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  1. AAAAAA_310K/AAAAAA_310K.pdb +67 -0
  2. AAAAAA_310K/AAAAAA_310K_test.npy +3 -0
  3. AAAAAA_310K/AAAAAA_310K_train.npy +3 -0
  4. AAAAAA_310K/AAAAAA_310K_val.npy +3 -0
  5. AAA_310K/AAA_310K.pdb +37 -0
  6. AAA_310K/AAA_310K_test.npy +3 -0
  7. AAA_310K/AAA_310K_train.npy +3 -0
  8. AAA_310K/AAA_310K_val.npy +3 -0
  9. Ace-A-Nme_300K/Ace-A-Nme_300K.pdb +42 -0
  10. Ace-A-Nme_300K/Ace-A-Nme_300K_test.npy +3 -0
  11. Ace-A-Nme_300K/Ace-A-Nme_300K_train.npy +3 -0
  12. Ace-A-Nme_300K/Ace-A-Nme_300K_val.npy +3 -0
  13. Ace-AAA-Nme_300K/Ace-AAA-Nme_300K.pdb +60 -0
  14. Ace-AAA-Nme_300K/Ace-AAA-Nme_300K_test.npy +3 -0
  15. Ace-AAA-Nme_300K/Ace-AAA-Nme_300K_train.npy +3 -0
  16. Ace-AAA-Nme_300K/Ace-AAA-Nme_300K_val.npy +3 -0
  17. GYDPETGTWG_310K/GYDPETGTWG_310K.pdb +140 -0
  18. GYDPETGTWG_310K/GYDPETGTWG_310K_test.npy +3 -0
  19. GYDPETGTWG_310K/GYDPETGTWG_310K_train.npy +3 -0
  20. GYDPETGTWG_310K/GYDPETGTWG_310K_val.npy +3 -0
AAAAAA_310K/AAAAAA_310K.pdb ADDED
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+ ATOM 10 HB3 ALA A 1 12.614 7.348 -6.191 1.00 0.00 H
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+ ATOM 12 O ALA A 1 9.714 6.775 -4.247 1.00 0.00 O
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+ ATOM 16 HA ALA A 2 10.314 5.403 -2.202 1.00 0.00 H
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+ ATOM 20 HB3 ALA A 2 11.991 3.911 -0.978 1.00 0.00 H
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+ ATOM 21 C ALA A 2 12.027 6.545 -1.747 1.00 0.00 C
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+ ATOM 35 CA ALA A 4 11.465 6.734 3.302 1.00 0.00 C
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+ ATOM 36 HA ALA A 4 10.450 6.787 3.755 1.00 0.00 H
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+ ATOM 37 CB ALA A 4 11.882 5.277 3.286 1.00 0.00 C
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+ ATOM 38 HB1 ALA A 4 11.916 4.898 4.314 1.00 0.00 H
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+ ATOM 39 HB2 ALA A 4 11.180 4.626 2.696 1.00 0.00 H
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+ ATOM 40 HB3 ALA A 4 12.860 5.125 2.856 1.00 0.00 H
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+ ATOM 41 C ALA A 4 12.353 7.665 4.162 1.00 0.00 C
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+ ATOM 42 O ALA A 4 13.336 7.188 4.751 1.00 0.00 O
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+ ATOM 45 CA ALA A 5 13.064 10.038 4.670 1.00 0.00 C
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+ ATOM 46 HA ALA A 5 12.587 10.917 4.152 1.00 0.00 H
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+ ATOM 47 CB ALA A 5 12.915 10.216 6.160 1.00 0.00 C
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+ ATOM 48 HB1 ALA A 5 13.128 11.280 6.394 1.00 0.00 H
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+ ATOM 49 HB2 ALA A 5 11.892 9.996 6.362 1.00 0.00 H
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+ ATOM 50 HB3 ALA A 5 13.558 9.533 6.793 1.00 0.00 H
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+ ATOM 51 C ALA A 5 14.555 9.930 4.130 1.00 0.00 C
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+ ATOM 52 O ALA A 5 15.503 9.791 4.877 1.00 0.00 O
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+ ATOM 53 N ALA A 6 14.671 9.696 2.857 1.00 0.00 N
