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bjing-mit
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tetrapeptide-sims

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  1. 4AA_sims_implicit/ADFS/ADFS.out +0 -0
  2. 4AA_sims_implicit/ADFS/ADFS.pdb +37 -0
  3. 4AA_sims_implicit/ADSL/ADSL.out +0 -0
  4. 4AA_sims_implicit/ADSL/ADSL.pdb +34 -0
  5. 4AA_sims_implicit/AFAN/AFAN.out +0 -0
  6. 4AA_sims_implicit/AFAN/AFAN.pdb +36 -0
  7. 4AA_sims_implicit/AKDI/AKDI.out +0 -0
  8. 4AA_sims_implicit/AKDI/AKDI.pdb +37 -0
  9. 4AA_sims_implicit/ALVN/ALVN.out +0 -0
  10. 4AA_sims_implicit/ALVN/ALVN.pdb +35 -0
  11. 4AA_sims_implicit/AMQN/AMQN.out +0 -0
  12. 4AA_sims_implicit/AMQN/AMQN.pdb +37 -0
  13. 4AA_sims_implicit/AMVW/AMVW.out +0 -0
  14. 4AA_sims_implicit/AMVW/AMVW.pdb +41 -0
  15. 4AA_sims_implicit/APIY/APIY.out +0 -0
  16. 4AA_sims_implicit/APIY/APIY.pdb +39 -0
  17. 4AA_sims_implicit/AQQM/AQQM.out +0 -0
  18. 4AA_sims_implicit/AQQM/AQQM.pdb +38 -0
  19. 4AA_sims_implicit/ARVC/ARVC.out +0 -0
  20. 4AA_sims_implicit/ARVC/ARVC.pdb +36 -0
  21. 4AA_sims_implicit/ASIR/ASIR.out +0 -0
  22. 4AA_sims_implicit/ASIR/ASIR.pdb +37 -0
  23. 4AA_sims_implicit/CCKG/CCKG.out +0 -0
  24. 4AA_sims_implicit/CCKG/CCKG.pdb +32 -0
  25. 4AA_sims_implicit/CCKQ/CCKQ.out +0 -0
  26. 4AA_sims_implicit/CCKQ/CCKQ.pdb +37 -0
  27. 4AA_sims_implicit/CDKL/CDKL.out +0 -0
  28. 4AA_sims_implicit/CDKL/CDKL.pdb +38 -0
  29. 4AA_sims_implicit/CEWC/CEWC.out +0 -0
  30. 4AA_sims_implicit/CEWC/CEWC.pdb +42 -0
  31. 4AA_sims_implicit/CGKE/CGKE.out +0 -0
  32. 4AA_sims_implicit/CGKE/CGKE.pdb +35 -0
  33. 4AA_sims_implicit/CKVH/CKVH.out +0 -0
  34. 4AA_sims_implicit/CKVH/CKVH.pdb +39 -0
  35. 4AA_sims_implicit/CMIF/CMIF.out +0 -0
  36. 4AA_sims_implicit/CMIF/CMIF.pdb +40 -0
  37. 4AA_sims_implicit/CMIN/CMIN.out +0 -0
  38. 4AA_sims_implicit/CMIN/CMIN.pdb +37 -0
  39. 4AA_sims_implicit/CNMV/CNMV.out +0 -0
  40. 4AA_sims_implicit/CNMV/CNMV.pdb +36 -0
  41. 4AA_sims_implicit/CNNV/CNNV.out +0 -0
  42. 4AA_sims_implicit/CNNV/CNNV.pdb +36 -0
  43. 4AA_sims_implicit/CNRV/CNRV.out +0 -0
  44. 4AA_sims_implicit/CNRV/CNRV.pdb +39 -0
  45. 4AA_sims_implicit/CRNA/CRNA.out +0 -0
  46. 4AA_sims_implicit/CRNA/CRNA.pdb +37 -0
  47. 4AA_sims_implicit/CYAI/CYAI.out +0 -0
  48. 4AA_sims_implicit/CYAI/CYAI.pdb +38 -0
  49. 4AA_sims_implicit/DCMT/DCMT.out +0 -0
  50. 4AA_sims_implicit/DCMT/DCMT.pdb +36 -0
4AA_sims_implicit/ADFS/ADFS.out ADDED
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4AA_sims_implicit/ADFS/ADFS.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 9.974 5.902 -4.301 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 9.496 4.580 -3.879 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 8.071 4.663 -3.371 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 7.544 5.694 -3.009 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 10.550 3.975 -2.931 1.00 0.00 C
9
+ ATOM 6 N ASP A 2 7.511 3.455 -3.137 1.00 0.00 N
10
+ ATOM 7 CA ASP A 2 6.075 3.273 -2.824 1.00 0.00 C
11
+ ATOM 8 C ASP A 2 5.965 2.404 -1.539 1.00 0.00 C
12
+ ATOM 9 O ASP A 2 6.753 1.479 -1.311 1.00 0.00 O
13
+ ATOM 10 CB ASP A 2 5.302 2.673 -3.994 1.00 0.00 C
14
+ ATOM 11 CG ASP A 2 3.814 2.623 -3.755 1.00 0.00 C
15
+ ATOM 12 OD1 ASP A 2 3.246 3.281 -2.861 1.00 0.00 O
16
+ ATOM 13 OD2 ASP A 2 3.177 1.976 -4.614 1.00 0.00 O
17
+ ATOM 14 N PHE A 3 4.984 2.690 -0.735 1.00 0.00 N
18
+ ATOM 15 CA PHE A 3 4.783 2.165 0.621 1.00 0.00 C
19
+ ATOM 16 C PHE A 3 4.578 0.629 0.726 1.00 0.00 C
20
+ ATOM 17 O PHE A 3 3.960 0.062 -0.184 1.00 0.00 O
21
+ ATOM 18 CB PHE A 3 3.621 2.889 1.153 1.00 0.00 C
22
+ ATOM 19 CG PHE A 3 3.861 4.396 1.433 1.00 0.00 C
23
+ ATOM 20 CD1 PHE A 3 3.839 5.319 0.360 1.00 0.00 C
24
+ ATOM 21 CD2 PHE A 3 3.896 4.845 2.769 1.00 0.00 C
25
+ ATOM 22 CE1 PHE A 3 4.073 6.677 0.644 1.00 0.00 C
26
+ ATOM 23 CE2 PHE A 3 3.993 6.224 2.972 1.00 0.00 C
27
+ ATOM 24 CZ PHE A 3 4.119 7.161 1.937 1.00 0.00 C
28
+ ATOM 25 N SER A 4 5.122 -0.055 1.725 1.00 0.00 N
29
+ ATOM 26 CA SER A 4 4.997 -1.541 2.153 1.00 0.00 C
30
+ ATOM 27 C SER A 4 3.528 -1.792 2.581 1.00 0.00 C
31
+ ATOM 28 O SER A 4 3.078 -1.157 3.596 1.00 0.00 O
32
+ ATOM 29 CB SER A 4 5.963 -1.792 3.365 1.00 0.00 C
33
+ ATOM 30 OG SER A 4 5.684 -0.864 4.363 1.00 0.00 O
34
+ ATOM 31 OXT SER A 4 2.946 -2.748 2.030 1.00 0.00 O
35
+ TER 32 SER A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/ADSL/ADSL.out ADDED
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4AA_sims_implicit/ADSL/ADSL.pdb ADDED
@@ -0,0 +1,34 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 10.085 -3.056 2.368 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 9.545 -2.466 1.088 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 8.231 -1.706 1.326 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 7.509 -2.163 2.208 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 9.431 -3.479 -0.023 1.00 0.00 C
9
+ ATOM 6 N ASP A 2 7.804 -0.732 0.436 1.00 0.00 N
10
+ ATOM 7 CA ASP A 2 6.504 0.033 0.521 1.00 0.00 C
11
+ ATOM 8 C ASP A 2 6.145 0.759 -0.803 1.00 0.00 C
12
+ ATOM 9 O ASP A 2 6.981 1.191 -1.548 1.00 0.00 O
13
+ ATOM 10 CB ASP A 2 6.626 0.989 1.724 1.00 0.00 C
14
+ ATOM 11 CG ASP A 2 5.405 1.827 2.073 1.00 0.00 C
15
+ ATOM 12 OD1 ASP A 2 4.278 1.369 1.705 1.00 0.00 O
16
+ ATOM 13 OD2 ASP A 2 5.394 2.864 2.817 1.00 0.00 O
17
+ ATOM 14 N SER A 3 4.843 0.896 -1.138 1.00 0.00 N
18
+ ATOM 15 CA SER A 3 4.167 1.561 -2.241 1.00 0.00 C
19
+ ATOM 16 C SER A 3 4.101 3.121 -1.996 1.00 0.00 C
20
+ ATOM 17 O SER A 3 3.051 3.701 -1.631 1.00 0.00 O
21
+ ATOM 18 CB SER A 3 2.906 0.929 -2.458 1.00 0.00 C
22
+ ATOM 19 OG SER A 3 1.986 1.116 -1.441 1.00 0.00 O
23
+ ATOM 20 N LEU A 4 5.217 3.739 -2.254 1.00 0.00 N
24
+ ATOM 21 CA LEU A 4 5.438 5.197 -2.126 1.00 0.00 C
25
+ ATOM 22 C LEU A 4 4.402 6.069 -2.919 1.00 0.00 C
26
+ ATOM 23 O LEU A 4 4.085 5.712 -4.002 1.00 0.00 O
27
+ ATOM 24 CB LEU A 4 6.938 5.453 -2.413 1.00 0.00 C
28
+ ATOM 25 CG LEU A 4 7.985 4.855 -1.553 1.00 0.00 C
29
+ ATOM 26 CD1 LEU A 4 9.421 5.144 -1.865 1.00 0.00 C
30
+ ATOM 27 CD2 LEU A 4 7.617 5.169 -0.128 1.00 0.00 C
31
+ ATOM 28 OXT LEU A 4 3.975 7.136 -2.403 1.00 0.00 O
32
+ TER 29 LEU A 4
33
+ ENDMDL
34
+ END
4AA_sims_implicit/AFAN/AFAN.out ADDED
