USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc=-0.00413 X(o=-0.0041,f=0) USER MOD Single : A 10 CYS SG : rot 22:sc= 0.93 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -6.016 5.863 4.711 1.00 0.00 N ATOM 22 CA CYS A 2 -6.643 4.801 3.926 1.00 0.00 C ATOM 23 C CYS A 2 -8.131 4.422 4.237 1.00 0.00 C ATOM 24 O CYS A 2 -8.479 4.291 5.416 1.00 0.00 O ATOM 25 CB CYS A 2 -5.811 3.550 4.222 1.00 0.00 C ATOM 26 SG CYS A 2 -4.066 3.603 3.825 1.00 0.00 S ATOM 0 HA CYS A 2 -6.668 5.168 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.907 3.326 5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.254 2.715 3.679 1.00 0.00 H new ATOM 31 N PRO A 3 -8.982 4.088 3.225 1.00 0.00 N ATOM 32 CA PRO A 3 -10.155 3.186 3.414 1.00 0.00 C ATOM 33 C PRO A 3 -9.805 1.780 4.028 1.00 0.00 C ATOM 34 O PRO A 3 -8.678 1.323 3.808 1.00 0.00 O ATOM 35 CB PRO A 3 -10.702 3.054 1.974 1.00 0.00 C ATOM 36 CG PRO A 3 -10.157 4.262 1.202 1.00 0.00 C ATOM 37 CD PRO A 3 -8.795 4.527 1.834 1.00 0.00 C ATOM 0 HA PRO A 3 -10.864 3.591 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.376 2.120 1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.792 3.048 1.970 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.067 4.046 0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.815 5.126 1.298 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.004 3.966 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.522 5.581 1.777 1.00 0.00 H new ATOM 45 N PRO A 4 -10.687 1.060 4.777 1.00 0.00 N ATOM 46 CA PRO A 4 -10.322 -0.223 5.447 1.00 0.00 C ATOM 47 C PRO A 4 -9.961 -1.454 4.559 1.00 0.00 C ATOM 48 O PRO A 4 -9.113 -2.251 4.972 1.00 0.00 O ATOM 49 CB PRO A 4 -11.526 -0.465 6.383 1.00 0.00 C ATOM 50 CG PRO A 4 -12.697 0.282 5.741 1.00 0.00 C ATOM 51 CD PRO A 4 -12.060 1.506 5.079 1.00 0.00 C ATOM 0 HA PRO A 4 -9.359 -0.118 5.947 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.743 -1.529 6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.325 -0.091 7.387 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.211 -0.341 5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.437 0.575 6.486 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.595 1.797 4.175 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.064 2.370 5.744 1.00 0.00 H new ATOM 59 N VAL A 5 -10.541 -1.587 3.348 1.00 0.00 N ATOM 60 CA VAL A 5 -10.019 -2.517 2.300 1.00 0.00 C ATOM 61 C VAL A 5 -8.648 -2.061 1.701 1.00 0.00 C ATOM 62 O VAL A 5 -7.771 -2.909 1.545 1.00 0.00 O ATOM 63 CB VAL A 5 -11.131 -2.839 1.244 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.557 -1.656 0.343 1.00 0.00 C ATOM 65 CG2 VAL A 5 -10.780 -4.062 0.367 1.00 0.00 C ATOM 0 H VAL A 5 -11.371 -1.067 3.063 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.775 -3.466 2.777 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.995 -3.073 1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.330 -1.987 -0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.947 -0.849 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.695 -1.298 -0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.584 -4.241 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.852 -3.869 -0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.656 -4.940 1.000 1.00 0.00 H new ATOM 75 N CYS A 6 -8.450 -0.756 1.418 1.00 0.00 N ATOM 76 CA CYS A 6 -7.138 -0.190 1.008 1.00 0.00 C ATOM 77 C CYS A 6 -5.941 -0.205 2.009 1.00 0.00 C ATOM 78 O CYS A 6 -4.803 -0.032 1.560 1.00 0.00 O ATOM 79 CB CYS A 6 -7.391 