USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 GLY N :NH3+ 137:sc= 0.0222 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.869 2.474 -1.713 1.00 13.00 N ATOM 2 CA GLY A 1 -7.750 3.099 -2.393 1.00 45.03 C ATOM 3 C GLY A 1 -6.494 2.252 -2.342 1.00 11.31 C ATOM 4 O GLY A 1 -6.259 1.535 -1.369 1.00 34.45 O ATOM 0 H1 GLY A 1 -9.372 3.186 -1.145 1.00 13.00 H new ATOM 0 H2 GLY A 1 -9.520 2.069 -2.416 1.00 13.00 H new ATOM 0 H3 GLY A 1 -8.519 1.719 -1.090 1.00 13.00 H new ATOM 0 HA2 GLY A 1 -8.018 3.283 -3.433 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -7.549 4.069 -1.939 1.00 45.03 H new ATOM 8 N CYS A 2 -5.684 2.333 -3.392 1.00 33.31 N ATOM 9 CA CYS A 2 -4.445 1.567 -3.463 1.00 22.13 C ATOM 10 C CYS A 2 -3.306 2.425 -4.004 1.00 1.21 C ATOM 11 O CYS A 2 -3.403 2.989 -5.093 1.00 64.15 O ATOM 12 CB CYS A 2 -4.635 0.333 -4.350 1.00 35.41 C ATOM 13 SG CYS A 2 -6.169 -0.591 -4.019 1.00 14.41 S ATOM 0 H CYS A 2 -5.863 2.921 -4.206 1.00 33.31 H new ATOM 0 HA CYS A 2 -4.186 1.246 -2.454 1.00 22.13 H new ATOM 0 HB2 CYS A 2 -4.630 0.645 -5.394 1.00 35.41 H new ATOM 0 HB3 CYS A 2 -3.784 -0.335 -4.212 1.00 35.41 H new ATOM 18 N TRP A 3 -2.227 2.517 -3.235 1.00 42.34 N ATOM 19 CA TRP A 3 -1.067 3.306 -3.636 1.00 24.20 C ATOM 20 C TRP A 3 0.205 2.772 -2.989 1.00 43.22 C ATOM 21 O TRP A 3 0.178 2.167 -1.918 1.00 54.00 O ATOM 22 CB TRP A 3 -1.269 4.774 -3.260 1.00 71.44 C ATOM 23 CG TRP A 3 -1.386 4.998 -1.783 1.00 13.24 C ATOM 24 CD1 TRP A 3 -0.421 5.482 -0.947 1.00 42.14 C ATOM 25 CD2 TRP A 3 -2.535 4.744 -0.967 1.00 13.03 C ATOM 26 NE1 TRP A 3 -0.900 5.544 0.340 1.00 45.00 N ATOM 27 CE2 TRP A 3 -2.194 5.098 0.354 1.00 11.24 C ATOM 28 CE3 TRP A 3 -3.818 4.254 -1.222 1.00 60.10 C ATOM 29 CZ2 TRP A 3 -3.091 4.974 1.412 1.00 74.15 C ATOM 30 CZ3 TRP A 3 -4.706 4.132 -0.171 1.00 32.24 C ATOM 31 CH2 TRP A 3 -4.341 4.492 1.133 1.00 73.25 C ATOM 0 H TRP A 3 -2.131 2.055 -2.331 1.00 42.34 H new ATOM 0 HA TRP A 3 -0.961 3.227 -4.718 1.00 24.20 H new ATOM 0 HB2 TRP A 3 -0.433 5.358 -3.644 1.00 71.44 H new ATOM 0 HB3 TRP A 3 -2.169 5.146 -3.749 1.00 71.44 H new ATOM 0 HD1 TRP A 3 0.573 5.773 -1.252 1.00 42.14 H new ATOM 0 HE1 TRP A 3 -0.376 5.869 1.153 1.00 45.00 H new ATOM 0 HE3 TRP A 3 -4.111 3.975 -2.224 1.00 60.10 H