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4AA_sims_implicit/AFAN/AFAN.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 3.138 5.944 2.618 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 2.999 4.927 1.543 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 4.357 4.149 1.465 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 5.389 4.747 1.533 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 2.630 5.521 0.222 1.00 0.00 C
9
+ ATOM 6 N PHE A 2 4.201 2.873 1.255 1.00 0.00 N
10
+ ATOM 7 CA PHE A 2 5.367 1.942 1.153 1.00 0.00 C
11
+ ATOM 8 C PHE A 2 6.114 2.095 -0.185 1.00 0.00 C
12
+ ATOM 9 O PHE A 2 5.541 2.426 -1.217 1.00 0.00 O
13
+ ATOM 10 CB PHE A 2 4.962 0.497 1.377 1.00 0.00 C
14
+ ATOM 11 CG PHE A 2 4.048 0.242 2.609 1.00 0.00 C
15
+ ATOM 12 CD1 PHE A 2 2.751 -0.339 2.326 1.00 0.00 C
16
+ ATOM 13 CD2 PHE A 2 4.565 0.264 3.908 1.00 0.00 C
17
+ ATOM 14 CE1 PHE A 2 1.943 -0.759 3.420 1.00 0.00 C
18
+ ATOM 15 CE2 PHE A 2 3.677 0.028 4.956 1.00 0.00 C
19
+ ATOM 16 CZ PHE A 2 2.407 -0.520 4.729 1.00 0.00 C
20
+ ATOM 17 N ALA A 3 7.392 1.639 -0.250 1.00 0.00 N
21
+ ATOM 18 CA ALA A 3 8.177 1.550 -1.448 1.00 0.00 C
22
+ ATOM 19 C ALA A 3 7.659 0.426 -2.365 1.00 0.00 C
23
+ ATOM 20 O ALA A 3 7.475 -0.761 -1.920 1.00 0.00 O
24
+ ATOM 21 CB ALA A 3 9.610 1.313 -1.021 1.00 0.00 C
25
+ ATOM 22 N ASN A 4 7.396 0.676 -3.659 1.00 0.00 N
26
+ ATOM 23 CA ASN A 4 6.795 -0.275 -4.604 1.00 0.00 C
27
+ ATOM 24 C ASN A 4 7.629 -1.561 -4.899 1.00 0.00 C
28
+ ATOM 25 O ASN A 4 8.786 -1.351 -5.240 1.00 0.00 O
29
+ ATOM 26 CB ASN A 4 6.471 0.397 -5.960 1.00 0.00 C
30
+ ATOM 27 CG ASN A 4 5.240 1.348 -5.923 1.00 0.00 C
31
+ ATOM 28 ND2 ASN A 4 4.827 1.773 -7.091 1.00 0.00 N
32
+ ATOM 29 OD1 ASN A 4 4.613 1.698 -4.929 1.00 0.00 O
33
+ ATOM 30 OXT ASN A 4 7.096 -2.673 -4.929 1.00 0.00 O
34
+ TER 31 ASN A 4
35
+ ENDMDL
36
+ END
4AA_sims_implicit/AKDI/AKDI.out ADDED
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4AA_sims_implicit/AKDI/AKDI.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 13.196 0.353 -0.281 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 11.988 0.407 -1.150 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 11.033 1.413 -0.507 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 11.000 1.646 0.702 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 11.284 -0.941 -1.102 1.00 0.00 C
9
+ ATOM 6 N LYS A 2 10.234 2.098 -1.350 1.00 0.00 N
10
+ ATOM 7 CA LYS A 2 9.048 2.973 -1.097 1.00 0.00 C
11
+ ATOM 8 C LYS A 2 7.927 2.193 -0.499 1.00 0.00 C
12
+ ATOM 9 O LYS A 2 7.689 1.049 -0.920 1.00 0.00 O
13
+ ATOM 10 CB LYS A 2 8.668 3.577 -2.455 1.00 0.00 C
14
+ ATOM 11 CG LYS A 2 7.788 4.811 -2.380 1.00 0.00 C
15
+ ATOM 12 CD LYS A 2 7.608 5.505 -3.736 1.00 0.00 C
16
+ ATOM 13 CE LYS A 2 6.796 6.767 -3.630 1.00 0.00 C
17
+ ATOM 14 NZ LYS A 2 6.814 7.687 -4.815 1.00 0.00 N
18
+ ATOM 15 N ASP A 3 7.106 2.771 0.359 1.00 0.00 N
19
+ ATOM 16 CA ASP A 3 5.863 2.247 0.864 1.00 0.00 C
20
+ ATOM 17 C ASP A 3 4.668 2.495 -0.097 1.00 0.00 C
21
+ ATOM 18 O ASP A 3 4.583 3.466 -0.809 1.00 0.00 O
22
+ ATOM 19 CB ASP A 3 5.645 2.859 2.309 1.00 0.00 C
23
+ ATOM 20 CG ASP A 3 4.813 2.040 3.308 1.00 0.00 C
24
+ ATOM 21 OD1 ASP A 3 4.208 0.987 2.905 1.00 0.00 O
25
+ ATOM 22 OD2 ASP A 3 4.742 2.465 4.503 1.00 0.00 O
26
+ ATOM 23 N ILE A 4 3.774 1.519 -0.072 1.00 0.00 N
27
+ ATOM 24 CA ILE A 4 2.582 1.481 -0.911 1.00 0.00 C
28
+ ATOM 25 C ILE A 4 1.442 0.949 -0.010 1.00 0.00 C
29
+ ATOM 26 O ILE A 4 1.450 -0.175 0.420 1.00 0.00 O
30
+ ATOM 27 CB ILE A 4 2.830 0.601 -2.155 1.00 0.00 C
31
+ ATOM 28 CG1 ILE A 4 3.835 1.348 -3.160 1.00 0.00 C
32
+ ATOM 29 CG2 ILE A 4 1.610 0.169 -3.011 1.00 0.00 C
33
+ ATOM 30 CD1 ILE A 4 4.178 0.564 -4.484 1.00 0.00 C
34
+ ATOM 31 OXT ILE A 4 0.554 1.810 0.286 1.00 0.00 O
35
+ TER 32 ILE A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/ALVN/ALVN.out ADDED
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4AA_sims_implicit/ALVN/ALVN.pdb ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 10.246 3.427 -5.715 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 10.045 2.993 -4.306 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 8.581 2.532 -4.132 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 7.698 2.845 -4.916 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 10.392 4.071 -3.294 1.00 0.00 C
9
+ ATOM 6 N LEU A 2 8.337 1.759 -3.023 1.00 0.00 N
10
+ ATOM 7 CA LEU A 2 7.103 1.197 -2.455 1.00 0.00 C
11
+ ATOM 8 C LEU A 2 6.596 1.930 -1.255 1.00 0.00 C
12
+ ATOM 9 O LEU A 2 7.337 2.116 -0.271 1.00 0.00 O
13
+ ATOM 10 CB LEU A 2 7.260 -0.296 -2.048 1.00 0.00 C
14
+ ATOM 11 CG LEU A 2 7.655 -1.136 -3.242 1.00 0.00 C
15
+ ATOM 12 CD1 LEU A 2 7.440 -2.593 -2.806 1.00 0.00 C
16
+ ATOM 13 CD2 LEU A 2 6.997 -0.940 -4.607 1.00 0.00 C
17
+ ATOM 14 N VAL A 3 5.367 2.379 -1.258 1.00 0.00 N
18
+ ATOM 15 CA VAL A 3 4.839 3.354 -0.223 1.00 0.00 C
19
+ ATOM 16 C VAL A 3 3.763 2.646 0.587 1.00 0.00 C
20
+ ATOM 17 O VAL A 3 2.832 2.112 0.087 1.00 0.00 O
21
+ ATOM 18 CB VAL A 3 4.274 4.632 -0.915 1.00 0.00 C
22
+ ATOM 19 CG1 VAL A 3 4.134 5.753 0.147 1.00 0.00 C
23
+ ATOM 20 CG2 VAL A 3 4.956 5.121 -2.289 1.00 0.00 C
24
+ ATOM 21 N ASN A 4 3.947 2.660 1.899 1.00 0.00 N
25
+ ATOM 22 CA ASN A 4 3.039 2.034 2.859 1.00 0.00 C
26
+ ATOM 23 C ASN A 4 2.304 2.900 3.889 1.00 0.00 C
27
+ ATOM 24 O ASN A 4 2.831 4.030 4.208 1.00 0.00 O
28
+ ATOM 25 CB ASN A 4 3.879 1.010 3.632 1.00 0.00 C
29
+ ATOM 26 CG ASN A 4 4.188 -0.291 2.842 1.00 0.00 C
30
+ ATOM 27 ND2 ASN A 4 3.634 -0.585 1.699 1.00 0.00 N
31
+ ATOM 28 OD1 ASN A 4 5.084 -1.021 3.084 1.00 0.00 O
32
+ ATOM 29 OXT ASN A 4 1.233 2.529 4.340 1.00 0.00 O
33
+ TER 30 ASN A 4
34
+ ENDMDL
35
+ END
4AA_sims_implicit/AMQN/AMQN.out ADDED
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4AA_sims_implicit/AMQN/AMQN.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 8.378 2.082 -6.225 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 7.420 1.016 -5.941 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 6.686 1.315 -4.607 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 7.224 2.093 -3.811 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 8.083 -0.360 -5.926 1.00 0.00 C
9
+ ATOM 6 N MET A 2 5.506 0.782 -4.262 1.00 0.00 N
10
+ ATOM 7 CA MET A 2 4.745 1.030 -2.996 1.00 0.00 C
11
+ ATOM 8 C MET A 2 5.497 0.691 -1.756 1.00 0.00 C
12
+ ATOM 9 O MET A 2 6.138 -0.412 -1.715 1.00 0.00 O
13
+ ATOM 10 CB MET A 2 3.403 0.311 -2.976 1.00 0.00 C
14
+ ATOM 11 CG MET A 2 2.467 0.426 -4.192 1.00 0.00 C
15
+ ATOM 12 SD MET A 2 2.267 2.061 -4.957 1.00 0.00 S
16
+ ATOM 13 CE MET A 2 1.021 1.757 -6.219 1.00 0.00 C
17
