USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 12 THR OG1 : rot -28:sc= 0.186 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -8.565 1.186 13.732 1.00 0.00 N ATOM 59 CA THR A 12 -7.877 0.280 14.669 1.00 0.00 C ATOM 60 C THR A 12 -8.121 0.634 16.139 1.00 0.00 C ATOM 61 O THR A 12 -8.657 1.697 16.463 1.00 0.00 O ATOM 62 CB THR A 12 -6.363 0.274 14.400 1.00 0.00 C ATOM 63 OG1 THR A 12 -5.867 1.598 14.386 1.00 0.00 O ATOM 64 CG2 THR A 12 -6.014 -0.369 13.059 1.00 0.00 C ATOM 0 HA THR A 12 -8.298 -0.710 14.494 1.00 0.00 H new ATOM 0 HB THR A 12 -5.908 -0.309 15.200 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.577 2.210 14.102 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.934 -0.349 12.916 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.362 -1.402 13.049 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.497 0.184 12.254 1.00 0.00 H new ATOM 72 N ALA A 13 -7.692 -0.244 17.051 1.00 0.00 N ATOM 73 CA ALA A 13 -7.863 -0.131 18.500 1.00 0.00 C ATOM 74 C ALA A 13 -7.391 1.207 19.089 1.00 0.00 C ATOM 75 O ALA A 13 -8.041 1.741 19.990 1.00 0.00 O ATOM 76 CB ALA A 13 -7.148 -1.311 19.170 1.00 0.00 C ATOM 0 H ALA A 13 -7.193 -1.093 16.785 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.933 -0.160 18.704 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.266 -1.241 20.251 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.581 -2.247 18.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.088 -1.284 18.918 1.00 0.00 H new ATOM 82 N LYS A 14 -6.292 1.781 18.575 1.00 0.00 N ATOM 83 CA LYS A 14 -5.806 3.104 19.012 1.00 0.00 C ATOM 84 C LYS A 14 -6.770 4.239 18.643 1.00 0.00 C ATOM 85 O LYS A 14 -7.037 5.097 19.482 1.00 0.00 O ATOM 86 CB LYS A 14 -4.360 3.351 18.543 1.00 0.00 C ATOM 87 CG LYS A 14 -4.172 3.469 17.019 1.00 0.00 C ATOM 88 CD LYS A 14 -2.689 3.520 16.612 1.00 0.00 C ATOM 89 CE LYS A 14 -1.984 4.783 17.128 1.00 0.00 C ATOM 90 NZ LYS A 14 -0.552 4.813 16.725 1.00 0.00 N ATOM 0 H LYS A 14 -5.718 1.348 17.851 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.782 3.099 20.102 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.996 4.267 19.009 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.733 2.537 18.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.651 2.621 16.530 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.675 4.368 16.662 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.178 2.638 16.999 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.612 3.482 15.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.490 5.667 16.741 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.058 4.824 18.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.107 5.679 17.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.064 3.982 17.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.483 4.799 15.687 1.00 0.00 H new ATOM 104 N SER A 15 -7.357 4.216 17.442 1.00 0.00 N ATOM 105 CA SER A 15 -8.410 5.162 17.030 1.00 0.00 C ATOM 106 C SER A 15 -9.715 4.949 17.804 1.00 0.00 C ATOM 107 O SER A 15 -10.305 5.923 18.279 1.00 0.00 O ATOM 108 CB SER A 15 -8.691 5.066 15.527 1.00 0.00 C ATOM 109 OG SER A 15 -7.579 5.540 14.787 1.00 0.00 O ATOM 0 H SER A 15 -7.116 3.537 16.720 1.00 0.00 H new ATOM 0 HA SER A 15 -8.031 6.157 17.262 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.903 4.032 15.255 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.577 5.649 15.278 1.00 0.00 H new ATOM 0 HG SER A 15 -7.771 5.472 13.828 1.00 0.00 H new ATOM 115 N ARG A 16 -10.143 3.688 17.996 1.00 0.00 N ATOM 116 CA ARG A 16 -11.305 3.327 18.833 1.00 0.00 C ATOM 117 C ARG A 16 -11.168 3.894 20.247 1.00 0.00 C ATOM 118 O ARG A 16 -12.075 4.566 20.735 1.00 0.00 O ATOM 119 CB ARG A 16 -11.514 1.798 18.893 1.00 0.00 C ATOM 120 CG ARG A 16 -12.016 1.185 17.576 1.00 0.00 C ATOM 121 CD ARG A 16 -12.559 -0.245 17.751 1.00 0.00 C ATOM 122 NE ARG A 16 -11.509 -1.270 17.927 1.00 0.00 N ATOM 123 CZ ARG A 16 -11.034 -1.795 19.042 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.326 -1.389 20.242 1.00 0.00 N ATOM 125 NH2 ARG A 16 -10.200 -2.778 18.979 1.00 0.00 N ATOM 0 H ARG A 16 -9.687 2.881 17.570 1.00 0.00 H new ATOM 0 HA ARG A 16 -12.183 3.771 18.363 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.572 1.323 19.167 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -12.228 1.570 19.684 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.801 1.818 17.162 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.201 1.173 16.852 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.222 -0.267 18.616 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.162 -0.503 16.880 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.092 -1.622 17.065 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.968 -0.607 20.374 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.913 -1.852 21.052 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.912 -3.145 18.072 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.829 -3.188 19.836 1.00 0.00 H new ATOM 139 N TYR A 17 -10.033 3.654 20.901 1.00 0.00 N ATOM 140 CA TYR A 17 -9.796 4.121 22.265 1.00 0.00 C ATOM 141 C TYR A 17 -9.618 5.645 22.370 1.00 0.00 C ATOM 142 O TYR A 17 -10.150 6.258 23.296 1.00 0.00 O ATOM 143 CB TYR A 17 -8.605 3.379 22.873 1.00 0.00 C ATOM 144 CG TYR A 17 -8.608 3.494 24.380 1.00 0.00 C ATOM 145 CD1 TYR A 17 -9.589 2.793 25.110 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.713 4.354 25.042 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.686 2.960 26.500 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.792 4.501 26.439 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.784 3.808 27.171 1.00 0.00 C ATOM 150 OH TYR A 17 -8.885 3.948 28.517 1.00 0.00 O ATOM 0 H TYR A 17 -9.254 3.132 20.501 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.694 3.893 22.839 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.641 2.328 22.585 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.676 3.787 22.475 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.267 2.126 24.599 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.969 4.899 24.480 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.452 2.438 27.055 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.094 5.144 26.953 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.193 4.565 28.835 1.00 0.00 H new ATOM 160 N LYS A 18 -8.949 6.291 21.404 1.00 0.00 N ATOM 161 CA LYS A 18 -8.854 7.761 21.338 1.00 0.00 C ATOM 162 C LYS A 18 -10.241 8.416 21.241 1.00 0.00 C ATOM 163 O LYS A 18 -10.497 9.400 21.930 1.00 0.00 O ATOM 164 CB LYS A 18 -7.914 8.173 20.193 1.00 0.00 C ATOM 165 CG LYS A 18 -7.478 9.647 20.291 1.00 0.00 C ATOM 166 CD LYS A 18 -6.503 10.061 19.175 1.00 0.00 C ATOM 167 CE LYS A 18 -5.188 9.270 19.219 1.00 0.00 C ATOM 168 NZ LYS A 18 -4.241 9.710 18.162 1.00 0.00 N ATOM 0 H LYS A 18 -8.459 5.813 20.648 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.421 8.130 22.268 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.031 7.534 20.204 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.414 8.008 19.239 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.361 10.285 20.250 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.007 9.817 21.259 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.980 9.912 18.206 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.286 11.126 19.263 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.723 9.393 20.197 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.399 8.208 19.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.366 9.152 18.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.674 9.569 17.