/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/helix/ |
H A D | Membrane-helix-0.pqr | 78 ATOM 71 N LEU 9 -1.248 1.097 12.797 -0.4000 1.5000 79 ATOM 72 CA LEU 9 -0.956 2.169 11.850 -0.0000 2.0000 80 ATOM 73 C LEU 9 0.055 1.737 10.816 0.5500 1.7000 81 ATOM 74 O LEU 9 -0.205 2.000 9.622 -0.5500 1.4000 82 ATOM 75 CB LEU 9 -0.476 3.409 12.655 0.0000 2.0000 83 ATOM 76 CG LEU 9 -1.518 4.135 13.539 0.0000 2.0000 84 ATOM 77 CD1 LEU 9 -0.849 5.252 14.351 0.0000 2.0000 85 ATOM 78 CD2 LEU 9 -2.643 4.779 12.715 0.0000 2.0000 86 ATOM 79 HD22 LEU 9 -2.877 5.663 13.114 0.0000 0.0000 87 ATOM 80 HD23 LEU 9 -2.331 4.905 11.776 0.0000 0.0000 [all …]
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H A D | Membrane-helix-12.pqr | 78 ATOM 71 N LEU 9 -1.248 1.097 24.797 -0.4000 1.5000 79 ATOM 72 CA LEU 9 -0.956 2.169 23.850 -0.0000 2.0000 80 ATOM 73 C LEU 9 0.055 1.737 22.816 0.5500 1.7000 81 ATOM 74 O LEU 9 -0.205 2.000 21.622 -0.5500 1.4000 82 ATOM 75 CB LEU 9 -0.476 3.409 24.655 0.0000 2.0000 83 ATOM 76 CG LEU 9 -1.518 4.135 25.539 0.0000 2.0000 84 ATOM 77 CD1 LEU 9 -0.849 5.252 26.351 0.0000 2.0000 85 ATOM 78 CD2 LEU 9 -2.643 4.779 24.715 0.0000 2.0000 86 ATOM 79 HD22 LEU 9 -2.877 5.663 25.114 0.0000 0.0000 87 ATOM 80 HD23 LEU 9 -2.331 4.905 23.776 0.0000 0.0000 [all …]
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H A D | Membrane-helix-4.pqr | 78 ATOM 71 N LEU 9 -1.248 1.097 16.797 -0.4000 1.5000 79 ATOM 72 CA LEU 9 -0.956 2.169 15.850 -0.0000 2.0000 80 ATOM 73 C LEU 9 0.055 1.737 14.816 0.5500 1.7000 81 ATOM 74 O LEU 9 -0.205 2.000 13.622 -0.5500 1.4000 82 ATOM 75 CB LEU 9 -0.476 3.409 16.655 0.0000 2.0000 83 ATOM 76 CG LEU 9 -1.518 4.135 17.539 0.0000 2.0000 84 ATOM 77 CD1 LEU 9 -0.849 5.252 18.351 0.0000 2.0000 85 ATOM 78 CD2 LEU 9 -2.643 4.779 16.715 0.0000 2.0000 86 ATOM 79 HD22 LEU 9 -2.877 5.663 17.114 0.0000 0.0000 87 ATOM 80 HD23 LEU 9 -2.331 4.905 15.776 0.0000 0.0000 [all …]
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H A D | Membrane-helix-16.pqr | 78 ATOM 71 N LEU 9 -1.248 1.097 28.797 -0.4000 1.5000 79 ATOM 72 CA LEU 9 -0.956 2.169 27.850 -0.0000 2.0000 80 ATOM 73 C LEU 9 0.055 1.737 26.816 0.5500 1.7000 81 ATOM 74 O LEU 9 -0.205 2.000 25.622 -0.5500 1.4000 82 ATOM 75 CB LEU 9 -0.476 3.409 28.655 0.0000 2.0000 83 ATOM 76 CG LEU 9 -1.518 4.135 29.539 0.0000 2.0000 84 ATOM 77 CD1 LEU 9 -0.849 5.252 30.351 0.0000 2.0000 85 ATOM 78 CD2 LEU 9 -2.643 4.779 28.715 0.0000 2.0000 86 ATOM 79 HD22 LEU 9 -2.877 5.663 29.114 0.0000 0.0000 87 ATOM 80 HD23 LEU 9 -2.331 4.905 27.776 0.0000 0.0000 [all …]
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H A D | Membrane-helix-8.pqr | 78 ATOM 71 N LEU 9 -1.248 1.097 20.797 -0.4000 1.5000 79 ATOM 72 CA LEU 9 -0.956 2.169 19.850 -0.0000 2.0000 80 ATOM 73 C LEU 9 0.055 1.737 18.816 0.5500 1.7000 81 ATOM 74 O LEU 9 -0.205 2.000 17.622 -0.5500 1.4000 82 ATOM 75 CB LEU 9 -0.476 3.409 20.655 0.0000 2.0000 83 ATOM 76 CG LEU 9 -1.518 4.135 21.539 0.0000 2.0000 84 ATOM 77 CD1 LEU 9 -0.849 5.252 22.351 0.0000 2.0000 85 ATOM 78 CD2 LEU 9 -2.643 4.779 20.715 0.0000 2.0000 86 ATOM 79 HD22 LEU 9 -2.877 5.663 21.114 0.0000 0.0000 87 ATOM 80 HD23 LEU 9 -2.331 4.905 19.776 0.0000 0.0000 [all …]
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/dports/science/tinker/tinker/example/ |
H A D | photo.seq | 5 C 61 VAL LEU GLY ASN LEU THR GLU ALA GLU PHE LEU ARG THR MET THR 19 C 271 ILE ARG MET VAL ARG ASP LEU ASN MET ASN TYR LEU ALA PRO LEU 22 C 316 LEU PHE GLY ALA SER ARG LEU LYS ASP TYR PRO GLU LEU GLY PRO 34 L 136 PRO LEU LEU LEU GLY SER TRP GLY HIS ALA PHE PRO TYR GLY ILE 35 L 151 LEU SER HIS LEU ASP TRP VAL ASN ASN PHE GLY TYR GLN TYR LEU 37 L 181 PHE VAL ASN ALA MET ALA LEU GLY LEU HIS GLY GLY LEU ILE LEU 40 L 226 ALA LEU SER ILE HIS ARG LEU GLY LEU PHE LEU ALA SER ASN ILE 52 M 106 PRO LEU HIS ASP GLY GLY TRP TRP LEU MET ALA GLY LEU PHE MET 59 M 211 GLY LEU LEU PHE ALA ALA HIS GLY ALA THR ILE LEU ALA VAL ALA 63 M 271 SER LEU MET VAL MET VAL SER ALA SER VAL GLY ILE LEU LEU THR [all …]
