USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.470 14.617 -4.753 1.00 0.00 N ATOM 2 CA GLY A 1 11.066 15.946 -5.066 1.00 0.00 C ATOM 3 C GLY A 1 12.344 16.306 -4.295 1.00 0.00 C ATOM 4 O GLY A 1 13.435 16.292 -4.861 1.00 0.00 O ATOM 0 H1 GLY A 1 9.614 14.476 -5.327 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.159 13.868 -4.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.220 14.577 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.286 15.982 -6.133 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.318 16.714 -4.869 1.00 0.00 H new ATOM 9 N CYS A 2 12.201 16.673 -3.020 1.00 0.00 N ATOM 10 CA CYS A 2 13.334 17.073 -2.145 1.00 0.00 C ATOM 11 C CYS A 2 13.476 16.111 -0.920 1.00 0.00 C ATOM 12 O CYS A 2 12.549 15.967 -0.117 1.00 0.00 O ATOM 13 CB CYS A 2 13.045 18.531 -1.732 1.00 0.00 C ATOM 14 SG CYS A 2 14.430 19.235 -0.824 1.00 0.00 S ATOM 0 H CYS A 2 11.296 16.705 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 2 14.292 17.005 -2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.846 19.131 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.147 18.566 -1.116 1.00 0.00 H new ATOM 19 N CYS A 3 14.628 15.441 -0.781 1.00 0.00 N ATOM 20 CA CYS A 3 14.960 14.622 0.418 1.00 0.00 C ATOM 21 C CYS A 3 16.341 14.999 1.046 1.00 0.00 C ATOM 22 O CYS A 3 17.291 15.337 0.332 1.00 0.00 O ATOM 23 CB CYS A 3 14.928 13.141 -0.003 1.00 0.00 C ATOM 24 SG CYS A 3 16.330 12.731 -1.055 1.00 0.00 S ATOM 0 H CYS A 3 15.362 15.444 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 3 14.223 14.818 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.939 12.508 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.999 12.931 -0.533 1.00 0.00 H new ATOM 29 N SER A 4 16.494 14.879 2.376 1.00 0.00 N ATOM 30 CA SER A 4 17.806 15.099 3.066 1.00 0.00 C ATOM 31 C SER A 4 18.860 13.930 2.961 1.00 0.00 C ATOM 32 O SER A 4 19.482 13.524 3.950 1.00 0.00 O ATOM 33 CB SER A 4 17.477 15.522 4.523 1.00 0.00 C ATOM 34 OG SER A 4 16.777 14.511 5.260 1.00 0.00 O ATOM 0 H SER A 4 15.732 14.631 3.008 1.00 0.00 H new ATOM 0 HA SER A 4 18.343 15.887 2.539 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.404 15.765 5.042 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.875 16.431 4.504 1.00 0.00 H new ATOM 0 HG SER A 4 16.599 14.833 6.168 1.00 0.00 H new ATOM 40 N ASP A 5 19.083 13.401 1.742 1.00 0.00 N ATOM 41 CA ASP A 5 19.965 12.230 1.481 1.00 0.00 C ATOM 42 C ASP A 5 20.414 12.179 -0.026 1.00 0.00 C ATOM 43 O ASP A 5 19.717 12.631 -0.941 1.00 0.00 O ATOM 44 CB ASP A 5 19.261 10.926 1.971 1.00 0.00 C ATOM 45 CG ASP A 5 20.185 9.789 2.402 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.284 9.560 1.903 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.648 9.048 3.406 1.00 0.00 O ATOM 0 H ASP A 5 18.654 13.775 0.896 1.00 0.00 H new ATOM 0 HA ASP A 5 20.888 12.329 2.052 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.613 11.180 2.810 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.617 10.561 1.171 1.00 0.00 H new ATOM 53 N LYS A 6 21.606 11.619 -0.265 1.00 0.00 N ATOM 54 CA LYS A 6 22.295 11.626 -1.588 1.00 0.00 C ATOM 55 C LYS A 6 21.593 10.936 -2.814 1.00 0.00 C ATOM 56 O LYS A 6 21.607 11.470 -3.926 1.00 0.00 O ATOM 57 CB LYS A 6 23.694 11.016 -1.271 1.00 0.00 C ATOM 58 CG LYS A 6 24.786 11.136 -2.356 1.00 0.00 C ATOM 59 CD LYS A 6 25.265 12.585 -2.573 1.00 0.00 C ATOM 60 CE LYS A 6 26.457 12.667 -3.529 1.00 0.00 C ATOM 61 NZ LYS A 6 26.895 14.070 -3.653 1.00 0.00 N ATOM 0 H LYS A 6 22.139 11.137 0.459 1.00 