ATOM_i ATOM_j LOW_BNDS UP_BNDS WIDTH MARDI_DST MODEL_DST HA 1 M 1 2.420 2.444 0.025 2.432 2.432 QB 1 M 1 3.194 3.233 0.039 3.214 3.199 QB 1 HA 1 2.271 2.290 0.018 2.280 2.280 HG1 1 M 1 3.286 3.396 0.111 3.338 3.338 HG1 1 HA 1 3.684 4.235 0.551 3.932 3.929 HG1 1 QB 1 2.561 2.591 0.029 2.576 2.576 HG2 1 M 1 3.936 4.248 0.312 4.072 4.071 HG2 1 HA 1 3.493 3.966 0.474 3.704 3.704 HG2 1 QB 1 2.587 2.619 0.031 2.603 2.603 HD1 1 QB 1 3.542 3.709 0.167 3.619 3.619 HD1 1 HG1 1 2.442 2.484 0.042 2.462 2.462 HD1 1 HG2 1 2.488 2.534 0.045 2.510 2.510 HD2 1 HA 1 4.225 5.539 1.315 4.766 4.765 HD2 1 QB 1 2.720 2.766 0.046 2.743 2.743 HD2 1 HG1 1 3.006 3.104 0.098 3.055 3.055 HD2 1 HG2 1 2.453 2.498 0.045 2.475 2.475 HE 1 M 1 4.743 6.465 1.722 5.299 5.303 HE 1 HA 1 4.367 5.770 1.403 4.949 4.942 HE 1 QB 1 2.682 2.723 0.041 2.702 2.702 HE 1 HG1 1 3.288 3.584 0.296 3.424 3.424 HE 1 HG2 1 3.734 4.160 0.426 3.935 3.934 HE 1 HD1 1 2.842 2.929 0.087 2.884 2.884 HE 1 HD2 1 2.315 2.346 0.031 2.330 2.330 HH11 1 QB 1 4.629 5.764 1.135 5.068 5.067 HH11 1 HG1 1 3.313 3.431 0.117 3.373 3.373 HH11 1 HG2 1 4.596 5.188 0.592 4.896 4.897 HH11 1 HD1 1 3.475 3.548 0.074 3.515 3.515 HH11 1 HD2 1 4.542 5.038 0.496 4.798 4.801 HH11 1 HE 1 3.698 4.193 0.495 3.924 3.925 HH12 1 M 1 4.728 6.478 1.750 5.289 5.292 HH12 1 QB 1 4.049 4.522 0.474 4.245 4.246 HH12 1 HG1 1 2.253 2.284 0.031 2.269 2.269 HH12 1 HG2 1 3.396 3.541 0.146 3.470 3.469 HH12 1 HD1 1 2.010 2.025 0.015 2.017 2.017 HH12 1 HD2 1 3.464 3.572 0.108 3.521 3.521 HH12 1 HE 1 3.300 3.611 0.311 3.442 3.442 HH12 1 HH11 1 1.643 1.647 0.004 1.645 1.645 HH21 1 QB 1 4.658 5.859 1.201 5.119 5.119 HH21 1 HG1 1 4.026 5.420 1.395 4.573 4.567 HH21 1 HD1 1 4.122 5.146 1.024 4.561 4.558 HH21 1 HE 1 3.269 3.342 0.073 3.308 3.308 HH21 1 HH11 1 2.310 2.345 0.035 2.327 2.327 HH21 1 HH12 1 3.350 3.487 0.137 3.419 3.420 HH22 1 QB 1 4.144 4.674 0.530 4.363 4.362 HH22 1 HG1 1 4.013 5.530 1.517 4.595 4.595 HH22 1 HD1 1 3.919 4.768 0.849 4.286 4.287 HH22 1 HD2 1 4.068 4.661 0.593 4.348 4.344 HH22 1 HE 1 2.125 2.142 0.017 2.134 2.134 HH22 1 HH11 1 3.375 3.506 0.131 3.442 3.441 HH22 1 HH12 1 3.713 4.089 0.375 3.893 3.895 HH22 