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.019 10.718 18.292 1.00 0.00 H new ATOM 182 N ALA A 19 -11.172 7.833 20.479 1.00 0.00 N ATOM 183 CA ALA A 19 -12.572 8.268 20.457 1.00 0.00 C ATOM 184 C ALA A 19 -13.258 8.156 21.838 1.00 0.00 C ATOM 185 O ALA A 19 -13.956 9.085 22.249 1.00 0.00 O ATOM 186 CB ALA A 19 -13.331 7.495 19.370 1.00 0.00 C ATOM 0 H ALA A 19 -10.976 7.046 19.860 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.592 9.330 20.214 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.372 7.818 19.353 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.875 7.690 18.399 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.286 6.427 19.584 1.00 0.00 H new ATOM 192 N ARG A 20 -13.028 7.073 22.600 1.00 0.00 N ATOM 193 CA ARG A 20 -13.505 6.936 23.994 1.00 0.00 C ATOM 194 C ARG A 20 -12.922 8.011 24.922 1.00 0.00 C ATOM 195 O ARG A 20 -13.670 8.624 25.683 1.00 0.00 O ATOM 196 CB ARG A 20 -13.222 5.528 24.557 1.00 0.00 C ATOM 197 CG ARG A 20 -13.940 4.382 23.823 1.00 0.00 C ATOM 198 CD ARG A 20 -15.474 4.440 23.896 1.00 0.00 C ATOM 199 NE ARG A 20 -15.981 4.390 25.284 1.00 0.00 N ATOM 200 CZ ARG A 20 -16.169 3.325 26.044 1.00 0.00 C ATOM 201 NH1 ARG A 20 -15.911 2.115 25.630 1.00 0.00 N ATOM 202 NH2 ARG A 20 -16.628 3.455 27.255 1.00 0.00 N ATOM 0 H ARG A 20 -12.504 6.263 22.268 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.585 7.082 23.961 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.148 5.347 24.521 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.514 5.507 25.607 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.638 4.393 22.776 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.605 3.433 24.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.822 5.356 23.419 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.892 3.607 23.330 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.215 5.288 25.707 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.550 1.964 24.688 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.070 1.320 26.248 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -16.844 4.382 27.622 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -16.771 2.630 27.837 1.00 0.00 H new ATOM 216 N ARG A 21 -11.612 8.279 24.850 1.00 0.00 N ATOM 217 CA ARG A 21 -10.929 9.337 25.627 1.00 0.00 C ATOM 218 C ARG A 21 -11.359 10.763 25.234 1.00 0.00 C ATOM 219 O ARG A 21 -11.365 11.643 26.095 1.00 0.00 O ATOM 220 CB ARG A 21 -9.402 9.171 25.527 1.00 0.00 C ATOM 221 CG ARG A 21 -8.871 7.869 26.163 1.00 0.00 C ATOM 222 CD ARG A 21 -9.085 7.731 27.680 1.00 0.00 C ATOM 223 NE ARG A 21 -8.495 8.843 28.455 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.638 8.767 29.457 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.058 7.681 29.863 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.299 9.819 30.128 1.00 0.00 N ATOM 0 H ARG A 21 -10.980 7.760 24.240 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.238 9.211 26.665 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.112 9.195 24.477 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.922 10.022 26.010 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.350 7.024 25.669 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.803 7.795 25.957 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.154 7.680 27.886 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.650 6.790 28.018 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.785 9.782 28.183 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.253 6.794 29.398 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.407 7.713 30.648 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.695 10.727 29.887 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.636 9.740 30.899 1.00 0.00 H new ATOM 240 N ALA A 22 -11.812 10.980 23.998 1.00 0.00 N ATOM 241 CA ALA A 22 -12.489 12.212 23.583 1.00 0.00 C ATOM 242 C ALA A 22 -13.904 12.323 24.187 1.00 0.00 C ATOM 243 O ALA A 22 -14.255 13.356 24.755 1.00 0.00 O ATOM 244 CB ALA A 22 -12.516 12.284 22.051 1.00 0.00 C ATOM 0 H ALA A 22 -11.718 10.297 23.247 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.930 13.065 23.966 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.019 13.199 21.739 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.495 12.282 21.669 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.053 11.422 21.656 1.00 0.00 H new