USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 Single : A 1 VAL N :NH3+ 177:sc= -0.464 (180deg=-0.478) USER MOD Single : A 2 TYR OH : rot -137:sc= 1.16 USER MOD Single : A 5 MET CE :methyl -142:sc= 0 (180deg=-0.00832) USER MOD Single : A 10 TYR OH : rot -87:sc= 0.363 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.407 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.568 0.196 0.027 1.00 23.12 N ATOM 2 CA VAL A 1 2.347 0.252 -1.204 1.00 62.50 C ATOM 3 C VAL A 1 1.518 0.811 -2.354 1.00 75.44 C ATOM 4 O VAL A 1 2.059 1.228 -3.379 1.00 32.43 O ATOM 5 CB VAL A 1 2.877 -1.141 -1.597 1.00 13.54 C ATOM 6 CG1 VAL A 1 1.723 -2.101 -1.842 1.00 21.24 C ATOM 7 CG2 VAL A 1 3.770 -1.043 -2.824 1.00 23.51 C ATOM 0 H1 VAL A 1 2.140 -0.235 0.781 1.00 23.12 H new ATOM 0 H2 VAL A 1 1.294 1.159 0.308 1.00 23.12 H new ATOM 0 H3 VAL A 1 0.713 -0.376 -0.129 1.00 23.12 H new ATOM 0 HA VAL A 1 3.192 0.914 -1.014 1.00 62.50 H new ATOM 0 HB VAL A 1 3.473 -1.531 -0.772 1.00 13.54 H new ATOM 0 HG11 VAL A 1 2.116 -3.079 -2.118 1.00 21.24 H new ATOM 0 HG12 VAL A 1 1.127 -2.193 -0.934 1.00 21.24 H new ATOM 0 HG13 VAL A 1 1.098 -1.720 -2.649 1.00 21.24 H new ATOM 0 HG21 VAL A 1 4.136 -2.035 -3.088 1.00 23.51 H new ATOM 0 HG22 VAL A 1 3.200 -0.633 -3.657 1.00 23.51 H new ATOM 0 HG23 VAL A 1 4.616 -0.390 -2.607 1.00 23.51 H new ATOM 17 N TYR A 2 0.201 0.817 -2.178 1.00 70.23 N ATOM 18 CA TYR A 2 -0.705 1.323 -3.203 1.00 2.13 C ATOM 19 C TYR A 2 -1.539 2.483 -2.667 1.00 62.03 C ATOM 20 O TYR A 2 -2.764 2.408 -2.571 1.00 50.14 O ATOM 21 CB TYR A 2 -1.624 0.205 -3.698 1.00 41.41 C ATOM 22 CG TYR A 2 -2.136 0.421 -5.104 1.00 54.51 C ATOM 23 CD1 TYR A 2 -1.415 -0.026 -6.204 1.00 53.11 C ATOM 24 CD2 TYR A 2 -3.343 1.072 -5.332 1.00 42.33 C ATOM 25 CE1 TYR A 2 -1.879 0.170 -7.490 1.00 55.23 C ATOM 26 CE2 TYR A 2 -3.815 1.271 -6.615 1.00 55.41 C ATOM 27 CZ TYR A 2 -3.080 0.819 -7.691 1.00 10.03 C ATOM 28 OH TYR A 2 -3.547 1.015 -8.970 1.00 64.03 O ATOM 0 H TYR A 2 -0.263 0.477 -1.335 1.00 70.23 H new ATOM 0 HA TYR A 2 -0.104 1.686 -4.037 1.00 2.13 H new ATOM 0 HB2 TYR A 2 -1.085 -0.742 -3.658 1.00 41.41 H new ATOM 0 HB3 TYR A 2 -2.473 0.117 -3.020 1.00 41.41 H new ATOM 0 HD1 TYR A 2 -0.475 -0.536 -6.051 1.00 