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 -70:sc= 1.26 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.29 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.101 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= -0.368 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.574 -2.027 -1.634 1.00 11.55 N ATOM 2 CA GLY A 1 -11.566 -2.816 -0.417 1.00 33.43 C ATOM 3 C GLY A 1 -10.426 -3.813 -0.380 1.00 23.14 C ATOM 4 O GLY A 1 -10.630 -4.990 -0.081 1.00 72.23 O ATOM 0 H2 GLY A 1 -12.372 -1.361 -1.611 1.00 11.55 H new ATOM 0 HA2 GLY A 1 -11.491 -2.151 0.443 1.00 33.43 H new ATOM 0 HA3 GLY A 1 -12.513 -3.348 -0.326 1.00 33.43 H new ATOM 8 N ASP A 2 -9.221 -3.344 -0.686 1.00 33.34 N ATOM 9 CA ASP A 2 -8.043 -4.203 -0.687 1.00 32.13 C ATOM 10 C ASP A 2 -6.767 -3.377 -0.552 1.00 51.14 C ATOM 11 O ASP A 2 -6.750 -2.186 -0.868 1.00 3.41 O ATOM 12 CB ASP A 2 -7.993 -5.035 -1.969 1.00 20.20 C ATOM 13 CG ASP A 2 -8.899 -6.248 -1.908 1.00 53.34 C ATOM 14 OD1 ASP A 2 -8.589 -7.182 -1.139 1.00 31.12 O ATOM 15 OD2 ASP A 2 -9.920 -6.265 -2.629 1.00 4.12 O ATOM 0 H ASP A 2 -9.035 -2.373 -0.937 1.00 33.34 H new ATOM 0 HA ASP A 2 -8.113 -4.873 0.170 1.00 32.13 H new ATOM 0 HB2 ASP A 2 -8.282 -4.411 -2.815 1.00 20.20 H new ATOM 0 HB3 ASP A 2 -6.968 -5.360 -2.148 1.00 20.20 H new ATOM 20 N CYS A 3 -5.702 -4.016 -0.080 1.00 51.04 N ATOM 21 CA CYS A 3 -4.422 -3.340 0.099 1.00 5.52 C ATOM 22 C CYS A 3 -3.300 -4.108 -0.595 1.00 41.34 C ATOM 23 O CYS A 3 -3.501 -5.227 -1.069 1.00 62.04 O ATOM 24 CB CYS A 3 -4.106 -3.188 1.587 1.00 60.42 C ATOM 25 SG CYS A 3 -5.496 -2.558 2.582 1.00 71.14 S ATOM 0 H CYS A 3 -5.700 -5.001 0.185 1.00 51.04 H new ATOM 0 HA CYS A 3 -4.495 -2.351 -0.353 1.00 5.52 H new ATOM 0 HB2 CYS A 3 -3.799 -4.156 1.983 1.00 60.42 H new ATOM 0 HB3 CYS A 3 -3.257 -2.514 1.700 1.00 60.42 H new ATOM 30 N TYR A 4 -2.121 -3.500 -0.650 1.00 54.20 N ATOM 31 CA TYR A 4 -0.968 -4.126 -1.287 1.00 74.34 C ATOM 32 C TYR A 4 0.325 -3.732 -0.580 1.00 71.42 C ATOM 33 O TYR A 4 0.407 -2.674 0.046 1.00 12.34 O ATOM 34 CB TYR A 4 -0.897 -3.728 -2.762 1.00 2.24 C ATOM 35 CG TYR A 4 -1.041 -2.241 -2.997 1.00 72.03 C ATOM 36 CD1 TYR A 4 -2.296 -1.647 -3.061 1.00 4.13 C ATOM 37 CD2 TYR A 4 0.076 -1.430 -3.155 1.00 44.15 C