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= -1.16 K(o=-1.2,f=-0.023) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.0096 USER MOD Single : A 15 TYR OH : rot -83:sc= 0.00197 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.299 -3.202 3.417 1.00 0.00 N ATOM 79 CA VAL A 6 -1.996 -1.779 3.593 1.00 0.00 C ATOM 80 C VAL A 6 -3.225 -0.957 4.009 1.00 0.00 C ATOM 81 O VAL A 6 -4.174 -1.478 4.598 1.00 0.00 O ATOM 82 CB VAL A 6 -1.383 -1.164 2.312 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.214 -0.267 2.666 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.932 -2.219 1.319 1.00 0.00 C ATOM 0 HA VAL A 6 -1.266 -1.733 4.402 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.170 -0.578 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.207 0.158 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.557 0.537 3.317 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.550 -0.850 3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.510 -1.734 0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.176 -2.854 1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.786 -2.828 1.023 1.00 0.00 H new ATOM 94 N HIS A 7 -3.173 0.337 3.733 1.00 0.00 N ATOM 95 CA HIS A 7 -4.276 1.238 4.030 1.00 0.00 C ATOM 96 C HIS A 7 -5.035 1.624 2.756 1.00 0.00 C ATOM 97 O HIS A 7 -6.188 1.236 2.578 1.00 0.00 O ATOM 98 CB HIS A 7 -3.742 2.493 4.731 1.00 0.00 C ATOM 99 CG HIS A 7 -4.770 3.558 4.966 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.753 3.470 5.926 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.953 4.742 4.346 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.499 4.559 5.886 1.00 0.00 C ATOM 103 NE2 HIS A 7 -6.035 5.351 4.935 1.00 0.00 N ATOM 0 H HIS A 7 -2.369 0.791 3.299 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.974 0.723 4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.312 2.203 5.690 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.933 2.912 4.132 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.359 5.138 3.536 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.346 4.767 6.523 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.416 6.262 4.681 1.00 0.00 H new ATOM 112 N ARG A 8 -4.388 2.384 1.872 1.00 0.00 N ATOM 113 CA ARG A 8 -5.049 2.873 0.665 1.00 0.00 C ATOM 114 C ARG A 8 -5.273 1.743 -0.335 1.00 0.00 C ATOM 115 O ARG A 8 -4.514 0.779 -0.372 1.00 0.00 O ATOM 116 CB ARG A 8 -4.225 3.977 -0.004 1.00 0.00 C ATOM 117 CG ARG A 8 -3.790 5.078 0.938 1.00 0.00 C ATOM 118 CD ARG A 8 -3.646 6.414 0.228 1.00 0.00 C ATOM 119 NE ARG A 8 -3.037 6.295 -1.100 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.909 6.900 -1.474 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.235 7.672 -0.621 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.465 6.748 -2.712 1.00 0.00 N ATOM 0 H ARG A 8 -3.414 2.672 1.969 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.014 3.279 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.340 3.531 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.811 4.415 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.517 5.173 1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.839 4.807 1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.629 6.875 0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.040 7.081 0.841 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.510 5.708 -1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.581 7.805 0.329 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.373 8.130 -0.919 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.985 6.171 -3.373 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.603 7.208 -3.005 1.00 0.00 H new ATOM 136 N PRO A 9 -6.320 1.856 -1.159 1.00 0.00 N ATOM 137 CA PRO A 9 -6.646 0.863 -2.171 1.00 0.00 C ATOM 138 C PRO A 9 -5.999 1.165 -3.519 1.00 0.00 C ATOM 139 O PRO A 9 -6.310 0.530 -4.525 1.00 0.00 O ATOM 140 CB PRO A 9 -8.162 0.983 -2.263 1.00 0.00 C ATOM 141 CG PRO A 9 -8.459 2.418 -1.964 1.00 0.00 C ATOM 142 CD PRO A 9 -7.293 2.961 -1.164 1.00 0.00 C ATOM 0 HA PRO A 9 -6.286 -0.133 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.520 0.705 -3.254 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.654 0.322 -1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.589 2.984 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.388 2.509 -1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.877 3.858 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.595 3.232 -0.152 1.00 0.00 H new ATOM 150 N ASP A 10 -5.115 2.153 -3.535 1.00 0.00 N ATOM 151 CA ASP A 10 -4.433 2.553 -4.756 1.00 0.00 C ATOM 152 C ASP A 10 -2.924 2.377 -4.640 1.00 0.00 C ATOM 153 O ASP A 10 -2.225 2.318 -5.648 1.00 0.00 O ATOM 154 CB ASP A 10 -4.738 4.015 -5.064 1.00 0.00 C ATOM 155 CG ASP A 10 -4.098 4.957 -4.065 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.128 5.654 -4.432 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.551 4.990 -2.902 1.00 0.00 O ATOM 0 H ASP A 10 -4.853 2.694 -2.711 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.795 1.913 -5.560 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.383 4.255 -6.066 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.817 4.167 -5.064 1.00 0.00 H new ATOM 162 N TRP A 11 -2.420 2.301 -3.416 1.00 0.00 N ATOM 163 CA TRP A 11 -0.981 2.245 -3.207 1.00 0.00 C ATOM 164 C TRP A 11 -0.523 0.809 -2.884 1.00 0.00 C ATOM 165 O TRP A 11 -1.344 -0.051 -2.563 1.00 0.00 O ATOM 166 CB TRP A 11 -0.568 3.277 -2.128 1.00 0.00 C ATOM 167 CG TRP A 11 -0.876 2.926 -0.703 