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= -0.415 X(o=-0.42,f=0.029) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.78 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.616 -2.182 -3.346 1.00 0.00 N ATOM 50 CA ARG A 6 2.251 -1.743 -3.589 1.00 0.00 C ATOM 51 C ARG A 6 1.797 -0.764 -2.508 1.00 0.00 C ATOM 52 O ARG A 6 1.826 -1.076 -1.317 1.00 0.00 O ATOM 53 CB ARG A 6 1.306 -2.953 -3.699 1.00 0.00 C ATOM 54 CG ARG A 6 0.288 -3.089 -2.572 1.00 0.00 C ATOM 55 CD ARG A 6 0.836 -3.913 -1.419 1.00 0.00 C ATOM 56 NE ARG A 6 2.289 -3.806 -1.294 1.00 0.00 N ATOM 57 CZ ARG A 6 3.103 -4.848 -1.111 1.00 0.00 C ATOM 58 NH1 ARG A 6 2.614 -6.077 -1.001 1.00 0.00 N ATOM 59 NH2 ARG A 6 4.413 -4.656 -1.031 1.00 0.00 N ATOM 0 HA ARG A 6 2.218 -1.213 -4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.769 -2.889 -4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.908 -3.861 -3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.009 -2.099 -2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.619 -3.556 -2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.370 -3.586 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.563 -4.959 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 6 2.707 -2.877 -1.350 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.607 -6.232 -1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.245 -6.866 -0.861 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.796 -3.714 -1.109 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.037 -5.450 -0.891 1.00 0.00 H new ATOM 73 N ILE A 7 1.384 0.424 -2.936 1.00 0.00 N ATOM 74 CA ILE A 7 0.928 1.457 -2.013 1.00 0.00 C ATOM 75 C ILE A 7 -0.445 1.983 -2.419 1.00 0.00 C ATOM 76 O ILE A 7 -0.589 2.633 -3.455 1.00 0.00 O ATOM 77 CB ILE A 7 1.918 2.638 -1.952 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.360 2.136 -2.078 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.732 3.417 -0.659 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.936 2.312 -3.466 1.00 0.00 C ATOM 0 H ILE A 7 1.356 0.696 -3.919 1.00 0.00 H new ATOM 0 HA ILE A 7 0.866 0.996 -1.027 1.00 0.00 H new ATOM 0 HB ILE A 7 1.715 3.306 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.986 2.668 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.395 1.080 -1.809 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.437 4.247 -0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.714 3.804 -0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.911 2.759 0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.959 1.936 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.332 1.757 -4.184 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.933 3.370 -3.730 1.00 0.00 H new ATOM 92 N HIS A 8 -1.452 1.700 -1.599 1.00 0.00 N ATOM 93 CA HIS A 8 -2.811 2.145 -1.878 1.00 0.00 C ATOM 94 C HIS A 8 -3.421 2.833 -0.660 1.00 0.00 C ATOM 95 O HIS A 8 -3.418 2.284 0.442 1.00 0.00 O ATOM 96 CB HIS A 8 -3.684 0.961 -2.299 1.00 0.00 C ATOM 97 CG HIS A 8 -3.258 0.337 -3.592 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.482 -0.990 -3.896 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.621 0.864 -4.663 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.001 -1.251 -5.098 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.474 -0.142 -5.586 1.00 0.00 N ATOM 0 H HIS A 8 -1.352 1.165 -0.737 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.768 2.864 -2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.660 0.205 -1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.718 1.295 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.290 1.886 -4.772 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.033 -2.208 -5.597 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.030 -0.048 -6.500 1.00 0.00 H new ATOM 110 N ILE A 9 -3.942 4.038 -0.867 1.00 0.00 N ATOM 111 CA ILE A 9 -4.556 4.802 0.213 1.00 0.00 C ATOM 112 C ILE A 9 -5.914 5.353 -0.211 1.00 0.00 C ATOM 113 O ILE A 9 -6.045 5.952 -1.278 1.00 0.00 O ATOM 114 CB ILE A 9 -3.659 5.975 0.661 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.193 5.536 0.724 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.117 6.506 2.010 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.937 4.421 1.716 1.00 0.00 C ATOM 0 H ILE A 9 -3.951 4.507 