+ ATOM 14 N GLN A 3 5.384 1.571 -0.791 1.00 0.00 N
18
+ ATOM 15 CA GLN A 3 6.239 1.568 0.406 1.00 0.00 C
19
+ ATOM 16 C GLN A 3 5.586 2.509 1.401 1.00 0.00 C
20
+ ATOM 17 O GLN A 3 4.871 3.403 1.024 1.00 0.00 O
21
+ ATOM 18 CB GLN A 3 7.697 1.882 -0.021 1.00 0.00 C
22
+ ATOM 19 CG GLN A 3 8.477 2.208 1.262 1.00 0.00 C
23
+ ATOM 20 CD GLN A 3 9.934 2.648 1.052 1.00 0.00 C
24
+ ATOM 21 NE2 GLN A 3 10.540 3.249 2.052 1.00 0.00 N
25
+ ATOM 22 OE1 GLN A 3 10.542 2.521 -0.009 1.00 0.00 O
26
+ ATOM 23 N ASN A 4 5.930 2.411 2.698 1.00 0.00 N
27
+ ATOM 24 CA ASN A 4 5.491 3.315 3.804 1.00 0.00 C
28
+ ATOM 25 C ASN A 4 6.536 3.464 4.909 1.00 0.00 C
29
+ ATOM 26 O ASN A 4 7.270 2.471 5.158 1.00 0.00 O
30
+ ATOM 27 CB ASN A 4 4.173 2.759 4.436 1.00 0.00 C
31
+ ATOM 28 CG ASN A 4 2.978 3.613 4.012 1.00 0.00 C
32
+ ATOM 29 ND2 ASN A 4 2.674 3.715 2.691 1.00 0.00 N
33
+ ATOM 30 OD1 ASN A 4 2.365 4.353 4.836 1.00 0.00 O
34
+ ATOM 31 OXT ASN A 4 6.832 4.633 5.408 1.00 0.00 O
35
+ TER 32 ASN A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/AMVW/AMVW.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/AMVW/AMVW.pdb ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-28
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 13.248 0.113 2.052 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 12.117 -0.199 1.068 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 10.914 0.707 1.395 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 10.822 1.253 2.498 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 11.757 -1.694 1.112 1.00 0.00 C
9
+ ATOM 6 N MET A 2 10.031 0.900 0.397 1.00 0.00 N
10
+ ATOM 7 CA MET A 2 8.756 1.504 0.512 1.00 0.00 C
11
+ ATOM 8 C MET A 2 7.802 0.331 0.197 1.00 0.00 C
12
+ ATOM 9 O MET A 2 8.098 -0.471 -0.736 1.00 0.00 O
13
+ ATOM 10 CB MET A 2 8.630 2.626 -0.496 1.00 0.00 C
14
+ ATOM 11 CG MET A 2 9.675 3.723 -0.224 1.00 0.00 C
15
+ ATOM 12 SD MET A 2 9.733 5.127 -1.320 1.00 0.00 S
16
+ ATOM 13 CE MET A 2 8.545 6.217 -0.479 1.00 0.00 C
17
+ ATOM 14 N VAL A 3 6.606 0.285 0.877 1.00 0.00 N
18
+ ATOM 15 CA VAL A 3 5.433 -0.609 0.558 1.00 0.00 C
19
+ ATOM 16 C VAL A 3 4.096 0.229 0.350 1.00 0.00 C
20
+ ATOM 17 O VAL A 3 3.813 1.168 1.199 1.00 0.00 O
21
+ ATOM 18 CB VAL A 3 5.220 -1.667 1.638 1.00 0.00 C
22
+ ATOM 19 CG1 VAL A 3 4.038 -2.615 1.318 1.00 0.00 C
23
+ ATOM 20 CG2 VAL A 3 6.401 -2.444 1.822 1.00 0.00 C
24
+ ATOM 21 N TRP A 4 3.333 -0.054 -0.729 1.00 0.00 N
25
+ ATOM 22 CA TRP A 4 2.237 0.692 -1.264 1.00 0.00 C
26
+ ATOM 23 C TRP A 4 0.947 -0.027 -1.083 1.00 0.00 C
27
+ ATOM 24 O TRP A 4 0.840 -1.126 -1.561 1.00 0.00 O
28
+ ATOM 25 CB TRP A 4 2.539 0.894 -2.864 1.00 0.00 C
29
+ ATOM 26 CG TRP A 4 3.810 1.683 -3.279 1.00 0.00 C
30
+ ATOM 27 CD1 TRP A 4 5.029 1.094 -3.463 1.00 0.00 C
31
+ ATOM 28 CD2 TRP A 4 4.007 3.060 -3.730 1.00 0.00 C
32
+ ATOM 29 CE2 TRP A 4 5.352 3.206 -4.128 1.00 0.00 C
33
+ ATOM 30 CE3 TRP A 4 3.141 4.215 -3.871 1.00 0.00 C
34
+ ATOM 31 NE1 TRP A 4 5.938 2.024 -3.898 1.00 0.00 N
35
+ ATOM 32 CZ2 TRP A 4 5.830 4.414 -4.625 1.00 0.00 C
36
+ ATOM 33 CZ3 TRP A 4 3.599 5.395 -4.486 1.00 0.00 C
37
+ ATOM 34 CH2 TRP A 4 5.002 5.515 -4.827 1.00 0.00 C
38
+ ATOM 35 OXT TRP A 4 0.102 0.610 -0.382 1.00 0.00 O
39
+ TER 36 TRP A 4
40
+ ENDMDL
41
+ END
4AA_sims_implicit/APIY/APIY.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/APIY/APIY.pdb ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 9.008 6.232 -0.452 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 8.174 5.796 0.726 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 7.908 4.240 0.584 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 7.844 3.716 -0.534 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 6.867 6.643 0.796 1.00 0.00 C
9
+ ATOM 6 N PRO A 2 7.716 3.463 1.705 1.00 0.00 N
10
+ ATOM 7 CA PRO A 2 7.632 1.998 1.697 1.00 0.00 C
11
+ ATOM 8 C PRO A 2 6.310 1.513 1.162 1.00 0.00 C
12
+ ATOM 9 O PRO A 2 5.228 2.082 1.381 1.00 0.00 O
13
+ ATOM 10 CB PRO A 2 7.875 1.557 3.171 1.00 0.00 C
14
+ ATOM 11 CG PRO A 2 7.521 2.804 3.935 1.00 0.00 C
15
+ ATOM 12 CD PRO A 2 7.720 4.037 3.052 1.00 0.00 C
16
+ ATOM 13 N ILE A 3 6.397 0.366 0.476 1.00 0.00 N
17
+ ATOM 14 CA ILE A 3 5.272 -0.421 -0.100 1.00 0.00 C
18
+ ATOM 15 C ILE A 3 5.427 -1.880 0.308 1.00 0.00 C
19
+ ATOM 16 O ILE A 3 6.536 -2.442 0.043 1.00 0.00 O
20
+ ATOM 17 CB ILE A 3 5.223 -0.208 -1.628 1.00 0.00 C
21
+ ATOM 18 CG1 ILE A 3 4.953 1.301 -1.984 1.00 0.00 C
22
+ ATOM 19 CG2 ILE A 3 4.302 -1.220 -2.424 1.00 0.00 C
23
+ ATOM 20 CD1 ILE A 3 5.353 1.605 -3.477 1.00 0.00 C
24
+ ATOM 21 N TYR A 4 4.370 -2.503 0.853 1.00 0.00 N
25
+ ATOM 22 CA TYR A 4 4.492 -3.827 1.457 1.00 0.00 C
26
+ ATOM 23 C TYR A 4 3.878 -4.866 0.503 1.00 0.00 C
27
+ ATOM 24 O TYR A 4 2.898 -4.603 -0.201 1.00 0.00 O
28
+ ATOM 25 CB TYR A 4 3.738 -3.732 2.773 1.00 0.00 C
29
+ ATOM 26 CG TYR A 4 4.217 -2.699 3.754 1.00 0.00 C
30
+ ATOM 27 CD1 TYR A 4 5.454 -2.822 4.397 1.00 0.00 C
31
+ ATOM 28 CD2 TYR A 4 3.391 -1.663 4.084 1.00 0.00 C
32
+ ATOM 29 CE1 TYR A 4 5.891 -1.778 5.325 1.00 0.00 C
33
+ ATOM 30 CE2 TYR A 4 3.814 -0.588 4.903 1.00 0.00 C
34
+ ATOM 31 CZ TYR A 4 5.076 -0.593 5.521 1.00 0.00 C
35
+ ATOM 32 OH TYR A 4 5.493 0.510 6.231 1.00 0.00 O
36
+ ATOM 33 OXT TYR A 4 4.416 -5.987 0.554 1.00 0.00 O
37
+ TER 34 TYR A 4
38
+ ENDMDL
39
+ END
4AA_sims_implicit/AQQM/AQQM.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/AQQM/AQQM.pdb ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 4.696 2.971 -7.462 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 4.182 3.603 -6.193 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 4.566 2.672 -5.049 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 3.732 1.875 -4.633 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 2.697 3.987 -6.351 1.00 0.00 C
9
+ ATOM 6 N GLN A 2 5.817 2.711 -4.599 1.00 0.00 N
10
+ ATOM 7 CA GLN A 2 6.424 1.817 -3.600 1.00 0.00 C
11
+ ATOM 8 C GLN A 2 5.876 2.142 -2.171 1.00 0.00 C
12
+ ATOM 9 O GLN A 2 5.621 3.285 -1.900 1.00 0.00 O
13
+ ATOM 10 CB GLN A 2 7.876 2.034 -3.870 1.00 0.00 C
14
+ ATOM 11 CG GLN A 2 8.824 1.138 -3.031 1.00 0.00 C
15
+ ATOM 12 CD GLN A 2 10.206 0.908 -3.643 1.00 0.00 C
16
+ ATOM 13 NE2 GLN A 2 10.600 -0.315 -4.062 1.00 0.00 N
17
+ ATOM 14 OE1 GLN A 2 11.074 1.783 -3.646 1.00 0.00 O
18
+ ATOM 15 N GLN A 3 5.799 1.149 -1.268 1.00 0.00 N
19
+ ATOM 16 CA GLN A 3 5.269 1.229 0.112 1.00 0.00 C
20
+ ATOM 17 C GLN A 3 6.390 1.422 1.154 1.00 0.00 C
21
+ ATOM 18 O GLN A 3 7.415 0.780 1.021 1.00 0.00 O
