USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot -38:sc= 1.05 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.0173 USER MOD Single : A 11 THR OG1 : rot -63:sc= 0.763 USER MOD Single : A 12 ASN : amide:sc= -0.621 K(o=-0.62,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.845 3.065 0.198 1.00 0.00 N ATOM 21 CA CYS A 3 -2.093 2.860 1.485 1.00 0.00 C ATOM 22 C CYS A 3 -3.003 2.679 2.714 1.00 0.00 C ATOM 23 O CYS A 3 -2.624 2.027 3.668 1.00 0.00 O ATOM 24 CB CYS A 3 -1.192 4.085 1.663 1.00 0.00 C ATOM 25 SG CYS A 3 -0.248 4.364 3.183 1.00 0.00 S ATOM 0 HA CYS A 3 -1.524 1.933 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.473 4.069 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.821 4.963 1.517 1.00 0.00 H new ATOM 30 N SER A 4 -4.175 3.259 2.646 1.00 0.00 N ATOM 31 CA SER A 4 -5.159 3.168 3.771 1.00 0.00 C ATOM 32 C SER A 4 -6.085 1.942 3.610 1.00 0.00 C ATOM 33 O SER A 4 -7.137 1.875 4.218 1.00 0.00 O ATOM 34 CB SER A 4 -5.960 4.495 3.776 1.00 0.00 C ATOM 35 OG SER A 4 -6.843 4.411 4.886 1.00 0.00 O ATOM 0 H SER A 4 -4.498 3.801 1.845 1.00 0.00 H new ATOM 0 HA SER A 4 -4.646 3.030 4.723 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.294 5.353 3.870 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.513 4.621 2.845 1.00 0.00 H new ATOM 0 HG SER A 4 -7.179 3.494 4.968 1.00 0.00 H new ATOM 41 N TYR A 5 -5.661 1.005 2.797 1.00 0.00 N ATOM 42 CA TYR A 5 -6.471 -0.233 2.556 1.00 0.00 C ATOM 43 C TYR A 5 -5.565 -1.440 2.894 1.00 0.00 C ATOM 44 O TYR A 5 -4.540 -1.594 2.260 1.00 0.00 O ATOM 45 CB TYR A 5 -6.889 -0.255 1.076 1.00 0.00 C ATOM 46 CG TYR A 5 -7.917 -1.364 0.775 1.00 0.00 C ATOM 47 CD1 TYR A 5 -9.069 -1.486 1.532 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.711 -2.254 -0.262 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.993 -2.471 1.258 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.637 -3.239 -0.535 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.783 -3.355 0.222 1.00 0.00 C ATOM 52 OH TYR A 5 -10.707 -4.343 -0.053 1.00 0.00 O ATOM 0 H TYR A 5 -4.780 1.045 2.285 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.371 -0.266 3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.312 0.713 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.006 -0.402 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.246 -0.801 2.348 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.817 -2.178 -0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.887 -2.551 1.859 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.462 -3.926 -1.350 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.400 -4.875 -0.816 1.00 0.00 H new ATOM 62 N PRO A 6 -5.942 -2.257 3.857 1.00 0.00 N ATOM 63 CA PRO A 6 -5.039 -3.300 4.433 1.00 0.00 C ATOM 64 C PRO A 6 -4.271 -4.170 3.409 1.00 0.00 C ATOM 65 O PRO A 6 -3.071 -4.291 3.553 1.00 0.00 O ATOM 66 CB PRO A 6 -5.927 -4.162 5.346 1.00 0.00 C ATOM 67 CG PRO A 6 -7.303 -3.485 5.426 1.00 0.00 C ATOM 68 CD PRO A 6 -7.293 -2.262 4.498 1.00 0.00 C ATOM 0 HA PRO A 6 -4.232 -2.799 4.967 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.020 -5.172 4.948 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.485 -4.250 6.338 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.087 -4.181 5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.518 -3.182 6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.082 -2.331 3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.465 -1.343 5.058 1.00 0.00 H new ATOM 