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= -0.0117 (180deg=-0.0117) 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= 0.12 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= -0.248 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.595 -2.000 -1.678 1.00 73.33 N ATOM 2 CA GLY A 1 -11.560 -2.794 -0.464 1.00 41.41 C ATOM 3 C GLY A 1 -10.426 -3.800 -0.463 1.00 2.45 C ATOM 4 O GLY A 1 -10.651 -4.998 -0.293 1.00 4.31 O ATOM 0 H2 GLY A 1 -12.387 -1.328 -1.630 1.00 73.33 H new ATOM 0 HA2 GLY A 1 -11.456 -2.133 0.396 1.00 41.41 H new ATOM 0 HA3 GLY A 1 -12.508 -3.319 -0.349 1.00 41.41 H new ATOM 8 N ASP A 2 -9.205 -3.314 -0.655 1.00 34.11 N ATOM 9 CA ASP A 2 -8.032 -4.179 -0.676 1.00 2.53 C ATOM 10 C ASP A 2 -6.751 -3.363 -0.535 1.00 31.32 C ATOM 11 O ASP A 2 -6.725 -2.171 -0.844 1.00 20.20 O ATOM 12 CB ASP A 2 -7.993 -4.991 -1.972 1.00 52.52 C ATOM 13 CG ASP A 2 -7.103 -6.213 -1.865 1.00 51.22 C ATOM 14 OD1 ASP A 2 -7.442 -7.126 -1.084 1.00 45.41 O ATOM 15 OD2 ASP A 2 -6.067 -6.255 -2.561 1.00 62.23 O ATOM 0 H ASP A 2 -9.002 -2.325 -0.798 1.00 34.11 H new ATOM 0 HA ASP A 2 -8.101 -4.862 0.170 1.00 2.53 H new ATOM 0 HB2 ASP A 2 -9.004 -5.304 -2.231 1.00 52.52 H new ATOM 0 HB3 ASP A 2 -7.637 -4.357 -2.784 1.00 52.52 H new ATOM 20 N CYS A 3 -5.690 -4.012 -0.066 1.00 35.25 N ATOM 21 CA CYS A 3 -4.406 -3.346 0.117 1.00 53.25 C ATOM 22 C CYS A 3 -3.288 -4.121 -0.574 1.00 33.10 C ATOM 23 O CYS A 3 -3.495 -5.237 -1.051 1.00 22.21 O ATOM 24 CB CYS A 3 -4.094 -3.198 1.607 1.00 5.01 C ATOM 25 SG CYS A 3 -5.481 -2.557 2.598 1.00 51.34 S ATOM 0 H CYS A 3 -5.694 -4.998 0.194 1.00 35.25 H new ATOM 0 HA CYS A 3 -4.470 -2.356 -0.334 1.00 53.25 H new ATOM 0 HB2 CYS A 3 -3.797 -4.169 2.003 1.00 5.01 H new ATOM 0 HB3 CYS A 3 -3.240 -2.531 1.724 1.00 5.01 H new ATOM 30 N TYR A 4 -2.104 -3.521 -0.624 1.00 5.32 N ATOM 31 CA TYR A 4 -0.953 -4.153 -1.258 1.00 42.45 C ATOM 32 C TYR A 4 0.342 -3.753 -0.559 1.00 20.24 C ATOM 33 O TYR A 4 0.426 -2.689 0.055 1.00 41.10 O ATOM 34 CB TYR A 4 -0.887 -3.773 -2.738 1.00 21.12 C ATOM 35 CG TYR A 4 -1.036 -2.289 -2.988 1.00 13.03 C ATOM 36 CD1 TYR A 4 -2.293 -1.699 -3.057 1.00 22.31 C ATOM 37 CD2 TYR A 4 0.079 -1.477 -3.156 1.00 74.42 C ATOM 38 CE1 TYR A 4 -2.433 -0.344 -3.286 1.00 54.43 C ATOM 39 CE2 TYR A 4 -0.053 -0.121 -3.384 1.00 60.22 C ATOM 40 CZ TYR A 4 -1.311 0.441 -3.449 1.00 72.43 C ATOM 41 OH TYR A 4 -1.448 1.791 -3.676 1.00 20.22 O ATOM 0 H TYR A 4 -1.916 -2.598 -0.233 1.00 5.32 H new ATOM 0 HA TYR A 4 -1.071 -5.233 -1.173 1.00 42.45 H new ATOM 0 HB2 TYR A 4 0.065 -4.109 -3.149 1.00 21.12 H new ATOM 0 HB3 TYR A 4 -1.672 -4.305 -3.277 1.00 21.12 H new ATOM 0 HD1 TYR A 4 -3.174 -2.310 -2.929 1.00 22.31 H new ATOM 0 HD2 TYR A 4 1.066 -1.914 -3.107 1.00 74.42 H new ATOM 0 HE1 TYR A 4 -3.417 0.099 -3.337 1.00 54.43 H new ATOM 0 HE2 TYR A 4 0.824 0.496 -3.511 1.00 60.22 H new ATOM 0 HH TYR A 4 -0.562 2.199 -3.767 1.00 20.22 H new ATOM 51 N TRP A 5 1.350 -4.612 -0.659 1.00 24.30 N ATOM 52 CA TRP A 5 2.644 -4.349 -0.038 1.00 72.13 C ATOM 53 C TRP A 5 3.544 -3.548 -0.972 1.00 51.31 C ATOM 54 O TRP A 5 3.504 -3.724 -2.190 1.00 44.13 O ATOM 55 CB TRP A 5 3.325 -5.663 0.346 1.00 31.41 C ATOM 56 CG TRP A 5 4.800 -5.523 0.573 1.00 61.24 C ATOM 57 CD1 TRP A 5 5.802 -6.029 -0.205 1.00 52.34 C ATOM 58 CD2 TRP A 5 5.438 -4.831 1.652 1.00 64.31 C ATOM 59 NE1 TRP A 5 7.024 -5.695 0.325 1.00 70.23 N ATOM 60 CE2 TRP A 5 6.829 -4.959 1.465 1.00 32.02 C ATOM 61 CE3 TRP A 5 4.972 -4.116 2.758 1.00 31.22 C ATOM 62 CZ2 TRP A 5 7.753 -4.399 2.342 1.00 32.40 C ATOM 63 CZ3 TRP A 5 5.891 -3.559 3.628 1.00 51.34 C ATOM 64 CH2 TRP A 5 7.268 -3.703 3.416 1.00 1.10 C ATOM 0 H TRP A 5 1.297 -5.497 -1.164 1.00 24.30 H new ATOM 0 HA TRP A 5 2.473 -3.760 0.863 1.00 72.13 H new ATOM 0 HB2 TRP A 5 2.861 -6.054 1.252 1.00 31.41 H new ATOM 0 HB3 TRP A 5 3.154 -6.397 -0.442 1.00 31.41 H new ATOM 0 HD1 TRP A 5 5.655 -6.607 -1.105 1.00 52.34 H new ATOM 0 HE1 TRP A 5 7.930 -5.953 -0.066 1.00 70.23 H new ATOM 0 HE3 TRP A 5 3.912 -4.000 2.930 1.00 31.22 H new ATOM 0 HZ2 TRP A 5 8.815 -4.510 2.181 1.00 32.40 H new ATOM 0 HZ3 TRP A 5 5.541 -3.003 4.486 1.00 51.34 H new ATOM 0 HH2 TRP A 5 7.961 -3.256 4.114 1.00 1.10 H new ATOM 75 N THR A 6 4.355 -2.667 -0.395 1.00 44.45 N ATOM 76 CA THR A 6 5.264 -1.838 -1.176 1.00 43.21 C ATOM 77 C THR A 6 6.573 -1.605 -0.430 1.00 21.35 C ATOM 78 O THR A 6 6.615 -1.647 0.799 1.00 14.30 O ATOM 79 CB THR A 6 4.630 -0.477 -1.517 1.00 1.22 C ATOM 80 OG1 THR A 6 4.304 0.227 -0.313 1.00 23.24 O ATOM 81 CG2 THR A 6 3.377 -0.659 -2.360 1.00 71.04 C ATOM 0 H THR A 6 4.401 -2.509 0.612 1.00 44.45 H new ATOM 0 HA THR A 6 5.468 -2.377 -2.101 1.00 43.21 H new ATOM 0 HB THR A 6 5.353 0.102 -2.091 1.00 1.22 H new ATOM 0 HG1 THR A 6 4.560 1.168 -0.405 1.00 23.24 H new ATOM 0 HG21 THR A 6 2.947 0.316 -2.588 1.00 71.04 H new ATOM 0 HG22 THR A 6 3.634 -1.168 -3.289 1.00 71.04 H new ATOM 0 HG23 THR A 6 2.651 -1.256 -1.808 1.00 71.04 H new ATOM 89 N SER A 7 7.641 -1.358 -1.183 1.00 61.51 N ATOM 90 CA SER A 7 8.953 -1.121 -0.592 1.00 22.05 C ATOM 91 C SER A 7 9.042 0.288 -0.014 1.00 33.24 C ATOM 92 O SER A 7 9.217 0.469 1.191 1.00 43.02 O ATOM 93 CB SER A 7 10.050 -1.326 -1.638 1.00 22.51 C ATOM 94 OG SER A 7 11.337 -1.239 -1.051 1.00 20.50 O ATOM 0 H SER A 7 7.623 -1.317 -2.202 1.00 61.51 H new ATOM 0 HA SER A 7 9.095 -1.836 0.218 1.00 22.05 H new ATOM 0 HB2 SER A 7 9.928 -2.300 -2.111 1.00 22.51 H new ATOM 0 HB3 SER A 7 9.953 -0.576 -2.423 1.00 22.51 H new ATOM 0 HG SER A 7 12.021 -1.375 -1.740 1.00 20.50 H new ATOM 100 N THR A 8 8.920 1.287 -0.884 1.00 12.43 N ATOM 101 CA THR A 8 8.987 2.681 -0.463 1.00 3.42 C ATOM 102 C THR A 8 7.777 3.058 0.383 1.00 71.24 C ATOM 103 O THR A 8 6.697 2.478 0.261 1.00 63.10 O ATOM 104 CB THR A 8 9.069 3.629 -1.672 1.00 34.24 C ATOM 105 OG1 THR A 8 7.915 3.465 -2.504 1.00 10.24 O ATOM 106 CG2 THR A 8 10.328 3.364 -2.484 1.00 14.01 C ATOM 0 H THR A 8 8.774 1.156 -1.885 1.00 12.43 H new ATOM 0 HA THR A 8 9.892 2.788 0.135 1.00 3.42 H new ATOM 0 HB THR A 8 9.105 4.653 -1.300 1.00 34.24 H new ATOM 0 HG1 THR A 8 7.975 4.073 -3.270 1.00 10.24 H new ATOM 0 HG21 THR A 8 10.364 4.046 -3.333 1.00 14.01 H new ATOM 0 HG22 THR A 8 11.205 3.520 -1.856 1.00 14.01 H new ATOM 0 HG23 THR A 8 10.318 2.336 -2.845 1.00 14.01 H new ATOM 114 N PRO A 9 7.957 4.054 1.264 1.00 13.35 N ATOM 115 CA PRO A 9 6.888 4.532 2.147 1.00 64.31 C ATOM 116 C PRO A 9 5.794 5.271 1.386 1.00 14.33 C ATOM 117 O PRO A 9 6.059 6.053 0.472 1.00 11.20 O ATOM 118 CB PRO A 9 7.616 5.486 3.098 1.00 41.24 C ATOM 119 CG PRO A 9 8.808 5.948 2.334 1.00 11.52 C ATOM 120 CD PRO A 9 9.216 4.790 1.464 1.00 14.11 C ATOM 0 HA PRO A 9 6.378 3.711 2.651 1.00 64.31 H new ATOM 0 HB2 PRO A 9 6.979 6.324 3.382 1.00 