Commit 0c62eb4c authored by Studer Gabriel's avatar Studer Gabriel
Browse files

add ProModII models

parent cbcd6f6d
......@@ -15,7 +15,7 @@ def renumber_chains(seqres, ent, offset):
"""
edx = ent.EditXCS()
chn = ent.chains[0]
rcaln = seq.alg.AlignToSEQRES(chn, seqres[offset[chn.name] :])
rcaln = seq.alg.AlignToSEQRES(chn, seqres[offset[chn.name] :], validate=False)
aligned_sequence = str(rcaln.FindSequence("atoms"))
start = -1
for i, aligned_aa in enumerate(aligned_sequence):
......@@ -190,20 +190,24 @@ if __name__ == "__main__":
modelling_time = 0.0
for t in sorted(targets):
#print("TARGET", t)
print("TARGET", t)
tpl_path = os.path.join(in_dir, t + "_tpl.pdb")
aln_path = os.path.join(in_dir, t + "_aln.fasta")
out_path = os.path.join(out_dir, t + ".pdb")
if os.path.exists(tpl_path) and os.path.exists(aln_path):
aln = io.LoadAlignment(aln_path)
template = io.LoadPDB(tpl_path).CreateFullView()
aln.AttachView(1, template)
rawmodel = promod3.modelling.BuildRawModel(aln)
modelling_time += execute_promod(
out_path,
scratch_dir,
aln.GetSequence(0).GetGaplessString(),
rawmodel.model,
)
try:
modelling_time += execute_promod(
out_path,
scratch_dir,
aln.GetSequence(0).GetGaplessString(),
rawmodel.model,
)
except Exception as e:
print("FAIL: " + str(e))
print("full modelling time: ", modelling_time)
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ATOM 1 N LEU A 86 -0.227 5.245 0.812 1.00 50.00 N
ATOM 2 CA LEU A 86 -0.770 4.673 2.063 1.00 50.00 C
ATOM 3 C LEU A 86 0.346 4.622 3.121 1.00 50.00 C
ATOM 4 O LEU A 86 1.416 4.051 2.900 1.00 50.00 O
ATOM 5 CB LEU A 86 -1.339 3.278 1.748 1.00 50.00 C
ATOM 6 CG LEU A 86 -2.132 2.609 2.883 1.00 50.00 C
ATOM 7 CD1 LEU A 86 -3.040 1.519 2.318 1.00 50.00 C
ATOM 8 CD2 LEU A 86 -1.215 1.897 3.868 1.00 50.00 C
ATOM 9 N ASP A 87 0.099 5.304 4.240 1.00 50.00 N
ATOM 10 CA ASP A 87 1.040 5.364 5.376 1.00 50.00 C
ATOM 11 C ASP A 87 1.102 4.019 6.142 1.00 50.00 C
ATOM 12 O ASP A 87 1.064 4.014 7.365 1.00 50.00 O
ATOM 13 CB ASP A 87 0.672 6.521 6.317 1.00 50.00 C
ATOM 14 CG ASP A 87 -0.710 6.398 7.004 1.00 50.00 C
ATOM 15 OD1 ASP A 87 -1.223 5.279 7.141 1.00 50.00 O
ATOM 16 OD2 ASP A 87 -1.281 7.485 7.245 1.00 50.00 O
ATOM 17 N LEU A 88 1.460 2.961 5.426 1.00 50.00 N
ATOM 18 CA LEU A 88 1.387 1.570 5.922 1.00 50.00 C
ATOM 19 C LEU A 88 1.948 1.440 7.351 1.00 50.00 C
ATOM 20 O LEU A 88 1.254 1.037 8.267 1.00 50.00 O
ATOM 21 CB LEU A 88 2.089 0.651 4.914 1.00 50.00 C
ATOM 22 CG LEU A 88 1.943 -0.841 5.236 1.00 50.00 C