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.685 4.115 1.050 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.745 6.777 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.877 5.209 -0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.576 6.395 0.988 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.475 7.333 2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.147 6.856 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.059 5.711 2.753 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.878 4.162 1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.221 4.751 2.715 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.527 3.547 1.441 1.00 0.00 H new ATOM 129 N GLY A 10 -6.922 5.146 0.631 1.00 0.00 N ATOM 130 CA GLY A 10 -8.254 5.630 0.321 1.00 0.00 C ATOM 131 C GLY A 10 -9.111 5.808 1.562 1.00 0.00 C ATOM 132 O GLY A 10 -8.620 6.267 2.593 1.00 0.00 O ATOM 0 H GLY A 10 -6.840 4.653 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.178 6.582 -0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.743 4.930 -0.357 1.00 0.00 H new ATOM 136 N PRO A 11 -10.406 5.451 1.496 1.00 0.00 N ATOM 137 CA PRO A 11 -11.318 5.581 2.631 1.00 0.00 C ATOM 138 C PRO A 11 -11.166 4.434 3.623 1.00 0.00 C ATOM 139 O PRO A 11 -11.971 3.502 3.641 1.00 0.00 O ATOM 140 CB PRO A 11 -12.691 5.548 1.971 1.00 0.00 C ATOM 141 CG PRO A 11 -12.511 4.699 0.760 1.00 0.00 C ATOM 142 CD PRO A 11 -11.084 4.894 0.308 1.00 0.00 C ATOM 0 HA PRO A 11 -11.133 6.483 3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.442 5.128 2.640 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.026 6.550 1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.706 3.651 0.988 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.210 4.989 -0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.632 3.953 -0.005 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.024 5.574 -0.542 1.00 0.00 H new ATOM 150 N GLY A 12 -10.123 4.505 4.442 1.00 0.00 N ATOM 151 CA GLY A 12 -9.875 3.461 5.417 1.00 0.00 C ATOM 152 C GLY A 12 -9.107 2.300 4.820 1.00 0.00 C ATOM 153 O GLY A 12 -9.156 1.181 5.330 1.00 0.00 O ATOM 0 H GLY A 12 -9.445 5.267 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.315 3.874 6.256 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.825 3.102 5.814 1.00 0.00 H new ATOM 157 N ARG A 13 -8.394 2.570 3.729 1.00 0.00 N ATOM 158 CA ARG A 13 -7.608 1.547 3.048 1.00 0.00 C ATOM 159 C ARG A 13 -6.121 1.884 3.108 1.00 0.00 C ATOM 160 O ARG A 13 -5.539 2.350 2.128 1.00 0.00 O ATOM 161 CB ARG A 13 -8.057 1.393 1.586 1.00 0.00 C ATOM 162 CG ARG A 13 -9.159 2.356 1.165 1.00 0.00 C ATOM 163 CD ARG A 13 -10.502 1.957 1.755 1.00 0.00 C ATOM 164 NE ARG A 13 -11.122 0.864 1.010 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.111 0.111 1.485 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.596 0.329 2.701 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.616 -0.864 0.742 1.00 0.00 N ATOM 0 H ARG A 13 -8.345 3.493 3.297 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.774 0.600 3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.195 1.539 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.404 0.371 1.430 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.904 3.366 1.487 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.230 2.377 0.077 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.367 1.657 2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.169 2.819 1.756 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.777 0.666 0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.211 1.077 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.354 -0.252 3.059 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.246 -1.036 -0.193 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.374 -1.442 1.105 1.00 0.00 H new ATOM 181 N ALA A 14 -5.511 1.651 4.266 1.00 0.00 N ATOM 182 CA ALA A 14 -4.093 1.936 4.452 1.00 0.00 C ATOM 183 C ALA A 14 -3.233 0.749 4.032 1.00 0.00 C ATOM 184 O ALA A 14 -2.779 -0.029 4.871 1.00 0.00 O ATOM 185 CB ALA A 14 -3.815 2.304 5.901 1.00 0.00 C ATOM 0 H ALA A 14 -5.976 1.266 5.088 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.832 2.782 3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.753 2.514 6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.394 