USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 112 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 162:sc= -0.264 (180deg=-0.623) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -0.0189 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.614 -1.175 1.874 1.00 0.00 N ATOM 2 CA GLY A 1 -7.983 -2.313 2.489 1.00 0.00 C ATOM 3 C GLY A 1 -6.921 -2.862 1.590 1.00 0.00 C ATOM 4 O GLY A 1 -6.852 -4.068 1.346 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.525 -0.990 2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.547 -2.024 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.727 -3.082 2.698 1.00 0.00 H new ATOM 8 N ARG A 2 -6.084 -1.983 1.097 1.00 0.00 N ATOM 9 CA ARG A 2 -5.071 -2.346 0.134 1.00 0.00 C ATOM 10 C ARG A 2 -3.775 -1.739 0.590 1.00 0.00 C ATOM 11 O ARG A 2 -3.758 -0.579 0.986 1.00 0.00 O ATOM 12 CB ARG A 2 -5.480 -1.768 -1.202 1.00 0.00 C ATOM 13 CG ARG A 2 -4.818 -2.372 -2.421 1.00 0.00 C ATOM 14 CD ARG A 2 -5.456 -1.812 -3.680 1.00 0.00 C ATOM 15 NE ARG A 2 -6.928 -1.994 -3.665 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.766 -1.629 -4.641 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.304 -1.217 -5.811 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.069 -1.684 -4.436 1.00 0.00 N ATOM 0 H ARG A 2 -6.085 -0.995 1.351 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.957 -3.426 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.559 -1.879 -1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.269 -0.699 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.751 -2.152 -2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.920 -3.457 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.219 -0.752 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.035 -2.307 -4.555 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.336 -2.435 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.298 -1.175 -5.976 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.954 -0.941 -6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.431 -2.003 -3.537 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.714 -1.407 -5.176 1.00 0.00 H new ATOM 32 N ALA A 3 -2.713 -2.494 0.549 1.00 0.00 N ATOM 33 CA ALA A 3 -1.426 -2.045 1.045 1.00 0.00 C ATOM 34 C ALA A 3 -0.285 -2.657 0.284 1.00 0.00 C ATOM 35 O ALA A 3 -0.257 -3.859 0.042 1.00 0.00 O ATOM 36 CB ALA A 3 -1.292 -2.378 2.538 1.00 0.00 C ATOM 0 H ALA A 3 -2.707 -3.442 0.171 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.379 -0.965 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.323 -2.037 2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.084 -1.878 3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.374 -3.456 2.679 1.00 0.00 H new ATOM 41 N TYR A 4 0.663 -1.835 -0.065 1.00 0.00 N ATOM 42 CA TYR A 4 1.863 -2.290 -0.725 1.00 0.00 C ATOM 43 C TYR A 4 2.916 -2.630 0.310 1.00 0.00 C ATOM 44 O TYR A 4 2.881 -2.112 1.427 1.00 0.00 O ATOM 45 CB TYR A 4 2.401 -1.225 -1.686 1.00 0.00 C ATOM 46 CG TYR A 4 1.576 -1.025 -2.934 1.00 0.00 C ATOM 47 CD1 TYR A 4 0.606 -0.039 -3.008 1.00 0.00 C ATOM 48 CD2 TYR A 4 1.790 -1.813 -4.053 1.00 0.00 C ATOM 49 CE1 TYR A 4 -0.120 0.156 -4.164 1.00 0.00 C ATOM 50 CE2 TYR A 4 1.067 -1.628 -5.206 1.00 0.00 C ATOM 51 CZ TYR A 4 0.117 -0.642 -5.256 1.00 0.00 C ATOM 52 OH TYR A 4 -0.591 -0.444 -6.400 1.00 0.00 O ATOM 0 H TYR A 4 0.630 -0.829 0.098 1.00 0.00 H new ATOM 0 HA TYR A 4 1.620 -3.180 -1.306 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.466 -0.276 -1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.415 -1.498 -1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.416 0.586 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.541 -2.589 -4.018 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.870 0.931 -4.210 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.246 -2.255 -6.067 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.303 -1.090 -7.079 1.00 0.00 H new ATOM 62 N LYS A 5 3.829 -3.508 -0.047 1.00 0.00 N ATOM 63 CA LYS A 5 4.913 -3.903 0.843 1.00 0.00 C ATOM 64 C LYS A 5 6.205 -3.206 0.423 1.00 0.00 C ATOM 65 O LYS A 5 7.262 -3.391 1.027 1.00 0.00 O ATOM 66 CB LYS A 5 5.109 -5.427 0.816 1.00 0.00 C ATOM 67 CG LYS A 5 3.868 -6.250 1.161 1.00 0.00 C ATOM 68 CD LYS A 5 3.336 -5.946 2.556 1.00 0.00 C ATOM 69 CE LYS A 5 2.129 -6.815 2.871 1.00 0.00 C ATOM 70 NZ LYS A 5 1.539 -6.513 4.196 1.00 0.00 N ATOM 0 H LYS A 5 3.846 -3.969 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 5 4.655 -3.606 