ATOM 38 CE1 TYR A 4 -2.434 -0.290 -3.276 1.00 21.22 C ATOM 39 CE2 TYR A 4 -0.052 -0.071 -3.369 1.00 43.33 C ATOM 40 CZ TYR A 4 -1.308 0.493 -3.428 1.00 75.21 C ATOM 41 OH TYR A 4 -1.440 1.847 -3.642 1.00 13.43 O ATOM 0 H TYR A 4 -1.938 -2.575 -0.262 1.00 54.20 H new ATOM 0 HA TYR A 4 -1.086 -5.207 -1.214 1.00 74.34 H new ATOM 0 HB2 TYR A 4 0.055 -4.062 -3.174 1.00 2.24 H new ATOM 0 HB3 TYR A 4 -1.682 -4.251 -3.309 1.00 2.24 H new ATOM 0 HD1 TYR A 4 -3.179 -2.258 -2.940 1.00 4.13 H new ATOM 0 HD2 TYR A 4 1.061 -1.870 -3.110 1.00 44.15 H new ATOM 0 HE1 TYR A 4 -3.417 0.156 -3.325 1.00 21.22 H new ATOM 0 HE2 TYR A 4 0.827 0.545 -3.489 1.00 43.33 H new ATOM 0 HH TYR A 4 -0.552 2.253 -3.727 1.00 13.43 H new ATOM 51 N TRP A 5 1.333 -4.590 -0.683 1.00 5.34 N ATOM 52 CA TRP A 5 2.623 -4.333 -0.054 1.00 61.44 C ATOM 53 C TRP A 5 3.534 -3.539 -0.984 1.00 74.41 C ATOM 54 O TRP A 5 3.502 -3.715 -2.202 1.00 11.43 O ATOM 55 CB TRP A 5 3.296 -5.651 0.334 1.00 70.45 C ATOM 56 CG TRP A 5 4.770 -5.518 0.572 1.00 51.05 C ATOM 57 CD1 TRP A 5 5.774 -6.031 -0.198 1.00 22.50 C ATOM 58 CD2 TRP A 5 5.405 -4.829 1.655 1.00 74.21 C ATOM 59 NE1 TRP A 5 6.995 -5.702 0.341 1.00 53.24 N ATOM 60 CE2 TRP A 5 6.795 -4.964 1.478 1.00 34.35 C ATOM 61 CE3 TRP A 5 4.933 -4.108 2.756 1.00 25.13 C ATOM 62 CZ2 TRP A 5 7.716 -4.407 2.360 1.00 61.22 C ATOM 63 CZ3 TRP A 5 5.849 -3.556 3.632 1.00 31.32 C ATOM 64 CH2 TRP A 5 7.227 -3.707 3.430 1.00 10.02 C ATOM 0 H TRP A 5 1.282 -5.470 -1.196 1.00 5.34 H new ATOM 0 HA TRP A 5 2.449 -3.743 0.846 1.00 61.44 H new ATOM 0 HB2 TRP A 5 2.823 -6.040 1.236 1.00 70.45 H new ATOM 0 HB3 TRP A 5 3.127 -6.383 -0.456 1.00 70.45 H new ATOM 0 HD1 TRP A 5 5.630 -6.610 -1.098 1.00 22.50 H new ATOM 0 HE1 TRP A 5 7.903 -5.965 -0.043 1.00 53.24 H new ATOM 0 HE3 TRP A 5 3.873 -3.985 2.919 1.00 25.13 H new ATOM 0 HZ2 TRP A 5 8.779 -4.523 2.206 1.00 61.22 H new ATOM 0 HZ3 TRP A 5 5.496 -2.999 4.487 1.00 31.32 H new ATOM 0 HH2 TRP A 5 7.917 -3.263 4.132 1.00 10.02 H new ATOM 75 N THR A 6 4.346 -2.661 -0.402 1.00 44.31 N ATOM 76 CA THR A 6 5.265 -1.838 -1.180 1.00 51.54 C ATOM 77 C THR A 6 6.570 -1.611 -0.426 1.00 20.30 C ATOM 78 O THR A 6 6.605 -1.657 0.804 1.00 1.43 O ATOM 79 CB THR A 6 4.641 -0.473 -1.526 1.00 51.21 C ATOM 80 OG1 