/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/complete-test/ |
H A D | test-output-1HPX-ligand-ph8-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1HPX-ligand-ph1-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1HPX-ligand-ph10-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1HPX-ligand-ph2-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1HPX-ligand-ph4-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1HPX-ligand-ph5-correct.propka | 221 LYS 14 A 10.43 10.50 222 LYS 20 A 10.33 10.50 223 LYS 43 A 11.41 10.50 224 LYS 45 A 10.51 10.50 225 LYS 55 A 10.42 10.50 226 LYS 70 A 10.92 10.50 245 LYS 14 B 10.55 10.50 246 LYS 20 B 11.01 10.50 247 LYS 43 B 11.43 10.50 248 LYS 45 B 10.40 10.50 [all …]
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H A D | test-output-1AFS-misc-correct.pqr | 890 ATOM 403 N LYS 28 -33.023 4.732 -9.194 -0.3479 1.8240 891 ATOM 404 CA LYS 28 -33.761 4.067 -10.243 -0.2400 1.9080 892 ATOM 405 C LYS 28 -33.879 4.823 -11.558 0.7341 1.9080 893 ATOM 406 O LYS 28 -34.486 4.324 -12.508 -0.5894 1.6612 894 ATOM 407 CB LYS 28 -35.128 3.638 -9.725 -0.0094 1.9080 895 ATOM 408 CG LYS 28 -35.042 2.475 -8.742 0.0187 1.9080 896 ATOM 409 CD LYS 28 -34.238 1.313 -9.331 -0.0479 1.9080 897 ATOM 410 CE LYS 28 -34.867 0.805 -10.634 -0.0143 1.9080 898 ATOM 411 NZ LYS 28 -34.015 -0.192 -11.353 -0.3854 1.8240 899 ATOM 412 HA LYS 28 -33.313 3.159 -10.436 0.1426 1.3870 [all …]
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H A D | test-output-1AFS-clean-correct.pqr | 201 ATOM 201 N LYS 28 -33.023 4.732 -9.194 0.0000 0.0000 202 ATOM 202 CA LYS 28 -33.761 4.067 -10.243 0.0000 0.0000 203 ATOM 203 C LYS 28 -33.879 4.823 -11.558 0.0000 0.0000 204 ATOM 204 O LYS 28 -34.486 4.324 -12.508 0.0000 0.0000 205 ATOM 205 CB LYS 28 -35.128 3.638 -9.725 0.0000 0.0000 206 ATOM 206 CG LYS 28 -35.042 2.475 -8.742 0.0000 0.0000 207 ATOM 207 CD LYS 28 -34.238 1.313 -9.331 0.0000 0.0000 208 ATOM 208 CE LYS 28 -34.867 0.805 -10.634 0.0000 0.0000 209 ATOM 209 NZ LYS 28 -34.015 -0.192 -11.353 0.0000 0.0000 222 ATOM 222 N LYS 31 -29.048 7.110 -16.301 0.0000 0.0000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/FKBP/ |
H A D | 1d7h-min.pqr | 230 ATOM 230 N LYS 17 33.484 14.456 28.249 -0.348 1.821 231 ATOM 231 H LYS 17 33.555 15.413 28.565 0.275 0.599 232 ATOM 232 CA LYS 17 33.344 13.405 29.250 -0.240 1.904 233 ATOM 233 HA LYS 17 33.366 12.431 28.761 0.143 1.384 234 ATOM 234 CB LYS 17 34.483 13.465 30.273 -0.009 1.904 235 ATOM 235 HB2 LYS 17 34.473 14.466 30.705 0.036 1.484 236 ATOM 236 HB3 LYS 17 34.256 12.733 31.048 0.036 1.484 237 ATOM 237 CG LYS 17 35.869 13.176 29.689 0.019 1.904 238 ATOM 238 HG2 LYS 17 36.134 13.986 29.008 0.010 1.484 239 ATOM 239 HG3 LYS 17 36.589 13.141 30.507 0.010 1.484 [all …]