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/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/ |
H A D | residwrap.gro | 84 99999LEU N 82 6.051 5.275 2.911 85 99999LEU H 83 6.062 5.329 2.996 86 99999LEU CA 84 6.042 5.356 2.790 87 99999LEU HA 85 6.081 5.291 2.712 88 99999LEU CB 86 5.896 5.393 2.764 89 99999LEU HB1 87 5.857 5.292 2.751 90 99999LEU HB2 88 5.853 5.443 2.851 91 99999LEU CG 89 5.875 5.480 2.640 92 99999LEU HG 90 5.960 5.546 2.623 93 99999LEU CD1 91 5.872 5.392 2.514 [all …]
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H A D | residwrap_0base.gro | 84 99999LEU N 82 6.051 5.275 2.911 85 99999LEU H 83 6.062 5.329 2.996 86 99999LEU CA 84 6.042 5.356 2.790 87 99999LEU HA 85 6.081 5.291 2.712 88 99999LEU CB 86 5.896 5.393 2.764 89 99999LEU HB1 87 5.857 5.292 2.751 90 99999LEU HB2 88 5.853 5.443 2.851 91 99999LEU CG 89 5.875 5.480 2.640 92 99999LEU HG 90 5.960 5.546 2.623 93 99999LEU CD1 91 5.872 5.392 2.514 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/bem/test_proteins/ |
H A D | 1bbl.pqr | 1 ATOM 5 N LEU 1 3.28800 4.39400 -0.20100 -0.30000 1.85000 2 ATOM 6 HT1 LEU 1 2.48294 4.96409 0.12835 0.33000 0.22450 3 ATOM 7 HT2 LEU 1 3.97267 5.00910 -0.68523 0.33000 0.22450 4 ATOM 8 HT3 LEU 1 3.74693 3.93961 0.61418 0.33000 0.22450 5 ATOM 9 CA LEU 1 2.80300 3.34700 -1.14700 0.21000 2.27500 6 ATOM 10 HA LEU 1 2.14064 2.69585 -0.59124 0.10000 1.32000 7 ATOM 11 CB LEU 1 2.12800 4.02500 -2.34200 -0.18000 2.17500 8 ATOM 12 HB1 LEU 1 2.93161 4.28858 -3.06784 0.09000 1.32000 9 ATOM 13 HB2 LEU 1 1.47780 3.28445 -2.85843 0.09000 1.32000 10 ATOM 14 CG LEU 1 1.37600 5.27000 -1.86100 -0.09000 2.27500 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/fetk/sg/examples/data/pqr/ |
H A D | fig001_asc.pqr | 115 ATOM 99 N LEU 7 9.374 13.583 -3.253 -0.470 1.550 116 ATOM 100 HN LEU 7 9.225 12.771 -3.814 0.310 1.200 117 ATOM 101 CA LEU 7 10.023 13.323 -1.993 0.070 1.700 118 ATOM 102 HA LEU 7 9.451 13.815 -1.220 0.090 1.200 119 ATOM 103 CB LEU 7 10.098 11.803 -1.722 -0.180 1.700 120 ATOM 104 HB1 LEU 7 10.756 11.334 -2.486 0.090 1.200 121 ATOM 105 HB2 LEU 7 9.083 11.368 -1.854 0.090 1.200 122 ATOM 106 CG LEU 7 10.604 11.416 -0.315 -0.090 1.700 123 ATOM 107 HG LEU 7 11.528 12.001 -0.100 0.090 1.200 124 ATOM 108 CD1 LEU 7 9.578 11.742 0.789 -0.270 1.700 [all …]
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/dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
H A D | orires_1lvz.gro | 77 5LEU N 75 2.021 2.063 1.831 -0.0687 0.6090 0.4036 78 5LEU H 76 2.094 2.132 1.831 -0.4774 1.1622 -2.5375 79 5LEU CA 77 2.032 1.944 1.913 -0.0413 0.5320 0.2883 80 5LEU HA 78 2.027 1.857 1.848 -2.4141 1.5946 -1.0762 81 5LEU CB 79 2.166 1.955 1.987 0.1109 -0.0905 0.1059 82 5LEU HB1 80 2.170 1.872 2.058 2.6174 0.6698 0.9454 83 5LEU HB2 81 2.162 2.047 2.045 0.8089 0.5599 -0.8616 84 5LEU CG 82 2.288 1.952 1.895 0.0512 -0.2565 0.0305 85 5LEU HG 83 2.285 2.039 1.829 -0.4586 0.4334 0.9230 86 5LEU CD1 84 2.408 1.964 1.988 0.0055 0.1775 0.0372 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-8/system/ |
H A D | em.gro | 40 3LEU N 38 1.745 1.615 1.732 41 3LEU H 39 1.827 1.575 1.687 42 3LEU CA 40 1.756 1.615 1.877 43 3LEU HA 41 1.705 1.701 1.919 44 3LEU CB 42 1.693 1.484 1.930 45 3LEU HB1 43 1.749 1.399 1.891 46 3LEU HB2 44 1.591 1.478 1.891 47 3LEU CG 45 1.684 1.471 2.084 48 3LEU HG 46 1.631 1.557 2.124 49 3LEU CD1 47 1.604 1.345 2.119 [all …]