1 HH21 1 1.643 1.647 0.003 1.645 1.645 HA 2 M 1 4.445 6.342 1.896 5.013 5.015 HA 2 HA 1 3.819 4.946 1.127 4.268 4.270 HA 2 HG2 1 3.781 5.672 1.891 4.432 4.436 HB1 2 HA 1 4.294 6.090 1.795 4.984 4.991 HB1 2 HA 2 2.995 3.101 0.106 3.047 3.047 HB2 2 HA 2 2.400 2.436 0.035 2.418 2.418 HG1 2 HA 1 4.051 4.395 0.345 4.226 4.225 HG1 2 QB 1 4.976 6.187 1.210 5.461 5.457 HG1 2 HA 2 3.824 4.373 0.548 4.077 4.076 HG1 2 HB1 2 2.295 2.325 0.030 2.309 2.309 HG1 2 HB2 2 2.736 2.792 0.056 2.764 2.764 HG2 2 HA 1 3.964 4.233 0.269 4.103 4.100 HG2 2 HA 2 3.205 3.445 0.241 3.317 3.317 HG2 2 HB1 2 2.947 3.016 0.070 2.982 2.982 HG2 2 HB2 2 2.294 2.323 0.029 2.308 2.308 HD1 2 M 1 4.352 4.770 0.419 4.528 4.529 HD1 2 HA 1 2.175 2.193 0.017 2.184 2.184 HD1 2 QB 1 3.168 3.226 0.058 3.196 3.196 HD1 2 HG2 1 3.679 4.562 0.883 4.041 4.040 HD1 2 HD2 1 4.095 5.707 1.612 4.712 4.712 HD1 2 HA 2 3.670 4.431 0.761 3.992 3.993 HD1 2 HB1 2 3.190 3.458 0.268 3.313 3.312 HD1 2 HB2 2 3.807 4.336 0.529 4.051 4.052 HD1 2 HG1 2 2.275 2.306 0.030 2.290 2.290 HD1 2 HG2 2 2.918 2.990 0.071 2.954 2.954 HD2 2 M 1 3.790 3.982 0.193 3.877 3.877 HD2 2 HA 1 1.886 1.895 0.008 1.890 1.890 HD2 2 QB 1 3.880 4.022 0.142 3.946 3.947 HD2 2 HG2 1 4.180 5.857 1.677 4.824 4.831 HD2 2 HA 2 3.374 3.845 0.471 3.579 3.580 HD2 2 HB1 2 3.761 4.284 0.523 4.001 4.001 HD2 2 HB2 2 3.727 4.214 0.486 3.952 3.951 HD2 2 HG1 2 2.768 2.829 0.062 2.798 2.798 HD2 2 HG2 2 2.273 2.303 0.030 2.288 2.288 H 3 HA 2 2.202 2.219 0.017 2.211 2.211 H 3 HB1 2 3.364 3.684 0.320 3.512 3.512 H 3 HB2 2 3.128 3.322 0.194 3.219 3.219 HA 3 HG2 1 3.692 5.006 1.313 4.185 4.184 HA 3 HA 2 3.952 4.812 0.860 4.324 4.324 HA 3 H 3 2.748 2.825 0.078 2.785 2.785 QB 3 HA 2 4.811 5.454 0.644 5.094 5.096 QB 3 H 3 2.876 2.904 0.028 2.890 2.890 QB 3 HA 3 2.712 2.751 0.039 2.731 2.731 H 4 HA 2 3.839 4.528 0.689 4.145 4.145 H 4 HB1 2 2.802 2.912 0.111 2.854 2.854 H 4 HB2 2 3.342 3.618 0.277 3.471 3.471 H 4 H 3 2.746 2.828 0.083 2.785 2.785 H 4 HA 3 3.386 3.746 0.361 3.550 3.550 H 4 QB 3 2.998 3.064 0.066 3.030 3.030 HA 4 QB 3 3.871 4.559 0.688 4.130 4.131 HA 4 H 4 2.771 2.860 0.089 2.814 2.813 HB1 4 H 4 3.552 3.790 0.238 3.669 3.669 