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= -0.731 K(o=-0.73,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= -0.0468 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.800 -3.187 2.690 1.00 0.00 N ATOM 79 CA VAL A 6 -2.363 -1.829 2.971 1.00 0.00 C ATOM 80 C VAL A 6 -3.553 -0.922 3.266 1.00 0.00 C ATOM 81 O VAL A 6 -4.706 -1.343 3.175 1.00 0.00 O ATOM 82 CB VAL A 6 -1.561 -1.225 1.794 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.301 -0.532 2.294 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.206 -2.281 0.762 1.00 0.00 C ATOM 0 HA VAL A 6 -1.716 -1.888 3.846 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.199 -0.484 1.313 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.245 -0.116 1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.575 0.270 2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.329 -1.254 2.813 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.643 -1.821 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.600 -3.057 1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.120 -2.724 0.365 1.00 0.00 H new ATOM 94 N HIS A 7 -3.258 0.318 3.626 1.00 0.00 N ATOM 95 CA HIS A 7 -4.283 1.311 3.912 1.00 0.00 C ATOM 96 C HIS A 7 -5.016 1.739 2.635 1.00 0.00 C ATOM 97 O HIS A 7 -6.210 1.488 2.492 1.00 0.00 O ATOM 98 CB HIS A 7 -3.637 2.510 4.616 1.00 0.00 C ATOM 99 CG HIS A 7 -4.558 3.648 4.922 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.343 3.707 6.049 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.776 4.800 4.252 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.007 4.846 6.059 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.682 5.529 4.980 1.00 0.00 N ATOM 0 H HIS A 7 -2.304 0.664 3.728 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.032 0.873 4.571 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.191 2.165 5.549 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.824 2.881 3.992 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.322 5.093 3.317 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.700 5.165 6.823 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.044 6.448 4.728 1.00 0.00 H new ATOM 112 N ARG A 8 -4.310 2.393 1.714 1.00 0.00 N ATOM 113 CA ARG A 8 -4.922 2.821 0.460 1.00 0.00 C ATOM 114 C ARG A 8 -5.022 1.652 -0.509 1.00 0.00 C ATOM 115 O ARG A 8 -4.249 0.700 -0.425 1.00 0.00 O ATOM 116 CB ARG A 8 -4.116 3.945 -0.201 1.00 0.00 C ATOM 117 CG ARG A 8 -3.709 5.042 0.752 1.00 0.00 C ATOM 118 CD ARG A 8 -3.390 6.338 0.026 1.00 0.00 C ATOM 119 NE ARG A 8 -2.379 6.178 -1.028 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.159 7.081 -1.992 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.874 8.199 -2.032 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.217 6.874 -2.911 1.00 0.00 N ATOM 0 H ARG A 8 -3.324 2.636 1.812 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.919 3.193 0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.221 3.520 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.707 4.378 -1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.512 5.216 1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.837 4.722 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.305 6.735 -0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.039 7.075 0.749 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.812 5.330 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.592 8.371 -1.328 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.706 8.886 -2.767 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.657 6.022 -2.884 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.056 7.567 -3.642 1.00 0.00 H new ATOM 136 N PRO A 9 -5.977 1.710 -1.441 1.00 0.00 N ATOM 137 CA PRO A 9 -6.101 0.722 -2.493 1.00 0.00 C ATOM 138 C PRO A 9 -5.294 1.109 -3.735 1.00 0.00 C ATOM 139 O PRO A 9 -5.071 0.293 -4.628 1.00 0.00 O ATOM 140 CB PRO A 9 -7.606 0.721 -2.791 1.00 0.00 C ATOM 141 CG PRO A 9 -8.141 2.028 -2.277 1.00 0.00 C ATOM 142 CD PRO A 9 -7.027 2.726 -1.536 1.00 0.00 C ATOM 0 HA PRO A 9 -5.716 -0.255 -2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.790 0.620 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.098 -0.120 -2.302 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.496 2.646 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.991 1.859 -1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.681 3.609 -2.074 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.351 3.060 -0.550 1.00 0.00 H new ATOM 150 N ASP A 10 -4.847 2.360 -3.776 1.00 0.00 N ATOM 151 CA ASP A 10 -4.135 2.889 -4.933 1.00 0.00 C ATOM 152 C ASP A 10 -2.630 2.837 -4.739 1.00 0.00 C ATOM 153 O ASP A 10 -1.873 3.119 -5.669 1.00 0.00 O ATOM 154 CB ASP A 10 -4.551 4.332 -5.208 1.00 0.00 C ATOM 155 CG ASP A 10 -5.984 4.447 -5.675 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.215 4.426 -6.901 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.881 4.563 -4.819 1.00 0.00 O ATOM 0 H ASP A 10 -4.967 3.030 -3.016 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.399 2.260 -5.783 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.420 4.923 -4.301 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.891 4.758 -5.964 1.00 0.00 H new ATOM 162 N TRP A 11 -2.187 2.499 -3.536 1.00 0.00 N ATOM 163 CA TRP A 11 -0.762 2.435 -3.273 1.00 0.00 C ATOM 164 C TRP A 11 -0.327 0.996 -2.969 1.00 0.00 C ATOM 165 O TRP A 11 -1.164 0.136 -2.688 1.00 0.00 O ATOM 166 CB TRP A 11 -0.392 3.430 -2.154 1.00 0.00 C ATOM 167 CG TRP A 11 -0.717 3.031 -0.742 