76 N PRO A 7 -4.926 -4.748 2.419 1.00 0.00 N ATOM 77 CA PRO A 7 -4.232 -5.626 1.428 1.00 0.00 C ATOM 78 C PRO A 7 -3.208 -4.813 0.627 1.00 0.00 C ATOM 79 O PRO A 7 -2.151 -5.318 0.300 1.00 0.00 O ATOM 80 CB PRO A 7 -5.327 -6.212 0.560 1.00 0.00 C ATOM 81 CG PRO A 7 -6.566 -5.362 0.788 1.00 0.00 C ATOM 82 CD PRO A 7 -6.388 -4.631 2.129 1.00 0.00 C ATOM 0 HA PRO A 7 -3.663 -6.426 1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.037 -6.199 -0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.517 -7.252 0.826 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.694 -4.646 -0.024 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.460 -5.986 0.807 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.698 -3.588 2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.988 -5.089 2.915 1.00 0.00 H new ATOM 90 N CYS A 8 -3.540 -3.580 0.328 1.00 0.00 N ATOM 91 CA CYS A 8 -2.578 -2.734 -0.444 1.00 0.00 C ATOM 92 C CYS A 8 -1.402 -2.365 0.460 1.00 0.00 C ATOM 93 O CYS A 8 -0.264 -2.328 0.034 1.00 0.00 O ATOM 94 CB CYS A 8 -3.242 -1.444 -0.922 1.00 0.00 C ATOM 95 SG CYS A 8 -4.506 -1.523 -2.214 1.00 0.00 S ATOM 0 H CYS A 8 -4.420 -3.129 0.580 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.241 -3.302 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.693 -0.966 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.452 -0.781 -1.277 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.940 -0.325 -2.470 1.00 0.00 H new ATOM 100 N PHE A 9 -1.725 -2.107 1.699 1.00 0.00 N ATOM 101 CA PHE A 9 -0.680 -1.734 2.687 1.00 0.00 C ATOM 102 C PHE A 9 0.175 -2.979 2.992 1.00 0.00 C ATOM 103 O PHE A 9 1.301 -2.860 3.429 1.00 0.00 O ATOM 104 CB PHE A 9 -1.379 -1.220 3.954 1.00 0.00 C ATOM 105 CG PHE A 9 -0.313 -0.707 4.932 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.266 0.531 4.728 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.087 -1.464 6.018 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.227 0.999 5.593 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.052 -0.991 6.884 1.00 0.00 C ATOM 110 CZ PHE A 9 1.622 0.245 6.668 1.00 0.00 C ATOM 0 H PHE A 9 -2.675 -2.140 2.068 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.028 -0.951 2.300 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.077 -0.421 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.961 -2.018 4.414 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.038 1.134 3.885 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.359 -2.432 6.190 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.674 1.968 5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.360 -1.588 7.729 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.377 0.619 7.343 1.00 0.00 H new ATOM 120 N ALA A 10 -0.389 -4.138 2.749 1.00 0.00 N ATOM 121 CA ALA A 10 0.352 -5.411 3.007 1.00 0.00 C ATOM 122 C ALA A 10 1.525 -5.532 2.023 1.00 0.00 C ATOM 123 O ALA A 10 2.512 -6.172 2.329 1.00 0.00 O ATOM 124 CB ALA A 10 -0.601 -6.600 2.830 1.00 0.00 C ATOM 0 H ALA A 10 -1.333 -4.256 2.382 1.00 0.00 H new ATOM 0 HA ALA A 10 0.739 -5.408 4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.063 -7.529 3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.428 -6.511 3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.990 -6.606 1.812 1.00 0.00 H new ATOM 130 N THR A 11 1.382 -4.909 0.875 1.00 0.00 N ATOM 131 CA THR A 11 2.472 -4.964 -0.151 1.00 0.00 C ATOM 132 C THR A 11 3.433 -3.791 0.096 1.00 0.00 C ATOM 133 O THR A 11 4.541 -3.782 -0.407 1.00 0.00 