USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 : no HD1:sc= -0.345 X(o=-0.35,f=-0.077) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.994 -1.895 -3.295 1.00 0.00 N ATOM 50 CA ARG A 6 2.540 -1.960 -3.381 1.00 0.00 C ATOM 51 C ARG A 6 1.884 -0.960 -2.434 1.00 0.00 C ATOM 52 O ARG A 6 1.613 -1.274 -1.274 1.00 0.00 O ATOM 53 CB ARG A 6 2.055 -3.375 -3.061 1.00 0.00 C ATOM 54 CG ARG A 6 0.782 -3.762 -3.795 1.00 0.00 C ATOM 55 CD ARG A 6 0.461 -5.236 -3.612 1.00 0.00 C ATOM 56 NE ARG A 6 1.564 -6.093 -4.039 1.00 0.00 N ATOM 57 CZ ARG A 6 1.637 -7.395 -3.775 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.673 -7.994 -3.086 1.00 0.00 N ATOM 59 NH2 ARG A 6 2.675 -8.101 -4.201 1.00 0.00 N ATOM 0 HA ARG A 6 2.253 -1.702 -4.400 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.841 -4.086 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.885 -3.458 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.049 -3.159 -3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.891 -3.541 -4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.236 -5.431 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.434 -5.486 -4.182 1.00 0.00 H new ATOM 0 HE ARG A 6 2.323 -5.668 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.128 -7.456 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.734 -8.992 -2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.418 -7.646 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.731 -9.099 -3.998 1.00 0.00 H new ATOM 73 N ILE A 7 1.623 0.243 -2.938 1.00 0.00 N ATOM 74 CA ILE A 7 0.990 1.286 -2.138 1.00 0.00 C ATOM 75 C ILE A 7 -0.502 1.373 -2.451 1.00 0.00 C ATOM 76 O ILE A 7 -0.890 1.762 -3.553 1.00 0.00 O ATOM 77 CB ILE A 7 1.632 2.664 -2.390 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.153 2.575 -2.267 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.078 3.694 -1.417 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.882 3.694 -2.979 1.00 0.00 C ATOM 0 H ILE A 7 1.840 0.519 -3.896 1.00 0.00 H new ATOM 0 HA ILE A 7 1.134 1.016 -1.092 1.00 0.00 H new ATOM 0 HB ILE A 7 1.386 2.980 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.426 2.588 -1.212 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.487 1.619 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.542 4.662 -1.608 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.001 3.776 -1.549 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.296 3.383 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.957 3.568 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.639 3.669 -4.041 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.576 4.652 -2.559 1.00 0.00 H new ATOM 92 N HIS A 8 -1.335 1.007 -1.482 1.00 0.00 N ATOM 93 CA HIS A 8 -2.782 1.044 -1.668 1.00 0.00 C ATOM 94 C HIS A 8 -3.464 1.813 -0.541 1.00 0.00 C ATOM 95 O HIS A 8 -3.242 1.535 0.637 1.00 0.00 O ATOM 96 CB HIS A 8 -3.343 -0.377 -1.743 1.00 0.00 C ATOM 97 CG HIS A 8 -3.459 -0.902 -3.140 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.984 -2.142 -3.438 1.00 0.00 N ATOM 99 CD2 HIS A 8 -3.114 -0.347 -4.327 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.956 -2.328 -4.746 1.00 0.00 C ATOM 101 NE2 HIS A 8 -3.433 -1.253 -5.307 1.00 0.00 N ATOM 0 H HIS A 8 -1.035 0.682 -0.563 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.986 1.561 -2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.702 -1.043 -1.166 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.327 -0.396 -1.274 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.671 0.627 -4.474 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.302 -3.209 -5.267 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.289 -1.118 -6.308 1.00 0.00 H new ATOM 110 N ILE A 9 -4.298 2.779 -0.913 1.00 0.00 N ATOM 111 CA ILE A 9 -5.019 3.589 0.063 1.00 0.00 C ATOM 112 C ILE A 9 -6.496 3.699 -0.303 1.00 0.00 C ATOM 113 O ILE A 9 -6.865 4.439 -1.215 1.00 0.00 O ATOM 114 CB ILE A 9 -4.421 5.005 0.171 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.904 4.930 0.354 1.00 0.00 C ATOM 116 CG2 ILE A 9 -5.062 5.765 1.323 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.147 4.771 -0.947 1.00 0.00 C ATOM 0 H ILE A 9 -4.492 3.020 -1.885 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.920 