -1.670 1.622 1.00 0.00 H
835
+ ATOM 835 HG21 VAL A 57 7.273 -2.993 3.508 1.00 0.00 H
836
+ ATOM 836 HG22 VAL A 57 6.088 -3.735 2.764 1.00 0.00 H
837
+ ATOM 837 HG23 VAL A 57 7.567 -4.288 2.645 1.00 0.00 H
838
+ ATOM 838 C THR A 58 6.705 -0.699 -3.547 1.00 0.00 C
839
+ ATOM 839 CA THR A 58 7.323 -2.106 -3.529 1.00 0.00 C
840
+ ATOM 840 CB THR A 58 6.835 -2.905 -4.756 1.00 0.00 C
841
+ ATOM 841 CG2 THR A 58 7.596 -4.218 -4.954 1.00 0.00 C
842
+ ATOM 842 N THR A 58 7.046 -2.821 -2.277 1.00 0.00 N
843
+ ATOM 843 O THR A 58 6.023 -0.271 -2.613 1.00 0.00 O
844
+ ATOM 844 OG1 THR A 58 5.445 -3.143 -4.668 1.00 0.00 O
845
+ ATOM 845 H THR A 58 6.519 -3.491 -2.390 1.00 0.00 H
846
+ ATOM 846 HA THR A 58 8.287 -2.011 -3.578 1.00 0.00 H
847
+ ATOM 847 HB THR A 58 7.018 -2.359 -5.537 1.00 0.00 H
848
+ ATOM 848 HG1 THR A 58 5.295 -3.711 -4.067 1.00 0.00 H
849
+ ATOM 849 HG21 THR A 58 7.251 -4.678 -5.735 1.00 0.00 H
850
+ ATOM 850 HG22 THR A 58 8.539 -4.030 -5.081 1.00 0.00 H
851
+ ATOM 851 HG23 THR A 58 7.481 -4.780 -4.172 1.00 0.00 H
852
+ ATOM 852 C CYS A 59 6.013 1.842 -6.076 1.00 0.00 C
853
+ ATOM 853 CA CYS A 59 6.730 1.466 -4.771 1.00 0.00 C
854
+ ATOM 854 CB CYS A 59 8.109 2.125 -4.713 1.00 0.00 C
855
+ ATOM 855 N CYS A 59 6.960 0.031 -4.637 1.00 0.00 N
856
+ ATOM 856 O CYS A 59 5.928 1.035 -7.008 1.00 0.00 O
857
+ ATOM 857 SG CYS A 59 8.894 2.034 -3.085 1.00 0.00 S
858
+ ATOM 858 H CYS A 59 7.288 -0.318 -5.351 1.00 0.00 H
859
+ ATOM 859 HA CYS A 59 6.145 1.770 -4.060 1.00 0.00 H
860
+ ATOM 860 HB2 CYS A 59 8.688 1.702 -5.366 1.00 0.00 H
861
+ ATOM 861 HB3 CYS A 59 8.024 3.056 -4.970 1.00 0.00 H
862
+ ATOM 862 C CYS A 60 6.145 5.196 -7.335 1.00 0.00 C
863
+ ATOM 863 CA CYS A 60 5.516 3.798 -7.460 1.00 0.00 C
864
+ ATOM 864 CB CYS A 60 4.088 3.849 -8.003 1.00 0.00 C
865
+ ATOM 865 N CYS A 60 5.579 3.104 -6.173 1.00 0.00 N
866
+ ATOM 866 O CYS A 60 6.002 5.853 -6.307 1.00 0.00 O
867
+ ATOM 867 SG CYS A 60 4.077 4.034 -9.805 1.00 0.00 S
868
+ ATOM 868 H CYS A 60 5.317 3.574 -5.503 1.00 0.00 H
869
+ ATOM 869 HA CYS A 60 6.033 3.296 -8.109 1.00 0.00 H
870
+ ATOM 870 HB2 CYS A 60 3.616 3.038 -7.756 1.00 0.00 H
871
+ ATOM 871 HB3 CYS A 60 3.611 4.590 -7.597 1.00 0.00 H
872
+ ATOM 872 C SER A 61 7.152 8.054 -8.936 1.00 0.00 C
873
+ ATOM 873 CA SER A 61 7.775 6.764 -8.393 1.00 0.00 C
874
+ ATOM 874 CB SER A 61 9.006 6.401 -9.231 1.00 0.00 C
875
+ ATOM 875 N SER A 61 6.874 5.607 -8.378 1.00 0.00 N
876
+ ATOM 876 O SER A 61 7.811 9.092 -8.911 1.00 0.00 O
877
+ ATOM 877 OG SER A 61 8.602 5.897 -10.492 1.00 0.00 O
878
+ ATOM 878 H SER A 61 6.855 5.197 -9.134 1.00 0.00 H
879
+ ATOM 879 HA SER A 61 8.001 6.955 -7.469 1.00 0.00 H
880
+ ATOM 880 HB2 SER A 61 9.567 7.183 -9.351 1.00 0.00 H
881
+ ATOM 881 HB3 SER A 61 9.540 5.738 -8.765 1.00 0.00 H
882
+ ATOM 882 HG SER A 61 9.281 5.702 -10.946 1.00 0.00 H
883
+ ATOM 883 C THR A 62 3.769 9.282 -9.345 1.00 0.00 C
884
+ ATOM 884 CA THR A 62 5.176 9.175 -9.953 1.00 0.00 C
885
+ ATOM 885 CB THR A 62 5.139 9.162 -11.497 1.00 0.00 C
886
+ ATOM 886 CG2 THR A 62 6.529 9.138 -12.138 1.00 0.00 C
887
+ ATOM 887 N THR A 62 5.904 8.016 -9.417 1.00 0.00 N
888
+ ATOM 888 O THR A 62 3.381 8.487 -8.486 1.00 0.00 O
889
+ ATOM 889 OG1 THR A 62 4.431 8.048 -11.977 1.00 0.00 O
890
+ ATOM 890 H THR A 62 5.443 7.291 -9.441 1.00 0.00 H
891
+ ATOM 891 HA THR A 62 5.663 9.972 -9.691 1.00 0.00 H
892
+ ATOM 892 HB THR A 62 4.697 9.989 -11.744 1.00 0.00 H
893
+ ATOM 893 HG1 THR A 62 4.200 7.563 -11.331 1.00 0.00 H
894
+ ATOM 894 HG21 THR A 62 6.440 9.131 -13.104 1.00 0.00 H
895
+ ATOM 895 HG22 THR A 62 7.025 9.926 -11.865 1.00 0.00 H
896
+ ATOM 896 HG23 THR A 62 7.004 8.342 -11.852 1.00 0.00 H
897
+ ATOM 897 C ASP A 63 0.653 9.557 -9.461 1.00 0.00 C
898
+ ATOM 898 CA ASP A 63 1.719 10.635 -9.153 1.00 0.00 C
899
+ ATOM 899 CB ASP A 63 1.308 12.037 -9.637 1.00 0.00 C
900
+ ATOM 900 CG ASP A 63 0.142 12.637 -8.848 1.00 0.00 C
901
+ ATOM 901 N ASP A 63 3.023 10.319 -9.733 1.00 0.00 N
902
+ ATOM 902 O ASP A 63 0.691 8.885 -10.489 1.00 0.00 O
903
+ ATOM 903 OD1 ASP A 63 -0.124 12.184 -7.710 1.00 0.00 O
904
+ ATOM 904 OD2 ASP A 63 -0.561 13.515 -9.399 1.00 0.00 O
905
+ ATOM 905 H ASP A 63 3.266 10.866 -10.350 1.00 0.00 H
906
+ ATOM 906 HA ASP A 63 1.787 10.637 -8.185 1.00 0.00 H
907
+ ATOM 907 HB2 ASP A 63 2.072 12.631 -9.573 1.00 0.00 H
908
+ ATOM 908 HB3 ASP A 63 1.064 11.989 -10.575 1.00 0.00 H
909
+ ATOM 909 C LYS A 64 -1.110 6.938 -8.627 1.00 0.00 C
910
+ ATOM 910 CA LYS A 64 -1.437 8.437 -8.463 1.00 0.00 C
911
+ ATOM 911 CB LYS A 64 -2.611 8.832 -9.400 1.00 0.00 C
912
+ ATOM 912 CD LYS A 64 -2.826 11.177 -8.492 1.00 0.00 C
913
+ ATOM 913 CE LYS A 64 -3.614 12.426 -8.124 1.00 0.00 C
914
+ ATOM 914 CG LYS A 64 -3.586 9.910 -8.871 1.00 0.00 C
915
+ ATOM 915 N LYS A 64 -0.321 9.416 -8.548 1.00 0.00 N
916
+ ATOM 916 NZ LYS A 64 -2.639 13.492 -7.782 1.00 0.00 N
917
+ ATOM 917 O LYS A 64 -1.881 6.138 -8.098 1.00 0.00 O
918
+ ATOM 918 H LYS A 64 -0.351 9.956 -7.879 1.00 0.00 H
919
+ ATOM 919 HA LYS A 64 -1.689 8.509 -7.529 1.00 0.00 H
920
+ ATOM 920 HB2 LYS A 64 -2.237 9.146 -10.238 1.00 0.00 H
921
+ ATOM 921 HB3 LYS A 64 -3.122 8.032 -9.599 1.00 0.00 H
922
+ ATOM 922 HG2 LYS A 64 -4.249 10.115 -9.549 1.00 0.00 H
923
+ ATOM 923 HG3 LYS A 64 -4.065 9.570 -8.099 1.00 0.00 H
924
+ ATOM 924 HD2 LYS A 64 -2.252 10.961 -7.741 1.00 0.00 H
925
+ ATOM 925 HD3 LYS A 64 -2.246 11.405 -9.236 1.00 0.00 H
926
+ ATOM 926 HE2 LYS A 64 -4.176 12.704 -8.864 1.00 0.00 H
927
+ ATOM 927 HE3 LYS A 64 -4.201 12.249 -7.373 1.00 0.00 H
928
+ ATOM 928 HZ1 LYS A 64 -3.072 14.196 -7.452 1.00 0.00 H
929
+ ATOM 929 HZ2 LYS A 64 -2.065 13.186 -7.174 1.00 0.00 H
930
+ ATOM 930 HZ3 LYS A 64 -2.194 13.734 -8.514 1.00 0.00 H
931
+ ATOM 931 C CYS A 65 0.669 4.150 -8.596 1.00 0.00 C
932
+ ATOM 932 CA CYS A 65 0.315 5.161 -9.711 1.00 0.00 C
933
+ ATOM 933 CB CYS A 65 1.431 5.241 -10.758 1.00 0.00 C
934
+ ATOM 934 N CYS A 65 -0.014 6.532 -9.281 1.00 0.00 N
935
+ ATOM 935 O CYS A 65 1.037 3.008 -8.872 1.00 0.00 O
936
+ ATOM 936 SG CYS A 65 3.062 5.758 -10.162 1.00 0.00 S
937
+ ATOM 937 H CYS A 65 0.602 7.090 -9.501 1.00 0.00 H
938
+ ATOM 938 HA CYS A 65 -0.504 4.794 -10.079 1.00 0.00 H
939
+ ATOM 939 HB2 CYS A 65 1.522 4.369 -11.173 1.00 0.00 H
940
+ ATOM 940 HB3 CYS A 65 1.152 5.858 -11.453 1.00 0.00 H
941
+ ATOM 941 C ASN A 66 0.208 2.299 -6.102 1.00 0.00 C
942
+ ATOM 942 CA ASN A 66 0.782 3.743 -6.135 1.00 0.00 C
943
+ ATOM 943 CB ASN A 66 0.285 4.556 -4.926 1.00 0.00 C
944
+ ATOM 944 CG ASN A 66 0.756 4.102 -3.547 1.00 0.00 C
945
+ ATOM 945 N ASN A 66 0.512 4.538 -7.328 1.00 0.00 N
946
+ ATOM 946 ND2 ASN A 66 1.531 3.045 -3.434 1.00 0.00 N
947
+ ATOM 947 O ASN A 66 0.934 1.440 -5.599 1.00 0.00 O
948
+ ATOM 948 OD1 ASN A 66 0.406 4.718 -2.559 1.00 0.00 O
949
+ ATOM 949 H ASN A 66 0.226 5.325 -7.133 1.00 0.00 H
950
+ ATOM 950 HA ASN A 66 1.739 3.586 -6.123 1.00 0.00 H
951
+ ATOM 951 HB2 ASN A 66 0.558 5.478 -5.050 1.00 0.00 H
952
+ ATOM 952 HB3 ASN A 66 -0.685 4.544 -4.933 1.00 0.00 H
953
+ ATOM 953 HD21 ASN A 66 1.794 2.785 -2.657 1.00 0.00 H
954
+ ATOM 954 HD22 ASN A 66 1.775 2.614 -4.137 1.00 0.00 H
955
+ ATOM 955 C PRO A 67 -1.413 -0.502 -6.778 1.00 0.00 C
956
+ ATOM 956 CA PRO A 67 -1.766 0.812 -6.032 1.00 0.00 C
957
+ ATOM 957 CB PRO A 67 -3.247 1.217 -6.107 1.00 0.00 C
958
+ ATOM 958 CD PRO A 67 -1.994 2.885 -7.196 1.00 0.00 C
959
+ ATOM 959 CG PRO A 67 -3.288 2.092 -7.350 1.00 0.00 C
960
+ ATOM 960 N PRO A 67 -1.052 2.008 -6.499 1.00 0.00 N
961
+ ATOM 961 O PRO A 67 -0.338 -0.658 -7.354 1.00 0.00 O
962
+ ATOM 962 HA PRO A 67 -1.501 0.567 -5.132 1.00 0.00 H
963
+ ATOM 963 HB2 PRO A 67 -3.828 0.445 -6.190 1.00 0.00 H
964
+ ATOM 964 HB3 PRO A 67 -3.529 1.701 -5.315 1.00 0.00 H
965
+ ATOM 965 HG2 PRO A 67 -3.302 1.568 -8.166 1.00 0.00 H
966
+ ATOM 966 HG3 PRO A 67 -4.070 2.666 -7.368 1.00 0.00 H
967
+ ATOM 967 HD2 PRO A 67 -1.645 3.148 -8.062 1.00 0.00 H
968
+ ATOM 968 HD3 PRO A 67 -2.146 3.700 -6.692 1.00 0.00 H
969
+ ATOM 969 C HIS A 68 -3.442 -3.311 -7.901 1.00 0.00 C
970
+ ATOM 970 CA HIS A 68 -2.249 -2.918 -6.981 1.00 0.00 C
971
+ ATOM 971 CB HIS A 68 -2.233 -3.651 -5.615 1.00 0.00 C
972
+ ATOM 972 CD2 HIS A 68 -3.218 -2.215 -3.729 1.00 0.00 C
973
+ ATOM 973 CE1 HIS A 68 -5.155 -3.235 -3.419 1.00 0.00 C
974
+ ATOM 974 CG HIS A 68 -3.313 -3.234 -4.634 1.00 0.00 C
