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Commit 44acdf79 authored by Giovanni Bussi's avatar Giovanni Bussi
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Regtest

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regtest/basic/rt39/all.pdb 0 → 100644
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ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00
ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00
ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00
ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00
ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00
ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00
ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00
ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00
END
FIXED
ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00
ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00
ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00
ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00
ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00
ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00
ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00
ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00
ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00
ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00
ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00
END
ATOM 1 CL ALA 1 -2.990 0.383 2.277 1.00 1.00
ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00
ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00
ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00
ATOM 8 HL ALA 1 -1.798 0.982 0.124 1.00 1.00
ATOM 9 CA ALA 1 0.026 -0.028 0.044 1.00 1.00
ATOM 10 HA ALA 1 0.224 -1.060 0.284 1.00 1.00
ATOM 11 CB ALA 1 -0.076 0.107 -1.483 1.00 1.00
ATOM 15 CRP ALA 1 1.217 0.776 0.577 1.00 1.00
ATOM 16 OR ALA 1 1.900 1.463 -0.158 1.00 1.00
ATOM 17 NR ALA 1 1.494 0.666 1.888 1.00 1.00
ATOM 18 HR ALA 1 0.882 0.122 2.437 1.00 1.00
ATOM 19 CR ALA 1 2.580 1.341 2.529 1.00 1.00
END
ATOM 1 CL ALA 1 -3.006 0.350 2.252 1.00 1.00
ATOM 5 CLP ALA 1 -1.680 -0.112 1.826 1.00 1.00
ATOM 6 OL ALA 1 -1.025 -0.896 2.508 1.00 1.00
ATOM 7 NL ALA 1 -1.220 0.368 0.654 1.00 1.00
ATOM 8 HL ALA 1 -1.771 1.013 0.137 1.00 1.00
ATOM 9 CA ALA 1 0.040 -0.029 0.062 1.00 1.00
ATOM 10 HA ALA 1 0.210 -1.076 0.277 1.00 1.00
ATOM 11 CB ALA 1 -0.066 0.148 -1.465 1.00 1.00
ATOM 15 CRP ALA 1 1.241 0.738 0.605 1.00 1.00
ATOM 16 OR ALA 1 1.986 1.347 -0.125 1.00 1.00
ATOM 17 NR ALA 1 1.446 0.694 1.940 1.00 1.00
ATOM 18 HR ALA 1 0.796 0.210 2.481 1.00 1.00
ATOM 19 CR ALA 1 2.544 1.350 2.582 1.00 1.00
END
ATOM 1 CL ALA 1 -3.002 0.343 2.271 1.00 1.00
ATOM 5 CLP ALA 1 -1.672 -0.125 1.828 1.00 1.00
ATOM 6 OL ALA 1 -1.028 -0.942 2.486 1.00 1.00
ATOM 7 NL ALA 1 -1.213 0.373 0.670 1.00 1.00
ATOM 8 HL ALA 1 -1.752 1.033 0.169 1.00 1.00
ATOM 9 CA ALA 1 0.041 -0.032 0.055 1.00 1.00
ATOM 10 HA ALA 1 0.201 -1.079 0.245 1.00 1.00
ATOM 11 CB ALA 1 -0.079 0.194 -1.466 1.00 1.00
ATOM 15 CRP ALA 1 1.257 0.720 0.601 1.00 1.00
ATOM 16 OR ALA 1 2.057 1.240 -0.140 1.00 1.00
ATOM 17 NR ALA 1 1.422 0.730 1.942 1.00 1.00
ATOM 18 HR ALA 1 0.740 0.303 2.500 1.00 1.00
ATOM 19 CR ALA 1 2.528 1.373 2.598 1.00 1.00
END