ATOM 23 CD1 LEU A 88 2.115 -1.648 3.952 1.00 50.00 C
ATOM 24 CD2 LEU A 88 3.008 -1.316 6.231 1.00 50.00 C
ATOM 25 N LEU A 89 3.213 1.828 7.453 1.00 50.00 N
ATOM 26 CA LEU A 89 3.889 2.037 8.752 1.00 50.00 C
ATOM 27 C LEU A 89 4.504 3.441 8.715 1.00 50.00 C
ATOM 28 O LEU A 89 5.669 3.658 9.037 1.00 50.00 O
ATOM 29 CB LEU A 89 4.919 0.912 8.949 1.00 50.00 C
ATOM 30 CG LEU A 89 5.483 0.802 10.377 1.00 50.00 C
ATOM 31 CD1 LEU A 89 5.809 -0.660 10.664 1.00 50.00 C
ATOM 32 CD2 LEU A 89 6.802 1.555 10.574 1.00 50.00 C
ATOM 33 N THR A 90 3.758 4.388 8.138 1.00 50.00 N
ATOM 34 CA THR A 90 4.228 5.741 7.831 1.00 50.00 C
ATOM 35 C THR A 90 5.147 5.625 6.610 1.00 50.00 C
ATOM 36 O THR A 90 6.269 5.113 6.671 1.00 50.00 O
ATOM 37 CB THR A 90 4.988 6.387 9.023 1.00 50.00 C
ATOM 38 OG1 THR A 90 4.296 6.127 10.242 1.00 50.00 O
ATOM 39 CG2 THR A 90 5.077 7.898 8.880 1.00 50.00 C
ATOM 40 N TYR A 91 4.619 6.074 5.472 1.00 50.00 N
ATOM 41 CA TYR A 91 5.275 5.941 4.154 1.00 50.00 C
ATOM 42 C TYR A 91 6.750 6.400 4.146 1.00 50.00 C
ATOM 43 O TYR A 91 7.585 5.743 3.538 1.00 50.00 O
ATOM 44 CB TYR A 91 4.482 6.699 3.085 1.00 50.00 C
ATOM 45 CG TYR A 91 5.182 6.657 1.719 1.00 50.00 C
ATOM 46 CD1 TYR A 91 5.194 5.480 0.986 1.00 50.00 C
ATOM 47 CD2 TYR A 91 5.901 7.761 1.277 1.00 50.00 C
ATOM 48 CE1 TYR A 91 5.930 5.400 -0.187 1.00 50.00 C
ATOM 49 CE2 TYR A 91 6.638 7.688 0.102 1.00 50.00 C
ATOM 50 CZ TYR A 91 6.653 6.503 -0.628 1.00 50.00 C
ATOM 51 OH TYR A 91 7.362 6.423 -1.776 1.00 50.00 O
ATOM 52 N THR A 92 7.035 7.433 4.930 1.00 50.00 N
ATOM 53 CA THR A 92 8.410 7.956 5.119 1.00 50.00 C
ATOM 54 C THR A 92 9.413 6.852 5.518 1.00 50.00 C
ATOM 55 O THR A 92 10.438 6.705 4.871 1.00 50.00 O
ATOM 56 CB THR A 92 8.448 9.106 6.136 1.00 50.00 C
ATOM 57 OG1 THR A 92 9.761 9.653 6.161 1.00 50.00 O
ATOM 58 CG2 THR A 92 8.082 8.713 7.571 1.00 50.00 C
ATOM 59 N ASP A 93 8.967 5.956 6.401 1.00 50.00 N
ATOM 60 CA ASP A 93 9.760 4.820 6.892 1.00 50.00 C
ATOM 61 C ASP A 93 10.034 3.795 5.782 1.00 50.00 C
ATOM 62 O ASP A 93 11.179 3.412 5.568 1.00 50.00 O
ATOM 63 CB ASP A 93 9.064 4.124 8.067 1.00 50.00 C
ATOM 64 CG ASP A 93 8.970 5.036 9.294 1.00 50.00 C
ATOM 65 OD1 ASP A 93 10.037 5.510 9.738 1.00 50.00 O
ATOM 66 OD2 ASP A 93 7.827 5.343 9.686 1.00 50.00 O
ATOM 67 N LEU A 94 8.999 3.491 5.000 1.00 50.00 N
ATOM 68 CA LEU A 94 9.130 2.597 3.838 1.00 50.00 C
ATOM 69 C LEU A 94 10.083 3.214 2.794 1.00 50.00 C
ATOM 70 O LEU A 94 10.974 2.535 2.302 1.00 50.00 O
