USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.002 9.914 -2.512 1.00 0.00 N ATOM 2 CA GLY A 1 -2.611 9.452 -1.231 1.00 0.00 C ATOM 3 C GLY A 1 -3.153 8.033 -1.407 1.00 0.00 C ATOM 4 O GLY A 1 -4.339 7.794 -1.299 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.633 10.879 -2.393 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.224 9.276 -2.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.723 9.909 -3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.867 9.473 -0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.415 10.126 -0.934 1.00 0.00 H new ATOM 8 N CYS A 2 -2.295 7.091 -1.681 1.00 0.00 N ATOM 9 CA CYS A 2 -2.758 5.686 -1.868 1.00 0.00 C ATOM 10 C CYS A 2 -2.781 4.949 -0.526 1.00 0.00 C ATOM 11 O CYS A 2 -3.544 4.026 -0.325 1.00 0.00 O ATOM 12 CB CYS A 2 -1.731 5.060 -2.811 1.00 0.00 C ATOM 13 SG CYS A 2 -2.290 3.414 -3.311 1.00 0.00 S ATOM 0 H CYS A 2 -1.290 7.233 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.770 5.632 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.596 5.692 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.762 4.991 -2.316 1.00 0.00 H new ATOM 18 N CYS A 3 -1.947 5.349 0.395 1.00 0.00 N ATOM 19 CA CYS A 3 -1.919 4.672 1.724 1.00 0.00 C ATOM 20 C CYS A 3 -3.325 4.618 2.325 1.00 0.00 C ATOM 21 O CYS A 3 -3.669 3.703 3.048 1.00 0.00 O ATOM 22 CB CYS A 3 -1.000 5.538 2.586 1.00 0.00 C ATOM 23 SG CYS A 3 0.555 4.660 2.882 1.00 0.00 S ATOM 0 H CYS A 3 -1.283 6.116 0.285 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.567 3.643 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.805 6.487 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.485 5.770 3.534 1.00 0.00 H new ATOM 28 N SER A 4 -4.139 5.592 2.033 1.00 0.00 N ATOM 29 CA SER A 4 -5.523 5.605 2.588 1.00 0.00 C ATOM 30 C SER A 4 -6.212 4.259 2.345 1.00 0.00 C ATOM 31 O SER A 4 -7.127 3.885 3.052 1.00 0.00 O ATOM 32 CB SER A 4 -6.232 6.715 1.824 1.00 0.00 C ATOM 33 OG SER A 4 -6.978 7.510 2.736 1.00 0.00 O ATOM 0 H SER A 4 -3.906 6.383 1.432 1.00 0.00 H new ATOM 0 HA SER A 4 -5.536 5.770 3.665 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.504 7.332 1.297 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.894 6.288 1.070 1.00 0.00 H new ATOM 0 HG SER A 4 -7.434 8.227 2.248 1.00 0.00 H new ATOM 39 N ASP A 5 -5.782 3.529 1.353 1.00 0.00 N ATOM 40 CA ASP A 5 -6.418 2.211 1.069 1.00 0.00 C ATOM 41 C ASP A 5 -5.610 1.084 1.718 1.00 0.00 C ATOM 42 O ASP A 5 -4.716 1.321 2.506 1.00 0.00 O ATOM 43 CB ASP A 5 -6.394 2.079 -0.453 1.00 0.00 C ATOM 44 CG ASP A 5 -7.364 3.089 -1.069 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.854 3.933 -0.337 1.00 0.00 O ATOM 46 OD2 ASP A 5 -7.602 3.001 -2.262 1.00 0.00 O ATOM 0 H ASP A 5 -5.019 3.787 0.727 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.431 2.147 1.467 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.385 2.253 -0.828 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.673 1.067 -0.745 1.00 0.00 H new ATOM 51 N VAL A 6 -5.919 -0.143 1.395 1.00 0.00 N ATOM 52 CA VAL A 6 -5.170 -1.286 1.993 1.00 0.00 C ATOM 53 C VAL A 6 -4.259 -1.924 0.943 1.00 0.00 C ATOM 54 O VAL A 6 -3.171 -2.377 1.240 1.00 0.00 O ATOM 55 CB VAL A 6 -6.247 -2.274 2.435 1.00 0.00 C ATOM 56 CG1 VAL A 6 -5.585 -3.524 3.017 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.132 -1.624 3.500 1.00 0.00 C ATOM 0 H VAL A 6 -6.658 -0.404 0.742 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.534 -0.976 2.822 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.858 -2.552 1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.354 -4.229 3.333 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.955 -3.989 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.974 -3.246 3.875 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.900 -2.330 3.815 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.522 -1.345 4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.605 -0.734 3.086 1.00 0.00 H new ATOM 67 N ARG A 7 -4.698 -1.964 -0.284 1.00 0.00 N ATOM 68 