ATOM 1 CL ALA 1 -3.144 1.457 1.417 1.00 1.00
ATOM 5 CLP ALA 1 -1.943 0.587 1.450 1.00 1.00
ATOM 6 OL ALA 1 -1.588 0.028 2.480 1.00 1.00
ATOM 7 NL ALA 1 -1.281 0.449 0.306 1.00 1.00
ATOM 8 HL ALA 1 -1.578 0.914 -0.520 1.00 1.00
ATOM 9 CA ALA 1 -0.132 -0.428 0.139 1.00 1.00
ATOM 10 HA ALA 1 -0.264 -1.291 0.758 1.00 1.00
ATOM 11 CB ALA 1 -0.066 -0.855 -1.329 1.00 1.00
ATOM 15 CRP ALA 1 1.193 0.220 0.554 1.00 1.00
ATOM 16 OR ALA 1 2.195 0.098 -0.140 1.00 1.00
ATOM 17 NR ALA 1 1.224 0.872 1.737 1.00 1.00
ATOM 18 HR ALA 1 0.399 0.943 2.273 1.00 1.00
ATOM 19 CR ALA 1 2.413 1.511 2.254 1.00 1.00
END
ATOM 1 CL ALA 1 -3.140 1.441 1.453 1.00 1.00
ATOM 5 CLP ALA 1 -1.944 0.576 1.465 1.00 1.00
ATOM 6 OL ALA 1 -1.587 -0.018 2.487 1.00 1.00
ATOM 7 NL ALA 1 -1.274 0.465 0.322 1.00 1.00
ATOM 8 HL ALA 1 -1.571 0.957 -0.486 1.00 1.00
ATOM 9 CA ALA 1 -0.124 -0.418 0.135 1.00 1.00
ATOM 10 HA ALA 1 -0.274 -1.304 0.729 1.00 1.00
ATOM 11 CB ALA 1 -0.063 -0.813 -1.347 1.00 1.00
ATOM 15 CRP ALA 1 1.201 0.199 0.572 1.00 1.00
ATOM 16 OR ALA 1 2.227 0.007 -0.072 1.00 1.00
ATOM 17 NR ALA 1 1.215 0.910 1.709 1.00 1.00
ATOM 18 HR ALA 1 0.369 1.020 2.200 1.00 1.00
ATOM 19 CR ALA 1 2.393 1.536 2.237 1.00 1.00
END
ATOM 1 CL ALA 1 -3.140 1.420 1.442 1.00 1.00
ATOM 5 CLP ALA 1 -1.948 0.546 1.448 1.00 1.00
ATOM 6 OL ALA 1 -1.618 -0.065 2.460 1.00 1.00
ATOM 7 NL ALA 1 -1.255 0.469 0.311 1.00 1.00
ATOM 8 HL ALA 1 -1.538 0.979 -0.490 1.00 1.00
ATOM 9 CA ALA 1 -0.107 -0.412 0.124 1.00 1.00
ATOM 10 HA ALA 1 -0.257 -1.312 0.685 1.00 1.00
ATOM 11 CB ALA 1 -0.028 -0.770 -1.375 1.00 1.00
ATOM 15 CRP ALA 1 1.217 0.186 0.600 1.00 1.00
ATOM 16 OR ALA 1 2.269 -0.069 0.026 1.00 1.00
ATOM 17 NR ALA 1 1.193 0.966 1.687 1.00 1.00
ATOM 18 HR ALA 1 0.333 1.114 2.120 1.00 1.00
ATOM 19 CR ALA 1 2.377 1.589 2.240 1.00 1.00
END
ATOM 1 CL ALA 1 -3.110 1.698 0.880 1.00 1.00
ATOM 5 CLP ALA 1 -2.021 0.734 1.142 1.00 1.00
ATOM 6 OL ALA 1 -1.859 0.257 2.258 1.00 1.00
ATOM 7 NL ALA 1 -1.229 0.414 0.114 1.00 1.00
ATOM 8 HL ALA 1 -1.371 0.826 -0.771 1.00 1.00
ATOM 9 CA ALA 1 -0.173 -0.593 0.188 1.00 1.00
ATOM 10 HA ALA 1 -0.481 -1.374 0.851 1.00 1.00
ATOM 11 CB ALA 1 0.011 -1.180 -1.220 1.00 1.00
ATOM 15 CRP ALA 1 1.163 -0.060 0.716 1.00 1.00
ATOM 16 OR ALA 1 2.227 -0.564 0.393 1.00 1.00
ATOM 17 NR ALA 1 1.127 0.960 1.594 1.00 1.00
ATOM 18 HR ALA 1 0.234 1.295 1.847 1.00 1.00
ATOM 19 CR ALA 1 2.303 1.549 2.172 1.00 1.00
END
ATOM 1 CL ALA 1 -3.139 1.652 0.924 1.00 1.00
ATOM 5 CLP ALA 1 -2.039 0.698 1.169 1.00 1.00
ATOM 6 OL ALA 1 -1.868 0.201 2.278 1.00 1.00
ATOM 7 NL ALA 1 -1.239 0.411 0.139 1.00 1.00
ATOM 8 HL ALA 1 -1.385 0.842 -0.737 1.00 1.00
ATOM 9 CA ALA 1 -0.173 -0.574 0.193 1.00 1.00
ATOM 10 HA ALA 1 -0.477 -1.381 0.833 1.00 1.00
ATOM 11 CB ALA 1 0.029 -1.142 -1.231 1.00 1.00
ATOM 15 CRP ALA 1 1.162 -0.048 0.731 1.00 1.00
ATOM 16 OR ALA 1 2.220 -0.597 0.472 1.00 1.00
ATOM 17 NR ALA 1 1.122 1.024 1.537 1.00 1.00
ATOM 18 HR ALA 1 0.233 1.395 1.752 1.00 1.00
ATOM 19 CR ALA 1 2.300 1.629 2.102 1.00 1.00
END
ATOM 1 CL ALA 1 -3.706 1.088 0.468 1.00 1.00
ATOM 5 CLP ALA 1 -2.458 0.598 1.082 1.00 1.00
ATOM 6 OL ALA 1 -2.390 0.404 2.277 1.00 1.00
ATOM 7 NL ALA 1 -1.427 0.382 0.258 1.00 1.00
ATOM 8 HL ALA 1 -1.513 0.559 -0.713 1.00 1.00
