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= -1.33 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.127 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= -0.204 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.585 -2.001 -1.579 1.00 24.32 N ATOM 2 CA GLY A 1 -11.535 -2.779 -0.355 1.00 64.33 C ATOM 3 C GLY A 1 -10.399 -3.782 -0.351 1.00 31.14 C ATOM 4 O GLY A 1 -10.601 -4.958 -0.048 1.00 20.41 O ATOM 0 H2 GLY A 1 -12.379 -1.330 -1.532 1.00 24.32 H new ATOM 0 HA2 GLY A 1 -11.424 -2.106 0.495 1.00 64.33 H new ATOM 0 HA3 GLY A 1 -12.481 -3.305 -0.224 1.00 64.33 H new ATOM 8 N ASP A 2 -9.200 -3.318 -0.690 1.00 54.50 N ATOM 9 CA ASP A 2 -8.028 -4.183 -0.726 1.00 44.45 C ATOM 10 C ASP A 2 -6.747 -3.369 -0.578 1.00 3.33 C ATOM 11 O ASP A 2 -6.717 -2.177 -0.886 1.00 54.15 O ATOM 12 CB ASP A 2 -7.994 -4.979 -2.032 1.00 2.14 C ATOM 13 CG ASP A 2 -6.904 -6.033 -2.040 1.00 64.22 C ATOM 14 OD1 ASP A 2 -7.135 -7.129 -1.487 1.00 64.43 O ATOM 15 OD2 ASP A 2 -5.821 -5.763 -2.599 1.00 13.04 O ATOM 0 H ASP A 2 -9.016 -2.347 -0.944 1.00 54.50 H new ATOM 0 HA ASP A 2 -8.094 -4.878 0.111 1.00 44.45 H new ATOM 0 HB2 ASP A 2 -8.960 -5.459 -2.187 1.00 2.14 H new ATOM 0 HB3 ASP A 2 -7.840 -4.295 -2.867 1.00 2.14 H new ATOM 20 N CYS A 3 -5.689 -4.020 -0.105 1.00 12.20 N ATOM 21 CA CYS A 3 -4.405 -3.357 0.085 1.00 73.20 C ATOM 22 C CYS A 3 -3.283 -4.134 -0.599 1.00 55.42 C ATOM 23 O CYS A 3 -3.490 -5.251 -1.076 1.00 33.33 O ATOM 24 CB CYS A 3 -4.100 -3.208 1.577 1.00 31.30 C ATOM 25 SG CYS A 3 -5.492 -2.563 2.559 1.00 53.24 S ATOM 0 H CYS A 3 -5.696 -5.007 0.154 1.00 12.20 H new ATOM 0 HA CYS A 3 -4.466 -2.367 -0.368 1.00 73.20 H new ATOM 0 HB2 CYS A 3 -3.807 -4.179 1.976 1.00 31.30 H new ATOM 0 HB3 CYS A 3 -3.245 -2.543 1.698 1.00 31.30 H new ATOM 30 N TYR A 4 -2.098 -3.537 -0.642 1.00 11.43 N ATOM 31 CA TYR A 4 -0.945 -4.172 -1.269 1.00 45.33 C ATOM 32 C TYR A 4 0.348 -3.769 -0.567 1.00 54.21 C ATOM 33 O TYR A 4 0.427 -2.705 0.047 1.00 60.44 O ATOM 34 CB TYR A 4 -0.873 -3.798 -2.750 1.00 52.00 C ATOM 35 CG TYR A 4 -1.022 -2.316 -3.008 1.00 3.22 C ATOM 36 CD1 TYR A 4 -2.277 -1.726 -3.083 1.00 12.32 C ATOM 37 CD2 TYR A 4 0.095 -1.505 -3.175 1.00 2.23 C ATOM 38 CE1 TYR A 4 -2.417 -0.372 -3.320 1.00 