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.522 1.827 -0.227 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.535 3.715 0.444 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.598 1.881 1.135 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.995 3.027 1.575 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.119 4.936 0.621 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.819 3.518 2.867 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.293 5.423 1.902 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.172 4.713 3.009 1.00 0.00 C ATOM 0 H TRP A 11 -2.978 2.277 -2.563 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.467 2.519 -4.128 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.506 3.445 -2.212 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.058 4.223 -2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.917 1.029 -0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.035 1.178 1.730 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.483 5.491 -0.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.181 2.973 3.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.796 6.367 2.049 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.017 5.116 3.999 1.00 0.00 H new ATOM 186 N PRO A 12 0.788 0.519 -3.010 1.00 0.00 N ATOM 187 CA PRO A 12 1.341 -0.812 -2.733 1.00 0.00 C ATOM 188 C PRO A 12 1.544 -1.058 -1.241 1.00 0.00 C ATOM 189 O PRO A 12 1.051 -0.309 -0.404 1.00 0.00 O ATOM 190 CB PRO A 12 2.691 -0.771 -3.443 1.00 0.00 C ATOM 191 CG PRO A 12 3.101 0.658 -3.362 1.00 0.00 C ATOM 192 CD PRO A 12 1.832 1.463 -3.444 1.00 0.00 C ATOM 0 HA PRO A 12 0.679 -1.610 -3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.417 -1.422 -2.956 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.607 -1.104 -4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.630 0.859 -2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.779 0.915 -4.176 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.872 2.340 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.651 1.822 -4.457 1.00 0.00 H new ATOM 200 N CYS A 13 2.286 -2.111 -0.906 1.00 0.00 N ATOM 201 CA CYS A 13 2.535 -2.447 0.487 1.00 0.00 C ATOM 202 C CYS A 13 3.893 -1.930 0.945 1.00 0.00 C ATOM 203 O CYS A 13 4.377 -2.295 2.014 1.00 0.00 O ATOM 204 CB CYS A 13 2.452 -3.958 0.696 1.00 0.00 C ATOM 205 SG CYS A 13 3.713 -4.906 -0.219 1.00 0.00 S ATOM 0 H CYS A 13 2.722 -2.741 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 13 1.765 -1.963 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.552 -4.173 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.463 -4.302 0.393 1.00 0.00 H new ATOM 0 HG CYS A 13 3.563 -6.174 0.023 1.00 0.00 H new ATOM 210 N TRP A 14 4.499 -1.066 0.136 1.00 0.00 N ATOM 211 CA TRP A 14 5.836 -0.556 0.422 1.00 0.00 C ATOM 212 C TRP A 14 5.921 0.951 0.173 1.00 0.00 C ATOM 213 O TRP A 14 6.370 1.690 1.043 1.00 0.00 O ATOM 214 CB TRP A 14 6.877 -1.311 -0.417 1.00 0.00 C ATOM 215 CG TRP A 14 6.509 -1.441 -1.862 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.750 -2.422 -2.419 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.867 -0.558 -2.929 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.621 -2.212 -3.766 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.298 -1.073 -4.103 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.618 0.615 -3.006 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.448 -0.451 -5.338 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.764 1.234 -4.229 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.183 0.698 -5.381 1.00 0.00 C ATOM 0 H TRP A 14 4.085 -0.704 -0.723 1.00 0.00 H new ATOM 0 HA TRP A 14 6.049 -0.724 1.478 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.835 -0.796 -0.340 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.016 -2.307 0.004 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.312 -3.247 -1.877 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.104 -2.808 -4.412 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.078 1.031 -2.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.999 -0.862 -6.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.336 2.147 -4.298 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.318 1.204 -6.326 1.00 0.00 H new ATOM 234 N TYR A 15 5.462 1.378 -1.018 1.00 0.00 N ATOM 235 CA TYR A 15 5.441 2.790 -1.447 1.00 0.00 C ATOM 236 C TYR A 15 6.659 3.581 -0.962 1.00 0.00 C ATOM 237 O TYR A 15 6.643 4.216 0.092 1.00 0.00 O ATOM 238 CB TYR A 15 4.124 3.488 -1.063 1.00 0.00 C ATOM 239 CG TYR A 15 3.624 3.162 0.326 1.00 0.00 C ATOM 240 CD1 TYR A 15 2.955 1.975 0.560 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.823 4.026 1.398 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.503 1.645 1.813 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.370 3.705 2.662 1.00 0.00 C ATOM 244 CZ TYR A 15 2.707 2.514 2.866 1.00 0.00 C ATOM 245 OH TYR A 15 2.252 2.191 4.125 1.00 0.00 O ATOM 0 H TYR A 15 5.089 0.741 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 15 5.499 2.773 -2.535 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.262 4.566 -1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.357 3.211 -1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.785 1.293 -0.260 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.339 4.961 1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.990 0.709 1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.534 4.383 3.486 1.00 0.00 H new ATOM 0 HH TYR A 15 1.306 2.433 4.203 1.00 0.00 H new