USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 26:sc= 0.781 USER MOD Single : A 13 THR OG1 : rot -33:sc= 0.236 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.403 7.172 4.615 1.00 0.00 N ATOM 22 CA CYS A 2 -7.559 6.012 3.705 1.00 0.00 C ATOM 23 C CYS A 2 -8.745 5.035 3.991 1.00 0.00 C ATOM 24 O CYS A 2 -9.063 4.828 5.167 1.00 0.00 O ATOM 25 CB CYS A 2 -6.235 5.231 3.719 1.00 0.00 C ATOM 26 SG CYS A 2 -6.333 3.758 2.686 1.00 0.00 S ATOM 0 HA CYS A 2 -7.810 6.435 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.428 5.873 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.990 4.945 4.742 1.00 0.00 H new ATOM 31 N PRO A 3 -9.364 4.360 2.970 1.00 0.00 N ATOM 32 CA PRO A 3 -10.301 3.227 3.195 1.00 0.00 C ATOM 33 C PRO A 3 -9.658 1.991 3.927 1.00 0.00 C ATOM 34 O PRO A 3 -8.500 1.677 3.626 1.00 0.00 O ATOM 35 CB PRO A 3 -10.764 2.863 1.766 1.00 0.00 C ATOM 36 CG PRO A 3 -10.354 4.035 0.860 1.00 0.00 C ATOM 37 CD PRO A 3 -9.136 4.639 1.539 1.00 0.00 C ATOM 0 HA PRO A 3 -11.112 3.511 3.865 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.300 1.935 1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.843 2.709 1.736 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.117 3.693 -0.147 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.159 4.765 0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.212 4.183 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.059 5.709 1.346 1.00 0.00 H new ATOM 45 N PRO A 4 -10.335 1.260 4.859 1.00 0.00 N ATOM 46 CA PRO A 4 -9.719 0.125 5.607 1.00 0.00 C ATOM 47 C PRO A 4 -9.316 -1.159 4.817 1.00 0.00 C ATOM 48 O PRO A 4 -8.347 -1.812 5.211 1.00 0.00 O ATOM 49 CB PRO A 4 -10.758 -0.146 6.712 1.00 0.00 C ATOM 50 CG PRO A 4 -12.095 0.329 6.135 1.00 0.00 C ATOM 51 CD PRO A 4 -11.727 1.534 5.269 1.00 0.00 C ATOM 0 HA PRO A 4 -8.726 0.410 5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.794 -1.205 6.967 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.510 0.394 7.626 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.574 -0.453 5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.793 0.605 6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.388 1.624 4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.803 2.467 5.828 1.00 0.00 H new ATOM 59 N VAL A 5 -10.000 -1.491 3.703 1.00 0.00 N ATOM 60 CA VAL A 5 -9.515 -2.521 2.730 1.00 0.00 C ATOM 61 C VAL A 5 -8.286 -2.014 1.907 1.00 0.00 C ATOM 62 O VAL A 5 -7.348 -2.793 1.738 1.00 0.00 O ATOM 63 CB VAL A 5 -10.670 -3.114 1.868 1.00 0.00 C ATOM 64 CG1 VAL A 5 -10.226 -4.174 0.829 1.00 0.00 C ATOM 65 CG2 VAL A 5 -11.840 -3.717 2.686 1.00 0.00 C ATOM 0 H VAL A 5 -10.891 -1.067 3.445 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.141 -3.367 3.306 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.020 -2.226 1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.096 -4.529 0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.514 -3.727 0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.755 -5.012 1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.597 -4.106 2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.466 -4.526 3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.280 -2.944 3.315 1.00 0.00 H new ATOM 75 N CYS A 6 -8.257 -0.745 1.441 1.00 0.00 N ATOM 76 CA CYS A 6 -7.040 -0.133 0.842 1.00 0.00 C ATOM 77 C CYS A 6 -5.751 0.024 1.701 1.00 0.00 C ATOM 78 O CYS A 6 -4.671 0.174 1.117 1.00 0.00 O ATOM 79 CB CYS A 6 -7.417 1.234 0.247 1.00 0.00 C ATOM 80 SG CYS A 6 -8.245 