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= -0.0201 (180deg=-0.0201) USER MOD Set 1.2: A 15 THR OG1 : rot -70:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 6 THR OG1 : rot 135:sc= 0.131 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= -0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.588 -1.984 -1.548 1.00 50.44 N ATOM 2 CA GLY A 1 -11.517 -2.761 -0.324 1.00 42.31 C ATOM 3 C GLY A 1 -10.383 -3.767 -0.342 1.00 61.13 C ATOM 4 O GLY A 1 -10.581 -4.942 -0.030 1.00 74.24 O ATOM 0 H2 GLY A 1 -12.379 -1.311 -1.487 1.00 50.44 H new ATOM 0 HA2 GLY A 1 -11.388 -2.088 0.523 1.00 42.31 H new ATOM 0 HA3 GLY A 1 -12.461 -3.285 -0.174 1.00 42.31 H new ATOM 8 N ASP A 2 -9.192 -3.308 -0.708 1.00 34.42 N ATOM 9 CA ASP A 2 -8.021 -4.175 -0.766 1.00 53.12 C ATOM 10 C ASP A 2 -6.737 -3.367 -0.604 1.00 12.43 C ATOM 11 O ASP A 2 -6.702 -2.173 -0.903 1.00 23.21 O ATOM 12 CB ASP A 2 -7.994 -4.942 -2.089 1.00 65.34 C ATOM 13 CG ASP A 2 -9.051 -6.027 -2.150 1.00 1.21 C ATOM 14 OD1 ASP A 2 -10.181 -5.731 -2.592 1.00 33.24 O ATOM 15 OD2 ASP A 2 -8.749 -7.173 -1.757 1.00 63.50 O ATOM 0 H ASP A 2 -9.011 -2.339 -0.969 1.00 34.42 H new ATOM 0 HA ASP A 2 -8.085 -4.887 0.057 1.00 53.12 H new ATOM 0 HB2 ASP A 2 -8.145 -4.245 -2.913 1.00 65.34 H new ATOM 0 HB3 ASP A 2 -7.010 -5.389 -2.226 1.00 65.34 H new ATOM 20 N CYS A 3 -5.686 -4.026 -0.130 1.00 23.34 N ATOM 21 CA CYS A 3 -4.400 -3.370 0.072 1.00 22.31 C ATOM 22 C CYS A 3 -3.278 -4.150 -0.606 1.00 11.53 C ATOM 23 O CYS A 3 -3.486 -5.264 -1.089 1.00 41.14 O ATOM 24 CB CYS A 3 -4.106 -3.227 1.566 1.00 62.15 C ATOM 25 SG CYS A 3 -5.502 -2.580 2.540 1.00 41.24 S ATOM 0 H CYS A 3 -5.699 -5.014 0.122 1.00 23.34 H new ATOM 0 HA CYS A 3 -4.452 -2.379 -0.378 1.00 22.31 H new ATOM 0 HB2 CYS A 3 -3.820 -4.201 1.964 1.00 62.15 H new ATOM 0 HB3 CYS A 3 -3.249 -2.565 1.695 1.00 62.15 H new ATOM 30 N TYR A 4 -2.089 -3.560 -0.639 1.00 33.53 N ATOM 31 CA TYR A 4 -0.934 -4.198 -1.259 1.00 3.34 C ATOM 32 C TYR A 4 0.358 -3.788 -0.558 1.00 51.43 C ATOM 33 O TYR A 4 0.433 -2.723 0.055 1.00 42.51 O ATOM 34 CB TYR A 4 -0.860 -3.834 -2.743 1.00 60.02 C ATOM 35 CG TYR A 4 -1.009 -2.353 -3.011 1.00 0.44 C ATOM 36 CD1 TYR A 4 -2.266 -1.765 -3.093 1.00 24.34 C ATOM 37 CD2 TYR A 4 0.106 -1.542 -3.183 1.00 64.52 C ATOM 38 CE1 TYR A 4 -2.406 -0.413 -3.339 1.00 71.30 C ATOM 39 CE2 TYR A 4 -0.025 -0.189 -3.427 1.00 61.23 C ATOM 40 CZ TYR A 4 -1.283 0.371 -3.505 1.00 54.42 C ATOM 41 OH TYR A 4 -1.420 1.718 -3.748 1.00 21.22 O ATOM 0 H TYR A 4 -1.899 -2.639 -0.243 1.00 33.53 H new ATOM 0 HA TYR A 4 -1.051 -5.277 -1.161 1.00 3.34 H new ATOM 0 HB2 TYR A 4 0.095 -4.173 -3.145 1.00 60.02 H new ATOM 0 HB3 TYR A 4 -1.641 -4.372 -3.280 1.00 60.02 H new ATOM 0 HD1 TYR A 4 -3.147 -2.375 -2.962 1.00 24.34 H new ATOM 0 HD2 TYR A 4 1.093 -1.977 -3.125 1.00 64.52 H new ATOM 0 HE1 TYR A 4 -3.390 0.028 -3.401 1.00 71.30 H new ATOM 0 HE2 TYR A 4 0.853 0.427 -3.556 1.00 61.23 H new ATOM 0 HH TYR A 4 -0.534 2.126 -3.839 1.00 21.22 H new ATOM 51 N TRP A 5 1.370 -4.641 -0.654 1.00 5.54 N ATOM 52 CA TRP A 5 2.661 -4.369 -0.030 1.00 51.10 C ATOM 53 C TRP A 5 3.557 -3.563 -0.962 1.00 20.52 C ATOM 54 O TRP A 5 3.523 -3.740 -2.180 1.00 33.43 O ATOM 55 CB TRP A 5 3.351 -5.679 0.355 1.00 72.30 C ATOM 56 CG TRP A 5 4.824 -5.529 0.584 1.00 74.43 C ATOM 57 CD1 TRP A 5 5.830 -6.028 -0.192 1.00 2.12 C ATOM 58 CD2 TRP A 5 5.456 -4.833 1.664 1.00 62.34 C ATOM 59 NE1 TRP A 5 7.050 -5.686 0.340 1.00 34.21 N ATOM 60 CE2 TRP A 5 6.848 -4.951 1.478 1.00 41.25 C ATOM 61 CE3 TRP A 5 4.983 -4.120 2.769 1.00 51.31 C ATOM 62 CZ2 TRP A 5 7.767 -4.385 2.358 1.00 0.23 C ATOM 63 CZ3 TRP A 5 5.897 -3.559 3.641 1.00 13.03 C ATOM 64 CH2 TRP A 5 7.276 -3.693 3.430 1.00 74.13 C ATOM 0 H TRP A 5 1.323 -5.527 -1.157 1.00 5.54 H new ATOM 0 HA TRP A 5 2.484 -3.781 0.871 1.00 51.10 H new ATOM 0 HB2 TRP A 5 2.888 -6.073 1.260 1.00 72.30 H new ATOM 0 HB3 TRP A 5 3.186 -6.414 -0.433 1.00 72.30 H new ATOM 0 HD1 TRP A 5 5.688 -6.607 -1.093 1.00 2.12 H new ATOM 0 HE1 TRP A 5 7.958 -5.938 -0.049 1.00 34.21 H new ATOM 0 HE3 TRP A 5 3.922 -4.009 2.939 1.00 51.31 H new ATOM 0 HZ2 TRP A 5 8.830 -4.489 2.199 1.00 0.23 H new ATOM 0 HZ3 TRP A 5 5.542 -3.008 4.500 1.00 13.03 H new ATOM 0 HH2 TRP A 5 7.965 -3.241 4.128 1.00 74.13 H new ATOM 75 N THR A 6 4.360 -2.675 -0.384 1.00 71.24 N ATOM 76 CA THR A 6 5.265 -1.840 -1.163 1.00 73.10 C ATOM 77 C THR A 6 6.572 -1.600 -0.417 1.00 64.54 C ATOM 78 O THR A 6 6.613 -1.646 0.813 1.00 23.32 O ATOM 79 CB THR A 6 4.624 -0.481 -1.502 