USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 159:sc= -0.0845 (180deg=-0.86) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.423 F(o=-1.1,f=-0.42) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.663 5.975 -3.153 1.00 0.00 N ATOM 2 CA ILE A 1 1.293 5.245 -1.957 1.00 0.00 C ATOM 3 C ILE A 1 0.245 4.195 -2.299 1.00 0.00 C ATOM 4 O ILE A 1 -0.175 4.086 -3.449 1.00 0.00 O ATOM 5 CB ILE A 1 0.760 6.221 -0.911 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.091 7.287 -1.596 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.931 6.887 -0.194 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.037 7.914 -0.576 1.00 0.00 C ATOM 0 H1 ILE A 1 2.082 6.889 -2.886 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.355 5.422 -3.697 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.817 6.139 -3.735 1.00 0.00 H new ATOM 0 HA ILE A 1 2.168 4.738 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 1 0.150 5.681 -0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.549 8.053 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.661 6.844 -2.412 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.551 7.584 0.553 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.538 6.126 0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.541 7.428 -0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.645 8.676 -1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.686 7.143 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.457 8.372 0.225 1.00 0.00 H new ATOM 22 N CYS A 2 -0.150 3.444 -1.280 1.00 0.00 N ATOM 23 CA CYS A 2 -1.144 2.401 -1.462 1.00 0.00 C ATOM 24 C CYS A 2 -1.714 2.035 -0.090 1.00 0.00 C ATOM 25 O CYS A 2 -1.015 1.458 0.742 1.00 0.00 O ATOM 26 CB CYS A 2 -0.562 1.182 -2.182 1.00 0.00 C ATOM 27 SG CYS A 2 -1.806 0.024 -2.858 1.00 0.00 S ATOM 0 H CYS A 2 0.201 3.538 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.946 2.769 -2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.073 1.528 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.079 0.639 -1.488 1.00 0.00 H new ATOM 32 N CYS A 3 -2.977 2.387 0.104 1.00 0.00 N ATOM 33 CA CYS A 3 -3.647 2.103 1.361 1.00 0.00 C ATOM 34 C CYS A 3 -4.419 0.792 1.209 1.00 0.00 C ATOM 35 O CYS A 3 -5.649 0.783 1.238 1.00 0.00 O ATOM 36 CB CYS A 3 -4.559 3.256 1.789 1.00 0.00 C ATOM 37 SG CYS A 3 -5.070 3.219 3.546 1.00 0.00 S ATOM 0 H CYS A 3 -3.553 2.866 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.907 1.997 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.046 4.198 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.453 3.245 1.165 1.00 0.00 H new ATOM 42 N ASN A 4 -3.666 -0.286 1.049 1.00 0.00 N ATOM 43 CA ASN A 4 -4.264 -1.601 0.891 1.00 0.00 C ATOM 44 C ASN A 4 -3.270 -2.668 1.356 1.00 0.00 C ATOM 45 O ASN A 4 -2.058 -2.470 1.273 1.00 0.00 O ATOM 46 CB ASN A 4 -4.605 -1.879 -0.574 1.00 0.00 C ATOM 47 CG ASN A 4 -6.089 -2.215 -0.736 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.318 -3.418 -1.256 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.968 -1.433 -0.413 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.646 -0.276 1.025 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.177 -1.629 1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.357 -1.008 -1.181 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.999 -2.707 -0.942 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.723 -0.525 -0.019 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.948 -1.688 -0.537 1.00 0.00 H new ATOM 56 N PRO A 5 -3.834 -3.804 1.846 1.00 0.00 N ATOM 57 CA PRO A 5 -3.010 -4.902 2.324 1.00 0.00 C ATOM 58 C PRO A 5 -2.392 -5.672 1.154 1.00 0.00 C ATOM 59 O PRO A 5 -1.291 -6.207 1.272 1.00 0.00 O ATOM 60 CB PRO A 5 -3.942 -5.753 3.170 1.00 0.00 C ATOM 61 CG PRO A 5 -5.352 -5.362 2.759 1.00 0.00 C ATOM 62 CD PRO A 5 -5.264 -4.072 1.959 1.00 0.00 C ATOM 0 HA PRO A 5 -2.157 -4.564 2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.765 -6.815 2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.780 -5.571 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.808 -6.151 2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.981 -5.224 3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.725 -4.182 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.781 -3.256 2.464 1.00 0.00 H new ATOM 70 N ALA A 6 -3.128 -5.704 0.053 1.00 0.00 N ATOM 71 CA ALA A 6 -2.666 -6.399 -1.135 1.00 0.00 C ATOM 72 C ALA A 6 -1.459 -5.661 -1.717 1.00 0.00 C ATOM 73 O ALA A 6 -0.792 -6.167 -2.619 1.00 0.00 O ATOM 74 CB ALA A 6 -3.816 -6.516 -2.138 1.00 0.00 C ATOM 0 H ALA A 6 -4.041 -5.260 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.345 -7.411 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.469 -7.038 -3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.637 -7.074 -1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.162 -5.520 -2.412 1.00 0.00 H new ATOM 80 N CYS A 7 -1.215 -4.476 -1.177 1.00 0.00 N ATOM 81 CA CYS A 7 -0.099 -3.663 -1.631 1.00 0.00 C ATOM 82 C CYS A 7 1.194 -4.278 -1.092 1.00 0.00 C ATOM 83 O CYS A 7 2.248 -4.162 -1.715 1.00 0.00 O ATOM 84 CB CYS A 7 -0.255 -2.201 -1.207 1.00 0.00 C ATOM 85 SG CYS A 7 -1.853 -1.435 -1.667 1.00 0.00 S ATOM 0 H CYS A 7 -1.770 -4.059 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.071 -3.656 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.135 -2.136 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.552 -1.620 -1.653 1.00 0.00 H new ATOM 90 N GLY A 8 1.071 -4.919 0.061 1.00 0.00 N ATOM 91 CA GLY A 8 2.217 -5.552 0.691 1.00 0.00 C ATOM 92 C GLY A 8 3.404 -4.589 0.766 1.00 0.00 C ATOM 93 O GLY A 8 3.410 -3.668 1.582 1.00 0.00 O ATOM 0 H GLY A 8 0.195 -5.014 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.948 -5.882 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.501 -6.441 0.128 1.00 0.00 H new ATOM 97 N PRO A 9 4.406 -4.842 -0.118 1.00 0.00 N ATOM 98 CA PRO A 9 5.595 -4.008 -0.160 1.00 0.00 C ATOM 99 C PRO A 9 5.298 -2.663 -0.826 1.00 0.00 C ATOM 100 O PRO A 9 6.203 -1.857 -1.036 1.00 0.00 O ATOM 101 CB PRO A 9 6.626 -4.830 -0.915 1.00 0.00 C ATOM 102 CG PRO A 9 5.841 -5.891 -1.669 1.00 0.00 C ATOM 103 CD PRO A 9 4.433 -5.923 -1.098 1.00 0.00 C ATOM 0 HA PRO A 9 5.962 -3.749 0.833 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.197 -4.205 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.340 -5.286 -0.229 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.816 -5.662 -2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.318 -6.865 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.686 -5.770 -1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.216 -6.885 -0.633 1.00 0.00 H new ATOM 111 N LYS A 10 4.026 -2.462 -1.140 1.00 0.00 N ATOM 112 CA LYS A 10 3.599 -1.229 -1.779 1.00 0.00 C ATOM 113 C LYS A 10 2.669 -0.465 -0.833 1.00 0.00 C ATOM 114 O LYS A 10 2.237 0.644 -1.143 1.00 0.00 O ATOM 115 CB LYS A 10 2.980 -1.520 -3.148 1.00 0.00 C ATOM 116 CG LYS A 10 2.829 -0.236 -3.966 1.00 0.00 C ATOM 117 CD LYS A 10 1.544 -0.262 -4.796 1.00 0.00 C ATOM 118 CE LYS A 10 1.357 1.051 -5.559 1.00 0.00 C ATOM 119 NZ LYS A 10 0.751 0.798 -6.885 1.00 0.00 N ATOM 0 H LYS A 10 3.278 -3.132 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 10 4.456 -0.585 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.605 -2.229 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.005 -1.989 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.817 0.625 -3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.689 -0.117 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.578 -1.094 -5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.688 -0.432 -4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.721 1.725 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.320 1.548 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.631 1.699 -7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.372 0.172 -7.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.177 0.344 -6.762 1.00 0.00 H new ATOM 133 N TYR A 11 2.388 -1.091 0.301 1.00 0.00 N ATOM 134 CA TYR A 11 1.517 -0.485 1.293 1.00 0.00 C ATOM 135 C TYR A 11 2.149 0.780 1.878 1.00 0.00 C ATOM 136 O TYR A 11 3.194 0.715 2.524 1.00 0.00 O ATOM 137 CB TYR A 11 1.359 -1.522 2.406 1.00 0.00 C ATOM 138 CG TYR A 11 0.472 -1.063 3.564 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.775 -0.530 3.310 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.920 -1.180 4.865 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.610 -0.098 4.401 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.086 -0.748 5.956 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.138 -0.228 5.669 1.00 0.00 C ATOM 144 OH TYR A 11 -1.927 0.181 6.700 1.00 0.00 O ATOM 0 H TYR A 11 2.748 -2.011 0.554 1.00 0.00 H new ATOM 0 HA TYR A 11 0.564 -0.203 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.941 -2.435 1.981 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.345 -1.775 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.125 -0.437 2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.897 -1.596 5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.589 0.320 4.216 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.424 -0.835 6.978 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.462 0.027 7.549 1.00 0.00 H new ATOM 154 N SER A 12 1.489 1.902 1.630 1.00 0.00 N ATOM 155 CA SER A 12 1.974 3.180 2.124 1.00 0.00 C ATOM 156 C SER A 12 0.794 4.060 2.543 1.00 0.00 C ATOM 157 O SER A 12 0.438 5.003 1.839 1.00 0.00 O ATOM 158 CB SER A 12 2.819 3.894 1.067 1.00 0.00 C ATOM 159 OG SER A 12 4.143 4.150 1.528 1.00 0.00 O ATOM 0 H SER A 12 0.623 1.953 1.094 1.00 0.00 H new ATOM 0 HA SER A 12 2.607 2.994 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.861 3.285 0.164 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.341 4.835 0.795 1.00 0.00 H new ATOM 0 HG SER A 12 4.652 4.605 0.825 1.00 0.00 H new ATOM 165 N CYS A 13 0.222 3.720 3.688 1.00 0.00 N ATOM 166 CA CYS A 13 -0.910 4.467 4.210 1.00 0.00 C ATOM 167 C CYS A 13 -0.860 4.412 5.738 1.00 0.00 C ATOM 168 O CYS A 13 -1.757 3.859 6.373 1.00 0.00 O ATOM 169 CB CYS A 13 -2.238 3.938 3.664 1.00 0.00 C ATOM 170 SG CYS A 13 -3.730 4.672 4.427 1.00 0.00 S ATOM 0 H CYS A 13 0.521 2.937 4.269 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.845 5.505 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.270 4.119 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.269 2.858 3.807 1.00 0.00 H new HETATM 175 N NH2 A 14 0.199 4.992 6.285 1.00 0.00 N TER 178 NH2 A 14