53.11 H new ATOM 0 HD2 TYR A 2 -3.921 1.428 -4.492 1.00 42.33 H new ATOM 0 HE1 TYR A 2 -1.305 -0.183 -8.334 1.00 55.23 H new ATOM 0 HE2 TYR A 2 -4.755 1.778 -6.775 1.00 55.41 H new ATOM 0 HH TYR A 2 -3.899 1.926 -9.054 1.00 64.03 H new ATOM 38 N PRO A 3 -0.860 3.583 -2.310 1.00 42.21 N ATOM 39 CA PRO A 3 -1.517 4.781 -1.779 1.00 43.44 C ATOM 40 C PRO A 3 -2.335 5.511 -2.839 1.00 41.40 C ATOM 41 O PRO A 3 -2.905 6.571 -2.577 1.00 20.33 O ATOM 42 CB PRO A 3 -0.346 5.651 -1.314 1.00 51.25 C ATOM 43 CG PRO A 3 0.807 5.211 -2.148 1.00 64.11 C ATOM 44 CD PRO A 3 0.601 3.742 -2.397 1.00 45.44 C ATOM 0 HA PRO A 3 -2.227 4.540 -0.988 1.00 43.44 H new ATOM 0 HB2 PRO A 3 -0.558 6.710 -1.459 1.00 51.25 H new ATOM 0 HB3 PRO A 3 -0.144 5.509 -0.252 1.00 51.25 H new ATOM 0 HG2 PRO A 3 0.844 5.765 -3.086 1.00 64.11 H new ATOM 0 HG3 PRO A 3 1.751 5.391 -1.634 1.00 64.11 H new ATOM 0 HD2 PRO A 3 0.980 3.443 -3.374 1.00 45.44 H new ATOM 0 HD3 PRO A 3 1.116 3.132 -1.655 1.00 45.44 H new ATOM 52 N PHE A 4 -2.389 4.938 -4.037 1.00 11.42 N ATOM 53 CA PHE A 4 -3.138 5.535 -5.137 1.00 3.33 C ATOM 54 C PHE A 4 -4.636 5.517 -4.848 1.00 1.31 C ATOM 55 O PHE A 4 -5.117 6.226 -3.964 1.00 22.41 O ATOM 56 CB PHE A 4 -2.849 4.790 -6.442 1.00 14.14 C ATOM 57 CG PHE A 4 -1.384 4.612 -6.719 1.00 40.31 C ATOM 58 CD1 PHE A 4 -0.680 3.563 -6.151 1.00 31.22 C ATOM 59 CD2 PHE A 4 -0.710 5.494 -7.549 1.00 15.23 C ATOM 60 CE1 PHE A 4 0.668 3.397 -6.404 1.00 4.50 C ATOM 61 CE2 PHE A 4 0.638 5.334 -7.806 1.00 21.30 C ATOM 62 CZ PHE A 4 1.328 4.283 -7.234 1.00 1.25 C ATOM 0 H PHE A 4 -1.923 4.061 -4.271 1.00 11.42 H new ATOM 0 HA PHE A 4 -2.819 6.572 -5.241 1.00 3.33 H new ATOM 0 HB2 PHE A 4 -3.325 3.810 -6.405 1.00 14.14 H new ATOM 0 HB3 PHE A 4 -3.304 5.334 -7.270 1.00 14.14 H new ATOM 0 HD1 PHE A 4 -1.191 2.867 -5.503 1.00 31.22 H new ATOM 0 HD2 PHE A 4 -1.245 6.316 -8.000 1.00 15.23 H new ATOM 0 HE1 PHE A 4 1.205 2.576 -5.954 1.00 4.50 H new ATOM 0 HE2 PHE A 4 1.151 6.030 -8.453 1.00 21.30 H new ATOM 0 HZ PHE A 4 2.381 4.154 -7.435 1.00 1.25 H new ATOM 72 N MET A 5 -5.368 4.703 -5.601 1.00 23.42 N ATOM 73 CA MET A 5 -6.811 4.591 -5.426 1.00 12.53 C ATOM 74 C MET A 5 -7.180 4.579 -3.946 1.00 21.34 C ATOM 75 O MET A 5 -8.206 