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 -4.844 8.583 -1.484 1.00 0.00 N ATOM 2 CA GLY A 1 -3.558 8.402 -2.218 1.00 0.00 C ATOM 3 C GLY A 1 -3.299 6.910 -2.431 1.00 0.00 C ATOM 4 O GLY A 1 -3.885 6.283 -3.291 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.021 9.597 -1.339 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.621 8.172 -2.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.787 8.106 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.600 8.916 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.739 8.847 -1.654 1.00 0.00 H new ATOM 8 N CYS A 2 -2.427 6.335 -1.650 1.00 0.00 N ATOM 9 CA CYS A 2 -2.128 4.884 -1.799 1.00 0.00 C ATOM 10 C CYS A 2 -2.098 4.223 -0.420 1.00 0.00 C ATOM 11 O CYS A 2 -2.634 3.152 -0.220 1.00 0.00 O ATOM 12 CB CYS A 2 -0.749 4.823 -2.456 1.00 0.00 C ATOM 13 SG CYS A 2 -0.858 3.880 -3.997 1.00 0.00 S ATOM 0 H CYS A 2 -1.907 6.810 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.877 4.362 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.386 5.831 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.033 4.355 -1.781 1.00 0.00 H new ATOM 18 N CYS A 3 -1.484 4.863 0.536 1.00 0.00 N ATOM 19 CA CYS A 3 -1.431 4.283 1.907 1.00 0.00 C ATOM 20 C CYS A 3 -2.843 4.234 2.494 1.00 0.00 C ATOM 21 O CYS A 3 -3.200 3.321 3.212 1.00 0.00 O ATOM 22 CB CYS A 3 -0.547 5.233 2.712 1.00 0.00 C ATOM 23 SG CYS A 3 0.975 5.584 1.794 1.00 0.00 S ATOM 0 H CYS A 3 -1.016 5.763 0.427 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.037 3.267 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.083 6.161 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.306 4.789 3.678 1.00 0.00 H new ATOM 28 N SER A 4 -3.651 5.211 2.180 1.00 0.00 N ATOM 29 CA SER A 4 -5.046 5.230 2.703 1.00 0.00 C ATOM 30 C SER A 4 -5.727 3.888 2.425 1.00 0.00 C ATOM 31 O SER A 4 -6.471 3.375 3.238 1.00 0.00 O ATOM 32 CB SER A 4 -5.735 6.346 1.929 1.00 0.00 C ATOM 33 OG SER A 4 -6.230 7.316 2.843 1.00 0.00 O ATOM 0 H SER A 4 -3.403 5.999 1.582 1.00 0.00 H new ATOM 0 HA SER A 4 -5.086 5.392 3.780 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.034 6.809 1.234 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.553 5.940 1.334 1.00 0.00 H new ATOM 0 HG SER A 4 -6.673 8.036 2.348 1.00 0.00 H new ATOM 39 N ASP A 5 -5.473 3.319 1.278 1.00 0.00 N ATOM 40 CA ASP A 5 -6.099 2.010 0.933 1.00 0.00 C ATOM 41 C ASP A 5 -5.415 0.875 1.700 1.00 0.00 C ATOM 42 O ASP A 5 -4.542 1.100 2.515 1.00 0.00 O ATOM 43 CB ASP A 5 -5.874 1.854 -0.571 1.00 0.00 C ATOM 44 CG ASP A 5 -6.530 3.022 -1.312 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.550 3.497 -0.842 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.000 3.420 -2.336 1.00 0.00 O ATOM 0 H ASP A 5 -4.857 3.705 0.563 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.156 1.974 1.195 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.806 1.826 -0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.294 0.909 -0.916 1.00 0.00 H new ATOM 51 N VAL A 6 -5.809 -0.343 1.446 1.00 0.00 N ATOM 52 CA VAL A 6 -5.186 -1.496 2.158 1.00 0.00 C ATOM 53 C VAL A 6 -4.456 -2.403 1.163 1.00 0.00 C ATOM 54 O VAL A 6 -4.198 -3.558 1.436 1.00 0.00 O ATOM 55 CB VAL A 6 -6.358 -2.241 2.793 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.167 -2.938 1.699 1.00 0.00 C ATOM 57 CG2 VAL A 6 -5.822 -3.286 3.775 1.00 0.00 C ATOM 0 H VAL A 6 -6.537 -0.590 0.775 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.450 -1.177 2.896 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.996 -1.535 3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.004 -3.471 2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.545 -2.195 0.997 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.529 -3.646 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.657 -3.820 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.186 -3.993 3.242 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.241 -2.790 4.553 1.00 0.00 H new ATOM 67 N ARG A 7 -4.126 -1.891 0.007 1.00 0.00 N ATOM 68 CA ARG A 7 -3.420 -2.725 -1.005 1.00 0.00 C ATOM 69 C ARG A 7 -2.126 -2.029 -1.444 1.00 0.00 C ATOM 70 O ARG A 7 -1.118 -2.662 -1.691 1.00 0.00 O ATOM 71 CB ARG A 7 -4.413 -2.832 -2.166 1.00 0.00 C ATOM 72 CG ARG A 7 -3.669 -3.154 -3.460 1.00 0.00 C ATOM 73 CD ARG A 7 -4.651 -3.730 -4.482 1.00 0.00 C ATOM 74 NE ARG A 7 -5.185 -2.548 -5.213 1.00 0.00 N ATOM 75 CZ ARG A 7 -4.441 -1.926 -6.088 1.00 0.00 C ATOM 76 NH1 ARG A 7 -3.223 -2.335 -6.325 1.00 0.00 N ATOM 77 NH2 ARG A 7 -4.916 -0.891 -6.727 1.00 0.00 N ATOM 0 H ARG A 7 -4.316 -0.930 -0.279 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.131 -3.705 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.148 -3.609 -1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.961 -1.896 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.201 -2.253 -3.857 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.870 -3.869 -3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.153 -4.422 -5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.451 -4.285 -3.991 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.134 -2.223 -5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.850 -3.143 -5.826 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.645 -1.847 -7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.866 -0.570 -6.542 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.337 -0.404 -7.411 1.00 0.00 H new ATOM 91 N CYS A 8 -2.150 -0.729 -1.541 1.00 0.00 N ATOM 92 CA CYS A 8 -0.931 0.018 -1.962 1.00 0.00 C ATOM 93 C CYS A 8 -0.196 0.564 -0.733 1.00 0.00 C ATOM 94 O CYS A 8 0.760 1.304 -0.846 1.00 0.00 O ATOM 95 CB CYS A 8 -1.460 1.164 -2.825 1.00 0.00 C ATOM 96 SG CYS A 8 -0.070 2.080 -3.534 1.00 0.00 S ATOM 0 H CYS A 8 -2.966 -0.149 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.221 -0.609 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.094 0.771 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.079 1.830 -2.224 1.00 0.00 H new ATOM 101 N ARG A 9 -0.645 0.207 0.439 1.00 0.00 N ATOM 102 CA ARG A 9 0.018 0.708 1.680 1.00 0.00 C ATOM 103 C ARG A 9 1.438 0.148 1.805 1.00 0.00 C ATOM 104 O ARG A 9 2.196 0.548 2.664 1.00 0.00 O ATOM 105 CB ARG A 9 -0.858 0.208 2.832 1.00 0.00 C ATOM 106 CG ARG A 9 -0.963 -1.324 2.786 1.00 0.00 C ATOM 107 CD ARG A 9 0.237 -1.966 3.495 1.00 0.00 C ATOM 108 NE ARG A 9 0.400 -1.207 4.765 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.450 -1.370 5.742 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.441 -2.211 5.615 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.307 -0.693 6.848 1.00 0.00 N ATOM 0 H ARG A 9 -1.442 -0.410 0.593 1.00 0.00 H new ATOM 0 HA ARG A 9 0.112 1.794 1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.434 0.523 3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.852 0.651 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.889 -1.645 3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.004 -1.661 1.750 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.058 -3.023 3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.136 -1.902 2.881 1.00 0.00 H new ATOM 0 HE ARG A 9 1.179 -0.557 4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.552 -2.742 4.751 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.104 -2.337 6.380 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.468 -0.038 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.970 -0.819 7.613 1.00 0.00 H new ATOM 125 N TYR A 10 1.804 -0.776 0.960 1.00 0.00 N ATOM 126 CA TYR A 10 3.175 -1.357 1.044 1.00 0.00 C ATOM 127 C TYR A 10 4.163 -0.497 0.253 1.00 0.00 C ATOM 128 O TYR A 10 5.127 0.012 0.788 1.00 0.00 O ATOM 129 CB TYR A 10 3.058 -2.748 0.418 1.00 0.00 C ATOM 130 CG TYR A 10 2.717 -3.760 1.484 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.727 -4.285 2.300 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.394 -4.181 1.649 1.00 0.00 C ATOM 133 CE1 TYR A 10 3.411 -5.229 3.282 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.077 -5.126 2.631 1.00 0.00 C ATOM 135 CZ TYR A 10 2.086 -5.651 3.449 1.00 0.00 C ATOM 136 OH TYR