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 -78:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.36 USER MOD Single : A 6 THR OG1 : rot 137:sc= 0.128 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= -0.183 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.594 -1.989 -1.599 1.00 54.02 N ATOM 2 CA GLY A 1 -11.534 -2.778 -0.382 1.00 54.33 C ATOM 3 C GLY A 1 -10.401 -3.784 -0.399 1.00 52.52 C ATOM 4 O GLY A 1 -10.613 -4.972 -0.154 1.00 13.43 O ATOM 0 H2 GLY A 1 -12.385 -1.316 -1.538 1.00 54.02 H new ATOM 0 HA2 GLY A 1 -11.412 -2.113 0.473 1.00 54.33 H new ATOM 0 HA3 GLY A 1 -12.480 -3.303 -0.246 1.00 54.33 H new ATOM 8 N ASP A 2 -9.195 -3.310 -0.690 1.00 73.13 N ATOM 9 CA ASP A 2 -8.023 -4.176 -0.738 1.00 74.13 C ATOM 10 C ASP A 2 -6.741 -3.365 -0.583 1.00 21.54 C ATOM 11 O ASP A 2 -6.708 -2.170 -0.882 1.00 44.42 O ATOM 12 CB ASP A 2 -7.992 -4.955 -2.054 1.00 53.35 C ATOM 13 CG ASP A 2 -6.808 -5.896 -2.142 1.00 3.51 C ATOM 14 OD1 ASP A 2 -6.741 -6.844 -1.330 1.00 14.30 O ATOM 15 OD2 ASP A 2 -5.948 -5.687 -3.023 1.00 41.33 O ATOM 0 H ASP A 2 -9.003 -2.330 -0.896 1.00 73.13 H new ATOM 0 HA ASP A 2 -8.088 -4.880 0.091 1.00 74.13 H new ATOM 0 HB2 ASP A 2 -8.915 -5.526 -2.156 1.00 53.35 H new ATOM 0 HB3 ASP A 2 -7.957 -4.253 -2.887 1.00 53.35 H new ATOM 20 N CYS A 3 -5.686 -4.021 -0.112 1.00 63.11 N ATOM 21 CA CYS A 3 -4.400 -3.362 0.085 1.00 53.03 C ATOM 22 C CYS A 3 -3.279 -4.140 -0.597 1.00 24.30 C ATOM 23 O CYS A 3 -3.486 -5.255 -1.078 1.00 64.23 O ATOM 24 CB CYS A 3 -4.101 -3.220 1.579 1.00 35.45 C ATOM 25 SG CYS A 3 -5.495 -2.576 2.558 1.00 70.43 S ATOM 0 H CYS A 3 -5.696 -5.009 0.141 1.00 63.11 H new ATOM 0 HA CYS A 3 -4.455 -2.371 -0.365 1.00 53.03 H new ATOM 0 HB2 CYS A 3 -3.812 -4.194 1.975 1.00 35.45 H new ATOM 0 HB3 CYS A 3 -3.245 -2.557 1.706 1.00 35.45 H new ATOM 30 N TYR A 4 -2.092 -3.545 -0.635 1.00 42.43 N ATOM 31 CA TYR A 4 -0.938 -4.182 -1.260 1.00 11.15 C ATOM 32 C TYR A 4 0.354 -3.775 -0.559 1.00 61.32 C ATOM 33 O TYR A 4 0.433 -2.710 0.053 1.00 1.11 O ATOM 34 CB TYR A 4 -0.866 -3.811 -2.743 1.00 72.33 C ATOM 35 CG TYR A 4 -1.015 -2.329 -3.004 1.00 74.04 C ATOM 36 CD1 TYR A 4 -2.273 -1.741 -3.082 1.00 10.41 C ATOM 37 CD2 TYR A 4 0.098 -1.517 -3.174 1.00 24.12 C ATOM 38 CE1 