USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 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 7 HIS : no HD1:sc= -0.0486 X(o=-0.049,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.00439 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.550 -3.300 2.533 1.00 0.00 N ATOM 79 CA VAL A 6 -2.237 -1.916 2.831 1.00 0.00 C ATOM 80 C VAL A 6 -3.501 -1.085 3.047 1.00 0.00 C ATOM 81 O VAL A 6 -4.613 -1.552 2.798 1.00 0.00 O ATOM 82 CB VAL A 6 -1.410 -1.272 1.708 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.210 -0.552 2.297 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.979 -2.306 0.675 1.00 0.00 C ATOM 0 HA VAL A 6 -1.653 -1.926 3.751 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.035 -0.543 1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.372 -0.098 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.551 0.224 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.413 -1.265 2.838 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.396 -1.819 -0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.371 -3.071 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.862 -2.769 0.233 1.00 0.00 H new ATOM 94 N HIS A 7 -3.308 0.150 3.503 1.00 0.00 N ATOM 95 CA HIS A 7 -4.411 1.082 3.733 1.00 0.00 C ATOM 96 C HIS A 7 -5.096 1.479 2.422 1.00 0.00 C ATOM 97 O HIS A 7 -6.262 1.165 2.206 1.00 0.00 O ATOM 98 CB HIS A 7 -3.891 2.329 4.469 1.00 0.00 C ATOM 99 CG HIS A 7 -4.891 3.440 4.594 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.861 3.485 5.571 1.00 0.00 N ATOM 101 CD2 HIS A 7 -5.061 4.552 3.843 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.586 4.577 5.415 1.00 0.00 C ATOM 103 NE2 HIS A 7 -6.121 5.241 4.374 1.00 0.00 N ATOM 0 H HIS A 7 -2.388 0.532 3.723 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.157 0.582 4.351 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.565 2.037 5.467 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.013 2.705 3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.472 4.843 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.419 4.876 6.034 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.490 6.124 4.021 1.00 0.00 H new ATOM 112 N ARG A 8 -4.375 2.187 1.563 1.00 0.00 N ATOM 113 CA ARG A 8 -4.939 2.656 0.305 1.00 0.00 C ATOM 114 C ARG A 8 -5.101 1.521 -0.690 1.00 0.00 C ATOM 115 O ARG A 8 -4.439 0.486 -0.583 1.00 0.00 O ATOM 116 CB ARG A 8 -4.040 3.689 -0.351 1.00 0.00 C ATOM 117 CG ARG A 8 -3.760 4.932 0.459 1.00 0.00 C ATOM 118 CD ARG A 8 -3.065 5.938 -0.430 1.00 0.00 C ATOM 119 NE ARG A 8 -2.996 7.280 0.132 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.877 8.370 -0.624 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.858 8.257 -1.950 1.00 0.00 N ATOM 122 NH2 ARG A 8 -2.783 9.569 -0.065 1.00 0.00 N ATOM 0 H ARG A 8 -3.401 2.449 1.714 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.908 3.089 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.089 3.214 -0.591 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.494 3.989 -1.295 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.690 5.348 0.847 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.135 4.691 1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.053 5.589 -0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.586 5.983 -1.387 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.041 7.389 1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.934 7.337 -2.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.767 9.090 -2.532 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.802 9.661 0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.692 10.399 -0.651 1.00 0.00 H new ATOM 136 N PRO A 9 -5.973 1.714 -1.686 1.00 0.00 N ATOM 137 CA PRO A 9 -6.087 0.819 -2.822 1.00 0.00 C ATOM 138 C PRO A 9 -5.226 1.280 -3.999 1.00 0.00 C ATOM 139 O PRO A 9 -5.075 0.573 -4.997 1.00 0.00 O ATOM 140 CB PRO A 9 -7.568 0.925 -3.164 1.00 0.00 C ATOM 141 CG PRO A 9 -7.936 2.337 -2.828 1.00 0.00 C ATOM 142 CD PRO A 9 -6.961 2.806 -1.766 1.00 0.00 C ATOM 0 HA PRO A 9 -5.748 -0.194 -2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.748 0.709 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.159 0.214 -2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.878 2.972 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.961 2.392 -2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.492 3.750 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.458 2.966 -0.809 1.00 0.00 H new ATOM 150 N ASP A 10 -4.667 2.479 -3.874 1.00 0.00 N ATOM 151 CA ASP A 10 -3.908 3.097 -4.953 1.00 0.00 C ATOM 152 C ASP A 10 -2.404 2.992 -4.729 1.00 0.00 C ATOM 153 O ASP A 10 -1.623 3.240 -5.647 1.00 0.00 O ATOM 154 CB ASP A 10 -4.296 4.571 -5.087 1.00 0.00 C ATOM 155 CG ASP A 10 -4.085 5.344 -3.801 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.912 5.189 -2.881 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.101 6.110 -3.703 1.00 0.00 O ATOM 0 H ASP A 10 -4.727 3.046 -3.028 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.151 2.559 -5.869 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.708 5.028 -5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.343 4.643 -5.383 1.00 0.00 H new ATOM 162 N TRP A 11 -1.988 2.632 -3.521 1.00 0.00 N ATOM 163 CA TRP A 11 -0.565 2.567 -3.220 1.00 0.00 C ATOM 164 C TRP A 11 -0.113 1.118 -2.970 1.00 0.00 C ATOM 165 O TRP A 11 -0.944 0.231 -2.766 1.00 0.00 O ATOM 166 CB TRP A 11 -0.231 3.506 -2.040 1.00 0.00 C ATOM 167 CG TRP A 11 -0.628 3.048 -0.668 