22
+ ATOM 19 CB GLN A 3 4.299 0.017 0.377 1.00 0.00 C
23
+ ATOM 20 CG GLN A 3 3.248 0.230 1.441 1.00 0.00 C
24
+ ATOM 21 CD GLN A 3 2.579 -1.074 1.833 1.00 0.00 C
25
+ ATOM 22 NE2 GLN A 3 1.820 -1.211 2.910 1.00 0.00 N
26
+ ATOM 23 OE1 GLN A 3 2.775 -2.156 1.257 1.00 0.00 O
27
+ ATOM 24 N MET A 4 6.226 2.225 2.195 1.00 0.00 N
28
+ ATOM 25 CA MET A 4 7.315 2.667 3.085 1.00 0.00 C
29
+ ATOM 26 C MET A 4 7.058 2.569 4.572 1.00 0.00 C
30
+ ATOM 27 O MET A 4 6.134 3.319 4.963 1.00 0.00 O
31
+ ATOM 28 CB MET A 4 7.648 4.147 2.687 1.00 0.00 C
32
+ ATOM 29 CG MET A 4 7.895 4.430 1.249 1.00 0.00 C
33
+ ATOM 30 SD MET A 4 8.549 6.123 0.957 1.00 0.00 S
34
+ ATOM 31 CE MET A 4 6.964 7.082 1.486 1.00 0.00 C
35
+ ATOM 32 OXT MET A 4 7.616 1.740 5.303 1.00 0.00 O
36
+ TER 33 MET A 4
37
+ ENDMDL
38
+ END
4AA_sims_implicit/ARVC/ARVC.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/ARVC/ARVC.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 6.151 -5.385 -3.592 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 5.468 -4.079 -4.007 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 6.059 -2.884 -3.225 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 6.630 -3.144 -2.165 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 3.999 -4.213 -3.711 1.00 0.00 C
9
+ ATOM 6 N ARG A 2 5.868 -1.622 -3.690 1.00 0.00 N
10
+ ATOM 7 CA ARG A 2 6.397 -0.392 -3.114 1.00 0.00 C
11
+ ATOM 8 C ARG A 2 5.985 -0.100 -1.675 1.00 0.00 C
12
+ ATOM 9 O ARG A 2 4.893 -0.514 -1.302 1.00 0.00 O
13
+ ATOM 10 CB ARG A 2 6.002 0.806 -4.064 1.00 0.00 C
14
+ ATOM 11 CG ARG A 2 6.363 2.291 -3.610 1.00 0.00 C
15
+ ATOM 12 CD ARG A 2 6.012 3.306 -4.764 1.00 0.00 C
16
+ ATOM 13 NE ARG A 2 6.071 4.791 -4.371 1.00 0.00 N
17
+ ATOM 14 CZ ARG A 2 7.085 5.625 -4.294 1.00 0.00 C
18
+ ATOM 15 NH1 ARG A 2 8.369 5.298 -4.449 1.00 0.00 N
19
+ ATOM 16 NH2 ARG A 2 6.897 6.859 -4.017 1.00 0.00 N
20
+ ATOM 17 N VAL A 3 6.875 0.501 -0.934 1.00 0.00 N
21
+ ATOM 18 CA VAL A 3 6.700 0.781 0.500 1.00 0.00 C
22
+ ATOM 19 C VAL A 3 7.189 2.256 0.792 1.00 0.00 C
23
+ ATOM 20 O VAL A 3 8.224 2.670 0.303 1.00 0.00 O
24
+ ATOM 21 CB VAL A 3 7.359 -0.332 1.392 1.00 0.00 C
25
+ ATOM 22 CG1 VAL A 3 7.181 0.138 2.878 1.00 0.00 C
26
+ ATOM 23 CG2 VAL A 3 6.665 -1.731 1.191 1.00 0.00 C
27
+ ATOM 24 N CYS A 4 6.565 3.008 1.686 1.00 0.00 N
28
+ ATOM 25 CA CYS A 4 6.416 4.448 1.666 1.00 0.00 C
29
+ ATOM 26 C CYS A 4 6.818 5.093 2.947 1.00 0.00 C
30
+ ATOM 27 O CYS A 4 6.176 4.898 4.008 1.00 0.00 O
31
+ ATOM 28 CB CYS A 4 4.947 4.732 1.222 1.00 0.00 C
32
+ ATOM 29 SG CYS A 4 4.822 6.499 0.889 1.00 0.00 S
33
+ ATOM 30 OXT CYS A 4 7.893 5.760 2.981 1.00 0.00 O
34
+ TER 31 CYS A 4
35
+ ENDMDL
36
+ END
4AA_sims_implicit/ASIR/ASIR.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/ASIR/ASIR.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ALA A 1 -0.604 3.827 1.372 1.00 0.00 N
5
+ ATOM 2 CA ALA A 1 0.584 3.043 1.795 1.00 0.00 C
6
+ ATOM 3 C ALA A 1 1.822 3.700 1.239 1.00 0.00 C
7
+ ATOM 4 O ALA A 1 1.784 4.522 0.309 1.00 0.00 O
8
+ ATOM 5 CB ALA A 1 0.520 1.544 1.628 1.00 0.00 C
9
+ ATOM 6 N SER A 2 3.020 3.251 1.745 1.00 0.00 N
10
+ ATOM 7 CA SER A 2 4.412 3.603 1.420 1.00 0.00 C
11
+ ATOM 8 C SER A 2 4.791 3.265 -0.022 1.00 0.00 C
12
+ ATOM 9 O SER A 2 4.106 2.478 -0.682 1.00 0.00 O
13
+ ATOM 10 CB SER A 2 5.404 2.891 2.352 1.00 0.00 C
14
+ ATOM 11 OG SER A 2 5.301 1.469 2.238 1.00 0.00 O
15
+ ATOM 12 N ILE A 3 5.762 3.949 -0.602 1.00 0.00 N
16
+ ATOM 13 CA ILE A 3 6.387 3.664 -1.909 1.00 0.00 C
17
+ ATOM 14 C ILE A 3 7.910 3.597 -1.881 1.00 0.00 C
18
+ ATOM 15 O ILE A 3 8.622 4.291 -1.132 1.00 0.00 O
19
+ ATOM 16 CB ILE A 3 6.008 4.696 -3.004 1.00 0.00 C
20
+ ATOM 17 CG1 ILE A 3 4.559 4.902 -3.160 1.00 0.00 C
21
+ ATOM 18 CG2 ILE A 3 6.608 4.492 -4.391 1.00 0.00 C
22
+ ATOM 19 CD1 ILE A 3 3.954 6.081 -3.918 1.00 0.00 C
23
+ ATOM 20 N ARG A 4 8.493 2.714 -2.708 1.00 0.00 N
24
+ ATOM 21 CA ARG A 4 9.911 2.250 -2.632 1.00 0.00 C
25
+ ATOM 22 C ARG A 4 10.490 2.413 -4.082 1.00 0.00 C
26
+ ATOM 23 O ARG A 4 10.255 1.555 -4.948 1.00 0.00 O
27
+ ATOM 24 CB ARG A 4 9.896 0.837 -2.098 1.00 0.00 C
28
+ ATOM 25 CG ARG A 4 11.344 0.288 -1.867 1.00 0.00 C
29
+ ATOM 26 CD ARG A 4 11.386 -1.172 -1.434 1.00 0.00 C
30
+ ATOM 27 NE ARG A 4 12.766 -1.560 -1.129 1.00 0.00 N
31
+ ATOM 28 CZ ARG A 4 13.255 -2.008 0.012 1.00 0.00 C
32
+ ATOM 29 NH1 ARG A 4 12.534 -2.156 1.099 1.00 0.00 N
33
+ ATOM 30 NH2 ARG A 4 14.485 -2.355 -0.062 1.00 0.00 N
34
+ ATOM 31 OXT ARG A 4 11.112 3.492 -4.270 1.00 0.00 O
35
+ TER 32 ARG A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/CCKG/CCKG.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CCKG/CCKG.pdb ADDED
@@ -0,0 +1,32 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 3.527 -1.583 2.847 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 4.014 -0.194 3.081 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 3.778 0.607 1.777 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 3.547 0.079 0.709 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 5.421 -0.119 3.654 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 6.107 1.504 4.117 1.00 0.00 S
10
+ ATOM 7 N CYS A 2 3.801 1.942 1.932 1.00 0.00 N
11
+ ATOM 8 CA CYS A 2 3.521 2.879 0.817 1.00 0.00 C
12
+ ATOM 9 C CYS A 2 4.641 2.750 -0.318 1.00 0.00 C
13
+ ATOM 10 O CYS A 2 5.732 2.186 -0.153 1.00 0.00 O
14
+ ATOM 11 CB CYS A 2 3.444 4.289 1.359 1.00 0.00 C
15
+ ATOM 12 SG CYS A 2 2.472 5.199 0.109 1.00 0.00 S
16
+ ATOM 13 N LYS A 3 4.350 3.329 -1.548 1.00 0.00 N
17
+ ATOM 14 CA LYS A 3 5.339 3.414 -2.656 1.00 0.00 C
18
+ ATOM 15 C LYS A 3 6.138 4.735 -2.601 1.00 0.00 C
19
+ ATOM 16 O LYS A 3 7.274 4.711 -3.022 1.00 0.00 O
20
+ ATOM 17 CB LYS A 3 4.684 3.271 -4.023 1.00 0.00 C
21
+ ATOM 18 CG LYS A 3 4.320 1.822 -4.506 1.00 0.00 C
22
+ ATOM 19 CD LYS A 3 3.850 0.800 -3.479 1.00 0.00 C
23
+ ATOM 20 CE LYS A 3 2.338 0.869 -3.136 1.00 0.00 C
24
+ ATOM 21 NZ LYS A 3 2.084 -0.257 -2.142 1.00 0.00 N
25
+ ATOM 22 N GLY A 4 5.564 5.734 -1.980 1.00 0.00 N
26
+ ATOM 23 CA GLY A 4 6.108 7.136 -1.819 1.00 0.00 C
27
+ ATOM 24 C GLY A 4 7.502 7.208 -1.215 1.00 0.00 C
28
+ ATOM 25 O GLY A 4 8.307 8.062 -1.660 1.00 0.00 O
29
+ ATOM 26 OXT GLY A 4 7.855 6.364 -0.373 1.00 0.00 O
30
+ TER 27 GLY A 4
31
+ ENDMDL
32
+ END