0.00 H new ATOM 0 HA LYS A 6 22.308 12.648 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.069 11.488 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.557 9.958 -1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.638 10.516 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.400 10.742 -3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.443 13.181 -2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.542 13.021 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.276 12.051 -3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.180 12.274 -4.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.705 14.125 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.113 14.646 -4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.176 14.430 -2.719 1.00 0.00 H new ATOM 74 N ARG A 7 21.024 9.734 -2.649 1.00 0.00 N ATOM 75 CA ARG A 7 20.477 8.940 -3.787 1.00 0.00 C ATOM 76 C ARG A 7 18.994 9.283 -4.164 1.00 0.00 C ATOM 77 O ARG A 7 18.708 9.467 -5.350 1.00 0.00 O ATOM 78 CB ARG A 7 20.734 7.433 -3.538 1.00 0.00 C ATOM 79 CG ARG A 7 22.225 7.027 -3.415 1.00 0.00 C ATOM 80 CD ARG A 7 22.437 5.507 -3.433 1.00 0.00 C ATOM 81 NE ARG A 7 23.818 5.168 -2.990 1.00 0.00 N ATOM 82 CZ ARG A 7 24.163 4.799 -1.756 1.00 0.00 C ATOM 83 NH1 ARG A 7 23.338 4.695 -0.762 1.00 0.00 N ATOM 84 NH2 ARG A 7 25.395 4.520 -1.534 1.00 0.00 N ATOM 0 H ARG A 7 20.925 9.279 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 7 21.020 9.232 -4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.218 7.139 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.286 6.865 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.787 7.476 -4.234 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.631 7.434 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.710 5.025 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.266 5.122 -4.438 1.00 0.00 H new ATOM 0 HE ARG A 7 24.560 5.223 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.348 4.902 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.678 4.406 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.077 4.584 -2.290 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.693 4.234 -0.601 1.00 0.00 H new ATOM 97 N CYS A 8 18.062 9.398 -3.200 1.00 0.00 N ATOM 98 CA CYS A 8 16.653 9.830 -3.459 1.00 0.00 C ATOM 99 C CYS A 8 16.393 11.175 -4.231 1.00 0.00 C ATOM 100 O CYS A 8 15.484 11.224 -5.066 1.00 0.00 O ATOM 101 CB CYS A 8 15.935 9.789 -2.091 1.00 0.00 C ATOM 102 SG CYS A 8 16.787 10.795 -0.852 1.00 0.00 S ATOM 0 H CYS A 8 18.252 9.197 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 8 16.250 9.132 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.912 10.146 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.875 8.758 -1.743 1.00 0.00 H new ATOM 107 N ALA A 9 17.150 12.248 -3.955 1.00 0.00 N ATOM 108 CA ALA A 9 17.057 13.535 -4.691 1.00 0.00 C ATOM 109 C ALA A 9 18.393 14.333 -4.565 1.00 0.00 C ATOM 110 O ALA A 9 18.588 15.053 -3.582 1.00 0.00 O ATOM 111 CB ALA A 9 15.859 14.345 -4.152 1.00 0.00 C ATOM 0 H ALA A 9 17.850 12.255 -3.213 1.00 0.00 H new ATOM 0 HA ALA A 9 16.894 13.341 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.788 15.290 -4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.941 13.776 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.001 14.542 -3.089 1.00 0.00 H new ATOM 117 N TRP A 10 19.298 14.202 -5.555 1.00 0.00 N ATOM 118 CA TRP A 10 20.614 14.921 -5.622 1.00 0.00 C ATOM 119 C TRP A 10 21.473 15.006 -4.306 1.00 0.00 C ATOM 120 O TRP A 10 22.296 