USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 8 HIS :FLIP no HD1:sc= -0.474 F(o=-1.5!,f=-0.47) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.74! USER MOD Single : A 17 THR OG1 : rot -36:sc= -1.37 USER MOD Single : A 18 THR OG1 : rot 60:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.461 -2.922 -2.857 1.00 0.00 N ATOM 50 CA ARG A 6 2.132 -2.486 -3.266 1.00 0.00 C ATOM 51 C ARG A 6 1.698 -1.273 -2.458 1.00 0.00 C ATOM 52 O ARG A 6 1.607 -1.329 -1.231 1.00 0.00 O ATOM 53 CB ARG A 6 1.119 -3.620 -3.099 1.00 0.00 C ATOM 54 CG ARG A 6 1.104 -4.223 -1.705 1.00 0.00 C ATOM 55 CD ARG A 6 0.099 -5.359 -1.601 1.00 0.00 C ATOM 56 NE ARG A 6 -0.025 -5.857 -0.233 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.971 -6.704 0.164 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.878 -7.150 -0.697 1.00 0.00 N ATOM 59 NH2 ARG A 6 -1.012 -7.107 1.428 1.00 0.00 N ATOM 0 HA ARG A 6 2.173 -2.208 -4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.123 -3.244 -3.333 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.342 -4.404 -3.822 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.099 -4.592 -1.456 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.859 -3.451 -0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.874 -5.015 -1.951 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.404 -6.174 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 6 0.653 -5.537 0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.852 -6.843 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.601 -7.799 -0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.318 -6.767 2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.737 -7.756 1.733 1.00 0.00 H new ATOM 73 N ILE A 7 1.440 -0.171 -3.151 1.00 0.00 N ATOM 74 CA ILE A 7 1.026 1.061 -2.496 1.00 0.00 C ATOM 75 C ILE A 7 -0.344 1.515 -2.985 1.00 0.00 C ATOM 76 O ILE A 7 -0.505 1.914 -4.140 1.00 0.00 O ATOM 77 CB ILE A 7 2.052 2.183 -2.737 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.466 1.687 -2.413 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.706 3.408 -1.903 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.486 2.043 -3.471 1.00 0.00 C ATOM 0 H ILE A 7 1.510 -0.106 -4.167 1.00 0.00 H new ATOM 0 HA ILE A 7 0.966 0.853 -1.428 1.00 0.00 H new ATOM 0 HB ILE A 7 2.019 2.467 -3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.781 2.109 -1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.444 0.604 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.441 4.192 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.715 3.769 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.713 3.142 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.464 1.661 -3.177 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.194 1.598 -4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.537 3.127 -3.578 1.00 0.00 H new ATOM 92 N HIS A 8 -1.329 1.451 -2.096 1.00 0.00 N ATOM 93 CA HIS A 8 -2.690 1.854 -2.424 1.00 0.00 C ATOM 94 C HIS A 8 -3.396 2.383 -1.179 1.00 0.00 C ATOM 95 O HIS A 8 -3.463 1.703 -0.155 1.00 0.00 O ATOM 96 CB HIS A 8 -3.458 0.666 -3.018 1.00 0.00 C ATOM 97 CG HIS A 8 -4.947 0.840 -3.021 1.00 0.00 C ATOM 98 ND1 HIS A 8 -5.831 0.895 -1.999 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -5.688 0.980 -4.176 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -7.079 1.063 -2.548 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -6.964 1.112 -3.863 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.208 1.122 -1.138 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.657 2.652 -3.165 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.120 0.504 -4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.209 -0.233 -2.454 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.287 0.981 -5.179 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.003 1.142 -1.995 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.731 1.232 -4.525 1.00 0.00 H new ATOM 110 N ILE A 9 -3.917 3.602 -1.270 1.00 0.00 N ATOM 111 CA ILE A 9 -4.611 4.220 -0.146 1.00 0.00 C ATOM 112 C ILE A 9 -6.041 4.602 -0.513 1.00 0.00 C ATOM 113 O ILE A 9 -6.286 5.196 -1.564 1.00 0.00 O ATOM 114 CB ILE A 9 -3.869 5.476 0.349 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.383 5.174 0.546 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.489 5.983 1.642 