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.345 1.907 -0.299 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.409 3.798 0.423 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.446 1.936 1.062 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.871 3.080 1.532 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.219 5.026 0.630 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.723 3.544 2.833 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.367 5.487 1.919 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.101 4.745 3.007 1.00 0.00 C ATOM 0 H TRP A 11 -2.784 2.269 -2.741 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.211 2.734 -4.165 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.680 3.620 -2.213 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.895 4.374 -2.362 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.709 1.110 -0.931 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.883 1.216 1.637 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.583 5.605 -0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.087 2.975 3.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.852 6.436 2.092 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.033 5.131 4.007 1.00 0.00 H new ATOM 186 N PRO A 12 0.980 0.706 -3.065 1.00 0.00 N ATOM 187 CA PRO A 12 1.519 -0.633 -2.803 1.00 0.00 C ATOM 188 C PRO A 12 1.641 -0.934 -1.313 1.00 0.00 C ATOM 189 O PRO A 12 1.113 -0.207 -0.480 1.00 0.00 O ATOM 190 CB PRO A 12 2.907 -0.567 -3.426 1.00 0.00 C ATOM 191 CG PRO A 12 3.301 0.860 -3.279 1.00 0.00 C ATOM 192 CD PRO A 12 2.038 1.656 -3.454 1.00 0.00 C ATOM 0 HA PRO A 12 0.875 -1.416 -3.205 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.606 -1.229 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.889 -0.870 -4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.746 1.044 -2.301 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.045 1.139 -4.025 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.032 2.545 -2.823 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.916 1.995 -4.483 1.00 0.00 H new ATOM 200 N CYS A 13 2.360 -2.000 -0.981 1.00 0.00 N ATOM 201 CA CYS A 13 2.563 -2.378 0.412 1.00 0.00 C ATOM 202 C CYS A 13 3.890 -1.828 0.944 1.00 0.00 C ATOM 203 O CYS A 13 4.306 -2.152 2.054 1.00 0.00 O ATOM 204 CB CYS A 13 2.517 -3.901 0.554 1.00 0.00 C ATOM 205 SG CYS A 13 3.770 -4.769 -0.444 1.00 0.00 S ATOM 0 H CYS A 13 2.811 -2.617 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 13 1.759 -1.943 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.655 -4.163 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.527 -4.254 0.265 1.00 0.00 H new ATOM 0 HG CYS A 13 3.659 -6.051 -0.261 1.00 0.00 H new ATOM 210 N TRP A 14 4.530 -0.967 0.157 1.00 0.00 N ATOM 211 CA TRP A 14 5.852 -0.444 0.495 1.00 0.00 C ATOM 212 C TRP A 14 5.923 1.070 0.300 1.00 0.00 C ATOM 213 O TRP A 14 6.308 1.787 1.217 1.00 0.00 O ATOM 214 CB TRP A 14 6.927 -1.156 -0.340 1.00 0.00 C ATOM 215 CG TRP A 14 6.574 -1.301 -1.795 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.851 -2.306 -2.353 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.915 -0.411 -2.866 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.726 -2.112 -3.705 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.368 -0.951 -4.046 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.627 0.785 -2.940 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.509 -0.330 -5.282 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.765 1.402 -4.162 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.207 0.845 -5.320 1.00 0.00 C ATOM 0 H TRP A 14 4.153 -0.615 -0.723 1.00 0.00 H new ATOM 0 HA TRP A 14 6.037 -0.642 1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.863 -0.603 -0.257 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.103 -2.146 0.081 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.433 -3.140 -1.809 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.235 -2.731 -4.351 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.063 1.220 -2.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.084 -0.759 -6.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.312 2.331 -4.230 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.331 1.355 -6.264 1.00 0.00 H new ATOM 234 N TYR A 15 5.521 1.523 -0.898 1.00 0.00 N ATOM 235 CA TYR A 15 5.504 2.947 -1.293 1.00 0.00 C ATOM 236 C TYR A 15 6.704 3.733 -0.762 1.00 0.00 C ATOM 237 O TYR A 15 6.668 4.321 0.319 1.00 0.00 O ATOM 238 CB TYR A 15 4.178 3.635 -0.912 1.00 0.00 C ATOM 239 CG TYR A 15 3.662 3.270 0.459 1.00 0.00 C ATOM 240 CD1 TYR A 15 2.914 2.122 0.632 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.937 4.051 1.573 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.457 1.749 1.872 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.479 3.690 2.822 1.00 0.00 C ATOM 244 CZ TYR A 15 2.740 2.537 2.968 1.00 0.00 C ATOM 245 OH TYR A 15 2.286 2.172 4.213 1.00 0.00 O ATOM 0 H TYR A 15 5.192 0.901 -1.636 1.00 0.00 H new ATOM 0 HA TYR A 15 5.585 2.951 -2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.315 4.715 -0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.422 3.376 -1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.684 1.506 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.518 4.954 1.460 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.879 0.844 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.698 4.307 3.681 1.00 0.00 H new ATOM 0 HH TYR A 15 2.574 2.836 4.874 1.00 0.00 H new