THR A 6 4.311 0.234 -0.325 1.00 52.35 O ATOM 81 CG2 THR A 6 3.391 -0.650 -2.376 1.00 22.42 C ATOM 0 H THR A 6 4.386 -2.502 0.605 1.00 44.31 H new ATOM 0 HA THR A 6 5.471 -2.379 -2.103 1.00 51.54 H new ATOM 0 HB THR A 6 5.371 0.102 -2.096 1.00 51.21 H new ATOM 0 HG1 THR A 6 4.588 1.170 -0.410 1.00 52.35 H new ATOM 0 HG21 THR A 6 2.967 0.327 -2.608 1.00 22.42 H new ATOM 0 HG22 THR A 6 3.651 -1.162 -3.302 1.00 22.42 H new ATOM 0 HG23 THR A 6 2.659 -1.242 -1.827 1.00 22.42 H new ATOM 89 N SER A 7 7.643 -1.365 -1.172 1.00 63.44 N ATOM 90 CA SER A 7 8.953 -1.132 -0.574 1.00 42.52 C ATOM 91 C SER A 7 9.044 0.276 0.003 1.00 65.34 C ATOM 92 O SER A 7 9.213 0.457 1.210 1.00 54.23 O ATOM 93 CB SER A 7 10.055 -1.344 -1.613 1.00 32.44 C ATOM 94 OG SER A 7 11.323 -1.477 -0.992 1.00 53.54 O ATOM 0 H SER A 7 7.631 -1.322 -2.191 1.00 63.44 H new ATOM 0 HA SER A 7 9.088 -1.846 0.238 1.00 42.52 H new ATOM 0 HB2 SER A 7 9.839 -2.236 -2.200 1.00 32.44 H new ATOM 0 HB3 SER A 7 10.072 -0.503 -2.306 1.00 32.44 H new ATOM 0 HG SER A 7 12.010 -1.613 -1.677 1.00 53.54 H new ATOM 100 N THR A 8 8.933 1.274 -0.867 1.00 13.44 N ATOM 101 CA THR A 8 9.004 2.668 -0.446 1.00 13.01 C ATOM 102 C THR A 8 7.791 3.052 0.393 1.00 43.42 C ATOM 103 O THR A 8 6.710 2.476 0.264 1.00 65.33 O ATOM 104 CB THR A 8 9.097 3.616 -1.657 1.00 64.34 C ATOM 105 OG1 THR A 8 7.948 3.455 -2.495 1.00 32.22 O ATOM 106 CG2 THR A 8 10.360 3.344 -2.461 1.00 34.42 C ATOM 0 H THR A 8 8.793 1.143 -1.869 1.00 13.44 H new ATOM 0 HA THR A 8 9.906 2.770 0.157 1.00 13.01 H new ATOM 0 HB THR A 8 9.134 4.640 -1.286 1.00 64.34 H new ATOM 0 HG1 THR A 8 8.014 4.062 -3.261 1.00 32.22 H new ATOM 0 HG21 THR A 8 10.404 4.025 -3.311 1.00 34.42 H new ATOM 0 HG22 THR A 8 11.234 3.497 -1.828 1.00 34.42 H new ATOM 0 HG23 THR A 8 10.348 2.315 -2.821 1.00 34.42 H new ATOM 114 N PRO A 9 7.970 4.047 1.274 1.00 14.44 N ATOM 115 CA PRO A 9 6.900 4.530 2.150 1.00 74.53 C ATOM 116 C PRO A 9 5.812 5.274 1.382 1.00 63.52 C ATOM 117 O PRO A 9 6.086 6.055 0.470 1.00 42.12 O ATOM 118 CB PRO A 9 7.626 5.482 3.104 1.00 72.43 C ATOM 119 CG PRO A 9 8.824 5.938 2.346 1.00 72.13 C ATOM 120 CD PRO A 9 9.231 4.778 1.480 1.00 61.24 C ATOM 0 HA PRO A 9 6.384 3.711 2.652 1.00 74.53 H new ATOM 0 HB2 PRO A 9 6.991 6.323 