3.188 6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.099 1.474 6.548 1.00 0.00 H new ATOM 191 N PHE A 15 -3.009 0.620 2.729 1.00 0.00 N ATOM 192 CA PHE A 15 -2.199 -0.469 2.196 1.00 0.00 C ATOM 193 C PHE A 15 -0.840 0.043 1.729 1.00 0.00 C ATOM 194 O PHE A 15 -0.529 0.020 0.538 1.00 0.00 O ATOM 195 CB PHE A 15 -2.927 -1.152 1.036 1.00 0.00 C ATOM 196 CG PHE A 15 -4.306 -1.632 1.388 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.491 -2.587 2.374 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.418 -1.127 0.732 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.759 -3.031 2.701 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.688 -1.566 1.054 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.859 -2.518 2.040 1.00 0.00 C ATOM 0 H PHE A 15 -3.377 1.256 2.022 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.039 -1.195 2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.997 -0.455 0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.333 -2.000 0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.634 -2.990 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.290 -0.382 -0.039 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.890 -3.777 3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.546 -1.165 0.535 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.851 -2.861 2.294 1.00 0.00 H new ATOM 211 N TYR A 16 -0.030 0.504 2.678 1.00 0.00 N ATOM 212 CA TYR A 16 1.297 1.021 2.364 1.00 0.00 C ATOM 213 C TYR A 16 2.374 0.015 2.754 1.00 0.00 C ATOM 214 O TYR A 16 2.827 -0.011 3.899 1.00 0.00 O ATOM 215 CB TYR A 16 1.534 2.353 3.083 1.00 0.00 C ATOM 216 CG TYR A 16 2.907 2.948 2.845 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.625 2.661 1.689 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.483 3.799 3.779 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.877 3.208 1.472 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.734 4.349 3.569 1.00 0.00 C ATOM 221 CZ TYR A 16 5.426 4.050 2.414 1.00 0.00 C ATOM 222 OH TYR A 16 6.671 4.596 2.201 1.00 0.00 O ATOM 0 H TYR A 16 -0.270 0.530 3.669 1.00 0.00 H new ATOM 0 HA TYR A 16 1.353 1.187 1.288 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.778 3.068 2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.394 2.206 4.154 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.198 2.000 0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.945 4.035 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.421 2.976 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.167 5.009 4.306 1.00 0.00 H new ATOM 0 HH TYR A 16 6.912 5.167 2.960 1.00 0.00 H new ATOM 232 N THR A 17 2.779 -0.810 1.796 1.00 0.00 N ATOM 233 CA THR A 17 3.803 -1.819 2.038 1.00 0.00 C ATOM 234 C THR A 17 4.825 -1.839 0.908 1.00 0.00 C ATOM 235 O THR A 17 4.509 -2.210 -0.223 1.00 0.00 O ATOM 236 CB THR A 17 3.161 -3.199 2.191 1.00 0.00 C ATOM 237 OG1 THR A 17 2.129 -3.380 1.238 1.00 0.00 O ATOM 238 CG2 THR A 17 2.564 -3.432 3.562 1.00 0.00 C ATOM 0 H THR A 17 2.414 -0.800 0.844 1.00 0.00 H new ATOM 0 HA THR A 17 4.320 -1.563 2.963 1.00 0.00 H new ATOM 0 HB THR A 17 3.970 -3.913 2.038 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.732 -4.269 1.351 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.125 -4.429 3.603 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.345 -3.348 4.318 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.791 -2.687 3.754 1.00 0.00 H new ATOM 246 N THR A 18 6.052 -1.436 1.220 1.00 0.00 N ATOM 247 CA THR A 18 7.124 -1.404 0.232 1.00 0.00 C ATOM 248 C THR A 18 7.878 -2.731 0.201 1.00 0.00 C ATOM 249 O THR A 18 8.024 -3.349 -0.853 1.00 0.00 O ATOM 250 CB THR A 18 8.091 -0.260 0.541 1.00 0.00 C ATOM 251 OG1 THR A 18 8.859 -0.550 1.694 1.00 0.00 O ATOM 252 CG2 THR A 18 7.395 1.063 0.773 1.00 0.00 C ATOM 0 H THR A 18 6.329 -1.126 2.151 1.00 0.00 H new ATOM 0 HA THR A 18 6.678 -1.240 -0.749 1.00 0.00 H new ATOM 0 HB THR A 18 8.724 -0.170 -0.342 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.472 0.193 1.874 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.137 1.832 0.987 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.833 1.340 -0.119 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.713 0.972 1.618 1.00 0.00 H new