4AA_sims_implicit/CCKQ/CCKQ.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CCKQ/CCKQ.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 9.362 2.242 -7.141 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 8.192 1.804 -6.337 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 7.852 2.892 -5.390 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 8.683 3.685 -4.910 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 8.320 0.331 -5.668 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 6.725 -0.218 -5.092 1.00 0.00 S
10
+ ATOM 7 N CYS A 2 6.574 3.127 -5.087 1.00 0.00 N
11
+ ATOM 8 CA CYS A 2 6.103 3.932 -3.984 1.00 0.00 C
12
+ ATOM 9 C CYS A 2 6.047 3.183 -2.649 1.00 0.00 C
13
+ ATOM 10 O CYS A 2 5.348 2.175 -2.479 1.00 0.00 O
14
+ ATOM 11 CB CYS A 2 4.705 4.536 -4.424 1.00 0.00 C
15
+ ATOM 12 SG CYS A 2 4.452 6.017 -3.369 1.00 0.00 S
16
+ ATOM 13 N LYS A 3 6.820 3.760 -1.720 1.00 0.00 N
17
+ ATOM 14 CA LYS A 3 6.746 3.423 -0.269 1.00 0.00 C
18
+ ATOM 15 C LYS A 3 5.397 3.799 0.424 1.00 0.00 C
19
+ ATOM 16 O LYS A 3 4.761 4.723 -0.043 1.00 0.00 O
20
+ ATOM 17 CB LYS A 3 7.977 4.028 0.443 1.00 0.00 C
21
+ ATOM 18 CG LYS A 3 8.109 3.921 1.970 1.00 0.00 C
22
+ ATOM 19 CD LYS A 3 8.377 2.525 2.466 1.00 0.00 C
23
+ ATOM 20 CE LYS A 3 8.343 2.373 3.962 1.00 0.00 C
24
+ ATOM 21 NZ LYS A 3 8.786 1.053 4.436 1.00 0.00 N
25
+ ATOM 22 N GLN A 4 5.159 3.184 1.579 1.00 0.00 N
26
+ ATOM 23 CA GLN A 4 4.223 3.620 2.567 1.00 0.00 C
27
+ ATOM 24 C GLN A 4 4.751 4.469 3.798 1.00 0.00 C
28
+ ATOM 25 O GLN A 4 5.499 3.867 4.551 1.00 0.00 O
29
+ ATOM 26 CB GLN A 4 3.430 2.392 2.887 1.00 0.00 C
30
+ ATOM 27 CG GLN A 4 2.081 2.856 3.520 1.00 0.00 C
31
+ ATOM 28 CD GLN A 4 1.111 1.633 3.680 1.00 0.00 C
32
+ ATOM 29 NE2 GLN A 4 0.099 1.761 4.450 1.00 0.00 N
33
+ ATOM 30 OE1 GLN A 4 1.110 0.648 2.964 1.00 0.00 O
34
+ ATOM 31 OXT GLN A 4 4.210 5.574 3.944 1.00 0.00 O
35
+ TER 32 GLN A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/CDKL/CDKL.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CDKL/CDKL.pdb ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 1.570 8.435 -1.345 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 2.153 7.253 -1.953 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 2.307 6.083 -0.971 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 2.514 6.249 0.215 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 3.470 7.646 -2.693 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 3.933 6.420 -3.943 1.00 0.00 S
10
+ ATOM 7 N ASP A 2 1.991 4.833 -1.430 1.00 0.00 N
11
+ ATOM 8 CA ASP A 2 2.358 3.610 -0.720 1.00 0.00 C
12
+ ATOM 9 C ASP A 2 3.837 3.569 -0.560 1.00 0.00 C
13
+ ATOM 10 O ASP A 2 4.638 3.928 -1.464 1.00 0.00 O
14
+ ATOM 11 CB ASP A 2 1.874 2.418 -1.547 1.00 0.00 C
15
+ ATOM 12 CG ASP A 2 1.633 1.244 -0.608 1.00 0.00 C
16
+ ATOM 13 OD1 ASP A 2 1.872 1.306 0.594 1.00 0.00 O
17
+ ATOM 14 OD2 ASP A 2 1.072 0.301 -1.170 1.00 0.00 O
18
+ ATOM 15 N LYS A 3 4.311 2.960 0.581 1.00 0.00 N
19
+ ATOM 16 CA LYS A 3 5.714 2.717 0.825 1.00 0.00 C
20
+ ATOM 17 C LYS A 3 6.149 1.337 0.394 1.00 0.00 C
21
+ ATOM 18 O LYS A 3 5.326 0.435 0.553 1.00 0.00 O
22
+ ATOM 19 CB LYS A 3 6.029 2.919 2.359 1.00 0.00 C
23
+ ATOM 20 CG LYS A 3 7.535 2.687 2.706 1.00 0.00 C
24
+ ATOM 21 CD LYS A 3 7.957 3.089 4.094 1.00 0.00 C
25
+ ATOM 22 CE LYS A 3 9.235 2.320 4.408 1.00 0.00 C
26
+ ATOM 23 NZ LYS A 3 10.140 2.304 3.257 1.00 0.00 N
27
+ ATOM 24 N LEU A 4 7.339 1.210 -0.177 1.00 0.00 N
28
+ ATOM 25 CA LEU A 4 8.001 -0.067 -0.624 1.00 0.00 C
29
+ ATOM 26 C LEU A 4 8.760 -0.751 0.571 1.00 0.00 C
30
+ ATOM 27 O LEU A 4 9.659 -0.196 1.233 1.00 0.00 O
31
+ ATOM 28 CB LEU A 4 8.881 0.185 -1.785 1.00 0.00 C
32
+ ATOM 29 CG LEU A 4 8.309 0.865 -3.039 1.00 0.00 C
33
+ ATOM 30 CD1 LEU A 4 9.454 1.274 -3.981 1.00 0.00 C
34
+ ATOM 31 CD2 LEU A 4 7.370 -0.186 -3.683 1.00 0.00 C
35
+ ATOM 32 OXT LEU A 4 8.201 -1.814 0.956 1.00 0.00 O
36
+ TER 33 LEU A 4
37
+ ENDMDL
38
+ END
4AA_sims_implicit/CEWC/CEWC.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CEWC/CEWC.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 0.189 3.101 -5.240 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 0.965 4.017 -4.346 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 2.163 3.220 -3.781 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 1.955 2.285 -3.025 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 0.038 4.700 -3.280 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 1.030 5.489 -1.925 1.00 0.00 S
10
+ ATOM 7 N GLU A 2 3.435 3.448 -4.219 1.00 0.00 N
11
+ ATOM 8 CA GLU A 2 4.651 2.927 -3.575 1.00 0.00 C
12
+ ATOM 9 C GLU A 2 4.983 3.359 -2.124 1.00 0.00 C
13
+ ATOM 10 O GLU A 2 4.991 4.562 -1.876 1.00 0.00 O
14
+ ATOM 11 CB GLU A 2 5.826 3.111 -4.615 1.00 0.00 C
15
+ ATOM 12 CG GLU A 2 7.081 2.527 -3.929 1.00 0.00 C
16
+ ATOM 13 CD GLU A 2 8.356 2.807 -4.745 1.00 0.00 C
17
+ ATOM 14 OE1 GLU A 2 9.397 3.084 -4.116 1.00 0.00 O
18
+ ATOM 15 OE2 GLU A 2 8.454 2.661 -5.939 1.00 0.00 O
19
+ ATOM 16 N TRP A 3 5.242 2.377 -1.229 1.00 0.00 N
20
+ ATOM 17 CA TRP A 3 5.363 2.688 0.115 1.00 0.00 C
21
+ ATOM 18 C TRP A 3 6.809 3.059 0.403 1.00 0.00 C
22
+ ATOM 19 O TRP A 3 7.784 2.739 -0.276 1.00 0.00 O
23
+ ATOM 20 CB TRP A 3 4.992 1.453 1.010 1.00 0.00 C
24
+ ATOM 21 CG TRP A 3 3.647 0.755 0.830 1.00 0.00 C
25
+ ATOM 22 CD1 TRP A 3 3.525 -0.571 0.640 1.00 0.00 C
26
+ ATOM 23 CD2 TRP A 3 2.241 1.203 1.015 1.00 0.00 C
27
+ ATOM 24 CE2 TRP A 3 1.387 0.095 0.776 1.00 0.00 C
28
+ ATOM 25 CE3 TRP A 3 1.579 2.398 1.424 1.00 0.00 C
29
+ ATOM 26 NE1 TRP A 3 2.261 -0.970 0.513 1.00 0.00 N
30
+ ATOM 27 CZ2 TRP A 3 -0.022 0.173 0.860 1.00 0.00 C
31
+ ATOM 28 CZ3 TRP A 3 0.164 2.477 1.540 1.00 0.00 C
32
+ ATOM 29 CH2 TRP A 3 -0.620 1.377 1.211 1.00 0.00 C
33
+ ATOM 30 N CYS A 4 7.029 3.755 1.550 1.00 0.00 N
34
+ ATOM 31 CA CYS A 4 8.362 4.016 2.088 1.00 0.00 C
35
+ ATOM 32 C CYS A 4 8.945 2.739 2.683 1.00 0.00 C
36
+ ATOM 33 O CYS A 4 8.296 2.110 3.541 1.00 0.00 O
37
+ ATOM 34 CB CYS A 4 8.164 5.188 3.048 1.00 0.00 C
38
+ ATOM 35 SG CYS A 4 9.756 5.810 3.666 1.00 0.00 S
39
+ ATOM 36 OXT CYS A 4 10.065 2.305 2.333 1.00 0.00 O
40
+ TER 37 CYS A 4
41
+ ENDMDL
42
+ END
4AA_sims_implicit/CGKE/CGKE.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CGKE/CGKE.pdb ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 4.110 3.483 7.555 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 4.619 2.743 6.325 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 4.054 3.406 5.034 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 2.999 4.036 5.009 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 4.202 1.214 6.558 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 4.983 0.292 5.165 1.00 0.00 S