new ATOM 0 HZ2 TRP A 3 -2.810 5.249 2.418 1.00 74.15 H new ATOM 0 HZ3 TRP A 3 -5.700 3.752 -0.358 1.00 32.24 H new ATOM 0 HH2 TRP A 3 -5.059 4.387 1.933 1.00 73.25 H new ATOM 42 N PRO A 4 1.349 3.000 -3.652 1.00 74.51 N ATOM 43 CA PRO A 4 2.654 2.550 -3.158 1.00 71.42 C ATOM 44 C PRO A 4 3.103 3.321 -1.921 1.00 21.22 C ATOM 45 O PRO A 4 2.696 4.464 -1.708 1.00 44.12 O ATOM 46 CB PRO A 4 3.594 2.830 -4.333 1.00 22.22 C ATOM 47 CG PRO A 4 2.936 3.932 -5.090 1.00 22.43 C ATOM 48 CD PRO A 4 1.456 3.715 -4.935 1.00 2.51 C ATOM 0 HA PRO A 4 2.635 1.505 -2.850 1.00 71.42 H new ATOM 0 HB2 PRO A 4 4.585 3.124 -3.986 1.00 22.22 H new ATOM 0 HB3 PRO A 4 3.724 1.945 -4.955 1.00 22.22 H new ATOM 0 HG2 PRO A 4 3.231 4.905 -4.698 1.00 22.43 H new ATOM 0 HG3 PRO A 4 3.226 3.911 -6.141 1.00 22.43 H new ATOM 0 HD2 PRO A 4 0.911 4.659 -4.916 1.00 2.51 H new ATOM 0 HD3 PRO A 4 1.048 3.128 -5.758 1.00 2.51 H new ATOM 56 N VAL A 5 3.944 2.690 -1.109 1.00 10.05 N ATOM 57 CA VAL A 5 4.449 3.318 0.106 1.00 50.41 C ATOM 58 C VAL A 5 5.936 3.035 0.293 1.00 32.45 C ATOM 59 O VAL A 5 6.451 1.996 -0.118 1.00 44.33 O ATOM 60 CB VAL A 5 3.684 2.828 1.350 1.00 40.52 C ATOM 61 CG1 VAL A 5 2.298 3.452 1.405 1.00 41.14 C ATOM 62 CG2 VAL A 5 3.596 1.309 1.357 1.00 75.20 C ATOM 0 H VAL A 5 4.290 1.744 -1.270 1.00 10.05 H new ATOM 0 HA VAL A 5 4.297 4.392 -0.005 1.00 50.41 H new ATOM 0 HB VAL A 5 4.232 3.141 2.239 1.00 40.52 H new ATOM 0 HG11 VAL A 5 1.773 3.094 2.290 1.00 41.14 H new ATOM 0 HG12 VAL A 5 2.389 4.537 1.451 1.00 41.14 H new ATOM 0 HG13 VAL A 5 1.738 3.173 0.513 1.00 41.14 H new ATOM 0 HG21 VAL A 5 3.052 0.980 2.243 1.00 75.20 H new ATOM 0 HG22 VAL A 5 3.072 0.971 0.463 1.00 75.20 H new ATOM 0 HG23 VAL A 5 4.601 0.886 1.370 1.00 75.20 H new ATOM 72 N PRO A 6 6.643 3.981 0.928 1.00 33.11 N ATOM 73 CA PRO A 6 8.081 3.857 1.185 1.00 32.44 C ATOM 74 C PRO A 6 8.392 2.787 2.226 1.00 42.52 C ATOM 75 O PRO A 6 9.128 3.033 3.182 1.00 40.11 O ATOM 76 CB PRO A 6 8.468 5.242 1.710 1.00 31.22 C ATOM 77 CG PRO A 6 7.211 5.794 2.287 1.00 10.54 C ATOM 78 CD PRO A 6 6.092 5.246 1.445 1.00 52.30 C ATOM 0 HA PRO A 6 8.631 3.555 0.293 1.00 32.44 H new ATOM 0 HB2 PRO A 6 9.253 5.175 2.463 1.00 31.22 H new ATOM 0 HB3 PRO A 6 8.848 5.877 0.909 1.00 31.22 H