3.383 1.00 72.43 H new ATOM 0 HB3 PRO A 9 7.910 4.977 4.027 1.00 72.43 H new ATOM 0 HG2 PRO A 9 8.593 6.815 1.741 1.00 72.13 H new ATOM 0 HG3 PRO A 9 9.630 6.221 3.023 1.00 72.13 H new ATOM 0 HD2 PRO A 9 9.660 5.113 0.536 1.00 61.24 H new ATOM 0 HD3 PRO A 9 9.981 4.156 1.968 1.00 61.24 H new ATOM 128 N PRO A 10 4.548 5.028 1.757 1.00 63.03 N ATOM 129 CA PRO A 10 4.210 4.100 2.840 1.00 63.42 C ATOM 130 C PRO A 10 4.486 2.647 2.467 1.00 14.31 C ATOM 131 O PRO A 10 4.230 2.227 1.338 1.00 11.04 O ATOM 132 CB PRO A 10 2.710 4.324 3.044 1.00 53.42 C ATOM 133 CG PRO A 10 2.221 4.832 1.732 1.00 40.40 C ATOM 134 CD PRO A 10 3.350 5.636 1.152 1.00 25.35 C ATOM 0 HA PRO A 10 4.808 4.282 3.733 1.00 63.42 H new ATOM 0 HB2 PRO A 10 2.206 3.399 3.323 1.00 53.42 H new ATOM 0 HB3 PRO A 10 2.522 5.043 3.842 1.00 53.42 H new ATOM 0 HG2 PRO A 10 1.949 4.009 1.072 1.00 40.40 H new ATOM 0 HG3 PRO A 10 1.330 5.446 1.859 1.00 40.40 H new ATOM 0 HD2 PRO A 10 3.372 5.571 0.064 1.00 25.35 H new ATOM 0 HD3 PRO A 10 3.263 6.692 1.407 1.00 25.35 H new ATOM 142 N PHE A 11 5.009 1.885 3.421 1.00 51.44 N ATOM 143 CA PHE A 11 5.319 0.479 3.191 1.00 0.42 C ATOM 144 C PHE A 11 4.057 -0.308 2.848 1.00 65.02 C ATOM 145 O PHE A 11 4.113 -1.315 2.142 1.00 33.11 O ATOM 146 CB PHE A 11 5.991 -0.126 4.426 1.00 72.12 C ATOM 147 CG PHE A 11 7.087 0.731 4.991 1.00 3.15 C ATOM 148 CD1 PHE A 11 8.017 1.329 4.156 1.00 31.01 C ATOM 149 CD2 PHE A 11 7.188 0.939 6.357 1.00 50.41 C ATOM 150 CE1 PHE A 11 9.028 2.117 4.674 1.00 33.23 C ATOM 151 CE2 PHE A 11 8.196 1.726 6.881 1.00 45.00 C ATOM 152 CZ PHE A 11 9.117 2.317 6.037 1.00 41.44 C ATOM 0 H PHE A 11 5.227 2.217 4.360 1.00 51.44 H new ATOM 0 HA PHE A 11 6.005 0.418 2.346 1.00 0.42 H new ATOM 0 HB2 PHE A 11 5.237 -0.292 5.195 1.00 72.12 H new ATOM 0 HB3 PHE A 11 6.401 -1.102 4.166 1.00 72.12 H new ATOM 0 HD1 PHE A 11 7.951 1.178 3.089 1.00 31.01 H new ATOM 0 HD2 PHE A 11 6.470 0.480 7.021 1.00 50.41 H new ATOM 0 HE1 PHE A 11 9.748 2.576 4.013 1.00 33.23 H new ATOM 0 HE2 PHE A 11 8.264 1.879 7.948 1.00 45.00 H new ATOM 0 HZ PHE A 11 9.905 2.934 6.443 1.00 41.44 H new ATOM 162 N PHE A 12 2.921 0.158 3.355 1.00 62.24 N ATOM 163 CA PHE A 12 1.645 -0.502 3.105 1.00 43.25 C ATOM 164 C PHE A 12 0.586 0.507 2.671 1.00 