1.235 0.515 1.00 0.00 C ATOM 80 SG CYS A 6 -8.165 1.163 -1.103 1.00 0.00 S ATOM 0 H CYS A 6 -9.194 -0.060 1.466 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.779 -0.883 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.033 1.768 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.453 1.787 0.460 1.00 0.00 H new ATOM 85 N VAL A 7 -6.159 -0.478 3.312 1.00 0.00 N ATOM 86 CA VAL A 7 -5.065 -0.899 4.253 1.00 0.00 C ATOM 87 C VAL A 7 -4.280 -2.158 3.736 1.00 0.00 C ATOM 88 O VAL A 7 -3.054 -2.117 3.598 1.00 0.00 O ATOM 89 CB VAL A 7 -5.596 -1.031 5.727 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.523 -1.503 6.739 1.00 0.00 C ATOM 91 CG2 VAL A 7 -6.206 0.278 6.289 1.00 0.00 C ATOM 0 H VAL A 7 -7.078 -0.418 3.750 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.321 -0.103 4.276 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.372 -1.791 5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.965 -1.570 7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.148 -2.483 6.442 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.699 -0.789 6.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.551 0.110 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.449 1.063 6.286 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.048 0.583 5.667 1.00 0.00 H new ATOM 101 N ALA A 8 -5.020 -3.222 3.397 1.00 0.00 N ATOM 102 CA ALA A 8 -4.524 -4.341 2.552 1.00 0.00 C ATOM 103 C ALA A 8 -4.197 -3.985 1.062 1.00 0.00 C ATOM 104 O ALA A 8 -3.140 -4.376 0.561 1.00 0.00 O ATOM 105 CB ALA A 8 -5.587 -5.459 2.629 1.00 0.00 C ATOM 0 H ALA A 8 -5.987 -3.341 3.698 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.556 -4.646 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.268 -6.307 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.705 -5.778 3.665 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.539 -5.082 2.254 1.00 0.00 H new ATOM 111 N GLN A 9 -5.112 -3.282 0.365 1.00 0.00 N ATOM 112 CA GLN A 9 -5.175 -3.199 -1.107 1.00 0.00 C ATOM 113 C GLN A 9 -4.861 -1.777 -1.605 1.00 0.00 C ATOM 114 O GLN A 9 -5.769 -1.005 -1.936 1.00 0.00 O ATOM 115 CB GLN A 9 -6.630 -3.584 -1.478 1.00 0.00 C ATOM 116 CG GLN A 9 -6.986 -3.842 -2.948 1.00 0.00 C ATOM 117 CD GLN A 9 -6.300 -5.063 -3.586 1.00 0.00 C ATOM 118 OE1 GLN A 9 -6.699 -6.205 -3.364 1.00 0.00 O ATOM 119 NE2 GLN A 9 -5.264 -4.853 -4.384 1.00 0.00 N ATOM 0 H GLN A 9 -5.847 -2.742 0.823 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.439 -3.857 -1.569 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.884 -4.483 -0.917 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.282 -2.788 -1.118 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.066 -3.970 -3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.727 -2.956 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.941 -3.902 -4.561 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.789 -5.643 -4.821 1.00 0.00 H new ATOM 128 N CYS A 10 -3.576 -1.408 -1.657 1.00 0.00 N ATOM 129 CA CYS A 10 -3.212 0.024 -1.857 1.00 0.00 C ATOM 130 C CYS A 10 -3.118 0.420 -3.354 1.00 0.00 C ATOM 131 O CYS A 10 -2.096 0.297 -4.034 1.00 0.00 O ATOM 132 CB CYS A 10 -2.033 0.464 -0.959 1.00 0.00 C ATOM 133 SG CYS A 10 -0.431 0.202 -1.743 1.00 0.00 S ATOM 0 H CYS A 10 -2.785 -2.046 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.045 0.629 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.144 1.520 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.069 -0.089 -0.021 