new ATOM 0 HG2 PRO A 6 7.097 5.496 3.329 1.00 10.54 H new ATOM 0 HG3 PRO A 6 7.218 6.884 2.266 1.00 10.54 H new ATOM 0 HD2 PRO A 6 5.190 5.081 2.034 1.00 52.30 H new ATOM 0 HD3 PRO A 6 5.825 5.928 0.638 1.00 52.30 H new ATOM 86 N TYR A 7 7.829 1.599 2.033 1.00 54.44 N ATOM 87 CA TYR A 7 8.047 0.492 2.957 1.00 22.15 C ATOM 88 C TYR A 7 7.157 -0.695 2.602 1.00 14.43 C ATOM 89 O TYR A 7 6.072 -0.545 2.040 1.00 53.33 O ATOM 90 CB TYR A 7 7.774 0.938 4.394 1.00 1.01 C ATOM 91 CG TYR A 7 6.541 1.802 4.535 1.00 54.13 C ATOM 92 CD1 TYR A 7 5.269 1.253 4.450 1.00 25.50 C ATOM 93 CD2 TYR A 7 6.651 3.170 4.757 1.00 73.21 C ATOM 94 CE1 TYR A 7 4.140 2.039 4.578 1.00 65.55 C ATOM 95 CE2 TYR A 7 5.528 3.965 4.888 1.00 24.43 C ATOM 96 CZ TYR A 7 4.275 3.395 4.797 1.00 1.31 C ATOM 97 OH TYR A 7 3.154 4.181 4.926 1.00 52.14 O ATOM 0 H TYR A 7 7.219 1.378 1.246 1.00 54.44 H new ATOM 0 HA TYR A 7 9.088 0.181 2.873 1.00 22.15 H new ATOM 0 HB2 TYR A 7 7.664 0.056 5.025 1.00 1.01 H new ATOM 0 HB3 TYR A 7 8.638 1.489 4.765 1.00 1.01 H new ATOM 0 HD1 TYR A 7 5.160 0.192 4.281 1.00 25.50 H new ATOM 0 HD2 TYR A 7 7.631 3.619 4.828 1.00 73.21 H new ATOM 0 HE1 TYR A 7 3.158 1.595 4.507 1.00 65.55 H new ATOM 0 HE2 TYR A 7 5.631 5.026 5.061 1.00 24.43 H new ATOM 0 HH TYR A 7 3.422 5.111 5.077 1.00 52.14 H new ATOM 107 N PRO A 8 7.625 -1.906 2.940 1.00 45.02 N ATOM 108 CA PRO A 8 6.888 -3.144 2.668 1.00 15.04 C ATOM 109 C PRO A 8 5.640 -3.277 3.536 1.00 45.14 C ATOM 110 O PRO A 8 5.677 -3.088 4.752 1.00 22.15 O ATOM 111 CB PRO A 8 7.898 -4.241 3.013 1.00 53.02 C ATOM 112 CG PRO A 8 8.821 -3.611 3.998 1.00 60.32 C ATOM 113 CD PRO A 8 8.910 -2.160 3.612 1.00 52.14 C ATOM 0 HA PRO A 8 6.526 -3.186 1.641 1.00 15.04 H new ATOM 0 HB2 PRO A 8 7.404 -5.115 3.437 1.00 53.02 H new ATOM 0 HB3 PRO A 8 8.435 -4.577 2.126 1.00 53.02 H new ATOM 0 HG2 PRO A 8 8.442 -3.722 5.014 1.00 60.32 H new ATOM 0 HG3 PRO A 8 9.803 -4.083 3.970 1.00 60.32 H new ATOM 0 HD2 PRO A 8 9.041 -1.520 4.484 1.00 52.14 H new ATOM 0 HD3 PRO A 8 9.754 -1.972 2.949 1.00 52.14 H new ATOM 121 N PRO A 9 4.508 -3.610 2.898 1.00 45.23 N ATOM 122 CA PRO A 9 4.452 -3.836 1.450 1.00 60.13 C ATOM 123 C PRO A 9 4.639 -2.548 0.654 1.00 34.25 C ATOM 124 O PRO A 9 4.020 -1.527 0.956 1.00 44.31 O