61.15 C ATOM 39 CE2 TYR A 4 -0.035 -0.150 -3.410 1.00 15.21 C ATOM 40 CZ TYR A 4 -1.294 0.411 -3.482 1.00 23.52 C ATOM 41 OH TYR A 4 -1.429 1.761 -3.716 1.00 24.44 O ATOM 0 H TYR A 4 -1.910 -2.614 -0.250 1.00 11.43 H new ATOM 0 HA TYR A 4 -1.064 -5.252 -1.180 1.00 45.33 H new ATOM 0 HB2 TYR A 4 0.081 -4.135 -3.155 1.00 52.00 H new ATOM 0 HB3 TYR A 4 -1.655 -4.333 -3.290 1.00 52.00 H new ATOM 0 HD1 TYR A 4 -3.159 -2.336 -2.954 1.00 12.32 H new ATOM 0 HD2 TYR A 4 1.081 -1.942 -3.120 1.00 2.23 H new ATOM 0 HE1 TYR A 4 -3.401 0.070 -3.378 1.00 61.15 H new ATOM 0 HE2 TYR A 4 0.843 0.466 -3.537 1.00 15.21 H new ATOM 0 HH TYR A 4 -0.542 2.168 -3.806 1.00 24.44 H new ATOM 51 N TRP A 5 1.357 -4.625 -0.664 1.00 23.45 N ATOM 52 CA TRP A 5 2.649 -4.358 -0.039 1.00 41.12 C ATOM 53 C TRP A 5 3.548 -3.554 -0.971 1.00 32.22 C ATOM 54 O TRP A 5 3.513 -3.730 -2.189 1.00 31.22 O ATOM 55 CB TRP A 5 3.334 -5.671 0.345 1.00 4.25 C ATOM 56 CG TRP A 5 4.808 -5.526 0.575 1.00 51.43 C ATOM 57 CD1 TRP A 5 5.812 -6.029 -0.202 1.00 71.44 C ATOM 58 CD2 TRP A 5 5.442 -4.834 1.656 1.00 12.23 C ATOM 59 NE1 TRP A 5 7.034 -5.691 0.332 1.00 55.55 N ATOM 60 CE2 TRP A 5 6.833 -4.958 1.470 1.00 72.34 C ATOM 61 CE3 TRP A 5 4.971 -4.120 2.760 1.00 61.15 C ATOM 62 CZ2 TRP A 5 7.753 -4.394 2.351 1.00 4.24 C ATOM 63 CZ3 TRP A 5 5.886 -3.562 3.633 1.00 54.22 C ATOM 64 CH2 TRP A 5 7.264 -3.701 3.424 1.00 5.23 C ATOM 0 H TRP A 5 1.307 -5.510 -1.169 1.00 23.45 H new ATOM 0 HA TRP A 5 2.475 -3.771 0.863 1.00 41.12 H new ATOM 0 HB2 TRP A 5 2.869 -6.064 1.249 1.00 4.25 H new ATOM 0 HB3 TRP A 5 3.167 -6.404 -0.444 1.00 4.25 H new ATOM 0 HD1 TRP A 5 5.668 -6.607 -1.103 1.00 71.44 H new ATOM 0 HE1 TRP A 5 7.942 -5.945 -0.057 1.00 55.55 H new ATOM 0 HE3 TRP A 5 3.910 -4.006 2.929 1.00 61.15 H new ATOM 0 HZ2 TRP A 5 8.816 -4.500 2.192 1.00 4.24 H new ATOM 0 HZ3 TRP A 5 5.532 -3.009 4.491 1.00 54.22 H new ATOM 0 HH2 TRP A 5 7.954 -3.252 4.124 1.00 5.23 H new ATOM 75 N THR A 6 4.356 -2.671 -0.391 1.00 54.11 N ATOM 76 CA THR A 6 5.263 -1.839 -1.170 1.00 21.32 C ATOM 77 C THR A 6 6.571 -1.604 -0.423 1.00 23.43 C ATOM 78 O THR A 6 6.613 -1.652 0.807 1.00 15.12 O ATOM 79 CB THR A 6 4.628 -0.477 -1.509 1.00 62.34 C ATOM 80 OG1 THR A 6 4.299 0.223 -0.304 1.00 