10
+ ATOM 7 N GLY A 2 4.736 3.248 3.914 1.00 0.00 N
11
+ ATOM 8 CA GLY A 2 4.488 3.992 2.682 1.00 0.00 C
12
+ ATOM 9 C GLY A 2 5.068 3.404 1.450 1.00 0.00 C
13
+ ATOM 10 O GLY A 2 6.214 2.881 1.460 1.00 0.00 O
14
+ ATOM 11 N LYS A 3 4.329 3.549 0.336 1.00 0.00 N
15
+ ATOM 12 CA LYS A 3 4.821 3.274 -1.045 1.00 0.00 C
16
+ ATOM 13 C LYS A 3 6.228 3.838 -1.340 1.00 0.00 C
17
+ ATOM 14 O LYS A 3 6.564 4.905 -0.807 1.00 0.00 O
18
+ ATOM 15 CB LYS A 3 3.793 3.883 -1.982 1.00 0.00 C
19
+ ATOM 16 CG LYS A 3 3.731 3.413 -3.444 1.00 0.00 C
20
+ ATOM 17 CD LYS A 3 2.477 4.034 -4.121 1.00 0.00 C
21
+ ATOM 18 CE LYS A 3 2.700 4.082 -5.660 1.00 0.00 C
22
+ ATOM 19 NZ LYS A 3 1.460 4.528 -6.367 1.00 0.00 N
23
+ ATOM 20 N GLU A 4 7.032 3.199 -2.242 1.00 0.00 N
24
+ ATOM 21 CA GLU A 4 8.341 3.661 -2.764 1.00 0.00 C
25
+ ATOM 22 C GLU A 4 8.216 5.076 -3.353 1.00 0.00 C
26
+ ATOM 23 O GLU A 4 7.254 5.279 -4.156 1.00 0.00 O
27
+ ATOM 24 CB GLU A 4 8.818 2.672 -3.879 1.00 0.00 C
28
+ ATOM 25 CG GLU A 4 9.816 3.363 -4.802 1.00 0.00 C
29
+ ATOM 26 CD GLU A 4 10.441 2.328 -5.699 1.00 0.00 C
30
+ ATOM 27 OE1 GLU A 4 9.728 1.473 -6.290 1.00 0.00 O
31
+ ATOM 28 OE2 GLU A 4 11.708 2.330 -5.776 1.00 0.00 O
32
+ ATOM 29 OXT GLU A 4 8.901 5.978 -2.831 1.00 0.00 O
33
+ TER 30 GLU A 4
34
+ ENDMDL
35
+ END
4AA_sims_implicit/CKVH/CKVH.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CKVH/CKVH.pdb ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 1.394 4.011 4.092 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 2.527 3.116 3.849 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 2.711 3.204 2.325 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 1.714 3.343 1.569 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 2.226 1.676 4.305 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 3.687 0.702 3.979 1.00 0.00 S
10
+ ATOM 7 N LYS A 2 3.950 3.214 1.818 1.00 0.00 N
11
+ ATOM 8 CA LYS A 2 4.235 3.130 0.418 1.00 0.00 C
12
+ ATOM 9 C LYS A 2 5.150 1.932 0.084 1.00 0.00 C
13
+ ATOM 10 O LYS A 2 6.082 1.580 0.823 1.00 0.00 O
14
+ ATOM 11 CB LYS A 2 4.702 4.542 -0.149 1.00 0.00 C
15
+ ATOM 12 CG LYS A 2 4.553 4.501 -1.710 1.00 0.00 C
16
+ ATOM 13 CD LYS A 2 5.071 5.832 -2.309 1.00 0.00 C
17
+ ATOM 14 CE LYS A 2 4.829 5.924 -3.818 1.00 0.00 C
18
+ ATOM 15 NZ LYS A 2 5.259 7.216 -4.469 1.00 0.00 N
19
+ ATOM 16 N VAL A 3 4.875 1.357 -1.112 1.00 0.00 N
20
+ ATOM 17 CA VAL A 3 5.655 0.229 -1.733 1.00 0.00 C
21
+ ATOM 18 C VAL A 3 6.785 0.766 -2.588 1.00 0.00 C
22
+ ATOM 19 O VAL A 3 6.585 1.747 -3.312 1.00 0.00 O
23
+ ATOM 20 CB VAL A 3 4.743 -0.578 -2.808 1.00 0.00 C
24
+ ATOM 21 CG1 VAL A 3 5.533 -1.698 -3.521 1.00 0.00 C
25
+ ATOM 22 CG2 VAL A 3 3.717 -1.383 -2.071 1.00 0.00 C
26
+ ATOM 23 N HIS A 4 8.012 0.239 -2.603 1.00 0.00 N
27
+ ATOM 24 CA HIS A 4 9.191 0.628 -3.339 1.00 0.00 C
28
+ ATOM 25 C HIS A 4 9.900 -0.594 -3.908 1.00 0.00 C
29
+ ATOM 26 O HIS A 4 9.970 -1.595 -3.146 1.00 0.00 O
30
+ ATOM 27 CB HIS A 4 10.087 1.620 -2.433 1.00 0.00 C
31
+ ATOM 28 CG HIS A 4 9.441 2.959 -2.054 1.00 0.00 C
32
+ ATOM 29 CD2 HIS A 4 8.721 3.125 -0.870 1.00 0.00 C
33
+ ATOM 30 ND1 HIS A 4 9.481 4.099 -2.758 1.00 0.00 N
34
+ ATOM 31 CE1 HIS A 4 8.955 5.011 -2.028 1.00 0.00 C
35
+ ATOM 32 NE2 HIS A 4 8.404 4.491 -0.873 1.00 0.00 N
36
+ ATOM 33 OXT HIS A 4 10.339 -0.473 -5.048 1.00 0.00 O
37
+ TER 34 HIS A 4
38
+ ENDMDL
39
+ END
4AA_sims_implicit/CMIF/CMIF.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CMIF/CMIF.pdb ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 0.934 6.754 0.419 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 1.162 5.385 0.855 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 2.504 4.835 0.295 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 3.114 5.392 -0.630 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 -0.118 4.498 0.630 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 -0.309 3.407 2.103 1.00 0.00 S
10
+ ATOM 7 N MET A 2 3.080 3.832 0.969 1.00 0.00 N
11
+ ATOM 8 CA MET A 2 4.408 3.221 0.573 1.00 0.00 C
12
+ ATOM 9 C MET A 2 4.197 2.107 -0.429 1.00 0.00 C
13
+ ATOM 10 O MET A 2 3.426 1.222 -0.207 1.00 0.00 O
14
+ ATOM 11 CB MET A 2 5.094 2.663 1.802 1.00 0.00 C
15
+ ATOM 12 CG MET A 2 5.551 3.742 2.740 1.00 0.00 C
16
+ ATOM 13 SD MET A 2 6.554 3.312 4.224 1.00 0.00 S
17
+ ATOM 14 CE MET A 2 8.209 2.778 3.502 1.00 0.00 C
18
+ ATOM 15 N ILE A 3 5.024 2.159 -1.444 1.00 0.00 N
19
+ ATOM 16 CA ILE A 3 4.958 1.257 -2.663 1.00 0.00 C
20
+ ATOM 17 C ILE A 3 6.281 0.768 -3.246 1.00 0.00 C
21
+ ATOM 18 O ILE A 3 7.140 1.504 -3.639 1.00 0.00 O
22
+ ATOM 19 CB ILE A 3 4.199 2.104 -3.767 1.00 0.00 C
23
+ ATOM 20 CG1 ILE A 3 2.905 2.619 -3.128 1.00 0.00 C
24
+ ATOM 21 CG2 ILE A 3 3.957 1.244 -4.997 1.00 0.00 C
25
+ ATOM 22 CD1 ILE A 3 2.055 3.427 -4.171 1.00 0.00 C
26
+ ATOM 23 N PHE A 4 6.444 -0.602 -3.311 1.00 0.00 N
27
+ ATOM 24 CA PHE A 4 7.744 -1.168 -3.878 1.00 0.00 C
28
+ ATOM 25 C PHE A 4 7.496 -2.455 -4.648 1.00 0.00 C
29
+ ATOM 26 O PHE A 4 6.520 -3.145 -4.298 1.00 0.00 O
30
+ ATOM 27 CB PHE A 4 8.793 -1.381 -2.783 1.00 0.00 C
31
+ ATOM 28 CG PHE A 4 9.200 -0.148 -2.072 1.00 0.00 C
32
+ ATOM 29 CD1 PHE A 4 9.022 -0.087 -0.678 1.00 0.00 C
33
+ ATOM 30 CD2 PHE A 4 9.958 0.877 -2.696 1.00 0.00 C
34
+ ATOM 31 CE1 PHE A 4 9.457 1.007 0.105 1.00 0.00 C
35
+ ATOM 32 CE2 PHE A 4 10.265 2.030 -1.947 1.00 0.00 C
36
+ ATOM 33 CZ PHE A 4 10.049 2.063 -0.564 1.00 0.00 C
37
+ ATOM 34 OXT PHE A 4 8.321 -2.830 -5.508 1.00 0.00 O
38
+ TER 35 PHE A 4
39
+ ENDMDL
40
+ END
4AA_sims_implicit/CMIN/CMIN.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CMIN/CMIN.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 -1.807 2.974 0.294 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 -0.647 2.132 0.008 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 0.661 2.989 -0.181 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 0.559 4.218 -0.487 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 -0.984 1.136 -1.264 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 0.372 1.048 -2.401 1.00 0.00 S
10
+ ATOM 7 N MET A 2 1.822 2.299 0.024 1.00 0.00 N
11
+ ATOM 8 CA MET A 2 3.050 2.878 -0.295 1.00 0.00 C
12
+ ATOM 9 C MET A 2 4.075 1.777 -0.648 1.00 0.00 C
13
+ ATOM 10 O MET A 2 4.742 1.177 0.178 1.00 0.00 O
14
+ ATOM 11 CB MET A 2 3.556 3.861 0.820 1.00 0.00 C
15
+ ATOM 12 CG MET A 2 4.835 4.669 0.570 1.00 0.00 C
