USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.165 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 77:sc= 0.277 USER MOD Single : A 12 ASN : amide:sc= -0.0613 K(o=-0.061,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.808 6.314 4.652 1.00 0.00 N ATOM 2 CA GLY A 1 -5.577 4.843 4.664 1.00 0.00 C ATOM 3 C GLY A 1 -5.478 4.327 3.227 1.00 0.00 C ATOM 4 O GLY A 1 -6.361 3.636 2.756 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.875 6.663 5.629 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.017 6.786 4.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.694 6.522 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.661 4.613 5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.392 4.341 5.186 1.00 0.00 H new ATOM 10 N CYS A 2 -4.395 4.690 2.581 1.00 0.00 N ATOM 11 CA CYS A 2 -4.131 4.280 1.168 1.00 0.00 C ATOM 12 C CYS A 2 -4.333 2.764 1.000 1.00 0.00 C ATOM 13 O CYS A 2 -5.212 2.334 0.276 1.00 0.00 O ATOM 14 CB CYS A 2 -2.688 4.679 0.818 1.00 0.00 C ATOM 15 SG CYS A 2 -2.114 4.401 -0.876 1.00 0.00 S ATOM 0 H CYS A 2 -3.663 5.271 2.989 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.828 4.779 0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.572 5.740 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.020 4.139 1.489 1.00 0.00 H new ATOM 20 N CYS A 3 -3.506 2.008 1.680 1.00 0.00 N ATOM 21 CA CYS A 3 -3.589 0.519 1.617 1.00 0.00 C ATOM 22 C CYS A 3 -4.639 0.072 2.650 1.00 0.00 C ATOM 23 O CYS A 3 -4.338 -0.178 3.801 1.00 0.00 O ATOM 24 CB CYS A 3 -2.192 -0.051 1.930 1.00 0.00 C ATOM 25 SG CYS A 3 -2.051 -1.853 1.979 1.00 0.00 S ATOM 0 H CYS A 3 -2.767 2.367 2.284 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.889 0.157 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.494 0.326 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.870 0.343 2.894 1.00 0.00 H new ATOM 30 N SER A 4 -5.856 -0.006 2.171 1.00 0.00 N ATOM 31 CA SER A 4 -7.031 -0.412 2.990 1.00 0.00 C ATOM 32 C SER A 4 -6.846 -1.756 3.695 1.00 0.00 C ATOM 33 O SER A 4 -7.219 -1.932 4.839 1.00 0.00 O ATOM 34 CB SER A 4 -8.253 -0.476 2.061 1.00 0.00 C ATOM 35 OG SER A 4 -7.922 -1.442 1.071 1.00 0.00 O ATOM 0 H SER A 4 -6.088 0.206 1.201 1.00 0.00 H new ATOM 0 HA SER A 4 -7.162 0.327 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.149 -0.766 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.456 0.496 1.610 1.00 0.00 H new ATOM 0 HG SER A 4 -8.667 -1.534 0.441 1.00 0.00 H new ATOM 41 N TYR A 5 -6.262 -2.656 2.955 1.00 0.00 N ATOM 42 CA TYR A 5 -5.993 -4.032 3.453 1.00 0.00 C ATOM 43 C TYR A 5 -4.953 -3.985 4.592 1.00 0.00 C ATOM 44 O TYR A 5 -3.953 -3.316 4.435 1.00 0.00 O ATOM 45 CB TYR A 5 -5.487 -4.842 2.260 1.00 0.00 C ATOM 46 CG TYR A 5 -6.537 -4.759 1.136 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.753 -5.405 1.253 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.278 -4.029 -0.009 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.691 -5.323 0.246 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.217 -3.947 -1.015 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.429 -4.592 -0.895 1.00 0.00 C ATOM 52 OH TYR A 5 -9.369 -4.509 -1.902 1.00 0.00 O ATOM 0 H TYR A 5 -5.951 -2.489 1.998 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.890 -4.495 3.864 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.530 -4.451 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.322 -5.880 2.549 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.971 -5.979 2.141 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.332 -3.519 -0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.637 -5.834 0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.001 -3.373 -1.904 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.020 -3.954 -2.630 1.00 0.00 H new ATOM 62 N PRO A 6 -5.188 -4.668 5.695 1.00 0.00 N ATOM 