ATOM 71 CB LEU A 94 7.755 2.295 3.227 1.00 50.00 C
ATOM 72 CG LEU A 94 7.795 1.256 2.094 1.00 50.00 C
ATOM 73 CD1 LEU A 94 6.420 0.606 1.958 1.00 50.00 C
ATOM 74 CD2 LEU A 94 8.146 1.878 0.736 1.00 50.00 C
ATOM 75 N GLU A 95 9.904 4.505 2.527 1.00 50.00 N
ATOM 76 CA GLU A 95 10.763 5.249 1.598 1.00 50.00 C
ATOM 77 C GLU A 95 12.225 5.224 2.103 1.00 50.00 C
ATOM 78 O GLU A 95 13.127 5.018 1.308 1.00 50.00 O
ATOM 79 CB GLU A 95 10.224 6.675 1.426 1.00 50.00 C
ATOM 80 CG GLU A 95 11.042 7.559 0.472 1.00 50.00 C
ATOM 81 CD GLU A 95 12.416 7.988 1.017 1.00 50.00 C
ATOM 82 OE1 GLU A 95 12.509 8.194 2.263 1.00 50.00 O
ATOM 83 OE2 GLU A 95 13.337 8.105 0.204 1.00 50.00 O
ATOM 84 N SER A 96 12.410 5.429 3.402 1.00 50.00 N
ATOM 85 CA SER A 96 13.739 5.401 4.045 1.00 50.00 C
ATOM 86 C SER A 96 14.388 4.020 3.908 1.00 50.00 C
ATOM 87 O SER A 96 15.511 3.923 3.430 1.00 50.00 O
ATOM 88 CB SER A 96 13.670 5.748 5.532 1.00 50.00 C
ATOM 89 OG SER A 96 13.155 7.070 5.700 1.00 50.00 O
ATOM 90 N LEU A 97 13.582 2.981 4.134 1.00 50.00 N
ATOM 91 CA LEU A 97 13.988 1.583 3.967 1.00 50.00 C
ATOM 92 C LEU A 97 14.394 1.311 2.496 1.00 50.00 C
ATOM 93 O LEU A 97 15.411 0.705 2.229 1.00 50.00 O
ATOM 94 CB LEU A 97 12.871 0.636 4.425 1.00 50.00 C
ATOM 95 CG LEU A 97 13.222 -0.863 4.410 1.00 50.00 C
ATOM 96 CD1 LEU A 97 12.218 -1.623 5.276 1.00 50.00 C
ATOM 97 CD2 LEU A 97 13.162 -1.498 3.019 1.00 50.00 C
ATOM 98 N ARG A 98 13.542 1.729 1.584 1.00 50.00 N
ATOM 99 CA ARG A 98 13.821 1.589 0.146 1.00 50.00 C
ATOM 100 C ARG A 98 15.135 2.315 -0.232 1.00 50.00 C
ATOM 101 O ARG A 98 15.987 1.744 -0.893 1.00 50.00 O
ATOM 102 CB ARG A 98 12.642 2.150 -0.635 1.00 50.00 C
ATOM 103 CG ARG A 98 12.863 2.020 -2.144 1.00 50.00 C
ATOM 104 CD ARG A 98 11.702 2.619 -2.920 1.00 50.00 C
ATOM 105 NE ARG A 98 11.584 4.076 -2.666 1.00 50.00 N
ATOM 106 CZ ARG A 98 10.603 4.841 -3.111 1.00 50.00 C
ATOM 107 NH1 ARG A 98 9.605 4.342 -3.838 1.00 50.00 N
ATOM 108 NH2 ARG A 98 10.600 6.146 -2.860 1.00 50.00 N
ATOM 109 N ASN A 99 15.263 3.540 0.264 1.00 50.00 N
ATOM 110 CA ASN A 99 16.426 4.397 0.003 1.00 50.00 C
ATOM 111 C ASN A 99 17.730 3.762 0.537 1.00 50.00 C
ATOM 112 O ASN A 99 18.746 3.767 -0.143 1.00 50.00 O
ATOM 113 CB ASN A 99 16.205 5.778 0.621 1.00 50.00 C
ATOM 114 CG ASN A 99 17.349 6.744 0.295 1.00 50.00 C
ATOM 115 OD1 ASN A 99 18.014 6.685 -0.720 1.00 50.00 O
ATOM 116 ND2 ASN A 99 17.586 7.674 1.196 1.00 50.00 N
ATOM 117 N ARG A 100 17.660 3.213 1.742 1.00 50.00 N