ATOM 125 CB PRO A 9 3.047 -4.401 1.233 1.00 71.20 C ATOM 126 CG PRO A 9 2.248 -3.876 2.376 1.00 21.14 C ATOM 127 CD PRO A 9 3.195 -3.791 3.540 1.00 51.24 C ATOM 0 HA PRO A 9 5.249 -4.497 1.110 1.00 60.13 H new ATOM 0 HB2 PRO A 9 2.633 -4.077 0.278 1.00 71.20 H new ATOM 0 HB3 PRO A 9 3.056 -5.491 1.223 1.00 71.20 H new ATOM 0 HG2 PRO A 9 1.829 -2.897 2.142 1.00 21.14 H new ATOM 0 HG3 PRO A 9 1.410 -4.536 2.602 1.00 21.14 H new ATOM 0 HD2 PRO A 9 2.950 -2.956 4.197 1.00 51.24 H new ATOM 0 HD3 PRO A 9 3.166 -4.695 4.148 1.00 51.24 H new ATOM 135 N PHE A 10 5.492 -2.604 -0.362 1.00 52.42 N ATOM 136 CA PHE A 10 5.759 -1.442 -1.201 1.00 61.32 C ATOM 137 C PHE A 10 4.481 -0.954 -1.877 1.00 63.32 C ATOM 138 O PHE A 10 4.405 0.185 -2.338 1.00 21.22 O ATOM 139 CB PHE A 10 6.812 -1.780 -2.258 1.00 24.34 C ATOM 140 CG PHE A 10 8.181 -2.015 -1.688 1.00 13.25 C ATOM 141 CD1 PHE A 10 8.720 -1.136 -0.763 1.00 72.04 C ATOM 142 CD2 PHE A 10 8.928 -3.116 -2.076 1.00 75.33 C ATOM 143 CE1 PHE A 10 9.979 -1.349 -0.235 1.00 44.54 C ATOM 144 CE2 PHE A 10 10.188 -3.334 -1.552 1.00 11.43 C ATOM 145 CZ PHE A 10 10.715 -2.450 -0.631 1.00 60.03 C ATOM 0 H PHE A 10 6.011 -3.442 -0.625 1.00 52.42 H new ATOM 0 HA PHE A 10 6.139 -0.644 -0.563 1.00 61.32 H new ATOM 0 HB2 PHE A 10 6.496 -2.670 -2.802 1.00 24.34 H new ATOM 0 HB3 PHE A 10 6.863 -0.966 -2.981 1.00 24.34 H new ATOM 0 HD1 PHE A 10 8.149 -0.274 -0.451 1.00 72.04 H new ATOM 0 HD2 PHE A 10 8.521 -3.811 -2.796 1.00 75.33 H new ATOM 0 HE1 PHE A 10 10.387 -0.656 0.486 1.00 44.54 H new ATOM 0 HE2 PHE A 10 10.760 -4.195 -1.863 1.00 11.43 H new ATOM 0 HZ PHE A 10 11.700 -2.619 -0.221 1.00 60.03 H new ATOM 155 N PHE A 11 3.478 -1.824 -1.932 1.00 1.45 N ATOM 156 CA PHE A 11 2.203 -1.485 -2.553 1.00 44.02 C ATOM 157 C PHE A 11 1.059 -1.612 -1.551 1.00 4.33 C ATOM 158 O PHE A 11 0.862 -2.668 -0.950 1.00 44.30 O ATOM 159 CB PHE A 11 1.943 -2.388 -3.761 1.00 13.41 C ATOM 160 CG PHE A 11 2.286 -3.830 -3.516 1.00 72.03 C ATOM 161 CD1 PHE A 11 3.560 -4.306 -3.782 1.00 12.52 C ATOM 162 CD2 PHE A 11 1.336 -4.707 -3.021 1.00 13.23 C ATOM 163 CE1 PHE A 11 3.880 -5.632 -3.558 1.00 54.41 C ATOM 164 CE2 PHE A 11 1.650 -6.034 -2.794 1.00 51.12 C ATOM 165 CZ PHE A 11 2.923 -6.498 -3.064 1.00 72.21 C ATOM 0 H PHE