975
+ ATOM 975 N HIS A 68 -2.313 -1.484 -6.655 1.00 0.00 N
976
+ ATOM 976 ND1 HIS A 68 -4.528 -3.861 -4.438 1.00 0.00 N
977
+ ATOM 977 NE2 HIS A 68 -4.386 -2.216 -2.986 1.00 0.00 N
978
+ ATOM 978 O HIS A 68 -4.165 -2.406 -8.337 1.00 0.00 O
979
+ ATOM 979 H HIS A 68 -3.087 -1.296 -6.331 1.00 0.00 H
980
+ ATOM 980 HA HIS A 68 -1.459 -3.164 -7.487 1.00 0.00 H
981
+ ATOM 981 HB2 HIS A 68 -2.316 -4.604 -5.777 1.00 0.00 H
982
+ ATOM 982 HB3 HIS A 68 -1.368 -3.508 -5.199 1.00 0.00 H
983
+ ATOM 983 HD1 HIS A 68 -4.831 -4.530 -4.885 1.00 0.00 H
984
+ ATOM 984 HD2 HIS A 68 -2.502 -1.630 -3.630 1.00 0.00 H
985
+ ATOM 985 HE1 HIS A 68 -5.985 -3.469 -3.071 1.00 0.00 H
986
+ ATOM 986 HE2 HIS A 68 -4.586 -1.663 -2.358 1.00 0.00 H
987
+ ATOM 987 C PRO A 69 -6.084 -4.958 -7.490 1.00 0.00 C
988
+ ATOM 988 CA PRO A 69 -5.051 -5.052 -8.636 1.00 0.00 C
989
+ ATOM 989 CB PRO A 69 -4.866 -6.503 -9.103 1.00 0.00 C
990
+ ATOM 990 CD PRO A 69 -2.767 -5.712 -8.289 1.00 0.00 C
991
+ ATOM 991 CG PRO A 69 -3.620 -6.979 -8.354 1.00 0.00 C
992
+ ATOM 992 N PRO A 69 -3.714 -4.604 -8.204 1.00 0.00 N
993
+ ATOM 993 O PRO A 69 -5.754 -5.267 -6.345 1.00 0.00 O
994
+ ATOM 994 HA PRO A 69 -5.399 -4.489 -9.345 1.00 0.00 H
995
+ ATOM 995 HB2 PRO A 69 -5.640 -7.047 -8.887 1.00 0.00 H
996
+ ATOM 996 HB3 PRO A 69 -4.743 -6.554 -10.064 1.00 0.00 H
997
+ ATOM 997 HG2 PRO A 69 -3.836 -7.314 -7.470 1.00 0.00 H
998
+ ATOM 998 HG3 PRO A 69 -3.167 -7.695 -8.826 1.00 0.00 H
999
+ ATOM 999 HD2 PRO A 69 -2.178 -5.727 -7.518 1.00 0.00 H
1000
+ ATOM 1000 HD3 PRO A 69 -2.204 -5.630 -9.075 1.00 0.00 H
1001
+ ATOM 1001 C LYS A 70 -9.784 -4.067 -7.529 1.00 0.00 C
1002
+ ATOM 1002 CA LYS A 70 -8.433 -4.296 -6.839 1.00 0.00 C
1003
+ ATOM 1003 CB LYS A 70 -8.149 -3.199 -5.771 1.00 0.00 C
1004
+ ATOM 1004 CD LYS A 70 -6.801 -1.560 -7.197 1.00 0.00 C
1005
+ ATOM 1005 CE LYS A 70 -6.420 -0.120 -7.549 1.00 0.00 C
1006
+ ATOM 1006 CG LYS A 70 -7.933 -1.724 -6.187 1.00 0.00 C
1007
+ ATOM 1007 N LYS A 70 -7.314 -4.504 -7.791 1.00 0.00 N
1008
+ ATOM 1008 NZ LYS A 70 -5.664 -0.111 -8.825 1.00 0.00 N
1009
+ ATOM 1009 O LYS A 70 -10.711 -4.845 -7.329 1.00 0.00 O
1010
+ ATOM 1010 H LYS A 70 -7.532 -4.298 -8.597 1.00 0.00 H
1011
+ ATOM 1011 HA LYS A 70 -8.499 -5.137 -6.361 1.00 0.00 H
1012
+ ATOM 1012 HB2 LYS A 70 -8.890 -3.213 -5.145 1.00 0.00 H
1013
+ ATOM 1013 HB3 LYS A 70 -7.358 -3.476 -5.282 1.00 0.00 H
1014
+ ATOM 1014 HG2 LYS A 70 -8.754 -1.375 -6.567 1.00 0.00 H
1015
+ ATOM 1015 HG3 LYS A 70 -7.738 -1.194 -5.398 1.00 0.00 H
1016
+ ATOM 1016 HD2 LYS A 70 -6.014 -2.008 -6.850 1.00 0.00 H
1017
+ ATOM 1017 HD3 LYS A 70 -7.051 -2.019 -8.014 1.00 0.00 H
1018
+ ATOM 1018 HE2 LYS A 70 -7.218 0.426 -7.630 1.00 0.00 H
1019
+ ATOM 1019 HE3 LYS A 70 -5.882 0.266 -6.840 1.00 0.00 H
1020
+ ATOM 1020 HZ1 LYS A 70 -5.909 0.594 -9.310 1.00 0.00 H
1021
+ ATOM 1021 HZ2 LYS A 70 -4.792 -0.064 -8.653 1.00 0.00 H
1022
+ ATOM 1022 HZ3 LYS A 70 -5.837 -0.857 -9.278 1.00 0.00 H
1023
+ ATOM 1023 C GLN A 71 -11.521 -3.456 -10.162 1.00 0.00 C
1024
+ ATOM 1024 CA GLN A 71 -11.159 -2.569 -8.962 1.00 0.00 C
1025
+ ATOM 1025 CB GLN A 71 -11.066 -1.076 -9.335 1.00 0.00 C
1026
+ ATOM 1026 CD GLN A 71 -10.175 0.958 -7.990 1.00 0.00 C
1027
+ ATOM 1027 CG GLN A 71 -11.197 -0.175 -8.084 1.00 0.00 C
1028
+ ATOM 1028 N GLN A 71 -9.908 -3.000 -8.326 1.00 0.00 N
1029
+ ATOM 1029 NE2 GLN A 71 -10.355 1.863 -7.046 1.00 0.00 N
1030
+ ATOM 1030 O GLN A 71 -11.379 -3.067 -11.322 1.00 0.00 O
1031
+ ATOM 1031 OE1 GLN A 71 -9.168 1.016 -8.685 1.00 0.00 O
1032
+ ATOM 1032 H GLN A 71 -9.243 -2.490 -8.518 1.00 0.00 H
1033
+ ATOM 1033 HA GLN A 71 -11.886 -2.673 -8.328 1.00 0.00 H
1034
+ ATOM 1034 HB2 GLN A 71 -10.219 -0.902 -9.774 1.00 0.00 H
1035
+ ATOM 1035 HB3 GLN A 71 -11.765 -0.855 -9.970 1.00 0.00 H
1036
+ ATOM 1036 HG2 GLN A 71 -12.087 0.210 -8.072 1.00 0.00 H
1037
+ ATOM 1037 HG3 GLN A 71 -11.117 -0.730 -7.293 1.00 0.00 H
1038
+ ATOM 1038 HE21 GLN A 71 -11.058 1.834 -6.551 1.00 0.00 H
1039
+ ATOM 1039 HE22 GLN A 71 -9.770 2.482 -6.926 1.00 0.00 H
1040
+ ATOM 1040 C ARG A 72 -13.791 -6.317 -10.099 1.00 0.00 C
1041
+ ATOM 1041 CA ARG A 72 -12.616 -5.612 -10.793 1.00 0.00 C
1042
+ ATOM 1042 CB ARG A 72 -11.524 -6.610 -11.234 1.00 0.00 C
1043
+ ATOM 1043 CD ARG A 72 -10.938 -8.632 -12.662 1.00 0.00 C
1044
+ ATOM 1044 CG ARG A 72 -12.033 -7.641 -12.251 1.00 0.00 C
1045
+ ATOM 1045 CZ ARG A 72 -10.854 -10.721 -14.052 1.00 0.00 C
1046
+ ATOM 1046 N ARG A 72 -12.015 -4.660 -9.858 1.00 0.00 N
1047
+ ATOM 1047 NE ARG A 72 -11.506 -9.705 -13.496 1.00 0.00 N
1048
+ ATOM 1048 NH1 ARG A 72 -9.557 -10.863 -13.928 1.00 0.00 N
1049
+ ATOM 1049 NH2 ARG A 72 -11.512 -11.620 -14.743 1.00 0.00 N
1050
+ ATOM 1050 O ARG A 72 -13.676 -6.626 -8.911 1.00 0.00 O
1051
+ ATOM 1051 H ARG A 72 -12.007 -4.959 -9.052 1.00 0.00 H
1052
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1053
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1054
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1055
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1056
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1057
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1058
+ ATOM 1058 HD3 ARG A 72 -10.525 -9.013 -11.872 1.00 0.00 H
1059
+ ATOM 1059 HE ARG A 72 -12.353 -9.670 -13.639 1.00 0.00 H
1060
+ ATOM 1060 HH11 ARG A 72 -9.103 -10.289 -13.476 1.00 0.00 H
1061
+ ATOM 1061 HH12 ARG A 72 -9.160 -11.530 -14.298 1.00 0.00 H
1062
+ ATOM 1062 HH21 ARG A 72 -12.364 -11.552 -14.836 1.00 0.00 H
1063
+ ATOM 1063 HH22 ARG A 72 -11.091 -12.278 -15.103 1.00 0.00 H
1064
+ ATOM 1064 C PRO A 73 -15.353 -8.947 -10.054 1.00 0.00 C
1065
+ ATOM 1065 CA PRO A 73 -15.927 -7.538 -10.295 1.00 0.00 C
1066
+ ATOM 1066 CB PRO A 73 -17.059 -7.509 -11.329 1.00 0.00 C
1067
+ ATOM 1067 CD PRO A 73 -15.242 -6.188 -12.148 1.00 0.00 C
1068
+ ATOM 1068 CG PRO A 73 -16.360 -7.108 -12.627 1.00 0.00 C
1069
+ ATOM 1069 N PRO A 73 -14.891 -6.643 -10.810 1.00 0.00 N
1070
+ ATOM 1070 O PRO A 73 -15.200 -9.739 -10.982 1.00 0.00 O
1071
+ ATOM 1071 HA PRO A 73 -16.267 -7.256 -9.431 1.00 0.00 H
1072
+ ATOM 1072 HB2 PRO A 73 -17.489 -8.375 -11.410 1.00 0.00 H
1073
+ ATOM 1073 HB3 PRO A 73 -17.748 -6.871 -11.084 1.00 0.00 H
1074
+ ATOM 1074 HG2 PRO A 73 -16.012 -7.880 -13.100 1.00 0.00 H
1075
+ ATOM 1075 HG3 PRO A 73 -16.964 -6.652 -13.234 1.00 0.00 H
1076
+ ATOM 1076 HD2 PRO A 73 -14.477 -6.234 -12.742 1.00 0.00 H
1077
+ ATOM 1077 HD3 PRO A 73 -15.535 -5.264 -12.134 1.00 0.00 H
1078
+ ATOM 1078 C GLY A 74 -14.898 -10.911 -6.992 1.00 0.00 C
1079
+ ATOM 1079 CA GLY A 74 -14.415 -10.508 -8.375 1.00 0.00 C
1080
+ ATOM 1080 N GLY A 74 -14.998 -9.236 -8.797 1.00 0.00 N
1081
+ ATOM 1081 O GLY A 74 -14.145 -11.558 -6.258 1.00 0.00 O
1082
+ ATOM 1082 H GLY A 74 -15.094 -8.678 -8.150 1.00 0.00 H
1083
+ ATOM 1083 HA2 GLY A 74 -14.647 -11.200 -9.014 1.00 0.00 H
1084
+ ATOM 1084 HA3 GLY A 74 -13.448 -10.437 -8.373 1.00 0.00 H
1085
+ TER 1085 GLY A 74
1086
+ END
1lxf/1lxf_ligand.mol2 ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lxf_ligand
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+ 62 64 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
12
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 BEP 1
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+
1lxf/1lxf_ligand.sdf ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lxf_ligand
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+ -I-interpret-
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+ M END
132
+ $$$$
1lxf/1lxf_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,701 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N MET A 1 95.568 -14.456 -7.871 1.00 0.00 N
3
+ ATOM 2 CA MET A 1 95.636 -13.762 -6.588 1.00 0.00 C
4
+ ATOM 3 C MET A 1 94.238 -13.471 -6.053 1.00 0.00 C
5
+ ATOM 4 CB MET A 1 96.428 -12.461 -6.722 1.00 0.00 C
6
+ ATOM 5 O MET A 1 94.004 -13.545 -4.846 1.00 0.00 O
7
+ ATOM 6 CG MET A 1 97.643 -12.387 -5.812 1.00 0.00 C
8
+ ATOM 7 SD MET A 1 98.187 -10.662 -5.506 1.00 0.00 S
9
+ ATOM 8 CE MET A 1 99.785 -10.672 -6.368 1.00 0.00 C
10
+ ATOM 9 N ASP A 2 93.338 -13.335 -7.121 1.00 0.00 N
11
+ ATOM 10 CA ASP A 2 91.973 -12.989 -6.735 1.00 0.00 C
12
+ ATOM 11 C ASP A 2 91.238 -14.203 -6.170 1.00 0.00 C
13
+ ATOM 12 CB ASP A 2 91.206 -12.418 -7.928 1.00 0.00 C
14