TYR A 4 -2.415 -0.388 -3.321 1.00 74.10 C ATOM 39 CE2 TYR A 4 -0.035 -0.163 -3.411 1.00 22.13 C ATOM 40 CZ TYR A 4 -1.293 0.397 -3.485 1.00 22.41 C ATOM 41 OH TYR A 4 -1.430 1.745 -3.723 1.00 23.14 O ATOM 0 H TYR A 4 -1.903 -2.623 -0.241 1.00 42.43 H new ATOM 0 HA TYR A 4 -1.056 -5.262 -1.168 1.00 11.15 H new ATOM 0 HB2 TYR A 4 0.088 -4.149 -3.147 1.00 72.33 H new ATOM 0 HB3 TYR A 4 -1.648 -4.347 -3.281 1.00 72.33 H new ATOM 0 HD1 TYR A 4 -3.154 -2.353 -2.954 1.00 10.41 H new ATOM 0 HD2 TYR A 4 1.085 -1.952 -3.120 1.00 24.12 H new ATOM 0 HE1 TYR A 4 -3.399 0.053 -3.379 1.00 74.10 H new ATOM 0 HE2 TYR A 4 0.842 0.454 -3.538 1.00 22.13 H new ATOM 0 HH TYR A 4 -0.544 2.153 -3.813 1.00 23.14 H new ATOM 51 N TRP A 5 1.365 -4.631 -0.653 1.00 1.44 N ATOM 52 CA TRP A 5 2.656 -4.363 -0.029 1.00 35.24 C ATOM 53 C TRP A 5 3.555 -3.560 -0.963 1.00 74.54 C ATOM 54 O TRP A 5 3.521 -3.738 -2.181 1.00 50.35 O ATOM 55 CB TRP A 5 3.341 -5.674 0.357 1.00 10.22 C ATOM 56 CG TRP A 5 4.815 -5.527 0.589 1.00 13.34 C ATOM 57 CD1 TRP A 5 5.820 -6.032 -0.187 1.00 61.22 C ATOM 58 CD2 TRP A 5 5.448 -4.832 1.668 1.00 41.12 C ATOM 59 NE1 TRP A 5 7.040 -5.692 0.346 1.00 61.34 N ATOM 60 CE2 TRP A 5 6.839 -4.955 1.483 1.00 60.44 C ATOM 61 CE3 TRP A 5 4.976 -4.116 2.771 1.00 43.12 C ATOM 62 CZ2 TRP A 5 7.759 -4.389 2.362 1.00 42.21 C ATOM 63 CZ3 TRP A 5 5.890 -3.555 3.642 1.00 44.54 C ATOM 64 CH2 TRP A 5 7.269 -3.693 3.434 1.00 41.42 C ATOM 0 H TRP A 5 1.316 -5.517 -1.156 1.00 1.44 H new ATOM 0 HA TRP A 5 2.482 -3.774 0.872 1.00 35.24 H new ATOM 0 HB2 TRP A 5 2.875 -6.067 1.261 1.00 10.22 H new ATOM 0 HB3 TRP A 5 3.176 -6.408 -0.432 1.00 10.22 H new ATOM 0 HD1 TRP A 5 5.677 -6.613 -1.086 1.00 61.22 H new ATOM 0 HE1 TRP A 5 7.948 -5.947 -0.042 1.00 61.34 H new ATOM 0 HE3 TRP A 5 3.915 -4.003 2.940 1.00 43.12 H new ATOM 0 HZ2 TRP A 5 8.822 -4.495 2.203 1.00 42.21 H new ATOM 0 HZ3 TRP A 5 5.536 -3.000 4.498 1.00 44.54 H new ATOM 0 HH2 TRP A 5 7.958 -3.242 4.133 1.00 41.42 H new ATOM 75 N THR A 6 4.360 -2.673 -0.384 1.00 0.40 N ATOM 76 CA THR A 6 5.269 -1.842 -1.165 1.00 50.44 C ATOM 77 C THR A 6 6.575 -1.604 -0.417 1.00 43.40 C ATOM 78 O THR A 6 6.615 -1.648 0.812 1.00 3.45 O ATOM 79 CB THR A 6 4.631 -0.482 -1.507 1.00 61.12 C ATOM 80 OG1 THR