A 11 3.524 -2.770 -1.554 1.00 1.45 H new ATOM 0 HA PHE A 11 2.255 -0.449 -2.888 1.00 44.02 H new ATOM 0 HB2 PHE A 11 0.892 -2.315 -4.040 1.00 13.41 H new ATOM 0 HB3 PHE A 11 2.523 -2.024 -4.609 1.00 13.41 H new ATOM 0 HD1 PHE A 11 4.311 -3.633 -4.169 1.00 12.52 H new ATOM 0 HD2 PHE A 11 0.339 -4.351 -2.810 1.00 13.23 H new ATOM 0 HE1 PHE A 11 4.877 -5.991 -3.769 1.00 54.41 H new ATOM 0 HE2 PHE A 11 0.900 -6.708 -2.406 1.00 51.12 H new ATOM 0 HZ PHE A 11 3.170 -7.535 -2.889 1.00 72.21 H new ATOM 175 N ASP A 12 0.309 -0.530 -1.377 1.00 44.40 N ATOM 176 CA ASP A 12 -0.815 -0.520 -0.449 1.00 24.14 C ATOM 177 C ASP A 12 -2.140 -0.609 -1.201 1.00 13.22 C ATOM 178 O ASP A 12 -2.276 -0.083 -2.306 1.00 13.01 O ATOM 179 CB ASP A 12 -0.785 0.746 0.408 1.00 2.12 C ATOM 180 CG ASP A 12 -1.390 0.530 1.781 1.00 54.51 C ATOM 181 OD1 ASP A 12 -1.976 -0.550 2.008 1.00 63.42 O ATOM 182 OD2 ASP A 12 -1.276 1.439 2.630 1.00 62.33 O ATOM 0 H ASP A 12 0.459 0.352 -1.867 1.00 44.40 H new ATOM 0 HA ASP A 12 -0.727 -1.391 0.201 1.00 24.14 H new ATOM 0 HB2 ASP A 12 0.246 1.083 0.517 1.00 2.12 H new ATOM 0 HB3 ASP A 12 -1.328 1.541 -0.104 1.00 2.12 H new ATOM 187 N CYS A 13 -3.113 -1.280 -0.594 1.00 34.54 N ATOM 188 CA CYS A 13 -4.428 -1.441 -1.205 1.00 24.30 C ATOM 189 C CYS A 13 -5.468 -1.839 -0.162 1.00 75.43 C ATOM 190 O CYS A 13 -5.315 -2.843 0.532 1.00 53.44 O ATOM 191 CB CYS A 13 -4.373 -2.494 -2.314 1.00 35.11 C ATOM 192 SG CYS A 13 -5.783 -2.435 -3.465 1.00 4.13 S ATOM 0 H CYS A 13 -3.016 -1.721 0.321 1.00 34.54 H new ATOM 0 HA CYS A 13 -4.720 -0.483 -1.636 1.00 24.30 H new ATOM 0 HB2 CYS A 13 -3.450 -2.363 -2.879 1.00 35.11 H new ATOM 0 HB3 CYS A 13 -4.330 -3.484 -1.859 1.00 35.11 H new ATOM 197 N LYS A 14 -6.527 -1.043 -0.057 1.00 34.14 N ATOM 198 CA LYS A 14 -7.595 -1.311 0.900 1.00 43.31 C ATOM 199 C LYS A 14 -8.941 -1.426 0.193 1.00 20.21 C ATOM 200 O LYS A 14 -9.795 -0.544 0.286 1.00 31.12 O ATOM 201 CB LYS A 14 -7.652 -0.204 1.954 1.00 34.31 C ATOM 202 CG LYS A 14 -8.399 -0.604 3.215 1.00 74.44 C ATOM 203 CD LYS A 14 -8.807 0.613 4.030 1.00 3.03 C ATOM 204 CE LYS A 14 -7.596 1.332 4.604 1.00 65.31 C ATOM 205 NZ LYS A 14 -7.496 1.161 6.079 1.00 31.42 N ATOM 0 H LYS A 14 -6.669 -0.206 -0.623 1.00 34.14 H new ATOM 0 HA LYS A 