USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 110 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot -67:sc= 1.22 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.32 USER MOD Single : A 6 THR OG1 : rot 137:sc= 0.123 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.232 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.597 -1.993 -1.694 1.00 24.53 N ATOM 2 CA GLY A 1 -11.563 -2.800 -0.488 1.00 53.14 C ATOM 3 C GLY A 1 -10.431 -3.807 -0.495 1.00 61.40 C ATOM 4 O GLY A 1 -10.660 -5.010 -0.371 1.00 15.22 O ATOM 0 H2 GLY A 1 -12.389 -1.321 -1.640 1.00 24.53 H new ATOM 0 HA2 GLY A 1 -11.459 -2.148 0.379 1.00 53.14 H new ATOM 0 HA3 GLY A 1 -12.512 -3.326 -0.380 1.00 53.14 H new ATOM 8 N ASP A 2 -9.205 -3.316 -0.642 1.00 22.41 N ATOM 9 CA ASP A 2 -8.032 -4.181 -0.666 1.00 42.35 C ATOM 10 C ASP A 2 -6.751 -3.365 -0.527 1.00 22.43 C ATOM 11 O ASP A 2 -6.724 -2.174 -0.839 1.00 35.21 O ATOM 12 CB ASP A 2 -7.997 -4.994 -1.961 1.00 33.14 C ATOM 13 CG ASP A 2 -7.109 -6.218 -1.854 1.00 72.15 C ATOM 14 OD1 ASP A 2 -7.588 -7.255 -1.348 1.00 34.33 O ATOM 15 OD2 ASP A 2 -5.936 -6.139 -2.273 1.00 11.04 O ATOM 0 H ASP A 2 -8.998 -2.323 -0.746 1.00 22.41 H new ATOM 0 HA ASP A 2 -8.099 -4.865 0.180 1.00 42.35 H new ATOM 0 HB2 ASP A 2 -9.009 -5.305 -2.218 1.00 33.14 H new ATOM 0 HB3 ASP A 2 -7.641 -4.361 -2.774 1.00 33.14 H new ATOM 20 N CYS A 3 -5.690 -4.012 -0.057 1.00 33.11 N ATOM 21 CA CYS A 3 -4.406 -3.346 0.124 1.00 3.44 C ATOM 22 C CYS A 3 -3.288 -4.125 -0.565 1.00 74.14 C ATOM 23 O CYS A 3 -3.496 -5.242 -1.039 1.00 41.30 O ATOM 24 CB CYS A 3 -4.092 -3.194 1.614 1.00 55.21 C ATOM 25 SG CYS A 3 -5.479 -2.548 2.602 1.00 61.23 S ATOM 0 H CYS A 3 -5.694 -4.998 0.206 1.00 33.11 H new ATOM 0 HA CYS A 3 -4.470 -2.357 -0.330 1.00 3.44 H new ATOM 0 HB2 CYS A 3 -3.796 -4.164 2.013 1.00 55.21 H new ATOM 0 HB3 CYS A 3 -3.237 -2.528 1.728 1.00 55.21 H new ATOM 30 N TYR A 4 -2.103 -3.527 -0.616 1.00 35.05 N ATOM 31 CA TYR A 4 -0.953 -4.161 -1.249 1.00 64.53 C ATOM 32 C TYR A 4 0.343 -3.760 -0.551 1.00 24.10 C ATOM 33 O TYR A 4 0.425 -2.697 0.066 1.00 12.44 O ATOM 34 CB TYR A 4 -0.887 -3.784 -2.730 1.00 64.44 C ATOM 35 CG TYR A 4 -1.033 -2.302 -2.984 1.00 55.02 C ATOM 36 CD1 TYR A 4 -2.289 -1.709 -3.054 1.00 44.44 C ATOM 