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H A D | 1d7i-dss-complex.pqr | 230 ATOM 230 N LYS 17 33.382 14.669 28.422 -0.348 1.821 231 ATOM 231 H LYS 17 33.462 15.627 28.732 0.275 0.599 232 ATOM 232 CA LYS 17 33.227 13.626 29.432 -0.240 1.904 233 ATOM 233 HA LYS 17 33.159 12.652 28.948 0.143 1.384 234 ATOM 234 CB LYS 17 34.428 13.616 30.388 -0.009 1.904 235 ATOM 235 HB2 LYS 17 34.417 14.567 30.921 0.036 1.484 236 ATOM 236 HB3 LYS 17 34.264 12.802 31.094 0.036 1.484 237 ATOM 237 CG LYS 17 35.774 13.433 29.708 0.019 1.904 238 ATOM 238 HG2 LYS 17 35.943 14.282 29.046 0.010 1.484 239 ATOM 239 HG3 LYS 17 36.547 13.412 30.476 0.010 1.484 [all …]
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H A D | 1d7i-min.pqr | 230 ATOM 230 N LYS 17 33.382 14.669 28.422 -0.348 1.821 231 ATOM 231 H LYS 17 33.462 15.627 28.732 0.275 0.599 232 ATOM 232 CA LYS 17 33.227 13.626 29.432 -0.240 1.904 233 ATOM 233 HA LYS 17 33.159 12.652 28.948 0.143 1.384 234 ATOM 234 CB LYS 17 34.428 13.616 30.388 -0.009 1.904 235 ATOM 235 HB2 LYS 17 34.417 14.567 30.921 0.036 1.484 236 ATOM 236 HB3 LYS 17 34.264 12.802 31.094 0.036 1.484 237 ATOM 237 CG LYS 17 35.774 13.433 29.708 0.019 1.904 238 ATOM 238 HG2 LYS 17 35.943 14.282 29.046 0.010 1.484 239 ATOM 239 HG3 LYS 17 36.547 13.412 30.476 0.010 1.484 [all …]
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H A D | 1d7h-dmso-complex.pqr | 230 ATOM 230 N LYS 17 33.484 14.456 28.249 -0.348 1.821 231 ATOM 231 H LYS 17 33.555 15.413 28.565 0.275 0.599 232 ATOM 232 CA LYS 17 33.344 13.405 29.250 -0.240 1.904 233 ATOM 233 HA LYS 17 33.366 12.431 28.761 0.143 1.384 234 ATOM 234 CB LYS 17 34.483 13.465 30.273 -0.009 1.904 235 ATOM 235 HB2 LYS 17 34.473 14.466 30.705 0.036 1.484 236 ATOM 236 HB3 LYS 17 34.256 12.733 31.048 0.036 1.484 237 ATOM 237 CG LYS 17 35.869 13.176 29.689 0.019 1.904 238 ATOM 238 HG2 LYS 17 36.134 13.986 29.008 0.010 1.484 239 ATOM 239 HG3 LYS 17 36.589 13.141 30.507 0.010 1.484 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/FKBP/1d7i-dss/UHBD/ |
H A D | 1d7i-min.qcd | 230 ATOM 17 LYS N 33.382 14.669 28.422 -0.348 1.821 231 ATOM 17 LYS H 33.462 15.627 28.732 0.275 0.599 232 ATOM 17 LYS CA 33.227 13.626 29.432 -0.240 1.904 233 ATOM 17 LYS HA 33.159 12.652 28.948 0.143 1.384 234 ATOM 17 LYS CB 34.428 13.616 30.388 -0.009 1.904 235 ATOM 17 LYS HB2 34.417 14.567 30.921 0.036 1.484 236 ATOM 17 LYS HB3 34.264 12.802 31.094 0.036 1.484 237 ATOM 17 LYS CG 35.774 13.433 29.708 0.019 1.904 238 ATOM 17 LYS HG2 35.943 14.282 29.046 0.010 1.484 239 ATOM 17 LYS HG3 36.547 13.412 30.476 0.010 1.484 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/FKBP/1d7h-dmso/UHBD/ |