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.531 5.522 -0.655 1.00 0.00 C ATOM 0 H ILE A 9 -3.872 4.181 -2.109 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.634 3.478 0.652 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.964 6.256 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.020 5.728 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.263 4.114 0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.953 6.871 1.979 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.536 6.234 1.470 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.423 5.208 2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.489 5.281 -0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.868 4.949 -1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.621 6.587 -0.869 1.00 0.00 H new ATOM 129 N GLY A 10 -6.979 4.262 0.363 1.00 0.00 N ATOM 130 CA GLY A 10 -8.374 4.579 0.125 1.00 0.00 C ATOM 131 C GLY A 10 -8.977 5.395 1.253 1.00 0.00 C ATOM 132 O GLY A 10 -8.255 6.083 1.975 1.00 0.00 O ATOM 0 H GLY A 10 -6.797 3.770 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.465 5.132 -0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.939 3.655 0.005 1.00 0.00 H new ATOM 136 N PRO A 11 -10.308 5.339 1.435 1.00 0.00 N ATOM 137 CA PRO A 11 -10.982 6.083 2.495 1.00 0.00 C ATOM 138 C PRO A 11 -10.746 5.468 3.869 1.00 0.00 C ATOM 139 O PRO A 11 -11.625 4.817 4.431 1.00 0.00 O ATOM 140 CB PRO A 11 -12.459 6.009 2.111 1.00 0.00 C ATOM 141 CG PRO A 11 -12.592 4.791 1.257 1.00 0.00 C ATOM 142 CD PRO A 11 -11.245 4.542 0.624 1.00 0.00 C ATOM 0 HA PRO A 11 -10.610 7.104 2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.091 5.938 2.996 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.768 6.903 1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.901 3.934 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.355 4.938 0.493 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.986 3.483 0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.232 4.855 -0.420 1.00 0.00 H new ATOM 150 N GLY A 12 -9.543 5.674 4.400 1.00 0.00 N ATOM 151 CA GLY A 12 -9.201 5.130 5.699 1.00 0.00 C ATOM 152 C GLY A 12 -8.831 3.663 5.625 1.00 0.00 C ATOM 153 O GLY A 12 -8.916 2.943 6.620 1.00 0.00 O ATOM 0 H GLY A 12 -8.800 6.209 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.367 5.693 6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.045 5.257 6.378 1.00 0.00 H new ATOM 157 N ARG A 13 -8.423 3.218 4.440 1.00 0.00 N ATOM 158 CA ARG A 13 -8.042 1.825 4.235 1.00 0.00 C ATOM 159 C ARG A 13 -6.535 1.701 4.032 1.00 0.00 C ATOM 160 O ARG A 13 -6.057 1.570 2.906 1.00 0.00 O ATOM 161 CB ARG A 13 -8.789 1.220 3.034 1.00 0.00 C ATOM 162 CG ARG A 13 -9.816 2.149 2.399 1.00 0.00 C ATOM 163 CD ARG A 13 -10.998 2.397 3.323 1.00 0.00 C ATOM 164 NE ARG A 13 -11.812 1.199 3.511 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.656 0.721 2.598 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.802 1.336 1.432 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.356 -0.376 2.852 1.00 0.00 N ATOM 0 H ARG A 13 -8.348 3.802 3.607 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.321 1.269 5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.060 0.931 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.292 0.308 3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.343 3.099 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.170 1.715 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.634 2.743 4.291 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.617 3.194 2.912 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.729 0.698 4.395 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.266 2.180 1.230 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.450 0.965 0.737 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.248 -0.854 3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.002 -0.742 2.153 1.00 0.00 H new ATOM 181 N ALA A 14 -5.790 1.747 5.132 1.00 0.00 N ATOM 182 CA ALA A 14 -4.335 1.643 5.080 1.00 0.00 C ATOM 183 C ALA A 14 -3.895 0.390 4.327 1.00 0.00 C ATOM 184 O ALA A 14 -4.137 -0.732 4.772 1.00 0.00 O ATOM 185 CB ALA A 14 -3.756 1.646 6.487 1.00 0.00 C ATOM 0 H ALA A 14 -6.170 1.856 6.072 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.955 2.509 4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.670 