CA ARG A 7 -3.865 -2.572 -1.359 1.00 0.00 C ATOM 69 C ARG A 7 -2.515 -1.860 -1.441 1.00 0.00 C ATOM 70 O ARG A 7 -1.571 -2.360 -2.020 1.00 0.00 O ATOM 71 CB ARG A 7 -4.663 -2.354 -2.645 1.00 0.00 C ATOM 72 CG ARG A 7 -5.817 -3.357 -2.704 1.00 0.00 C ATOM 73 CD ARG A 7 -5.685 -4.214 -3.965 1.00 0.00 C ATOM 74 NE ARG A 7 -4.421 -4.979 -3.777 1.00 0.00 N ATOM 75 CZ ARG A 7 -4.391 -6.010 -2.975 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.470 -6.385 -2.343 1.00 0.00 N ATOM 77 NH2 ARG A 7 -3.277 -6.669 -2.808 1.00 0.00 N ATOM 0 H ARG A 7 -5.601 -1.601 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.660 -3.627 -1.179 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.050 -1.336 -2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.015 -2.477 -3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.807 -3.991 -1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.771 -2.830 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.538 -4.883 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.643 -3.595 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.577 -4.697 -4.275 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.342 -5.872 -2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.441 -7.191 -1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.434 -6.379 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.250 -7.474 -2.183 1.00 0.00 H new ATOM 91 N CYS A 8 -2.418 -0.693 -0.869 1.00 0.00 N ATOM 92 CA CYS A 8 -1.132 0.055 -0.918 1.00 0.00 C ATOM 93 C CYS A 8 -0.346 -0.142 0.383 1.00 0.00 C ATOM 94 O CYS A 8 -0.256 0.749 1.203 1.00 0.00 O ATOM 95 CB CYS A 8 -1.542 1.518 -1.080 1.00 0.00 C ATOM 96 SG CYS A 8 -0.853 2.174 -2.620 1.00 0.00 S ATOM 0 H CYS A 8 -3.174 -0.225 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.486 -0.285 -1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.629 1.603 -1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.185 2.102 -0.232 1.00 0.00 H new ATOM 101 N ARG A 9 0.227 -1.299 0.574 1.00 0.00 N ATOM 102 CA ARG A 9 1.011 -1.543 1.821 1.00 0.00 C ATOM 103 C ARG A 9 2.407 -0.936 1.676 1.00 0.00 C ATOM 104 O ARG A 9 2.849 -0.160 2.499 1.00 0.00 O ATOM 105 CB ARG A 9 1.107 -3.068 1.960 1.00 0.00 C ATOM 106 CG ARG A 9 -0.208 -3.722 1.524 1.00 0.00 C ATOM 107 CD ARG A 9 0.015 -4.481 0.215 1.00 0.00 C ATOM 108 NE ARG A 9 0.529 -5.816 0.631 1.00 0.00 N ATOM 109 CZ ARG A 9 0.734 -6.748 -0.261 1.00 0.00 C ATOM 110 NH1 ARG A 9 0.479 -6.520 -1.521 1.00 0.00 N ATOM 111 NH2 ARG A 9 1.192 -7.911 0.109 1.00 0.00 N ATOM 0 H ARG A 9 0.187 -2.084 -0.076 1.00 0.00 H new ATOM 0 HA ARG A 9 0.542 -1.091 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.929 -3.445 1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.328 -3.333 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.562 -4.404 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.979 -2.963 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.912 -4.573 -0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.730 -3.964 -0.425 1.00 0.00 H new ATOM 0 HE ARG A 9 0.721 -6.003 1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.118 -5.611 -1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.641 -7.250 -2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.389 -8.092 1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.353 -8.640 -0.586 1.00 0.00 H new ATOM 125 N TYR A 10 3.101 -1.285 0.628 1.00 0.00 N ATOM 126 CA TYR A 10 4.467 -0.731 0.413 1.00 0.00 C ATOM 127 C TYR A 10 4.369 0.715 -0.080 1.00 0.00 C ATOM 128 O TYR A 10 3.391 1.391 0.161 1.00 0.00 O ATOM 129 CB TYR A 10 5.081 -1.625 -0.665 1.00 0.00 C ATOM 130 CG TYR A 10 5.174 -3.038 -0.151 1.00 0.00 C ATOM 131 CD1 TYR A 10 4.086 -3.905 -0.295 1.00 0.00 C ATOM 132 CD2 TYR A 10 6.349 -3.482 0.466 1.00 0.00 C ATOM 133 CE1 TYR A 10 4.172 -5.218 0.178 1.00 0.00 C ATOM 134 CE2 TYR A 10 6.435 -4.795 0.939 1.00 0.00 C ATOM 135 CZ TYR A 10 5.347 -5.664 0.796 1.00 0.00 C ATOM 136 OH TYR A 10 5.432 -6.959 1.264 1.00 0.00 O ATOM 0 H TYR A 10 2.779 -1.933 -0.091 