+ ATOM 13 O ASP A 2 90.337 -14.059 -5.340 1.00 0.00 O
15
+ ATOM 14 CG ASP A 2 91.536 -10.962 -8.204 1.00 0.00 C
16
+ ATOM 15 OD1 ASP A 2 92.209 -10.321 -7.369 1.00 0.00 O
17
+ ATOM 16 OD2 ASP A 2 91.117 -10.450 -9.265 1.00 0.00 O
18
+ ATOM 17 N ASP A 3 91.918 -15.365 -6.456 1.00 0.00 N
19
+ ATOM 18 CA ASP A 3 91.201 -16.544 -5.979 1.00 0.00 C
20
+ ATOM 19 C ASP A 3 91.399 -16.738 -4.477 1.00 0.00 C
21
+ ATOM 20 CB ASP A 3 91.660 -17.793 -6.735 1.00 0.00 C
22
+ ATOM 21 O ASP A 3 90.476 -17.152 -3.773 1.00 0.00 O
23
+ ATOM 22 CG ASP A 3 91.129 -17.853 -8.157 1.00 0.00 C
24
+ ATOM 23 OD1 ASP A 3 90.064 -17.262 -8.436 1.00 0.00 O
25
+ ATOM 24 OD2 ASP A 3 91.781 -18.502 -9.005 1.00 0.00 O
26
+ ATOM 25 N ILE A 4 92.680 -16.322 -4.069 1.00 0.00 N
27
+ ATOM 26 CA ILE A 4 92.962 -16.456 -2.644 1.00 0.00 C
28
+ ATOM 27 C ILE A 4 92.020 -15.559 -1.845 1.00 0.00 C
29
+ ATOM 28 CB ILE A 4 94.432 -16.110 -2.323 1.00 0.00 C
30
+ ATOM 29 O ILE A 4 91.480 -15.974 -0.817 1.00 0.00 O
31
+ ATOM 30 CG1 ILE A 4 95.376 -17.117 -2.993 1.00 0.00 C
32
+ ATOM 31 CG2 ILE A 4 94.660 -16.070 -0.809 1.00 0.00 C
33
+ ATOM 32 CD1 ILE A 4 96.844 -16.716 -2.944 1.00 0.00 C
34
+ ATOM 33 N TYR A 5 91.732 -14.414 -2.324 1.00 0.00 N
35
+ ATOM 34 CA TYR A 5 90.917 -13.470 -1.568 1.00 0.00 C
36
+ ATOM 35 C TYR A 5 89.438 -13.824 -1.667 1.00 0.00 C
37
+ ATOM 36 CB TYR A 5 91.144 -12.040 -2.071 1.00 0.00 C
38
+ ATOM 37 O TYR A 5 88.689 -13.663 -0.702 1.00 0.00 O
39
+ ATOM 38 CG TYR A 5 92.575 -11.573 -1.943 1.00 0.00 C
40
+ ATOM 39 CD1 TYR A 5 93.200 -11.515 -0.701 1.00 0.00 C
41
+ ATOM 40 CD2 TYR A 5 93.301 -11.188 -3.064 1.00 0.00 C
42
+ ATOM 41 CE1 TYR A 5 94.517 -11.083 -0.577 1.00 0.00 C
43
+ ATOM 42 CE2 TYR A 5 94.618 -10.754 -2.953 1.00 0.00 C
44
+ ATOM 43 OH TYR A 5 96.520 -10.277 -1.592 1.00 0.00 O
45
+ ATOM 44 CZ TYR A 5 95.216 -10.706 -1.708 1.00 0.00 C
46
+ ATOM 45 N LYS A 6 89.062 -14.378 -2.812 1.00 0.00 N
47
+ ATOM 46 CA LYS A 6 87.684 -14.843 -2.939 1.00 0.00 C
48
+ ATOM 47 C LYS A 6 87.403 -15.998 -1.984 1.00 0.00 C
49
+ ATOM 48 CB LYS A 6 87.392 -15.269 -4.378 1.00 0.00 C
50
+ ATOM 49 O LYS A 6 86.312 -16.093 -1.419 1.00 0.00 O
51
+ ATOM 50 CG LYS A 6 87.298 -14.111 -5.360 1.00 0.00 C
52
+ ATOM 51 CD LYS A 6 86.929 -14.591 -6.758 1.00 0.00 C
53
+ ATOM 52 CE LYS A 6 86.916 -13.445 -7.759 1.00 0.00 C
54
+ ATOM 53 NZ LYS A 6 86.650 -13.925 -9.149 1.00 0.00 N
55
+ ATOM 54 N ALA A 7 88.407 -16.842 -1.869 1.00 0.00 N
56
+ ATOM 55 CA ALA A 7 88.279 -17.939 -0.913 1.00 0.00 C
57
+ ATOM 56 C ALA A 7 88.213 -17.413 0.518 1.00 0.00 C
58
+ ATOM 57 CB ALA A 7 89.444 -18.915 -1.065 1.00 0.00 C
59
+ ATOM 58 O ALA A 7 87.455 -17.932 1.342 1.00 0.00 O
60
+ ATOM 59 N ALA A 8 88.955 -16.402 0.779 1.00 0.00 N
61
+ ATOM 60 CA ALA A 8 88.969 -15.817 2.117 1.00 0.00 C
62
+ ATOM 61 C ALA A 8 87.638 -15.141 2.434 1.00 0.00 C
63
+ ATOM 62 CB ALA A 8 90.116 -14.818 2.250 1.00 0.00 C
64
+ ATOM 63 O ALA A 8 87.219 -15.093 3.593 1.00 0.00 O
65
+ ATOM 64 N VAL A 9 87.022 -14.644 1.448 1.00 0.00 N
66
+ ATOM 65 CA VAL A 9 85.706 -14.040 1.630 1.00 0.00 C
67
+ ATOM 66 C VAL A 9 84.735 -15.079 2.189 1.00 0.00 C
68
+ ATOM 67 CB VAL A 9 85.160 -13.457 0.307 1.00 0.00 C
69
+ ATOM 68 O VAL A 9 83.898 -14.760 3.036 1.00 0.00 O
70
+ ATOM 69 CG1 VAL A 9 83.694 -13.055 0.458 1.00 0.00 C
71
+ ATOM 70 CG2 VAL A 9 86.002 -12.262 -0.136 1.00 0.00 C
72
+ ATOM 71 N GLU A 10 84.909 -16.278 1.699 1.00 0.00 N
73
+ ATOM 72 CA GLU A 10 84.036 -17.363 2.142 1.00 0.00 C
74
+ ATOM 73 C GLU A 10 84.292 -17.713 3.606 1.00 0.00 C
75
+ ATOM 74 CB GLU A 10 84.228 -18.601 1.264 1.00 0.00 C
76
+ ATOM 75 O GLU A 10 83.452 -18.336 4.255 1.00 0.00 O
77
+ ATOM 76 CG GLU A 10 83.826 -18.393 -0.189 1.00 0.00 C
78
+ ATOM 77 CD GLU A 10 84.037 -19.626 -1.052 1.00 0.00 C
79
+ ATOM 78 OE1 GLU A 10 84.543 -20.649 -0.538 1.00 0.00 O
80
+ ATOM 79 OE2 GLU A 10 83.694 -19.569 -2.255 1.00 0.00 O
81
+ ATOM 80 N GLN A 11 85.391 -17.295 4.099 1.00 0.00 N
82
+ ATOM 81 CA GLN A 11 85.766 -17.597 5.477 1.00 0.00 C
83
+ ATOM 82 C GLN A 11 85.314 -16.490 6.425 1.00 0.00 C
84
+ ATOM 83 CB GLN A 11 87.278 -17.799 5.589 1.00 0.00 C
85
+ ATOM 84 O GLN A 11 85.456 -16.613 7.644 1.00 0.00 O
86
+ ATOM 85 CG GLN A 11 87.798 -18.996 4.805 1.00 0.00 C
87
+ ATOM 86 CD GLN A 11 89.293 -19.200 4.969 1.00 0.00 C
88
+ ATOM 87 NE2 GLN A 11 89.875 -20.033 4.113 1.00 0.00 N
89
+ ATOM 88 OE1 GLN A 11 89.920 -18.613 5.858 1.00 0.00 O
90
+ ATOM 89 N LEU A 12 84.802 -15.449 5.880 1.00 0.00 N
91
+ ATOM 90 CA LEU A 12 84.318 -14.361 6.723 1.00 0.00 C
92
+ ATOM 91 C LEU A 12 83.149 -14.823 7.587 1.00 0.00 C
93
+ ATOM 92 CB LEU A 12 83.893 -13.167 5.866 1.00 0.00 C
94
+ ATOM 93 O LEU A 12 82.279 -15.561 7.120 1.00 0.00 O
95
+ ATOM 94 CG LEU A 12 85.011 -12.437 5.119 1.00 0.00 C
96
+ ATOM 95 CD1 LEU A 12 84.423 -11.384 4.183 1.00 0.00 C
97
+ ATOM 96 CD2 LEU A 12 85.985 -11.800 6.103 1.00 0.00 C
98
+ ATOM 97 N THR A 13 83.247 -14.437 8.852 1.00 0.00 N
99
+ ATOM 98 CA THR A 13 82.104 -14.689 9.722 1.00 0.00 C
100
+ ATOM 99 C THR A 13 80.909 -13.836 9.305 1.00 0.00 C
101
+ ATOM 100 CB THR A 13 82.451 -14.407 11.196 1.00 0.00 C
102
+ ATOM 101 O THR A 13 81.069 -12.835 8.602 1.00 0.00 O
103
+ ATOM 102 CG2 THR A 13 83.708 -15.159 11.619 1.00 0.00 C
104
+ ATOM 103 OG1 THR A 13 82.667 -13.001 11.369 1.00 0.00 O
105
+ ATOM 104 N GLU A 14 79.771 -14.264 9.611 1.00 0.00 N
106
+ ATOM 105 CA GLU A 14 78.561 -13.495 9.335 1.00 0.00 C
107
+ ATOM 106 C GLU A 14 78.652 -12.092 9.929 1.00 0.00 C
108
+ ATOM 107 CB GLU A 14 77.327 -14.218 9.879 1.00 0.00 C
109
+ ATOM 108 O GLU A 14 78.198 -11.123 9.318 1.00 0.00 O
110
+ ATOM 109 CG GLU A 14 76.904 -15.422 9.051 1.00 0.00 C
111
+ ATOM 110 CD GLU A 14 76.526 -15.065 7.622 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 14 75.731 -14.119 7.423 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 14 77.030 -15.737 6.695 1.00 0.00 O
114
+ ATOM 113 N GLU A 15 79.257 -12.051 11.112 1.00 0.00 N
115
+ ATOM 114 CA GLU A 15 79.438 -10.753 11.757 1.00 0.00 C
116
+ ATOM 115 C GLU A 15 80.325 -9.839 10.915 1.00 0.00 C
117
+ ATOM 116 CB GLU A 15 80.037 -10.926 13.155 1.00 0.00 C
118
+ ATOM 117 O GLU A 15 80.023 -8.655 10.749 1.00 0.00 O
119
+ ATOM 118 CG GLU A 15 80.131 -9.630 13.948 1.00 0.00 C
120
+ ATOM 119 CD GLU A 15 80.654 -9.829 15.361 1.00 0.00 C
121
+ ATOM 120 OE1 GLU A 15 81.045 -10.966 15.710 1.00 0.00 O
122
+ ATOM 121 OE2 GLU A 15 80.672 -8.839 16.127 1.00 0.00 O
123
+ ATOM 122 N GLN A 16 81.412 -10.371 10.399 1.00 0.00 N
124
+ ATOM 123 CA GLN A 16 82.306 -9.600 9.543 1.00 0.00 C
125
+ ATOM 124 C GLN A 16 81.599 -9.163 8.262 1.00 0.00 C
126
+ ATOM 125 CB GLN A 16 83.557 -10.410 9.203 1.00 0.00 C
127
+ ATOM 126 O GLN A 16 81.762 -8.026 7.813 1.00 0.00 O
128
+ ATOM 127 CG GLN A 16 84.519 -10.576 10.372 1.00 0.00 C
129
+ ATOM 128 CD GLN A 16 85.667 -11.516 10.058 1.00 0.00 C
130
+ ATOM 129 NE2 GLN A 16 86.878 -11.120 10.435 1.00 0.00 N
131
+ ATOM 130 OE1 GLN A 16 85.467 -12.591 9.484 1.00 0.00 O
132
+ ATOM 131 N LYS A 17 80.795 -10.046 7.655 1.00 0.00 N
133
+ ATOM 132 CA LYS A 17 80.067 -9.708 6.435 1.00 0.00 C
134
+ ATOM 133 C LYS A 17 79.051 -8.598 6.690 1.00 0.00 C
135
+ ATOM 134 CB LYS A 17 79.364 -10.943 5.870 1.00 0.00 C
136
+ ATOM 135 O LYS A 17 78.892 -7.694 5.867 1.00 0.00 O
137
+ ATOM 136 CG LYS A 17 80.306 -11.959 5.243 1.00 0.00 C
138
+ ATOM 137 CD LYS A 17 79.541 -13.104 4.591 1.00 0.00 C
139
+ ATOM 138 CE LYS A 17 80.482 -14.176 4.060 1.00 0.00 C
140
+ ATOM 139 NZ LYS A 17 79.734 -15.337 3.490 1.00 0.00 N
141
+ ATOM 140 N ASN A 18 78.481 -8.599 7.875 1.00 0.00 N
142
+ ATOM 141 CA ASN A 18 77.526 -7.556 8.233 1.00 0.00 C
143
+ ATOM 142 C ASN A 18 78.216 -6.211 8.441 1.00 0.00 C
144
+ ATOM 143 CB ASN A 18 76.744 -7.951 9.488 1.00 0.00 C
145
+ ATOM 144 O ASN A 18 77.688 -5.170 8.047 1.00 0.00 O
146
+ ATOM 145 CG ASN A 18 75.713 -9.030 9.218 1.00 0.00 C
147
+ ATOM 146 ND2 ASN A 18 75.332 -9.760 10.259 1.00 0.00 N
148
+ ATOM 147 OD1 ASN A 18 75.264 -9.205 8.082 1.00 0.00 O
149
+ ATOM 148 N GLU A 19 79.384 -6.287 9.069 1.00 0.00 N
150
+ ATOM 149 CA GLU A 19 80.132 -5.049 9.274 1.00 0.00 C
151
+ ATOM 150 C GLU A 19 80.562 -4.437 7.944 1.00 0.00 C
152
+ ATOM 151 CB GLU A 19 81.356 -5.301 10.158 1.00 0.00 C
153
+ ATOM 152 O GLU A 19 80.459 -3.225 7.750 1.00 0.00 O
154
+ ATOM 153 CG GLU A 19 81.018 -5.536 11.623 1.00 0.00 C