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H A D | out.gro | 40 3LEU N 38 1.755 1.614 1.732 41 3LEU H 39 1.822 1.558 1.682 42 3LEU CA 40 1.753 1.608 1.877 43 3LEU HA 41 1.702 1.688 1.908 44 3LEU CB 42 1.683 1.481 1.922 45 3LEU HB1 43 1.732 1.401 1.886 46 3LEU HB2 44 1.589 1.480 1.887 47 3LEU CG 45 1.680 1.475 2.074 48 3LEU HG 46 1.631 1.554 2.110 49 3LEU CD1 47 1.610 1.347 2.119 [all …]
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H A D | conf.gro | 40 3LEU N 38 0.369 0.019 0.584 41 3LEU H 39 0.436 -0.037 0.534 42 3LEU CA 40 0.367 0.013 0.729 43 3LEU HA 41 0.316 0.093 0.760 44 3LEU CB 42 0.297 -0.114 0.774 45 3LEU HB1 43 0.346 -0.194 0.738 46 3LEU HB2 44 0.203 -0.115 0.739 47 3LEU CG 45 0.294 -0.120 0.926 48 3LEU HG 46 0.245 -0.041 0.962 49 3LEU CD1 47 0.224 -0.248 0.971 [all …]
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/dports/science/py-scoria/scoria-1.0.5/scoria/sample-files/ |
H A D | M2_traj.psf | 34 28 CLV 5 LEU N N 0.000000 14.0070 0 35 29 CLV 5 LEU CA CA 0.000000 12.0110 0 36 30 CLV 5 LEU CB CB 0.000000 12.0110 0 37 31 CLV 5 LEU CG CG 0.000000 12.0110 0 38 32 CLV 5 LEU CD1 CD1 0.000000 12.0110 0 39 33 CLV 5 LEU CD2 CD2 0.000000 12.0110 0 40 34 CLV 5 LEU C C 0.000000 12.0110 0 41 35 CLV 5 LEU O O 0.000000 15.9990 0 100 94 CLV 15 LEU N N 0.000000 14.0070 0 101 95 CLV 15 LEU CA CA 0.000000 12.0110 0 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/complete-test/ |
H A D | test-output-1HPX-ligand-ph10-correct.pqr | 90 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 91 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 92 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 93 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 94 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 95 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 96 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 97 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 98 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 99 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-correct.pqr | 78 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 79 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 80 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 81 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 82 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 83 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 84 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 85 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 86 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 87 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph13-correct.pqr | 95 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 96 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 97 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 98 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 99 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 100 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 101 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 102 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 103 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 104 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph4-correct.pqr | 80 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 81 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 82 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 83 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 84 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 85 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 86 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 87 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 88 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 89 