HB1 4 HA 4 2.297 2.321 0.024 2.309 2.309 HB2 4 HB1 2 3.901 5.460 1.558 4.482 4.482 HB2 4 QB 3 4.208 5.445 1.237 4.646 4.648 HB2 4 H 4 2.579 2.639 0.060 2.608 2.608 HB2 4 HA 4 2.316 2.341 0.025 2.328 2.328 RD 4 HB1 2 3.052 3.273 0.221 3.149 3.149 RD 4 HB2 2 3.962 4.271 0.309 4.096 4.096 RD 4 HG1 2 4.016 5.535 1.519 4.510 4.505 RD 4 H 3 4.729 6.816 2.087 5.433 5.433 RD 4 QB 3 5.277 7.416 2.138 5.935 5.939 RD 4 H 4 2.982 3.071 0.089 3.024 3.024 RD 4 HA 4 3.465 3.773 0.308 3.597 3.596 RD 4 HB1 4 2.246 2.279 0.033 2.262 2.262 RD 4 HB2 4 2.259 2.282 0.023 2.270 2.270 HE1 4 HB1 2 3.753 4.891 1.138 4.200 4.201 HE1 4 HG1 2 3.591 4.295 0.704 3.889 3.889 HE1 4 HB1 4 4.121 5.789 1.668 4.756 4.755 HE2 4 HB1 2 3.216 3.428 0.212 3.316 3.316 HE2 4 HB2 2 2.812 2.919 0.108 2.863 2.863 HE2 4 HG1 2 3.313 3.634 0.320 3.460 3.460 HE2 4 HG2 2 3.488 3.915 0.427 3.681 3.680 HE2 4 H 4 4.029 5.571 1.542 4.619 4.618 HE2 4 HB2 4 4.102 5.385 1.283 4.624 4.621 HZ 4 HB1 2 3.528 4.019 0.491 3.747 3.746 HZ 4 HB2 2 3.835 4.575 0.740 4.159 4.159 HZ 4 HG1 2 2.706 2.793 0.087 2.747 2.747 HZ 4 HG2 2 3.702 4.070 0.367 3.878 3.877 HZ 4 HD1 2 4.231 5.864 1.633 4.868 4.863 H 5 HG2 1 3.863 5.148 1.285 4.363 4.363 H 5 HD2 1 4.298 5.494 1.197 4.808 4.810 H 5 HB1 2 2.968 3.146 0.179 3.050 3.050 H 5 HB2 2 4.228 5.110 0.882 4.625 4.629 H 5 H 3 3.851 5.043 1.191 4.323 4.320 H 5 HA 3 3.536 4.118 0.582 3.789 3.788 H 5 H 4 2.712 2.787 0.076 2.748 2.748 H 5 HA 4 3.225 3.514 0.289 3.357 3.356 H 5 HB1 4 3.733 4.651 0.918 4.110 4.110 H 5 HB2 4 3.853 4.783 0.930 4.242 4.241 H 5 RD 4 3.450 3.775 0.325 3.587 3.587 HA 5 HD2 1 4.327 5.646 1.320 4.879 4.879 HA 5 RD 4 4.561 4.788 0.227 4.672 4.672 HA 5 HE1 4 3.841 5.075 1.234 4.324 4.322 HA 5 H 5 2.784 2.869 0.085 2.825 2.825 HB1 5 QB 1 3.934 4.236 0.302 4.066 4.065 HB1 5 HG1 1 4.074 4.609 0.534 4.331 4.331 HB1 5 HG2 1 2.718 2.827 0.108 2.769 2.769 HB1 5 HD1 1 3.281 3.464 0.183 3.371 3.371 HB1 5 HD2 1 2.395 2.435 0.041 2.414 2.415 HB1 5 HE 1 4.275 5.218 0.942 4.697 4.695 HB1 5 HB1 2 3.775 5.351 1.576 4.346 4.347 HB1 5 HD1 2 3.873 4.975 1.102 4.319 4.320 HB1 5 HA 3 3.818 5.493 1.675 4.420 4.419 HB1 5 H 4 4.199 6.144 1.945 4.918 4.917 