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 -68:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.34 USER MOD Single : A 6 THR OG1 : rot 136: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= -0.206 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.588 -1.998 -1.588 1.00 22.31 N ATOM 2 CA GLY A 1 -11.534 -2.778 -0.367 1.00 45.13 C ATOM 3 C GLY A 1 -10.398 -3.783 -0.370 1.00 72.42 C ATOM 4 O GLY A 1 -10.603 -4.962 -0.084 1.00 25.11 O ATOM 0 H2 GLY A 1 -12.381 -1.327 -1.536 1.00 22.31 H new ATOM 0 HA2 GLY A 1 -11.419 -2.107 0.484 1.00 45.13 H new ATOM 0 HA3 GLY A 1 -12.480 -3.304 -0.233 1.00 45.13 H new ATOM 8 N ASP A 2 -9.198 -3.315 -0.696 1.00 3.24 N ATOM 9 CA ASP A 2 -8.025 -4.181 -0.738 1.00 62.13 C ATOM 10 C ASP A 2 -6.744 -3.368 -0.585 1.00 32.44 C ATOM 11 O ASP A 2 -6.713 -2.174 -0.886 1.00 12.10 O ATOM 12 CB ASP A 2 -7.991 -4.968 -2.048 1.00 3.34 C ATOM 13 CG ASP A 2 -8.765 -6.269 -1.963 1.00 64.30 C ATOM 14 OD1 ASP A 2 -8.255 -7.221 -1.335 1.00 5.44 O ATOM 15 OD2 ASP A 2 -9.878 -6.336 -2.524 1.00 50.21 O ATOM 0 H ASP A 2 -9.012 -2.341 -0.935 1.00 3.24 H new ATOM 0 HA ASP A 2 -8.091 -4.881 0.095 1.00 62.13 H new ATOM 0 HB2 ASP A 2 -8.405 -4.354 -2.848 1.00 3.34 H new ATOM 0 HB3 ASP A 2 -6.956 -5.181 -2.313 1.00 3.34 H new ATOM 20 N CYS A 3 -5.687 -4.020 -0.113 1.00 5.41 N ATOM 21 CA CYS A 3 -4.403 -3.358 0.081 1.00 41.24 C ATOM 22 C CYS A 3 -3.281 -4.134 -0.602 1.00 1.52 C ATOM 23 O CYS A 3 -3.487 -5.250 -1.084 1.00 35.34 O ATOM 24 CB CYS A 3 -4.101 -3.214 1.575 1.00 10.22 C ATOM 25 SG CYS A 3 -5.494 -2.571 2.556 1.00 43.33 S ATOM 0 H CYS A 3 -5.695 -5.007 0.142 1.00 5.41 H new ATOM 0 HA CYS A 3 -4.462 -2.367 -0.370 1.00 41.24 H new ATOM 0 HB2 CYS A 3 -3.810 -4.187 1.971 1.00 10.22 H new ATOM 0 HB3 CYS A 3 -3.246 -2.550 1.700 1.00 10.22 H new ATOM 30 N TYR A 4 -2.095 -3.538 -0.642 1.00 4.11 N ATOM 31 CA TYR A 4 -0.941 -4.172 -1.269 1.00 62.33 C ATOM 32 C TYR A 4 0.351 -3.767 -0.566 1.00 5.21 C ATOM 33 O TYR A 4 0.431 -2.702 0.045 1.00 34.43 O ATOM 34 CB TYR A 4 -0.869 -3.797 -2.749 1.00 34.24 C ATOM 35 CG TYR A 4 -1.020 -2.314 -3.007 1.00 60.30 C ATOM 36 CD1 TYR A 4 -2.276 -1.727 -3.083 1.00 11.14 C ATOM 37 CD2 TYR A 4 0.095 -1.502 -3.174 1.00 35.23 C ATOM 38 CE1 TYR A 4 -2.419 -0.373 -3.319 1.00 72.51 C ATOM 39 CE2 TYR A 4 -0.038 -0.147 -3.409 1.00 34.32 C ATOM 40 CZ TYR A 4 -1.297 0.413 -3.480 1.00 42.21 C ATOM 41 OH TYR A 4 -1.433 1.762 -3.715 1.00 54.41 O ATOM 0 H TYR A 4 -1.907 -2.616 -0.248 1.00 4.11 H new ATOM 0 HA TYR A 4 -1.058 -5.252 -1.180 1.00 62.33 H new ATOM 0 HB2 TYR A 4 0.086 -4.132 -3.154 1.00 34.24 H new ATOM 0 HB3 TYR A 4 -1.650 -4.332 -3.289 1.00 34.24 H new ATOM 0 HD1 TYR A 4 -3.156 -2.339 -2.955 1.00 11.14 H new ATOM 0 HD2 TYR A 4 1.082 -1.937 -3.119 1.00 35.23 H new ATOM 0 HE1 TYR A 4 -3.403 0.067 -3.377 1.00 72.51 H new ATOM 0 HE2 TYR A 4 0.839 0.471 -3.536 1.00 34.32 H new ATOM 0 HH TYR A 4 -0.546 2.170 -3.804 1.00 54.41 H new ATOM 51 N TRP A 5 1.361 -4.625 -0.661 1.00 64.43 N ATOM 52 CA TRP A 5 2.651 -4.358 -0.035 1.00 32.40 C ATOM 53 C TRP A 5 3.551 -3.555 -0.967 1.00 24.32 C ATOM 54 O TRP A 5 3.518 -3.732 -2.185 1.00 71.13 O ATOM 55 CB TRP A 5 3.336 -5.669 0.352 1.00 52.53 C ATOM 56 CG TRP A 5 4.809 -5.525 0.584 1.00 71.21 C ATOM 57 CD1 TRP A 5 5.814 -6.030 -0.191 1.00 22.55 C ATOM 58 CD2 TRP A 5 5.442 -4.831 1.665 1.00 0.05 C ATOM 59 NE1 TRP A 5 7.034 -5.690 0.342 1.00 45.23 N ATOM 60 CE2 TRP A 5 6.833 -4.955 1.480 1.00 61.41 C ATOM 61 CE3 TRP A 5 4.971 -4.115 2.768 1.00 11.52 C ATOM 62 CZ2 TRP A 5 7.753 -4.391 2.360 1.00 24.33 C ATOM 63 CZ3 TRP A 5 5.885 -3.556 3.640 1.00 1.51 C ATOM 64 CH2 TRP A 5 7.263 -3.696 3.432 1.00 42.52 C ATOM 0 H TRP A 5 1.312 -5.510 -1.165 1.00 64.43 H new ATOM 0 HA TRP A 5 2.475 -3.770 0.866 1.00 32.40 H new ATOM 0 HB2 TRP A 5 2.870 -6.061 1.256 1.00 52.53 H new ATOM 0 HB3 TRP A 5 3.170 -6.403 -0.436 1.00 52.53 H new ATOM 0 HD1 TRP A 5 5.671 -6.611 -1.090 1.00 22.55 H new ATOM 0 HE1 TRP A 5 7.942 -5.944 -0.047 1.00 45.23 H new ATOM 0 HE3 TRP A 5 3.910 -4.000 2.936 1.00 11.52 H new ATOM 0 HZ2 TRP A 5 8.816 -4.498 2.202 1.00 24.33 H new ATOM 0 HZ3 TRP A 5 5.531 -3.002 4.497 1.00 1.51 H new ATOM 0 HH2 TRP A 5 7.952 -3.247 4.131 1.00 42.52 H new ATOM 75 N THR A 6 4.358 -2.670 -0.387 1.00 1.40 N ATOM 76 CA THR A 6 5.268 -1.840 -1.166 1.00 50.31 C ATOM 77 C THR A 6 6.574 -1.603 -0.417 1.00 0.34 C ATOM 78 O THR A 6 6.612 -1.642 0.813 1.00 2.42 O ATOM 79 CB THR A 6 4.632 -0.480 -1.509 1.00 12.33 C ATOM 80 OG1 THR A 6 4.301 