155
+ ATOM 154 CD GLU A 19 82.238 -5.845 12.478 1.00 0.00 C
156
+ ATOM 155 OE1 GLU A 19 83.370 -5.828 11.946 1.00 0.00 O
157
+ ATOM 156 OE2 GLU A 19 82.057 -6.107 13.688 1.00 0.00 O
158
+ ATOM 157 N PHE A 20 80.975 -5.319 7.028 1.00 0.00 N
159
+ ATOM 158 CA PHE A 20 81.398 -4.832 5.720 1.00 0.00 C
160
+ ATOM 159 C PHE A 20 80.204 -4.323 4.920 1.00 0.00 C
161
+ ATOM 160 CB PHE A 20 82.118 -5.938 4.941 1.00 0.00 C
162
+ ATOM 161 O PHE A 20 80.317 -3.341 4.184 1.00 0.00 O
163
+ ATOM 162 CG PHE A 20 83.484 -6.268 5.480 1.00 0.00 C
164
+ ATOM 163 CD1 PHE A 20 84.273 -5.285 6.063 1.00 0.00 C
165
+ ATOM 164 CD2 PHE A 20 83.978 -7.563 5.403 1.00 0.00 C
166
+ ATOM 165 CE1 PHE A 20 85.538 -5.588 6.564 1.00 0.00 C
167
+ ATOM 166 CE2 PHE A 20 85.241 -7.874 5.900 1.00 0.00 C
168
+ ATOM 167 CZ PHE A 20 86.019 -6.885 6.479 1.00 0.00 C
169
+ ATOM 168 N LYS A 21 79.070 -5.003 5.078 1.00 0.00 N
170
+ ATOM 169 CA LYS A 21 77.851 -4.542 4.420 1.00 0.00 C
171
+ ATOM 170 C LYS A 21 77.432 -3.169 4.938 1.00 0.00 C
172
+ ATOM 171 CB LYS A 21 76.717 -5.548 4.625 1.00 0.00 C
173
+ ATOM 172 O LYS A 21 77.037 -2.299 4.159 1.00 0.00 O
174
+ ATOM 173 CG LYS A 21 75.418 -5.167 3.929 1.00 0.00 C
175
+ ATOM 174 CD LYS A 21 75.588 -5.116 2.416 1.00 0.00 C
176
+ ATOM 175 CE LYS A 21 74.246 -5.005 1.706 1.00 0.00 C
177
+ ATOM 176 NZ LYS A 21 74.405 -4.571 0.285 1.00 0.00 N
178
+ ATOM 177 N ALA A 22 77.538 -2.993 6.212 1.00 0.00 N
179
+ ATOM 178 CA ALA A 22 77.215 -1.693 6.795 1.00 0.00 C
180
+ ATOM 179 C ALA A 22 78.123 -0.601 6.237 1.00 0.00 C
181
+ ATOM 180 CB ALA A 22 77.330 -1.749 8.317 1.00 0.00 C
182
+ ATOM 181 O ALA A 22 77.655 0.486 5.888 1.00 0.00 O
183
+ ATOM 182 N ALA A 23 79.346 -0.941 6.158 1.00 0.00 N
184
+ ATOM 183 CA ALA A 23 80.280 0.031 5.591 1.00 0.00 C
185
+ ATOM 184 C ALA A 23 79.959 0.309 4.126 1.00 0.00 C
186
+ ATOM 185 CB ALA A 23 81.716 -0.467 5.733 1.00 0.00 C
187
+ ATOM 186 O ALA A 23 79.967 1.462 3.690 1.00 0.00 O
188
+ ATOM 187 N PHE A 24 79.678 -0.740 3.386 1.00 0.00 N
189
+ ATOM 188 CA PHE A 24 79.333 -0.609 1.976 1.00 0.00 C
190
+ ATOM 189 C PHE A 24 78.082 0.245 1.802 1.00 0.00 C
191
+ ATOM 190 CB PHE A 24 79.120 -1.988 1.343 1.00 0.00 C
192
+ ATOM 191 O PHE A 24 78.010 1.070 0.889 1.00 0.00 O
193
+ ATOM 192 CG PHE A 24 78.825 -1.939 -0.132 1.00 0.00 C
194
+ ATOM 193 CD1 PHE A 24 79.843 -1.724 -1.052 1.00 0.00 C
195
+ ATOM 194 CD2 PHE A 24 77.528 -2.111 -0.599 1.00 0.00 C
196
+ ATOM 195 CE1 PHE A 24 79.573 -1.679 -2.418 1.00 0.00 C
197
+ ATOM 196 CE2 PHE A 24 77.250 -2.067 -1.962 1.00 0.00 C
198
+ ATOM 197 CZ PHE A 24 78.274 -1.851 -2.869 1.00 0.00 C
199
+ ATOM 198 N ASP A 25 77.136 0.081 2.690 1.00 0.00 N
200
+ ATOM 199 CA ASP A 25 75.872 0.807 2.616 1.00 0.00 C
201
+ ATOM 200 C ASP A 25 76.089 2.308 2.791 1.00 0.00 C
202
+ ATOM 201 CB ASP A 25 74.894 0.292 3.675 1.00 0.00 C
203
+ ATOM 202 O ASP A 25 75.355 3.118 2.221 1.00 0.00 O
204
+ ATOM 203 CG ASP A 25 74.280 -1.049 3.311 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 25 74.395 -1.476 2.143 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 25 73.674 -1.683 4.202 1.00 0.00 O
207
+ ATOM 206 N ILE A 26 77.139 2.627 3.567 1.00 0.00 N
208
+ ATOM 207 CA ILE A 26 77.448 4.044 3.731 1.00 0.00 C
209
+ ATOM 208 C ILE A 26 77.945 4.620 2.406 1.00 0.00 C
210
+ ATOM 209 CB ILE A 26 78.498 4.269 4.841 1.00 0.00 C
211
+ ATOM 210 O ILE A 26 77.559 5.725 2.019 1.00 0.00 O
212
+ ATOM 211 CG1 ILE A 26 77.911 3.913 6.212 1.00 0.00 C
213
+ ATOM 212 CG2 ILE A 26 79.005 5.713 4.821 1.00 0.00 C
214
+ ATOM 213 CD1 ILE A 26 78.941 3.858 7.332 1.00 0.00 C
215
+ ATOM 214 N PHE A 27 78.717 3.878 1.706 1.00 0.00 N
216
+ ATOM 215 CA PHE A 27 79.269 4.334 0.436 1.00 0.00 C
217
+ ATOM 216 C PHE A 27 78.170 4.489 -0.608 1.00 0.00 C
218
+ ATOM 217 CB PHE A 27 80.339 3.361 -0.068 1.00 0.00 C
219
+ ATOM 218 O PHE A 27 78.192 5.429 -1.406 1.00 0.00 O
220
+ ATOM 219 CG PHE A 27 81.678 3.534 0.596 1.00 0.00 C
221
+ ATOM 220 CD1 PHE A 27 82.629 4.393 0.059 1.00 0.00 C
222
+ ATOM 221 CD2 PHE A 27 81.986 2.836 1.757 1.00 0.00 C
223
+ ATOM 222 CE1 PHE A 27 83.870 4.555 0.672 1.00 0.00 C
224
+ ATOM 223 CE2 PHE A 27 83.224 2.993 2.374 1.00 0.00 C
225
+ ATOM 224 CZ PHE A 27 84.165 3.852 1.830 1.00 0.00 C
226
+ ATOM 225 N VAL A 28 77.187 3.612 -0.538 1.00 0.00 N
227
+ ATOM 226 CA VAL A 28 76.225 3.596 -1.633 1.00 0.00 C
228
+ ATOM 227 C VAL A 28 74.983 4.394 -1.242 1.00 0.00 C
229
+ ATOM 228 CB VAL A 28 75.830 2.153 -2.021 1.00 0.00 C
230
+ ATOM 229 O VAL A 28 73.967 4.355 -1.940 1.00 0.00 O
231
+ ATOM 230 CG1 VAL A 28 77.047 1.375 -2.517 1.00 0.00 C
232
+ ATOM 231 CG2 VAL A 28 75.183 1.440 -0.834 1.00 0.00 C
233
+ ATOM 232 N LEU A 29 75.132 5.049 -0.113 1.00 0.00 N
234
+ ATOM 233 CA LEU A 29 73.985 5.850 0.300 1.00 0.00 C
235
+ ATOM 234 C LEU A 29 73.588 6.836 -0.793 1.00 0.00 C
236
+ ATOM 235 CB LEU A 29 74.298 6.605 1.595 1.00 0.00 C
237
+ ATOM 236 O LEU A 29 74.403 7.656 -1.223 1.00 0.00 O
238
+ ATOM 237 CG LEU A 29 73.133 7.356 2.241 1.00 0.00 C
239
+ ATOM 238 CD1 LEU A 29 72.111 6.370 2.796 1.00 0.00 C
240
+ ATOM 239 CD2 LEU A 29 73.638 8.286 3.339 1.00 0.00 C
241
+ ATOM 240 N GLY A 30 72.394 6.713 -1.375 1.00 0.00 N
242
+ ATOM 241 CA GLY A 30 71.894 7.590 -2.421 1.00 0.00 C
243
+ ATOM 242 C GLY A 30 72.251 7.117 -3.819 1.00 0.00 C
244
+ ATOM 243 O GLY A 30 71.901 7.766 -4.807 1.00 0.00 O
245
+ ATOM 244 N ALA A 31 73.040 6.064 -3.894 1.00 0.00 N
246
+ ATOM 245 CA ALA A 31 73.391 5.523 -5.205 1.00 0.00 C
247
+ ATOM 246 C ALA A 31 72.182 4.878 -5.875 1.00 0.00 C
248
+ ATOM 247 CB ALA A 31 74.527 4.511 -5.075 1.00 0.00 C
249
+ ATOM 248 O ALA A 31 71.375 4.221 -5.212 1.00 0.00 O
250
+ ATOM 249 N GLU A 32 71.947 5.031 -7.140 1.00 0.00 N
251
+ ATOM 250 CA GLU A 32 70.810 4.476 -7.868 1.00 0.00 C
252
+ ATOM 251 C GLU A 32 70.955 2.969 -8.054 1.00 0.00 C
253
+ ATOM 252 CB GLU A 32 70.654 5.163 -9.228 1.00 0.00 C
254
+ ATOM 253 O GLU A 32 69.974 2.229 -7.959 1.00 0.00 O
255
+ ATOM 254 CG GLU A 32 70.194 6.610 -9.137 1.00 0.00 C
256
+ ATOM 255 CD GLU A 32 69.975 7.257 -10.496 1.00 0.00 C
257
+ ATOM 256 OE1 GLU A 32 70.148 6.570 -11.529 1.00 0.00 O
258
+ ATOM 257 OE2 GLU A 32 69.629 8.458 -10.528 1.00 0.00 O
259
+ ATOM 258 N ASP A 33 72.147 2.403 -8.239 1.00 0.00 N
260
+ ATOM 259 CA ASP A 33 72.323 1.006 -8.625 1.00 0.00 C
261
+ ATOM 260 C ASP A 33 72.961 0.200 -7.497 1.00 0.00 C
262
+ ATOM 261 CB ASP A 33 73.175 0.904 -9.892 1.00 0.00 C
263
+ ATOM 262 O ASP A 33 73.321 -0.963 -7.685 1.00 0.00 O
264
+ ATOM 263 CG ASP A 33 74.557 1.511 -9.727 1.00 0.00 C
265
+ ATOM 264 OD1 ASP A 33 74.841 2.102 -8.663 1.00 0.00 O
266
+ ATOM 265 OD2 ASP A 33 75.368 1.401 -10.672 1.00 0.00 O
267
+ ATOM 266 N GLY A 34 73.094 0.882 -6.228 1.00 0.00 N
268
+ ATOM 267 CA GLY A 34 73.644 0.162 -5.091 1.00 0.00 C
269
+ ATOM 268 C GLY A 34 75.109 -0.193 -5.260 1.00 0.00 C
270
+ ATOM 269 O GLY A 34 75.591 -1.160 -4.667 1.00 0.00 O
271
+ ATOM 270 N CYS A 35 75.772 0.500 -6.175 1.00 0.00 N
272
+ ATOM 271 CA CYS A 35 77.193 0.295 -6.433 1.00 0.00 C
273
+ ATOM 272 C CYS A 35 77.988 1.563 -6.148 1.00 0.00 C
274
+ ATOM 273 CB CYS A 35 77.418 -0.145 -7.880 1.00 0.00 C
275
+ ATOM 274 O CYS A 35 77.428 2.661 -6.133 1.00 0.00 O
276
+ ATOM 275 SG CYS A 35 76.613 -1.706 -8.300 1.00 0.00 S
277
+ ATOM 276 N ILE A 36 79.222 1.410 -5.904 1.00 0.00 N
278
+ ATOM 277 CA ILE A 36 80.131 2.535 -5.716 1.00 0.00 C
279
+ ATOM 278 C ILE A 36 80.704 2.965 -7.065 1.00 0.00 C
280
+ ATOM 279 CB ILE A 36 81.273 2.182 -4.737 1.00 0.00 C
281
+ ATOM 280 O ILE A 36 81.426 2.201 -7.711 1.00 0.00 O
282
+ ATOM 281 CG1 ILE A 36 80.699 1.683 -3.406 1.00 0.00 C
283
+ ATOM 282 CG2 ILE A 36 82.191 3.389 -4.520 1.00 0.00 C
284
+ ATOM 283 CD1 ILE A 36 81.735 1.065 -2.477 1.00 0.00 C
285
+ ATOM 284 N SER A 37 80.362 4.071 -7.502 1.00 0.00 N
286
+ ATOM 285 CA SER A 37 80.995 4.703 -8.653 1.00 0.00 C
287
+ ATOM 286 C SER A 37 81.932 5.826 -8.222 1.00 0.00 C
288
+ ATOM 287 CB SER A 37 79.938 5.250 -9.614 1.00 0.00 C
289
+ ATOM 288 O SER A 37 82.140 6.044 -7.026 1.00 0.00 O
290
+ ATOM 289 OG SER A 37 79.320 6.407 -9.075 1.00 0.00 O
291
+ ATOM 290 N THR A 38 82.517 6.558 -9.161 1.00 0.00 N
292
+ ATOM 291 CA THR A 38 83.394 7.675 -8.825 1.00 0.00 C
293
+ ATOM 292 C THR A 38 82.638 8.736 -8.032 1.00 0.00 C
294
+ ATOM 293 CB THR A 38 84.000 8.309 -10.090 1.00 0.00 C
295
