/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/RAS-RAF/ |
H A D | complex.crd | 74 70 5 LYS N 41.74400 24.73900 37.70000 A 5 0.00000 75 71 5 LYS HN 42.66429 24.36112 37.78874 A 5 0.00000 76 72 5 LYS CA 41.34400 25.72200 38.78500 A 5 0.00000 77 73 5 LYS HA 40.43700 25.32300 39.24000 A 5 0.00000 78 74 5 LYS CB 42.34200 25.64700 39.97300 A 5 0.00000 79 75 5 LYS HB1 42.80415 24.63300 39.94952 A 5 0.00000 80 76 5 LYS HB2 43.16877 26.37139 39.79779 A 5 0.00000 81 77 5 LYS CG 41.72100 25.87000 41.33500 A 5 0.00000 82 78 5 LYS HG1 40.75829 25.31282 41.39225 A 5 0.00000 83 79 5 LYS HG2 42.39591 25.44791 42.11474 A 5 0.00000 [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-ph13-correct.pqr | 261 ATOM 233 N LYS 14 23.113 7.564 20.825 -0.4157 1.8240 262 ATOM 234 CA LYS 14 24.494 7.311 20.450 -0.0721 1.9080 263 ATOM 235 C LYS 14 24.841 5.847 20.615 0.5973 1.9080 264 ATOM 236 O LYS 14 24.622 5.253 21.668 -0.5679 1.6612 265 ATOM 237 CB LYS 14 25.378 8.164 21.307 -0.0485 1.9080 266 ATOM 238 CG LYS 14 25.547 9.519 20.679 0.0661 1.9080 267 ATOM 239 CD LYS 14 25.879 10.604 21.699 -0.0377 1.9080 268 ATOM 240 CE LYS 14 27.007 10.241 22.673 0.3260 1.9080 269 ATOM 241 NZ LYS 14 28.212 9.742 21.976 -1.0358 1.8240 270 ATOM 242 HA LYS 14 24.622 7.569 19.483 0.0994 1.3870 [all …]
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H A D | test-output-1HPX-ligand-ph12-correct.pqr | 256 ATOM 233 N LYS 14 23.113 7.564 20.825 -0.4157 1.8240 257 ATOM 234 CA LYS 14 24.494 7.311 20.450 -0.0721 1.9080 258 ATOM 235 C LYS 14 24.841 5.847 20.615 0.5973 1.9080 259 ATOM 236 O LYS 14 24.622 5.253 21.668 -0.5679 1.6612 260 ATOM 237 CB LYS 14 25.378 8.164 21.307 -0.0485 1.9080 261 ATOM 238 CG LYS 14 25.547 9.519 20.679 0.0661 1.9080 262 ATOM 239 CD LYS 14 25.879 10.604 21.699 -0.0377 1.9080 263 ATOM 240 CE LYS 14 27.007 10.241 22.673 0.3260 1.9080 264 ATOM 241 NZ LYS 14 28.212 9.742 21.976 -1.0358 1.8240 265 ATOM 242 HA LYS 14 24.622 7.569 19.483 0.0994 1.3870 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/bem/test_proteins/ |
H A D | 1ajj.pqr | 375 ATOM 379 N LYS 28 9.28100 -0.93300 1.48600 -0.47000 1.85000 376 ATOM 380 HN LYS 28 8.80418 -0.78142 2.35045 0.31000 0.22450 377 ATOM 381 CA LYS 28 8.93200 -2.17600 0.79300 0.07000 2.27500 378 ATOM 382 HA LYS 28 9.84161 -2.75414 0.68393 0.09000 1.32000 379 ATOM 383 CB LYS 28 7.82900 -2.93400 1.49900 -0.18000 2.17500 380 ATOM 384 HB1 LYS 28 7.00914 -2.20666 1.70186 0.09000 1.32000 381 ATOM 385 HB2 LYS 28 7.40795 -3.69321 0.80236 0.09000 1.32000 382 ATOM 386 CG LYS 28 8.21600 -3.59500 2.81200 -0.18000 2.17500 383 ATOM 387 HG1 LYS 28 8.97075 -4.38921 2.61165 0.09000 1.32000 384 ATOM 388 HG2 LYS 28 8.69840 -2.83707 3.47116 0.09000 1.32000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/pbsam-barn_bars/ |