1.00 75.52 C ATOM 80 OG1 THR A 6 4.293 0.219 -0.296 1.00 1.33 O ATOM 81 CG2 THR A 6 3.372 -0.668 -2.345 1.00 70.11 C ATOM 0 H THR A 6 4.402 -2.516 0.623 1.00 71.24 H new ATOM 0 HA THR A 6 5.472 -2.377 -2.089 1.00 73.10 H new ATOM 0 HB THR A 6 5.345 0.103 -2.075 1.00 75.52 H new ATOM 0 HG1 THR A 6 4.579 1.153 -0.371 1.00 1.33 H new ATOM 0 HG21 THR A 6 2.937 0.305 -2.572 1.00 70.11 H new ATOM 0 HG22 THR A 6 3.632 -1.175 -3.274 1.00 70.11 H new ATOM 0 HG23 THR A 6 2.649 -1.269 -1.794 1.00 70.11 H new ATOM 89 N SER A 7 7.638 -1.344 -1.168 1.00 43.10 N ATOM 90 CA SER A 7 8.949 -1.101 -0.576 1.00 13.02 C ATOM 91 C SER A 7 9.030 0.308 0.003 1.00 3.24 C ATOM 92 O SER A 7 9.204 0.488 1.208 1.00 61.21 O ATOM 93 CB SER A 7 10.049 -1.299 -1.622 1.00 72.12 C ATOM 94 OG SER A 7 11.304 -1.526 -1.005 1.00 50.33 O ATOM 0 H SER A 7 7.620 -1.299 -2.187 1.00 43.10 H new ATOM 0 HA SER A 7 9.094 -1.817 0.233 1.00 13.02 H new ATOM 0 HB2 SER A 7 9.797 -2.144 -2.263 1.00 72.12 H new ATOM 0 HB3 SER A 7 10.109 -0.419 -2.262 1.00 72.12 H new ATOM 0 HG SER A 7 11.989 -1.651 -1.694 1.00 50.33 H new ATOM 100 N THR A 8 8.904 1.306 -0.867 1.00 73.55 N ATOM 101 CA THR A 8 8.963 2.699 -0.443 1.00 32.34 C ATOM 102 C THR A 8 7.749 3.071 0.401 1.00 12.00 C ATOM 103 O THR A 8 6.673 2.485 0.275 1.00 34.52 O ATOM 104 CB THR A 8 9.044 3.651 -1.652 1.00 34.05 C ATOM 105 OG1 THR A 8 7.893 3.481 -2.487 1.00 23.15 O ATOM 106 CG2 THR A 8 10.306 3.392 -2.461 1.00 62.14 C ATOM 0 H THR A 8 8.761 1.175 -1.868 1.00 73.55 H new ATOM 0 HA THR A 8 9.866 2.807 0.158 1.00 32.34 H new ATOM 0 HB THR A 8 9.074 4.675 -1.279 1.00 34.05 H new ATOM 0 HG1 THR A 8 7.951 4.091 -3.252 1.00 23.15 H new ATOM 0 HG21 THR A 8 10.341 4.076 -3.309 1.00 62.14 H new ATOM 0 HG22 THR A 8 11.181 3.550 -1.831 1.00 62.14 H new ATOM 0 HG23 THR A 8 10.301 2.364 -2.824 1.00 62.14 H new ATOM 114 N PRO A 9 7.922 4.068 1.282 1.00 23.11 N ATOM 115 CA PRO A 9 6.850 4.540 2.163 1.00 24.41 C ATOM 116 C PRO A 9 5.753 5.274 1.399 1.00 61.44 C ATOM 117 O PRO A 9 6.017 6.058 0.486 1.00 44.40 O ATOM 118 CB PRO A 9 7.571 5.496 3.116 1.00 33.12 C ATOM 119 CG PRO A 9 8.763 5.965 2.354 1.00 42.53 C ATOM 120 CD PRO A 9 9.178 4.810 1.485 1.00 72.25 C ATOM 0 HA PRO A 9 6.343 3.717 2.666 1.00 24.41 H new ATOM 0 