ATOM 118 CA ARG A 100 18.802 2.494 2.337 1.00 50.00 C
ATOM 119 C ARG A 100 19.129 1.191 1.559 1.00 50.00 C
ATOM 120 O ARG A 100 20.328 0.905 1.430 1.00 50.00 O
ATOM 121 CB ARG A 100 18.590 2.237 3.835 1.00 50.00 C
ATOM 122 CG ARG A 100 17.479 1.225 4.119 1.00 50.00 C
ATOM 123 CD ARG A 100 17.196 1.007 5.594 1.00 50.00 C
ATOM 124 NE ARG A 100 16.074 0.072 5.779 1.00 50.00 N
ATOM 125 CZ ARG A 100 15.627 -0.360 6.956 1.00 50.00 C
ATOM 126 NH1 ARG A 100 16.222 0.060 8.091 1.00 50.00 N
ATOM 127 NH2 ARG A 100 14.636 -1.180 7.109 1.00 50.00 N
ATOM 128 OXT ARG A 100 18.162 0.520 1.119 1.00 99.99 O
TER 129 ARG A 100
END
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ATOM 1 N GLY A 30 -12.747 -7.065 12.319 1.00 50.00 N
ATOM 2 CA GLY A 30 -13.376 -8.371 12.018 1.00 50.00 C
ATOM 3 C GLY A 30 -13.895 -9.113 13.264 1.00 50.00 C
ATOM 4 O GLY A 30 -14.919 -9.795 13.214 1.00 50.00 O
ATOM 5 N LYS A 31 -13.195 -8.908 14.383 1.00 50.00 N
ATOM 6 CA LYS A 31 -13.571 -9.477 15.691 1.00 50.00 C
ATOM 7 C LYS A 31 -15.015 -9.084 16.037 1.00 50.00 C
ATOM 8 O LYS A 31 -15.426 -7.932 15.894 1.00 50.00 O
ATOM 9 CB LYS A 31 -12.598 -9.017 16.788 1.00 50.00 C
ATOM 10 CG LYS A 31 -12.595 -7.500 17.004 1.00 50.00 C
ATOM 11 CD LYS A 31 -11.643 -7.087 18.123 1.00 50.00 C
ATOM 12 CE LYS A 31 -11.716 -5.578 18.370 1.00 50.00 C
ATOM 13 NZ LYS A 31 -13.028 -5.174 18.900 1.00 50.00 N
ATOM 14 N GLU A 32 -15.769 -10.092 16.444 1.00 50.00 N
ATOM 15 CA GLU A 32 -17.219 -9.935 16.637 1.00 50.00 C
ATOM 16 C GLU A 32 -17.592 -9.964 18.120 1.00 50.00 C
ATOM 17 O GLU A 32 -16.875 -10.515 18.956 1.00 50.00 O
ATOM 18 CB GLU A 32 -17.980 -11.048 15.907 1.00 50.00 C
ATOM 19 CG GLU A 32 -17.638 -11.118 14.414 1.00 50.00 C
ATOM 20 CD GLU A 32 -17.156 -12.511 13.988 1.00 50.00 C
ATOM 21 OE1 GLU A 32 -16.602 -13.238 14.846 1.00 50.00 O
ATOM 22 OE2 GLU A 32 -17.367 -12.833 12.800 1.00 50.00 O
ATOM 23 N GLY A 33 -18.731 -9.320 18.386 1.00 50.00 N
ATOM 24 CA GLY A 33 -19.406 -9.397 19.691 1.00 50.00 C
ATOM 25 C GLY A 33 -20.533 -10.421 19.534 1.00 50.00 C
ATOM 26 O GLY A 33 -21.306 -10.362 18.578 1.00 50.00 O
ATOM 27 N LEU A 34 -20.560 -11.375 20.455 1.00 50.00 N
ATOM 28 CA LEU A 34 -21.491 -12.509 20.365 1.00 50.00 C
ATOM 29 C LEU A 34 -22.452 -12.541 21.554 1.00 50.00 C
ATOM 30 O LEU A 34 -22.038 -12.546 22.712 1.00 50.00 O
ATOM 31 CB LEU A 34 -20.687 -13.812 20.251 1.00 50.00 C
ATOM 32 CG LEU A 34 -21.554 -15.067 20.077 1.00 50.00 C
ATOM 33 CD1 LEU A 34 -22.417 -15.005 18.812 1.00 50.00 C