H A D | barnase.pqr | 282 ATOM 252 N LYS A 19 -8.488 8.368 -0.644 -0.3479 1.8240 283 ATOM 253 CA LYS A 19 -7.095 8.659 -0.385 -0.2400 1.9080 284 ATOM 254 C LYS A 19 -6.680 7.738 0.764 0.7341 1.9080 285 ATOM 255 O LYS A 19 -7.505 7.163 1.505 -0.5894 1.6612 286 ATOM 256 CB LYS A 19 -6.957 10.135 -0.068 -0.0094 1.9080 287 ATOM 257 CG LYS A 19 -7.554 10.456 1.294 0.0187 1.9080 288 ATOM 258 CD LYS A 19 -7.697 11.913 1.607 -0.0479 1.9080 289 ATOM 259 CE LYS A 19 -7.628 12.054 3.132 -0.0143 1.9080 290 ATOM 260 NZ LYS A 19 -7.951 13.445 3.580 -0.3854 1.8240 291 ATOM 261 HA LYS A 19 -6.554 8.434 -1.181 0.1426 1.3870 [all …]
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H A D | barstar.pqr | 1 ATOM 1 N LYS D 1 40.847 -9.001 -5.170 0.0966 1.8240 2 ATOM 2 CA LYS D 1 39.918 -10.107 -5.598 -0.0015 1.9080 3 ATOM 3 C LYS D 1 40.024 -10.483 -7.078 0.7214 1.9080 4 ATOM 4 O LYS D 1 39.643 -9.812 -8.063 -0.6013 1.6612 5 ATOM 5 CB LYS D 1 38.512 -9.762 -5.151 0.0212 1.9080 6 ATOM 6 CG LYS D 1 37.318 -10.616 -5.381 -0.0048 1.9080 7 ATOM 7 CD LYS D 1 37.463 -12.105 -5.256 -0.0608 1.9080 8 ATOM 8 CE LYS D 1 37.250 -12.605 -3.831 -0.0181 1.9080 9 ATOM 9 NZ LYS D 1 37.375 -14.093 -3.718 -0.3764 1.8240 10 ATOM 10 HA LYS D 1 40.134 -10.923 -5.032 0.1180 1.1000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/pbsam_test_files/dynamics_test/contact/ |
H A D | barnase.pqr | 282 ATOM 252 N LYS A 19 11.830 52.494 11.773 -0.3479 1.8240 283 ATOM 253 CA LYS A 19 13.223 52.785 12.032 -0.2400 1.9080 284 ATOM 254 C LYS A 19 13.638 51.864 13.181 0.7341 1.9080 285 ATOM 255 O LYS A 19 12.813 51.289 13.922 -0.5894 1.6612 286 ATOM 256 CB LYS A 19 13.361 54.261 12.349 -0.0094 1.9080 287 ATOM 257 CG LYS A 19 12.764 54.582 13.711 0.0187 1.9080 288 ATOM 258 CD LYS A 19 12.621 56.039 14.024 -0.0479 1.9080 289 ATOM 259 CE LYS A 19 12.690 56.180 15.549 -0.0143 1.9080 290 ATOM 260 NZ LYS A 19 12.367 57.571 15.997 -0.3854 1.8240 291 ATOM 261 HA LYS A 19 13.764 52.560 11.236 0.1426 1.3870 [all …]
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H A D | barnase_cg.pqr | 339 ATOM 252 N LYS A 19 11.830 52.494 11.773 -0.3479 1.8240 340 ATOM 253 CA LYS A 19 13.223 52.785 12.032 -0.2400 1.9080 341 ATOM 254 C LYS A 19 13.638 51.864 13.181 0.7341 1.9080 342 ATOM 255 O LYS A 19 12.813 51.289 13.922 -0.5894 1.6612 343 ATOM 256 CB LYS A 19 13.361 54.261 12.349 -0.0094 1.9080 344 ATOM 257 CG LYS A 19 12.764 54.582 13.711 0.0187 1.9080 345 ATOM 258 CD LYS A 19 12.621 56.039 14.024 -0.0479 1.9080 346 ATOM 259 CE LYS A 19 12.690 56.180 15.549 -0.0143 1.9080 347 ATOM 260 NZ LYS A 19 12.367 57.571 15.997 -0.3854 1.8240 348 ATOM 261 HA LYS A 19 13.764 52.560 11.236 0.1426 1.3870 [all …]