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+ ATOM 54 H ALA A 6 13.909 10.102 2.298 1.00 0.00 H
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+ ATOM 55 CA ALA A 6 15.884 9.326 2.102 1.00 0.00 C
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+ ATOM 56 HA ALA A 6 16.751 9.803 2.589 1.00 0.00 H
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+ ATOM 57 CB ALA A 6 16.018 7.798 2.061 1.00 0.00 C
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+ ATOM 58 HB1 ALA A 6 15.709 7.349 2.965 1.00 0.00 H
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+ ATOM 59 HB2 ALA A 6 15.428 7.296 1.303 1.00 0.00 H
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+ ATOM 60 HB3 ALA A 6 17.092 7.583 2.081 1.00 0.00 H
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+ ATOM 61 C ALA A 6 15.985 9.853 0.615 1.00 0.00 C
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+ ATOM 62 O ALA A 6 14.960 10.029 -0.066 1.00 0.00 O
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+ ATOM 63 OXT ALA A 6 17.163 10.011 0.198 1.00 0.00 O
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+ TER 64 ALA A 6
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+ ENDMDL
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+ END
AAAAAA_310K/AAAAAA_310K_test.npy ADDED
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+ ATOM 1 N ALA A 1 -9.310 0.427 0.583 1.00 0.00 N
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+ ATOM 7 C ALA A 1 -7.086 0.384 -0.712 1.00 0.00 C
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+ ATOM 11 HB2 ALA A 1 -7.964 -0.728 2.400 1.00 0.00 H
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+ ATOM 12 HB3 ALA A 1 -6.259 -0.312 2.037 1.00 0.00 H
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+ ATOM 13 N ALA A 2 -5.735 0.185 -0.693 1.00 0.00 N
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+ ATOM 14 H ALA A 2 -5.371 -0.054 0.239 1.00 0.00 H
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+ ATOM 15 CA ALA A 2 -4.623 0.176 -1.706 1.00 0.00 C
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+ ATOM 16 HA ALA A 2 -5.069 -0.133 -2.707 1.00 0.00 H
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+ ATOM 17 C ALA A 2 -3.483 -0.800 -1.305 1.00 0.00 C
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+ ATOM 18 O ALA A 2 -3.432 -1.035 -0.108 1.00 0.00 O
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+ ATOM 19 CB ALA A 2 -4.106 1.589 -1.893 1.00 0.00 C
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+ ATOM 20 HB1 ALA A 2 -4.973 2.182 -2.065 1.00 0.00 H
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+ ATOM 21 HB2 ALA A 2 -3.494 1.610 -2.809 1.00 0.00 H
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+ ATOM 22 HB3 ALA A 2 -3.645 2.032 -0.958 1.00 0.00 H
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+ ATOM 23 N ALA A 3 -2.484 -1.053 -2.181 1.00 0.00 N
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+ ATOM 24 H ALA A 3 -2.511 -0.442 -3.018 1.00 0.00 H
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+ ATOM 25 CA ALA A 3 -1.303 -1.923 -2.024 1.00 0.00 C
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+ ATOM 26 HA ALA A 3 -1.543 -2.524 -1.116 1.00 0.00 H
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+ ATOM 27 C ALA A 3 0.001 -1.062 -1.759 1.00 0.00 C
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+ ATOM 28 O ALA A 3 0.603 -1.097 -0.681 1.00 0.00 O