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.583 0.147 -3.033 1.00 0.00 H new ATOM 138 N VAL A 11 -4.290 0.847 -3.833 1.00 0.00 N ATOM 139 CA VAL A 11 -4.607 0.970 -5.271 1.00 0.00 C ATOM 140 C VAL A 11 -4.744 2.450 -5.758 1.00 0.00 C ATOM 141 O VAL A 11 -4.822 3.354 -4.924 1.00 0.00 O ATOM 142 CB VAL A 11 -5.856 0.081 -5.567 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.516 -1.405 -5.351 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.138 0.437 -4.767 1.00 0.00 C ATOM 0 H VAL A 11 -5.063 1.123 -3.227 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.767 0.603 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.097 0.286 -6.610 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.396 -2.014 -5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.706 -1.694 -6.021 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.205 -1.561 -4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.943 -0.241 -5.049 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.939 0.340 -3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.433 1.463 -4.990 1.00 0.00 H new ATOM 154 N PRO A 12 -4.796 2.746 -7.089 1.00 0.00 N ATOM 155 CA PRO A 12 -5.039 4.119 -7.614 1.00 0.00 C ATOM 156 C PRO A 12 -6.388 4.845 -7.359 1.00 0.00 C ATOM 157 O PRO A 12 -6.402 6.080 -7.318 1.00 0.00 O ATOM 158 CB PRO A 12 -4.741 3.982 -9.122 1.00 0.00 C ATOM 159 CG PRO A 12 -3.923 2.700 -9.288 1.00 0.00 C ATOM 160 CD PRO A 12 -4.374 1.800 -8.136 1.00 0.00 C ATOM 0 HA PRO A 12 -4.402 4.794 -7.042 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.666 3.930 -9.697 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.187 4.846 -9.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.112 2.232 -10.254 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.853 2.903 -9.236 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.193 1.147 -8.437 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.564 1.158 -7.791 1.00 0.00 H new ATOM 168 N THR A 13 -7.485 4.102 -7.126 1.00 0.00 N ATOM 169 CA THR A 13 -8.691 4.652 -6.427 1.00 0.00 C ATOM 170 C THR A 13 -8.424 5.177 -4.968 1.00 0.00 C ATOM 171 O THR A 13 -9.072 6.128 -4.520 1.00 0.00 O ATOM 172 CB THR A 13 -9.851 3.607 -6.495 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.081 3.201 -7.843 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.209 4.101 -5.960 1.00 0.00 C ATOM 0 H THR A 13 -7.574 3.125 -7.404 1.00 0.00 H new ATOM 0 HA THR A 13 -8.989 5.553 -6.963 1.00 0.00 H new ATOM 0 HB THR A 13 -9.505 2.795 -5.856 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.809 2.545 -7.868 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.947 3.304 -6.050 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.106 4.383 -4.912 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.535 4.965 -6.538 1.00 0.00 H new ATOM 182 N CYS A 14 -7.470 4.559 -4.261 1.00 0.00 N ATOM 183 CA CYS A 14 -6.987 4.981 -2.940 1.00 0.00 C ATOM 184 C CYS A 14 -5.739 5.924 -3.020 1.00 0.00 C ATOM 185 O CYS A 14 -5.063 5.967 -4.056 1.00 0.00 O ATOM 186 CB CYS A 14 -6.784 3.671 -2.208 1.00 0.00 C ATOM 187 SG CYS A 14 -8.395 3.033 -1.714 1.00 0.00 S ATOM 0 H CYS A 14 -6.997 3.723 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.685 5.619 -2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.274 2.954 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.152 3.821 -1.333 1.00 0.00 H new ATOM 192 N PRO A 15 -5.406 6.718 -1.960 1.00 0.00 N ATOM 193 CA PRO A 15 -4.322 7.733 -2.020 1.00 0.00 C ATOM 194 C PRO A 15 -2.882 