O ATOM 134 CB THR A 11 1.864 -4.862 -1.579 1.00 0.00 C ATOM 135 OG1 THR A 11 1.177 -3.621 -1.651 1.00 0.00 O ATOM 136 CG2 THR A 11 0.765 -5.918 -1.797 1.00 0.00 C ATOM 0 H THR A 11 0.561 -4.367 0.606 1.00 0.00 H new ATOM 0 HA THR A 11 3.010 -5.909 -0.072 1.00 0.00 H new ATOM 0 HB THR A 11 2.669 -4.984 -2.304 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.444 -3.615 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.361 -5.820 -2.804 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.188 -6.915 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.033 -5.768 -1.070 1.00 0.00 H new ATOM 144 N ASN A 12 2.968 -2.837 0.868 1.00 0.00 N ATOM 145 CA ASN A 12 3.781 -1.634 1.208 1.00 0.00 C ATOM 146 C ASN A 12 3.526 -1.311 2.699 1.00 0.00 C ATOM 147 O ASN A 12 2.892 -0.324 3.024 1.00 0.00 O ATOM 148 CB ASN A 12 3.330 -0.484 0.286 1.00 0.00 C ATOM 149 CG ASN A 12 4.128 0.810 0.558 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.949 0.899 1.452 1.00 0.00 O ATOM 151 ND2 ASN A 12 3.908 1.846 -0.203 1.00 0.00 N ATOM 0 H ASN A 12 2.037 -2.846 1.284 1.00 0.00 H new ATOM 0 HA ASN A 12 4.849 -1.792 1.061 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.459 -0.780 -0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.267 -0.294 0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.421 2.713 -0.044 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.223 1.789 -0.957 1.00 0.00 H new ATOM 158 N PRO A 13 4.024 -2.159 3.576 1.00 0.00 N ATOM 159 CA PRO A 13 3.887 -1.959 5.048 1.00 0.00 C ATOM 160 C PRO A 13 4.738 -0.765 5.512 1.00 0.00 C ATOM 161 O PRO A 13 4.630 -0.321 6.640 1.00 0.00 O ATOM 162 CB PRO A 13 4.329 -3.273 5.689 1.00 0.00 C ATOM 163 CG PRO A 13 4.984 -4.121 4.587 1.00 0.00 C ATOM 164 CD PRO A 13 4.778 -3.406 3.242 1.00 0.00 C ATOM 0 HA PRO A 13 2.864 -1.720 5.338 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.033 -3.087 6.500 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.476 -3.796 6.121 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.047 -4.251 4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.541 -5.116 4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.732 -3.175 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.219 -4.030 2.545 1.00 0.00 H new ATOM 172 N ASP A 14 5.559 -0.291 4.611 1.00 0.00 N ATOM 173 CA ASP A 14 6.457 0.864 4.896 1.00 0.00 C ATOM 174 C ASP A 14 5.730 2.202 4.647 1.00 0.00 C ATOM 175 O ASP A 14 6.338 3.249 4.766 1.00 0.00 O ATOM 176 CB ASP A 14 7.694 0.709 3.982 1.00 0.00 C ATOM 177 CG ASP A 14 8.714 1.837 4.233 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.348 1.776 5.274 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.801 2.696 3.370 1.00 0.00 O ATOM 0 H ASP A 14 5.645 -0.667 3.667 1.00 0.00 H new ATOM 0 HA ASP A 14 6.760 0.873 5.943 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.164 -0.258 4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.382 0.722 2.938 1.00 0.00 H new ATOM 184 N CYS A 15 4.458 2.148 4.318 1.00 0.00 N ATOM 185 CA CYS A 15 3.711 3.422 4.064 1.00 0.00 C ATOM 186 C CYS A 15 3.103 3.951 5.378 1.00 0.00 C ATOM 187 O CYS A 15 2.073 4.595 5.405 1.00 0.00 O ATOM 188 CB CYS A 15 2.592 3.166 3.013 1.00 0.00 C ATOM 189 SG CYS A 15 1.657 4.654 2.577 1.00 0.00 S ATOM 0 H CYS A 15 3.914 1.291 4.216 1.00 0.00 H new ATOM 0 HA CYS A 15 4.399 4.173 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.040 2.751 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.904 2.415 3.402 1.00 0.00 H new