H A D | 1d7h-min.qcd | 230 ATOM 17 LYS N 33.484 14.456 28.249 -0.348 1.821 231 ATOM 17 LYS H 33.555 15.413 28.565 0.275 0.599 232 ATOM 17 LYS CA 33.344 13.405 29.250 -0.240 1.904 233 ATOM 17 LYS HA 33.366 12.431 28.761 0.143 1.384 234 ATOM 17 LYS CB 34.483 13.465 30.273 -0.009 1.904 235 ATOM 17 LYS HB2 34.473 14.466 30.705 0.036 1.484 236 ATOM 17 LYS HB3 34.256 12.733 31.048 0.036 1.484 237 ATOM 17 LYS CG 35.869 13.176 29.689 0.019 1.904 238 ATOM 17 LYS HG2 36.134 13.986 29.008 0.010 1.484 239 ATOM 17 LYS HG3 36.589 13.141 30.507 0.010 1.484 [all …]
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/dports/biology/emboss/EMBOSS-6.6.0/doc/programs/master/emboss/apps/inc/ |
H A D | psiphi.input | 61 CO 1 1 . P 209 209 . . . . . . K LYS N 46.988 51.53… 62 CO 1 1 . P 209 209 . . . . . . K LYS CA 45.791 51.59… 63 CO 1 1 . P 209 209 . . . . . . K LYS C 44.610 51.65… 64 CO 1 1 . P 209 209 . . . . . . K LYS O 43.570 51.02… 65 CO 1 1 . P 209 209 . . . . . . K LYS CB 45.764 52.77… 66 CO 1 1 . P 209 209 . . . . . . K LYS CG 44.785 52.58… 67 CO 1 1 . P 209 209 . . . . . . K LYS CD 43.819 53.73… 68 CO 1 1 . P 209 209 . . . . . . K LYS CE 44.335 54.88… 69 CO 1 1 . P 209 209 . . . . . . K LYS NZ 44.965 55.96… 75 CO 1 1 . P 211 211 . . . . . . K LYS N 44.935 50.64… [all …]
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/dports/science/py-scoria/scoria-1.0.5/scoria/sample-files/ |
H A D | single_frame.pdbqt | 36 ATOM 36 N LYS 4 108.778 42.425 95.710 1.00 0.00 -0.346 N 37 ATOM 37 HN LYS 4 109.206 42.676 96.590 1.00 0.00 0.163 HD 38 ATOM 38 CA LYS 4 107.674 43.243 95.220 1.00 0.00 0.176 C 39 ATOM 39 CB LYS 4 106.541 43.297 96.246 1.00 0.00 0.035 C 40 ATOM 40 CG LYS 4 105.366 44.203 95.858 1.00 0.00 0.004 C 41 ATOM 41 CD LYS 4 104.603 43.689 94.631 1.00 0.00 0.027 C 42 ATOM 42 CE LYS 4 103.394 44.567 94.318 1.00 0.00 0.229 C 43 ATOM 43 NZ LYS 4 102.627 44.109 93.118 1.00 0.00 -0.079 N 44 ATOM 44 HZ1 LYS 4 102.290 43.170 93.272 1.00 0.00 0.274 HD 45 ATOM 45 HZ2 LYS 4 101.843 44.727 92.963 1.00 0.00 0.274 HD [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/protein-rna/ |
H A D | model_outNpep.pqr | 240 ATOM 233 N LYS 14 20.470 -3.498 17.438 -0.3479 1.8240 241 ATOM 234 CA LYS 14 20.228 -2.272 18.258 -0.2400 1.9080 242 ATOM 235 C LYS 14 18.994 -2.459 19.149 0.7341 1.9080 243 ATOM 236 O LYS 14 18.975 -2.033 20.303 -0.5894 1.6612 244 ATOM 237 CB LYS 14 19.995 -1.140 17.253 -0.0094 1.9080 245 ATOM 238 CG LYS 14 21.325 -0.758 16.599 0.0187 1.9080 246 ATOM 239 CD LYS 14 22.175 0.043 17.587 -0.0479 1.9080 247 ATOM 240 CE LYS 14 23.658 -0.191 17.291 -0.0143 1.9080 248 ATOM 241 NZ LYS 14 24.362 0.145 18.559 -0.3854 1.8240 249 ATOM 242 H LYS 14 20.328 -3.472 16.470 0.2747 0.6000 [all …]