16
+ ATOM 13 SD MET A 2 5.125 5.826 1.941 1.00 0.00 S
17
+ ATOM 14 CE MET A 2 5.411 4.545 3.251 1.00 0.00 C
18
+ ATOM 15 N ILE A 3 4.292 1.485 -1.953 1.00 0.00 N
19
+ ATOM 16 CA ILE A 3 5.428 0.710 -2.329 1.00 0.00 C
20
+ ATOM 17 C ILE A 3 6.658 1.605 -2.080 1.00 0.00 C
21
+ ATOM 18 O ILE A 3 6.651 2.771 -2.590 1.00 0.00 O
22
+ ATOM 19 CB ILE A 3 5.166 0.018 -3.699 1.00 0.00 C
23
+ ATOM 20 CG1 ILE A 3 3.789 -0.669 -3.901 1.00 0.00 C
24
+ ATOM 21 CG2 ILE A 3 6.378 -0.965 -4.072 1.00 0.00 C
25
+ ATOM 22 CD1 ILE A 3 2.795 -0.035 -4.874 1.00 0.00 C
26
+ ATOM 23 N ASN A 4 7.664 1.062 -1.438 1.00 0.00 N
27
+ ATOM 24 CA ASN A 4 9.012 1.600 -1.228 1.00 0.00 C
28
+ ATOM 25 C ASN A 4 10.078 0.561 -1.207 1.00 0.00 C
29
+ ATOM 26 O ASN A 4 11.031 0.797 -1.921 1.00 0.00 O
30
+ ATOM 27 CB ASN A 4 9.045 2.279 0.232 1.00 0.00 C
31
+ ATOM 28 CG ASN A 4 10.398 2.965 0.528 1.00 0.00 C
32
+ ATOM 29 ND2 ASN A 4 10.979 2.533 1.616 1.00 0.00 N
33
+ ATOM 30 OD1 ASN A 4 10.975 3.845 -0.146 1.00 0.00 O
34
+ ATOM 31 OXT ASN A 4 9.882 -0.591 -0.808 1.00 0.00 O
35
+ TER 32 ASN A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/CNMV/CNMV.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CNMV/CNMV.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 5.997 -2.106 -3.225 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 6.559 -0.735 -3.154 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 6.155 0.012 -1.856 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 5.082 -0.347 -1.244 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 6.158 0.176 -4.329 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 7.075 1.728 -4.390 1.00 0.00 S
10
+ ATOM 7 N ASN A 2 6.992 0.913 -1.307 1.00 0.00 N
11
+ ATOM 8 CA ASN A 2 6.651 1.633 -0.066 1.00 0.00 C
12
+ ATOM 9 C ASN A 2 5.576 2.649 -0.303 1.00 0.00 C
13
+ ATOM 10 O ASN A 2 5.905 3.817 -0.621 1.00 0.00 O
14
+ ATOM 11 CB ASN A 2 7.887 2.278 0.500 1.00 0.00 C
15
+ ATOM 12 CG ASN A 2 8.972 1.321 0.996 1.00 0.00 C
16
+ ATOM 13 ND2 ASN A 2 8.601 0.285 1.731 1.00 0.00 N
17
+ ATOM 14 OD1 ASN A 2 10.132 1.501 0.642 1.00 0.00 O
18
+ ATOM 15 N MET A 3 4.275 2.301 -0.226 1.00 0.00 N
19
+ ATOM 16 CA MET A 3 3.043 3.115 -0.451 1.00 0.00 C
20
+ ATOM 17 C MET A 3 2.474 3.690 0.842 1.00 0.00 C
21
+ ATOM 18 O MET A 3 1.390 3.373 1.321 1.00 0.00 O
22
+ ATOM 19 CB MET A 3 2.103 2.280 -1.239 1.00 0.00 C
23
+ ATOM 20 CG MET A 3 2.522 2.225 -2.743 1.00 0.00 C
24
+ ATOM 21 SD MET A 3 1.201 1.790 -3.903 1.00 0.00 S
25
+ ATOM 22 CE MET A 3 0.373 0.367 -3.086 1.00 0.00 C
26
+ ATOM 23 N VAL A 4 3.365 4.479 1.533 1.00 0.00 N
27
+ ATOM 24 CA VAL A 4 3.078 5.414 2.632 1.00 0.00 C
28
+ ATOM 25 C VAL A 4 3.284 6.872 2.178 1.00 0.00 C
29
+ ATOM 26 O VAL A 4 4.456 7.210 1.956 1.00 0.00 O
30
+ ATOM 27 CB VAL A 4 3.871 5.097 3.904 1.00 0.00 C
31
+ ATOM 28 CG1 VAL A 4 3.718 6.119 5.006 1.00 0.00 C
32
+ ATOM 29 CG2 VAL A 4 3.608 3.638 4.479 1.00 0.00 C
33
+ ATOM 30 OXT VAL A 4 2.271 7.627 1.925 1.00 0.00 O
34
+ TER 31 VAL A 4
35
+ ENDMDL
36
+ END
4AA_sims_implicit/CNNV/CNNV.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CNNV/CNNV.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-28
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 4.249 3.203 5.253 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 4.279 4.001 4.035 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 4.996 3.177 2.894 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 6.277 3.234 2.885 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 4.703 5.494 4.259 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 3.803 6.430 3.047 1.00 0.00 S
10
+ ATOM 7 N ASN A 2 4.330 2.452 2.018 1.00 0.00 N
11
+ ATOM 8 CA ASN A 2 4.955 1.549 0.931 1.00 0.00 C
12
+ ATOM 9 C ASN A 2 5.157 2.293 -0.401 1.00 0.00 C
13
+ ATOM 10 O ASN A 2 4.527 3.363 -0.627 1.00 0.00 O
14
+ ATOM 11 CB ASN A 2 4.024 0.308 0.783 1.00 0.00 C
15
+ ATOM 12 CG ASN A 2 3.922 -0.619 1.947 1.00 0.00 C
16
+ ATOM 13 ND2 ASN A 2 3.002 -1.576 1.880 1.00 0.00 N
17
+ ATOM 14 OD1 ASN A 2 4.586 -0.368 2.957 1.00 0.00 O
18
+ ATOM 15 N ASN A 3 6.181 1.760 -1.196 1.00 0.00 N
19
+ ATOM 16 CA ASN A 3 6.694 2.451 -2.402 1.00 0.00 C
20
+ ATOM 17 C ASN A 3 5.638 2.654 -3.507 1.00 0.00 C
21
+ ATOM 18 O ASN A 3 5.877 3.366 -4.493 1.00 0.00 O
22
+ ATOM 19 CB ASN A 3 7.952 1.680 -2.924 1.00 0.00 C
23
+ ATOM 20 CG ASN A 3 9.007 1.456 -1.827 1.00 0.00 C
24
+ ATOM 21 ND2 ASN A 3 9.122 0.243 -1.383 1.00 0.00 N
25
+ ATOM 22 OD1 ASN A 3 9.714 2.320 -1.420 1.00 0.00 O
26
+ ATOM 23 N VAL A 4 4.492 1.968 -3.379 1.00 0.00 N
27
+ ATOM 24 CA VAL A 4 3.327 2.113 -4.304 1.00 0.00 C
28
+ ATOM 25 C VAL A 4 2.133 2.616 -3.532 1.00 0.00 C
29
+ ATOM 26 O VAL A 4 1.795 1.998 -2.518 1.00 0.00 O
30
+ ATOM 27 CB VAL A 4 2.941 0.911 -5.278 1.00 0.00 C
31
+ ATOM 28 CG1 VAL A 4 1.763 1.160 -6.253 1.00 0.00 C
32
+ ATOM 29 CG2 VAL A 4 4.193 0.453 -6.111 1.00 0.00 C
33
+ ATOM 30 OXT VAL A 4 1.743 3.709 -3.952 1.00 0.00 O
34
+ TER 31 VAL A 4
35
+ ENDMDL
36
+ END
4AA_sims_implicit/CNRV/CNRV.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CNRV/CNRV.pdb ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 7.338 1.158 -6.085 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 7.747 0.821 -4.702 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 6.577 0.841 -3.747 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 5.583 1.618 -3.951 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 8.963 1.651 -4.131 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 9.656 1.057 -2.494 1.00 0.00 S
10
+ ATOM 7 N ASN A 2 6.569 0.123 -2.636 1.00 0.00 N
11
+ ATOM 8 CA ASN A 2 5.545 0.364 -1.585 1.00 0.00 C
12
+ ATOM 9 C ASN A 2 5.748 1.615 -0.783 1.00 0.00 C
13
+ ATOM 10 O ASN A 2 6.841 1.925 -0.230 1.00 0.00 O
14
+ ATOM 11 CB ASN A 2 5.531 -0.834 -0.595 1.00 0.00 C
15
+ ATOM 12 CG ASN A 2 4.993 -2.088 -1.208 1.00 0.00 C
16
+ ATOM 13 ND2 ASN A 2 5.062 -3.223 -0.562 1.00 0.00 N
17
+ ATOM 14 OD1 ASN A 2 4.406 -2.124 -2.287 1.00 0.00 O
18
+ ATOM 15 N ARG A 3 4.677 2.299 -0.412 1.00 0.00 N
19
+ ATOM 16 CA ARG A 3 4.529 3.518 0.429 1.00 0.00 C
20
+ ATOM 17 C ARG A 3 3.308 3.530 1.276 1.00 0.00 C
21
+ ATOM 18 O ARG A 3 2.248 2.960 0.950 1.00 0.00 O
22
+ ATOM 19 CB ARG A 3 4.538 4.668 -0.572 1.00 0.00 C
23
+ ATOM 20 CG ARG A 3 4.783 6.052 0.138 1.00 0.00 C
24
+ ATOM 21 CD ARG A 3 5.280 7.071 -0.909 1.00 0.00 C
25
+ ATOM 22 NE ARG A 3 5.365 8.366 -0.343 1.00 0.00 N
26
+ ATOM 23 CZ ARG A 3 4.389 9.209 -0.256 1.00 0.00 C
27