5.130 -3.547 1.00 42.34 O ATOM 76 CB MET A 5 -7.333 3.323 -6.104 1.00 43.21 C ATOM 77 CG MET A 5 -8.175 3.597 -7.340 1.00 4.24 C ATOM 78 SD MET A 5 -9.148 2.167 -7.848 1.00 62.02 S ATOM 79 CE MET A 5 -10.523 2.270 -6.706 1.00 34.13 C ATOM 0 H MET A 5 -4.985 4.111 -6.338 1.00 23.42 H new ATOM 0 HA MET A 5 -7.276 5.460 -5.891 1.00 12.53 H new ATOM 0 HB2 MET A 5 -6.487 2.695 -6.383 1.00 43.21 H new ATOM 0 HB3 MET A 5 -7.928 2.756 -5.388 1.00 43.21 H new ATOM 0 HG2 MET A 5 -8.844 4.434 -7.141 1.00 4.24 H new ATOM 0 HG3 MET A 5 -7.523 3.898 -8.160 1.00 4.24 H new ATOM 0 HE1 MET A 5 -10.812 1.267 -6.393 1.00 34.13 H new ATOM 0 HE2 MET A 5 -10.228 2.851 -5.833 1.00 34.13 H new ATOM 0 HE3 MET A 5 -11.367 2.755 -7.196 1.00 34.13 H new ATOM 89 N TRP A 6 -6.338 3.946 -3.136 1.00 42.45 N ATOM 90 CA TRP A 6 -6.576 3.862 -1.700 1.00 54.10 C ATOM 91 C TRP A 6 -7.097 5.188 -1.156 1.00 31.20 C ATOM 92 O TRP A 6 -8.281 5.322 -0.849 1.00 70.35 O ATOM 93 CB TRP A 6 -5.291 3.467 -0.971 1.00 41.21 C ATOM 94 CG TRP A 6 -5.348 2.097 -0.367 1.00 21.14 C ATOM 95 CD1 TRP A 6 -4.814 0.951 -0.883 1.00 31.33 C ATOM 96 CD2 TRP A 6 -5.975 1.730 0.867 1.00 72.11 C ATOM 97 NE1 TRP A 6 -5.072 -0.107 -0.044 1.00 41.02 N ATOM 98 CE2 TRP A 6 -5.782 0.345 1.037 1.00 61.15 C ATOM 99 CE3 TRP A 6 -6.679 2.436 1.845 1.00 14.45 C ATOM 100 CZ2 TRP A 6 -6.269 -0.344 2.144 1.00 70.20 C ATOM 101 CZ3 TRP A 6 -7.162 1.751 2.944 1.00 74.01 C ATOM 102 CH2 TRP A 6 -6.955 0.373 3.087 1.00 60.55 C ATOM 0 H TRP A 6 -5.485 3.484 -3.450 1.00 42.45 H new ATOM 0 HA TRP A 6 -7.333 3.097 -1.527 1.00 54.10 H new ATOM 0 HB2 TRP A 6 -4.456 3.514 -1.670 1.00 41.21 H new ATOM 0 HB3 TRP A 6 -5.089 4.195 -0.185 1.00 41.21 H new ATOM 0 HD1 TRP A 6 -4.269 0.885 -1.813 1.00 31.33 H new ATOM 0 HE1 TRP A 6 -4.782 -1.072 -0.201 1.00 41.02 H new ATOM 0 HE3 TRP A 6 -6.843 3.499 1.744 1.00 14.45 H new ATOM 0 HZ2 TRP A 6 -6.111 -1.407 2.255 1.00 70.20 H new ATOM 0 HZ3 TRP A 6 -7.708 2.287 3.706 1.00 74.01 H new ATOM 0 HH2 TRP A 6 -7.344 -0.133 3.958 1.00 60.55 H new ATOM 113 N GLY A 7 -6.204 6.166 -1.039 1.00 15.34 N ATOM 114 CA GLY A 7 -6.594 7.469 -0.531 1.00 72.03 C ATOM 115 C GLY A 7 -6.879 8.462 -1.641 1.00 22.22 C ATOM 116 O GLY A 7 -7.293 9.591 -1.382 