HB2 PRO A 9 6.929 6.330 3.400 1.00 33.12 H new ATOM 0 HB3 PRO A 9 7.863 4.991 4.037 1.00 33.12 H new ATOM 0 HG2 PRO A 9 8.521 6.840 1.751 1.00 42.53 H new ATOM 0 HG3 PRO A 9 9.568 6.255 3.029 1.00 42.53 H new ATOM 0 HD2 PRO A 9 9.601 5.150 0.540 1.00 72.25 H new ATOM 0 HD3 PRO A 9 9.935 4.194 1.970 1.00 72.25 H new ATOM 128 N PRO A 10 4.493 5.018 1.780 1.00 22.53 N ATOM 129 CA PRO A 10 4.168 4.088 2.865 1.00 42.44 C ATOM 130 C PRO A 10 4.453 2.637 2.491 1.00 23.23 C ATOM 131 O PRO A 10 4.195 2.215 1.363 1.00 25.22 O ATOM 132 CB PRO A 10 2.667 4.300 3.075 1.00 74.14 C ATOM 133 CG PRO A 10 2.167 4.803 1.765 1.00 61.20 C ATOM 134 CD PRO A 10 3.289 5.616 1.180 1.00 72.32 C ATOM 0 HA PRO A 10 4.768 4.275 3.755 1.00 42.44 H new ATOM 0 HB2 PRO A 10 2.172 3.371 3.357 1.00 74.14 H new ATOM 0 HB3 PRO A 10 2.477 5.018 3.873 1.00 74.14 H new ATOM 0 HG2 PRO A 10 1.898 3.977 1.106 1.00 61.20 H new ATOM 0 HG3 PRO A 10 1.272 5.410 1.896 1.00 61.20 H new ATOM 0 HD2 PRO A 10 3.308 5.551 0.092 1.00 72.32 H new ATOM 0 HD3 PRO A 10 3.195 6.672 1.435 1.00 72.32 H new ATOM 142 N PHE A 11 4.986 1.880 3.443 1.00 5.32 N ATOM 143 CA PHE A 11 5.307 0.476 3.212 1.00 2.12 C ATOM 144 C PHE A 11 4.051 -0.322 2.874 1.00 74.55 C ATOM 145 O PHE A 11 4.119 -1.359 2.214 1.00 52.22 O ATOM 146 CB PHE A 11 5.988 -0.123 4.445 1.00 4.10 C ATOM 147 CG PHE A 11 7.081 0.742 5.005 1.00 43.51 C ATOM 148 CD1 PHE A 11 8.002 1.348 4.165 1.00 42.20 C ATOM 149 CD2 PHE A 11 7.187 0.949 6.371 1.00 3.11 C ATOM 150 CE1 PHE A 11 9.008 2.144 4.679 1.00 5.23 C ATOM 151 CE2 PHE A 11 8.192 1.744 6.890 1.00 23.03 C ATOM 152 CZ PHE A 11 9.103 2.343 6.042 1.00 2.23 C ATOM 0 H PHE A 11 5.205 2.214 4.381 1.00 5.32 H new ATOM 0 HA PHE A 11 5.990 0.421 2.364 1.00 2.12 H new ATOM 0 HB2 PHE A 11 5.238 -0.293 5.218 1.00 4.10 H new ATOM 0 HB3 PHE A 11 6.403 -1.096 4.184 1.00 4.10 H new ATOM 0 HD1 PHE A 11 7.933 1.197 3.098 1.00 42.20 H new ATOM 0 HD2 PHE A 11 6.476 0.484 7.038 1.00 3.11 H new ATOM 0 HE1 PHE A 11 9.720 2.611 4.014 1.00 5.23 H new ATOM 0 HE2 PHE A 11 8.265 1.896 7.957 1.00 23.03 H new ATOM 0 HZ PHE A 11 9.888 2.966 6.444 1.00 2.23 H new ATOM 162 N PHE A 12 2.904 0.171 3.332 1.00 3.42 N ATOM 163 CA PHE A 12 1.631 -0.495 3.080 1.00 64.20 C ATOM 164 C PHE A 12 0.576 0.505 