ATOM 9 CA ALA 1 -0.157 -0.192 0.685 1.00 1.00
ATOM 10 HA ALA 1 -0.343 -0.912 1.470 1.00 1.00
ATOM 11 CB ALA 1 0.462 -0.936 -0.512 1.00 1.00
ATOM 15 CRP ALA 1 0.840 0.814 1.241 1.00 1.00
ATOM 16 OR ALA 1 2.034 0.549 1.354 1.00 1.00
ATOM 17 NR ALA 1 0.368 2.017 1.650 1.00 1.00
ATOM 18 HR ALA 1 -0.613 2.169 1.589 1.00 1.00
ATOM 19 CR ALA 1 1.215 3.044 2.195 1.00 1.00
END
ATOM 1 CL ALA 1 -3.699 1.173 0.487 1.00 1.00
ATOM 5 CLP ALA 1 -2.464 0.631 1.079 1.00 1.00
ATOM 6 OL ALA 1 -2.402 0.386 2.275 1.00 1.00
ATOM 7 NL ALA 1 -1.434 0.437 0.260 1.00 1.00
ATOM 8 HL ALA 1 -1.516 0.652 -0.701 1.00 1.00
ATOM 9 CA ALA 1 -0.174 -0.174 0.667 1.00 1.00
ATOM 10 HA ALA 1 -0.377 -0.924 1.411 1.00 1.00
ATOM 11 CB ALA 1 0.451 -0.859 -0.570 1.00 1.00
ATOM 15 CRP ALA 1 0.839 0.801 1.280 1.00 1.00
ATOM 16 OR ALA 1 1.999 0.474 1.468 1.00 1.00
ATOM 17 NR ALA 1 0.404 2.024 1.627 1.00 1.00
ATOM 18 HR ALA 1 -0.565 2.225 1.505 1.00 1.00
ATOM 19 CR ALA 1 1.262 3.025 2.214 1.00 1.00
END
ATOM 1 CL ALA 1 -3.653 0.990 1.121 1.00 1.00
ATOM 5 CLP ALA 1 -2.321 0.364 1.249 1.00 1.00
ATOM 6 OL ALA 1 -2.006 -0.222 2.265 1.00 1.00
ATOM 7 NL ALA 1 -1.498 0.501 0.205 1.00 1.00
ATOM 8 HL ALA 1 -1.794 0.978 -0.603 1.00 1.00
ATOM 9 CA ALA 1 -0.190 -0.127 0.128 1.00 1.00
ATOM 10 HA ALA 1 -0.216 -1.086 0.627 1.00 1.00
ATOM 11 CB ALA 1 0.159 -0.359 -1.359 1.00 1.00
ATOM 15 CRP ALA 1 0.933 0.668 0.793 1.00 1.00
ATOM 16 OR ALA 1 2.107 0.313 0.705 1.00 1.00
ATOM 17 NR ALA 1 0.604 1.770 1.498 1.00 1.00
ATOM 18 HR ALA 1 -0.359 1.986 1.593 1.00 1.00
ATOM 19 CR ALA 1 1.573 2.595 2.158 1.00 1.00
END
ATOM 1 CL ALA 1 -3.641 0.954 1.179 1.00 1.00
ATOM 5 CLP ALA 1 -2.294 0.335 1.290 1.00 1.00
ATOM 6 OL ALA 1 -1.964 -0.273 2.288 1.00 1.00
ATOM 7 NL ALA 1 -1.485 0.499 0.235 1.00 1.00
ATOM 8 HL ALA 1 -1.803 0.995 -0.564 1.00 1.00
ATOM 9 CA ALA 1 -0.175 -0.118 0.130 1.00 1.00
ATOM 10 HA ALA 1 -0.203 -1.077 0.601 1.00 1.00
ATOM 11 CB ALA 1 0.162 -0.300 -1.355 1.00 1.00
ATOM 15 CRP ALA 1 0.952 0.671 0.815 1.00 1.00
ATOM 16 OR ALA 1 2.104 0.260 0.791 1.00 1.00
ATOM 17 NR ALA 1 0.633 1.808 1.450 1.00 1.00
ATOM 18 HR ALA 1 -0.328 2.065 1.503 1.00 1.00
ATOM 19 CR ALA 1 1.608 2.627 2.129 1.00 1.00
END
ATOM 1 CL ALA 1 -3.635 0.925 1.244 1.00 1.00
ATOM 5 CLP ALA 1 -2.297 0.305 1.309 1.00 1.00
ATOM 6 OL ALA 1 -1.941 -0.334 2.290 1.00 1.00
ATOM 7 NL ALA 1 -1.500 0.490 0.251 1.00 1.00
ATOM 8 HL ALA 1 -1.827 1.009 -0.537 1.00 1.00
ATOM 9 CA ALA 1 -0.178 -0.110 0.119 1.00 1.00
ATOM 10 HA ALA 1 -0.205 -1.094 0.536 1.00 1.00
ATOM 11 CB ALA 1 0.147 -0.217 -1.379 1.00 1.00
ATOM 15 CRP ALA 1 0.943 0.643 0.832 1.00 1.00
ATOM 16 OR ALA 1 2.074 0.198 0.871 1.00 1.00
ATOM 17 NR ALA 1 0.637 1.821 1.423 1.00 1.00
ATOM 18 HR ALA 1 -0.311 2.123 1.418 1.00 1.00
ATOM 19 CR ALA 1 1.602 2.629 2.109 1.00 1.00
END
ATOM 1 CL ALA 1 -3.632 0.856 1.331 1.00 1.00
ATOM 5 CLP ALA 1 -2.282 0.250 1.355 1.00 1.00
ATOM 6 OL ALA 1 -1.906 -0.403 2.301 1.00 1.00
ATOM 7 NL ALA 1 -1.515 0.478 0.275 1.00 1.00
ATOM 8 HL ALA 1 -1.860 0.990 -0.485 1.00 1.00
ATOM 9 CA ALA 1 -0.192 -0.105 0.098 1.00 1.00
ATOM 10 HA ALA 1 -0.204 -1.121 0.473 1.00 1.00
ATOM 11 CB ALA 1 0.129 -0.136 -1.408 1.00 1.00
ATOM 15 CRP ALA 1 0.931 0.615 0.844 1.00 1.00
ATOM 16 OR ALA 1 2.043 0.122 0.934 1.00 1.00
ATOM 17 NR ALA 1 0.651 1.819 1.388 1.00 1.00