50.42 O ATOM 81 CG2 THR A 6 3.375 -0.660 -2.353 1.00 23.43 C ATOM 0 H THR A 6 4.400 -2.514 0.616 1.00 54.11 H new ATOM 0 HA THR A 6 5.467 -2.377 -2.096 1.00 21.32 H new ATOM 0 HB THR A 6 5.351 0.105 -2.081 1.00 62.34 H new ATOM 0 HG1 THR A 6 4.577 1.159 -0.383 1.00 50.42 H new ATOM 0 HG21 THR A 6 2.944 0.315 -2.580 1.00 23.43 H new ATOM 0 HG22 THR A 6 3.633 -1.168 -3.282 1.00 23.43 H new ATOM 0 HG23 THR A 6 2.649 -1.258 -1.802 1.00 23.43 H new ATOM 89 N SER A 7 7.639 -1.349 -1.172 1.00 5.34 N ATOM 90 CA SER A 7 8.950 -1.110 -0.581 1.00 44.53 C ATOM 91 C SER A 7 9.035 0.298 -0.001 1.00 42.53 C ATOM 92 O SER A 7 9.210 0.477 1.205 1.00 23.20 O ATOM 93 CB SER A 7 10.049 -1.311 -1.625 1.00 3.32 C ATOM 94 OG SER A 7 11.324 -1.411 -1.013 1.00 51.14 O ATOM 0 H SER A 7 7.622 -1.303 -2.191 1.00 5.34 H new ATOM 0 HA SER A 7 9.093 -1.827 0.227 1.00 44.53 H new ATOM 0 HB2 SER A 7 9.847 -2.214 -2.201 1.00 3.32 H new ATOM 0 HB3 SER A 7 10.044 -0.478 -2.328 1.00 3.32 H new ATOM 0 HG SER A 7 12.008 -1.541 -1.702 1.00 51.14 H new ATOM 100 N THR A 8 8.911 1.297 -0.869 1.00 35.34 N ATOM 101 CA THR A 8 8.974 2.690 -0.445 1.00 31.43 C ATOM 102 C THR A 8 7.762 3.064 0.400 1.00 34.22 C ATOM 103 O THR A 8 6.684 2.481 0.274 1.00 32.31 O ATOM 104 CB THR A 8 9.057 3.641 -1.654 1.00 32.42 C ATOM 105 OG1 THR A 8 7.905 3.475 -2.488 1.00 61.55 O ATOM 106 CG2 THR A 8 10.318 3.379 -2.463 1.00 74.21 C ATOM 0 H THR A 8 8.766 1.167 -1.870 1.00 35.34 H new ATOM 0 HA THR A 8 9.877 2.797 0.155 1.00 31.43 H new ATOM 0 HB THR A 8 9.090 4.665 -1.281 1.00 32.42 H new ATOM 0 HG1 THR A 8 7.965 4.084 -3.253 1.00 61.55 H new ATOM 0 HG21 THR A 8 10.355 4.062 -3.311 1.00 74.21 H new ATOM 0 HG22 THR A 8 11.194 3.535 -1.833 1.00 74.21 H new ATOM 0 HG23 THR A 8 10.311 2.351 -2.825 1.00 74.21 H new ATOM 114 N PRO A 9 7.937 4.059 1.281 1.00 64.41 N ATOM 115 CA PRO A 9 6.867 4.534 2.163 1.00 22.34 C ATOM 116 C PRO A 9 5.773 5.272 1.401 1.00 0.52 C ATOM 117 O PRO A 9 6.038 6.056 0.488 1.00 61.05 O ATOM 118 CB PRO A 9 7.591 5.488 3.117 1.00 74.13 C ATOM 119 CG PRO A 9 8.784 5.953 2.355 1.00 0.02 C ATOM 120 CD PRO A 9 9.195 4.798 1.485 1.00 24.54 C ATOM 0 HA PRO A 9 6.358 3.712 2.666 1.00 22.34 H new ATOM 0 HB2 PRO A 9 6.952 6.324 3.401 1.00 74.13 H