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H A D | barstar.pqr | 1 ATOM 1 N LYS D 1 48.330 40.393 9.798 0.0966 1.8240 2 ATOM 2 CA LYS D 1 47.401 39.287 9.370 -0.0015 1.9080 3 ATOM 3 C LYS D 1 47.507 38.911 7.890 0.7214 1.9080 4 ATOM 4 O LYS D 1 47.126 39.582 6.905 -0.6013 1.6612 5 ATOM 5 CB LYS D 1 45.995 39.632 9.817 0.0212 1.9080 6 ATOM 6 CG LYS D 1 44.801 38.778 9.587 -0.0048 1.9080 7 ATOM 7 CD LYS D 1 44.946 37.289 9.712 -0.0608 1.9080 8 ATOM 8 CE LYS D 1 44.733 36.789 11.137 -0.0181 1.9080 9 ATOM 9 NZ LYS D 1 44.858 35.301 11.250 -0.3764 1.8240 10 ATOM 10 HA LYS D 1 47.617 38.471 9.936 0.1180 1.1000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/pbsam_test_files/electrostatic_test/barnase_barstar/barnase/ |
H A D | barnase_cg.pqr | 339 ATOM 252 N LYS A 19 11.830 52.494 11.773 -0.3479 1.8240 340 ATOM 253 CA LYS A 19 13.223 52.785 12.032 -0.2400 1.9080 341 ATOM 254 C LYS A 19 13.638 51.864 13.181 0.7341 1.9080 342 ATOM 255 O LYS A 19 12.813 51.289 13.922 -0.5894 1.6612 343 ATOM 256 CB LYS A 19 13.361 54.261 12.349 -0.0094 1.9080 344 ATOM 257 CG LYS A 19 12.764 54.582 13.711 0.0187 1.9080 345 ATOM 258 CD LYS A 19 12.621 56.039 14.024 -0.0479 1.9080 346 ATOM 259 CE LYS A 19 12.690 56.180 15.549 -0.0143 1.9080 347 ATOM 260 NZ LYS A 19 12.367 57.571 15.997 -0.3854 1.8240 348 ATOM 261 HA LYS A 19 13.764 52.560 11.236 0.1426 1.3870 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbam/pbam_test_files/energyforce_test/barnase_barstar/ |
H A D | 1BRS_A.pqr | 282 ATOM 252 N LYS A 19 11.830 52.494 11.773 -0.3479 1.8240 283 ATOM 253 CA LYS A 19 13.223 52.785 12.032 -0.2400 1.9080 284 ATOM 254 C LYS A 19 13.638 51.864 13.181 0.7341 1.9080 285 ATOM 255 O LYS A 19 12.813 51.289 13.922 -0.5894 1.6612 286 ATOM 256 CB LYS A 19 13.361 54.261 12.349 -0.0094 1.9080 287 ATOM 257 CG LYS A 19 12.764 54.582 13.711 0.0187 1.9080 288 ATOM 258 CD LYS A 19 12.621 56.039 14.024 -0.0479 1.9080 289 ATOM 259 CE LYS A 19 12.690 56.180 15.549 -0.0143 1.9080 290 ATOM 260 NZ LYS A 19 12.367 57.571 15.997 -0.3854 1.8240 291 ATOM 261 HA LYS A 19 13.764 52.560 11.236 0.1426 1.3870 [all …]
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H A D | 1BRS_D.pqr | 1 ATOM 1 N LYS D 1 48.330 40.393 9.798 0.0966 1.8240 2 ATOM 2 CA LYS D 1 47.401 39.287 9.370 -0.0015 1.9080 3 ATOM 3 C LYS D 1 47.507 38.911 7.890 0.7214 1.9080 4 ATOM 4 O LYS D 1 47.126 39.582 6.905 -0.6013 1.6612 5 ATOM 5 CB LYS D 1 45.995 39.632 9.817 0.0212 1.9080 6 ATOM 6 CG LYS D 1 44.801 38.778 9.587 -0.0048 1.9080 7 ATOM 7 CD LYS D 1 44.946 37.289 9.712 -0.0608 1.9080 8 ATOM 8 CE LYS D 1 44.733 36.789 11.137 -0.0181 1.9080 9 ATOM 9 NZ LYS D 1 44.858 35.301 11.250 -0.3764 1.8240 10 ATOM 10 HA LYS D 1 47.617 38.471 9.936 0.1180 1.1000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/ |