1.00 3.03 O ATOM 0 H GLY A 7 -5.218 6.080 -1.287 1.00 15.34 H new ATOM 0 HA2 GLY A 7 -7.481 7.362 0.093 1.00 72.03 H new ATOM 0 HA3 GLY A 7 -5.801 7.859 0.107 1.00 72.03 H new ATOM 120 N GLY A 8 -6.655 8.041 -2.882 1.00 21.51 N ATOM 121 CA GLY A 8 -6.894 8.914 -4.016 1.00 62.21 C ATOM 122 C GLY A 8 -5.800 8.819 -5.061 1.00 71.34 C ATOM 123 O GLY A 8 -4.789 9.516 -4.977 1.00 34.40 O ATOM 0 H GLY A 8 -6.312 7.111 -3.122 1.00 21.51 H new ATOM 0 HA2 GLY A 8 -7.851 8.659 -4.472 1.00 62.21 H new ATOM 0 HA3 GLY A 8 -6.971 9.944 -3.668 1.00 62.21 H new ATOM 127 N ALA A 9 -6.001 7.953 -6.049 1.00 74.50 N ATOM 128 CA ALA A 9 -5.024 7.769 -7.115 1.00 55.01 C ATOM 129 C ALA A 9 -4.592 9.109 -7.700 1.00 3.21 C ATOM 130 O ALA A 9 -5.427 9.946 -8.044 1.00 2.12 O ATOM 131 CB ALA A 9 -5.595 6.875 -8.206 1.00 32.32 C ATOM 0 H ALA A 9 -6.832 7.368 -6.133 1.00 74.50 H new ATOM 0 HA ALA A 9 -4.144 7.287 -6.689 1.00 55.01 H new ATOM 0 HB1 ALA A 9 -4.855 6.746 -8.996 1.00 32.32 H new ATOM 0 HB2 ALA A 9 -5.848 5.902 -7.784 1.00 32.32 H new ATOM 0 HB3 ALA A 9 -6.492 7.335 -8.621 1.00 32.32 H new ATOM 137 N TYR A 10 -3.283 9.307 -7.809 1.00 23.40 N ATOM 138 CA TYR A 10 -2.739 10.547 -8.349 1.00 52.03 C ATOM 139 C TYR A 10 -1.633 10.262 -9.360 1.00 43.22 C ATOM 140 O TYR A 10 -0.819 11.134 -9.669 1.00 53.02 O ATOM 141 CB TYR A 10 -2.200 11.427 -7.220 1.00 63.41 C ATOM 142 CG TYR A 10 -1.974 10.679 -5.926 1.00 23.15 C ATOM 143 CD1 TYR A 10 -1.406 9.410 -5.923 1.00 53.51 C ATOM 144 CD2 TYR A 10 -2.328 11.240 -4.705 1.00 52.10 C ATOM 145 CE1 TYR A 10 -1.199 8.723 -4.743 1.00 5.11 C ATOM 146 CE2 TYR A 10 -2.123 10.561 -3.520 1.00 23.21 C ATOM 147 CZ TYR A 10 -1.558 9.303 -3.544 1.00 21.30 C ATOM 148 OH TYR A 10 -1.353 8.622 -2.366 1.00 2.14 O ATOM 0 H TYR A 10 -2.579 8.624 -7.530 1.00 23.40 H new ATOM 0 HA TYR A 10 -3.545 11.076 -8.859 1.00 52.03 H new ATOM 0 HB2 TYR A 10 -1.260 11.877 -7.539 1.00 63.41 H new ATOM 0 HB3 TYR A 10 -2.900 12.243 -7.041 1.00 63.41 H new ATOM 0 HD1 TYR A 10 -1.122 8.954 -6.860 1.00 53.51 H new ATOM 0 HD2 TYR A 10 -2.771 12.225 -4.682 1.00 52.10 H new ATOM 0 HE1 TYR A 10 -0.758 7.737 -4.759 1.00 5.11 H new ATOM 0 HE2 TYR A 10 -2.404 11.012 -2.580 1.00 23.21 H new ATOM 0 HH TYR A 10 -2.128 