1.028 -1.330 1.00 0.00 S ATOM 0 H CYS A 6 -9.063 -0.120 1.467 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.736 -0.880 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.067 1.771 0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.520 1.840 0.117 1.00 0.00 H new ATOM 85 N VAL A 7 -5.824 -0.056 3.045 1.00 0.00 N ATOM 86 CA VAL A 7 -4.616 -0.253 3.921 1.00 0.00 C ATOM 87 C VAL A 7 -3.766 -1.507 3.509 1.00 0.00 C ATOM 88 O VAL A 7 -2.558 -1.390 3.295 1.00 0.00 O ATOM 89 CB VAL A 7 -4.997 -0.181 5.444 1.00 0.00 C ATOM 90 CG1 VAL A 7 -3.808 -0.436 6.402 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.631 1.176 5.851 1.00 0.00 C ATOM 0 H VAL A 7 -6.700 0.011 3.562 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.938 0.584 3.753 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.726 -0.985 5.551 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.152 -0.369 7.434 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.400 -1.430 6.219 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.034 0.312 6.228 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.871 1.161 6.914 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.926 1.982 5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.542 1.339 5.276 1.00 0.00 H new ATOM 101 N ALA A 8 -4.429 -2.655 3.330 1.00 0.00 N ATOM 102 CA ALA A 8 -3.888 -3.811 2.565 1.00 0.00 C ATOM 103 C ALA A 8 -3.721 -3.585 1.022 1.00 0.00 C ATOM 104 O ALA A 8 -2.651 -3.876 0.483 1.00 0.00 O ATOM 105 CB ALA A 8 -4.813 -5.009 2.871 1.00 0.00 C ATOM 0 H ALA A 8 -5.361 -2.821 3.709 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.862 -3.985 2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.460 -5.888 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.804 -5.212 3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.829 -4.774 2.555 1.00 0.00 H new ATOM 111 N GLN A 9 -4.771 -3.097 0.323 1.00 0.00 N ATOM 112 CA GLN A 9 -4.909 -3.159 -1.148 1.00 0.00 C ATOM 113 C GLN A 9 -4.827 -1.745 -1.768 1.00 0.00 C ATOM 114 O GLN A 9 -5.864 -1.142 -2.068 1.00 0.00 O ATOM 115 CB GLN A 9 -6.269 -3.828 -1.539 1.00 0.00 C ATOM 116 CG GLN A 9 -6.708 -5.134 -0.851 1.00 0.00 C ATOM 117 CD GLN A 9 -5.885 -6.376 -1.219 1.00 0.00 C ATOM 118 OE1 GLN A 9 -5.679 -6.693 -2.392 1.00 0.00 O ATOM 119 NE2 GLN A 9 -5.412 -7.120 -0.234 1.00 0.00 N ATOM 0 H GLN A 9 -5.562 -2.640 0.776 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.088 -3.760 -1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.054 -3.091 -1.368 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.240 -4.020 -2.612 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.658 -4.992 0.228 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.752 -5.323 -1.099 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.585 -6.853 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.874 -7.961 -0.443 1.00 0.00 H new ATOM 128 N CYS A 10 -3.618 -1.183 -1.963 1.00 0.00 N ATOM 129 CA CYS A 10 -3.509 0.242 -2.385 1.00 0.00 C ATOM 130 C CYS A 10 -3.551 0.419 -3.925 1.00 0.00 C ATOM 131 O CYS A 10 -2.578 0.283 -4.672 1.00 0.00 O ATOM 132 CB CYS A 10 -2.355 0.997 -1.701 1.00 0.00 C ATOM 133 SG CYS A 10 -0.762 0.721 -2.501 1.00 0.00 S ATOM 0 H CYS A 10 -2.728 -1.667 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.411 0.730 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.576 2.064 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.291 0.685 -0.659 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.951 0.423 -3.752 