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph5-correct.pqr | 80 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 81 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 82 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 83 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 84 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 85 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 86 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 87 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 88 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 89 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph6-correct.pqr | 80 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 81 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 82 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 83 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 84 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 85 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 86 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 87 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 88 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 89 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph7-correct.pqr | 80 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 81 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 82 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 83 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 84 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 85 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 86 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 87 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 88 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 89 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph1-correct.pqr | 88 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 89 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 90 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 91 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 92 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 93 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 94 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 95 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 96 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 97 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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H A D | test-output-1HPX-ligand-ph11-correct.pqr | 90 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 91 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 92 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 93 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 94 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 95 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 96 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 97 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 98 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 99 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/adv-test/ |
H A D | test-output-correct.pqr | 76 ATOM 67 N LEU 5 2.840 13.756 21.299 -0.4157 1.8240 77 ATOM 68 CA LEU 5 2.793 12.797 20.199 -0.0518 1.9080 78 ATOM 69 C LEU 5 2.206 13.382 18.934 0.5973 1.9080 79 ATOM 70 O LEU 5 1.732 12.663 18.070 -0.5679 1.6612 80 ATOM 71 CB LEU 5 2.076 11.509 20.698 -0.1102 1.9080 81 ATOM 72 CG LEU 5 2.758 10.782 21.871 0.3531 1.9080 82 ATOM 73 CD1 LEU 5 1.848 9.689 22.386 -0.4121 1.9080 83 ATOM 74 CD2 LEU 5 4.134 10.239 21.481 -0.4121 1.9080 84 ATOM 75 HD22 LEU 5 4.720 10.996 21.197 0.1000 1.4870 85 ATOM 76 HD23 LEU 5 4.542 9.776 22.266 0.1000 1.4870 [all …]
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