H A D | complex.pqr | 231 ATOM 231 N LYS 18 25.952 4.416 3.915 -0.470 1.850 232 ATOM 232 HN LYS 18 25.576 4.705 3.036 0.310 1.000 233 ATOM 233 CA LYS 18 27.196 3.638 3.836 0.070 2.275 234 ATOM 234 HA LYS 18 27.385 3.353 4.863 0.090 1.320 235 ATOM 235 CB LYS 18 26.896 2.372 2.978 -0.180 2.175 236 ATOM 236 HB1 LYS 18 26.831 2.704 1.916 0.090 1.320 237 ATOM 237 HB2 LYS 18 27.766 1.680 3.037 0.090 1.320 238 ATOM 238 CG LYS 18 25.638 1.495 3.195 -0.180 2.175 239 ATOM 239 HG1 LYS 18 25.922 0.422 3.110 0.090 1.320 240 ATOM 240 HG2 LYS 18 25.257 1.657 4.230 0.090 1.320 [all …]
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H A D | mol1.pqr | 231 ATOM 231 N LYS 18 25.952 4.416 3.915 -0.470 1.850 232 ATOM 232 HN LYS 18 25.576 4.705 3.036 0.310 1.000 233 ATOM 233 CA LYS 18 27.196 3.638 3.836 0.070 2.275 234 ATOM 234 HA LYS 18 27.385 3.353 4.863 0.090 1.320 235 ATOM 235 CB LYS 18 26.896 2.372 2.978 -0.180 2.175 236 ATOM 236 HB1 LYS 18 26.831 2.704 1.916 0.090 1.320 237 ATOM 237 HB2 LYS 18 27.766 1.680 3.037 0.090 1.320 238 ATOM 238 CG LYS 18 25.638 1.495 3.195 -0.180 2.175 239 ATOM 239 HG1 LYS 18 25.922 0.422 3.110 0.090 1.320 240 ATOM 240 HG2 LYS 18 25.257 1.657 4.230 0.090 1.320 [all …]
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H A D | mol2.pqr | 231 ATOM 231 N LYS 18 -24.142 -10.497 31.415 -0.470 1.850 232 ATOM 232 HN LYS 18 -23.708 -10.688 30.536 0.310 1.000 233 ATOM 233 CA LYS 18 -25.536 -10.039 31.336 0.070 2.275 234 ATOM 234 HA LYS 18 -25.788 -9.808 32.363 0.090 1.320 235 ATOM 235 CB LYS 18 -25.548 -8.738 30.478 -0.180 2.175 236 ATOM 236 HB1 LYS 18 -25.405 -9.045 29.416 0.090 1.320 237 ATOM 237 HB2 LYS 18 -26.558 -8.274 30.537 0.090 1.320 238 ATOM 238 CG LYS 18 -24.536 -7.586 30.695 -0.180 2.175 239 ATOM 239 HG1 LYS 18 -25.069 -6.612 30.610 0.090 1.320 240 ATOM 240 HG2 LYS 18 -24.128 -7.652 31.730 0.090 1.320 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/ |
H A D | actin-complex.pqr | 231 ATOM 231 N LYS 18 25.952 4.416 3.915 -0.470 1.850 232 ATOM 232 HN LYS 18 25.576 4.705 3.036 0.310 1.000 233 ATOM 233 CA LYS 18 27.196 3.638 3.836 0.070 2.275 234 ATOM 234 HA LYS 18 27.385 3.353 4.863 0.090 1.320 235 ATOM 235 CB LYS 18 26.896 2.372 2.978 -0.180 2.175 236 ATOM 236 HB1 LYS 18 26.831 2.704 1.916 0.090 1.320 237 ATOM 237 HB2 LYS 18 27.766 1.680 3.037 0.090 1.320 238 ATOM 238 CG LYS 18 25.638 1.495 3.195 -0.180 2.175 239 ATOM 239 HG1 LYS 18 25.922 0.422 3.110 0.090 1.320 240 ATOM 240 HG2 LYS 18 25.257 1.657 4.230 0.090 1.320 [all …]