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+ ATOM 29 CB ALA A 3 -1.398 -2.936 -3.229 1.00 0.00 C
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+ ATOM 30 HB1 ALA A 3 -2.182 -3.614 -3.068 1.00 0.00 H
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+ ATOM 31 HB2 ALA A 3 -1.448 -2.431 -4.256 1.00 0.00 H
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+ ATOM 32 HB3 ALA A 3 -0.495 -3.558 -3.304 1.00 0.00 H
34
+ ATOM 33 OXT ALA A 3 0.482 -0.395 -2.676 1.00 0.00 O
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+ TER 34 ALA A 3
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+ ENDMDL
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+ END
AAA_310K/AAA_310K_test.npy ADDED
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+ REMARK 1 CREATED WITH MDTraj 1.10.3, 2025-05-28
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+ CRYST1 31.874 31.874 31.874 90.00 90.00 90.00 P 1 1
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+ MODEL 0
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+ ATOM 1 CH3 ACE A 1 12.800 16.916 16.319 1.00 0.00 C
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+ ATOM 2 H1 ACE A 1 12.111 16.546 17.036 1.00 0.00 H
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+ ATOM 3 H2 ACE A 1 12.571 18.022 16.364 1.00 0.00 H
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+ ATOM 5 C ACE A 1 14.303 16.649 16.521 1.00 0.00 C
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+ ATOM 6 O ACE A 1 15.208 17.498 16.348 1.00 0.00 O
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+ ATOM 7 N ALA A 2 14.543 15.434 17.069 1.00 0.00 N
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+ ATOM 8 H ALA A 2 13.744 14.951 17.233 1.00 0.00 H
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+ ATOM 9 CA ALA A 2 15.854 15.006 17.625 1.00 0.00 C
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+ ATOM 10 HA ALA A 2 16.439 15.839 17.985 1.00 0.00 H
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+ ATOM 11 CB ALA A 2 15.606 14.144 18.832 1.00 0.00 C
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+ ATOM 12 HB1 ALA A 2 14.842 14.645 19.387 1.00 0.00 H
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+ ATOM 13 HB2 ALA A 2 15.454 13.137 18.486 1.00 0.00 H
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+ ATOM 14 HB3 ALA A 2 16.470 14.148 19.484 1.00 0.00 H
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+ ATOM 15 C ALA A 2 16.746 14.237 16.655 1.00 0.00 C
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+ ATOM 16 O ALA A 2 16.291 13.346 15.927 1.00 0.00 O
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+ ATOM 17 N NME A 3 18.068 14.548 16.583 1.00 0.00 N
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+ ATOM 18 H NME A 3 18.407 15.320 17.107 1.00 0.00 H
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+ ATOM 19 C NME A 3 19.064 13.833 15.759 1.00 0.00 C
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+ ATOM 20 H1 NME A 3 18.543 13.707 14.750 1.00 0.00 H
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+ ATOM 21 H2 NME A 3 19.933 14.491 15.596 1.00 0.00 H
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+ ATOM 22 H3 NME A 3 19.268 12.887 16.272 1.00 0.00 H
26
+ TER 23 NME A 3
27
+ ENDMDL
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+ CONECT 1 5 2 3 4
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+ CONECT 2 1