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/dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
H A D | orires_1lvz.gro | 96 6LYS N 94 1.842 2.045 2.034 -0.6901 0.0243 -0.8226 97 6LYS H 95 1.882 2.132 2.004 0.8199 -0.9562 -1.7789 98 6LYS CA 96 1.719 2.046 2.110 -0.2719 0.1430 -0.1383 99 6LYS HA 97 1.741 1.993 2.203 0.9730 -0.6169 -0.8467 100 6LYS CB 98 1.672 2.187 2.146 -0.2506 0.0636 0.2090 101 6LYS HB1 99 1.625 2.232 2.059 0.9820 2.6593 0.7788 102 6LYS HB2 100 1.755 2.252 2.173 0.1270 -0.8653 1.3155 103 6LYS CG 101 1.583 2.188 2.270 -0.3322 -0.0661 0.1524 104 6LYS HG1 102 1.651 2.161 2.351 2.0085 2.7494 -0.6671 105 6LYS HG2 103 1.497 2.122 2.264 0.2178 -0.8095 0.2702 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/ubq/ |
H A D | ubq.psf | 103 92 U 6 LYS N NH1 -0.470000 14.0070 0 104 93 U 6 LYS HN H 0.310000 1.0080 0 105 94 U 6 LYS CA CT1 0.070000 12.0110 0 106 95 U 6 LYS HA HB 0.090000 1.0080 0 107 96 U 6 LYS CB CT2 -0.180000 12.0110 0 108 97 U 6 LYS HB1 HA 0.090000 1.0080 0 109 98 U 6 LYS HB2 HA 0.090000 1.0080 0 110 99 U 6 LYS CG CT2 -0.180000 12.0110 0 111 100 U 6 LYS HG1 HA 0.090000 1.0080 0 112 101 U 6 LYS HG2 HA 0.090000 1.0080 0 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/misc/ |
H A D | fas2.pqr | 358 ATOM 8637 N LYS 568 1.463 -0.274 24.436 -0.348 1.824 359 ATOM 8638 HN LYS 568 0.811 -0.342 23.667 0.275 1.000 360 ATOM 8639 CA LYS 568 2.762 -1.017 24.281 -0.240 1.908 361 ATOM 8640 HA LYS 568 3.455 -0.467 24.919 0.143 1.387 362 ATOM 8641 CB LYS 568 2.658 -2.481 24.938 -0.009 1.908 363 ATOM 8642 HB1 LYS 568 2.470 -2.395 26.008 0.036 1.487 364 ATOM 8643 HB2 LYS 568 3.650 -2.923 24.844 0.036 1.487 365 ATOM 8644 CG LYS 568 1.661 -3.396 24.344 0.019 1.908 366 ATOM 8645 HG1 LYS 568 1.797 -3.259 23.271 0.010 1.487 367 ATOM 8646 HG2 LYS 568 0.678 -2.986 24.575 0.010 1.487 [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/fas2/ |
H A D | fas2.pqr | 358 ATOM 8637 N LYS 568 1.463 -0.274 24.436 -0.348 1.824 359 ATOM 8638 HN LYS 568 0.811 -0.342 23.667 0.275 1.000 360 ATOM 8639 CA LYS 568 2.762 -1.017 24.281 -0.240 1.908 361 ATOM 8640 HA LYS 568 3.455 -0.467 24.919 0.143 1.387 362 ATOM 8641 CB LYS 568 2.658 -2.481 24.938 -0.009 1.908 363 ATOM 8642 HB1 LYS 568 2.470 -2.395 26.008 0.036 1.487 364 ATOM 8643 HB2 LYS 568 3.650 -2.923 24.844 0.036 1.487 365 ATOM 8644 CG LYS 568 1.661 -3.396 24.344 0.019 1.908 366 ATOM 8645 HG1 LYS 568 1.797 -3.259 23.271 0.010 1.487 367 ATOM 8646 HG2 LYS 568 0.678 -2.986 24.575 0.010 1.487 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/bem/examples/ |