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H A D | actin-mol1.pqr | 231 ATOM 231 N LYS 18 25.952 4.416 3.915 -0.470 1.850 232 ATOM 232 HN LYS 18 25.576 4.705 3.036 0.310 1.000 233 ATOM 233 CA LYS 18 27.196 3.638 3.836 0.070 2.275 234 ATOM 234 HA LYS 18 27.385 3.353 4.863 0.090 1.320 235 ATOM 235 CB LYS 18 26.896 2.372 2.978 -0.180 2.175 236 ATOM 236 HB1 LYS 18 26.831 2.704 1.916 0.090 1.320 237 ATOM 237 HB2 LYS 18 27.766 1.680 3.037 0.090 1.320 238 ATOM 238 CG LYS 18 25.638 1.495 3.195 -0.180 2.175 239 ATOM 239 HG1 LYS 18 25.922 0.422 3.110 0.090 1.320 240 ATOM 240 HG2 LYS 18 25.257 1.657 4.230 0.090 1.320 [all …]
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H A D | actin-mol2.pqr | 231 ATOM 231 N LYS 18 -24.142 -10.497 31.415 -0.470 1.850 232 ATOM 232 HN LYS 18 -23.708 -10.688 30.536 0.310 1.000 233 ATOM 233 CA LYS 18 -25.536 -10.039 31.336 0.070 2.275 234 ATOM 234 HA LYS 18 -25.788 -9.808 32.363 0.090 1.320 235 ATOM 235 CB LYS 18 -25.548 -8.738 30.478 -0.180 2.175 236 ATOM 236 HB1 LYS 18 -25.405 -9.045 29.416 0.090 1.320 237 ATOM 237 HB2 LYS 18 -26.558 -8.274 30.537 0.090 1.320 238 ATOM 238 CG LYS 18 -24.536 -7.586 30.695 -0.180 2.175 239 ATOM 239 HG1 LYS 18 -25.069 -6.612 30.610 0.090 1.320 240 ATOM 240 HG2 LYS 18 -24.128 -7.652 31.730 0.090 1.320 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/test/ |
H A D | mol1.pqr | 231 ATOM 231 N LYS 18 25.952 4.416 3.915 -0.470 1.850 232 ATOM 232 HN LYS 18 25.576 4.705 3.036 0.310 1.000 233 ATOM 233 CA LYS 18 27.196 3.638 3.836 0.070 2.275 234 ATOM 234 HA LYS 18 27.385 3.353 4.863 0.090 1.320 235 ATOM 235 CB LYS 18 26.896 2.372 2.978 -0.180 2.175 236 ATOM 236 HB1 LYS 18 26.831 2.704 1.916 0.090 1.320 237 ATOM 237 HB2 LYS 18 27.766 1.680 3.037 0.090 1.320 238 ATOM 238 CG LYS 18 25.638 1.495 3.195 -0.180 2.175 239 ATOM 239 HG1 LYS 18 25.922 0.422 3.110 0.090 1.320 240 ATOM 240 HG2 LYS 18 25.257 1.657 4.230 0.090 1.320 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/pbsam_test_files/gtest/ |
H A D | test_1BRS.pqr | 1 ATOM 1 N LYS D 1 48.330 40.393 9.798 0.0966 1.8240 2 ATOM 2 CA LYS D 1 47.401 39.287 9.370 -0.0015 1.9080 3 ATOM 3 C LYS D 1 47.507 38.911 7.890 0.7214 1.9080 4 ATOM 4 O LYS D 1 47.126 39.582 6.905 -0.6013 1.6612 5 ATOM 5 CB LYS D 1 45.995 39.632 9.817 0.0212 1.9080 6 ATOM 6 CG LYS D 1 44.801 38.778 9.587 -0.0048 1.9080 7 ATOM 7 CD LYS D 1 44.946 37.289 9.712 -0.0608 1.9080 8 ATOM 8 CE LYS D 1 44.733 36.789 11.137 -0.0181 1.9080 9 ATOM 9 NZ LYS D 1 44.858 35.301 11.250 -0.3764 1.8240 10 ATOM 10 HA LYS D 1 47.617 38.471 9.936 0.1180 1.1000 [all …]