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.452 -5.715 -0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.904 -5.687 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.088 -6.050 0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.108 -7.311 1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.118 -6.120 3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.061 -4.894 2.624 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.372 -6.672 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.423 -7.864 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.720 -7.133 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.250 -6.674 4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.232 -5.520 4.221 1.00 0.00 H new ATOM 84 N SER A 6 6.109 -2.421 -0.619 1.00 0.00 N ATOM 85 CA SER A 6 7.230 -1.677 -1.134 1.00 0.00 C ATOM 86 C SER A 6 7.222 -0.255 -0.573 1.00 0.00 C ATOM 87 O SER A 6 6.254 0.155 0.082 1.00 0.00 O ATOM 88 CB SER A 6 7.154 -1.643 -2.654 1.00 0.00 C ATOM 89 OG SER A 6 7.104 -2.960 -3.182 1.00 0.00 O ATOM 0 H SER A 6 5.243 -2.279 -1.139 1.00 0.00 H new ATOM 0 HA SER A 6 8.157 -2.162 -0.829 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.271 -1.086 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.021 -1.117 -3.055 1.00 0.00 H new ATOM 0 HG SER A 6 7.054 -2.919 -4.160 1.00 0.00 H new ATOM 95 N LYS A 7 8.290 0.465 -0.799 1.00 0.00 N ATOM 96 CA LYS A 7 8.403 1.840 -0.381 1.00 0.00 C ATOM 97 C LYS A 7 8.074 2.739 -1.573 1.00 0.00 C ATOM 98 O LYS A 7 8.514 2.456 -2.693 1.00 0.00 O ATOM 99 CB LYS A 7 9.828 2.136 0.119 1.00 0.00 C ATOM 100 CG LYS A 7 10.271 1.304 1.321 1.00 0.00 C ATOM 101 CD LYS A 7 9.413 1.579 2.548 1.00 0.00 C ATOM 102 CE LYS A 7 9.884 0.785 3.763 1.00 0.00 C ATOM 103 NZ LYS A 7 11.261 1.138 4.179 1.00 0.00 N ATOM 0 H LYS A 7 9.115 0.111 -1.283 1.00 0.00 H new ATOM 0 HA LYS A 7 7.708 2.031 0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.528 1.967 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.894 3.192 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.216 0.245 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.314 1.524 1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.440 2.644 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.376 1.326 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.201 0.962 4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.840 -0.280 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.463 0.714 5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.939 0.776 3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.350 2.172 4.244 1.00 0.00 H new ATOM 117 N PRO A 8 7.298 3.814 -1.375 1.00 0.00 N ATOM 118 CA PRO A 8 6.739 4.193 -0.076 1.00 0.00 C ATOM 119 C PRO A 8 5.527 3.334 0.287 1.00 0.00 C ATOM 120 O PRO A 8 4.881 2.753 -0.613 1.00 0.00 O ATOM 121 CB PRO A 8 6.287 5.659 -0.286 1.00 0.00 C ATOM 122 CG PRO A 8 6.772 6.038 -1.645 1.00 0.00 C ATOM 123 CD PRO A 8 6.898 4.759 -2.410 1.00 0.00 C ATOM 0 HA PRO A 8 7.461 4.063 0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.203 5.748 -0.218 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.709 6.313 0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.073 6.717 -2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.730 6.554 -1.587 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.957 4.472 -2.880 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.642 4.832 -3.203 1.00 0.00 H new ATOM 131 N PRO A 9 5.210 3.210 1.595 1.00 0.00 N ATOM 132 CA PRO A 9 4.047 2.467 2.047 1.00 0.00 C ATOM 133 C PRO A 9 2.767 3.158 1.607 1.00 0.00 C ATOM 134 O PRO A 9 2.289 4.099 2.257 1.00 0.00 O ATOM 135 CB PRO A 9 4.151 2.470 3.582 1.00 0.00 C ATOM 136 CG PRO A 9 5.531 2.944 3.888 1.00 0.00 C ATOM 137 CD PRO A 9 5.960 3.781 2.724 1.00 0.00 C ATOM 0 HA PRO A 9 4.020 1.459 1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.403 3.128 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.979 1.473 3.989 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.546 3.525 4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.208 2.102 4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.718 4.833 2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.036 3.722 2.562 1.00 0.00 H new ATOM 145 N ILE A 10 2.282 2.763 0.470 1.00 0.00 N ATOM 146 CA ILE A 10 1.082 3.308 -0.090 1.00 0.00 C ATOM 147 C ILE A 10 -0.070 2.381 0.221 1.00 0.00 C ATOM 148 O ILE A 10 -0.046 1.195 -0.157 1.00 0.00 O ATOM 149 CB ILE A 10 1.221 3.510 -1.627 1.00 0.00 C