1.00 0.00 H new ATOM 0 HA TYR A 10 5.065 -0.719 1.324 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.472 -1.594 -1.568 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.071 -1.259 -0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.180 -3.561 -0.771 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.188 -2.811 0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.332 -5.888 0.067 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.341 -5.139 1.415 1.00 0.00 H new ATOM 0 HH TYR A 10 6.315 -7.105 1.664 1.00 0.00 H new ATOM 146 N ARG A 11 5.378 1.189 -0.765 1.00 0.00 N ATOM 147 CA ARG A 11 5.353 2.597 -1.283 1.00 0.00 C ATOM 148 C ARG A 11 3.947 2.982 -1.759 1.00 0.00 C ATOM 149 O ARG A 11 3.595 2.793 -2.908 1.00 0.00 O ATOM 150 CB ARG A 11 6.343 2.649 -2.461 1.00 0.00 C ATOM 151 CG ARG A 11 6.496 1.276 -3.139 1.00 0.00 C ATOM 152 CD ARG A 11 5.122 0.673 -3.451 1.00 0.00 C ATOM 153 NE ARG A 11 5.353 -0.797 -3.513 1.00 0.00 N ATOM 154 CZ ARG A 11 4.393 -1.596 -3.899 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.234 -1.108 -4.250 1.00 0.00 N ATOM 156 NH2 ARG A 11 4.595 -2.885 -3.934 1.00 0.00 N ATOM 0 H ARG A 11 6.222 0.663 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 11 5.630 3.300 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.999 3.380 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.315 2.989 -2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.071 1.381 -4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.055 0.603 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.395 0.926 -2.679 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.730 1.051 -4.395 1.00 0.00 H new ATOM 0 HE ARG A 11 6.262 -1.181 -3.254 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.076 -0.101 -4.224 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.487 -1.734 -4.551 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.500 -3.267 -3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.847 -3.510 -4.235 1.00 0.00 H new ATOM 170 N CYS A 12 3.140 3.525 -0.888 1.00 0.00 N ATOM 171 CA CYS A 12 1.762 3.919 -1.294 1.00 0.00 C ATOM 172 C CYS A 12 1.765 5.340 -1.861 1.00 0.00 C ATOM 173 O CYS A 12 1.370 6.283 -1.205 1.00 0.00 O ATOM 174 CB CYS A 12 0.938 3.858 -0.009 1.00 0.00 C ATOM 175 SG CYS A 12 1.638 4.996 1.210 1.00 0.00 S ATOM 0 H CYS A 12 3.376 3.712 0.086 1.00 0.00 H new ATOM 0 HA CYS A 12 1.358 3.268 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.099 4.123 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.935 2.842 0.386 1.00 0.00 H new ATOM 180 N ARG A 13 2.208 5.500 -3.078 1.00 0.00 N ATOM 181 CA ARG A 13 2.238 6.861 -3.688 1.00 0.00 C ATOM 182 C ARG A 13 1.139 6.989 -4.746 1.00 0.00 C ATOM 183 O ARG A 13 1.377 7.442 -5.847 1.00 0.00 O ATOM 184 CB ARG A 13 3.620 6.975 -4.330 1.00 0.00 C ATOM 185 CG ARG A 13 4.696 6.695 -3.279 1.00 0.00 C ATOM 186 CD ARG A 13 5.283 8.018 -2.780 1.00 0.00 C ATOM 187 NE ARG A 13 6.530 8.206 -3.572 1.00 0.00 N ATOM 188 CZ ARG A 13 7.454 9.032 -3.155 1.00 0.00 C ATOM 189 NH1 ARG A 13 7.287 9.699 -2.046 1.00 0.00 N ATOM 190 NH2 ARG A 13 8.546 9.191 -3.852 1.00 0.00 N ATOM 0 H ARG A 13 2.550 4.748 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 13 2.064 7.648 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.709 6.268 -5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.757 7.972 -4.749 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.268 6.138 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.483 6.074 -3.707 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.588 8.843 -2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.496 7.978 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 13 6.664 7.690 -4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.433 9.577 -1.501 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.010 10.342 -1.724 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.677 8.672 -4.720 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.268 9.835 -3.529 1.00 0.00 H new TER 204 ARG A 13