37 CD2 TYR A 4 0.083 -1.492 -3.155 1.00 62.24 C ATOM 38 CE1 TYR A 4 -2.427 -0.355 -3.287 1.00 54.45 C ATOM 39 CE2 TYR A 4 -0.047 -0.135 -3.386 1.00 44.21 C ATOM 40 CZ TYR A 4 -1.305 0.428 -3.453 1.00 64.01 C ATOM 41 OH TYR A 4 -1.439 1.778 -3.684 1.00 44.53 O ATOM 0 H TYR A 4 -1.914 -2.604 -0.226 1.00 35.05 H new ATOM 0 HA TYR A 4 -1.072 -5.241 -1.162 1.00 64.53 H new ATOM 0 HB2 TYR A 4 0.064 -4.122 -3.140 1.00 64.44 H new ATOM 0 HB3 TYR A 4 -1.673 -4.315 -3.267 1.00 64.44 H new ATOM 0 HD1 TYR A 4 -3.171 -2.318 -2.924 1.00 44.44 H new ATOM 0 HD2 TYR A 4 1.069 -1.930 -3.107 1.00 62.24 H new ATOM 0 HE1 TYR A 4 -3.410 0.089 -3.339 1.00 54.45 H new ATOM 0 HE2 TYR A 4 0.831 0.481 -3.513 1.00 44.21 H new ATOM 0 HH TYR A 4 -0.552 2.184 -3.777 1.00 44.53 H new ATOM 51 N TRP A 5 1.352 -4.617 -0.654 1.00 22.25 N ATOM 52 CA TRP A 5 2.646 -4.352 -0.034 1.00 14.12 C ATOM 53 C TRP A 5 3.544 -3.550 -0.969 1.00 53.52 C ATOM 54 O TRP A 5 3.504 -3.726 -2.187 1.00 10.14 O ATOM 55 CB TRP A 5 3.329 -5.665 0.348 1.00 43.30 C ATOM 56 CG TRP A 5 4.804 -5.523 0.574 1.00 11.32 C ATOM 57 CD1 TRP A 5 5.805 -6.029 -0.205 1.00 1.11 C ATOM 58 CD2 TRP A 5 5.443 -4.832 1.653 1.00 1.20 C ATOM 59 NE1 TRP A 5 7.028 -5.693 0.324 1.00 0.34 N ATOM 60 CE2 TRP A 5 6.834 -4.958 1.463 1.00 51.25 C ATOM 61 CE3 TRP A 5 4.977 -4.116 2.759 1.00 12.32 C ATOM 62 CZ2 TRP A 5 7.758 -4.396 2.339 1.00 63.54 C ATOM 63 CZ3 TRP A 5 5.896 -3.559 3.628 1.00 41.41 C ATOM 64 CH2 TRP A 5 7.273 -3.702 3.414 1.00 75.22 C ATOM 0 H TRP A 5 1.300 -5.501 -1.160 1.00 22.25 H new ATOM 0 HA TRP A 5 2.476 -3.764 0.868 1.00 14.12 H new ATOM 0 HB2 TRP A 5 2.866 -6.057 1.253 1.00 43.30 H new ATOM 0 HB3 TRP A 5 3.158 -6.398 -0.440 1.00 43.30 H new ATOM 0 HD1 TRP A 5 5.657 -6.608 -1.105 1.00 1.11 H new ATOM 0 HE1 TRP A 5 7.934 -5.950 -0.068 1.00 0.34 H new ATOM 0 HE3 TRP A 5 3.917 -4.000 2.932 1.00 12.32 H new ATOM 0 HZ2 TRP A 5 8.820 -4.504 2.176 1.00 63.54 H new ATOM 0 HZ3 TRP A 5 5.547 -3.004 4.486 1.00 41.41 H new ATOM 0 HH2 TRP A 5 7.966 -3.255 4.112 1.00 75.22 H new ATOM 75 N THR A 6 4.355 -2.669 -0.393 1.00 34.41 N ATOM 76 CA THR A 6 5.262 -1.839 -1.176 1.00 22.40 C ATOM 77 C THR A 6 6.573 -1.605 -0.432 1.00 42.31 C ATOM 78 O THR A 6 6.616 -1.649 0.798 1.00 13.42 O ATOM 79 CB THR A 