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/dports/biology/py-biopython/biopython-1.79/Tests/PDB/ |
H A D | 2OFG.cif | 134 1 8 LYS n 149 1 23 LYS n 490 A 3 LYS A 8 ? VAL A 14 ? ? LYS X 8 VAL X 14 4443 A 1 8 LYS 8 8 8 LYS LYS X . n 4458 A 1 23 LYS 23 23 23 LYS LYS X . n 4460 A 1 25 LYS 25 25 25 LYS LYS X . n 4469 A 1 34 LYS 34 34 34 LYS LYS X . n 4490 A 1 55 LYS 55 55 55 LYS LYS X . n 4512 A 1 77 LYS 77 77 77 LYS LYS X . n 4521 A 1 86 LYS 86 86 86 LYS LYS X . n [all …]
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H A D | 3JQH.cif | 149 1 6 LYS n 151 1 8 LYS n 165 1 20 LYS n 174 1 29 LYS n 176 1 31 LYS n 188 1 43 LYS n 197 1 52 LYS n 199 1 54 LYS n 1005 A 1 6 LYS 6 3 3 LYS LYS A . n 1007 A 1 8 LYS 8 5 5 LYS LYS A . n [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/tests/ |
H A D | lysozyme.top | 10 ; residue 1 LYS rtp LYSH q +2.0 11 1 opls_287 1 LYS N 1 -0.3 14.0027 ; qtot -0.3 12 2 opls_290 1 LYS H1 1 0.33 1.008 ; qtot 0.03 13 3 opls_290 1 LYS H2 1 0.33 1.008 ; qtot 0.36 14 4 opls_290 1 LYS H3 1 0.33 1.008 ; qtot 0.69 15 5 opls_293B 1 LYS CA 1 0.25 12.011 ; qtot 0.94 16 6 opls_140 1 LYS HA 1 0.06 1.008 ; qtot 1 17 7 opls_136 1 LYS CB 2 -0.12 12.011 ; qtot 0.88 19 9 opls_140 1 LYS HB2 2 0.06 1.008 ; qtot 1 22 12 opls_140 1 LYS HG2 3 0.06 1.008 ; qtot 1 [all …]
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/dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
H A D | lysozyme.top | 10 ; residue 1 LYS rtp LYSH q +2.0 11 1 opls_287 1 LYS N 1 -0.3 14.0027 ; qtot -0.3 12 2 opls_290 1 LYS H1 1 0.33 1.008 ; qtot 0.03 13 3 opls_290 1 LYS H2 1 0.33 1.008 ; qtot 0.36 14 4 opls_290 1 LYS H3 1 0.33 1.008 ; qtot 0.69 15 5 opls_293B 1 LYS CA 1 0.25 12.011 ; qtot 0.94 16 6 opls_140 1 LYS HA 1 0.06 1.008 ; qtot 1 17 7 opls_136 1 LYS CB 2 -0.12 12.011 ; qtot 0.88 19 9 opls_140 1 LYS HB2 2 0.06 1.008 ; qtot 1 22 12 opls_140 1 LYS HG2 3 0.06 1.008 ; qtot 1 [all …]
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/dports/science/tinker/tinker/example/ |
H A D | photo.seq | 2 C 16 GLY LEU SER MET GLY GLU VAL LEU HIS PRO ALA THR VAL LYS ALA 3 C 31 LYS LYS GLU ARG ASP ALA GLN TYR PRO PRO ALA LEU ALA ALA VAL 4 C 46 LYS ALA GLU GLY PRO PRO VAL SER GLN VAL TYR LYS ASN VAL LYS 7 C 91 HIS ASP GLU ASN ASN LEU ALA SER GLU ALA LYS TYR PRO TYR VAL 18 C 256 TRP GLY LYS LYS SER THR PRO GLN ARG ALA ILE ALA TRP TRP GLY 23 C 331 ILE LYS 38 L 196 SER VAL ALA ASN PRO GLY ASP GLY ASP LYS VAL LYS THR ALA GLU 47 M 31 LYS PRO PHE TYR SER TYR TRP LEU GLY LYS ILE GLY ASP ALA GLN 66 M 316 ALA SER LEU PRO GLY ALA PRO LYS 76 H 121 ALA GLU VAL VAL ASP ALA THR VAL ASP GLY LYS ALA LYS ILE VAL [all …]
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