HB1 5 H 5 2.398 2.435 0.037 2.416 2.416 HB1 5 HA 5 2.987 3.097 0.110 3.041 3.040 HB2 5 QB 1 4.278 4.737 0.459 4.476 4.474 HB2 5 HG2 1 3.863 4.286 0.422 4.067 4.066 HB2 5 HD1 1 3.758 4.027 0.269 3.893 3.892 HB2 5 HD2 1 2.466 2.513 0.047 2.489 2.489 HB2 5 HE 1 4.006 4.889 0.884 4.389 4.392 HB2 5 HD1 2 4.287 5.757 1.470 4.882 4.888 HB2 5 H 5 3.473 3.653 0.179 3.564 3.563 HB2 5 HA 5 2.484 2.526 0.042 2.504 2.504 HG 5 HA 1 3.571 3.823 0.252 3.695 3.696 HG 5 QB 1 3.065 3.090 0.025 3.077 3.077 HG 5 HG1 1 4.443 5.323 0.880 4.851 4.850 HG 5 HG2 1 3.444 3.833 0.389 3.621 3.622 HG 5 HD1 1 4.330 5.287 0.956 4.760 4.758 HG 5 HD2 1 3.060 3.258 0.198 3.152 3.152 HG 5 HE 1 4.061 4.970 0.909 4.457 4.455 HG 5 HB1 2 3.583 4.384 0.801 3.912 3.914 HG 5 HG1 2 3.482 3.875 0.393 3.662 3.662 HG 5 HG2 2 4.423 5.582 1.159 4.930 4.932 HG 5 HD1 2 2.278 2.306 0.028 2.292 2.292 HG 5 HD2 2 3.929 4.134 0.205 4.038 4.037 HG 5 H 5 3.591 4.167 0.575 3.844 3.844 HG 5 HA 5 3.665 4.300 0.635 3.942 3.941 HG 5 HB1 5 2.646 2.714 0.068 2.679 2.679 HG 5 HB2 5 2.647 2.713 0.066 2.678 2.678 H 6 HA 3 3.506 4.010 0.504 3.728 3.729 H 6 H 4 3.882 5.029 1.147 4.343 4.341 H 6 HA 4 3.394 3.849 0.455 3.595 3.595 H 6 H 5 2.528 2.575 0.046 2.551 2.551 H 6 HA 5 3.314 3.633 0.318 3.460 3.460 H 6 HB1 5 2.959 3.126 0.166 3.036 3.037 H 6 HB2 5 3.718 4.242 0.523 3.957 3.956 HA 6 HA 5 3.947 5.867 1.920 4.626 4.624 HA 6 HB1 5 3.870 5.400 1.530 4.440 4.442 HA 6 HB2 5 3.867 5.523 1.656 4.470 4.470 HA 6 H 6 2.859 2.968 0.109 2.911 2.911 HB1 6 HA 3 3.812 5.028 1.216 4.288 4.290 HB1 6 H 6 2.612 2.677 0.065 2.643 2.643 HB1 6 HA 6 2.989 3.090 0.101 3.039 3.039 HB2 6 H 6 3.576 3.834 0.258 3.703 3.703 HB2 6 HA 6 2.408 2.442 0.035 2.425 2.425 HG 6 HG2 1 3.644 4.803 1.159 4.088 4.088 HG 6 HD1 1 3.575 4.389 0.814 3.908 3.908 HG 6 HD2 1 3.968 5.513 1.545 4.553 4.554 HG 6 HA 3 2.986 3.144 0.158 3.060 3.060 HG 6 H 5 3.761 4.409 0.648 4.047 4.046 HG 6 HB1 5 3.313 3.748 0.436 3.503 3.503 HG 6 HB2 5 4.155 5.567 1.412 4.720 4.725 HG 6 H 6 2.320 2.346 0.026 2.333 2.333 HG 6 HA 6 3.137 3.329 0.192 3.228 3.228 HG 6 HB1 6 2.444 2.485 0.041 2.464 2.464 HG 6 HB2 6 2.989 3.098 0.109 3.042 3.042 MD1 6 HD1 