6 4.627 -0.477 -1.515 1.00 62.02 C ATOM 80 OG1 THR A 6 4.303 0.226 -0.310 1.00 51.42 O ATOM 81 CG2 THR A 6 3.373 -0.659 -2.355 1.00 53.54 C ATOM 0 H THR A 6 4.402 -2.512 0.614 1.00 34.41 H new ATOM 0 HA THR A 6 5.463 -2.378 -2.102 1.00 22.40 H new ATOM 0 HB THR A 6 5.349 0.103 -2.090 1.00 62.02 H new ATOM 0 HG1 THR A 6 4.558 1.168 -0.402 1.00 51.42 H new ATOM 0 HG21 THR A 6 2.942 0.316 -2.582 1.00 53.54 H new ATOM 0 HG22 THR A 6 3.628 -1.168 -3.284 1.00 53.54 H new ATOM 0 HG23 THR A 6 2.648 -1.256 -1.802 1.00 53.54 H new ATOM 89 N SER A 7 7.639 -1.356 -1.186 1.00 53.14 N ATOM 90 CA SER A 7 8.952 -1.118 -0.598 1.00 43.41 C ATOM 91 C SER A 7 9.041 0.291 -0.020 1.00 44.25 C ATOM 92 O SER A 7 9.218 0.471 1.185 1.00 24.31 O ATOM 93 CB SER A 7 10.048 -1.322 -1.645 1.00 2.55 C ATOM 94 OG SER A 7 11.254 -0.690 -1.252 1.00 32.11 O ATOM 0 H SER A 7 7.619 -1.314 -2.205 1.00 53.14 H new ATOM 0 HA SER A 7 9.095 -1.834 0.211 1.00 43.41 H new ATOM 0 HB2 SER A 7 10.223 -2.388 -1.790 1.00 2.55 H new ATOM 0 HB3 SER A 7 9.719 -0.920 -2.603 1.00 2.55 H new ATOM 0 HG SER A 7 11.939 -0.837 -1.938 1.00 32.11 H new ATOM 100 N THR A 8 8.917 1.289 -0.889 1.00 21.22 N ATOM 101 CA THR A 8 8.984 2.682 -0.467 1.00 22.44 C ATOM 102 C THR A 8 7.776 3.060 0.381 1.00 13.50 C ATOM 103 O THR A 8 6.696 2.479 0.259 1.00 62.43 O ATOM 104 CB THR A 8 9.065 3.633 -1.677 1.00 63.14 C ATOM 105 OG1 THR A 8 7.910 3.468 -2.507 1.00 51.41 O ATOM 106 CG2 THR A 8 10.322 3.368 -2.490 1.00 3.41 C ATOM 0 H THR A 8 8.770 1.158 -1.890 1.00 21.22 H new ATOM 0 HA THR A 8 9.890 2.787 0.130 1.00 22.44 H new ATOM 0 HB THR A 8 9.102 4.657 -1.305 1.00 63.14 H new ATOM 0 HG1 THR A 8 7.968 4.077 -3.273 1.00 51.41 H new ATOM 0 HG21 THR A 8 10.357 4.051 -3.339 1.00 3.41 H new ATOM 0 HG22 THR A 8 11.200 3.523 -1.863 1.00 3.41 H new ATOM 0 HG23 THR A 8 10.311 2.340 -2.852 1.00 3.41 H new ATOM 114 N PRO A 9 7.956 4.056 1.261 1.00 50.42 N ATOM 115 CA PRO A 9 6.890 4.533 2.147 1.00 13.42 C ATOM 116 C PRO A 9 5.793 5.272 1.387 1.00 52.12 C ATOM 117 O PRO A 9 6.057 6.054 0.473 1.00 74.01 O ATOM 118 CB PRO A 9 7.618 5.486 3.097 1.00 34.43 C ATOM 119 CG PRO A 9 8.809 5.948 2.330 1.00 34.41 C ATOM 120 CD PRO A 9 9.216 4.792 1.460 1.00 14.43 C ATOM 0 HA PRO A 9 6.382 3.712 2.653 1.00 13.42 