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.304 1.921 -0.311 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.350 3.748 0.544 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.464 1.881 1.046 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.888 2.994 1.596 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.300 4.948 0.836 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.789 3.399 2.923 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.398 5.348 2.151 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.146 4.578 3.180 1.00 0.00 C ATOM 0 H TRP A 11 -2.604 2.385 -2.747 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.003 2.915 -4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.845 3.680 -2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.709 4.467 -2.227 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.661 1.169 -0.999 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.937 1.141 1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.719 5.553 0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.205 2.803 3.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.904 6.272 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.057 4.920 4.200 1.00 0.00 H new ATOM 186 N PRO A 12 1.209 0.854 -3.013 1.00 0.00 N ATOM 187 CA PRO A 12 1.764 -0.487 -2.794 1.00 0.00 C ATOM 188 C PRO A 12 1.855 -0.853 -1.314 1.00 0.00 C ATOM 189 O PRO A 12 1.264 -0.193 -0.466 1.00 0.00 O ATOM 190 CB PRO A 12 3.163 -0.364 -3.376 1.00 0.00 C ATOM 191 CG PRO A 12 3.535 1.053 -3.127 1.00 0.00 C ATOM 192 CD PRO A 12 2.271 1.843 -3.293 1.00 0.00 C ATOM 0 HA PRO A 12 1.145 -1.264 -3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.858 -1.050 -2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.174 -0.598 -4.441 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.946 1.179 -2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.299 1.386 -3.829 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.229 2.684 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.183 2.253 -4.299 1.00 0.00 H new ATOM 200 N CYS A 13 2.608 -1.904 -1.007 1.00 0.00 N ATOM 201 CA CYS A 13 2.798 -2.326 0.374 1.00 0.00 C ATOM 202 C CYS A 13 4.153 -1.860 0.905 1.00 0.00 C ATOM 203 O CYS A 13 4.643 -2.358 1.917 1.00 0.00 O ATOM 204 CB CYS A 13 2.680 -3.843 0.488 1.00 0.00 C ATOM 205 SG CYS A 13 3.972 -4.761 -0.409 1.00 0.00 S ATOM 0 H CYS A 13 3.095 -2.478 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 13 2.017 -1.866 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.717 -4.121 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.704 -4.150 0.112 1.00 0.00 H new ATOM 0 HG CYS A 13 3.787 -6.038 -0.250 1.00 0.00 H new ATOM 210 N TRP A 14 4.747 -0.893 0.218 1.00 0.00 N ATOM 211 CA TRP A 14 6.066 -0.384 0.586 1.00 0.00 C ATOM 212 C TRP A 14 6.131 1.136 0.462 1.00 0.00 C ATOM 213 O TRP A 14 6.586 1.810 1.381 1.00 0.00 O ATOM 214 CB TRP A 14 7.152 -1.043 -0.277 1.00 0.00 C ATOM 215 CG TRP A 14 6.823 -1.089 -1.738 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.129 -2.068 -2.373 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.157 -0.119 -2.738 1.00 0.00 C ATOM 218 NE1 TRP A 14 6.015 -1.779 -3.709 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.637 -0.584 -3.958 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.847 1.094 -2.719 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.779 0.126 -5.147 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.984 1.800 -3.896 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.454 1.314 -5.096 1.00 0.00 C ATOM 0 H TRP A 14 4.336 -0.443 -0.600 1.00 0.00 H new ATOM 0 HA TRP A 14 6.245 -0.639 1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.088 -0.501 -0.142 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.319 -2.059 0.080 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.725 -2.948 -1.895 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.544 -2.359 -4.404 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.266 1.473 -1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.371 -0.247 -6.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.509 2.744 -3.891 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.581 1.889 -6.001 1.00 0.00 H new ATOM 234 N TYR A 15 5.659 1.644 -0.687 1.00 0.00 N ATOM 235 CA TYR A 15 5.606 3.082 -1.008 1.00 0.00 C ATOM 236 C TYR A 15 6.804 3.867 -0.473 1.00 0.00 C ATOM 237 O TYR A 15 6.785 4.413 0.629 1.00 0.00 O ATOM 238 CB TYR A 15 4.279 3.713 -0.561 1.00 0.00 C ATOM 239 CG TYR A 15 3.779 3.232 0.779 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.039 3.933 1.947 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.058 2.055 0.867 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.594 3.469 3.166 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.609 1.585 2.075 1.00 0.00 C ATOM 244 CZ TYR A 15 2.878 2.292 3.227 1.00 0.00 C ATOM 245 OH TYR A 15 2.431 1.829 4.440 1.00 0.00 O ATOM 0 H TYR A 15 5.295 1.055 -1.436 1.00 0.00 H new ATOM 0 HA TYR A 15 5.662 3.147 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.401 4.796 -0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.520 3.504 -1.315 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.598 4.856 1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.845 1.496 -0.032 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.805 4.024 4.068 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.047 0.664 2.123 1.00 0.00 H new ATOM 0 HH TYR A 15 1.943 0.989 4.310 1.00 0.00 H new