1.568 6.434 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.029 2.573 6.991 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.154 0.799 7.046 1.00 0.00 H new ATOM 191 N PHE A 15 -3.245 0.592 3.185 1.00 0.00 N ATOM 192 CA PHE A 15 -2.765 -0.517 2.367 1.00 0.00 C ATOM 193 C PHE A 15 -1.457 -0.150 1.674 1.00 0.00 C ATOM 194 O PHE A 15 -1.226 -0.520 0.523 1.00 0.00 O ATOM 195 CB PHE A 15 -3.818 -0.903 1.326 1.00 0.00 C ATOM 196 CG PHE A 15 -4.856 -1.857 1.848 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.520 -3.167 2.152 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.165 -1.444 2.032 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.472 -4.046 2.632 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.121 -2.320 2.510 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.774 -3.623 2.812 1.00 0.00 C ATOM 0 H PHE A 15 -3.038 1.515 2.804 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.583 -1.370 3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.313 0.000 0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.320 -1.354 0.468 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.504 -3.504 2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.442 -0.426 1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.198 -5.064 2.866 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.139 -1.986 2.647 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.519 -4.309 3.188 1.00 0.00 H new ATOM 211 N TYR A 16 -0.607 0.585 2.384 1.00 0.00 N ATOM 212 CA TYR A 16 0.679 1.011 1.844 1.00 0.00 C ATOM 213 C TYR A 16 1.798 0.082 2.313 1.00 0.00 C ATOM 214 O TYR A 16 2.109 0.019 3.502 1.00 0.00 O ATOM 215 CB TYR A 16 0.965 2.457 2.267 1.00 0.00 C ATOM 216 CG TYR A 16 2.413 2.878 2.129 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.099 2.701 0.934 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.092 3.457 3.194 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.419 3.089 0.805 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.412 3.847 3.072 1.00 0.00 C ATOM 221 CZ TYR A 16 5.071 3.661 1.876 1.00 0.00 C ATOM 222 OH TYR A 16 6.385 4.048 1.751 1.00 0.00 O ATOM 0 H TYR A 16 -0.787 0.899 3.338 1.00 0.00 H new ATOM 0 HA TYR A 16 0.637 0.962 0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.347 3.126 1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.660 2.585 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.592 2.253 0.092 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.579 3.605 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.938 2.945 -0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.925 4.295 3.910 1.00 0.00 H new ATOM 0 HH TYR A 16 6.694 4.434 2.597 1.00 0.00 H new ATOM 232 N THR A 17 2.397 -0.637 1.368 1.00 0.00 N ATOM 233 CA THR A 17 3.479 -1.562 1.682 1.00 0.00 C ATOM 234 C THR A 17 4.666 -1.348 0.747 1.00 0.00 C ATOM 235 O THR A 17 4.496 -1.170 -0.459 1.00 0.00 O ATOM 236 CB THR A 17 2.991 -3.009 1.583 1.00 0.00 C ATOM 237 OG1 THR A 17 2.917 -3.421 0.229 1.00 0.00 O ATOM 238 CG2 THR A 17 1.628 -3.227 2.204 1.00 0.00 C ATOM 0 H THR A 17 2.151 -0.596 0.379 1.00 0.00 H new ATOM 0 HA THR A 17 3.803 -1.366 2.704 1.00 0.00 H new ATOM 0 HB THR A 17 3.722 -3.598 2.137 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.620 -2.670 -0.326 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.343 -4.274 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.664 -2.965 3.262 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.894 -2.599 1.700 1.00 0.00 H new ATOM 246 N THR A 18 5.870 -1.368 1.317 1.00 0.00 N ATOM 247 CA THR A 18 7.094 -1.178 0.548 1.00 0.00 C ATOM 248 C THR A 18 8.069 -2.325 0.793 1.00 0.00 C ATOM 249 O THR A 18 9.155 -2.126 1.339 1.00 0.00 O ATOM 250 CB THR A 18 7.750 0.152 0.923 1.00 0.00 C ATOM 251 OG1 THR A 18 8.334 0.077 2.211 1.00 0.00 O ATOM 252 CG2 THR A 18 6.784 1.315 0.925 1.00 0.00 C ATOM 0 H THR A 18 6.022 -1.515 2.315 1.00 0.00 H new ATOM 0 HA THR A 18 6.835 -1.163 -0.511 1.00 0.00 H new ATOM 0 HB THR A 18 8.505 0.328 0.157 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.021 -0.622 2.218 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.314 2.227 1.199 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.352 1.431 -0.069 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.989 1.126 1.646 1.00 0.00 H new