A 10 1.775 -6.585 4.417 1.00 0.00 O ATOM 0 H TYR A 10 1.216 -1.153 0.217 1.00 0.00 H new ATOM 0 HA TYR A 10 3.541 -1.401 2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.289 -2.746 -0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.996 -3.019 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.749 -3.961 2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.616 -3.777 1.018 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.189 -5.633 3.912 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.055 -5.451 2.758 1.00 0.00 H new ATOM 0 HH TYR A 10 0.812 -6.766 4.400 1.00 0.00 H new ATOM 146 N ARG A 11 3.930 -0.333 -1.019 1.00 0.00 N ATOM 147 CA ARG A 11 4.855 0.490 -1.849 1.00 0.00 C ATOM 148 C ARG A 11 4.946 1.919 -1.302 1.00 0.00 C ATOM 149 O ARG A 11 6.000 2.520 -1.293 1.00 0.00 O ATOM 150 CB ARG A 11 4.234 0.498 -3.245 1.00 0.00 C ATOM 151 CG ARG A 11 4.458 -0.860 -3.912 1.00 0.00 C ATOM 152 CD ARG A 11 3.271 -1.178 -4.822 1.00 0.00 C ATOM 153 NE ARG A 11 2.282 -1.853 -3.939 1.00 0.00 N ATOM 154 CZ ARG A 11 1.321 -2.566 -4.460 1.00 0.00 C ATOM 155 NH1 ARG A 11 1.230 -2.700 -5.755 1.00 0.00 N ATOM 156 NH2 ARG A 11 0.450 -3.150 -3.683 1.00 0.00 N ATOM 0 H ARG A 11 3.138 -0.734 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 11 5.868 0.087 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.167 0.711 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.680 1.289 -3.848 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.381 -0.846 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.569 -1.636 -3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.855 -0.271 -5.260 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.568 -1.824 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 11 2.355 -1.758 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.911 -2.247 -6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.478 -3.258 -6.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.521 -3.049 -2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.302 -3.708 -4.088 1.00 0.00 H new ATOM 170 N CYS A 12 3.849 2.470 -0.857 1.00 0.00 N ATOM 171 CA CYS A 12 3.884 3.864 -0.326 1.00 0.00 C ATOM 172 C CYS A 12 4.245 3.866 1.166 1.00 0.00 C ATOM 173 O CYS A 12 3.831 4.731 1.912 1.00 0.00 O ATOM 174 CB CYS A 12 2.469 4.414 -0.561 1.00 0.00 C ATOM 175 SG CYS A 12 1.348 3.885 0.764 1.00 0.00 S ATOM 0 H CYS A 12 2.935 2.019 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 12 4.639 4.476 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.499 5.503 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.093 4.066 -1.523 1.00 0.00 H new ATOM 180 N ARG A 13 5.014 2.908 1.602 1.00 0.00 N ATOM 181 CA ARG A 13 5.401 2.859 3.042 1.00 0.00 C ATOM 182 C ARG A 13 4.153 2.876 3.928 1.00 0.00 C ATOM 183 O ARG A 13 3.489 1.873 4.101 1.00 0.00 O ATOM 184 CB ARG A 13 6.232 4.121 3.269 1.00 0.00 C ATOM 185 CG ARG A 13 7.643 3.910 2.719 1.00 0.00 C ATOM 186 CD ARG A 13 7.969 5.012 1.708 1.00 0.00 C ATOM 187 NE ARG A 13 8.372 6.185 2.532 1.00 0.00 N ATOM 188 CZ ARG A 13 8.988 7.195 1.975 1.00 0.00 C ATOM 189 NH1 ARG A 13 9.249 7.178 0.696 1.00 0.00 N ATOM 190 NH2 ARG A 13 9.340 8.223 2.698 1.00 0.00 N ATOM 0 H ARG A 13 5.392 2.157 1.025 1.00 0.00 H new ATOM 0 HA ARG A 13 5.954 1.953 3.290 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.762 4.972 2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.276 4.353 4.333 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.368 3.923 3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.716 2.932 2.243 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.772 4.707 1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.105 5.245 1.086 1.00 0.00 H new ATOM 0 HE ARG A 13 8.167 6.201 3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.972 6.376 0.130 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.730 7.967 0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.135 8.238 3.697 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.821 9.011 2.264 1.00 0.00 H new TER 204 ARG A 13