+ ATOM 294 O THR A 38 83.213 9.402 -7.171 1.00 0.00 O
296
+ ATOM 295 CG2 THR A 38 84.960 7.346 -10.782 1.00 0.00 C
297
+ ATOM 296 OG1 THR A 38 82.947 8.651 -10.998 1.00 0.00 O
298
+ ATOM 297 N LYS A 39 81.334 8.911 -8.307 1.00 0.00 N
299
+ ATOM 298 CA LYS A 39 80.513 9.887 -7.597 1.00 0.00 C
300
+ ATOM 299 C LYS A 39 80.424 9.553 -6.111 1.00 0.00 C
301
+ ATOM 300 CB LYS A 39 79.110 9.951 -8.204 1.00 0.00 C
302
+ ATOM 301 O LYS A 39 80.689 10.405 -5.260 1.00 0.00 O
303
+ ATOM 302 CG LYS A 39 78.212 11.007 -7.576 1.00 0.00 C
304
+ ATOM 303 CD LYS A 39 76.820 10.997 -8.196 1.00 0.00 C
305
+ ATOM 304 CE LYS A 39 75.897 11.998 -7.514 1.00 0.00 C
306
+ ATOM 305 NZ LYS A 39 74.523 11.973 -8.100 1.00 0.00 N
307
+ ATOM 306 N GLU A 40 80.040 8.314 -5.801 1.00 0.00 N
308
+ ATOM 307 CA GLU A 40 79.897 7.905 -4.406 1.00 0.00 C
309
+ ATOM 308 C GLU A 40 81.249 7.871 -3.700 1.00 0.00 C
310
+ ATOM 309 CB GLU A 40 79.220 6.535 -4.314 1.00 0.00 C
311
+ ATOM 310 O GLU A 40 81.360 8.276 -2.540 1.00 0.00 O
312
+ ATOM 311 CG GLU A 40 77.728 6.565 -4.610 1.00 0.00 C
313
+ ATOM 312 CD GLU A 40 77.412 6.715 -6.090 1.00 0.00 C
314
+ ATOM 313 OE1 GLU A 40 78.042 6.019 -6.918 1.00 0.00 O
315
+ ATOM 314 OE2 GLU A 40 76.529 7.536 -6.424 1.00 0.00 O
316
+ ATOM 315 N LEU A 41 82.235 7.388 -4.344 1.00 0.00 N
317
+ ATOM 316 CA LEU A 41 83.575 7.367 -3.769 1.00 0.00 C
318
+ ATOM 317 C LEU A 41 84.075 8.783 -3.503 1.00 0.00 C
319
+ ATOM 318 CB LEU A 41 84.547 6.636 -4.700 1.00 0.00 C
320
+ ATOM 319 O LEU A 41 84.644 9.056 -2.444 1.00 0.00 O
321
+ ATOM 320 CG LEU A 41 85.999 6.546 -4.228 1.00 0.00 C
322
+ ATOM 321 CD1 LEU A 41 86.070 5.876 -2.860 1.00 0.00 C
323
+ ATOM 322 CD2 LEU A 41 86.845 5.788 -5.246 1.00 0.00 C
324
+ ATOM 323 N GLY A 42 83.935 9.689 -4.473 1.00 0.00 N
325
+ ATOM 324 CA GLY A 42 84.335 11.074 -4.277 1.00 0.00 C
326
+ ATOM 325 C GLY A 42 83.680 11.719 -3.070 1.00 0.00 C
327
+ ATOM 326 O GLY A 42 84.339 12.422 -2.301 1.00 0.00 O
328
+ ATOM 327 N LYS A 43 82.381 11.448 -2.913 1.00 0.00 N
329
+ ATOM 328 CA LYS A 43 81.650 11.992 -1.772 1.00 0.00 C
330
+ ATOM 329 C LYS A 43 82.285 11.557 -0.454 1.00 0.00 C
331
+ ATOM 330 CB LYS A 43 80.184 11.557 -1.817 1.00 0.00 C
332
+ ATOM 331 O LYS A 43 82.509 12.381 0.433 1.00 0.00 O
333
+ ATOM 332 CG LYS A 43 79.322 12.172 -0.724 1.00 0.00 C
334
+ ATOM 333 CD LYS A 43 77.887 11.666 -0.793 1.00 0.00 C
335
+ ATOM 334 CE LYS A 43 77.043 12.219 0.348 1.00 0.00 C
336
+ ATOM 335 NZ LYS A 43 75.652 11.676 0.322 1.00 0.00 N
337
+ ATOM 336 N VAL A 44 82.578 10.316 -0.359 1.00 0.00 N
338
+ ATOM 337 CA VAL A 44 83.131 9.776 0.878 1.00 0.00 C
339
+ ATOM 338 C VAL A 44 84.536 10.332 1.102 1.00 0.00 C
340
+ ATOM 339 CB VAL A 44 83.167 8.232 0.858 1.00 0.00 C
341
+ ATOM 340 O VAL A 44 84.880 10.738 2.215 1.00 0.00 O
342
+ ATOM 341 CG1 VAL A 44 83.960 7.694 2.047 1.00 0.00 C
343
+ ATOM 342 CG2 VAL A 44 81.747 7.666 0.858 1.00 0.00 C
344
+ ATOM 343 N MET A 45 85.272 10.349 0.025 1.00 0.00 N
345
+ ATOM 344 CA MET A 45 86.633 10.864 0.148 1.00 0.00 C
346
+ ATOM 345 C MET A 45 86.625 12.328 0.571 1.00 0.00 C
347
+ ATOM 346 CB MET A 45 87.390 10.705 -1.171 1.00 0.00 C
348
+ ATOM 347 O MET A 45 87.432 12.742 1.406 1.00 0.00 O
349
+ ATOM 348 CG MET A 45 87.624 9.257 -1.573 1.00 0.00 C
350
+ ATOM 349 SD MET A 45 88.774 8.390 -0.437 1.00 0.00 S
351
+ ATOM 350 CE MET A 45 90.355 9.095 -0.983 1.00 0.00 C
352
+ ATOM 351 N ARG A 46 85.761 13.125 0.035 1.00 0.00 N
353
+ ATOM 352 CA ARG A 46 85.669 14.536 0.398 1.00 0.00 C
354
+ ATOM 353 C ARG A 46 85.212 14.700 1.844 1.00 0.00 C
355
+ ATOM 354 CB ARG A 46 84.712 15.273 -0.541 1.00 0.00 C
356
+ ATOM 355 O ARG A 46 85.711 15.568 2.563 1.00 0.00 O
357
+ ATOM 356 CG ARG A 46 85.283 15.525 -1.928 1.00 0.00 C
358
+ ATOM 357 CD ARG A 46 84.402 16.468 -2.737 1.00 0.00 C
359
+ ATOM 358 NE ARG A 46 83.118 15.856 -3.065 1.00 0.00 N
360
+ ATOM 359 NH1 ARG A 46 83.856 14.861 -5.016 1.00 0.00 N
361
+ ATOM 360 NH2 ARG A 46 81.680 14.600 -4.342 1.00 0.00 N
362
+ ATOM 361 CZ ARG A 46 82.887 15.107 -4.140 1.00 0.00 C
363
+ ATOM 362 N MET A 47 84.330 13.813 2.291 1.00 0.00 N
364
+ ATOM 363 CA MET A 47 83.898 13.834 3.686 1.00 0.00 C
365
+ ATOM 364 C MET A 47 85.064 13.533 4.621 1.00 0.00 C
366
+ ATOM 365 CB MET A 47 82.769 12.828 3.916 1.00 0.00 C
367
+ ATOM 366 O MET A 47 85.094 14.011 5.756 1.00 0.00 O
368
+ ATOM 367 CG MET A 47 81.437 13.256 3.323 1.00 0.00 C
369
+ ATOM 368 SD MET A 47 80.113 12.016 3.600 1.00 0.00 S
370
+ ATOM 369 CE MET A 47 79.897 12.173 5.394 1.00 0.00 C
371
+ ATOM 370 N LEU A 48 85.995 12.810 4.132 1.00 0.00 N
372
+ ATOM 371 CA LEU A 48 87.169 12.464 4.926 1.00 0.00 C
373
+ ATOM 372 C LEU A 48 88.254 13.526 4.783 1.00 0.00 C
374
+ ATOM 373 CB LEU A 48 87.717 11.098 4.505 1.00 0.00 C
375
+ ATOM 374 O LEU A 48 89.371 13.349 5.276 1.00 0.00 O
376
+ ATOM 375 CG LEU A 48 86.826 9.890 4.797 1.00 0.00 C
377
+ ATOM 376 CD1 LEU A 48 87.426 8.629 4.186 1.00 0.00 C
378
+ ATOM 377 CD2 LEU A 48 86.628 9.722 6.300 1.00 0.00 C
379
+ ATOM 378 N GLY A 49 88.013 14.558 4.068 1.00 0.00 N
380
+ ATOM 379 CA GLY A 49 88.936 15.678 3.961 1.00 0.00 C
381
+ ATOM 380 C GLY A 49 89.949 15.512 2.845 1.00 0.00 C
382
+ ATOM 381 O GLY A 49 90.957 16.222 2.804 1.00 0.00 O
383
+ ATOM 382 N GLN A 50 89.608 14.509 1.977 1.00 0.00 N
384
+ ATOM 383 CA GLN A 50 90.445 14.322 0.796 1.00 0.00 C
385
+ ATOM 384 C GLN A 50 89.843 15.018 -0.421 1.00 0.00 C
386
+ ATOM 385 CB GLN A 50 90.640 12.833 0.505 1.00 0.00 C
387
+ ATOM 386 O GLN A 50 88.645 15.311 -0.445 1.00 0.00 O
388
+ ATOM 387 CG GLN A 50 91.266 12.058 1.657 1.00 0.00 C
389
+ ATOM 388 CD GLN A 50 92.701 12.467 1.928 1.00 0.00 C
390
+ ATOM 389 NE2 GLN A 50 93.118 12.373 3.186 1.00 0.00 N
391
+ ATOM 390 OE1 GLN A 50 93.431 12.862 1.013 1.00 0.00 O
392
+ ATOM 391 N ASN A 51 90.629 15.342 -1.414 1.00 0.00 N
393
+ ATOM 392 CA ASN A 51 90.209 15.967 -2.663 1.00 0.00 C
394
+ ATOM 393 C ASN A 51 90.785 15.241 -3.876 1.00 0.00 C
395
+ ATOM 394 CB ASN A 51 90.616 17.443 -2.687 1.00 0.00 C
396
+ ATOM 395 O ASN A 51 91.617 15.792 -4.597 1.00 0.00 O
397
+ ATOM 396 CG ASN A 51 89.824 18.250 -3.697 1.00 0.00 C
398
+ ATOM 397 ND2 ASN A 51 90.454 19.274 -4.263 1.00 0.00 N
399
+ ATOM 398 OD1 ASN A 51 88.657 17.957 -3.966 1.00 0.00 O
400
+ ATOM 399 N PRO A 52 90.251 14.113 -4.128 1.00 0.00 N
401
+ ATOM 400 CA PRO A 52 90.792 13.336 -5.247 1.00 0.00 C
402
+ ATOM 401 C PRO A 52 90.383 13.896 -6.607 1.00 0.00 C
403
+ ATOM 402 CB PRO A 52 90.199 11.943 -5.029 1.00 0.00 C
404
+ ATOM 403 O PRO A 52 89.277 14.426 -6.753 1.00 0.00 O
405
+ ATOM 404 CG PRO A 52 88.901 12.186 -4.327 1.00 0.00 C
406
+ ATOM 405 CD PRO A 52 89.065 13.372 -3.419 1.00 0.00 C
407
+ ATOM 406 N THR A 53 91.244 13.826 -7.568 1.00 0.00 N
408
+ ATOM 407 CA THR A 53 90.878 14.158 -8.940 1.00 0.00 C
409
+ ATOM 408 C THR A 53 89.991 13.070 -9.542 1.00 0.00 C
410
+ ATOM 409 CB THR A 53 92.125 14.352 -9.821 1.00 0.00 C
411
+ ATOM 410 O THR A 53 89.980 11.935 -9.061 1.00 0.00 O
412
+ ATOM 411 CG2 THR A 53 93.104 15.330 -9.180 1.00 0.00 C
413
+ ATOM 412 OG1 THR A 53 92.777 13.090 -10.002 1.00 0.00 O
414
+ ATOM 413 N PRO A 54 89.183 13.454 -10.540 1.00 0.00 N
415
+ ATOM 414 CA PRO A 54 88.392 12.436 -11.234 1.00 0.00 C
416
+ ATOM 415 C PRO A 54 89.237 11.261 -11.719 1.00 0.00 C
417
+ ATOM 416 CB PRO A 54 87.793 13.203 -12.417 1.00 0.00 C
418
+ ATOM 417 O PRO A 54 88.788 10.112 -11.674 1.00 0.00 O
419
+ ATOM 418 CG PRO A 54 87.700 14.618 -11.946 1.00 0.00 C
420
+ ATOM 419 CD PRO A 54 88.877 14.904 -11.059 1.00 0.00 C
421
+ ATOM 420 N GLU A 55 90.515 11.494 -12.159 1.00 0.00 N
422
+ ATOM 421 CA GLU A 55 91.406 10.437 -12.629 1.00 0.00 C
423
+ ATOM 422 C GLU A 55 91.824 9.519 -11.484 1.00 0.00 C
424
+ ATOM 423 CB GLU A 55 92.644 11.038 -13.300 1.00 0.00 C
425
+ ATOM 424 O GLU A 55 91.899 8.300 -11.655 1.00 0.00 O
426
+ ATOM 425 CG GLU A 55 92.349 11.742 -14.617 1.00 0.00 C
427
+ ATOM 426 CD GLU A 55 91.726 13.117 -14.435 1.00 0.00 C
428
+ ATOM 427 OE1 GLU A 55 91.861 13.704 -13.337 1.00 0.00 O
429
+ ATOM 428 OE2 GLU A 55 91.098 13.612 -15.397 1.00 0.00 O
430
+ ATOM 429 N GLU A 56 92.104 10.148 -10.345 1.00 0.00 N
431
+ ATOM 430 CA GLU A 56 92.469 9.354 -9.176 1.00 0.00 C
432
+ ATOM 431 C GLU A 56 91.312 8.462 -8.734 1.00 0.00 C
433
+ ATOM 432 CB GLU A 56 92.905 10.261 -8.024 1.00 0.00 C
434