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+ CONECT 3 1
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+ CONECT 4 1
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+ CONECT 5 1 6 7
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+ CONECT 6 5
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+ CONECT 7 5
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+ CONECT 15 17
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+ CONECT 18 17
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+ CONECT 19 20 21 22 17
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+ CONECT 20 19
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+ CONECT 21 19
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+ CONECT 22 19
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+ END
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+ MODEL 0
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+ ATOM 1 CH3 ACE 1 1.644 7.666 -3.376 1.00 0.00 C
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+ ATOM 2 H1 ACE 1 1.440 7.910 -2.351 1.00 0.00 H
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+ ATOM 3 H2 ACE 1 1.744 8.587 -3.910 1.00 0.00 H
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+ ATOM 4 H3 ACE 1 0.889 7.077 -3.799 1.00 0.00 H
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+ ATOM 6 O ACE 1 2.954 5.847 -3.766 1.00 0.00 O
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+ ATOM 7 N ALA 2 4.053 7.567 -2.727 1.00 0.00 N
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+ ATOM 8 H ALA 2 4.021 8.472 -2.355 1.00 0.00 H
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+ ATOM 9 CA ALA 2 5.307 6.829 -2.342 1.00 0.00 C
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+ ATOM 10 HA ALA 2 4.997 5.805 -2.379 1.00 0.00 H
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+ ATOM 11 CB ALA 2 6.467 7.065 -3.351 1.00 0.00 C
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+ ATOM 12 HB1 ALA 2 7.300 6.413 -3.108 1.00 0.00 H
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+ ATOM 13 HB2 ALA 2 6.086 7.004 -4.358 1.00 0.00 H
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+ ATOM 14 HB3 ALA 2 6.787 8.108 -3.357 1.00 0.00 H
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+ ATOM 15 C ALA 2 5.659 7.179 -0.885 1.00 0.00 C
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+ ATOM 16 O ALA 2 5.631 8.310 -0.490 1.00 0.00 O
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+ ATOM 17 N ALA 3 5.933 6.181 0.008 1.00 0.00 N
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+ ATOM 18 H ALA 3 6.196 5.302 -0.391 1.00 0.00 H
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+ ATOM 19 CA ALA 3 5.863 6.282 1.501 1.00 0.00 C
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+ ATOM 20 HA ALA 3 4.833 6.587 1.675 1.00 0.00 H
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+ ATOM 21 CB ALA 3 6.044 4.871 2.078 1.00 0.00 C
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+ ATOM 22 HB1 ALA 3 5.811 4.893 3.065 1.00 0.00 H
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+ ATOM 23 HB2 ALA 3 5.378 4.193 1.592 1.00 0.00 H
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+ ATOM 24 HB3 ALA 3 7.060 4.591 1.923 1.00 0.00 H
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+ ATOM 25 C ALA 3 6.905 7.204 2.205 1.00 0.00 C
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+ ATOM 26 O ALA 3 6.628 7.765 3.268 1.00 0.00 O