63.10 C ATOM 165 O PHE A 12 0.360 1.515 3.342 1.00 75.15 O ATOM 166 CB PHE A 12 1.176 -1.244 4.358 1.00 73.15 C ATOM 167 CG PHE A 12 0.169 -2.322 4.076 1.00 2.53 C ATOM 168 CD1 PHE A 12 0.545 -3.485 3.422 1.00 23.02 C ATOM 169 CD2 PHE A 12 -1.153 -2.173 4.463 1.00 42.32 C ATOM 170 CE1 PHE A 12 -0.380 -4.478 3.160 1.00 2.43 C ATOM 171 CE2 PHE A 12 -2.082 -3.164 4.204 1.00 24.23 C ATOM 172 CZ PHE A 12 -1.694 -4.318 3.552 1.00 63.01 C ATOM 0 H PHE A 12 2.858 0.990 3.941 1.00 62.24 H new ATOM 0 HA PHE A 12 1.789 -1.221 2.298 1.00 43.25 H new ATOM 0 HB2 PHE A 12 2.040 -1.686 4.853 1.00 73.15 H new ATOM 0 HB3 PHE A 12 0.742 -0.526 5.054 1.00 73.15 H new ATOM 0 HD1 PHE A 12 1.572 -3.617 3.114 1.00 23.02 H new ATOM 0 HD2 PHE A 12 -1.462 -1.272 4.973 1.00 42.32 H new ATOM 0 HE1 PHE A 12 -0.075 -5.379 2.649 1.00 2.43 H new ATOM 0 HE2 PHE A 12 -3.109 -3.036 4.511 1.00 24.23 H new ATOM 0 HZ PHE A 12 -2.417 -5.094 3.349 1.00 63.01 H new ATOM 182 N THR A 13 -0.060 0.230 1.543 1.00 70.13 N ATOM 183 CA THR A 13 -1.094 1.113 1.017 1.00 11.22 C ATOM 184 C THR A 13 -2.402 0.361 0.799 1.00 65.52 C ATOM 185 O THR A 13 -2.400 -0.811 0.420 1.00 61.33 O ATOM 186 CB THR A 13 -0.659 1.758 -0.312 1.00 22.35 C ATOM 187 OG1 THR A 13 0.526 2.537 -0.114 1.00 64.22 O ATOM 188 CG2 THR A 13 -1.763 2.641 -0.872 1.00 14.15 C ATOM 0 H THR A 13 0.115 -0.599 0.976 1.00 70.13 H new ATOM 0 HA THR A 13 -1.248 1.896 1.760 1.00 11.22 H new ATOM 0 HB THR A 13 -0.455 0.961 -1.027 1.00 22.35 H new ATOM 0 HG1 THR A 13 0.797 2.942 -0.964 1.00 64.22 H new ATOM 0 HG21 THR A 13 -1.432 3.086 -1.811 1.00 14.15 H new ATOM 0 HG22 THR A 13 -2.655 2.040 -1.049 1.00 14.15 H new ATOM 0 HG23 THR A 13 -1.994 3.431 -0.158 1.00 14.15 H new ATOM 196 N CYS A 14 -3.517 1.041 1.041 1.00 62.33 N ATOM 197 CA CYS A 14 -4.833 0.438 0.871 1.00 75.04 C ATOM 198 C CYS A 14 -5.651 1.199 -0.169 1.00 65.33 C ATOM 199 O CYS A 14 -5.254 2.273 -0.623 1.00 51.13 O ATOM 200 CB CYS A 14 -5.582 0.413 2.205 1.00 74.03 C ATOM 201 SG CYS A 14 -4.945 -0.813 3.393 1.00 65.21 S ATOM 0 H CYS A 14 -3.535 2.011 1.356 1.00 62.33 H new ATOM 0 HA CYS A 14 -4.693 -0.585 0.520 1.00 75.04 H new ATOM 0 HB2 CYS A 14 -5.529 1.403 2.658 1.00 74.03 H new ATOM 0 HB3 CYS A 14 -6.635 0.205 2.014 1.00 74.03 H new ATOM 