A 6 4.301 0.220 -0.304 1.00 31.41 O ATOM 81 CG2 THR A 6 3.379 -0.668 -2.351 1.00 43.30 C ATOM 0 H THR A 6 4.401 -2.512 0.622 1.00 0.40 H new ATOM 0 HA THR A 6 5.476 -2.381 -2.089 1.00 50.44 H new ATOM 0 HB THR A 6 5.353 0.099 -2.080 1.00 61.12 H new ATOM 0 HG1 THR A 6 4.563 1.160 -0.392 1.00 31.41 H new ATOM 0 HG21 THR A 6 2.946 0.306 -2.580 1.00 43.30 H new ATOM 0 HG22 THR A 6 3.638 -1.177 -3.279 1.00 43.30 H new ATOM 0 HG23 THR A 6 2.654 -1.267 -1.799 1.00 43.30 H new ATOM 89 N SER A 7 7.643 -1.352 -1.168 1.00 41.40 N ATOM 90 CA SER A 7 8.954 -1.110 -0.576 1.00 41.12 C ATOM 91 C SER A 7 9.037 0.300 0.001 1.00 1.01 C ATOM 92 O SER A 7 9.210 0.481 1.207 1.00 33.31 O ATOM 93 CB SER A 7 10.053 -1.312 -1.620 1.00 61.31 C ATOM 94 OG SER A 7 11.294 -0.803 -1.159 1.00 14.11 O ATOM 0 H SER A 7 7.626 -1.310 -2.187 1.00 41.40 H new ATOM 0 HA SER A 7 9.097 -1.824 0.235 1.00 41.12 H new ATOM 0 HB2 SER A 7 10.153 -2.373 -1.847 1.00 61.31 H new ATOM 0 HB3 SER A 7 9.774 -0.813 -2.548 1.00 61.31 H new ATOM 0 HG SER A 7 11.981 -0.946 -1.844 1.00 14.11 H new ATOM 100 N THR A 8 8.914 1.297 -0.869 1.00 44.53 N ATOM 101 CA THR A 8 8.976 2.690 -0.448 1.00 30.45 C ATOM 102 C THR A 8 7.762 3.065 0.394 1.00 70.42 C ATOM 103 O THR A 8 6.685 2.482 0.268 1.00 64.52 O ATOM 104 CB THR A 8 9.059 3.640 -1.659 1.00 44.11 C ATOM 105 OG1 THR A 8 7.909 3.471 -2.494 1.00 41.45 O ATOM 106 CG2 THR A 8 10.321 3.377 -2.467 1.00 44.32 C ATOM 0 H THR A 8 8.771 1.165 -1.870 1.00 44.53 H new ATOM 0 HA THR A 8 9.879 2.798 0.153 1.00 30.45 H new ATOM 0 HB THR A 8 9.090 4.664 -1.288 1.00 44.11 H new ATOM 0 HG1 THR A 8 7.969 4.079 -3.260 1.00 41.45 H new ATOM 0 HG21 THR A 8 10.358 4.059 -3.316 1.00 44.32 H new ATOM 0 HG22 THR A 8 11.196 3.535 -1.837 1.00 44.32 H new ATOM 0 HG23 THR A 8 10.314 2.348 -2.828 1.00 44.32 H new ATOM 114 N PRO A 9 7.937 4.063 1.274 1.00 51.23 N ATOM 115 CA PRO A 9 6.866 4.539 2.154 1.00 53.12 C ATOM 116 C PRO A 9 5.770 5.274 1.388 1.00 63.45 C ATOM 117 O PRO A 9 6.036 6.056 0.475 1.00 51.33 O ATOM 118 CB PRO A 9 7.587 5.496 3.106 1.00 5.25 C ATOM 119 CG PRO A 9 8.780 5.960 2.344 1.00 45.03 C ATOM 120 CD PRO A 9 9.194 4.803 1.477 1.00 53.20 C ATOM 0 HA PRO A 9 6.358 3.717 2.659 1.00 53.12 H new ATOM 0 HB2 PRO A 9 6.947 6.332 3.387 