H new ATOM 0 HB2 PRO A 9 6.981 6.324 3.382 1.00 34.43 H new ATOM 0 HB3 PRO A 9 7.911 4.981 4.017 1.00 34.43 H new ATOM 0 HG2 PRO A 9 8.569 6.824 1.728 1.00 34.41 H new ATOM 0 HG3 PRO A 9 9.618 6.235 3.002 1.00 34.41 H new ATOM 0 HD2 PRO A 9 9.638 5.130 0.514 1.00 14.43 H new ATOM 0 HD3 PRO A 9 9.972 4.172 1.943 1.00 14.43 H new ATOM 128 N PRO A 10 4.533 5.020 1.771 1.00 74.23 N ATOM 129 CA PRO A 10 4.208 4.090 2.857 1.00 34.32 C ATOM 130 C PRO A 10 4.486 2.639 2.482 1.00 35.23 C ATOM 131 O PRO A 10 4.224 2.218 1.354 1.00 75.23 O ATOM 132 CB PRO A 10 2.708 4.309 3.073 1.00 70.11 C ATOM 133 CG PRO A 10 2.207 4.815 1.765 1.00 50.21 C ATOM 134 CD PRO A 10 3.329 5.624 1.176 1.00 0.52 C ATOM 0 HA PRO A 10 4.813 4.273 3.745 1.00 34.32 H new ATOM 0 HB2 PRO A 10 2.209 3.382 3.356 1.00 70.11 H new ATOM 0 HB3 PRO A 10 2.524 5.027 3.872 1.00 70.11 H new ATOM 0 HG2 PRO A 10 1.933 3.990 1.107 1.00 50.21 H new ATOM 0 HG3 PRO A 10 1.314 5.426 1.899 1.00 50.21 H new ATOM 0 HD2 PRO A 10 3.343 5.560 0.088 1.00 0.52 H new ATOM 0 HD3 PRO A 10 3.241 6.680 1.432 1.00 0.52 H new ATOM 142 N PHE A 11 5.020 1.879 3.431 1.00 53.33 N ATOM 143 CA PHE A 11 5.334 0.474 3.200 1.00 1.13 C ATOM 144 C PHE A 11 4.073 -0.318 2.866 1.00 43.21 C ATOM 145 O PHE A 11 4.133 -1.348 2.195 1.00 40.30 O ATOM 146 CB PHE A 11 6.017 -0.128 4.429 1.00 71.02 C ATOM 147 CG PHE A 11 7.115 0.733 4.986 1.00 70.01 C ATOM 148 CD1 PHE A 11 8.035 1.335 4.145 1.00 35.55 C ATOM 149 CD2 PHE A 11 7.226 0.940 6.352 1.00 11.52 C ATOM 150 CE1 PHE A 11 9.047 2.129 4.654 1.00 42.51 C ATOM 151 CE2 PHE A 11 8.234 1.732 6.867 1.00 21.54 C ATOM 152 CZ PHE A 11 9.147 2.326 6.017 1.00 33.22 C ATOM 0 H PHE A 11 5.245 2.212 4.368 1.00 53.33 H new ATOM 0 HA PHE A 11 6.014 0.416 2.350 1.00 1.13 H new ATOM 0 HB2 PHE A 11 5.270 -0.297 5.204 1.00 71.02 H new ATOM 0 HB3 PHE A 11 6.428 -1.102 4.166 1.00 71.02 H new ATOM 0 HD1 PHE A 11 7.962 1.183 3.078 1.00 35.55 H new ATOM 0 HD2 PHE A 11 6.516 0.477 7.021 1.00 11.52 H new ATOM 0 HE1 PHE A 11 9.758 2.594 3.987 1.00 42.51 H new ATOM 0 HE2 PHE A 11 8.308 1.887 7.933 1.00 21.54 H new ATOM 0 HZ PHE A 11 9.937 2.943 6.418 1.00 33.22 H new ATOM 162 N PHE A 12 2.931 0.171 3.339 1.00 63.44 N ATOM 163 CA PHE A 12 1.656 -0.491 3.094 1.00 40.13 C ATOM 164 C