new ATOM 0 HB3 PRO A 9 7.882 4.982 4.038 1.00 74.13 H new ATOM 0 HG2 PRO A 9 8.545 6.830 1.753 1.00 0.02 H new ATOM 0 HG3 PRO A 9 9.591 6.240 3.030 1.00 0.02 H new ATOM 0 HD2 PRO A 9 9.619 5.138 0.540 1.00 24.54 H new ATOM 0 HD3 PRO A 9 9.950 4.179 1.969 1.00 24.54 H new ATOM 128 N PRO A 10 4.512 5.018 1.781 1.00 34.21 N ATOM 129 CA PRO A 10 4.184 4.087 2.865 1.00 11.40 C ATOM 130 C PRO A 10 4.466 2.637 2.488 1.00 11.30 C ATOM 131 O PRO A 10 4.208 2.216 1.360 1.00 50.43 O ATOM 132 CB PRO A 10 2.683 4.302 3.076 1.00 34.14 C ATOM 133 CG PRO A 10 2.185 4.809 1.766 1.00 65.41 C ATOM 134 CD PRO A 10 3.308 5.620 1.182 1.00 5.34 C ATOM 0 HA PRO A 10 4.784 4.271 3.756 1.00 11.40 H new ATOM 0 HB2 PRO A 10 2.186 3.373 3.356 1.00 34.14 H new ATOM 0 HB3 PRO A 10 2.494 5.018 3.875 1.00 34.14 H new ATOM 0 HG2 PRO A 10 1.915 3.985 1.106 1.00 65.41 H new ATOM 0 HG3 PRO A 10 1.291 5.418 1.898 1.00 65.41 H new ATOM 0 HD2 PRO A 10 3.326 5.556 0.094 1.00 5.34 H new ATOM 0 HD3 PRO A 10 3.217 6.676 1.438 1.00 5.34 H new ATOM 142 N PHE A 11 4.997 1.875 3.440 1.00 32.12 N ATOM 143 CA PHE A 11 5.315 0.471 3.207 1.00 24.41 C ATOM 144 C PHE A 11 4.057 -0.322 2.869 1.00 51.20 C ATOM 145 O PHE A 11 4.122 -1.356 2.202 1.00 75.14 O ATOM 146 CB PHE A 11 5.996 -0.130 4.438 1.00 14.12 C ATOM 147 CG PHE A 11 7.091 0.733 4.999 1.00 52.45 C ATOM 148 CD1 PHE A 11 8.013 1.337 4.161 1.00 61.22 C ATOM 149 CD2 PHE A 11 7.196 0.938 6.366 1.00 12.24 C ATOM 150 CE1 PHE A 11 9.021 2.130 4.675 1.00 71.31 C ATOM 151 CE2 PHE A 11 8.202 1.731 6.885 1.00 23.23 C ATOM 152 CZ PHE A 11 9.115 2.328 6.039 1.00 34.25 C ATOM 0 H PHE A 11 5.216 2.207 4.379 1.00 32.12 H new ATOM 0 HA PHE A 11 5.997 0.414 2.359 1.00 24.41 H new ATOM 0 HB2 PHE A 11 5.247 -0.300 5.211 1.00 14.12 H new ATOM 0 HB3 PHE A 11 6.410 -1.103 4.175 1.00 14.12 H new ATOM 0 HD1 PHE A 11 7.943 1.187 3.094 1.00 61.22 H new ATOM 0 HD2 PHE A 11 6.484 0.473 7.032 1.00 12.24 H new ATOM 0 HE1 PHE A 11 9.735 2.595 4.011 1.00 71.31 H new ATOM 0 HE2 PHE A 11 8.274 1.884 7.952 1.00 23.23 H new ATOM 0 HZ PHE A 11 9.901 2.949 6.443 1.00 34.25 H new ATOM 162 N PHE A 12 2.912 0.169 3.333 1.00 45.54 N ATOM 163 CA PHE A 12 1.638 -0.495 3.082 1.00 21.12 C ATOM 164 C PHE A 12 0.582 0.509 2.631 1.00 33.33 