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+ ATOM 27 N ALA 4 8.001 7.556 1.512 1.00 0.00 N
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+ ATOM 28 H ALA 4 8.153 7.110 0.568 1.00 0.00 H
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+ ATOM 29 CA ALA 4 8.995 8.605 1.910 1.00 0.00 C
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+ ATOM 30 HA ALA 4 9.520 8.320 2.832 1.00 0.00 H
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+ ATOM 31 CB ALA 4 10.096 8.593 0.909 1.00 0.00 C
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+ ATOM 32 HB1 ALA 4 9.647 8.935 -0.022 1.00 0.00 H
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+ ATOM 33 HB2 ALA 4 10.998 9.177 1.199 1.00 0.00 H
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+ ATOM 34 HB3 ALA 4 10.494 7.565 0.588 1.00 0.00 H
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+ ATOM 35 C ALA 4 8.297 9.997 1.963 1.00 0.00 C
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+ ATOM 36 O ALA 4 8.508 10.731 2.920 1.00 0.00 O
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+ ATOM 37 N NME 5 7.474 10.350 0.953 1.00 0.00 N
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+ ATOM 38 H NME 5 7.420 9.619 0.296 1.00 0.00 H
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+ ATOM 39 C NME 5 6.861 11.688 0.709 1.00 0.00 C
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+ ATOM 40 H1 NME 5 6.723 12.099 1.708 1.00 0.00 H
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+ ATOM 41 H2 NME 5 7.375 12.348 0.098 1.00 0.00 H
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+ ATOM 42 H3 NME 5 5.834 11.528 0.238 1.00 0.00 H
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+ TER 43 NME 5
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+ ENDMDL
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+ CONECT 1 5 2 3 4
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+ CONECT 2 1
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+ CONECT 3 1
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+ CONECT 4 1
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+ CONECT 5 1 6 7
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+ CONECT 38 37
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+ CONECT 39 40 41 42 37
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+ CONECT 40 39
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+ CONECT 41 39
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+ CONECT 42 39
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+ END
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@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 N GLY 1 3.326 1.548 -0.000 1.00 0.00
2
+ ATOM 2 H1 GLY 1 4.046 0.840 -0.000 1.00 0.00
3
+ ATOM 3 H2 GLY 1 2.823 1.500 -0.875 1.00 0.00
4
+ ATOM 4 H3 GLY 1 2.823 1.500 0.875 1.00 0.00
5
+ ATOM 5 CA GLY 1 3.970 2.846 -0.000 1.00 0.00
6
+ ATOM 6 HA2 GLY 1 3.672 3.400 -0.890 1.00 0.00
7
+ ATOM 7 HA3 GLY 1 3.672 3.400 0.890 1.00 0.00
8
+ ATOM 8 C GLY 1 5.484 2.687 -0.000 1.00 0.00
9
+ ATOM 9 O GLY 1 5.993 1.568 -0.000 1.00 0.00
10
+ ATOM 10 N TYR 2 6.203 3.811 -0.000 1.00 0.00
11
+ ATOM 11 H TYR 2 5.738 4.708 -0.000 1.00 0.00
12
+ ATOM 12 CA TYR 2 7.652 3.794 -0.000 1.00 0.00
13
+ ATOM 13 HA TYR 2 8.009 3.276 0.890 1.00 0.00
14
+ ATOM 14 CB TYR 2 8.192 3.076 -1.232 1.00 0.00
15
+ ATOM 15 HB2 TYR 2 7.831 2.047 -1.241 1.00 0.00