206 N THR A 15 -6.795 0.634 -0.543 1.00 73.13 N ATOM 207 CA THR A 15 -7.668 1.258 -1.530 1.00 45.31 C ATOM 208 C THR A 15 -9.102 1.338 -1.021 1.00 73.04 C ATOM 209 O THR A 15 -9.540 0.538 -0.194 1.00 42.21 O ATOM 210 CB THR A 15 -7.651 0.486 -2.862 1.00 5.40 C ATOM 211 OG1 THR A 15 -8.092 -0.860 -2.655 1.00 13.50 O ATOM 212 CG2 THR A 15 -6.254 0.479 -3.465 1.00 12.14 C ATOM 0 H THR A 15 -7.138 -0.254 -0.177 1.00 73.13 H new ATOM 0 HA THR A 15 -7.287 2.266 -1.698 1.00 45.31 H new ATOM 0 HB THR A 15 -8.327 0.987 -3.555 1.00 5.40 H new ATOM 0 HG1 THR A 15 -7.413 -1.352 -2.148 1.00 13.50 H new ATOM 0 HG21 THR A 15 -6.266 -0.072 -4.405 1.00 12.14 H new ATOM 0 HG22 THR A 15 -5.932 1.504 -3.649 1.00 12.14 H new ATOM 0 HG23 THR A 15 -5.561 0.000 -2.773 1.00 12.14 H new ATOM 220 N PRO A 16 -9.855 2.327 -1.526 1.00 15.52 N ATOM 221 CA PRO A 16 -11.254 2.535 -1.138 1.00 22.30 C ATOM 222 C PRO A 16 -12.170 1.435 -1.663 1.00 15.00 C ATOM 223 O PRO A 16 -13.293 1.269 -1.185 1.00 21.02 O ATOM 224 CB PRO A 16 -11.605 3.878 -1.782 1.00 14.41 C ATOM 225 CG PRO A 16 -10.672 3.999 -2.937 1.00 11.35 C ATOM 226 CD PRO A 16 -9.400 3.318 -2.516 1.00 60.34 C ATOM 0 HA PRO A 16 -11.384 2.520 -0.056 1.00 22.30 H new ATOM 0 HB2 PRO A 16 -12.645 3.901 -2.109 1.00 14.41 H new ATOM 0 HB3 PRO A 16 -11.474 4.701 -1.079 1.00 14.41 H new ATOM 0 HG2 PRO A 16 -11.090 3.529 -3.827 1.00 11.35 H new ATOM 0 HG3 PRO A 16 -10.491 5.045 -3.184 1.00 11.35 H new ATOM 0 HD2 PRO A 16 -8.900 2.843 -3.360 1.00 60.34 H new ATOM 0 HD3 PRO A 16 -8.691 4.023 -2.082 1.00 60.34 H new ATOM 234 N ASP A 17 -11.686 0.688 -2.648 1.00 62.32 N ATOM 235 CA ASP A 17 -12.462 -0.397 -3.238 1.00 70.33 C ATOM 236 C ASP A 17 -12.660 -1.530 -2.235 1.00 13.23 C ATOM 237 O ASP A 17 -13.763 -2.061 -2.094 1.00 22.33 O ATOM 238 CB ASP A 17 -11.767 -0.927 -4.493 1.00 33.33 C ATOM 239 CG ASP A 17 -12.036 -0.063 -5.711 1.00 62.23 C ATOM 240 OD1 ASP A 17 -13.079 -0.270 -6.366 1.00 74.52 O ATOM 241 OD2 ASP A 17 -11.203 0.819 -6.007 1.00 11.33 O ATOM 0 H ASP A 17 -10.759 0.813 -3.055 1.00 62.32 H new ATOM 0 HA ASP A 17 -13.440 -0.003 -3.513 1.00 70.33 H new ATOM 0 HB2 ASP A 17 -10.693 -0.977 -4.316 1.00 33.33 H new ATOM 0 HB3 ASP A 17 -12.105 -1.944 -4.690 1.00 33.33 H new TER 246 ASP A 17