USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -157:sc= 0 (180deg=-0.476) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.249 5.034 -9.615 1.00 0.00 N ATOM 2 CA GLY A 1 -6.071 5.874 -9.261 1.00 0.00 C ATOM 3 C GLY A 1 -5.972 6.133 -7.771 1.00 0.00 C ATOM 4 O GLY A 1 -6.873 6.722 -7.174 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.080 4.566 -10.528 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.396 4.314 -8.879 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.095 5.635 -9.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.161 5.381 -9.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.135 6.826 -9.789 1.00 0.00 H new ATOM 10 N ALA A 2 -4.873 5.690 -7.168 1.00 0.00 N ATOM 11 CA ALA A 2 -4.658 5.876 -5.738 1.00 0.00 C ATOM 12 C ALA A 2 -5.770 5.224 -4.921 1.00 0.00 C ATOM 13 O ALA A 2 -6.046 5.632 -3.794 1.00 0.00 O ATOM 14 CB ALA A 2 -4.560 7.359 -5.409 1.00 0.00 C ATOM 0 H ALA A 2 -4.118 5.200 -7.648 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.719 5.391 -5.473 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.400 7.484 -4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.725 7.798 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.485 7.858 -5.698 1.00 0.00 H new ATOM 20 N ALA A 3 -6.406 4.209 -5.499 1.00 0.00 N ATOM 21 CA ALA A 3 -7.487 3.501 -4.824 1.00 0.00 C ATOM 22 C ALA A 3 -8.000 2.346 -5.677 1.00 0.00 C ATOM 23 O ALA A 3 -9.200 2.076 -5.719 1.00 0.00 O ATOM 24 CB ALA A 3 -8.622 4.461 -4.494 1.00 0.00 C ATOM 0 H ALA A 3 -6.191 3.859 -6.433 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.095 3.088 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.422 3.919 -3.990 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.252 5.251 -3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.005 4.901 -5.414 1.00 0.00 H new ATOM 30 N ILE A 4 -7.082 1.669 -6.360 1.00 0.00 N ATOM 31 CA ILE A 4 -7.430 0.553 -7.213 1.00 0.00 C ATOM 32 C ILE A 4 -7.523 -0.756 -6.430 1.00 0.00 C ATOM 33 O ILE A 4 -7.697 -1.825 -7.017 1.00 0.00 O ATOM 34 CB ILE A 4 -6.392 0.397 -8.335 1.00 0.00 C ATOM 35 CG1 ILE A 4 -4.989 0.218 -7.752 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.438 1.594 -9.273 1.00 0.00 C ATOM 37 CD1 ILE A 4 -3.919 0.026 -8.806 1.00 0.00 C ATOM 0 H ILE A 4 -6.085 1.881 -6.334 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.410 0.767 -7.639 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.637 -0.497 -8.909 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.741 1.091 -7.148 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.989 -0.643 -7.084 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.696 1.467 -10.062 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.431 1.670 -9.717 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.220 2.504 -8.713 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.950 -0.095 -8.323 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.144 -0.863 -9.395 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.892 0.897 -9.460 1.00 0.00 H new ATOM 49 N GLY A 5 -7.413 -0.672 -5.106 1.00 0.00 N ATOM 50 CA GLY A 5 -7.493 -1.864 -4.281 1.00 0.00 C ATOM 51 C GLY A 5 -6.134 -2.328 -3.786 1.00 0.00 C ATOM 52 O GLY A 5 -6.051 -3.168 -2.891 1.00 0.00 O ATOM 0 H GLY A 5 -7.270 0.197 -4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.138 -1.666 -3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.960 -2.666 -4.853 1.00 0.00 H new ATOM 56 N LEU A 6 -5.069 -1.784 -4.368 1.00 0.00 N ATOM 57 CA LEU A 6 -3.713 -2.153 -3.974 1.00 0.00 C ATOM 58 C LEU A 6 -3.056 -1.042 -3.162 1.00 0.00 C ATOM 59 O LEU A 6 -2.032 -0.486 -3.561 1.00 0.00 O ATOM 60 CB LEU A 6 -2.864 -2.478 -5.207 1.00 0.00 C ATOM 61 CG LEU A 6 -3.304 -3.714 -5.995 1.00 0.00 C ATOM 62 CD1 LEU A 6 -4.729 -3.554 -6.504 1.00 0.00 C ATOM 63 CD2 LEU A 6 -2.350 -3.971 -7.151 1.00 0.00 C ATOM 0 H LEU A 6 -5.118 -1.088 -5.112 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.778 -3.042 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.878 -1.617 -5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.831 -2.618 -4.890 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.279 -4.573 -5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.019 -4.445 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.404 -3.419 -5.659 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.786 -2.683 -7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.676 -4.853 -7.702 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.345 -3.108 -7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.345 -4.136 -6.763 1.00 0.00 H new ATOM 75 N ALA A 7 -3.652 -0.727 -2.017 1.00 0.00 N ATOM 76 CA ALA A 7 -3.127 0.313 -1.140 1.00 0.00 C ATOM 77 C ALA A 7 -2.403 -0.295 0.057 1.00 0.00 C ATOM 78 O ALA A 7 -2.320 0.314 1.123 1.00 0.00 O ATOM 79 CB ALA A 7 -4.250 1.217 -0.665 1.00 0.00 C ATOM 0 H ALA A 7 -4.500 -1.178 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.410 0.905 -1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.844 1.989 -0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.729 1.685 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.985 0.627 -0.117 1.00 0.00 H new ATOM 85 N TRP A 8 -1.882 -1.500 -0.132 1.00 0.00 N ATOM 86 CA TRP A 8 -1.162 -2.205 0.923 1.00 0.00 C ATOM 87 C TRP A 8 0.182 -2.698 0.407 1.00 0.00 C ATOM 88 O TRP A 8 1.181 -2.693 1.125 1.00 0.00 O ATOM 89 CB TRP A 8 -1.972 -3.406 1.404 1.00 0.00 C ATOM 90 CG TRP A 8 -2.308 -4.345 0.289 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.303 -4.202 -0.634 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.595 -5.532 -0.070 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.283 -5.254 -1.516 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.237 -6.081 -1.196 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.485 -6.193 0.460 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.803 -7.257 -1.802 1.00 0.00 C ATOM 97 CZ3 TRP A 8 -0.050 -7.357 -0.144 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.709 -7.879 -1.265 1.00 0.00 C ATOM 0 H TRP A 8 -1.945 -2.013 -1.011 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.006 -1.511 1.749 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.408 -3.940 2.169 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.892 -3.057 1.873 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.004 -3.381 -0.666 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.939 -5.397 -2.284 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.025 -5.801 1.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.311 -7.663 -2.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.811 -7.873 0.254 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.346 -8.791 -1.715 1.00 0.00 H new ATOM 109 N ILE A 9 0.182 -3.139 -0.846 1.00 0.00 N ATOM 110 CA ILE A 9 1.381 -3.658 -1.483 1.00 0.00 C ATOM 111 C ILE A 9 2.557 -2.677 -1.418 1.00 0.00 C ATOM 112 O ILE A 9 3.691 -3.102 -1.191 1.00 0.00 O ATOM 113 CB ILE A 9 1.114 -4.055 -2.948 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.391 -4.595 -3.593 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.563 -2.878 -3.735 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.226 -4.922 -5.060 1.00 0.00 C ATOM 0 H ILE A 9 -0.645 -3.146 -1.443 1.00 0.00 H new ATOM 0 HA ILE A 9 1.659 -4.548 -0.918 1.00 0.00 H new ATOM 0 HB ILE A 9 0.363 -4.845 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.187 -3.859 -3.479 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.708 -5.492 -3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.382 -3.182 -4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.373 -2.546 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.284 -2.060 -3.719 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.168 -5.300 -5.457 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.452 -5.680 -5.179 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.939 -4.022 -5.603 1.00 0.00 H new ATOM 128 N PRO A 10 2.333 -1.353 -1.601 1.00 0.00 N ATOM 129 CA PRO A 10 3.412 -0.360 -1.539 1.00 0.00 C ATOM 130 C PRO A 10 4.373 -0.636 -0.390 1.00 0.00 C ATOM 131 O PRO A 10 5.560 -0.320 -0.466 1.00 0.00 O ATOM 132 CB PRO A 10 2.670 0.972 -1.318 1.00 0.00 C ATOM 133 CG PRO A 10 1.232 0.604 -1.140 1.00 0.00 C ATOM 134 CD PRO A 10 1.050 -0.696 -1.864 1.00 0.00 C ATOM 0 HA PRO A 10 4.028 -0.367 -2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.053 1.494 -0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.802 1.640 -2.169 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.983 0.502 -0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.578 1.374 -1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.208 -1.268 -1.476 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.873 -0.552 -2.930 1.00 0.00 H new ATOM 142 N TYR A 11 3.848 -1.249 0.666 1.00 0.00 N ATOM 143 CA TYR A 11 4.649 -1.600 1.832 1.00 0.00 C ATOM 144 C TYR A 11 5.936 -2.299 1.411 1.00 0.00 C ATOM 145 O TYR A 11 7.018 -1.983 1.901 1.00 0.00 O ATOM 146 CB TYR A 11 3.843 -2.512 2.757 1.00 0.00 C ATOM 147 CG TYR A 11 2.591 -1.878 3.331 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.239 -0.564 3.029 