1 4.617 6.599 1.982 5.221 5.224 MD1 6 HA 3 4.000 4.431 0.432 4.178 4.178 MD1 6 QB 3 5.431 7.859 2.428 6.096 6.094 MD1 6 H 6 4.328 4.929 0.601 4.562 4.563 MD1 6 HA 6 4.337 5.018 0.681 4.593 4.594 MD1 6 HB1 6 2.988 3.046 0.058 3.016 3.016 MD1 6 HB2 6 2.961 3.017 0.056 2.988 2.988 MD2 6 HG1 1 4.671 5.729 1.058 5.049 5.051 MD2 6 HG2 1 4.306 5.083 0.777 4.586 4.585 MD2 6 HD1 1 2.957 3.019 0.062 2.987 2.987 MD2 6 HD2 1 3.930 4.182 0.253 4.042 4.042 MD2 6 HH12 1 3.972 4.328 0.356 4.123 4.124 MD2 6 HA 3 4.684 6.482 1.798 5.252 5.255 MD2 6 HB1 5 3.994 4.436 0.441 4.175 4.175 MD2 6 HB2 5 4.412 5.216 0.804 4.703 4.703 MD2 6 H 6 3.818 4.055 0.237 3.924 3.924 MD2 6 HA 6 2.828 2.858 0.030 2.842 2.843 MD2 6 HB1 6 3.744 3.961 0.218 3.842 3.843 MD2 6 HB2 6 3.119 3.205 0.086 3.160 3.160 H 7 HA 4 3.351 3.571 0.219 3.457 3.457 H 7 HB1 4 4.052 5.520 1.468 4.623 4.625 H 7 H 5 3.820 4.713 0.893 4.195 4.193 H 7 HA 5 3.545 4.169 0.623 3.813 3.812 H 7 H 6 2.573 2.627 0.054 2.599 2.599 H 7 HA 6 3.247 3.540 0.293 3.381 3.381 H 7 HB1 6 3.313 3.693 0.380 3.482 3.482 H 7 HB2 6 3.905 4.849 0.944 4.303 4.301 H 7 HG 6 4.160 5.253 1.093 4.625 4.621 HA 7 HB1 6 3.748 5.249 1.501 4.297 4.298 HA 7 H 7 2.848 2.962 0.114 2.902 2.902 HB1 7 HA 4 4.136 4.960 0.824 4.506 4.503 HB1 7 H 7 2.632 2.697 0.065 2.663 2.663 HB1 7 HA 7 3.013 3.128 0.115 3.069 3.069 HB2 7 H 7 3.510 3.750 0.240 3.628 3.627 HB2 7 HA 7 2.456 2.498 0.042 2.476 2.476 HG1 7 HA 4 3.401 3.523 0.122 3.464 3.464 HG1 7 HB1 4 4.058 4.959 0.901 4.451 4.449 HG1 7 H 7 3.408 3.517 0.109 3.465 3.465 HG1 7 HA 7 3.062 3.243 0.181 3.147 3.147 HG1 7 HB1 7 2.959 3.039 0.079 2.999 2.999 HG1 7 HB2 7 2.341 2.374 0.034 2.357 2.357 HG2 7 H 4 4.324 5.921 1.597 4.961 4.958 HG2 7 HA 4 2.187 2.208 0.021 2.197 2.197 HG2 7 HB1 4 3.155 3.384 0.229 3.262 3.262 HG2 7 HB2 4 3.905 4.360 0.455 4.123 4.123 HG2 7 H 5 3.988 5.780 1.792 4.641 4.638 HG2 7 H 6 3.622 4.171 0.549 3.867 3.867 HG2 7 HB1 6 3.893 5.898 2.005 4.586 4.589 HG2 7 H 7 2.163 2.181 0.018 2.172 2.172 HG2 7 HA 7 3.303 3.584 0.281 3.434 3.433 HG2 7 HB1 7 2.488 2.537 0.049 2.511 2.511 HG2 7 HB2 7 2.959 3.048 0.089 3.003 3.003 HA 8 HA 7 3.869 5.271 1.402 4.403 4.405