1.00 5.25 H new ATOM 0 HB3 PRO A 9 7.877 4.993 4.028 1.00 5.25 H new ATOM 0 HG2 PRO A 9 8.541 6.835 1.739 1.00 45.03 H new ATOM 0 HG3 PRO A 9 9.586 6.250 3.019 1.00 45.03 H new ATOM 0 HD2 PRO A 9 9.619 5.141 0.532 1.00 53.20 H new ATOM 0 HD3 PRO A 9 9.950 4.186 1.964 1.00 53.20 H new ATOM 128 N PRO A 10 4.510 5.021 1.769 1.00 14.21 N ATOM 129 CA PRO A 10 4.181 4.092 2.855 1.00 33.34 C ATOM 130 C PRO A 10 4.465 2.641 2.481 1.00 41.35 C ATOM 131 O PRO A 10 4.207 2.217 1.355 1.00 32.10 O ATOM 132 CB PRO A 10 2.680 4.307 3.063 1.00 63.32 C ATOM 133 CG PRO A 10 2.183 4.810 1.752 1.00 74.31 C ATOM 134 CD PRO A 10 3.307 5.620 1.167 1.00 54.34 C ATOM 0 HA PRO A 10 4.779 4.278 3.747 1.00 33.34 H new ATOM 0 HB2 PRO A 10 2.183 3.379 3.345 1.00 63.32 H new ATOM 0 HB3 PRO A 10 2.490 5.026 3.860 1.00 63.32 H new ATOM 0 HG2 PRO A 10 1.913 3.984 1.094 1.00 74.31 H new ATOM 0 HG3 PRO A 10 1.289 5.420 1.881 1.00 74.31 H new ATOM 0 HD2 PRO A 10 3.326 5.553 0.079 1.00 54.34 H new ATOM 0 HD3 PRO A 10 3.215 6.676 1.420 1.00 54.34 H new ATOM 142 N PHE A 11 4.996 1.883 3.436 1.00 33.03 N ATOM 143 CA PHE A 11 5.314 0.478 3.207 1.00 31.10 C ATOM 144 C PHE A 11 4.056 -0.317 2.868 1.00 61.03 C ATOM 145 O PHE A 11 4.121 -1.349 2.202 1.00 4.55 O ATOM 146 CB PHE A 11 5.993 -0.120 4.440 1.00 64.24 C ATOM 147 CG PHE A 11 7.087 0.744 5.001 1.00 1.34 C ATOM 148 CD1 PHE A 11 8.010 1.347 4.162 1.00 15.22 C ATOM 149 CD2 PHE A 11 7.192 0.952 6.367 1.00 0.11 C ATOM 150 CE1 PHE A 11 9.017 2.143 4.674 1.00 21.21 C ATOM 151 CE2 PHE A 11 8.197 1.747 6.884 1.00 63.21 C ATOM 152 CZ PHE A 11 9.112 2.343 6.037 1.00 52.51 C ATOM 0 H PHE A 11 5.215 2.218 4.374 1.00 33.03 H new ATOM 0 HA PHE A 11 5.998 0.419 2.360 1.00 31.10 H new ATOM 0 HB2 PHE A 11 5.242 -0.289 5.212 1.00 64.24 H new ATOM 0 HB3 PHE A 11 6.408 -1.094 4.180 1.00 64.24 H new ATOM 0 HD1 PHE A 11 7.942 1.193 3.095 1.00 15.22 H new ATOM 0 HD2 PHE A 11 6.481 0.488 7.034 1.00 0.11 H new ATOM 0 HE1 PHE A 11 9.729 2.608 4.009 1.00 21.21 H new ATOM 0 HE2 PHE A 11 8.267 1.903 7.950 1.00 63.21 H new ATOM 0 HZ PHE A 11 9.899 2.963 6.440 1.00 52.51 H new ATOM 162 N PHE A 12 2.912 0.171 3.335 1.00 22.22 N ATOM 163 CA PHE A 12 1.639 -0.493 3.085 1.00 42.43 C ATOM 164 C PHE A 12 0.582 0.509 2.630 1.00 14.42 