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.758 -2.598 4.180 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.095 0.007 3.556 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.615 -2.031 4.710 1.00 0.00 C ATOM 152 CZ TYR A 11 0.288 -0.730 4.394 1.00 0.00 C ATOM 153 OH TYR A 11 -0.850 -0.164 4.920 1.00 0.00 O ATOM 0 H TYR A 11 2.866 -1.514 0.737 1.00 0.00 H new ATOM 0 HA TYR A 11 4.910 -0.684 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.561 -3.409 2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.483 -2.831 3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.870 0.018 2.373 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.009 -3.618 4.430 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.836 1.026 3.311 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.020 -2.605 5.369 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.307 -0.817 5.490 1.00 0.00 H new ATOM 163 N PHE A 12 5.803 -3.251 0.494 1.00 0.00 N ATOM 164 CA PHE A 12 6.954 -3.999 -0.002 1.00 0.00 C ATOM 165 C PHE A 12 7.780 -3.150 -0.965 1.00 0.00 C ATOM 166 O PHE A 12 8.989 -3.344 -1.095 1.00 0.00 O ATOM 167 CB PHE A 12 6.497 -5.283 -0.698 1.00 0.00 C ATOM 168 CG PHE A 12 5.756 -6.226 0.207 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.365 -6.738 1.342 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.454 -6.601 -0.077 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.689 -7.606 2.177 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.772 -7.470 0.754 1.00 0.00 C ATOM 173 CZ PHE A 12 4.390 -7.973 1.882 1.00 0.00 C ATOM 0 H PHE A 12 4.912 -3.523 0.079 1.00 0.00 H new ATOM 0 HA PHE A 12 7.579 -4.262 0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.856 -5.022 -1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.368 -5.795 -1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.381 -6.455 1.576 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.966 -6.210 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.175 -7.997 3.059 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.757 -7.755 0.521 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.859 -8.652 2.532 1.00 0.00 H new ATOM 183 N GLY A 13 7.121 -2.213 -1.638 1.00 0.00 N ATOM 184 CA GLY A 13 7.813 -1.351 -2.579 1.00 0.00 C ATOM 185 C GLY A 13 8.758 -0.380 -1.893 1.00 0.00 C ATOM 186 O GLY A 13 9.745 -0.800 -1.287 1.00 0.00 O ATOM 0 H GLY A 13 6.121 -2.035 -1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.376 -1.965 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.080 -0.791 -3.160 1.00 0.00 H new ATOM 190 N PRO A 14 8.487 0.936 -1.968 1.00 0.00 N ATOM 191 CA PRO A 14 9.338 1.953 -1.340 1.00 0.00 C ATOM 192 C PRO A 14 9.428 1.780 0.173 1.00 0.00 C ATOM 193 O PRO A 14 10.504 1.528 0.716 1.00 0.00 O ATOM 194 CB PRO A 14 8.654 3.280 -1.689 1.00 0.00 C ATOM 195 CG PRO A 14 7.260 2.916 -2.074 1.00 0.00 C ATOM 196 CD PRO A 14 7.337 1.538 -2.665 1.00 0.00 C ATOM 0 HA PRO A 14 10.366 1.890 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.662 3.962 -0.839 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.169 3.784 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.600 2.932 -1.207 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.857 3.627 -2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.421 0.974 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.492 1.571 -3.743 1.00 0.00 H new ATOM 204 N ALA A 15 8.292 1.922 0.850 1.00 0.00 N ATOM 205 CA ALA A 15 8.245 1.783 2.301 1.00 0.00 C ATOM 206 C ALA A 15 9.171 2.788 2.979 1.00 0.00 C ATOM 207 O ALA A 15 10.242 2.430 3.467 1.00 0.00 O ATOM 208 CB ALA A 15 8.609 0.363 2.709 1.00 0.00 C ATOM 0 H ALA A 15 7.393 2.133 0.417 1.00 0.00 H new ATOM 0 HA ALA A 15 7.226 1.991 2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.570 0.275 3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.902 -0.336 2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.616 0.132 2.363 1.00 0.00 H new ATOM 214 N ALA A 16 8.751 4.048 3.003 1.00 0.00 N ATOM 215 CA ALA A 16 9.543 5.105 3.620 1.00 0.00 C ATOM 216 C ALA A 16 9.059 5.394 5.037 1.00 0.00 C ATOM 217 O ALA A 16 9.841 5.172 5.984 1.00 0.00 O ATOM 218 CB ALA A 16 9.487 6.368 2.774 1.00 0.00 C ATOM 219 OXT ALA A 16 7.903 5.841 5.188 1.00 0.00 O ATOM 0 H ALA A 16 7.867 4.362 2.603 1.00 0.00 H new ATOM 0 HA ALA A 16 10.577 4.765 3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.083 7.149 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.885 6.159 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.453 6.702 2.687 1.00 0.00 H new TER 225 ALA A 16