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= -1.12 K(o=-1.1,f=-0.11) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.0141 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.641 -3.336 2.512 1.00 0.00 N ATOM 79 CA VAL A 6 -2.265 -1.965 2.812 1.00 0.00 C ATOM 80 C VAL A 6 -3.499 -1.110 3.104 1.00 0.00 C ATOM 81 O VAL A 6 -4.631 -1.558 2.930 1.00 0.00 O ATOM 82 CB VAL A 6 -1.472 -1.320 1.655 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.219 -0.643 2.186 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.121 -2.339 0.581 1.00 0.00 C ATOM 0 HA VAL A 6 -1.628 -2.003 3.695 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.108 -0.565 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.330 -0.193 1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.499 0.132 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.412 -1.382 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.563 -1.849 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.512 -3.131 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.036 -2.768 0.173 1.00 0.00 H new ATOM 94 N HIS A 7 -3.267 0.121 3.547 1.00 0.00 N ATOM 95 CA HIS A 7 -4.348 1.057 3.856 1.00 0.00 C ATOM 96 C HIS A 7 -5.067 1.527 2.585 1.00 0.00 C ATOM 97 O HIS A 7 -6.249 1.253 2.400 1.00 0.00 O ATOM 98 CB HIS A 7 -3.784 2.256 4.627 1.00 0.00 C ATOM 99 CG HIS A 7 -4.774 3.351 4.886 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.798 3.250 5.800 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.882 4.581 4.338 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.494 4.371 5.802 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.957 5.196 4.923 1.00 0.00 N ATOM 0 H HIS A 7 -2.332 0.499 3.702 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.083 0.541 4.474 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.391 1.906 5.581 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.944 2.668 4.068 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.239 5.002 3.579 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.356 4.578 6.418 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.288 6.138 4.714 1.00 0.00 H new ATOM 112 N ARG A 8 -4.355 2.241 1.715 1.00 0.00 N ATOM 113 CA ARG A 8 -4.957 2.770 0.494 1.00 0.00 C ATOM 114 C ARG A 8 -5.091 1.673 -0.554 1.00 0.00 C ATOM 115 O ARG A 8 -4.340 0.696 -0.536 1.00 0.00 O ATOM 116 CB ARG A 8 -4.124 3.926 -0.064 1.00 0.00 C ATOM 117 CG ARG A 8 -3.740 4.946 0.979 1.00 0.00 C ATOM 118 CD ARG A 8 -3.637 6.345 0.406 1.00 0.00 C ATOM 119 NE ARG A 8 -3.025 6.373 -0.922 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.008 7.164 -1.266 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.411 7.937 -0.361 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.590 7.184 -2.524 1.00 0.00 N ATOM 0 H ARG A 8 -3.367 2.465 1.832 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.950 3.144 0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.219 3.525 -0.520 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.687 4.421 -0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.478 4.938 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.784 4.666 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.633 6.784 0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.052 6.967 1.083 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.401 5.745 -1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.731 7.928 0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.634 8.538 -0.636 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.046 6.597 -3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.813 7.787 -2.794 1.00 0.00 H new ATOM 136 N PRO A 9 -6.060 1.806 -1.469 1.00 0.00 N ATOM 137 CA PRO A 9 -6.266 0.841 -2.536 1.00 0.00 C ATOM 138 C PRO A 9 -5.464 1.189 -3.791 1.00 0.00 C ATOM 139 O PRO A 9 -5.347 0.387 -4.715 1.00 0.00 O ATOM 140 CB PRO A 9 -7.770 0.958 -2.793 1.00 0.00 C ATOM 141 CG PRO A 9 -8.122 2.375 -2.454 1.00 0.00 C ATOM 142 CD PRO A 9 -7.047 2.899 -1.528 1.00 0.00 C ATOM 0 HA PRO A 9 -5.937 -0.164 -2.272 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.010 0.731 -3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.330 0.255 -2.176 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.180 2.983 -3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.099 2.423 -1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.603 3.817 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.448 3.128 -0.541 1.00 0.00 H new ATOM 150 N ASP A 10 -4.906 2.391 -3.806 1.00 0.00 N ATOM 151 CA ASP A 10 -4.197 2.897 -4.970 1.00 0.00 C ATOM 152 C ASP A 10 -2.693 2.753 -4.810 1.00 0.00 C ATOM 153 O ASP A 10 -1.955 2.801 -5.794 1.00 0.00 O ATOM 154 CB ASP A 10 -4.539 4.368 -5.188 1.00 0.00 C ATOM 155 CG ASP A 10 -3.937 5.262 -4.121 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.087 6.110 -4.458 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.305 5.110 -2.936 1.00 0.00 O ATOM 0 H ASP A 10 -4.932 3.038 -3.018 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.511 2.308 -5.832 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.178 4.681 -6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.622 4.490 -5.193 1.00 0.00 H new ATOM 162 N TRP A 11 -2.236 2.582 -3.577 1.00 0.00 N ATOM 163 CA TRP A 11 -0.807 2.511 -3.317 1.00 0.00 C ATOM 164 C TRP A 11 -0.370 1.057 -3.081 1.00 0.00 C ATOM 165 O TRP A 11 -1.207 0.180 -2.859 1.00 0.00 O ATOM 166 CB TRP A 11 -0.429 3.459 -2.153 1.00 0.00 C ATOM 167 CG TRP A 11 -0.754 2.996 -0.759 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.402 