8.053 -2.178 1.00 2.14 H new ATOM 158 N CYS A 11 -1.609 9.037 -9.872 1.00 74.30 N ATOM 159 CA CYS A 11 -0.603 8.635 -10.849 1.00 31.14 C ATOM 160 C CYS A 11 -1.255 7.986 -12.065 1.00 62.50 C ATOM 161 O CYS A 11 -1.733 8.673 -12.968 1.00 1.14 O ATOM 162 CB CYS A 11 0.397 7.668 -10.213 1.00 74.42 C ATOM 163 SG CYS A 11 1.629 8.467 -9.159 1.00 63.12 S ATOM 0 H CYS A 11 -2.275 8.304 -9.627 1.00 74.30 H new ATOM 0 HA CYS A 11 -0.073 9.529 -11.178 1.00 31.14 H new ATOM 0 HB2 CYS A 11 -0.150 6.934 -9.622 1.00 74.42 H new ATOM 0 HB3 CYS A 11 0.911 7.121 -11.004 1.00 74.42 H new ATOM 0 HG CYS A 11 1.679 7.858 -8.011 1.00 63.12 H new ATOM 169 N PHE A 12 -1.269 6.657 -12.083 1.00 60.25 N ATOM 170 CA PHE A 12 -1.860 5.914 -13.191 1.00 25.14 C ATOM 171 C PHE A 12 -3.263 6.425 -13.501 1.00 34.20 C ATOM 172 O PHE A 12 -3.805 6.169 -14.577 1.00 42.13 O ATOM 173 CB PHE A 12 -1.909 4.420 -12.861 1.00 53.44 C ATOM 174 CG PHE A 12 -2.934 4.070 -11.821 1.00 21.24 C ATOM 175 CD1 PHE A 12 -3.064 4.834 -10.672 1.00 64.11 C ATOM 176 CD2 PHE A 12 -3.767 2.976 -11.991 1.00 21.34 C ATOM 177 CE1 PHE A 12 -4.006 4.514 -9.713 1.00 3.25 C ATOM 178 CE2 PHE A 12 -4.711 2.652 -11.035 1.00 31.52 C ATOM 179 CZ PHE A 12 -4.830 3.421 -9.894 1.00 22.12 C ATOM 0 H PHE A 12 -0.878 6.073 -11.344 1.00 60.25 H new ATOM 0 HA PHE A 12 -1.236 6.064 -14.072 1.00 25.14 H new ATOM 0 HB2 PHE A 12 -2.122 3.861 -13.772 1.00 53.44 H new ATOM 0 HB3 PHE A 12 -0.927 4.100 -12.514 1.00 53.44 H new ATOM 0 HD1 PHE A 12 -2.422 5.689 -10.524 1.00 64.11 H new ATOM 0 HD2 PHE A 12 -3.678 2.370 -12.880 1.00 21.34 H new ATOM 0 HE1 PHE A 12 -4.098 5.118 -8.823 1.00 3.25 H new ATOM 0 HE2 PHE A 12 -5.356 1.798 -11.180 1.00 31.52 H new ATOM 0 HZ PHE A 12 -5.566 3.168 -9.145 1.00 22.12 H new ATOM 189 N CYS A 13 -3.847 7.147 -12.551 1.00 61.10 N ATOM 190 CA CYS A 13 -5.189 7.693 -12.721 1.00 44.23 C ATOM 191 C CYS A 13 -5.136 9.197 -12.972 1.00 23.21 C ATOM 192 O CYS A 13 -6.110 9.795 -13.429 1.00 31.31 O ATOM 193 CB CYS A 13 -6.042 7.399 -11.487 1.00 1.55 C ATOM 194 SG CYS A 13 -6.690 5.713 -11.421 1.00 64.41 S ATOM 0 H CYS A 13 -3.412 7.368 -11.655 1.00 61.10 H new ATOM 0 HA CYS A 13 -5.642 7.214 -13.589 1.00 44.23 H new ATOM 0 HB2 CYS A 13 -5.445 