+ ATOM 433 O GLU A 56 91.513 7.291 -8.407 1.00 0.00 O
435
+ ATOM 434 CG GLU A 56 94.277 10.887 -8.221 1.00 0.00 C
436
+ ATOM 435 CD GLU A 56 94.613 11.938 -7.173 1.00 0.00 C
437
+ ATOM 436 OE1 GLU A 56 93.679 12.528 -6.585 1.00 0.00 O
438
+ ATOM 437 OE2 GLU A 56 95.820 12.172 -6.940 1.00 0.00 O
439
+ ATOM 438 N LEU A 57 90.109 9.046 -8.805 1.00 0.00 N
440
+ ATOM 439 CA LEU A 57 88.927 8.281 -8.425 1.00 0.00 C
441
+ ATOM 440 C LEU A 57 88.716 7.100 -9.366 1.00 0.00 C
442
+ ATOM 441 CB LEU A 57 87.686 9.177 -8.427 1.00 0.00 C
443
+ ATOM 442 O LEU A 57 88.452 5.983 -8.917 1.00 0.00 O
444
+ ATOM 443 CG LEU A 57 87.594 10.213 -7.304 1.00 0.00 C
445
+ ATOM 444 CD1 LEU A 57 86.448 11.183 -7.570 1.00 0.00 C
446
+ ATOM 445 CD2 LEU A 57 87.417 9.525 -5.956 1.00 0.00 C
447
+ ATOM 446 N GLN A 58 88.873 7.326 -10.598 1.00 0.00 N
448
+ ATOM 447 CA GLN A 58 88.688 6.265 -11.583 1.00 0.00 C
449
+ ATOM 448 C GLN A 58 89.725 5.161 -11.402 1.00 0.00 C
450
+ ATOM 449 CB GLN A 58 88.763 6.831 -13.002 1.00 0.00 C
451
+ ATOM 450 O GLN A 58 89.406 3.976 -11.528 1.00 0.00 O
452
+ ATOM 451 CG GLN A 58 88.365 5.833 -14.082 1.00 0.00 C
453
+ ATOM 452 CD GLN A 58 86.934 5.352 -13.938 1.00 0.00 C
454
+ ATOM 453 NE2 GLN A 58 86.746 4.037 -13.954 1.00 0.00 N
455
+ ATOM 454 OE1 GLN A 58 86.005 6.156 -13.813 1.00 0.00 O
456
+ ATOM 455 N GLU A 59 90.952 5.540 -11.119 1.00 0.00 N
457
+ ATOM 456 CA GLU A 59 92.011 4.562 -10.890 1.00 0.00 C
458
+ ATOM 457 C GLU A 59 91.700 3.682 -9.683 1.00 0.00 C
459
+ ATOM 458 CB GLU A 59 93.359 5.263 -10.697 1.00 0.00 C
460
+ ATOM 459 O GLU A 59 91.934 2.473 -9.712 1.00 0.00 O
461
+ ATOM 460 CG GLU A 59 93.958 5.807 -11.986 1.00 0.00 C
462
+ ATOM 461 CD GLU A 59 95.218 6.628 -11.761 1.00 0.00 C
463
+ ATOM 462 OE1 GLU A 59 95.680 6.725 -10.601 1.00 0.00 O
464
+ ATOM 463 OE2 GLU A 59 95.747 7.179 -12.752 1.00 0.00 O
465
+ ATOM 464 N MET A 60 91.184 4.324 -8.709 1.00 0.00 N
466
+ ATOM 465 CA MET A 60 90.839 3.571 -7.507 1.00 0.00 C
467
+ ATOM 466 C MET A 60 89.736 2.559 -7.796 1.00 0.00 C
468
+ ATOM 467 CB MET A 60 90.400 4.517 -6.387 1.00 0.00 C
469
+ ATOM 468 O MET A 60 89.820 1.405 -7.372 1.00 0.00 O
470
+ ATOM 469 CG MET A 60 91.534 5.346 -5.805 1.00 0.00 C
471
+ ATOM 470 SD MET A 60 90.953 6.542 -4.542 1.00 0.00 S
472
+ ATOM 471 CE MET A 60 90.520 5.403 -3.197 1.00 0.00 C
473
+ ATOM 472 N ILE A 61 88.746 2.967 -8.533 1.00 0.00 N
474
+ ATOM 473 CA ILE A 61 87.644 2.089 -8.910 1.00 0.00 C
475
+ ATOM 474 C ILE A 61 88.166 0.952 -9.785 1.00 0.00 C
476
+ ATOM 475 CB ILE A 61 86.529 2.864 -9.647 1.00 0.00 C
477
+ ATOM 476 O ILE A 61 87.838 -0.215 -9.559 1.00 0.00 O
478
+ ATOM 477 CG1 ILE A 61 85.818 3.822 -8.684 1.00 0.00 C
479
+ ATOM 478 CG2 ILE A 61 85.534 1.896 -10.293 1.00 0.00 C
480
+ ATOM 479 CD1 ILE A 61 84.959 3.122 -7.638 1.00 0.00 C
481
+ ATOM 480 N ASP A 62 89.022 1.252 -10.745 1.00 0.00 N
482
+ ATOM 481 CA ASP A 62 89.546 0.258 -11.677 1.00 0.00 C
483
+ ATOM 482 C ASP A 62 90.361 -0.804 -10.945 1.00 0.00 C
484
+ ATOM 483 CB ASP A 62 90.402 0.931 -12.752 1.00 0.00 C
485
+ ATOM 484 O ASP A 62 90.353 -1.975 -11.331 1.00 0.00 O
486
+ ATOM 485 CG ASP A 62 89.584 1.740 -13.742 1.00 0.00 C
487
+ ATOM 486 OD1 ASP A 62 88.340 1.627 -13.741 1.00 0.00 O
488
+ ATOM 487 OD2 ASP A 62 90.190 2.496 -14.533 1.00 0.00 O
489
+ ATOM 488 N GLU A 63 90.957 -0.391 -9.937 1.00 0.00 N
490
+ ATOM 489 CA GLU A 63 91.806 -1.308 -9.183 1.00 0.00 C
491
+ ATOM 490 C GLU A 63 90.982 -2.412 -8.528 1.00 0.00 C
492
+ ATOM 491 CB GLU A 63 92.606 -0.549 -8.120 1.00 0.00 C
493
+ ATOM 492 O GLU A 63 91.441 -3.550 -8.409 1.00 0.00 O
494
+ ATOM 493 CG GLU A 63 93.614 -1.413 -7.376 1.00 0.00 C
495
+ ATOM 494 CD GLU A 63 94.520 -0.616 -6.450 1.00 0.00 C
496
+ ATOM 495 OE1 GLU A 63 94.446 0.633 -6.458 1.00 0.00 O
497
+ ATOM 496 OE2 GLU A 63 95.311 -1.247 -5.714 1.00 0.00 O
498
+ ATOM 497 N VAL A 64 89.753 -2.077 -8.193 1.00 0.00 N
499
+ ATOM 498 CA VAL A 64 88.954 -3.022 -7.420 1.00 0.00 C
500
+ ATOM 499 C VAL A 64 87.859 -3.617 -8.302 1.00 0.00 C
501
+ ATOM 500 CB VAL A 64 88.331 -2.353 -6.174 1.00 0.00 C
502
+ ATOM 501 O VAL A 64 87.217 -4.600 -7.926 1.00 0.00 O
503
+ ATOM 502 CG1 VAL A 64 89.420 -1.892 -5.206 1.00 0.00 C
504
+ ATOM 503 CG2 VAL A 64 87.448 -1.177 -6.587 1.00 0.00 C
505
+ ATOM 504 N ASP A 65 87.599 -3.031 -9.401 1.00 0.00 N
506
+ ATOM 505 CA ASP A 65 86.533 -3.407 -10.324 1.00 0.00 C
507
+ ATOM 506 C ASP A 65 86.922 -4.637 -11.141 1.00 0.00 C
508
+ ATOM 507 CB ASP A 65 86.194 -2.242 -11.256 1.00 0.00 C
509
+ ATOM 508 O ASP A 65 87.331 -4.516 -12.299 1.00 0.00 O
510
+ ATOM 509 CG ASP A 65 85.047 -2.552 -12.201 1.00 0.00 C
511
+ ATOM 510 OD1 ASP A 65 84.245 -3.465 -11.908 1.00 0.00 O
512
+ ATOM 511 OD2 ASP A 65 84.946 -1.880 -13.250 1.00 0.00 O
513
+ ATOM 512 N GLU A 66 86.725 -5.798 -10.635 1.00 0.00 N
514
+ ATOM 513 CA GLU A 66 87.195 -7.041 -11.240 1.00 0.00 C
515
+ ATOM 514 C GLU A 66 86.413 -7.369 -12.508 1.00 0.00 C
516
+ ATOM 515 CB GLU A 66 87.090 -8.197 -10.242 1.00 0.00 C
517
+ ATOM 516 O GLU A 66 86.964 -7.930 -13.456 1.00 0.00 O
518
+ ATOM 517 CG GLU A 66 88.111 -8.132 -9.115 1.00 0.00 C
519
+ ATOM 518 CD GLU A 66 88.093 -9.361 -8.220 1.00 0.00 C
520
+ ATOM 519 OE1 GLU A 66 87.285 -10.283 -8.469 1.00 0.00 O
521
+ ATOM 520 OE2 GLU A 66 88.895 -9.400 -7.259 1.00 0.00 O
522
+ ATOM 521 N ASP A 67 85.194 -7.002 -12.580 1.00 0.00 N
523
+ ATOM 522 CA ASP A 67 84.393 -7.390 -13.737 1.00 0.00 C
524
+ ATOM 523 C ASP A 67 84.377 -6.285 -14.790 1.00 0.00 C
525
+ ATOM 524 CB ASP A 67 82.963 -7.729 -13.310 1.00 0.00 C
526
+ ATOM 525 O ASP A 67 83.703 -6.406 -15.815 1.00 0.00 O
527
+ ATOM 526 CG ASP A 67 82.196 -6.524 -12.798 1.00 0.00 C
528
+ ATOM 527 OD1 ASP A 67 82.768 -5.414 -12.743 1.00 0.00 O
529
+ ATOM 528 OD2 ASP A 67 81.007 -6.685 -12.443 1.00 0.00 O
530
+ ATOM 529 N GLY A 68 84.958 -5.129 -14.539 1.00 0.00 N
531
+ ATOM 530 CA GLY A 68 85.108 -4.067 -15.521 1.00 0.00 C
532
+ ATOM 531 C GLY A 68 83.849 -3.241 -15.703 1.00 0.00 C
533
+ ATOM 532 O GLY A 68 83.649 -2.627 -16.753 1.00 0.00 O
534
+ ATOM 533 N SER A 69 82.928 -3.247 -14.840 1.00 0.00 N
535
+ ATOM 534 CA SER A 69 81.649 -2.557 -14.975 1.00 0.00 C
536
+ ATOM 535 C SER A 69 81.811 -1.052 -14.792 1.00 0.00 C
537
+ ATOM 536 CB SER A 69 80.639 -3.097 -13.963 1.00 0.00 C
538
+ ATOM 537 O SER A 69 80.922 -0.278 -15.151 1.00 0.00 O
539
+ ATOM 538 OG SER A 69 81.019 -2.755 -12.642 1.00 0.00 O
540
+ ATOM 539 N GLY A 70 83.009 -0.614 -14.219 1.00 0.00 N
541
+ ATOM 540 CA GLY A 70 83.205 0.795 -13.917 1.00 0.00 C
542
+ ATOM 541 C GLY A 70 82.703 1.186 -12.540 1.00 0.00 C
543
+ ATOM 542 O GLY A 70 82.777 2.355 -12.155 1.00 0.00 O
544
+ ATOM 543 N THR A 71 82.092 0.292 -11.834 1.00 0.00 N
545
+ ATOM 544 CA THR A 71 81.588 0.480 -10.478 1.00 0.00 C
546
+ ATOM 545 C THR A 71 82.008 -0.680 -9.580 1.00 0.00 C
547
+ ATOM 546 CB THR A 71 80.055 0.613 -10.466 1.00 0.00 C
548
+ ATOM 547 O THR A 71 82.525 -1.690 -10.063 1.00 0.00 O
549
+ ATOM 548 CG2 THR A 71 79.590 1.718 -11.410 1.00 0.00 C
550
+ ATOM 549 OG1 THR A 71 79.469 -0.628 -10.877 1.00 0.00 O
551
+ ATOM 550 N VAL A 72 81.918 -0.469 -8.334 1.00 0.00 N
552
+ ATOM 551 CA VAL A 72 82.249 -1.490 -7.345 1.00 0.00 C
553
+ ATOM 552 C VAL A 72 80.975 -1.983 -6.664 1.00 0.00 C
554
+ ATOM 553 CB VAL A 72 83.244 -0.956 -6.290 1.00 0.00 C
555
+ ATOM 554 O VAL A 72 80.248 -1.200 -6.050 1.00 0.00 O
556
+ ATOM 555 CG1 VAL A 72 83.593 -2.046 -5.278 1.00 0.00 C
557
+ ATOM 556 CG2 VAL A 72 84.508 -0.429 -6.968 1.00 0.00 C
558
+ ATOM 557 N ASP A 73 80.646 -3.317 -6.846 1.00 0.00 N
559
+ ATOM 558 CA ASP A 73 79.506 -3.873 -6.123 1.00 0.00 C
560
+ ATOM 559 C ASP A 73 79.948 -4.513 -4.808 1.00 0.00 C
561
+ ATOM 560 CB ASP A 73 78.773 -4.900 -6.987 1.00 0.00 C
562
+ ATOM 561 O ASP A 73 81.127 -4.459 -4.451 1.00 0.00 O
563
+ ATOM 562 CG ASP A 73 79.651 -6.071 -7.391 1.00 0.00 C
564
+ ATOM 563 OD1 ASP A 73 80.591 -6.416 -6.643 1.00 0.00 O
565
+ ATOM 564 OD2 ASP A 73 79.404 -6.653 -8.470 1.00 0.00 O
566
+ ATOM 565 N PHE A 74 79.078 -5.021 -4.049 1.00 0.00 N
567
+ ATOM 566 CA PHE A 74 79.367 -5.512 -2.707 1.00 0.00 C
568
+ ATOM 567 C PHE A 74 80.378 -6.652 -2.753 1.00 0.00 C
569
+ ATOM 568 CB PHE A 74 78.081 -5.978 -2.015 1.00 0.00 C
570
+ ATOM 569 O PHE A 74 81.257 -6.744 -1.893 1.00 0.00 O
571
+ ATOM 570 CG PHE A 74 78.294 -6.479 -0.612 1.00 0.00 C
572