ATOM 18 HR ALA 1 -0.283 2.155 1.349 1.00 1.00
ATOM 19 CR ALA 1 1.624 2.595 2.115 1.00 1.00
END
ATOM 1 CL ALA 1 -3.628 0.823 1.358 1.00 1.00
ATOM 5 CLP ALA 1 -2.277 0.241 1.370 1.00 1.00
ATOM 6 OL ALA 1 -1.871 -0.396 2.325 1.00 1.00
ATOM 7 NL ALA 1 -1.525 0.469 0.284 1.00 1.00
ATOM 8 HL ALA 1 -1.898 0.970 -0.482 1.00 1.00
ATOM 9 CA ALA 1 -0.195 -0.094 0.086 1.00 1.00
ATOM 10 HA ALA 1 -0.203 -1.122 0.423 1.00 1.00
ATOM 11 CB ALA 1 0.146 -0.058 -1.413 1.00 1.00
ATOM 15 CRP ALA 1 0.919 0.599 0.874 1.00 1.00
ATOM 16 OR ALA 1 1.997 0.065 1.039 1.00 1.00
ATOM 17 NR ALA 1 0.655 1.830 1.373 1.00 1.00
ATOM 18 HR ALA 1 -0.248 2.200 1.261 1.00 1.00
ATOM 19 CR ALA 1 1.625 2.581 2.124 1.00 1.00
END
ATOM 1 CL ALA 1 -3.539 0.055 1.657 1.00 1.00
ATOM 5 CLP ALA 1 -2.117 -0.208 1.378 1.00 1.00
ATOM 6 OL ALA 1 -1.453 -0.902 2.125 1.00 1.00
ATOM 7 NL ALA 1 -1.602 0.351 0.289 1.00 1.00
ATOM 8 HL ALA 1 -2.185 0.875 -0.310 1.00 1.00
ATOM 9 CA ALA 1 -0.243 0.129 -0.186 1.00 1.00
ATOM 10 HA ALA 1 -0.041 -0.924 -0.159 1.00 1.00
ATOM 11 CB ALA 1 -0.153 0.625 -1.651 1.00 1.00
ATOM 15 CRP ALA 1 0.852 0.806 0.637 1.00 1.00
ATOM 16 OR ALA 1 2.007 0.400 0.594 1.00 1.00
ATOM 17 NR ALA 1 0.508 1.855 1.401 1.00 1.00
ATOM 18 HR ALA 1 -0.445 2.112 1.454 1.00 1.00
ATOM 19 CR ALA 1 1.460 2.569 2.226 1.00 1.00
END
ATOM 1 CL ALA 1 -3.578 0.084 1.603 1.00 1.00
ATOM 5 CLP ALA 1 -2.140 -0.156 1.375 1.00 1.00
ATOM 6 OL ALA 1 -1.473 -0.732 2.197 1.00 1.00
ATOM 7 NL ALA 1 -1.623 0.335 0.237 1.00 1.00
ATOM 8 HL ALA 1 -2.220 0.753 -0.416 1.00 1.00
ATOM 9 CA ALA 1 -0.253 0.120 -0.195 1.00 1.00
ATOM 10 HA ALA 1 -0.048 -0.931 -0.153 1.00 1.00
ATOM 11 CB ALA 1 -0.128 0.612 -1.663 1.00 1.00
ATOM 15 CRP ALA 1 0.823 0.801 0.637 1.00 1.00
ATOM 16 OR ALA 1 1.969 0.367 0.665 1.00 1.00
ATOM 17 NR ALA 1 0.477 1.912 1.333 1.00 1.00
ATOM 18 HR ALA 1 -0.468 2.199 1.317 1.00 1.00
ATOM 19 CR ALA 1 1.410 2.627 2.163 1.00 1.00
END
ATOM 1 CL ALA 1 -3.113 1.661 1.504 1.00 1.00
ATOM 5 CLP ALA 1 -1.769 1.059 1.566 1.00 1.00
ATOM 6 OL ALA 1 -1.201 0.940 2.629 1.00 1.00
ATOM 7 NL ALA 1 -1.219 0.714 0.392 1.00 1.00
ATOM 8 HL ALA 1 -1.742 0.797 -0.435 1.00 1.00
ATOM 9 CA ALA 1 0.058 0.023 0.242 1.00 1.00
ATOM 10 HA ALA 1 -0.001 -0.896 0.782 1.00 1.00
ATOM 11 CB ALA 1 0.235 -0.295 -1.249 1.00 1.00
ATOM 15 CRP ALA 1 1.299 0.757 0.745 1.00 1.00
ATOM 16 OR ALA 1 2.276 0.138 1.135 1.00 1.00
ATOM 17 NR ALA 1 1.277 2.102 0.736 1.00 1.00
ATOM 18 HR ALA 1 0.447 2.567 0.458 1.00 1.00
ATOM 19 CR ALA 1 2.391 2.896 1.191 1.00 1.00
END
ATOM 1 CL ALA 1 -3.089 1.850 1.546 1.00 1.00
ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00
ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00
ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00
ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00
ATOM 9 CA ALA 1 0.126 0.105 0.564 1.00 1.00
ATOM 10 HA ALA 1 0.239 -0.555 1.391 1.00 1.00
ATOM 11 CB ALA 1 0.215 -0.722 -0.739 1.00 1.00
ATOM 15 CRP ALA 1 1.311 1.068 0.623 1.00 1.00
ATOM 16 OR ALA 1 2.369 0.726 1.149 1.00 1.00
ATOM 17 NR ALA 1 1.156 2.292 0.077 1.00 1.00
ATOM 18 HR ALA 1 0.273 2.549 -0.285 1.00 1.00
ATOM 19 CR ALA 1 2.201 3.277 0.107 1.00 1.00
END
ATOM 1 CL ALA 1 -3.102 1.775 1.619 1.00 1.00
ATOM 5 CLP ALA 1 -1.661 1.466 1.659 1.00 1.00