3.088 1.026 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.630 5.542 -0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.561 5.834 0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.666 4.092 1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.629 6.763 1.386 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.136 5.845 1.153 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.881 5.231 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.077 4.725 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.462 3.852 -1.441 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.356 5.622 -1.596 1.00 0.00 H new ATOM 129 N GLY A 10 -7.335 2.957 0.411 1.00 0.00 N ATOM 130 CA GLY A 10 -8.761 2.984 0.142 1.00 0.00 C ATOM 131 C GLY A 10 -9.480 4.085 0.901 1.00 0.00 C ATOM 132 O GLY A 10 -8.914 5.154 1.130 1.00 0.00 O ATOM 0 H GLY A 10 -7.054 2.338 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.922 3.121 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.195 2.021 0.409 1.00 0.00 H new ATOM 136 N PRO A 11 -10.741 3.850 1.306 1.00 0.00 N ATOM 137 CA PRO A 11 -11.537 4.835 2.047 1.00 0.00 C ATOM 138 C PRO A 11 -10.960 5.102 3.433 1.00 0.00 C ATOM 139 O PRO A 11 -11.537 4.708 4.446 1.00 0.00 O ATOM 140 CB PRO A 11 -12.924 4.181 2.158 1.00 0.00 C ATOM 141 CG PRO A 11 -12.916 3.061 1.173 1.00 0.00 C ATOM 142 CD PRO A 11 -11.490 2.607 1.078 1.00 0.00 C ATOM 0 HA PRO A 11 -11.557 5.803 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.105 3.814 3.168 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.715 4.897 1.932 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.564 2.248 1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.286 3.392 0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.255 1.850 1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.267 2.173 0.103 1.00 0.00 H new ATOM 150 N GLY A 12 -9.808 5.760 3.469 1.00 0.00 N ATOM 151 CA GLY A 12 -9.164 6.050 4.734 1.00 0.00 C ATOM 152 C GLY A 12 -8.449 4.834 5.291 1.00 0.00 C ATOM 153 O GLY A 12 -8.206 4.742 6.494 1.00 0.00 O ATOM 0 H GLY A 12 -9.309 6.097 2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.450 6.863 4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.909 6.394 5.451 1.00 0.00 H new ATOM 157 N ARG A 13 -8.114 3.898 4.407 1.00 0.00 N ATOM 158 CA ARG A 13 -7.423 2.676 4.802 1.00 0.00 C ATOM 159 C ARG A 13 -6.023 2.635 4.196 1.00 0.00 C ATOM 160 O ARG A 13 -5.771 1.908 3.235 1.00 0.00 O ATOM 161 CB ARG A 13 -8.218 1.429 4.379 1.00 0.00 C ATOM 162 CG ARG A 13 -9.425 1.719 3.496 1.00 0.00 C ATOM 163 CD ARG A 13 -10.627 2.146 4.322 1.00 0.00 C ATOM 164 NE ARG A 13 -11.268 1.010 4.980 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.506 1.036 5.466 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.238 2.140 5.378 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.015 -0.043 6.045 1.00 0.00 N ATOM 0 H ARG A 13 -8.311 3.964 3.408 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.339 2.676 5.889 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.550 0.751 3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.556 0.908 5.275 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.175 2.504 2.782 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.676 0.830 2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.312 2.870 5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.350 2.648 3.679 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.735 0.146 5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.852 2.974 4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.187 2.154 5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.457 -0.894 6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.964 -0.022 6.417 1.00 0.00 H new ATOM 181 N ALA A 14 -5.118 3.426 4.762 1.00 0.00 N ATOM 182 CA ALA A 14 -3.746 3.486 4.276 1.00 0.00 C ATOM 183 C ALA A 14 -3.076 2.118 4.335 1.00 0.00 C ATOM 184 O ALA A 14 -2.572 1.707 5.380 1.00 0.00 O ATOM 185 CB ALA A 14 -2.948 4.502 5.078 1.00 0.00 C ATOM 0 H ALA A 14 -5.311 4.034 5.558 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.772 3.800 3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.924 4.537 4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.405 5.486 