1.863 -0.376 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.446 3.704 0.448 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.503 1.817 0.988 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.923 2.934 1.519 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.196 4.915 0.724 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.782 3.334 2.845 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.334 5.311 2.039 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.152 4.522 3.085 1.00 0.00 C ATOM 0 H TRP A 11 -2.827 2.491 -2.751 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.259 2.855 -4.194 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.643 3.648 -2.205 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.929 4.413 -2.318 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.782 1.109 -1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.942 1.068 1.523 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.577 5.530 -0.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.157 2.727 3.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.826 6.246 2.263 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.027 4.858 4.104 1.00 0.00 H new ATOM 186 N PRO A 12 0.940 0.773 -3.181 1.00 0.00 N ATOM 187 CA PRO A 12 1.479 -0.577 -2.978 1.00 0.00 C ATOM 188 C PRO A 12 1.644 -0.929 -1.499 1.00 0.00 C ATOM 189 O PRO A 12 1.151 -0.216 -0.632 1.00 0.00 O ATOM 190 CB PRO A 12 2.842 -0.488 -3.654 1.00 0.00 C ATOM 191 CG PRO A 12 3.260 0.921 -3.434 1.00 0.00 C ATOM 192 CD PRO A 12 2.003 1.740 -3.513 1.00 0.00 C ATOM 0 HA PRO A 12 0.822 -1.350 -3.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.552 -1.188 -3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.777 -0.724 -4.716 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.742 1.038 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.980 1.237 -4.188 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.022 2.573 -2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.863 2.165 -4.507 1.00 0.00 H new ATOM 200 N CYS A 13 2.352 -2.018 -1.216 1.00 0.00 N ATOM 201 CA CYS A 13 2.593 -2.431 0.165 1.00 0.00 C ATOM 202 C CYS A 13 3.966 -1.965 0.649 1.00 0.00 C ATOM 203 O CYS A 13 4.468 -2.436 1.667 1.00 0.00 O ATOM 204 CB CYS A 13 2.484 -3.951 0.301 1.00 0.00 C ATOM 205 SG CYS A 13 3.694 -4.874 -0.701 1.00 0.00 S ATOM 0 H CYS A 13 2.768 -2.629 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 13 1.830 -1.963 0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.614 -4.222 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.479 -4.260 0.014 1.00 0.00 H new ATOM 0 HG CYS A 13 3.525 -6.150 -0.518 1.00 0.00 H new ATOM 210 N TRP A 14 4.564 -1.027 -0.080 1.00 0.00 N ATOM 211 CA TRP A 14 5.899 -0.541 0.248 1.00 0.00 C ATOM 212 C TRP A 14 5.990 0.982 0.121 1.00 0.00 C ATOM 213 O TRP A 14 6.437 1.650 1.050 1.00 0.00 O ATOM 214 CB TRP A 14 6.940 -1.232 -0.640 1.00 0.00 C ATOM 215 CG TRP A 14 6.576 -1.270 -2.095 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.829 -2.220 -2.720 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.933 -0.314 -3.103 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.715 -1.925 -4.056 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.379 -0.757 -4.314 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.669 0.871 -3.096 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.536 -0.054 -5.506 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.817 1.570 -4.274 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.251 1.108 -5.465 1.00 0.00 C ATOM 0 H TRP A 14 4.145 -0.589 -0.901 1.00 0.00 H new ATOM 0 HA TRP A 14 6.107 -0.788 1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.895 -0.718 -0.529 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.084 -2.253 -0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.390 -3.080 -2.236 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.215 -2.487 -4.746 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.115 1.234 -2.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.108 -0.415 -6.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.380 2.491 -4.277 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.382 1.681 -6.371 1.00 0.00 H new ATOM 234 N TYR A 15 5.535 1.499 -1.033 1.00 0.00 N ATOM 235 CA TYR A 15 5.516 2.941 -1.358 1.00 0.00 C ATOM 236 C TYR A 15 6.721 3.699 -0.803 1.00 0.00 C ATOM 237 O TYR A 15 6.655 4.339 0.245 1.00 0.00 O ATOM 238 CB TYR A 15 4.192 3.604 -0.938 1.00 0.00 C ATOM 239 CG TYR A 15 3.689 3.174 0.421 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.922 3.932 1.561 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.004 1.980 0.558 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.484 3.506 2.799 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.562 1.549 1.782 1.00 0.00 C ATOM 244 CZ TYR A 15 2.805 2.311 2.904 1.00 0.00 C ATOM 245 OH TYR A 15 2.365 1.879 4.133 1.00 0.00 O ATOM 0 H TYR A 15 5.162 0.917 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 15 5.590 3.003 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.324 4.686 -0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.431 3.375 -1.684 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.454 4.868 1.478 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.814 1.375 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.672 4.104 3.678 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.025 0.616 1.867 1.00 0.00 H new ATOM 0 HH TYR A 15 1.904 1.020 4.032 1.00 0.00 H new