7.148 -2.107 1.00 0.00 C ATOM 195 O PRO A 15 -2.636 5.977 -1.801 1.00 0.00 O ATOM 196 CB PRO A 15 -4.582 8.593 -0.765 1.00 0.00 C ATOM 197 CG PRO A 15 -5.483 7.783 0.173 1.00 0.00 C ATOM 198 CD PRO A 15 -6.211 6.788 -0.731 1.00 0.00 C ATOM 0 HA PRO A 15 -4.353 8.313 -2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.643 8.844 -0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.060 9.534 -1.038 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.897 7.268 0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.188 8.429 0.696 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.290 5.810 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.227 7.121 -0.945 1.00 0.00 H new ATOM 206 N GLN A 16 -1.936 7.988 -2.560 1.00 0.00 N ATOM 207 CA GLN A 16 -0.506 7.602 -2.715 1.00 0.00 C ATOM 208 C GLN A 16 0.296 7.403 -1.403 1.00 0.00 C ATOM 209 O GLN A 16 1.053 6.436 -1.285 1.00 0.00 O ATOM 210 CB GLN A 16 0.184 8.540 -3.745 1.00 0.00 C ATOM 211 CG GLN A 16 1.538 8.033 -4.291 1.00 0.00 C ATOM 212 CD GLN A 16 2.176 8.996 -5.307 1.00 0.00 C ATOM 213 OE1 GLN A 16 2.839 9.964 -4.937 1.00 0.00 O ATOM 214 NE2 GLN A 16 2.000 8.753 -6.596 1.00 0.00 N ATOM 0 H GLN A 16 -2.131 8.952 -2.831 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.507 6.587 -3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.494 8.693 -4.585 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.339 9.513 -3.279 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.226 7.884 -3.459 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.392 7.061 -4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.449 7.948 -6.893 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.416 9.371 -7.293 1.00 0.00 H new ATOM 223 N TYR A 17 0.074 8.269 -0.411 1.00 0.00 N ATOM 224 CA TYR A 17 0.369 7.990 1.003 1.00 0.00 C ATOM 225 C TYR A 17 -0.427 6.836 1.704 1.00 0.00 C ATOM 226 O TYR A 17 -0.023 6.453 2.806 1.00 0.00 O ATOM 227 CB TYR A 17 0.260 9.362 1.714 1.00 0.00 C ATOM 228 CG TYR A 17 -1.118 10.021 1.926 1.00 0.00 C ATOM 229 CD1 TYR A 17 -1.647 10.873 0.947 1.00 0.00 C ATOM 230 CD2 TYR A 17 -1.809 9.852 3.130 1.00 0.00 C ATOM 231 CE1 TYR A 17 -2.839 11.553 1.178 1.00 0.00 C ATOM 232 CE2 TYR A 17 -2.995 10.541 3.364 1.00 0.00 C ATOM 233 CZ TYR A 17 -3.504 11.400 2.391 1.00 0.00 C ATOM 234 OH TYR A 17 -4.639 12.125 2.637 1.00 0.00 O ATOM 0 H TYR A 17 -0.321 9.197 -0.566 1.00 0.00 H new ATOM 0 HA TYR A 17 1.366 7.556 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.721 9.254 2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.872 10.067 1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.127 11.002 0.009 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.420 9.183 3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.248 12.200 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.521 10.410 4.298 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.983 11.902 3.527 1.00 0.00 H new ATOM 244 N CYS A 18 -1.480 6.233 1.086 1.00 0.00 N ATOM 245 CA CYS A 18 -1.969 4.889 1.482 1.00 0.00 C ATOM 246 C CYS A 18 -0.983 3.715 1.191 1.00 0.00 C ATOM 247 O CYS A 18 -0.799 2.848 2.050 1.00 0.00 O ATOM 248 CB CYS A 18 -3.407 4.566 1.024 1.00 0.00 C ATOM 249 SG CYS A 18 -3.882 3.084 1.910 1.00 0.00 S ATOM 0 H CYS A 18 -2.001 6.656 0.318 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.012 4.970 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.084 5.390 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.447 4.407 -0.054 1.00 0.00 H new