+ ATOM 24 NH1 ARG A 3 3.098 8.965 -0.320 1.00 0.00 N
28
+ ATOM 25 NH2 ARG A 3 4.738 10.443 -0.150 1.00 0.00 N
29
+ ATOM 26 N VAL A 4 3.513 4.129 2.491 1.00 0.00 N
30
+ ATOM 27 CA VAL A 4 2.580 4.338 3.550 1.00 0.00 C
31
+ ATOM 28 C VAL A 4 2.582 5.841 3.996 1.00 0.00 C
32
+ ATOM 29 O VAL A 4 3.545 6.547 3.643 1.00 0.00 O
33
+ ATOM 30 CB VAL A 4 2.841 3.387 4.725 1.00 0.00 C
34
+ ATOM 31 CG1 VAL A 4 1.650 3.532 5.709 1.00 0.00 C
35
+ ATOM 32 CG2 VAL A 4 3.019 1.875 4.346 1.00 0.00 C
36
+ ATOM 33 OXT VAL A 4 1.577 6.439 4.310 1.00 0.00 O
37
+ TER 34 VAL A 4
38
+ ENDMDL
39
+ END
4AA_sims_implicit/CRNA/CRNA.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CRNA/CRNA.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 1.166 0.536 3.689 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 2.640 0.590 3.417 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 2.875 1.380 2.137 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 1.939 1.635 1.307 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 3.150 -0.840 3.183 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 4.942 -0.820 3.529 1.00 0.00 S
10
+ ATOM 7 N ARG A 2 4.091 1.725 1.941 1.00 0.00 N
11
+ ATOM 8 CA ARG A 2 4.603 2.525 0.787 1.00 0.00 C
12
+ ATOM 9 C ARG A 2 4.162 1.977 -0.507 1.00 0.00 C
13
+ ATOM 10 O ARG A 2 4.414 0.787 -0.735 1.00 0.00 O
14
+ ATOM 11 CB ARG A 2 6.148 2.747 0.995 1.00 0.00 C
15
+ ATOM 12 CG ARG A 2 7.058 3.185 -0.237 1.00 0.00 C
16
+ ATOM 13 CD ARG A 2 8.489 3.113 0.104 1.00 0.00 C
17
+ ATOM 14 NE ARG A 2 9.273 3.401 -1.064 1.00 0.00 N
18
+ ATOM 15 CZ ARG A 2 10.298 2.706 -1.517 1.00 0.00 C
19
+ ATOM 16 NH1 ARG A 2 10.770 1.578 -1.044 1.00 0.00 N
20
+ ATOM 17 NH2 ARG A 2 10.921 3.198 -2.576 1.00 0.00 N
21
+ ATOM 18 N ASN A 3 3.603 2.766 -1.422 1.00 0.00 N
22
+ ATOM 19 CA ASN A 3 3.118 2.258 -2.739 1.00 0.00 C
23
+ ATOM 20 C ASN A 3 4.305 1.896 -3.674 1.00 0.00 C
24
+ ATOM 21 O ASN A 3 4.218 0.912 -4.470 1.00 0.00 O
25
+ ATOM 22 CB ASN A 3 2.117 3.350 -3.268 1.00 0.00 C
26
+ ATOM 23 CG ASN A 3 0.876 3.336 -2.521 1.00 0.00 C
27
+ ATOM 24 ND2 ASN A 3 -0.032 4.203 -2.905 1.00 0.00 N
28
+ ATOM 25 OD1 ASN A 3 0.668 2.547 -1.604 1.00 0.00 O
29
+ ATOM 26 N ALA A 4 5.290 2.820 -3.888 1.00 0.00 N
30
+ ATOM 27 CA ALA A 4 6.440 2.694 -4.868 1.00 0.00 C
31
+ ATOM 28 C ALA A 4 7.151 1.399 -4.857 1.00 0.00 C
32
+ ATOM 29 O ALA A 4 7.838 1.076 -3.837 1.00 0.00 O
33
+ ATOM 30 CB ALA A 4 7.421 3.867 -4.663 1.00 0.00 C
34
+ ATOM 31 OXT ALA A 4 6.859 0.558 -5.735 1.00 0.00 O
35
+ TER 32 ALA A 4
36
+ ENDMDL
37
+ END
4AA_sims_implicit/CYAI/CYAI.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/CYAI/CYAI.pdb ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-26
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N CYS A 1 2.082 -3.640 2.086 1.00 0.00 N
5
+ ATOM 2 CA CYS A 1 2.406 -2.961 0.860 1.00 0.00 C
6
+ ATOM 3 C CYS A 1 3.250 -1.639 1.019 1.00 0.00 C
7
+ ATOM 4 O CYS A 1 3.343 -1.083 2.143 1.00 0.00 O
8
+ ATOM 5 CB CYS A 1 1.157 -2.859 -0.069 1.00 0.00 C
9
+ ATOM 6 SG CYS A 1 1.579 -2.299 -1.779 1.00 0.00 S
10
+ ATOM 7 N TYR A 2 3.978 -1.319 -0.016 1.00 0.00 N
11
+ ATOM 8 CA TYR A 2 4.890 -0.152 -0.142 1.00 0.00 C
12
+ ATOM 9 C TYR A 2 4.212 1.161 -0.616 1.00 0.00 C
13
+ ATOM 10 O TYR A 2 3.089 1.113 -1.046 1.00 0.00 O
14
+ ATOM 11 CB TYR A 2 6.059 -0.542 -1.114 1.00 0.00 C
15
+ ATOM 12 CG TYR A 2 6.834 -1.657 -0.603 1.00 0.00 C
16
+ ATOM 13 CD1 TYR A 2 7.648 -1.555 0.519 1.00 0.00 C
17
+ ATOM 14 CD2 TYR A 2 6.599 -2.892 -1.267 1.00 0.00 C
18
+ ATOM 15 CE1 TYR A 2 8.267 -2.740 0.911 1.00 0.00 C
19
+ ATOM 16 CE2 TYR A 2 7.147 -4.087 -0.786 1.00 0.00 C
20
+ ATOM 17 CZ TYR A 2 8.016 -3.991 0.268 1.00 0.00 C
21
+ ATOM 18 OH TYR A 2 8.628 -5.168 0.734 1.00 0.00 O
22
+ ATOM 19 N ALA A 3 4.953 2.272 -0.543 1.00 0.00 N
23
+ ATOM 20 CA ALA A 3 4.528 3.742 -0.567 1.00 0.00 C
24
+ ATOM 21 C ALA A 3 5.564 4.670 -1.275 1.00 0.00 C
25
+ ATOM 22 O ALA A 3 6.726 4.350 -1.532 1.00 0.00 O
26
+ ATOM 23 CB ALA A 3 4.352 4.117 0.927 1.00 0.00 C
27
+ ATOM 24 N ILE A 4 5.165 5.917 -1.615 1.00 0.00 N
28
+ ATOM 25 CA ILE A 4 5.743 6.745 -2.639 1.00 0.00 C
29
+ ATOM 26 C ILE A 4 6.147 8.047 -1.919 1.00 0.00 C
30
+ ATOM 27 O ILE A 4 5.313 8.928 -1.665 1.00 0.00 O
31
+ ATOM 28 CB ILE A 4 4.663 6.921 -3.802 1.00 0.00 C
32
+ ATOM 29 CG1 ILE A 4 4.194 5.527 -4.359 1.00 0.00 C
33
+ ATOM 30 CG2 ILE A 4 5.203 7.819 -4.933 1.00 0.00 C
34
+ ATOM 31 CD1 ILE A 4 3.168 5.741 -5.498 1.00 0.00 C
35
+ ATOM 32 OXT ILE A 4 7.365 8.208 -1.579 1.00 0.00 O
36
+ TER 33 ILE A 4
37
+ ENDMDL
38
+ END
4AA_sims_implicit/DCMT/DCMT.out ADDED
The diff for this file is too large to render. See raw diff
 
4AA_sims_implicit/DCMT/DCMT.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.9.9, 2024-04-27
2
+ CRYST1 20.000 20.000 20.000 90.00 90.00 90.00 P 1 1
3
+ MODEL 0
4
+ ATOM 1 N ASP A 1 5.211 8.306 -2.657 1.00 0.00 N
5
+ ATOM 2 CA ASP A 1 5.003 7.941 -1.213 1.00 0.00 C
6
+ ATOM 3 C ASP A 1 5.482 6.522 -1.027 1.00 0.00 C
7
+ ATOM 4 O ASP A 1 5.876 5.921 -2.045 1.00 0.00 O
8
+ ATOM 5 CB ASP A 1 3.492 7.983 -0.854 1.00 0.00 C
9
+ ATOM 6 CG ASP A 1 3.185 8.043 0.662 1.00 0.00 C
10
+ ATOM 7 OD1 ASP A 1 4.172 8.117 1.467 1.00 0.00 O
11
+ ATOM 8 OD2 ASP A 1 2.002 8.107 1.052 1.00 0.00 O
12
+ ATOM 9 N CYS A 2 5.615 6.009 0.261 1.00 0.00 N
13
+ ATOM 10 CA CYS A 2 6.077 4.661 0.490 1.00 0.00 C
14
+ ATOM 11 C CYS A 2 5.145 3.617 -0.157 1.00 0.00 C
15
+ ATOM 12 O CYS A 2 3.897 3.738 -0.044 1.00 0.00 O
16
+ ATOM 13 CB CYS A 2 6.114 4.490 2.029 1.00 0.00 C
17
+ ATOM 14 SG CYS A 2 7.042 3.028 2.498 1.00 0.00 S
18
+ ATOM 15 N MET A 3 5.741 2.531 -0.715 1.00 0.00 N
19
+ ATOM 16 CA MET A 3 5.165 1.236 -1.091 1.00 0.00 C
20
+ ATOM 17 C MET A 3 4.755 0.436 0.159 1.00 0.00 C
21
+ ATOM 18 O MET A 3 5.483 0.416 1.158 1.00 0.00 O
22
+ ATOM 19 CB MET A 3 6.026 0.373 -2.087 1.00 0.00 C
23
+ ATOM 20 CG MET A 3 5.929 1.048 -3.450 1.00 0.00 C
24
+ ATOM 21 SD MET A 3 7.079 0.319 -4.564 1.00 0.00 S
25
+ ATOM 22 CE MET A 3 8.561 1.300 -4.065 1.00 0.00 C
26
+ ATOM 23 N THR A 4 3.668 -0.306 -0.065 1.00 0.00 N
27
+ ATOM 24 CA THR A 4 3.152 -1.488 0.729 1.00 0.00 C
28
+ ATOM 25 C THR A 4 4.191 -2.587 0.951 1.00 0.00 C
29
+ ATOM 26 O THR A 4 4.447 -3.365 0.011 1.00 0.00 O
30
+ ATOM 27 CB THR A 4 1.972 -1.999 -0.062 1.00 0.00 C
31
+ ATOM 28 CG2 THR A 4 1.333 -3.203 0.619 1.00 0.00 C
32
+ ATOM 29 OG1 THR A 4 0.911 -1.024 -0.205 1.00 0.00 O
33
+ ATOM 30 OXT THR A 4 4.795 -2.596 2.033 1.00 0.00 O
34
+ TER 31 THR A 4
35
+ ENDMDL
36
+ END