ATOM 6 OL ALA 1 -0.945 1.961 2.476 1.00 1.00
ATOM 7 NL ALA 1 -1.205 0.663 0.688 1.00 1.00
ATOM 8 HL ALA 1 -1.854 0.269 0.091 1.00 1.00
ATOM 9 CA ALA 1 0.147 0.134 0.561 1.00 1.00
ATOM 10 HA ALA 1 0.300 -0.545 1.355 1.00 1.00
ATOM 11 CB ALA 1 0.237 -0.632 -0.776 1.00 1.00
ATOM 15 CRP ALA 1 1.306 1.133 0.628 1.00 1.00
ATOM 16 OR ALA 1 2.361 0.819 1.176 1.00 1.00
ATOM 17 NR ALA 1 1.129 2.345 0.068 1.00 1.00
ATOM 18 HR ALA 1 0.252 2.577 -0.315 1.00 1.00
ATOM 19 CR ALA 1 2.150 3.364 0.108 1.00 1.00
END
ATOM 1 CL ALA 1 -3.137 1.689 1.564 1.00 1.00
ATOM 5 CLP ALA 1 -1.674 1.466 1.595 1.00 1.00
ATOM 6 OL ALA 1 -0.991 2.041 2.377 1.00 1.00
ATOM 7 NL ALA 1 -1.178 0.640 0.664 1.00 1.00
ATOM 8 HL ALA 1 -1.829 0.190 0.106 1.00 1.00
ATOM 9 CA ALA 1 0.192 0.170 0.547 1.00 1.00
ATOM 10 HA ALA 1 0.347 -0.550 1.313 1.00 1.00
ATOM 11 CB ALA 1 0.333 -0.536 -0.821 1.00 1.00
ATOM 15 CRP ALA 1 1.325 1.194 0.686 1.00 1.00
ATOM 16 OR ALA 1 2.348 0.906 1.293 1.00 1.00
ATOM 17 NR ALA 1 1.165 2.398 0.103 1.00 1.00
ATOM 18 HR ALA 1 0.311 2.617 -0.339 1.00 1.00
ATOM 19 CR ALA 1 2.173 3.424 0.206 1.00 1.00
END
ATOM 1 CL ALA 1 -3.342 1.726 1.297 1.00 1.00
ATOM 5 CLP ALA 1 -1.882 1.644 1.449 1.00 1.00
ATOM 6 OL ALA 1 -1.296 2.423 2.124 1.00 1.00
ATOM 7 NL ALA 1 -1.259 0.684 0.740 1.00 1.00
ATOM 8 HL ALA 1 -1.839 0.091 0.256 1.00 1.00
ATOM 9 CA ALA 1 0.138 0.295 0.784 1.00 1.00
ATOM 10 HA ALA 1 0.267 -0.321 1.638 1.00 1.00
ATOM 11 CB ALA 1 0.437 -0.541 -0.481 1.00 1.00
ATOM 15 CRP ALA 1 1.207 1.385 0.899 1.00 1.00
ATOM 16 OR ALA 1 2.160 1.248 1.674 1.00 1.00
ATOM 17 NR ALA 1 1.092 2.478 0.129 1.00 1.00
ATOM 18 HR ALA 1 0.291 2.586 -0.440 1.00 1.00
ATOM 19 CR ALA 1 2.044 3.567 0.190 1.00 1.00
END
ATOM 1 CL ALA 1 -3.361 1.726 1.315 1.00 1.00
ATOM 5 CLP ALA 1 -1.890 1.687 1.423 1.00 1.00
ATOM 6 OL ALA 1 -1.302 2.522 2.029 1.00 1.00
ATOM 7 NL ALA 1 -1.285 0.691 0.757 1.00 1.00
ATOM 8 HL ALA 1 -1.865 0.049 0.326 1.00 1.00
ATOM 9 CA ALA 1 0.123 0.321 0.749 1.00 1.00
ATOM 10 HA ALA 1 0.270 -0.331 1.585 1.00 1.00
ATOM 11 CB ALA 1 0.408 -0.470 -0.534 1.00 1.00
ATOM 15 CRP ALA 1 1.192 1.410 0.900 1.00 1.00
ATOM 16 OR ALA 1 2.114 1.273 1.701 1.00 1.00
ATOM 17 NR ALA 1 1.111 2.493 0.112 1.00 1.00
ATOM 18 HR ALA 1 0.326 2.609 -0.490 1.00 1.00
ATOM 19 CR ALA 1 2.068 3.578 0.188 1.00 1.00
END
ATOM 1 CL ALA 1 -3.419 1.747 1.251 1.00 1.00
ATOM 5 CLP ALA 1 -1.947 1.630 1.371 1.00 1.00
ATOM 6 OL ALA 1 -1.331 2.379 2.060 1.00 1.00
ATOM 7 NL ALA 1 -1.380 0.668 0.616 1.00 1.00
ATOM 8 HL ALA 1 -1.992 0.115 0.104 1.00 1.00
ATOM 9 CA ALA 1 0.007 0.227 0.571 1.00 1.00
ATOM 10 HA ALA 1 0.086 -0.578 1.262 1.00 1.00
ATOM 11 CB ALA 1 0.288 -0.306 -0.835 1.00 1.00
ATOM 15 CRP ALA 1 1.132 1.190 0.974 1.00 1.00
ATOM 16 OR ALA 1 1.974 0.858 1.808 1.00 1.00
ATOM 17 NR ALA 1 1.199 2.390 0.352 1.00 1.00
ATOM 18 HR ALA 1 0.482 2.643 -0.277 1.00 1.00
ATOM 19 CR ALA 1 2.218 3.363 0.657 1.00 1.00
END
ATOM 1 CL ALA 1 -3.430 1.748 1.261 1.00 1.00
ATOM 5 CLP ALA 1 -1.958 1.650 1.340 1.00 1.00
ATOM 6 OL ALA 1 -1.333 2.471 1.961 1.00 1.00
ATOM 7 NL ALA 1 -1.392 0.653 0.642 1.00 1.00
ATOM 8 HL ALA 1 -2.018 0.061 0.177 1.00 1.00
ATOM 9 CA ALA 1 -0.005 0.219 0.569 1.00 1.00
ATOM 10 HA ALA 1 0.083 -0.615 1.230 1.00 1.00
ATOM 11 CB ALA 1 0.266 -0.275 -0.863 1.00 1.00