ATOM 34 CD2 LEU A 34 -20.652 -16.301 20.036 1.00 50.00 C
ATOM 35 N LEU A 35 -23.733 -12.546 21.206 1.00 50.00 N
ATOM 36 CA LEU A 35 -24.826 -12.633 22.183 1.00 50.00 C
ATOM 37 C LEU A 35 -25.689 -13.865 21.893 1.00 50.00 C
ATOM 38 O LEU A 35 -26.176 -14.046 20.778 1.00 50.00 O
ATOM 39 CB LEU A 35 -25.675 -11.355 22.120 1.00 50.00 C
ATOM 40 CG LEU A 35 -26.848 -11.365 23.111 1.00 50.00 C
ATOM 41 CD1 LEU A 35 -26.367 -11.353 24.566 1.00 50.00 C
ATOM 42 CD2 LEU A 35 -27.783 -10.189 22.831 1.00 50.00 C
ATOM 43 N MET A 36 -25.818 -14.701 22.915 1.00 50.00 N
ATOM 44 CA MET A 36 -26.681 -15.893 22.867 1.00 50.00 C
ATOM 45 C MET A 36 -27.577 -15.939 24.110 1.00 50.00 C
ATOM 46 O MET A 36 -27.099 -15.839 25.241 1.00 50.00 O
ATOM 47 CB MET A 36 -25.842 -17.174 22.737 1.00 50.00 C
ATOM 48 CG MET A 36 -24.906 -17.413 23.930 1.00 50.00 C
ATOM 49 SD MET A 36 -23.894 -18.927 23.805 1.00 50.00 S
ATOM 50 CE MET A 36 -22.781 -18.411 22.517 1.00 50.00 C
ATOM 51 N GLY A 37 -28.883 -15.987 23.851 1.00 50.00 N
ATOM 52 CA GLY A 37 -29.878 -16.047 24.933 1.00 50.00 C
ATOM 53 C GLY A 37 -30.863 -17.188 24.687 1.00 50.00 C
ATOM 54 O GLY A 37 -31.411 -17.315 23.594 1.00 50.00 O
ATOM 55 N TRP A 38 -31.071 -17.968 25.737 1.00 50.00 N
ATOM 56 CA TRP A 38 -32.102 -19.018 25.763 1.00 50.00 C
ATOM 57 C TRP A 38 -33.222 -18.533 26.684 1.00 50.00 C
ATOM 58 O TRP A 38 -32.980 -18.116 27.816 1.00 50.00 O
ATOM 59 CB TRP A 38 -31.520 -20.329 26.300 1.00 50.00 C
ATOM 60 CG TRP A 38 -30.562 -20.996 25.311 1.00 50.00 C
ATOM 61 CD1 TRP A 38 -29.278 -20.702 25.126 1.00 50.00 C
ATOM 62 CD2 TRP A 38 -30.871 -22.060 24.471 1.00 50.00 C
ATOM 63 NE1 TRP A 38 -28.759 -21.533 24.218 1.00 50.00 N
ATOM 64 CE2 TRP A 38 -29.698 -22.373 23.803 1.00 50.00 C
ATOM 65 CE3 TRP A 38 -32.031 -22.781 24.241 1.00 50.00 C
ATOM 66 CZ2 TRP A 38 -29.686 -23.429 22.892 1.00 50.00 C
ATOM 67 CZ3 TRP A 38 -32.022 -23.827 23.321 1.00 50.00 C
ATOM 68 CH2 TRP A 38 -30.847 -24.147 22.649 1.00 50.00 C
ATOM 69 N MET A 39 -34.423 -18.504 26.123 1.00 50.00 N
ATOM 70 CA MET A 39 -35.610 -17.994 26.832 1.00 50.00 C
ATOM 71 C MET A 39 -36.480 -19.139 27.366 1.00 50.00 C
ATOM 72 O MET A 39 -36.427 -20.269 26.888 1.00 50.00 O
ATOM 73 CB MET A 39 -36.426 -17.074 25.912 1.00 50.00 C
ATOM 74 CG MET A 39 -37.008 -17.804 24.695 1.00 50.00 C
ATOM 75 SD MET A 39 -38.014 -16.737 23.603 1.00 50.00 S
ATOM 76 CE MET A 39 -36.745 -15.670 22.955 1.00 50.00 C
ATOM 77 N ASP A 40 -37.299 -18.776 28.346 1.00 50.00 N