+ ATOM 571 CD1 PHE A 74 78.830 -5.648 0.364 1.00 0.00 C
573
+ ATOM 572 CD2 PHE A 74 77.958 -7.783 -0.269 1.00 0.00 C
574
+ ATOM 573 CE1 PHE A 74 79.029 -6.110 1.663 1.00 0.00 C
575
+ ATOM 574 CE2 PHE A 74 78.154 -8.251 1.027 1.00 0.00 C
576
+ ATOM 575 CZ PHE A 74 78.689 -7.412 1.992 1.00 0.00 C
577
+ ATOM 576 N ASP A 75 80.281 -7.573 -3.735 1.00 0.00 N
578
+ ATOM 577 CA ASP A 75 81.217 -8.687 -3.852 1.00 0.00 C
579
+ ATOM 578 C ASP A 75 82.645 -8.186 -4.050 1.00 0.00 C
580
+ ATOM 579 CB ASP A 75 80.817 -9.605 -5.009 1.00 0.00 C
581
+ ATOM 580 O ASP A 75 83.578 -8.687 -3.419 1.00 0.00 O
582
+ ATOM 581 CG ASP A 75 79.551 -10.396 -4.727 1.00 0.00 C
583
+ ATOM 582 OD1 ASP A 75 79.250 -10.663 -3.545 1.00 0.00 O
584
+ ATOM 583 OD2 ASP A 75 78.851 -10.758 -5.698 1.00 0.00 O
585
+ ATOM 584 N GLU A 76 82.800 -7.191 -4.912 1.00 0.00 N
586
+ ATOM 585 CA GLU A 76 84.123 -6.616 -5.137 1.00 0.00 C
587
+ ATOM 586 C GLU A 76 84.621 -5.874 -3.900 1.00 0.00 C
588
+ ATOM 587 CB GLU A 76 84.100 -5.672 -6.342 1.00 0.00 C
589
+ ATOM 588 O GLU A 76 85.815 -5.898 -3.594 1.00 0.00 O
590
+ ATOM 589 CG GLU A 76 83.917 -6.382 -7.676 1.00 0.00 C
591
+ ATOM 590 CD GLU A 76 83.568 -5.438 -8.816 1.00 0.00 C
592
+ ATOM 591 OE1 GLU A 76 83.015 -4.346 -8.552 1.00 0.00 O
593
+ ATOM 592 OE2 GLU A 76 83.850 -5.792 -9.982 1.00 0.00 O
594
+ ATOM 593 N PHE A 77 83.672 -5.234 -3.222 1.00 0.00 N
595
+ ATOM 594 CA PHE A 77 84.004 -4.536 -1.985 1.00 0.00 C
596
+ ATOM 595 C PHE A 77 84.491 -5.517 -0.924 1.00 0.00 C
597
+ ATOM 596 CB PHE A 77 82.791 -3.759 -1.463 1.00 0.00 C
598
+ ATOM 597 O PHE A 77 85.466 -5.245 -0.222 1.00 0.00 O
599
+ ATOM 598 CG PHE A 77 83.087 -2.913 -0.255 1.00 0.00 C
600
+ ATOM 599 CD1 PHE A 77 83.716 -1.680 -0.388 1.00 0.00 C
601
+ ATOM 600 CD2 PHE A 77 82.735 -3.350 1.016 1.00 0.00 C
602
+ ATOM 601 CE1 PHE A 77 83.990 -0.896 0.730 1.00 0.00 C
603
+ ATOM 602 CE2 PHE A 77 83.007 -2.571 2.137 1.00 0.00 C
604
+ ATOM 603 CZ PHE A 77 83.635 -1.345 1.992 1.00 0.00 C
605
+ ATOM 604 N LEU A 78 83.854 -6.719 -0.818 1.00 0.00 N
606
+ ATOM 605 CA LEU A 78 84.267 -7.746 0.131 1.00 0.00 C
607
+ ATOM 606 C LEU A 78 85.695 -8.204 -0.149 1.00 0.00 C
608
+ ATOM 607 CB LEU A 78 83.314 -8.944 0.075 1.00 0.00 C
609
+ ATOM 608 O LEU A 78 86.496 -8.354 0.776 1.00 0.00 O
610
+ ATOM 609 CG LEU A 78 81.984 -8.786 0.813 1.00 0.00 C
611
+ ATOM 610 CD1 LEU A 78 81.108 -10.015 0.593 1.00 0.00 C
612
+ ATOM 611 CD2 LEU A 78 82.221 -8.552 2.301 1.00 0.00 C
613
+ ATOM 612 N VAL A 79 85.981 -8.409 -1.430 1.00 0.00 N
614
+ ATOM 613 CA VAL A 79 87.311 -8.874 -1.808 1.00 0.00 C
615
+ ATOM 614 C VAL A 79 88.352 -7.821 -1.434 1.00 0.00 C
616
+ ATOM 615 CB VAL A 79 87.394 -9.192 -3.319 1.00 0.00 C
617
+ ATOM 616 O VAL A 79 89.414 -8.150 -0.899 1.00 0.00 O
618
+ ATOM 617 CG1 VAL A 79 88.838 -9.464 -3.735 1.00 0.00 C
619
+ ATOM 618 CG2 VAL A 79 86.502 -10.385 -3.660 1.00 0.00 C
620
+ ATOM 619 N MET A 80 87.997 -6.548 -1.681 1.00 0.00 N
621
+ ATOM 620 CA MET A 80 88.890 -5.449 -1.324 1.00 0.00 C
622
+ ATOM 621 C MET A 80 89.125 -5.406 0.182 1.00 0.00 C
623
+ ATOM 622 CB MET A 80 88.319 -4.113 -1.803 1.00 0.00 C
624
+ ATOM 623 O MET A 80 90.261 -5.255 0.633 1.00 0.00 O
625
+ ATOM 624 CG MET A 80 89.181 -2.913 -1.442 1.00 0.00 C
626
+ ATOM 625 SD MET A 80 88.260 -1.331 -1.547 1.00 0.00 S
627
+ ATOM 626 CE MET A 80 86.787 -1.752 -0.574 1.00 0.00 C
628
+ ATOM 627 N MET A 81 88.103 -5.603 0.973 1.00 0.00 N
629
+ ATOM 628 CA MET A 81 88.227 -5.531 2.426 1.00 0.00 C
630
+ ATOM 629 C MET A 81 89.095 -6.669 2.955 1.00 0.00 C
631
+ ATOM 630 CB MET A 81 86.849 -5.574 3.087 1.00 0.00 C
632
+ ATOM 631 O MET A 81 89.928 -6.461 3.838 1.00 0.00 O
633
+ ATOM 632 CG MET A 81 86.034 -4.307 2.887 1.00 0.00 C
634
+ ATOM 633 SD MET A 81 86.902 -2.809 3.496 1.00 0.00 S
635
+ ATOM 634 CE MET A 81 87.018 -3.202 5.263 1.00 0.00 C
636
+ ATOM 635 N VAL A 82 88.898 -7.811 2.359 1.00 0.00 N
637
+ ATOM 636 CA VAL A 82 89.687 -8.966 2.774 1.00 0.00 C
638
+ ATOM 637 C VAL A 82 91.155 -8.746 2.417 1.00 0.00 C
639
+ ATOM 638 CB VAL A 82 89.170 -10.270 2.124 1.00 0.00 C
640
+ ATOM 639 O VAL A 82 92.048 -9.102 3.188 1.00 0.00 O
641
+ ATOM 640 CG1 VAL A 82 90.176 -11.404 2.314 1.00 0.00 C
642
+ ATOM 641 CG2 VAL A 82 87.811 -10.653 2.706 1.00 0.00 C
643
+ ATOM 642 N ARG A 83 91.383 -8.152 1.273 1.00 0.00 N
644
+ ATOM 643 CA ARG A 83 92.754 -7.825 0.893 1.00 0.00 C
645
+ ATOM 644 C ARG A 83 93.390 -6.876 1.903 1.00 0.00 C
646
+ ATOM 645 CB ARG A 83 92.791 -7.203 -0.505 1.00 0.00 C
647
+ ATOM 646 O ARG A 83 94.541 -7.065 2.300 1.00 0.00 O
648
+ ATOM 647 CG ARG A 83 94.184 -7.124 -1.108 1.00 0.00 C
649
+ ATOM 648 CD ARG A 83 94.149 -6.626 -2.546 1.00 0.00 C
650
+ ATOM 649 NE ARG A 83 95.421 -6.025 -2.938 1.00 0.00 N
651
+ ATOM 650 NH1 ARG A 83 94.668 -5.270 -4.988 1.00 0.00 N
652
+ ATOM 651 NH2 ARG A 83 96.833 -4.884 -4.345 1.00 0.00 N
653
+ ATOM 652 CZ ARG A 83 95.638 -5.395 -4.090 1.00 0.00 C
654
+ ATOM 653 N CYS A 84 92.643 -5.904 2.276 1.00 0.00 N
655
+ ATOM 654 CA CYS A 84 93.134 -4.938 3.252 1.00 0.00 C
656
+ ATOM 655 C CYS A 84 93.426 -5.611 4.587 1.00 0.00 C
657
+ ATOM 656 CB CYS A 84 92.120 -3.811 3.450 1.00 0.00 C
658
+ ATOM 657 O CYS A 84 94.422 -5.299 5.242 1.00 0.00 O
659
+ ATOM 658 SG CYS A 84 91.993 -2.691 2.038 1.00 0.00 S
660
+ ATOM 659 N MET A 85 92.641 -6.500 4.948 1.00 0.00 N
661
+ ATOM 660 CA MET A 85 92.822 -7.206 6.213 1.00 0.00 C
662
+ ATOM 661 C MET A 85 94.063 -8.091 6.170 1.00 0.00 C
663
+ ATOM 662 CB MET A 85 91.588 -8.050 6.539 1.00 0.00 C
664
+ ATOM 663 O MET A 85 94.806 -8.175 7.150 1.00 0.00 O
665
+ ATOM 664 CG MET A 85 90.394 -7.233 7.007 1.00 0.00 C
666
+ ATOM 665 SD MET A 85 88.910 -8.270 7.308 1.00 0.00 S
667
+ ATOM 666 CE MET A 85 89.479 -9.236 8.736 1.00 0.00 C
668
+ ATOM 667 N LYS A 86 94.237 -8.697 5.073 1.00 0.00 N
669
+ ATOM 668 CA LYS A 86 95.364 -9.618 4.948 1.00 0.00 C
670
+ ATOM 669 C LYS A 86 96.678 -8.861 4.778 1.00 0.00 C
671
+ ATOM 670 CB LYS A 86 95.152 -10.570 3.771 1.00 0.00 C
672
+ ATOM 671 O LYS A 86 97.719 -9.295 5.274 1.00 0.00 O
673
+ ATOM 672 CG LYS A 86 94.104 -11.645 4.023 1.00 0.00 C
674
+ ATOM 673 CD LYS A 86 94.232 -12.794 3.032 1.00 0.00 C
675
+ ATOM 674 CE LYS A 86 93.347 -13.971 3.422 1.00 0.00 C
676
+ ATOM 675 NZ LYS A 86 93.578 -15.154 2.539 1.00 0.00 N
677
+ ATOM 676 N ASP A 87 96.621 -7.843 3.925 1.00 0.00 N
678
+ ATOM 677 CA ASP A 87 97.808 -7.017 3.731 1.00 0.00 C
679
+ ATOM 678 C ASP A 87 98.211 -6.321 5.029 1.00 0.00 C
680
+ ATOM 679 CB ASP A 87 97.568 -5.979 2.632 1.00 0.00 C
681
+ ATOM 680 O ASP A 87 99.397 -6.092 5.274 1.00 0.00 O
682
+ ATOM 681 CG ASP A 87 97.574 -6.581 1.237 1.00 0.00 C
683
+ ATOM 682 OD1 ASP A 87 97.962 -7.759 1.084 1.00 0.00 O
684
+ ATOM 683 OD2 ASP A 87 97.191 -5.870 0.283 1.00 0.00 O
685
+ ATOM 684 N ASP A 88 97.279 -5.781 5.804 1.00 0.00 N
686
+ ATOM 685 CA ASP A 88 97.548 -5.167 7.100 1.00 0.00 C
687
+ ATOM 686 C ASP A 88 98.071 -6.197 8.099 1.00 0.00 C
688
+ ATOM 687 CB ASP A 88 96.288 -4.495 7.649 1.00 0.00 C
689
+ ATOM 688 O ASP A 88 98.726 -5.841 9.081 1.00 0.00 O
690
+ ATOM 689 CG ASP A 88 96.013 -3.142 7.018 1.00 0.00 C
691
+ ATOM 690 OD1 ASP A 88 96.903 -2.601 6.327 1.00 0.00 O
692
+ ATOM 691 OD2 ASP A 88 94.900 -2.610 7.216 1.00 0.00 O
693
+ ATOM 692 N SER A 89 98.211 -7.472 7.772 1.00 0.00 N
694
+ ATOM 693 CA SER A 89 98.775 -8.470 8.675 1.00 0.00 C
695
+ ATOM 694 C SER A 89 100.210 -8.812 8.293 1.00 0.00 C
696
+ ATOM 695 CB SER A 89 97.922 -9.739 8.671 1.00 0.00 C
697
+ ATOM 696 O SER A 89 101.054 -9.031 9.164 1.00 0.00 O
698
+ ATOM 697 OG SER A 89 97.498 -10.057 7.355 1.00 0.00 O
699
+ ATOM 698 OXT SER A 89 99.883 -8.718 7.148 1.00 0.00 O
700
+ TER 699 SER A 89
701
+ END
1lxf/1lxf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nf8/1nf8_ligand.mol2 ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nf8_ligand
7
+ 24 24 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 6.0430 20.8580 75.2370 C.2 1 ISC 0.0148
14
+ 2 C2 5.8600 21.4630 73.8410 C.3 1 ISC 0.1311
15
+ 3 O3 4.6730 22.1250 73.7890 O.3 1 ISC -0.3740
16
+ 4 C3 6.2820 20.7470 72.7800 C.3 1 ISC 0.1474
17
+ 5 C4 6.1200 19.2830 72.8920 C.2 1 ISC -0.0423
18
+ 6 C5 6.0980 18.6590 74.1370 C.2 1 ISC -0.0785
19
+ 7 C6 6.1280 19.3940 75.3370 C.2 1 ISC -0.0711
20
+ 8 C 6.0480 21.6670 76.5190 C.2 1 ISC 0.0585
21
+ 9 O2 5.8480 22.8860 76.3170 O.co2 1 ISC -0.5631