1.00 0.00 H new ATOM 138 N VAL A 11 -4.783 0.709 -4.332 1.00 0.00 N ATOM 139 CA VAL A 11 -5.239 0.771 -5.730 1.00 0.00 C ATOM 140 C VAL A 11 -5.223 2.232 -6.297 1.00 0.00 C ATOM 141 O VAL A 11 -5.037 3.184 -5.532 1.00 0.00 O ATOM 142 CB VAL A 11 -6.625 0.051 -5.810 1.00 0.00 C ATOM 143 CG1 VAL A 11 -6.536 -1.439 -5.413 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.753 0.722 -4.989 1.00 0.00 C ATOM 0 H VAL A 11 -5.531 0.918 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.546 0.245 -6.387 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.895 0.140 -6.862 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.524 -1.894 -5.485 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.849 -1.954 -6.085 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.172 -1.522 -4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.675 0.153 -5.105 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.472 0.746 -3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.907 1.740 -5.347 1.00 0.00 H new ATOM 154 N PRO A 12 -5.439 2.466 -7.621 1.00 0.00 N ATOM 155 CA PRO A 12 -5.560 3.833 -8.195 1.00 0.00 C ATOM 156 C PRO A 12 -6.702 4.784 -7.745 1.00 0.00 C ATOM 157 O PRO A 12 -6.479 5.996 -7.691 1.00 0.00 O ATOM 158 CB PRO A 12 -5.573 3.578 -9.717 1.00 0.00 C ATOM 159 CG PRO A 12 -4.937 2.200 -9.916 1.00 0.00 C ATOM 160 CD PRO A 12 -5.285 1.423 -8.649 1.00 0.00 C ATOM 0 HA PRO A 12 -4.730 4.424 -7.806 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.590 3.599 -10.108 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.012 4.348 -10.247 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.332 1.706 -10.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.858 2.278 -10.048 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.202 0.847 -8.773 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.498 0.716 -8.386 1.00 0.00 H new ATOM 168 N THR A 13 -7.875 4.248 -7.366 1.00 0.00 N ATOM 169 CA THR A 13 -8.872 5.003 -6.544 1.00 0.00 C ATOM 170 C THR A 13 -8.472 5.296 -5.049 1.00 0.00 C ATOM 171 O THR A 13 -9.150 6.093 -4.394 1.00 0.00 O ATOM 172 CB THR A 13 -10.280 4.353 -6.707 1.00 0.00 C ATOM 173 OG1 THR A 13 -11.279 5.233 -6.202 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.486 2.975 -6.052 1.00 0.00 C ATOM 0 H THR A 13 -8.167 3.301 -7.608 1.00 0.00 H new ATOM 0 HA THR A 13 -8.896 6.014 -6.950 1.00 0.00 H new ATOM 0 HB THR A 13 -10.362 4.183 -7.781 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.918 5.737 -5.443 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.504 2.633 -6.237 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.780 2.261 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.320 3.054 -4.978 1.00 0.00 H new ATOM 182 N CYS A 14 -7.394 4.685 -4.522 1.00 0.00 N ATOM 183 CA CYS A 14 -6.920 4.852 -3.143 1.00 0.00 C ATOM 184 C CYS A 14 -5.576 5.652 -3.048 1.00 0.00 C ATOM 185 O CYS A 14 -4.801 5.662 -4.013 1.00 0.00 O ATOM 186 CB CYS A 14 -6.817 3.458 -2.571 1.00 0.00 C ATOM 187 SG CYS A 14 -8.450 2.848 -2.108 1.00 0.00 S ATOM 0 H CYS A 14 -6.815 4.043 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.616 5.460 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.366 2.789 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.163 3.463 -1.699 1.00 0.00 H new ATOM 192 N PRO A 15 -5.254 6.319 -1.901 1.00 0.00 N ATOM 193 CA PRO A 15 -4.098 7.249 -1.811 1.00 0.00 C ATOM 194 C PRO A 15 -2.698 6.575 -1.696 1.00 0.00 C ATOM 195 O PRO A 15 -2.568 5.400 -1.342 1.00 0.00 O ATOM 196 