ATOM 15 CRP ALA 1 1.126 1.166 0.993 1.00 1.00
ATOM 16 OR ALA 1 1.918 0.834 1.868 1.00 1.00
ATOM 17 NR ALA 1 1.248 2.346 0.359 1.00 1.00
ATOM 18 HR ALA 1 0.548 2.609 -0.299 1.00 1.00
ATOM 19 CR ALA 1 2.271 3.308 0.675 1.00 1.00
END
ATOM 1 CL ALA 1 -3.438 1.702 1.306 1.00 1.00
ATOM 5 CLP ALA 1 -1.962 1.659 1.317 1.00 1.00
ATOM 6 OL ALA 1 -1.332 2.532 1.870 1.00 1.00
ATOM 7 NL ALA 1 -1.406 0.632 0.671 1.00 1.00
ATOM 8 HL ALA 1 -2.029 0.002 0.252 1.00 1.00
ATOM 9 CA ALA 1 -0.007 0.228 0.554 1.00 1.00
ATOM 10 HA ALA 1 0.103 -0.631 1.184 1.00 1.00
ATOM 11 CB ALA 1 0.255 -0.224 -0.899 1.00 1.00
ATOM 15 CRP ALA 1 1.124 1.169 1.002 1.00 1.00
ATOM 16 OR ALA 1 1.889 0.829 1.901 1.00 1.00
ATOM 17 NR ALA 1 1.265 2.342 0.365 1.00 1.00
ATOM 18 HR ALA 1 0.590 2.614 -0.306 1.00 1.00
ATOM 19 CR ALA 1 2.313 3.280 0.698 1.00 1.00
END
ATOM 1 CL ALA 1 -3.441 1.677 1.342 1.00 1.00
ATOM 5 CLP ALA 1 -1.971 1.666 1.304 1.00 1.00
ATOM 6 OL ALA 1 -1.348 2.594 1.774 1.00 1.00
ATOM 7 NL ALA 1 -1.408 0.602 0.696 1.00 1.00
ATOM 8 HL ALA 1 -2.050 -0.062 0.329 1.00 1.00
ATOM 9 CA ALA 1 -0.014 0.235 0.538 1.00 1.00
ATOM 10 HA ALA 1 0.114 -0.660 1.127 1.00 1.00
ATOM 11 CB ALA 1 0.223 -0.161 -0.935 1.00 1.00
ATOM 15 CRP ALA 1 1.115 1.153 1.020 1.00 1.00
ATOM 16 OR ALA 1 1.857 0.813 1.931 1.00 1.00
ATOM 17 NR ALA 1 1.290 2.335 0.385 1.00 1.00
ATOM 18 HR ALA 1 0.632 2.617 -0.298 1.00 1.00
ATOM 19 CR ALA 1 2.337 3.252 0.749 1.00 1.00
END
ATOM 1 CL ALA 1 -3.443 1.670 1.352 1.00 1.00
ATOM 5 CLP ALA 1 -1.973 1.670 1.295 1.00 1.00
ATOM 6 OL ALA 1 -1.351 2.609 1.744 1.00 1.00
ATOM 7 NL ALA 1 -1.409 0.597 0.704 1.00 1.00
ATOM 8 HL ALA 1 -2.050 -0.076 0.355 1.00 1.00
ATOM 9 CA ALA 1 -0.014 0.237 0.533 1.00 1.00
ATOM 10 HA ALA 1 0.119 -0.663 1.113 1.00 1.00
ATOM 11 CB ALA 1 0.217 -0.147 -0.945 1.00 1.00
ATOM 15 CRP ALA 1 1.115 1.152 1.023 1.00 1.00
ATOM 16 OR ALA 1 1.849 0.808 1.938 1.00 1.00
ATOM 17 NR ALA 1 1.296 2.334 0.388 1.00 1.00
ATOM 18 HR ALA 1 0.638 2.620 -0.293 1.00 1.00
ATOM 19 CR ALA 1 2.342 3.249 0.754 1.00 1.00
END
ATOM 1 CL ALA 1 -3.451 1.630 1.422 1.00 1.00
ATOM 5 CLP ALA 1 -1.983 1.689 1.248 1.00 1.00
ATOM 6 OL ALA 1 -1.374 2.689 1.550 1.00 1.00
ATOM 7 NL ALA 1 -1.421 0.569 0.756 1.00 1.00
ATOM 8 HL ALA 1 -2.045 -0.151 0.513 1.00 1.00
ATOM 9 CA ALA 1 -0.017 0.248 0.499 1.00 1.00
ATOM 10 HA ALA 1 0.149 -0.681 1.023 1.00 1.00
ATOM 11 CB ALA 1 0.171 -0.057 -0.999 1.00 1.00
ATOM 15 CRP ALA 1 1.111 1.147 1.033 1.00 1.00
ATOM 16 OR ALA 1 1.807 0.781 1.969 1.00 1.00
ATOM 17 NR ALA 1 1.327 2.329 0.410 1.00 1.00
ATOM 18 HR ALA 1 0.679 2.635 -0.277 1.00 1.00
ATOM 19 CR ALA 1 2.372 3.237 0.799 1.00 1.00
END
ATOM 1 CL ALA 1 -3.331 1.449 1.617 1.00 1.00
ATOM 5 CLP ALA 1 -1.868 1.399 1.408 1.00 1.00
ATOM 6 OL ALA 1 -1.169 2.255 1.904 1.00 1.00
ATOM 7 NL ALA 1 -1.424 0.371 0.676 1.00 1.00
ATOM 8 HL ALA 1 -2.118 -0.203 0.289 1.00 1.00
ATOM 9 CA ALA 1 -0.062 0.001 0.310 1.00 1.00
ATOM 10 HA ALA 1 -0.008 -1.054 0.497 1.00 1.00
ATOM 11 CB ALA 1 0.131 0.162 -1.216 1.00 1.00
ATOM 15 CRP ALA 1 1.142 0.546 1.099 1.00 1.00
ATOM 16 OR ALA 1 1.741 -0.171 1.894 1.00 1.00
ATOM 17 NR ALA 1 1.537 1.815 0.864 1.00 1.00
ATOM 18 HR ALA 1 0.963 2.391 0.297 1.00 1.00
ATOM 19 CR ALA 1 2.669 2.426 1.513 1.00 1.00
END