14 -7.381 -2.260 1.391 1.00 43.31 H new ATOM 0 HB2 LYS A 14 -6.635 0.086 2.220 1.00 34.31 H new ATOM 0 HB3 LYS A 14 -8.131 0.674 1.521 1.00 34.31 H new ATOM 0 HG2 LYS A 14 -9.286 -1.178 2.947 1.00 74.44 H new ATOM 0 HG3 LYS A 14 -7.769 -1.255 3.821 1.00 74.44 H new ATOM 0 HD2 LYS A 14 -9.375 1.299 3.402 1.00 3.03 H new ATOM 0 HD3 LYS A 14 -9.466 0.304 4.841 1.00 3.03 H new ATOM 0 HE2 LYS A 14 -6.690 0.951 4.132 1.00 65.31 H new ATOM 0 HE3 LYS A 14 -7.657 2.394 4.365 1.00 65.31 H new ATOM 0 HZ1 LYS A 14 -6.658 1.666 6.431 1.00 31.42 H new ATOM 0 HZ2 LYS A 14 -8.349 1.548 6.532 1.00 31.42 H new ATOM 0 HZ3 LYS A 14 -7.412 0.150 6.306 1.00 31.42 H new ATOM 219 N PRO A 15 -9.139 -2.538 -0.529 1.00 0.24 N ATOM 220 CA PRO A 15 -10.382 -2.795 -1.263 1.00 3.45 C ATOM 221 C PRO A 15 -11.558 -3.073 -0.333 1.00 73.31 C ATOM 222 O PRO A 15 -11.371 -3.455 0.822 1.00 24.05 O ATOM 223 CB PRO A 15 -10.052 -4.038 -2.094 1.00 11.02 C ATOM 224 CG PRO A 15 -8.967 -4.723 -1.337 1.00 2.43 C ATOM 225 CD PRO A 15 -8.165 -3.631 -0.685 1.00 11.25 C ATOM 0 HA PRO A 15 -10.689 -1.935 -1.859 1.00 3.45 H new ATOM 0 HB2 PRO A 15 -10.924 -4.682 -2.206 1.00 11.02 H new ATOM 0 HB3 PRO A 15 -9.724 -3.768 -3.098 1.00 11.02 H new ATOM 0 HG2 PRO A 15 -9.380 -5.402 -0.591 1.00 2.43 H new ATOM 0 HG3 PRO A 15 -8.344 -5.321 -2.002 1.00 2.43 H new ATOM 0 HD2 PRO A 15 -7.761 -3.949 0.276 1.00 11.25 H new ATOM 0 HD3 PRO A 15 -7.319 -3.330 -1.303 1.00 11.25 H new ATOM 233 N ASN A 16 -12.769 -2.878 -0.844 1.00 71.12 N ATOM 234 CA ASN A 16 -13.976 -3.108 -0.058 1.00 61.31 C ATOM 235 C ASN A 16 -14.466 -4.544 -0.218 1.00 42.55 C ATOM 236 O ASN A 16 -15.323 -4.828 -1.054 1.00 0.22 O ATOM 237 CB ASN A 16 -15.077 -2.132 -0.479 1.00 31.15 C ATOM 238 CG ASN A 16 -16.287 -2.198 0.434 1.00 63.41 C ATOM 239 OD1 ASN A 16 -16.279 -1.645 1.533 1.00 32.11 O ATOM 240 ND2 ASN A 16 -17.335 -2.875 -0.022 1.00 73.25 N ATOM 0 H ASN A 16 -12.941 -2.561 -1.798 1.00 71.12 H new ATOM 0 HA ASN A 16 -13.733 -2.942 0.991 1.00 61.31 H new ATOM 0 HB2 ASN A 16 -14.679 -1.117 -0.478 1.00 31.15 H new ATOM 0 HB3 ASN A 16 -15.384 -2.353 -1.501 1.00 31.15 H new ATOM 0 HD21 ASN A 16 -18.179 -2.952 0.546 1.00 73.25 H new ATOM 0 HD22 ASN A 16 -17.296 -3.317 -0.940 1.00 73.25 H new TER 247 ASN A 16