C ATOM 165 O PHE A 12 0.356 1.530 3.282 1.00 15.22 O ATOM 166 CB PHE A 12 1.161 -1.218 4.344 1.00 63.05 C ATOM 167 CG PHE A 12 0.152 -2.297 4.070 1.00 13.24 C ATOM 168 CD1 PHE A 12 0.530 -3.472 3.439 1.00 52.42 C ATOM 169 CD2 PHE A 12 -1.173 -2.136 4.442 1.00 45.33 C ATOM 170 CE1 PHE A 12 -0.397 -4.465 3.184 1.00 73.05 C ATOM 171 CE2 PHE A 12 -2.103 -3.127 4.190 1.00 73.12 C ATOM 172 CZ PHE A 12 -1.715 -4.293 3.561 1.00 34.20 C ATOM 0 H PHE A 12 2.841 1.024 3.889 1.00 22.22 H new ATOM 0 HA PHE A 12 1.790 -1.222 2.289 1.00 42.43 H new ATOM 0 HB2 PHE A 12 2.021 -1.657 4.849 1.00 63.05 H new ATOM 0 HB3 PHE A 12 0.726 -0.490 5.029 1.00 63.05 H new ATOM 0 HD1 PHE A 12 1.559 -3.613 3.144 1.00 52.42 H new ATOM 0 HD2 PHE A 12 -1.483 -1.226 4.934 1.00 45.33 H new ATOM 0 HE1 PHE A 12 -0.091 -5.375 2.690 1.00 73.05 H new ATOM 0 HE2 PHE A 12 -3.133 -2.989 4.485 1.00 73.12 H new ATOM 0 HZ PHE A 12 -2.440 -5.069 3.364 1.00 34.20 H new ATOM 182 N THR A 13 -0.064 0.211 1.506 1.00 31.43 N ATOM 183 CA THR A 13 -1.094 1.085 0.963 1.00 34.03 C ATOM 184 C THR A 13 -2.406 0.334 0.767 1.00 42.22 C ATOM 185 O THR A 13 -2.411 -0.846 0.416 1.00 41.21 O ATOM 186 CB THR A 13 -0.661 1.696 -0.384 1.00 53.12 C ATOM 187 OG1 THR A 13 0.527 2.475 -0.208 1.00 31.53 O ATOM 188 CG2 THR A 13 -1.764 2.568 -0.963 1.00 13.10 C ATOM 0 H THR A 13 0.109 -0.630 0.955 1.00 31.43 H new ATOM 0 HA THR A 13 -1.241 1.886 1.687 1.00 34.03 H new ATOM 0 HB THR A 13 -0.462 0.881 -1.080 1.00 53.12 H new ATOM 0 HG1 THR A 13 0.797 2.859 -1.068 1.00 31.53 H new ATOM 0 HG21 THR A 13 -1.435 2.988 -1.913 1.00 13.10 H new ATOM 0 HG22 THR A 13 -2.658 1.965 -1.123 1.00 13.10 H new ATOM 0 HG23 THR A 13 -1.991 3.377 -0.268 1.00 13.10 H new ATOM 196 N CYS A 14 -3.518 1.024 0.996 1.00 53.32 N ATOM 197 CA CYS A 14 -4.837 0.422 0.846 1.00 14.11 C ATOM 198 C CYS A 14 -5.669 1.184 -0.182 1.00 32.53 C ATOM 199 O CYS A 14 -5.316 2.294 -0.585 1.00 43.34 O ATOM 200 CB CYS A 14 -5.566 0.397 2.190 1.00 74.12 C ATOM 201 SG CYS A 14 -4.913 -0.829 3.368 1.00 13.31 S ATOM 0 H CYS A 14 -3.532 2.002 1.286 1.00 53.32 H new ATOM 0 HA CYS A 14 -4.703 -0.601 0.494 1.00 14.11 H new ATOM 0 HB2 CYS A 14 -5.506 1.387 2.642 1.00 74.12 H new ATOM 0 HB3 CYS A 14 -6.622 0.190 2.015 1.00 74.12 H new ATOM 