63 CA PRO A 6 -4.235 -4.674 6.848 1.00 0.00 C ATOM 64 C PRO A 6 -2.778 -5.046 6.471 1.00 0.00 C ATOM 65 O PRO A 6 -1.881 -4.309 6.835 1.00 0.00 O ATOM 66 CB PRO A 6 -4.832 -5.650 7.876 1.00 0.00 C ATOM 67 CG PRO A 6 -6.200 -6.110 7.342 1.00 0.00 C ATOM 68 CD PRO A 6 -6.403 -5.502 5.945 1.00 0.00 C ATOM 0 HA PRO A 6 -4.136 -3.665 7.249 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.171 -6.504 8.021 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.943 -5.164 8.845 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.242 -7.198 7.292 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.997 -5.791 8.014 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.508 -6.280 5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.309 -4.897 5.907 1.00 0.00 H new ATOM 76 N PRO A 7 -2.551 -6.140 5.772 1.00 0.00 N ATOM 77 CA PRO A 7 -1.173 -6.587 5.409 1.00 0.00 C ATOM 78 C PRO A 7 -0.651 -5.732 4.244 1.00 0.00 C ATOM 79 O PRO A 7 -0.991 -5.960 3.098 1.00 0.00 O ATOM 80 CB PRO A 7 -1.315 -8.056 5.052 1.00 0.00 C ATOM 81 CG PRO A 7 -2.756 -8.194 4.553 1.00 0.00 C ATOM 82 CD PRO A 7 -3.579 -7.087 5.238 1.00 0.00 C ATOM 0 HA PRO A 7 -0.448 -6.467 6.214 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.600 -8.348 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.132 -8.694 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.800 -8.092 3.469 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.156 -9.178 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.247 -6.593 4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.202 -7.490 6.037 1.00 0.00 H new ATOM 90 N CYS A 8 0.160 -4.767 4.592 1.00 0.00 N ATOM 91 CA CYS A 8 0.757 -3.842 3.577 1.00 0.00 C ATOM 92 C CYS A 8 2.285 -3.891 3.646 1.00 0.00 C ATOM 93 O CYS A 8 2.861 -3.941 4.716 1.00 0.00 O ATOM 94 CB CYS A 8 0.262 -2.423 3.863 1.00 0.00 C ATOM 95 SG CYS A 8 -1.536 -2.237 3.893 1.00 0.00 S ATOM 0 H CYS A 8 0.440 -4.576 5.554 1.00 0.00 H new ATOM 0 HA CYS A 8 0.453 -4.148 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.662 -2.101 4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.670 -1.752 3.107 1.00 0.00 H new ATOM 100 N PHE A 9 2.882 -3.876 2.482 1.00 0.00 N ATOM 101 CA PHE A 9 4.367 -3.915 2.339 1.00 0.00 C ATOM 102 C PHE A 9 5.030 -2.644 2.921 1.00 0.00 C ATOM 103 O PHE A 9 5.108 -2.504 4.126 1.00 0.00 O ATOM 104 CB PHE A 9 4.649 -4.113 0.814 1.00 0.00 C ATOM 105 CG PHE A 9 4.032 -3.040 -0.130 1.00 0.00 C ATOM 106 CD1 PHE A 9 3.217 -1.995 0.301 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.312 -3.133 -1.482 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.706 -1.081 -0.596 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.800 -2.216 -2.378 1.00 0.00 C ATOM 110 CZ PHE A 9 2.997 -1.191 -1.935 1.00 0.00 C ATOM 0 H PHE A 9 2.382 -3.837 1.594 1.00 0.00 H new ATOM 0 HA PHE A 9 4.805 -4.733 2.910 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.728 -4.128 0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.272 -5.092 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.983 -1.900 1.351 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.940 -3.935 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.076 -0.277 -0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.031 -2.304 -3.429 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.596 -0.475 -2.637 1.00 0.00 H new ATOM 120 N ALA A 10 5.490 -1.757 2.070 1.00 0.00 N ATOM 121 CA ALA A 10 6.142 -0.494 2.512 1.00 0.00 C ATOM 122 C ALA A 10 5.188 0.338 3.386 1.00 0.00 C ATOM 123 O ALA A 10 5.623 1.158 4.172 1.00 0.00 O ATOM 124 CB ALA A 10 6.550 0.298 1.266 1.00 0.00 C ATOM 0 H ALA A 10 5.436 -1.865 1.057 1.00 0.00 H new ATOM 0 HA ALA A 10 7.021 -0.726 3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.030 1.229 1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.246 -0.293 0.671 