CB PRO A 15 -4.466 8.132 -0.602 1.00 0.00 C ATOM 197 CG PRO A 15 -5.529 7.398 0.221 1.00 0.00 C ATOM 198 CD PRO A 15 -6.173 6.411 -0.748 1.00 0.00 C ATOM 0 HA PRO A 15 -3.961 7.811 -2.735 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.584 8.330 0.007 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.845 9.097 -0.938 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.082 6.881 1.070 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.266 8.094 0.623 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.311 5.437 -0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.158 6.757 -1.060 1.00 0.00 H new ATOM 206 N GLN A 16 -1.649 7.361 -2.004 1.00 0.00 N ATOM 207 CA GLN A 16 -0.226 6.936 -1.902 1.00 0.00 C ATOM 208 C GLN A 16 0.418 6.873 -0.491 1.00 0.00 C ATOM 209 O GLN A 16 1.287 6.024 -0.263 1.00 0.00 O ATOM 210 CB GLN A 16 0.656 7.655 -2.965 1.00 0.00 C ATOM 211 CG GLN A 16 0.744 9.204 -2.951 1.00 0.00 C ATOM 212 CD GLN A 16 1.534 9.820 -1.782 1.00 0.00 C ATOM 213 OE1 GLN A 16 2.693 9.485 -1.541 1.00 0.00 O ATOM 214 NE2 GLN A 16 0.935 10.739 -1.040 1.00 0.00 N ATOM 0 H GLN A 16 -1.759 8.320 -2.335 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.264 5.873 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.670 7.268 -2.867 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.294 7.356 -3.949 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.200 9.532 -3.885 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.269 9.606 -2.932 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.026 11.013 -1.245 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.435 11.173 -0.264 1.00 0.00 H new ATOM 223 N TYR A 17 -0.041 7.694 0.468 1.00 0.00 N ATOM 224 CA TYR A 17 0.070 7.400 1.909 1.00 0.00 C ATOM 225 C TYR A 17 -0.620 6.086 2.407 1.00 0.00 C ATOM 226 O TYR A 17 -0.188 5.546 3.429 1.00 0.00 O ATOM 227 CB TYR A 17 -0.397 8.679 2.655 1.00 0.00 C ATOM 228 CG TYR A 17 -1.865 9.164 2.574 1.00 0.00 C ATOM 229 CD1 TYR A 17 -2.867 8.559 3.344 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.189 10.271 1.778 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.174 9.037 3.295 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.496 10.751 1.739 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.487 10.131 2.493 1.00 0.00 C ATOM 234 OH TYR A 17 -5.775 10.596 2.433 1.00 0.00 O ATOM 0 H TYR A 17 -0.501 8.582 0.267 1.00 0.00 H new ATOM 0 HA TYR A 17 1.110 7.166 2.136 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.168 8.533 3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.229 9.499 2.303 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.625 7.719 3.978 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.421 10.754 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.946 8.559 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.740 11.604 1.124 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.817 11.365 1.827 1.00 0.00 H new ATOM 244 N CYS A 18 -1.644 5.559 1.693 1.00 0.00 N ATOM 245 CA CYS A 18 -2.215 4.221 1.949 1.00 0.00 C ATOM 246 C CYS A 18 -1.371 2.972 1.556 1.00 0.00 C ATOM 247 O CYS A 18 -1.663 1.881 2.058 1.00 0.00 O ATOM 248 CB CYS A 18 -3.641 4.115 1.373 1.00 0.00 C ATOM 249 SG CYS A 18 -4.526 3.003 2.459 1.00 0.00 S ATOM 0 H CYS A 18 -2.095 6.053 0.923 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.220 4.173 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.122 5.092 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.623 3.732 0.353 1.00 0.00 H new