PHE A 12 0.598 0.515 2.649 1.00 61.12 C ATOM 165 O PHE A 12 0.376 1.532 3.306 1.00 34.11 O ATOM 166 CB PHE A 12 1.184 -1.220 4.354 1.00 23.01 C ATOM 167 CG PHE A 12 0.209 -2.327 4.076 1.00 51.44 C ATOM 168 CD1 PHE A 12 0.628 -3.502 3.471 1.00 31.12 C ATOM 169 CD2 PHE A 12 -1.128 -2.195 4.418 1.00 24.43 C ATOM 170 CE1 PHE A 12 -0.267 -4.524 3.214 1.00 61.21 C ATOM 171 CE2 PHE A 12 -2.026 -3.213 4.164 1.00 53.54 C ATOM 172 CZ PHE A 12 -1.596 -4.378 3.560 1.00 71.02 C ATOM 0 H PHE A 12 2.863 1.024 3.894 1.00 63.44 H new ATOM 0 HA PHE A 12 1.801 -1.218 2.295 1.00 40.13 H new ATOM 0 HB2 PHE A 12 2.050 -1.631 4.872 1.00 23.01 H new ATOM 0 HB3 PHE A 12 0.721 -0.500 5.029 1.00 23.01 H new ATOM 0 HD1 PHE A 12 1.666 -3.620 3.197 1.00 31.12 H new ATOM 0 HD2 PHE A 12 -1.471 -1.286 4.889 1.00 24.43 H new ATOM 0 HE1 PHE A 12 0.073 -5.435 2.744 1.00 61.21 H new ATOM 0 HE2 PHE A 12 -3.064 -3.098 4.438 1.00 53.54 H new ATOM 0 HZ PHE A 12 -2.298 -5.174 3.359 1.00 71.02 H new ATOM 182 N THR A 13 -0.052 0.223 1.526 1.00 33.02 N ATOM 183 CA THR A 13 -1.085 1.102 0.991 1.00 43.33 C ATOM 184 C THR A 13 -2.396 0.351 0.792 1.00 70.15 C ATOM 185 O THR A 13 -2.401 -0.826 0.432 1.00 11.33 O ATOM 186 CB THR A 13 -0.653 1.723 -0.351 1.00 53.23 C ATOM 187 OG1 THR A 13 0.535 2.502 -0.171 1.00 52.03 O ATOM 188 CG2 THR A 13 -1.759 2.599 -0.922 1.00 65.14 C ATOM 0 H THR A 13 0.119 -0.615 0.970 1.00 33.02 H new ATOM 0 HA THR A 13 -1.233 1.898 1.721 1.00 43.33 H new ATOM 0 HB THR A 13 -0.453 0.914 -1.053 1.00 53.23 H new ATOM 0 HG1 THR A 13 0.804 2.892 -1.029 1.00 52.03 H new ATOM 0 HG21 THR A 13 -1.432 3.027 -1.870 1.00 65.14 H new ATOM 0 HG22 THR A 13 -2.653 1.997 -1.085 1.00 65.14 H new ATOM 0 HG23 THR A 13 -1.986 3.402 -0.221 1.00 65.14 H new ATOM 196 N CYS A 14 -3.508 1.039 1.030 1.00 43.44 N ATOM 197 CA CYS A 14 -4.827 0.437 0.877 1.00 53.32 C ATOM 198 C CYS A 14 -5.653 1.193 -0.160 1.00 1.20 C ATOM 199 O CYS A 14 -5.268 2.273 -0.609 1.00 33.12 O ATOM 200 CB CYS A 14 -5.563 0.423 2.219 1.00 2.41 C ATOM 201 SG CYS A 14 -4.922 -0.803 3.404 1.00 53.43 S ATOM 0 H CYS A 14 -3.522 2.014 1.330 1.00 43.44 H new ATOM 0 HA CYS A 14 -4.693 -0.588 0.532 1.00 53.32 H new ATOM 0 HB2 CYS A 14 -5.498 1.414 2.667 1.00 2.41 H new ATOM 0 HB3 CYS A 14 -6.619 0.222 