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.664 0.523 0.672 1.00 0.00 H new ATOM 130 N THR A 11 3.913 0.085 3.204 1.00 0.00 N ATOM 131 CA THR A 11 2.829 0.787 3.962 1.00 0.00 C ATOM 132 C THR A 11 2.988 2.314 3.828 1.00 0.00 C ATOM 133 O THR A 11 2.978 3.050 4.796 1.00 0.00 O ATOM 134 CB THR A 11 2.912 0.322 5.451 1.00 0.00 C ATOM 135 OG1 THR A 11 2.809 -1.096 5.399 1.00 0.00 O ATOM 136 CG2 THR A 11 1.652 0.722 6.246 1.00 0.00 C ATOM 0 H THR A 11 3.569 -0.605 2.536 1.00 0.00 H new ATOM 0 HA THR A 11 1.847 0.537 3.560 1.00 0.00 H new ATOM 0 HB THR A 11 3.811 0.741 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.666 -1.476 5.114 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.749 0.381 7.277 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.542 1.806 6.232 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.774 0.262 5.792 1.00 0.00 H new ATOM 144 N ASN A 12 3.138 2.737 2.599 1.00 0.00 N ATOM 145 CA ASN A 12 3.306 4.185 2.291 1.00 0.00 C ATOM 146 C ASN A 12 1.944 4.908 2.313 1.00 0.00 C ATOM 147 O ASN A 12 0.921 4.272 2.143 1.00 0.00 O ATOM 148 CB ASN A 12 3.945 4.296 0.905 1.00 0.00 C ATOM 149 CG ASN A 12 5.307 3.588 0.877 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.032 3.545 1.851 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.688 3.017 -0.233 1.00 0.00 N ATOM 0 H ASN A 12 3.151 2.126 1.782 1.00 0.00 H new ATOM 0 HA ASN A 12 3.940 4.657 3.042 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.285 3.855 0.158 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.070 5.346 0.640 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.588 2.539 -0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.086 3.048 -1.055 1.00 0.00 H new ATOM 158 N PRO A 13 1.955 6.209 2.518 1.00 0.00 N ATOM 159 CA PRO A 13 0.759 7.067 2.267 1.00 0.00 C ATOM 160 C PRO A 13 0.413 6.990 0.773 1.00 0.00 C ATOM 161 O PRO A 13 -0.728 7.130 0.379 1.00 0.00 O ATOM 162 CB PRO A 13 1.150 8.477 2.706 1.00 0.00 C ATOM 163 CG PRO A 13 2.658 8.457 3.015 1.00 0.00 C ATOM 164 CD PRO A 13 3.128 6.992 3.015 1.00 0.00 C ATOM 0 HA PRO A 13 -0.126 6.750 2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.928 9.200 1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.581 8.777 3.586 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.207 9.032 2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.854 8.919 3.982 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.996 6.856 2.369 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.421 6.672 4.015 1.00 0.00 H new ATOM 172 N ASP A 14 1.444 6.767 -0.001 1.00 0.00 N ATOM 173 CA ASP A 14 1.341 6.651 -1.474 1.00 0.00 C ATOM 174 C ASP A 14 1.600 5.178 -1.839 1.00 0.00 C ATOM 175 O ASP A 14 2.396 4.875 -2.708 1.00 0.00 O ATOM 176 CB ASP A 14 2.392 7.595 -2.050 1.00 0.00 C ATOM 177 CG ASP A 14 2.094 9.034 -1.585 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.571 9.369 -0.511 1.00 0.00 O ATOM 179 OD2 ASP A 14 1.405 9.716 -2.327 1.00 0.00 O ATOM 0 H ASP A 14 2.394 6.657 0.353 1.00 0.00 H new ATOM 0 HA ASP A 14 0.365 6.925 -1.874 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.387 7.293 -1.722 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.386 7.544 -3.139 1.00 0.00 H new ATOM 184 N CYS A 15 0.909 4.306 -1.143 1.00 0.00 N ATOM 185 CA CYS A 15 1.032 2.835 -1.356 1.00 0.00 C ATOM 186 C CYS A 15 0.911 2.454 -2.842 1.00 0.00 C ATOM 187 O CYS A 15 1.695 1.696 -3.375 1.00 0.00 O ATOM 188 CB CYS A 15 -0.069 2.141 -0.546 1.00 0.00 C ATOM 189 SG CYS A 15 -1.794 2.413 -1.027 1.00 0.00 S ATOM 0 H CYS A 15 0.245 4.566 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 15 2.020 2.514 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.120 1.068 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.039 2.451 0.494 1.00 0.00 H new HETATM 194 N NH2 A 16 -0.063 2.966 -3.544 1.00 0.00 N TER 197 NH2 A 16