H A D | 1a63.pqr | 101 ATOM 101 N LYS 7 -7.100 3.187 5.732 -0.4700 1.8500 102 ATOM 102 CA LYS 7 -7.211 2.684 7.143 0.0700 2.2750 103 ATOM 103 C LYS 7 -7.743 3.795 8.046 0.5100 2.0000 104 ATOM 104 O LYS 7 -8.458 3.546 8.996 -0.5100 1.7000 105 ATOM 105 CB LYS 7 -5.787 2.280 7.568 -0.1800 2.1750 106 ATOM 106 CG LYS 7 -5.688 0.754 7.618 -0.1800 2.1750 107 ATOM 107 CD LYS 7 -6.689 0.210 8.640 -0.1800 2.1750 108 ATOM 108 CE LYS 7 -6.101 -1.028 9.320 0.2100 2.1750 109 ATOM 109 NZ LYS 7 -6.366 -0.832 10.773 -0.3000 1.8500 110 ATOM 110 HN LYS 7 -6.238 3.185 5.273 0.3100 0.2245 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/bem/test_proteins/ |
H A D | 1a63.pqr | 101 ATOM 105 N LYS 7 -7.10000 3.18700 5.73200 -0.47000 1.85000 102 ATOM 106 HN LYS 7 -6.18514 3.13578 5.33450 0.31000 0.22450 103 ATOM 107 CA LYS 7 -7.21100 2.68400 7.14300 0.07000 2.27500 104 ATOM 108 HA LYS 7 -7.94015 1.88288 7.15236 0.09000 1.32000 105 ATOM 109 CB LYS 7 -5.78700 2.28000 7.56800 -0.18000 2.17500 106 ATOM 110 HB1 LYS 7 -5.08588 2.70985 6.81568 0.09000 1.32000 107 ATOM 111 HB2 LYS 7 -5.54514 2.77127 8.53710 0.09000 1.32000 108 ATOM 112 CG LYS 7 -5.68800 0.75400 7.61800 -0.18000 2.17500 109 ATOM 113 HG1 LYS 7 -5.90682 0.34126 6.60691 0.09000 1.32000 110 ATOM 114 HG2 LYS 7 -4.64247 0.46669 7.87487 0.09000 1.32000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/geoflow/ |
H A D | 1a63.pqr | 101 ATOM 105 N LYS 7 -7.10000 3.18700 5.73200 -0.47000 1.85000 102 ATOM 106 HN LYS 7 -6.18514 3.13578 5.33450 0.31000 0.22450 103 ATOM 107 CA LYS 7 -7.21100 2.68400 7.14300 0.07000 2.27500 104 ATOM 108 HA LYS 7 -7.94015 1.88288 7.15236 0.09000 1.32000 105 ATOM 109 CB LYS 7 -5.78700 2.28000 7.56800 -0.18000 2.17500 106 ATOM 110 HB1 LYS 7 -5.08588 2.70985 6.81568 0.09000 1.32000 107 ATOM 111 HB2 LYS 7 -5.54514 2.77127 8.53710 0.09000 1.32000 108 ATOM 112 CG LYS 7 -5.68800 0.75400 7.61800 -0.18000 2.17500 109 ATOM 113 HG1 LYS 7 -5.90682 0.34126 6.60691 0.09000 1.32000 110 ATOM 114 HG2 LYS 7 -4.64247 0.46669 7.87487 0.09000 1.32000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/pbam/ |
H A D | 1a63.pqr | 101 ATOM 105 N LYS 7 -7.10000 3.18700 5.73200 -0.47000 1.85000 102 ATOM 106 HN LYS 7 -6.18514 3.13578 5.33450 0.31000 0.22450 103 ATOM 107 CA LYS 7 -7.21100 2.68400 7.14300 0.07000 2.27500 104 ATOM 108 HA LYS 7 -7.94015 1.88288 7.15236 0.09000 1.32000 105 ATOM 109 CB LYS 7 -5.78700 2.28000 7.56800 -0.18000 2.17500 106 ATOM 110 HB1 LYS 7 -5.08588 2.70985 6.81568 0.09000 1.32000 107 ATOM 111 HB2 LYS 7 -5.54514 2.77127 8.53710 0.09000 1.32000 108 ATOM 112 CG LYS 7 -5.68800 0.75400 7.61800 -0.18000 2.17500 109 ATOM 113 HG1 LYS 7 -5.90682 0.34126 6.60691 0.09000 1.32000 110 ATOM 114 HG2 LYS 7 -4.64247 0.46669 7.87487 0.09000 1.32000 [all …]
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