C ATOM 165 O PHE A 12 0.355 1.527 3.286 1.00 32.02 O ATOM 166 CB PHE A 12 1.162 -1.223 4.341 1.00 53.32 C ATOM 167 CG PHE A 12 0.196 -2.339 4.058 1.00 63.33 C ATOM 168 CD1 PHE A 12 0.639 -3.534 3.515 1.00 73.24 C ATOM 169 CD2 PHE A 12 -1.153 -2.192 4.336 1.00 42.43 C ATOM 170 CE1 PHE A 12 -0.247 -4.563 3.254 1.00 23.40 C ATOM 171 CE2 PHE A 12 -2.042 -3.218 4.078 1.00 52.31 C ATOM 172 CZ PHE A 12 -1.589 -4.404 3.535 1.00 42.35 C ATOM 0 H PHE A 12 2.841 1.024 3.885 1.00 45.54 H new ATOM 0 HA PHE A 12 1.786 -1.223 2.284 1.00 21.12 H new ATOM 0 HB2 PHE A 12 2.027 -1.626 4.867 1.00 53.32 H new ATOM 0 HB3 PHE A 12 0.689 -0.504 5.010 1.00 53.32 H new ATOM 0 HD1 PHE A 12 1.688 -3.663 3.293 1.00 73.24 H new ATOM 0 HD2 PHE A 12 -1.514 -1.266 4.759 1.00 42.43 H new ATOM 0 HE1 PHE A 12 0.111 -5.490 2.831 1.00 23.40 H new ATOM 0 HE2 PHE A 12 -3.091 -3.092 4.301 1.00 52.31 H new ATOM 0 HZ PHE A 12 -2.283 -5.206 3.331 1.00 42.35 H new ATOM 182 N THR A 13 -0.062 0.217 1.504 1.00 65.04 N ATOM 183 CA THR A 13 -1.092 1.092 0.963 1.00 32.02 C ATOM 184 C THR A 13 -2.404 0.341 0.763 1.00 70.31 C ATOM 185 O THR A 13 -2.407 -0.837 0.406 1.00 53.15 O ATOM 186 CB THR A 13 -0.657 1.710 -0.379 1.00 3.23 C ATOM 187 OG1 THR A 13 0.531 2.488 -0.198 1.00 31.15 O ATOM 188 CG2 THR A 13 -1.760 2.585 -0.956 1.00 41.20 C ATOM 0 H THR A 13 0.113 -0.621 0.949 1.00 65.04 H new ATOM 0 HA THR A 13 -1.241 1.890 1.690 1.00 32.02 H new ATOM 0 HB THR A 13 -0.456 0.899 -1.079 1.00 3.23 H new ATOM 0 HG1 THR A 13 0.802 2.876 -1.056 1.00 31.15 H new ATOM 0 HG21 THR A 13 -1.429 3.010 -1.904 1.00 41.20 H new ATOM 0 HG22 THR A 13 -2.653 1.983 -1.121 1.00 41.20 H new ATOM 0 HG23 THR A 13 -1.989 3.390 -0.257 1.00 41.20 H new ATOM 196 N CYS A 14 -3.516 1.030 0.993 1.00 53.03 N ATOM 197 CA CYS A 14 -4.835 0.428 0.838 1.00 25.22 C ATOM 198 C CYS A 14 -5.660 1.187 -0.197 1.00 74.31 C ATOM 199 O CYS A 14 -5.293 2.284 -0.619 1.00 45.02 O ATOM 200 CB CYS A 14 -5.570 0.409 2.179 1.00 55.41 C ATOM 201 SG CYS A 14 -4.923 -0.813 3.365 1.00 24.04 S ATOM 0 H CYS A 14 -3.530 2.006 1.288 1.00 53.03 H new ATOM 0 HA CYS A 14 -4.702 -0.596 0.490 1.00 25.22 H new ATOM 0 HB2 CYS A 14 -5.511 1.401 2.627 1.00 55.41 H new ATOM 0 HB3 CYS A 14 -6.625 0.202 2.000 1.00 55.41 