2.040 1.00 2.41 H new ATOM 206 N THR A 15 -6.791 0.617 -0.537 1.00 74.50 N ATOM 207 CA THR A 15 -7.671 1.235 -1.521 1.00 43.14 C ATOM 208 C THR A 15 -9.101 1.320 -1.002 1.00 33.31 C ATOM 209 O THR A 15 -9.533 0.526 -0.166 1.00 14.13 O ATOM 210 CB THR A 15 -7.664 0.455 -2.849 1.00 50.31 C ATOM 211 OG1 THR A 15 -8.105 -0.890 -2.629 1.00 52.32 O ATOM 212 CG2 THR A 15 -6.272 0.442 -3.462 1.00 33.45 C ATOM 0 H THR A 15 -7.124 -0.277 -0.175 1.00 74.50 H new ATOM 0 HA THR A 15 -7.291 2.241 -1.698 1.00 43.14 H new ATOM 0 HB THR A 15 -8.344 0.953 -3.540 1.00 50.31 H new ATOM 0 HG1 THR A 15 -7.444 -1.366 -2.084 1.00 52.32 H new ATOM 0 HG21 THR A 15 -6.292 -0.115 -4.399 1.00 33.45 H new ATOM 0 HG22 THR A 15 -5.950 1.465 -3.655 1.00 33.45 H new ATOM 0 HG23 THR A 15 -5.575 -0.034 -2.772 1.00 33.45 H new ATOM 220 N PRO A 16 -9.857 2.306 -1.508 1.00 30.54 N ATOM 221 CA PRO A 16 -11.252 2.519 -1.110 1.00 22.02 C ATOM 222 C PRO A 16 -12.174 1.417 -1.621 1.00 31.14 C ATOM 223 O PRO A 16 -13.254 1.194 -1.074 1.00 64.42 O ATOM 224 CB PRO A 16 -11.607 3.858 -1.761 1.00 2.03 C ATOM 225 CG PRO A 16 -10.683 3.971 -2.924 1.00 43.31 C ATOM 226 CD PRO A 16 -9.407 3.291 -2.507 1.00 14.51 C ATOM 0 HA PRO A 16 -11.373 2.512 -0.027 1.00 22.02 H new ATOM 0 HB2 PRO A 16 -12.649 3.879 -2.080 1.00 2.03 H new ATOM 0 HB3 PRO A 16 -11.470 4.685 -1.065 1.00 2.03 H new ATOM 0 HG2 PRO A 16 -11.108 3.495 -3.808 1.00 43.31 H new ATOM 0 HG3 PRO A 16 -10.503 5.015 -3.180 1.00 43.31 H new ATOM 0 HD2 PRO A 16 -8.913 2.810 -3.351 1.00 14.51 H new ATOM 0 HD3 PRO A 16 -8.695 3.998 -2.082 1.00 14.51 H new ATOM 234 N ASP A 17 -11.742 0.732 -2.674 1.00 42.25 N ATOM 235 CA ASP A 17 -12.529 -0.348 -3.258 1.00 44.11 C ATOM 236 C ASP A 17 -12.700 -1.495 -2.266 1.00 73.21 C ATOM 237 O ASP A 17 -13.790 -2.052 -2.128 1.00 73.41 O ATOM 238 CB ASP A 17 -11.862 -0.860 -4.536 1.00 42.32 C ATOM 239 CG ASP A 17 -12.508 -2.129 -5.058 1.00 63.11 C ATOM 240 OD1 ASP A 17 -13.749 -2.237 -4.982 1.00 22.41 O ATOM 241 OD2 ASP A 17 -11.770 -3.014 -5.542 1.00 71.14 O ATOM 0 H ASP A 17 -10.852 0.905 -3.141 1.00 42.25 H new ATOM 0 HA ASP A 17 -13.515 0.047 -3.504 1.00 44.11 H new ATOM 0 HB2 ASP A 17 -11.913 -0.088 -5.303 1.00 42.32 H new ATOM 0 HB3 ASP A 17 -10.806 -1.047 -4.341 1.00 42.32 H new