41.24 H new ATOM 0 HB3 PRO A 9 7.908 4.981 4.019 1.00 41.24 H new ATOM 0 HG2 PRO A 9 8.570 6.824 1.731 1.00 11.52 H new ATOM 0 HG3 PRO A 9 9.616 6.234 3.007 1.00 11.52 H new ATOM 0 HD2 PRO A 9 9.639 5.128 0.518 1.00 14.11 H new ATOM 0 HD3 PRO A 9 9.971 4.170 1.948 1.00 14.11 H new ATOM 128 N PRO A 10 4.533 5.020 1.769 1.00 0.42 N ATOM 129 CA PRO A 10 4.206 4.091 2.854 1.00 72.15 C ATOM 130 C PRO A 10 4.485 2.640 2.479 1.00 55.33 C ATOM 131 O PRO A 10 4.222 2.218 1.353 1.00 20.34 O ATOM 132 CB PRO A 10 2.706 4.309 3.068 1.00 34.40 C ATOM 133 CG PRO A 10 2.206 4.816 1.759 1.00 5.41 C ATOM 134 CD PRO A 10 3.330 5.624 1.171 1.00 60.01 C ATOM 0 HA PRO A 10 4.809 4.275 3.743 1.00 72.15 H new ATOM 0 HB2 PRO A 10 2.207 3.382 3.350 1.00 34.40 H new ATOM 0 HB3 PRO A 10 2.520 5.026 3.867 1.00 34.40 H new ATOM 0 HG2 PRO A 10 1.932 3.992 1.100 1.00 5.41 H new ATOM 0 HG3 PRO A 10 1.314 5.428 1.893 1.00 5.41 H new ATOM 0 HD2 PRO A 10 3.346 5.558 0.083 1.00 60.01 H new ATOM 0 HD3 PRO A 10 3.242 6.680 1.425 1.00 60.01 H new ATOM 142 N PHE A 11 5.016 1.879 3.431 1.00 13.52 N ATOM 143 CA PHE A 11 5.331 0.474 3.199 1.00 51.32 C ATOM 144 C PHE A 11 4.070 -0.317 2.864 1.00 55.44 C ATOM 145 O PHE A 11 4.130 -1.347 2.191 1.00 11.31 O ATOM 146 CB PHE A 11 6.012 -0.127 4.430 1.00 41.34 C ATOM 147 CG PHE A 11 7.109 0.733 4.989 1.00 1.45 C ATOM 148 CD1 PHE A 11 8.031 1.335 4.147 1.00 73.52 C ATOM 149 CD2 PHE A 11 7.217 0.939 6.354 1.00 24.33 C ATOM 150 CE1 PHE A 11 9.041 2.128 4.658 1.00 20.21 C ATOM 151 CE2 PHE A 11 8.226 1.732 6.871 1.00 24.04 C ATOM 152 CZ PHE A 11 9.140 2.325 6.021 1.00 62.12 C ATOM 0 H PHE A 11 5.237 2.212 4.370 1.00 13.52 H new ATOM 0 HA PHE A 11 6.012 0.415 2.350 1.00 51.32 H new ATOM 0 HB2 PHE A 11 5.263 -0.295 5.204 1.00 41.34 H new ATOM 0 HB3 PHE A 11 6.423 -1.102 4.168 1.00 41.34 H new ATOM 0 HD1 PHE A 11 7.959 1.183 3.080 1.00 73.52 H new ATOM 0 HD2 PHE A 11 6.506 0.476 7.022 1.00 24.33 H new ATOM 0 HE1 PHE A 11 9.752 2.593 3.992 1.00 20.21 H new ATOM 0 HE2 PHE A 11 8.299 1.887 7.937 1.00 24.04 H new ATOM 0 HZ PHE A 11 9.931 2.942 6.422 1.00 62.12 H new ATOM 162 N PHE A 12 2.928 0.170 3.339 1.00 22.21 N ATOM 163 CA PHE A 12 1.653 -0.491 3.092 1.00 15.51 C ATOM 164 C PHE A 12 0.594 0.515 2.650 1.00 