4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.941 4.212 6.129 1.00 0.00 H new ATOM 191 N PHE A 15 -3.070 1.419 3.205 1.00 0.00 N ATOM 192 CA PHE A 15 -2.456 0.099 3.124 1.00 0.00 C ATOM 193 C PHE A 15 -1.137 0.168 2.361 1.00 0.00 C ATOM 194 O PHE A 15 -1.005 -0.389 1.271 1.00 0.00 O ATOM 195 CB PHE A 15 -3.405 -0.892 2.444 1.00 0.00 C ATOM 196 CG PHE A 15 -4.630 -1.212 3.256 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.543 -1.396 4.628 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.868 -1.331 2.645 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.669 -1.692 5.373 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.997 -1.626 3.386 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.897 -1.807 4.752 1.00 0.00 C ATOM 0 H PHE A 15 -3.484 1.745 2.332 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.255 -0.247 4.138 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.714 -0.483 1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.865 -1.816 2.239 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.585 -1.307 5.119 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.952 -1.192 1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.588 -1.833 6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.956 -1.715 2.898 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.778 -2.038 5.333 1.00 0.00 H new ATOM 211 N TYR A 16 -0.164 0.858 2.945 1.00 0.00 N ATOM 212 CA TYR A 16 1.148 1.010 2.329 1.00 0.00 C ATOM 213 C TYR A 16 2.079 -0.121 2.757 1.00 0.00 C ATOM 214 O TYR A 16 2.368 -0.287 3.942 1.00 0.00 O ATOM 215 CB TYR A 16 1.745 2.371 2.705 1.00 0.00 C ATOM 216 CG TYR A 16 3.222 2.512 2.410 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.175 1.955 3.254 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.663 3.208 1.292 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.525 2.086 2.991 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.011 3.345 1.023 1.00 0.00 C ATOM 221 CZ TYR A 16 5.938 2.782 1.875 1.00 0.00 C ATOM 222 OH TYR A 16 7.281 2.916 1.610 1.00 0.00 O ATOM 0 H TYR A 16 -0.260 1.323 3.848 1.00 0.00 H new ATOM 0 HA TYR A 16 1.035 0.962 1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.204 3.151 2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.582 2.544 3.769 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.855 1.411 4.130 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.940 3.649 0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.253 1.645 3.656 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.337 3.890 0.150 1.00 0.00 H new ATOM 0 HH TYR A 16 7.402 3.433 0.786 1.00 0.00 H new ATOM 232 N THR A 17 2.545 -0.896 1.782 1.00 0.00 N ATOM 233 CA THR A 17 3.441 -2.013 2.053 1.00 0.00 C ATOM 234 C THR A 17 4.384 -2.245 0.878 1.00 0.00 C ATOM 235 O THR A 17 3.974 -2.183 -0.281 1.00 0.00 O ATOM 236 CB THR A 17 2.637 -3.283 2.336 1.00 0.00 C ATOM 237 OG1 THR A 17 3.500 -4.380 2.576 1.00 0.00 O ATOM 238 CG2 THR A 17 1.709 -3.667 1.205 1.00 0.00 C ATOM 0 H THR A 17 2.316 -0.770 0.796 1.00 0.00 H new ATOM 0 HA THR A 17 4.036 -1.767 2.933 1.00 0.00 H new ATOM 0 HB THR A 17 2.036 -3.055 3.216 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.967 -5.182 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.169 -4.576 1.470 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.997 -2.860 1.028 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.291 -3.842 0.300 1.00 0.00 H new ATOM 246 N THR A 18 5.649 -2.509 1.185 1.00 0.00 N ATOM 247 CA THR A 18 6.651 -2.746 0.153 1.00 0.00 C ATOM 248 C THR A 18 7.043 -4.220 0.101 1.00 0.00 C ATOM 249 O THR A 18 6.810 -4.899 -0.898 1.00 0.00 O ATOM 250 CB THR A 18 7.885 -1.879 0.408 1.00 0.00 C ATOM 251 OG1 THR A 18 8.649 -2.393 1.485 1.00 0.00 O ATOM 252 CG2 THR A 18 7.543 -0.442 0.736 1.00 0.00 C ATOM 0 H THR A 18 6.005 -2.564 2.139 1.00 0.00 H new ATOM 0 HA THR A 18 6.220 -2.475 -0.811 1.00 0.00 H new ATOM 0 HB THR A 18 8.452 -1.902 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.434 -1.825 1.630 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.461 0.121 0.906 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.995 0.001 -0.096 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.926 -0.411 1.634 1.00 0.00 H new