0.223 -0.307 1.00 34.11 O ATOM 81 CG2 THR A 6 3.381 -0.665 -2.356 1.00 43.22 C ATOM 0 H THR A 6 4.399 -2.510 0.620 1.00 1.40 H new ATOM 0 HA THR A 6 5.476 -2.380 -2.090 1.00 50.31 H new ATOM 0 HB THR A 6 5.356 0.100 -2.081 1.00 12.33 H new ATOM 0 HG1 THR A 6 4.569 1.162 -0.393 1.00 34.11 H new ATOM 0 HG21 THR A 6 2.950 0.309 -2.585 1.00 43.22 H new ATOM 0 HG22 THR A 6 3.642 -1.174 -3.284 1.00 43.22 H new ATOM 0 HG23 THR A 6 2.654 -1.263 -1.806 1.00 43.22 H new ATOM 89 N SER A 7 7.644 -1.355 -1.166 1.00 13.53 N ATOM 90 CA SER A 7 8.954 -1.115 -0.573 1.00 55.30 C ATOM 91 C SER A 7 9.038 0.296 0.004 1.00 45.30 C ATOM 92 O SER A 7 9.210 0.477 1.210 1.00 41.41 O ATOM 93 CB SER A 7 10.055 -1.318 -1.615 1.00 40.24 C ATOM 94 OG SER A 7 11.279 -0.749 -1.182 1.00 13.44 O ATOM 0 H SER A 7 7.629 -1.315 -2.185 1.00 13.53 H new ATOM 0 HA SER A 7 9.095 -1.830 0.237 1.00 55.30 H new ATOM 0 HB2 SER A 7 10.191 -2.383 -1.801 1.00 40.24 H new ATOM 0 HB3 SER A 7 9.754 -0.865 -2.560 1.00 40.24 H new ATOM 0 HG SER A 7 11.967 -0.894 -1.865 1.00 13.44 H new ATOM 100 N THR A 8 8.916 1.292 -0.867 1.00 21.43 N ATOM 101 CA THR A 8 8.979 2.686 -0.447 1.00 63.35 C ATOM 102 C THR A 8 7.766 3.062 0.397 1.00 35.03 C ATOM 103 O THR A 8 6.688 2.479 0.271 1.00 33.43 O ATOM 104 CB THR A 8 9.063 3.635 -1.657 1.00 40.13 C ATOM 105 OG1 THR A 8 7.913 3.467 -2.492 1.00 51.23 O ATOM 106 CG2 THR A 8 10.325 3.372 -2.464 1.00 50.43 C ATOM 0 H THR A 8 8.773 1.159 -1.868 1.00 21.43 H new ATOM 0 HA THR A 8 9.883 2.794 0.153 1.00 63.35 H new ATOM 0 HB THR A 8 9.095 4.659 -1.286 1.00 40.13 H new ATOM 0 HG1 THR A 8 7.973 4.075 -3.258 1.00 51.23 H new ATOM 0 HG21 THR A 8 10.362 4.054 -3.313 1.00 50.43 H new ATOM 0 HG22 THR A 8 11.200 3.530 -1.833 1.00 50.43 H new ATOM 0 HG23 THR A 8 10.318 2.343 -2.825 1.00 50.43 H new ATOM 114 N PRO A 9 7.940 4.059 1.276 1.00 31.42 N ATOM 115 CA PRO A 9 6.869 4.535 2.156 1.00 32.44 C ATOM 116 C PRO A 9 5.775 5.272 1.390 1.00 61.42 C ATOM 117 O PRO A 9 6.041 6.053 0.477 1.00 35.41 O ATOM 118 CB PRO A 9 7.591 5.492 3.109 1.00 4.21 C ATOM 119 CG PRO A 9 8.785 5.955 2.346 1.00 73.45 C ATOM 120 CD PRO A 9 9.197 4.798 1.480 1.00 24.44 C ATOM 0 HA PRO A 9 6.360 3.713 2.660 1.00 32.44 H new ATOM 0 HB2 PRO A 9 6.951 6.329 3.390 1.00 