4.13 C ATOM 165 O PHE A 12 0.375 1.533 3.307 1.00 42.55 O ATOM 166 CB PHE A 12 1.182 -1.224 4.350 1.00 35.00 C ATOM 167 CG PHE A 12 0.176 -2.306 4.073 1.00 34.41 C ATOM 168 CD1 PHE A 12 0.550 -3.466 3.414 1.00 34.15 C ATOM 169 CD2 PHE A 12 -1.143 -2.161 4.470 1.00 62.23 C ATOM 170 CE1 PHE A 12 -0.373 -4.462 3.158 1.00 5.04 C ATOM 171 CE2 PHE A 12 -2.070 -3.155 4.218 1.00 64.30 C ATOM 172 CZ PHE A 12 -1.684 -4.306 3.560 1.00 13.23 C ATOM 0 H PHE A 12 2.860 1.021 3.898 1.00 22.21 H new ATOM 0 HA PHE A 12 1.798 -1.215 2.290 1.00 15.51 H new ATOM 0 HB2 PHE A 12 2.046 -1.662 4.851 1.00 35.00 H new ATOM 0 HB3 PHE A 12 0.746 -0.502 5.040 1.00 35.00 H new ATOM 0 HD1 PHE A 12 1.575 -3.593 3.097 1.00 34.15 H new ATOM 0 HD2 PHE A 12 -1.451 -1.261 4.982 1.00 62.23 H new ATOM 0 HE1 PHE A 12 -0.069 -5.362 2.644 1.00 5.04 H new ATOM 0 HE2 PHE A 12 -3.095 -3.032 4.535 1.00 64.30 H new ATOM 0 HZ PHE A 12 -2.407 -5.083 3.360 1.00 13.23 H new ATOM 182 N THR A 13 -0.060 0.224 1.529 1.00 22.12 N ATOM 183 CA THR A 13 -1.093 1.103 0.997 1.00 41.23 C ATOM 184 C THR A 13 -2.404 0.351 0.796 1.00 34.44 C ATOM 185 O THR A 13 -2.408 -0.825 0.432 1.00 14.04 O ATOM 186 CB THR A 13 -0.663 1.729 -0.343 1.00 20.12 C ATOM 187 OG1 THR A 13 0.524 2.509 -0.162 1.00 52.05 O ATOM 188 CG2 THR A 13 -1.769 2.605 -0.912 1.00 55.14 C ATOM 0 H THR A 13 0.108 -0.614 0.972 1.00 22.12 H new ATOM 0 HA THR A 13 -1.241 1.897 1.729 1.00 41.23 H new ATOM 0 HB THR A 13 -0.463 0.921 -1.047 1.00 20.12 H new ATOM 0 HG1 THR A 13 0.791 2.902 -1.019 1.00 52.05 H new ATOM 0 HG21 THR A 13 -1.442 3.036 -1.858 1.00 55.14 H new ATOM 0 HG22 THR A 13 -2.662 2.002 -1.077 1.00 55.14 H new ATOM 0 HG23 THR A 13 -1.997 3.406 -0.209 1.00 55.14 H new ATOM 196 N CYS A 14 -3.517 1.038 1.036 1.00 1.32 N ATOM 197 CA CYS A 14 -4.836 0.435 0.881 1.00 64.32 C ATOM 198 C CYS A 14 -5.662 1.194 -0.152 1.00 32.33 C ATOM 199 O CYS A 14 -5.292 2.288 -0.580 1.00 62.52 O ATOM 200 CB CYS A 14 -5.570 0.415 2.223 1.00 61.43 C ATOM 201 SG CYS A 14 -4.925 -0.813 3.405 1.00 54.41 S ATOM 0 H CYS A 14 -3.531 2.012 1.338 1.00 1.32 H new ATOM 0 HA CYS A 14 -4.702 -0.589 0.532 1.00 64.32 H new ATOM 0 HB2 CYS A 14 -5.508 1.405 2.674 1.00 61.43 H new ATOM 0 HB3 CYS A 14 -6.626 0.212 2.045 1.00 61.43 H