2.619 1.00 40.15 C ATOM 165 O PHE A 12 0.345 1.526 3.268 1.00 22.33 O ATOM 166 CB PHE A 12 1.151 -1.216 4.342 1.00 62.01 C ATOM 167 CG PHE A 12 0.141 -2.294 4.068 1.00 4.10 C ATOM 168 CD1 PHE A 12 0.526 -3.490 3.485 1.00 14.35 C ATOM 169 CD2 PHE A 12 -1.192 -2.111 4.396 1.00 15.12 C ATOM 170 CE1 PHE A 12 -0.401 -4.484 3.231 1.00 65.23 C ATOM 171 CE2 PHE A 12 -2.124 -3.102 4.145 1.00 34.51 C ATOM 172 CZ PHE A 12 -1.728 -4.289 3.562 1.00 23.23 C ATOM 0 H PHE A 12 2.830 1.029 3.879 1.00 3.42 H new ATOM 0 HA PHE A 12 1.782 -1.227 2.287 1.00 64.20 H new ATOM 0 HB2 PHE A 12 2.010 -1.654 4.850 1.00 62.01 H new ATOM 0 HB3 PHE A 12 0.716 -0.486 5.025 1.00 62.01 H new ATOM 0 HD1 PHE A 12 1.562 -3.648 3.226 1.00 14.35 H new ATOM 0 HD2 PHE A 12 -1.507 -1.185 4.853 1.00 15.12 H new ATOM 0 HE1 PHE A 12 -0.088 -5.411 2.775 1.00 65.23 H new ATOM 0 HE2 PHE A 12 -3.161 -2.947 4.405 1.00 34.51 H new ATOM 0 HZ PHE A 12 -2.454 -5.064 3.365 1.00 23.23 H new ATOM 182 N THR A 13 -0.063 0.205 1.493 1.00 41.15 N ATOM 183 CA THR A 13 -1.093 1.077 0.943 1.00 51.32 C ATOM 184 C THR A 13 -2.405 0.325 0.751 1.00 74.33 C ATOM 185 O THR A 13 -2.412 -0.857 0.408 1.00 22.00 O ATOM 186 CB THR A 13 -0.657 1.678 -0.406 1.00 14.25 C ATOM 187 OG1 THR A 13 0.532 2.456 -0.235 1.00 23.42 O ATOM 188 CG2 THR A 13 -1.759 2.550 -0.991 1.00 12.41 C ATOM 0 H THR A 13 0.115 -0.636 0.944 1.00 41.15 H new ATOM 0 HA THR A 13 -1.242 1.883 1.661 1.00 51.32 H new ATOM 0 HB THR A 13 -0.458 0.858 -1.096 1.00 14.25 H new ATOM 0 HG1 THR A 13 0.803 2.833 -1.098 1.00 23.42 H new ATOM 0 HG21 THR A 13 -1.428 2.964 -1.944 1.00 12.41 H new ATOM 0 HG22 THR A 13 -2.654 1.948 -1.148 1.00 12.41 H new ATOM 0 HG23 THR A 13 -1.984 3.363 -0.301 1.00 12.41 H new ATOM 196 N CYS A 14 -3.517 1.019 0.973 1.00 42.13 N ATOM 197 CA CYS A 14 -4.837 0.418 0.825 1.00 25.41 C ATOM 198 C CYS A 14 -5.670 1.180 -0.200 1.00 33.34 C ATOM 199 O CYS A 14 -5.328 2.298 -0.588 1.00 21.42 O ATOM 200 CB CYS A 14 -5.563 0.392 2.171 1.00 33.30 C ATOM 201 SG CYS A 14 -4.898 -0.824 3.353 1.00 31.15 S ATOM 0 H CYS A 14 -3.530 1.999 1.256 1.00 42.13 H new ATOM 0 HA CYS A 14 -4.705 -0.605 0.472 1.00 25.41 H new ATOM 0 HB2 CYS A 14 -5.510 1.384 2.619 1.00 33.30 H new ATOM 0 HB3 CYS A 14 -6.617 0.176 1.999 1.00 