4.21 H new ATOM 0 HB3 PRO A 9 7.881 4.989 4.031 1.00 4.21 H new ATOM 0 HG2 PRO A 9 8.546 6.830 1.741 1.00 73.45 H new ATOM 0 HG3 PRO A 9 9.591 6.244 3.020 1.00 73.45 H new ATOM 0 HD2 PRO A 9 9.623 5.135 0.535 1.00 24.44 H new ATOM 0 HD3 PRO A 9 9.952 4.180 1.967 1.00 24.44 H new ATOM 128 N PRO A 10 4.513 5.019 1.770 1.00 25.21 N ATOM 129 CA PRO A 10 4.184 4.091 2.856 1.00 63.40 C ATOM 130 C PRO A 10 4.467 2.639 2.483 1.00 74.23 C ATOM 131 O PRO A 10 4.210 2.216 1.356 1.00 32.34 O ATOM 132 CB PRO A 10 2.684 4.307 3.065 1.00 54.43 C ATOM 133 CG PRO A 10 2.188 4.810 1.754 1.00 53.11 C ATOM 134 CD PRO A 10 3.312 5.620 1.169 1.00 53.30 C ATOM 0 HA PRO A 10 4.783 4.277 3.747 1.00 63.40 H new ATOM 0 HB2 PRO A 10 2.186 3.379 3.347 1.00 54.43 H new ATOM 0 HB3 PRO A 10 2.495 5.026 3.862 1.00 54.43 H new ATOM 0 HG2 PRO A 10 1.919 3.984 1.096 1.00 53.11 H new ATOM 0 HG3 PRO A 10 1.294 5.420 1.883 1.00 53.11 H new ATOM 0 HD2 PRO A 10 3.331 5.554 0.081 1.00 53.30 H new ATOM 0 HD3 PRO A 10 3.221 6.676 1.423 1.00 53.30 H new ATOM 142 N PHE A 11 4.997 1.881 3.437 1.00 52.10 N ATOM 143 CA PHE A 11 5.315 0.476 3.207 1.00 62.13 C ATOM 144 C PHE A 11 4.057 -0.318 2.870 1.00 55.32 C ATOM 145 O PHE A 11 4.121 -1.352 2.203 1.00 61.42 O ATOM 146 CB PHE A 11 5.993 -0.123 4.442 1.00 3.13 C ATOM 147 CG PHE A 11 7.088 0.740 5.002 1.00 4.31 C ATOM 148 CD1 PHE A 11 8.011 1.343 4.163 1.00 3.31 C ATOM 149 CD2 PHE A 11 7.194 0.949 6.367 1.00 51.44 C ATOM 150 CE1 PHE A 11 9.019 2.137 4.675 1.00 43.14 C ATOM 151 CE2 PHE A 11 8.199 1.741 6.886 1.00 35.11 C ATOM 152 CZ PHE A 11 9.113 2.338 6.039 1.00 45.51 C ATOM 0 H PHE A 11 5.215 2.215 4.376 1.00 52.10 H new ATOM 0 HA PHE A 11 5.998 0.418 2.360 1.00 62.13 H new ATOM 0 HB2 PHE A 11 5.242 -0.290 5.214 1.00 3.13 H new ATOM 0 HB3 PHE A 11 6.406 -1.098 4.183 1.00 3.13 H new ATOM 0 HD1 PHE A 11 7.942 1.191 3.096 1.00 3.31 H new ATOM 0 HD2 PHE A 11 6.481 0.487 7.034 1.00 51.44 H new ATOM 0 HE1 PHE A 11 9.733 2.600 4.010 1.00 43.14 H new ATOM 0 HE2 PHE A 11 8.271 1.894 7.953 1.00 35.11 H new ATOM 0 HZ PHE A 11 9.899 2.960 6.442 1.00 45.51 H new ATOM 162 N PHE A 12 2.912 0.172 3.335 1.00 41.51 N ATOM 163 CA PHE A 12 1.638 -0.492 3.083 1.00 62.34 C ATOM 164 C PHE A 12 0.582 0.511 2.631 1.00 74.31 C