22
+ 10 O1 6.2470 21.2140 77.6550 O.co2 1 ISC -0.5631
23
+ 11 C1' 7.7890 20.2940 70.1780 C.2 1 ISC 0.0982
24
+ 12 O1' 7.9580 19.2460 69.5050 O.co2 1 ISC -0.5554
25
+ 13 O2' 6.9450 21.1680 69.8900 O.co2 1 ISC -0.5554
26
+ 14 C2' 8.3640 20.4100 71.4990 C.2 1 ISC 0.1204
27
+ 15 O3' 7.6690 20.9510 72.5440 O.3 1 ISC -0.2891
28
+ 16 C3' 9.7130 19.9490 71.6550 C.2 1 ISC -0.0787
29
+ 17 H1 6.5893 22.2865 73.8353 H 1 ISC 0.0816
30
+ 18 H2 4.6693 22.8178 74.4390 H 1 ISC 0.2136
31
+ 19 H3 5.7104 21.0926 71.9060 H 1 ISC 0.0898
32
+ 20 H4 6.0164 18.6834 71.9888 H 1 ISC 0.0700
33
+ 21 H5 6.0564 17.5718 74.1833 H 1 ISC 0.0421
34
+ 22 H6 6.2110 18.8971 76.3025 H 1 ISC 0.0486
35
+ 23 H7 10.2005 20.0105 72.6269 H 1 ISC 0.0272
36
+ 24 H8 10.2499 19.5375 70.8016 H 1 ISC 0.0272
37
+ @<TRIPOS>BOND
38
+ 1 2 1 1
39
+ 2 1 7 2
40
+ 3 1 8 1
41
+ 4 2 3 1
42
+ 5 4 2 1
43
+ 6 4 5 1
44
+ 7 15 4 1
45
+ 8 5 6 2
46
+ 9 6 7 1
47
+ 10 8 9 ar
48
+ 11 8 10 ar
49
+ 12 11 12 ar
50
+ 13 11 13 ar
51
+ 14 14 11 1
52
+ 15 15 14 1
53
+ 16 14 16 2
54
+ 17 2 17 1
55
+ 18 3 18 1
56
+ 19 4 19 1
57
+ 20 5 20 1
58
+ 21 6 21 1
59
+ 22 7 22 1
60
+ 23 16 23 1
61
+ 24 16 24 1
62
+ @<TRIPOS>SUBSTRUCTURE
63
+ 1 ISC 1
64
+
1nf8/1nf8_ligand.sdf ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1nf8_ligand
2
+ -I-interpret-
3
+
4
+ 26 26 0 0 0 0 0 0 0 0999 V2000
5
+ 6.0430 20.8580 75.2370 C 0 0 0 0 0
6
+ 5.8600 21.4630 73.8410 C 0 0 0 0 0
7
+ 4.6730 22.1250 73.7890 O 0 0 0 0 0
8
+ 6.2820 20.7470 72.7800 C 0 0 0 0 0
9
+ 6.1200 19.2830 72.8920 C 0 0 0 0 0
10
+ 6.0980 18.6590 74.1370 C 0 0 0 0 0
11
+ 6.1280 19.3940 75.3370 C 0 0 0 0 0
12
+ 6.0480 21.6670 76.5190 C 0 0 0 0 0
13
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1o5g/1o5g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o5g/1o5g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ M END
100
+ $$$$
1qb6/1qb6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qb6/1qb6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qhr/1qhr_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
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+
5
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+
1qhr/1qhr_ligand.sdf ADDED
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1
+ 1qhr_ligand
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30
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35
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36
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37
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38
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39
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40
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41
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42
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+ 16 38 1 0 0 0
81
+ M END
82
+ $$$$
1qhr/1qhr_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qhr/1qhr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ym4/1ym4_ligand.mol2 ADDED
@@ -0,0 +1,204 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ym4_ligand
7
+ 94 94 1 0 0
8
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9
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10
+
11
+
12
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13
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14
+ 2 C3 30.8690 5.2750 9.5090 C.3 1 24M 0.0686
15
+ 3 C5 31.0950 4.6900 8.0950 C.3 1 24M 0.0832
16
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17
+ 5 C9 31.1390 5.7590 7.0240 C.3 1 24M 0.0069
18
+ 6 C11 31.6750 5.0190 5.7560 C.3 1 24M 0.0539
19
+ 7 C13 30.8200 5.4830 4.5820 C.3 1 24M -0.0329
20
+ 8 C16 29.4500 5.8410 5.1840 C.3 1 24M -0.0502
21
+ 9 C19 29.6890 6.1850 6.6820 C.3 1 24M -0.0453
22
+ 10 C22 33.1460 5.2880 5.5360 C.2 1 24M 0.1811
23
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24
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25
+ 13 C26 35.3010 4.5490 4.7890 C.3 1 ALA 0.0915
26
+ 14 C28 36.0640 3.2390 4.6360 C.3 1 ALA -0.0300
27
+ 15 C32 35.3840 5.3470 3.5120 C.2 1 ALA 0.0598
28
+ 16 O33 34.4110 5.9390 3.0530 O.co2 1 ALA -0.5666
29
+ 17 O34 36.5680 5.3600 2.9060 O.co2 1 ALA -0.5666
30
+ 18 C36 30.9510 4.1700 10.5950 C.3 1 24M -0.0251
31
+ 19 C39 30.9280 4.8450 11.9800 C.3 1 24M -0.0446
32
+ 20 C41 32.2860 5.5390 12.2340 C.3 1 24M -0.0626
33
+ 21 C45 30.6670 3.8000 13.0910 C.3 1 24M -0.0626
34
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35
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36
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37
+ 25 N53 28.2800 8.0240 11.3100 N.am 1 ASN -0.2616
38
+ 26 C55 27.0800 7.9270 11.8590 C.2 1 VAL 0.2043
39
+ 27 O56 26.0420 7.9220 11.2030 O.2 1 VAL -0.3944
40
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41
+ 29 N59 25.7800 8.4780 13.7920 N.am 1 VAL -0.2608
42
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43
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44
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45
+ 33 N65 23.7960 10.2990 13.7810 N.4 1 GLU 0.2380
46
+ 34 C68 24.0610 10.2280 16.2640 C.3 1 GLU 0.0194
47
+ 35 C71 23.8780 11.6360 16.9010 C.3 1 GLU 0.0075
48
+ 36 C74 22.4280 11.9150 17.2990 C.2 1 GLU 0.0351
49
+ 37 O75 21.5990 11.0280 17.4280 O.co2 1 GLU -0.5690
50
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51
+ 39 C78 27.1550 6.3510 13.7810 C.3 1 VAL -0.0063
52
+ 40 C80 27.3540 6.2060 15.3270 C.3 1 VAL -0.0584
53
+ 41 C84 25.9300 5.5500 13.3400 C.3 1 VAL -0.0584
54
+ 42 C88 28.3530 9.5150 9.3320 C.3 1 ASN 0.0773
55
+ 43 C91 26.9420 10.1210 9.3510 C.2 1 ASN 0.1780
56
+ 44 O92 26.1120 9.7680 8.5270 O.2 1 ASN -0.3970
57
+ 45 N93 26.6630 11.0380 10.3100 N.am 1 ASN -0.3007
58
+ 46 H1 28.7487 5.4943 9.7872 H 1 24M 0.1856
59
+ 47 H2 31.6777 5.9965 9.6972 H 1 24M 0.0582
60
+ 48 H3 32.0674 4.1759 8.1037 H 1 24M 0.0621
61
+ 49 H4 30.2616 3.4003 6.8710 H 1 24M 0.2099
62
+ 50 H5 31.7630 6.6166 7.3157 H 1 24M 0.0354
63
+ 51 H6 31.5430 3.9350 5.8884 H 1 24M 0.0541
64
+ 52 H7 30.7150 4.6767 3.8411 H 1 24M 0.0292
65
+ 53 H8 31.2711 6.3646 4.1031 H 1 24M 0.0292
66
+ 54 H9 28.7639 4.9856 5.0974 H 1 24M 0.0267
67
+ 55 H10 29.0222 6.7087 4.6605 H 1 24M 0.0267
68
+ 56 H11 29.5653 7.2658 6.8449 H 1 24M 0.0270
69
+ 57 H12 28.9757 5.6350 7.3134 H 1 24M 0.0270
70
+ 58 H13 33.5013 3.3662 4.9382 H 1 ALA 0.1875
71
+ 59 H14 35.7396 5.1295 5.6140 H 1 ALA 0.0723
72
+ 60 H15 37.1209 3.4535 4.4192 H 1 ALA 0.0270
73
+ 61 H16 35.6310 2.6568 3.8093 H 1 ALA 0.0270
74
+ 62 H17 35.9911 2.6610 5.5691 H 1 ALA 0.0270
75
+ 63 H18 31.8842 3.6001 10.4752 H 1 24M 0.0291
76
+ 64 H19 30.0914 3.4904 10.4989 H 1 24M 0.0291
77
+ 65 H20 30.1260 5.5975 11.9997 H 1 24M 0.0296
78
+ 66 H21 32.2719 6.0217 13.2224 H 1 24M 0.0232
79
+ 67 H22 32.4606 6.2984 11.4576 H 1 24M 0.0232
80
+ 68 H23 33.0917 4.7908 12.2029 H 1 24M 0.0232
81
+ 69 H24 29.7008 3.3063 12.9103 H 1 24M 0.0232
82
+ 70 H25 30.6446 4.3026 14.0692 H 1 24M 0.0232
83
+ 71 H26 31.4700 3.0483 13.0833 H 1 24M 0.0232
84
+ 72 H27 27.5142 7.4873 9.4283 H 1 ASN 0.0826
85
+ 73 H28 29.1019 8.0911 11.8757 H 1 ASN 0.1885
86
+ 74 H29 27.8729 8.3840 13.7825 H 1 VAL 0.0802
87
+ 75 H30 24.8917 8.2063 13.4217 H 1 VAL 0.1885
88
+ 76 H31 25.1710 11.4124 14.8668 H 1 GLU 0.1099
89
+ 77 H32 23.0404 10.9493 13.9301 H 1 GLU 0.2015
90
+ 78 H33 23.4283 9.3616 13.7350 H 1 GLU 0.2015
91
+ 79 H34 24.2632 10.5196 12.9155 H 1 GLU 0.2015
92
+ 80 H35 24.6856 9.6029 16.9191 H 1 GLU 0.0363
93
+ 81 H36 23.0789 9.7512 16.1297 H 1 GLU 0.0363
94
+ 82 H37 24.1965 12.3966 16.1730 H 1 GLU 0.0434
95
+ 83 H38 24.5092 11.7014 17.7995 H 1 GLU 0.0434
96
+ 84 H39 28.0407 5.9310 13.2819 H 1 VAL 0.0343
97
+ 85 H40 27.4415 5.1408 15.5871 H 1 VAL 0.0234
98
+ 86 H41 26.4900 6.6414 15.8504 H 1 VAL 0.0234
99
+ 87 H42 28.2703 6.7338 15.6299 H 1 VAL 0.0234
100
+ 88 H43 25.7948 5.6553 12.2534 H 1 VAL 0.0234
101
+ 89 H44 25.0375 5.9295 13.8590 H 1 VAL 0.0234
102
+ 90 H45 26.0762 4.4889 13.5901 H 1 VAL 0.0234
103
+ 91 H46 28.7299 9.5253 8.2987 H 1 ASN 0.0551
104
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+ @<TRIPOS>BOND
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+ 1 OIN 1
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+
2arm/2arm_ligand.sdf ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
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+ $$$$