33.30 H new ATOM 206 N THR A 15 -6.766 0.569 -0.638 1.00 45.44 N ATOM 207 CA THR A 15 -7.648 1.188 -1.618 1.00 31.04 C ATOM 208 C THR A 15 -9.062 1.338 -1.070 1.00 74.25 C ATOM 209 O THR A 15 -9.500 0.584 -0.201 1.00 44.42 O ATOM 210 CB THR A 15 -7.701 0.371 -2.923 1.00 24.32 C ATOM 211 OG1 THR A 15 -8.182 -0.951 -2.654 1.00 30.51 O ATOM 212 CG2 THR A 15 -6.325 0.293 -3.568 1.00 31.34 C ATOM 0 H THR A 15 -7.064 -0.356 -0.328 1.00 45.44 H new ATOM 0 HA THR A 15 -7.237 2.175 -1.831 1.00 31.04 H new ATOM 0 HB THR A 15 -8.381 0.872 -3.612 1.00 24.32 H new ATOM 0 HG1 THR A 15 -7.506 -1.448 -2.147 1.00 30.51 H new ATOM 0 HG21 THR A 15 -6.387 -0.289 -4.488 1.00 31.34 H new ATOM 0 HG22 THR A 15 -5.973 1.299 -3.798 1.00 31.34 H new ATOM 0 HG23 THR A 15 -5.628 -0.187 -2.881 1.00 31.34 H new ATOM 220 N PRO A 16 -9.796 2.335 -1.586 1.00 72.34 N ATOM 221 CA PRO A 16 -11.173 2.607 -1.162 1.00 32.22 C ATOM 222 C PRO A 16 -12.144 1.524 -1.619 1.00 0.43 C ATOM 223 O PRO A 16 -13.259 1.419 -1.107 1.00 31.33 O ATOM 224 CB PRO A 16 -11.498 3.939 -1.843 1.00 61.54 C ATOM 225 CG PRO A 16 -10.599 3.987 -3.030 1.00 25.42 C ATOM 226 CD PRO A 16 -9.338 3.275 -2.624 1.00 71.34 C ATOM 0 HA PRO A 16 -11.267 2.634 -0.076 1.00 32.22 H new ATOM 0 HB2 PRO A 16 -12.546 3.987 -2.138 1.00 61.54 H new ATOM 0 HB3 PRO A 16 -11.316 4.780 -1.174 1.00 61.54 H new ATOM 0 HG2 PRO A 16 -11.061 3.502 -3.890 1.00 25.42 H new ATOM 0 HG3 PRO A 16 -10.390 5.017 -3.320 1.00 25.42 H new ATOM 0 HD2 PRO A 16 -8.882 2.753 -3.466 1.00 71.34 H new ATOM 0 HD3 PRO A 16 -8.592 3.969 -2.237 1.00 71.34 H new ATOM 234 N ASP A 17 -11.715 0.720 -2.586 1.00 24.21 N ATOM 235 CA ASP A 17 -12.546 -0.356 -3.111 1.00 60.02 C ATOM 236 C ASP A 17 -12.701 -1.474 -2.084 1.00 54.40 C ATOM 237 O ASP A 17 -13.803 -1.981 -1.867 1.00 61.44 O ATOM 238 CB ASP A 17 -11.941 -0.913 -4.402 1.00 51.24 C ATOM 239 CG ASP A 17 -12.980 -1.567 -5.292 1.00 23.42 C ATOM 240 OD1 ASP A 17 -14.058 -0.967 -5.483 1.00 15.52 O ATOM 241 OD2 ASP A 17 -12.714 -2.677 -5.797 1.00 43.41 O ATOM 0 H ASP A 17 -10.796 0.794 -3.022 1.00 24.21 H new ATOM 0 HA ASP A 17 -13.533 0.053 -3.328 1.00 60.02 H new ATOM 0 HB2 ASP A 17 -11.454 -0.106 -4.949 1.00 51.24 H new ATOM 0 HB3 ASP A 17 -11.169 -1.641 -4.154 1.00 51.24 H new