ATOM 1 CL ALA 1 -3.321 1.436 1.650 1.00 1.00
ATOM 5 CLP ALA 1 -1.870 1.422 1.372 1.00 1.00
ATOM 6 OL ALA 1 -1.182 2.323 1.789 1.00 1.00
ATOM 7 NL ALA 1 -1.422 0.347 0.697 1.00 1.00
ATOM 8 HL ALA 1 -2.106 -0.263 0.374 1.00 1.00
ATOM 9 CA ALA 1 -0.057 0.008 0.290 1.00 1.00
ATOM 10 HA ALA 1 0.002 -1.051 0.446 1.00 1.00
ATOM 11 CB ALA 1 0.113 0.213 -1.212 1.00 1.00
ATOM 15 CRP ALA 1 1.139 0.538 1.102 1.00 1.00
ATOM 16 OR ALA 1 1.724 -0.196 1.881 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.803 0.879 1.00 1.00
ATOM 18 HR ALA 1 0.972 2.397 0.326 1.00 1.00
ATOM 19 CR ALA 1 2.672 2.407 1.539 1.00 1.00
END
ATOM 1 CL ALA 1 -3.318 1.434 1.657 1.00 1.00
ATOM 5 CLP ALA 1 -1.871 1.426 1.363 1.00 1.00
ATOM 6 OL ALA 1 -1.186 2.341 1.756 1.00 1.00
ATOM 7 NL ALA 1 -1.422 0.343 0.704 1.00 1.00
ATOM 8 HL ALA 1 -2.101 -0.279 0.398 1.00 1.00
ATOM 9 CA ALA 1 -0.058 0.010 0.290 1.00 1.00
ATOM 10 HA ALA 1 0.005 -1.051 0.433 1.00 1.00
ATOM 11 CB ALA 1 0.109 0.227 -1.215 1.00 1.00
ATOM 15 CRP ALA 1 1.138 0.536 1.100 1.00 1.00
ATOM 16 OR ALA 1 1.723 -0.202 1.878 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.802 0.887 1.00 1.00
ATOM 18 HR ALA 1 0.970 2.398 0.335 1.00 1.00
ATOM 19 CR ALA 1 2.675 2.402 1.547 1.00 1.00
END
ATOM 1 CL ALA 1 -3.297 1.417 1.700 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.437 1.310 1.00 1.00
ATOM 6 OL ALA 1 -1.214 2.432 1.560 1.00 1.00
ATOM 7 NL ALA 1 -1.412 0.320 0.746 1.00 1.00
ATOM 8 HL ALA 1 -2.060 -0.372 0.544 1.00 1.00
ATOM 9 CA ALA 1 -0.065 0.025 0.282 1.00 1.00
ATOM 10 HA ALA 1 0.023 -1.051 0.357 1.00 1.00
ATOM 11 CB ALA 1 0.071 0.308 -1.213 1.00 1.00
ATOM 15 CRP ALA 1 1.141 0.510 1.103 1.00 1.00
ATOM 16 OR ALA 1 1.724 -0.245 1.863 1.00 1.00
ATOM 17 NR ALA 1 1.541 1.794 0.938 1.00 1.00
ATOM 18 HR ALA 1 0.957 2.397 0.401 1.00 1.00
ATOM 19 CR ALA 1 2.683 2.371 1.604 1.00 1.00
END
ATOM 1 CL ALA 1 -3.283 1.421 1.730 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.449 1.277 1.00 1.00
ATOM 6 OL ALA 1 -1.222 2.476 1.436 1.00 1.00
ATOM 7 NL ALA 1 -1.405 0.299 0.773 1.00 1.00
ATOM 8 HL ALA 1 -2.034 -0.422 0.640 1.00 1.00
ATOM 9 CA ALA 1 -0.063 0.028 0.272 1.00 1.00
ATOM 10 HA ALA 1 0.015 -1.050 0.307 1.00 1.00
ATOM 11 CB ALA 1 0.057 0.364 -1.214 1.00 1.00
ATOM 15 CRP ALA 1 1.134 0.492 1.093 1.00 1.00
ATOM 16 OR ALA 1 1.729 -0.288 1.825 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.779 0.976 1.00 1.00
ATOM 18 HR ALA 1 0.945 2.388 0.456 1.00 1.00
ATOM 19 CR ALA 1 2.682 2.335 1.653 1.00 1.00
END
ATOM 1 CL ALA 1 -3.265 1.435 1.760 1.00 1.00
ATOM 5 CLP ALA 1 -1.868 1.457 1.257 1.00 1.00
ATOM 6 OL ALA 1 -1.229 2.500 1.343 1.00 1.00
ATOM 7 NL ALA 1 -1.398 0.292 0.802 1.00 1.00
ATOM 8 HL ALA 1 -2.014 -0.454 0.728 1.00 1.00
ATOM 9 CA ALA 1 -0.067 0.024 0.264 1.00 1.00
ATOM 10 HA ALA 1 0.011 -1.049 0.257 1.00 1.00
ATOM 11 CB ALA 1 0.028 0.426 -1.206 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.464 1.092 1.00 1.00
ATOM 16 OR ALA 1 1.748 -0.346 1.781 1.00 1.00
ATOM 17 NR ALA 1 1.532 1.754 1.029 1.00 1.00
ATOM 18 HR ALA 1 0.931 2.385 0.536 1.00 1.00
ATOM 19 CR ALA 1 2.676 2.280 1.721 1.00 1.00
END
ATOM 1 CL ALA 1 -3.236 1.453 1.772 1.00 1.00
ATOM 5 CLP ALA 1 -1.865 1.473 1.217 1.00 1.00
ATOM 6 OL ALA 1 -1.244 2.522 1.222 1.00 1.00
ATOM 7 NL ALA 1 -1.388 0.292 0.824 1.00 1.00