ATOM 165 O PHE A 12 0.358 1.533 3.283 1.00 43.54 O ATOM 166 CB PHE A 12 1.161 -1.220 4.343 1.00 31.33 C ATOM 167 CG PHE A 12 0.154 -2.299 4.066 1.00 20.21 C ATOM 168 CD1 PHE A 12 0.529 -3.464 3.415 1.00 61.53 C ATOM 169 CD2 PHE A 12 -1.166 -2.150 4.457 1.00 32.04 C ATOM 170 CE1 PHE A 12 -0.395 -4.459 3.159 1.00 73.23 C ATOM 171 CE2 PHE A 12 -2.095 -3.141 4.203 1.00 52.33 C ATOM 172 CZ PHE A 12 -1.709 -4.298 3.555 1.00 34.22 C ATOM 0 H PHE A 12 2.840 1.026 3.888 1.00 41.51 H new ATOM 0 HA PHE A 12 1.787 -1.220 2.285 1.00 62.34 H new ATOM 0 HB2 PHE A 12 2.022 -1.658 4.848 1.00 31.33 H new ATOM 0 HB3 PHE A 12 0.725 -0.494 5.029 1.00 31.33 H new ATOM 0 HD1 PHE A 12 1.555 -3.595 3.104 1.00 61.53 H new ATOM 0 HD2 PHE A 12 -1.473 -1.249 4.966 1.00 32.04 H new ATOM 0 HE1 PHE A 12 -0.091 -5.362 2.650 1.00 73.23 H new ATOM 0 HE2 PHE A 12 -3.122 -3.011 4.511 1.00 52.33 H new ATOM 0 HZ PHE A 12 -2.433 -5.075 3.358 1.00 34.22 H new ATOM 182 N THR A 13 -0.065 0.215 1.509 1.00 11.22 N ATOM 183 CA THR A 13 -1.097 1.092 0.967 1.00 43.45 C ATOM 184 C THR A 13 -2.408 0.339 0.768 1.00 24.25 C ATOM 185 O THR A 13 -2.411 -0.841 0.412 1.00 34.21 O ATOM 186 CB THR A 13 -0.662 1.707 -0.377 1.00 64.14 C ATOM 187 OG1 THR A 13 0.526 2.487 -0.197 1.00 42.44 O ATOM 188 CG2 THR A 13 -1.766 2.581 -0.953 1.00 3.11 C ATOM 0 H THR A 13 0.107 -0.625 0.957 1.00 11.22 H new ATOM 0 HA THR A 13 -1.246 1.892 1.692 1.00 43.45 H new ATOM 0 HB THR A 13 -0.460 0.895 -1.076 1.00 64.14 H new ATOM 0 HG1 THR A 13 0.797 2.873 -1.056 1.00 42.44 H new ATOM 0 HG21 THR A 13 -1.437 3.005 -1.902 1.00 3.11 H new ATOM 0 HG22 THR A 13 -2.660 1.978 -1.115 1.00 3.11 H new ATOM 0 HG23 THR A 13 -1.993 3.387 -0.255 1.00 3.11 H new ATOM 196 N CYS A 14 -3.520 1.027 0.998 1.00 14.14 N ATOM 197 CA CYS A 14 -4.839 0.425 0.843 1.00 21.20 C ATOM 198 C CYS A 14 -5.668 1.186 -0.187 1.00 20.22 C ATOM 199 O CYS A 14 -5.306 2.289 -0.600 1.00 52.11 O ATOM 200 CB CYS A 14 -5.572 0.401 2.186 1.00 34.22 C ATOM 201 SG CYS A 14 -4.920 -0.822 3.367 1.00 62.13 S ATOM 0 H CYS A 14 -3.535 2.003 1.293 1.00 14.14 H new ATOM 0 HA CYS A 14 -4.704 -0.598 0.491 1.00 21.20 H new ATOM 0 HB2 CYS A 14 -5.515 1.392 2.637 1.00 34.22 H new ATOM 0 HB3 CYS A 14 -6.627 0.192 2.008 1.00 34.22 H new ATOM 