new ATOM 206 N THR A 15 -6.786 0.607 -0.551 1.00 64.02 N ATOM 207 CA THR A 15 -7.665 1.226 -1.535 1.00 52.44 C ATOM 208 C THR A 15 -9.095 1.318 -1.013 1.00 41.03 C ATOM 209 O THR A 15 -9.528 0.527 -0.175 1.00 63.43 O ATOM 210 CB THR A 15 -7.664 0.442 -2.861 1.00 13.22 C ATOM 211 OG1 THR A 15 -8.111 -0.900 -2.637 1.00 15.33 O ATOM 212 CG2 THR A 15 -6.274 0.423 -3.477 1.00 51.01 C ATOM 0 H THR A 15 -7.109 -0.297 -0.207 1.00 64.02 H new ATOM 0 HA THR A 15 -7.281 2.230 -1.715 1.00 52.44 H new ATOM 0 HB THR A 15 -8.344 0.940 -3.553 1.00 13.22 H new ATOM 0 HG1 THR A 15 -7.452 -1.378 -2.091 1.00 15.33 H new ATOM 0 HG21 THR A 15 -6.298 -0.136 -4.412 1.00 51.01 H new ATOM 0 HG22 THR A 15 -5.949 1.445 -3.673 1.00 51.01 H new ATOM 0 HG23 THR A 15 -5.577 -0.053 -2.787 1.00 51.01 H new ATOM 220 N PRO A 16 -9.847 2.306 -1.519 1.00 73.21 N ATOM 221 CA PRO A 16 -11.240 2.524 -1.119 1.00 14.41 C ATOM 222 C PRO A 16 -12.169 1.425 -1.626 1.00 4.13 C ATOM 223 O PRO A 16 -13.255 1.218 -1.085 1.00 71.20 O ATOM 224 CB PRO A 16 -11.591 3.863 -1.772 1.00 75.13 C ATOM 225 CG PRO A 16 -10.670 3.970 -2.938 1.00 64.35 C ATOM 226 CD PRO A 16 -9.396 3.285 -2.522 1.00 72.42 C ATOM 0 HA PRO A 16 -11.358 2.518 -0.035 1.00 14.41 H new ATOM 0 HB2 PRO A 16 -12.634 3.888 -2.088 1.00 75.13 H new ATOM 0 HB3 PRO A 16 -11.448 4.691 -1.078 1.00 75.13 H new ATOM 0 HG2 PRO A 16 -11.099 3.494 -3.820 1.00 64.35 H new ATOM 0 HG3 PRO A 16 -10.486 5.013 -3.196 1.00 64.35 H new ATOM 0 HD2 PRO A 16 -8.907 2.799 -3.366 1.00 72.42 H new ATOM 0 HD3 PRO A 16 -8.679 3.990 -2.101 1.00 72.42 H new ATOM 234 N ASP A 17 -11.733 0.723 -2.666 1.00 25.31 N ATOM 235 CA ASP A 17 -12.524 -0.357 -3.245 1.00 75.42 C ATOM 236 C ASP A 17 -12.696 -1.499 -2.248 1.00 52.12 C ATOM 237 O ASP A 17 -13.794 -2.036 -2.089 1.00 62.32 O ATOM 238 CB ASP A 17 -11.862 -0.875 -4.523 1.00 32.13 C ATOM 239 CG ASP A 17 -11.334 0.247 -5.397 1.00 74.05 C ATOM 240 OD1 ASP A 17 -10.239 0.767 -5.098 1.00 52.15 O ATOM 241 OD2 ASP A 17 -12.018 0.604 -6.380 1.00 75.52 O ATOM 0 H ASP A 17 -10.836 0.882 -3.125 1.00 25.31 H new ATOM 0 HA ASP A 17 -13.509 0.039 -3.491 1.00 75.42 H new ATOM 0 HB2 ASP A 17 -11.042 -1.543 -4.259 1.00 32.13 H new ATOM 0 HB3 ASP A 17 -12.583 -1.464 -5.089 1.00 32.13 H new