14.135 -4.032 1.00 0.00 O ATOM 121 CB TRP A 10 20.500 16.199 -6.517 1.00 0.00 C ATOM 122 CG TRP A 10 19.627 17.363 -6.012 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.221 17.435 -6.112 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.006 18.526 -5.359 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.712 18.608 -5.526 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.833 19.264 -5.064 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.278 19.016 -4.962 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.917 20.476 -4.351 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.334 20.217 -4.252 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.172 20.933 -3.945 1.00 0.00 C ATOM 0 H TRP A 10 19.145 13.585 -6.352 1.00 0.00 H new ATOM 0 HA TRP A 10 21.300 14.255 -6.146 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.507 16.583 -6.679 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.116 15.892 -7.490 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.609 16.680 -6.582 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.738 18.905 -5.458 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.180 18.473 -5.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.026 21.042 -4.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.292 20.600 -3.934 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.247 21.854 -3.385 1.00 0.00 H new ATOM 141 N ARG A 11 21.313 16.059 -3.505 1.00 0.00 N ATOM 142 CA ARG A 11 21.343 15.973 -2.019 1.00 0.00 C ATOM 143 C ARG A 11 20.576 17.239 -1.501 1.00 0.00 C ATOM 144 O ARG A 11 21.178 18.286 -1.240 1.00 0.00 O ATOM 145 CB ARG A 11 22.789 15.848 -1.469 1.00 0.00 C ATOM 146 CG ARG A 11 22.864 15.648 0.061 1.00 0.00 C ATOM 147 CD ARG A 11 24.324 15.600 0.532 1.00 0.00 C ATOM 148 NE ARG A 11 24.414 15.635 2.018 1.00 0.00 N ATOM 149 CZ ARG A 11 24.359 16.737 2.763 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.186 17.932 2.288 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.507 16.618 4.032 1.00 0.00 N ATOM 0 H ARG A 11 21.158 17.004 -3.855 1.00 0.00 H new ATOM 0 HA ARG A 11 20.856 15.068 -1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.282 15.009 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.347 16.746 -1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.341 16.461 0.565 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.357 14.723 0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.800 14.693 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.872 16.444 0.112 1.00 0.00 H new ATOM 0 HE ARG A 11 24.527 14.745 2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.082 18.071 1.283 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.154 18.732 2.920 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.662 15.698 4.443 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.470 17.444 4.629 1.00 0.00 H new ATOM 164 N CYS A 12 19.242 17.173 -1.410 1.00 0.00 N ATOM 165 CA CYS A 12 18.392 18.382 -1.261 1.00 0.00 C ATOM 166 C CYS A 12 18.240 18.914 0.204 1.00 0.00 C ATOM 167 O CYS A 12 18.304 18.200 1.205 1.00 0.00 O ATOM 168 CB CYS A 12 17.054 17.996 -1.917 1.00 0.00 C ATOM 169 SG CYS A 12 15.990 19.440 -2.056 1.00 0.00 S ATOM 0 H CYS A 12 18.718 16.298 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 12 18.858 19.240 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.234 17.572 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.559 17.226 -1.325 1.00 0.00 H new HETATM 174 N NH2 A 13 18.039 20.200 0.406 1.00 0.00 N TER 177 NH2 A 13