206 N THR A 15 -6.781 0.590 -0.600 1.00 55.51 N ATOM 207 CA THR A 15 -7.662 1.210 -1.582 1.00 12.35 C ATOM 208 C THR A 15 -9.083 1.335 -1.047 1.00 73.50 C ATOM 209 O THR A 15 -9.520 0.564 -0.193 1.00 72.44 O ATOM 210 CB THR A 15 -7.690 0.407 -2.897 1.00 12.44 C ATOM 211 OG1 THR A 15 -8.157 -0.923 -2.649 1.00 55.33 O ATOM 212 CG2 THR A 15 -6.307 0.355 -3.529 1.00 40.31 C ATOM 0 H THR A 15 -7.095 -0.323 -0.269 1.00 55.51 H new ATOM 0 HA THR A 15 -7.263 2.205 -1.779 1.00 12.35 H new ATOM 0 HB THR A 15 -8.369 0.907 -3.588 1.00 12.44 H new ATOM 0 HG1 THR A 15 -7.491 -1.411 -2.121 1.00 55.33 H new ATOM 0 HG21 THR A 15 -6.352 -0.217 -4.456 1.00 40.31 H new ATOM 0 HG22 THR A 15 -5.967 1.368 -3.744 1.00 40.31 H new ATOM 0 HG23 THR A 15 -5.610 -0.123 -2.841 1.00 40.31 H new ATOM 220 N PRO A 16 -9.824 2.329 -1.559 1.00 14.53 N ATOM 221 CA PRO A 16 -11.209 2.578 -1.147 1.00 5.13 C ATOM 222 C PRO A 16 -12.161 1.487 -1.627 1.00 75.42 C ATOM 223 O PRO A 16 -13.273 1.352 -1.116 1.00 32.04 O ATOM 224 CB PRO A 16 -11.544 3.913 -1.815 1.00 31.31 C ATOM 225 CG PRO A 16 -10.633 3.986 -2.992 1.00 12.23 C ATOM 226 CD PRO A 16 -9.367 3.286 -2.581 1.00 54.34 C ATOM 0 HA PRO A 16 -11.316 2.591 -0.062 1.00 5.13 H new ATOM 0 HB2 PRO A 16 -12.590 3.952 -2.121 1.00 31.31 H new ATOM 0 HB3 PRO A 16 -11.380 4.749 -1.135 1.00 31.31 H new ATOM 0 HG2 PRO A 16 -11.080 3.505 -3.862 1.00 12.23 H new ATOM 0 HG3 PRO A 16 -10.434 5.022 -3.268 1.00 12.23 H new ATOM 0 HD2 PRO A 16 -8.896 2.780 -3.424 1.00 54.34 H new ATOM 0 HD3 PRO A 16 -8.634 3.985 -2.178 1.00 54.34 H new ATOM 234 N ASP A 17 -11.718 0.713 -2.611 1.00 44.11 N ATOM 235 CA ASP A 17 -12.531 -0.367 -3.159 1.00 2.41 C ATOM 236 C ASP A 17 -12.695 -1.494 -2.143 1.00 10.15 C ATOM 237 O ASP A 17 -13.792 -2.022 -1.960 1.00 64.32 O ATOM 238 CB ASP A 17 -11.899 -0.909 -4.442 1.00 32.25 C ATOM 239 CG ASP A 17 -11.711 0.167 -5.493 1.00 23.43 C ATOM 240 OD1 ASP A 17 -12.196 1.298 -5.279 1.00 54.52 O ATOM 241 OD2 ASP A 17 -11.076 -0.121 -6.529 1.00 32.23 O ATOM 0 H ASP A 17 -10.801 0.813 -3.046 1.00 44.11 H new ATOM 0 HA ASP A 17 -13.517 0.036 -3.390 1.00 2.41 H new ATOM 0 HB2 ASP A 17 -10.933 -1.356 -4.207 1.00 32.25 H new ATOM 0 HB3 ASP A 17 -12.528 -1.702 -4.846 1.00 32.25 H new TER 246 ASP A 17