ATOM 8 HL ALA 1 -1.982 -0.485 0.827 1.00 1.00
ATOM 9 CA ALA 1 -0.066 0.031 0.248 1.00 1.00
ATOM 10 HA ALA 1 0.018 -1.048 0.230 1.00 1.00
ATOM 11 CB ALA 1 0.011 0.464 -1.213 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.452 1.088 1.00 1.00
ATOM 16 OR ALA 1 1.767 -0.373 1.737 1.00 1.00
ATOM 17 NR ALA 1 1.517 1.749 1.061 1.00 1.00
ATOM 18 HR ALA 1 0.906 2.387 0.586 1.00 1.00
ATOM 19 CR ALA 1 2.660 2.262 1.754 1.00 1.00
END
ATOM 1 CL ALA 1 -3.225 1.461 1.784 1.00 1.00
ATOM 5 CLP ALA 1 -1.878 1.466 1.191 1.00 1.00
ATOM 6 OL ALA 1 -1.276 2.527 1.106 1.00 1.00
ATOM 7 NL ALA 1 -1.375 0.274 0.839 1.00 1.00
ATOM 8 HL ALA 1 -1.947 -0.517 0.921 1.00 1.00
ATOM 9 CA ALA 1 -0.077 0.024 0.236 1.00 1.00
ATOM 10 HA ALA 1 0.009 -1.048 0.194 1.00 1.00
ATOM 11 CB ALA 1 -0.004 0.503 -1.214 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.436 1.066 1.00 1.00
ATOM 16 OR ALA 1 1.800 -0.403 1.678 1.00 1.00
ATOM 17 NR ALA 1 1.483 1.736 1.091 1.00 1.00
ATOM 18 HR ALA 1 0.861 2.388 0.647 1.00 1.00
ATOM 19 CR ALA 1 2.642 2.246 1.792 1.00 1.00
END
ATOM 1 CL ALA 1 -3.212 1.465 1.797 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.470 1.168 1.00 1.00
ATOM 6 OL ALA 1 -1.286 2.526 1.008 1.00 1.00
ATOM 7 NL ALA 1 -1.363 0.265 0.860 1.00 1.00
ATOM 8 HL ALA 1 -1.914 -0.534 1.016 1.00 1.00
ATOM 9 CA ALA 1 -0.074 0.012 0.232 1.00 1.00
ATOM 10 HA ALA 1 0.001 -1.058 0.173 1.00 1.00
ATOM 11 CB ALA 1 -0.020 0.528 -1.210 1.00 1.00
ATOM 15 CRP ALA 1 1.147 0.408 1.060 1.00 1.00
ATOM 16 OR ALA 1 1.827 -0.445 1.625 1.00 1.00
ATOM 17 NR ALA 1 1.461 1.721 1.140 1.00 1.00
ATOM 18 HR ALA 1 0.821 2.361 0.731 1.00 1.00
ATOM 19 CR ALA 1 2.614 2.214 1.845 1.00 1.00
END
ATOM 1 CL ALA 1 -3.185 1.487 1.790 1.00 1.00
ATOM 5 CLP ALA 1 -1.865 1.480 1.139 1.00 1.00
ATOM 6 OL ALA 1 -1.293 2.532 0.896 1.00 1.00
ATOM 7 NL ALA 1 -1.349 0.268 0.862 1.00 1.00
ATOM 8 HL ALA 1 -1.881 -0.527 1.095 1.00 1.00
ATOM 9 CA ALA 1 -0.065 0.013 0.226 1.00 1.00
ATOM 10 HA ALA 1 -0.006 -1.063 0.151 1.00 1.00
ATOM 11 CB ALA 1 -0.019 0.539 -1.224 1.00 1.00
ATOM 15 CRP ALA 1 1.170 0.398 1.031 1.00 1.00
ATOM 16 OR ALA 1 1.871 -0.463 1.540 1.00 1.00
ATOM 17 NR ALA 1 1.447 1.706 1.159 1.00 1.00
ATOM 18 HR ALA 1 0.788 2.362 0.800 1.00 1.00
ATOM 19 CR ALA 1 2.602 2.205 1.868 1.00 1.00
END
ATOM 1 CL ALA 1 -3.257 1.605 1.105 1.00 1.00
ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00
ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00
ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00
ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00
ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00
ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00
ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00
ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00
ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00
ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00
ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00
ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00
END
FIXED
regtest/basic/rt39/config
+ 1
− 1
View file @ 44acdf79
type=driver
arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb "
extra_files="../../trajectories/diala_traj_nm.xyz"
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