206 N THR A 15 -6.777 0.581 -0.603 1.00 33.53 N ATOM 207 CA THR A 15 -7.659 1.202 -1.585 1.00 44.23 C ATOM 208 C THR A 15 -9.078 1.331 -1.044 1.00 10.20 C ATOM 209 O THR A 15 -9.513 0.562 -0.186 1.00 55.21 O ATOM 210 CB THR A 15 -7.693 0.397 -2.897 1.00 64.32 C ATOM 211 OG1 THR A 15 -8.162 -0.933 -2.644 1.00 31.14 O ATOM 212 CG2 THR A 15 -6.312 0.340 -3.534 1.00 73.03 C ATOM 0 H THR A 15 -7.085 -0.336 -0.280 1.00 33.53 H new ATOM 0 HA THR A 15 -7.258 2.195 -1.787 1.00 44.23 H new ATOM 0 HB THR A 15 -8.373 0.897 -3.586 1.00 64.32 H new ATOM 0 HG1 THR A 15 -7.437 -1.468 -2.259 1.00 31.14 H new ATOM 0 HG21 THR A 15 -6.362 -0.234 -4.459 1.00 73.03 H new ATOM 0 HG22 THR A 15 -5.970 1.352 -3.752 1.00 73.03 H new ATOM 0 HG23 THR A 15 -5.614 -0.139 -2.847 1.00 73.03 H new ATOM 220 N PRO A 16 -9.818 2.325 -1.555 1.00 32.20 N ATOM 221 CA PRO A 16 -11.201 2.578 -1.138 1.00 52.32 C ATOM 222 C PRO A 16 -12.157 1.489 -1.614 1.00 75.34 C ATOM 223 O PRO A 16 -13.261 1.346 -1.086 1.00 64.11 O ATOM 224 CB PRO A 16 -11.535 3.913 -1.808 1.00 13.51 C ATOM 225 CG PRO A 16 -10.629 3.982 -2.988 1.00 23.35 C ATOM 226 CD PRO A 16 -9.363 3.280 -2.580 1.00 0.41 C ATOM 0 HA PRO A 16 -11.304 2.593 -0.053 1.00 52.32 H new ATOM 0 HB2 PRO A 16 -12.582 3.954 -2.110 1.00 13.51 H new ATOM 0 HB3 PRO A 16 -11.366 4.749 -1.130 1.00 13.51 H new ATOM 0 HG2 PRO A 16 -11.080 3.500 -3.855 1.00 23.35 H new ATOM 0 HG3 PRO A 16 -10.429 5.017 -3.267 1.00 23.35 H new ATOM 0 HD2 PRO A 16 -8.895 2.772 -3.423 1.00 0.41 H new ATOM 0 HD3 PRO A 16 -8.627 3.978 -2.181 1.00 0.41 H new ATOM 234 N ASP A 17 -11.728 0.726 -2.612 1.00 42.21 N ATOM 235 CA ASP A 17 -12.546 -0.351 -3.157 1.00 50.10 C ATOM 236 C ASP A 17 -12.706 -1.480 -2.142 1.00 33.54 C ATOM 237 O ASP A 17 -13.802 -2.010 -1.957 1.00 70.40 O ATOM 238 CB ASP A 17 -11.924 -0.892 -4.445 1.00 34.20 C ATOM 239 CG ASP A 17 -12.809 -1.913 -5.132 1.00 22.51 C ATOM 240 OD1 ASP A 17 -14.011 -1.975 -4.800 1.00 24.41 O ATOM 241 OD2 ASP A 17 -12.299 -2.652 -6.000 1.00 14.34 O ATOM 0 H ASP A 17 -10.818 0.833 -3.061 1.00 42.21 H new ATOM 0 HA ASP A 17 -13.533 0.055 -3.382 1.00 50.10 H new ATOM 0 HB2 ASP A 17 -11.732 -0.064 -5.128 1.00 34.20 H new ATOM 0 HB3 ASP A 17 -10.960 -1.347 -4.216 1.00 34.20 H new TER 246 ASP A 17