7.582 -10.594 1.00 1.55 H new ATOM 0 HB3 CYS A 13 -6.877 8.099 -11.461 1.00 1.55 H new ATOM 0 HG CYS A 13 -5.888 4.967 -10.721 1.00 64.41 H new ATOM 200 N ASP A 14 -3.993 9.802 -12.668 1.00 62.13 N ATOM 201 CA ASP A 14 -3.813 11.236 -12.860 1.00 4.20 C ATOM 202 C ASP A 14 -2.605 11.518 -13.749 1.00 12.33 C ATOM 203 O ASP A 14 -2.707 12.239 -14.741 1.00 33.10 O ATOM 204 CB ASP A 14 -3.642 11.935 -11.510 1.00 55.33 C ATOM 205 CG ASP A 14 -4.873 12.723 -11.107 1.00 53.43 C ATOM 206 OD1 ASP A 14 -5.503 13.335 -11.995 1.00 55.43 O ATOM 207 OD2 ASP A 14 -5.207 12.728 -9.904 1.00 61.41 O ATOM 0 H ASP A 14 -3.177 9.322 -12.288 1.00 62.13 H new ATOM 0 HA ASP A 14 -4.703 11.626 -13.353 1.00 4.20 H new ATOM 0 HB2 ASP A 14 -3.423 11.191 -10.744 1.00 55.33 H new ATOM 0 HB3 ASP A 14 -2.784 12.606 -11.557 1.00 55.33 H new ATOM 212 N ALA A 15 -1.462 10.946 -13.385 1.00 13.15 N ATOM 213 CA ALA A 15 -0.236 11.135 -14.149 1.00 43.10 C ATOM 214 C ALA A 15 -0.510 11.086 -15.648 1.00 72.42 C ATOM 215 O ALA A 15 -0.059 11.949 -16.399 1.00 40.54 O ATOM 216 CB ALA A 15 0.794 10.083 -13.764 1.00 13.01 C ATOM 0 H ALA A 15 -1.360 10.348 -12.565 1.00 13.15 H new ATOM 0 HA ALA A 15 0.162 12.121 -13.911 1.00 43.10 H new ATOM 0 HB1 ALA A 15 1.705 10.237 -14.343 1.00 13.01 H new ATOM 0 HB2 ALA A 15 1.021 10.168 -12.701 1.00 13.01 H new ATOM 0 HB3 ALA A 15 0.395 9.090 -13.972 1.00 13.01 H new ATOM 222 N GLU A 16 -1.252 10.069 -16.076 1.00 62.32 N ATOM 223 CA GLU A 16 -1.584 9.907 -17.487 1.00 12.02 C ATOM 224 C GLU A 16 -2.912 10.583 -17.814 1.00 14.42 C ATOM 225 O GLU A 16 -3.175 10.936 -18.963 1.00 30.13 O ATOM 226 CB GLU A 16 -1.652 8.422 -17.851 1.00 12.43 C ATOM 227 CG GLU A 16 -1.304 8.135 -19.301 1.00 61.35 C ATOM 228 CD GLU A 16 -1.456 6.669 -19.658 1.00 75.14 C ATOM 229 OE1 GLU A 16 -2.166 5.950 -18.924 1.00 64.44 O ATOM 230 OE2 GLU A 16 -0.866 6.242 -20.673 1.00 33.52 O ATOM 0 H GLU A 16 -1.634 9.346 -15.467 1.00 62.32 H new ATOM 0 HA GLU A 16 -0.799 10.382 -18.075 1.00 12.02 H new ATOM 0 HB2 GLU A 16 -0.971 7.867 -17.206 1.00 12.43 H new ATOM 0 HB3 GLU A 16 -2.657 8.052 -17.647 1.00 12.43 H new ATOM 0 HG2 GLU A 16 -1.945 8.731 -19.950 1.00 61.35 H new ATOM 0 HG3 GLU A 16 -0.278 8.447 -19.493 1.00 61.35 H new