16
+ ATOM 16 HB3 TYR 2 7.850 3.588 -2.131 1.00 0.00
17
+ ATOM 17 CG TYR 2 9.702 3.079 -1.195 1.00 0.00
18
+ ATOM 18 CD1 TYR 2 10.429 2.474 -2.227 1.00 0.00
19
+ ATOM 19 HD1 TYR 2 9.905 2.001 -3.058 1.00 0.00
20
+ ATOM 20 CE1 TYR 2 11.828 2.477 -2.193 1.00 0.00
21
+ ATOM 21 HE1 TYR 2 12.394 2.006 -2.997 1.00 0.00
22
+ ATOM 22 CZ TYR 2 12.501 3.084 -1.126 1.00 0.00
23
+ ATOM 23 OH TYR 2 13.860 3.087 -1.092 1.00 0.00
24
+ ATOM 24 HH TYR 2 14.255 2.646 -1.848 1.00 0.00
25
+ ATOM 25 CE2 TYR 2 11.774 3.689 -0.094 1.00 0.00
26
+ ATOM 26 HE2 TYR 2 12.298 4.162 0.737 1.00 0.00
27
+ ATOM 27 CD2 TYR 2 10.374 3.686 -0.128 1.00 0.00
28
+ ATOM 28 HD2 TYR 2 9.808 4.157 0.676 1.00 0.00
29
+ ATOM 29 C TYR 2 8.217 5.207 -0.000 1.00 0.00
30
+ ATOM 30 O TYR 2 7.466 6.179 0.000 1.00 0.00
31
+ ATOM 31 N ASP 3 9.547 5.319 -0.000 1.00 0.00
32
+ ATOM 32 H ASP 3 10.124 4.489 -0.000 1.00 0.00
33
+ ATOM 33 CA ASP 3 10.207 6.608 0.000 1.00 0.00
34
+ ATOM 34 HA ASP 3 9.916 7.166 -0.890 1.00 0.00
35
+ ATOM 35 CB ASP 3 9.824 7.421 1.232 1.00 0.00
36
+ ATOM 36 HB2 ASP 3 8.746 7.582 1.241 1.00 0.00
37
+ ATOM 37 HB3 ASP 3 10.118 6.880 2.131 1.00 0.00
38
+ ATOM 38 CG ASP 3 10.539 8.770 1.195 1.00 0.00
39
+ ATOM 39 OD1 ASP 3 9.945 9.721 0.620 1.00 0.00
40
+ ATOM 40 OD2 ASP 3 11.673 8.837 1.741 1.00 0.00
41
+ ATOM 41 C ASP 3 11.721 6.449 -0.000 1.00 0.00
42
+ ATOM 42 O ASP 3 12.231 5.331 -0.000 1.00 0.00
43
+ ATOM 43 N PRO 4 12.440 7.574 -0.000 1.00 0.00
44
+ ATOM 44 CD PRO 4 11.813 8.890 0.000 1.00 0.00
45
+ ATOM 45 HD2 PRO 4 11.509 9.148 1.014 1.00 0.00
46
+ ATOM 46 HD3 PRO 4 10.937 8.875 -0.649 1.00 0.00
47
+ ATOM 47 CG PRO 4 12.896 9.786 -0.522 1.00 0.00
48
+ ATOM 48 HG2 PRO 4 12.864 10.733 0.016 1.00 0.00
49
+ ATOM 49 HG3 PRO 4 12.748 9.969 -1.586 1.00 0.00
50
+ ATOM 50 CB PRO 4 14.195 9.056 -0.276 1.00 0.00
51
+ ATOM 51 HB2 PRO 4 14.697 9.497 0.586 1.00 0.00
52
+ ATOM 52 HB3 PRO 4 14.832 9.151 -1.155 1.00 0.00
53
+ ATOM 53 CA PRO 4 13.891 7.556 -0.000 1.00 0.00
54
+ ATOM 54 HA PRO 4 14.283 7.056 -0.886 1.00 0.00
55
+ ATOM 55 C PRO 4 14.430 6.872 1.248 1.00 0.00
56
+ ATOM 56 O PRO 4 13.661 6.367 2.064 1.00 0.00
57
+ ATOM 57 N GLU 5 15.756 6.856 1.396 1.00 0.00
58
+ ATOM 58 H GLU 5 16.347 7.284 0.698 1.00 0.00
59
+ ATOM 59 CA GLU 5 16.391 6.235 2.541 1.00 0.00
60
+ ATOM 60 HA GLU 5 16.050 6.722 3.455 1.00 0.00
61
+ ATOM 61 CB GLU 5 16.049 4.752 2.622 1.00 0.00
62
+ ATOM 62 HB2 GLU 5 14.969 4.632 2.716 1.00 0.00
63
+ ATOM 63 HB3 GLU 5 16.392 4.249 1.718 1.00 0.00
64
+ ATOM 64 CG GLU 5 16.728 4.143 3.826 1.00 0.00
65
+ ATOM 65 HG2 GLU 5 17.807 4.262 3.733 1.00 0.00
66
+ ATOM 66 HG3 GLU 5 16.384 4.645 4.730 1.00 0.00
67
+ ATOM 67 CD GLU 5 16.384 2.657 3.907 1.00 0.00
68
+ ATOM 68 OE1 GLU 5 17.151 1.856 3.310 1.00 0.00
69
+ ATOM 69 OE2 GLU 5 15.359 2.338 4.566 1.00 0.00
70
+ ATOM 70 C GLU 5 17.906 6.359 2.461 1.00 0.00
71
+ ATOM 71 O GLU 5 18.436 6.929 1.510 1.00 0.00
72
+ ATOM 72 N THR 6 18.604 5.822 3.465 1.00 0.00
73
+ ATOM 73 H THR 6 18.123 5.364 4.226 1.00 0.00
74
+ ATOM 74 CA THR 6 20.051 5.874 3.505 1.00 0.00
75
+ ATOM 75 HA THR 6 20.458 5.369 2.629 1.00 0.00
76
+ ATOM 76 CB THR 6 20.549 7.315 3.512 1.00 0.00
77
+ ATOM 77 HB THR 6 21.639 7.323 3.543 1.00 0.00
78
+ ATOM 78 CG2 THR 6 20.071 8.024 2.250 1.00 0.00
79
+ ATOM 79 HG21 THR 6 18.981 8.017 2.219 1.00 0.00
80
+ ATOM 80 HG22 THR 6 20.427 9.055 2.255 1.00 0.00
81