ATOM 150 CG1 ILE A 10 2.341 4.528 -1.931 1.00 0.00 C ATOM 151 CG2 ILE A 10 -0.101 3.955 -2.236 1.00 0.00 C ATOM 152 CD1 ILE A 10 2.581 4.782 -3.407 1.00 0.00 C ATOM 0 H ILE A 10 2.716 2.041 -0.105 1.00 0.00 H new ATOM 0 HA ILE A 10 0.895 4.287 0.352 1.00 0.00 H new ATOM 0 HB ILE A 10 1.491 2.556 -2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.095 5.474 -1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.268 4.173 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.021 4.090 -3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.861 3.197 -2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.410 4.898 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.384 5.509 -3.525 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.862 3.849 -3.896 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.670 5.170 -3.862 1.00 0.00 H new ATOM 164 N ALA A 11 -1.035 2.883 0.952 1.00 0.00 N ATOM 165 CA ALA A 11 -2.173 2.099 1.327 1.00 0.00 C ATOM 166 C ALA A 11 -3.442 2.828 0.949 1.00 0.00 C ATOM 167 O ALA A 11 -3.475 4.064 0.898 1.00 0.00 O ATOM 168 CB ALA A 11 -2.185 1.755 2.839 1.00 0.00 C ATOM 0 H ALA A 11 -1.049 3.842 1.299 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.112 1.155 0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.069 1.160 3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.289 1.187 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.206 2.676 3.422 1.00 0.00 H new ATOM 173 N PHE A 12 -4.453 2.064 0.679 1.00 0.00 N ATOM 174 CA PHE A 12 -5.755 2.544 0.281 1.00 0.00 C ATOM 175 C PHE A 12 -6.763 2.113 1.325 1.00 0.00 C ATOM 176 O PHE A 12 -6.756 0.939 1.720 1.00 0.00 O ATOM 177 CB PHE A 12 -6.167 1.969 -1.087 1.00 0.00 C ATOM 178 CG PHE A 12 -5.365 2.462 -2.264 1.00 0.00 C ATOM 179 CD1 PHE A 12 -4.074 2.026 -2.492 1.00 0.00 C ATOM 180 CD2 PHE A 12 -5.924 3.363 -3.151 1.00 0.00 C ATOM 181 CE1 PHE A 12 -3.360 2.485 -3.577 1.00 0.00 C ATOM 182 CE2 PHE A 12 -5.216 3.822 -4.235 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.933 3.386 -4.448 1.00 0.00 C ATOM 0 H PHE A 12 -4.400 1.047 0.729 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.720 3.630 0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.087 0.883 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.217 2.205 -1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.620 1.319 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.933 3.712 -2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.351 2.139 -3.745 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.669 4.525 -4.918 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.373 3.748 -5.297 1.00 0.00 H new ATOM 193 N PRO A 13 -7.652 3.032 1.795 1.00 0.00 N ATOM 194 CA PRO A 13 -8.673 2.741 2.846 1.00 0.00 C ATOM 195 C PRO A 13 -9.685 1.649 2.434 1.00 0.00 C ATOM 196 O PRO A 13 -10.583 1.281 3.204 1.00 0.00 O ATOM 197 CB PRO A 13 -9.396 4.078 3.024 1.00 0.00 C ATOM 198 CG PRO A 13 -8.468 5.099 2.476 1.00 0.00 C ATOM 199 CD PRO A 13 -7.743 4.435 1.351 1.00 0.00 C ATOM 0 HA PRO A 13 -8.202 2.358 3.751 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.347 4.085 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.616 4.270 4.074 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.014 5.975 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.771 5.443 3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.287 4.526 0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.757 4.873 1.192 1.00 0.00 H new ATOM 207 N ASP A 14 -9.547 1.172 1.211 1.00 0.00 N ATOM 208 CA ASP A 14 -10.324 0.049 0.682 1.00 0.00 C ATOM 209 C ASP A 14 -9.807 -1.257 1.307 1.00 0.00 C ATOM 210 O ASP A 14 -10.476 -2.294 1.295 1.00 0.00 O ATOM 211 CB ASP A 14 -10.157 0.008 -0.848 1.00 0.00 C ATOM 212 CG ASP A 14 -10.920 -1.112 -1.529 1.00 0.00 C ATOM 213 OD1 ASP A 14 -12.161 -1.043 -1.612 1.00 0.00 O ATOM 214 OD2 ASP A 14 -10.283 -2.061 -2.041 1.00 0.00 O ATOM 0 H ASP A 14 -8.882 1.556 0.540 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.380 0.167 0.927 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.486 0.961 -1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.098 -0.094 -1.084 1.00 0.00 H new TER 219 ASP A 14 HETATM 220 N WMH A 101 -0.802 -0.275 3.605 1.00 0.00 N HETATM 221 C WMH A 101 -1.757 -1.290 3.484 1.00 0.00 C HETATM 222 C1 WMH A 101 -0.939 1.040 3.350 1.00 0.00 C HETATM 223 C2 WMH A 101 0.264 1.610 3.575 1.00 0.00 C HETATM 224 N1 WMH A 101 1.122 0.678 3.956 1.00 0.00 N HETATM 225 N2 WMH A 101 0.534 -0.461 3.992 1.00 0.00 N