ATOM 78 CA ASP A 40 -38.283 -19.665 28.991 1.00 50.00 C
ATOM 79 C ASP A 40 -39.357 -18.784 29.625 1.00 50.00 C
ATOM 80 O ASP A 40 -39.159 -17.584 29.848 1.00 50.00 O
ATOM 81 CB ASP A 40 -37.567 -20.536 30.047 1.00 50.00 C
ATOM 82 CG ASP A 40 -38.398 -21.659 30.688 1.00 50.00 C
ATOM 83 OD1 ASP A 40 -39.553 -21.884 30.252 1.00 50.00 O
ATOM 84 OD2 ASP A 40 -37.840 -22.314 31.590 1.00 50.00 O
ATOM 85 N PHE A 41 -40.493 -19.411 29.902 1.00 50.00 N
ATOM 86 CA PHE A 41 -41.639 -18.752 30.558 1.00 50.00 C
ATOM 87 C PHE A 41 -41.690 -19.227 32.010 1.00 50.00 C
ATOM 88 O PHE A 41 -41.651 -20.422 32.293 1.00 50.00 O
ATOM 89 CB PHE A 41 -42.921 -19.111 29.801 1.00 50.00 C
ATOM 90 CG PHE A 41 -43.228 -20.613 29.756 1.00 50.00 C
ATOM 91 CD1 PHE A 41 -42.711 -21.416 28.744 1.00 50.00 C
ATOM 92 CD2 PHE A 41 -44.047 -21.168 30.733 1.00 50.00 C
ATOM 93 CE1 PHE A 41 -43.023 -22.770 28.709 1.00 50.00 C
ATOM 94 CE2 PHE A 41 -44.354 -22.521 30.699 1.00 50.00 C
ATOM 95 CZ PHE A 41 -43.844 -23.322 29.685 1.00 50.00 C
ATOM 96 N SER A 42 -41.748 -18.234 32.893 1.00 50.00 N
ATOM 97 CA SER A 42 -41.901 -18.455 34.342 1.00 50.00 C
ATOM 98 C SER A 42 -43.095 -19.387 34.536 1.00 50.00 C
ATOM 99 O SER A 42 -42.817 -20.553 34.788 1.00 50.00 O
ATOM 100 CB SER A 42 -42.076 -17.150 35.109 1.00 50.00 C
ATOM 101 OG SER A 42 -42.132 -17.477 36.496 1.00 50.00 O
ATOM 102 N THR A 43 -44.320 -18.862 34.379 1.00 50.00 N
ATOM 103 CA THR A 43 -45.590 -19.620 34.193 1.00 50.00 C
ATOM 104 C THR A 43 -46.800 -18.998 34.903 1.00 50.00 C
ATOM 105 O THR A 43 -47.899 -18.923 34.359 1.00 50.00 O
ATOM 106 CB THR A 43 -45.496 -21.114 34.588 1.00 50.00 C
ATOM 107 OG1 THR A 43 -46.622 -21.832 34.102 1.00 50.00 O
ATOM 108 CG2 THR A 43 -45.319 -21.394 36.087 1.00 50.00 C
ATOM 109 N PHE A 44 -46.563 -18.543 36.130 1.00 50.00 N
ATOM 110 CA PHE A 44 -47.631 -17.985 36.982 1.00 50.00 C
ATOM 111 C PHE A 44 -48.285 -16.746 36.340 1.00 50.00 C
ATOM 112 O PHE A 44 -49.469 -16.502 36.652 1.00 50.00 O
ATOM 113 CB PHE A 44 -47.071 -17.667 38.375 1.00 50.00 C
ATOM 114 CG PHE A 44 -46.011 -16.562 38.353 1.00 50.00 C
ATOM 115 CD1 PHE A 44 -46.407 -15.235 38.463 1.00 50.00 C
ATOM 116 CD2 PHE A 44 -44.665 -16.879 38.229 1.00 50.00 C
ATOM 117 CE1 PHE A 44 -45.460 -14.219 38.451 1.00 50.00 C
ATOM 118 CE2 PHE A 44 -43.724 -15.857 38.235 1.00 50.00 C
ATOM 119 CZ PHE A 44 -44.114 -14.533 38.338 1.00 50.00 C
ATOM 120 OXT PHE A 44 -47.556 -16.040 35.603 1.00 99.99 O
TER 121 PHE A 44
END
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