+ ATOM 81 HG23 THR 6 20.462 7.509 1.373 1.00 0.00
82
+ ATOM 82 OG1 THR 6 20.036 7.991 4.663 1.00 0.00
83
+ ATOM 83 HG1 THR 6 20.349 8.898 4.668 1.00 0.00
84
+ ATOM 84 C THR 6 20.590 5.189 4.754 1.00 0.00
85
+ ATOM 85 O THR 6 19.821 4.685 5.569 1.00 0.00
86
+ ATOM 86 N GLY 7 21.916 5.173 4.901 1.00 0.00
87
+ ATOM 87 H GLY 7 22.507 5.601 4.204 1.00 0.00
88
+ ATOM 88 CA GLY 7 22.552 4.553 6.046 1.00 0.00
89
+ ATOM 89 HA2 GLY 7 22.210 5.039 6.960 1.00 0.00
90
+ ATOM 90 HA3 GLY 7 22.290 3.495 6.079 1.00 0.00
91
+ ATOM 91 C GLY 7 24.065 4.685 5.950 1.00 0.00
92
+ ATOM 92 O GLY 7 24.581 5.258 4.993 1.00 0.00
93
+ ATOM 93 N THR 8 24.776 4.153 6.947 1.00 0.00
94
+ ATOM 94 H THR 8 24.306 3.692 7.713 1.00 0.00
95
+ ATOM 95 CA THR 8 26.223 4.214 6.972 1.00 0.00
96
+ ATOM 96 HA THR 8 26.624 3.711 6.091 1.00 0.00
97
+ ATOM 97 CB THR 8 26.713 5.658 6.973 1.00 0.00
98
+ ATOM 98 HB THR 8 27.803 5.673 6.992 1.00 0.00
99
+ ATOM 99 CG2 THR 8 26.217 6.364 5.715 1.00 0.00
100
+ ATOM 100 HG21 THR 8 25.127 6.350 5.696 1.00 0.00
101
+ ATOM 101 HG22 THR 8 26.566 7.396 5.716 1.00 0.00
102
+ ATOM 102 HG23 THR 8 26.602 5.851 4.834 1.00 0.00
103
+ ATOM 103 OG1 THR 8 26.207 6.332 8.128 1.00 0.00
104
+ ATOM 104 HG1 THR 8 26.515 7.241 8.129 1.00 0.00
105
+ ATOM 105 C THR 8 26.779 3.533 8.215 1.00 0.00
106
+ ATOM 106 O THR 8 26.022 3.025 9.038 1.00 0.00
107
+ ATOM 107 N TRP 9 28.107 3.525 8.348 1.00 0.00
108
+ ATOM 108 H TRP 9 28.688 3.957 7.644 1.00 0.00
109
+ ATOM 109 CA TRP 9 28.758 2.909 9.487 1.00 0.00
110
+ ATOM 110 HA TRP 9 28.424 3.395 10.404 1.00 0.00
111
+ ATOM 111 CB TRP 9 28.425 1.424 9.572 1.00 0.00
112
+ ATOM 112 HB2 TRP 9 27.348 1.298 9.677 1.00 0.00
113
+ ATOM 113 HB3 TRP 9 28.763 0.922 8.665 1.00 0.00
114
+ ATOM 114 CG TRP 9 29.060 0.693 10.731 1.00 0.00
115
+ ATOM 115 CD1 TRP 9 28.932 -0.606 11.033 1.00 0.00
116
+ ATOM 116 HD1 TRP 9 28.314 -1.252 10.409 1.00 0.00
117
+ ATOM 117 NE1 TRP 9 29.711 -0.841 12.209 1.00 0.00
118
+ ATOM 118 HE1 TRP 9 29.811 -1.730 12.679 1.00 0.00
119
+ ATOM 119 CE2 TRP 9 30.274 0.282 12.579 1.00 0.00
120
+ ATOM 120 CZ2 TRP 9 31.116 0.504 13.675 1.00 0.00
121
+ ATOM 121 HZ2 TRP 9 31.374 -0.320 14.340 1.00 0.00
122
+ ATOM 122 CH2 TRP 9 31.577 1.805 13.836 1.00 0.00
123
+ ATOM 123 HH2 TRP 9 32.237 2.051 14.668 1.00 0.00
124
+ ATOM 124 CZ3 TRP 9 31.219 2.781 12.974 1.00 0.00
125
+ ATOM 125 HZ3 TRP 9 31.590 3.796 13.116 1.00 0.00
126
+ ATOM 126 CE3 TRP 9 30.369 2.534 11.877 1.00 0.00
127
+ ATOM 127 HE3 TRP 9 30.101 3.346 11.201 1.00 0.00
128
+ ATOM 128 CD2 TRP 9 29.905 1.223 11.715 1.00 0.00
129
+ ATOM 129 C TRP 9 30.272 3.042 9.391 1.00 0.00
130
+ ATOM 130 O TRP 9 30.788 3.614 8.434 1.00 0.00
131
+ ATOM 131 N GLY 10 30.983 2.510 10.387 1.00 0.00
132
+ ATOM 132 H GLY 10 30.513 2.049 11.153 1.00 0.00
133
+ ATOM 133 CA GLY 10 32.430 2.570 10.412 1.00 0.00
134
+ ATOM 134 HA2 GLY 10 32.831 2.068 9.532 1.00 0.00
135
+ ATOM 135 HA3 GLY 10 32.751 3.612 10.412 1.00 0.00
136
+ ATOM 136 C GLY 10 32.969 1.886 11.661 1.00 0.00
137
+ ATOM 137 O GLY 10 32.200 1.381 12.476 1.00 0.00
138
+ ATOM 138 OXT GLY 10 34.179 1.830 11.868 1.00 0.00
139
+ TER
140
+ END
GYDPETGTWG_310K/GYDPETGTWG_310K_test.npy ADDED
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GYDPETGTWG_310K/GYDPETGTWG_310K_train.npy ADDED
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GYDPETGTWG_310K/GYDPETGTWG_310K_val.npy ADDED
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