H new ATOM 206 N THR A 15 -6.780 0.596 -0.602 1.00 11.20 N ATOM 207 CA THR A 15 -7.658 1.214 -1.588 1.00 63.02 C ATOM 208 C THR A 15 -9.081 1.340 -1.054 1.00 30.43 C ATOM 209 O THR A 15 -9.519 0.569 -0.199 1.00 35.30 O ATOM 210 CB THR A 15 -7.683 0.409 -2.900 1.00 14.12 C ATOM 211 OG1 THR A 15 -8.151 -0.920 -2.651 1.00 1.55 O ATOM 212 CG2 THR A 15 -6.299 0.356 -3.530 1.00 62.31 C ATOM 0 H THR A 15 -7.101 -0.311 -0.262 1.00 11.20 H new ATOM 0 HA THR A 15 -7.259 2.208 -1.789 1.00 63.02 H new ATOM 0 HB THR A 15 -8.361 0.908 -3.593 1.00 14.12 H new ATOM 0 HG1 THR A 15 -7.486 -1.407 -2.122 1.00 1.55 H new ATOM 0 HG21 THR A 15 -6.342 -0.218 -4.456 1.00 62.31 H new ATOM 0 HG22 THR A 15 -5.959 1.369 -3.747 1.00 62.31 H new ATOM 0 HG23 THR A 15 -5.603 -0.121 -2.840 1.00 62.31 H new ATOM 220 N PRO A 16 -9.821 2.333 -1.569 1.00 12.45 N ATOM 221 CA PRO A 16 -11.206 2.582 -1.160 1.00 52.54 C ATOM 222 C PRO A 16 -12.158 1.491 -1.641 1.00 24.41 C ATOM 223 O PRO A 16 -13.276 1.364 -1.140 1.00 22.45 O ATOM 224 CB PRO A 16 -11.540 3.917 -1.831 1.00 2.44 C ATOM 225 CG PRO A 16 -10.627 3.989 -3.006 1.00 50.44 C ATOM 226 CD PRO A 16 -9.362 3.289 -2.591 1.00 12.41 C ATOM 0 HA PRO A 16 -11.314 2.596 -0.075 1.00 52.54 H new ATOM 0 HB2 PRO A 16 -12.585 3.955 -2.139 1.00 2.44 H new ATOM 0 HB3 PRO A 16 -11.377 4.753 -1.151 1.00 2.44 H new ATOM 0 HG2 PRO A 16 -11.072 3.507 -3.876 1.00 50.44 H new ATOM 0 HG3 PRO A 16 -10.427 5.024 -3.282 1.00 50.44 H new ATOM 0 HD2 PRO A 16 -8.889 2.782 -3.432 1.00 12.41 H new ATOM 0 HD3 PRO A 16 -8.630 3.988 -2.187 1.00 12.41 H new ATOM 234 N ASP A 17 -11.707 0.706 -2.612 1.00 3.35 N ATOM 235 CA ASP A 17 -12.518 -0.376 -3.159 1.00 3.35 C ATOM 236 C ASP A 17 -12.688 -1.497 -2.140 1.00 22.31 C ATOM 237 O ASP A 17 -13.791 -2.008 -1.942 1.00 1.23 O ATOM 238 CB ASP A 17 -11.880 -0.924 -4.437 1.00 74.13 C ATOM 239 CG ASP A 17 -11.962 0.055 -5.592 1.00 42.04 C ATOM 240 OD1 ASP A 17 -12.579 1.127 -5.418 1.00 44.42 O ATOM 241 OD2 ASP A 17 -11.409 -0.250 -6.669 1.00 2.35 O ATOM 0 H ASP A 17 -10.784 0.798 -3.037 1.00 3.35 H new ATOM 0 HA ASP A 17 -13.503 0.026 -3.397 1.00 3.35 H new ATOM 0 HB2 ASP A 17 -10.835 -1.166 -4.243 1.00 74.13 H new ATOM 0 HB3 ASP A 17 -12.375 -1.854 -4.717 1.00 74.13 H new