USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.612 -0.835 5.423 1.00 0.00 N ATOM 2 CA GLY A 1 -4.275 -0.979 3.980 1.00 0.00 C ATOM 3 C GLY A 1 -5.464 -1.409 3.145 1.00 0.00 C ATOM 4 O GLY A 1 -5.426 -2.449 2.488 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.765 -0.540 5.949 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.357 -0.118 5.536 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.949 -1.746 5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.895 -0.030 3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.474 -1.710 3.869 1.00 0.00 H new ATOM 10 N ALA A 2 -6.523 -0.606 3.170 1.00 0.00 N ATOM 11 CA ALA A 2 -7.730 -0.909 2.410 1.00 0.00 C ATOM 12 C ALA A 2 -8.427 0.367 1.950 1.00 0.00 C ATOM 13 O ALA A 2 -9.649 0.399 1.804 1.00 0.00 O ATOM 14 CB ALA A 2 -8.677 -1.759 3.244 1.00 0.00 C ATOM 0 H ALA A 2 -6.570 0.259 3.708 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.439 -1.471 1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.574 -1.978 2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.184 -2.692 3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.952 -1.216 4.148 1.00 0.00 H new ATOM 20 N ALA A 3 -7.642 1.415 1.723 1.00 0.00 N ATOM 21 CA ALA A 3 -8.185 2.692 1.277 1.00 0.00 C ATOM 22 C ALA A 3 -8.741 2.583 -0.140 1.00 0.00 C ATOM 23 O ALA A 3 -9.830 3.075 -0.430 1.00 0.00 O ATOM 24 CB ALA A 3 -7.118 3.773 1.346 1.00 0.00 C ATOM 0 H ALA A 3 -6.629 1.405 1.841 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.004 2.965 1.943 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.538 4.721 1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.769 3.875 2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.281 3.499 0.704 1.00 0.00 H new ATOM 30 N ILE A 4 -7.981 1.934 -1.016 1.00 0.00 N ATOM 31 CA ILE A 4 -8.393 1.753 -2.403 1.00 0.00 C ATOM 32 C ILE A 4 -8.532 0.273 -2.749 1.00 0.00 C ATOM 33 O ILE A 4 -8.986 -0.077 -3.837 1.00 0.00 O ATOM 34 CB ILE A 4 -7.376 2.397 -3.370 1.00 0.00 C ATOM 35 CG1 ILE A 4 -7.244 3.888 -3.075 1.00 0.00 C ATOM 36 CG2 ILE A 4 -7.797 2.178 -4.817 1.00 0.00 C ATOM 37 CD1 ILE A 4 -8.548 4.633 -3.213 1.00 0.00 C ATOM 0 H ILE A 4 -7.075 1.524 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.361 2.241 -2.515 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.407 1.921 -3.221 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.862 4.020 -2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.510 4.323 -3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.067 2.639 -5.482 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.850 1.109 -5.023 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.775 2.629 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.389 5.688 -2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.920 4.529 -4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.278 4.221 -2.516 1.00 0.00 H new ATOM 49 N GLY A 5 -8.118 -0.590 -1.827 1.00 0.00 N ATOM 50 CA GLY A 5 -8.187 -2.014 -2.074 1.00 0.00 C ATOM 51 C GLY A 5 -6.928 -2.525 -2.749 1.00 0.00 C ATOM 52 O GLY A 5 -6.671 -3.727 -2.771 1.00 0.00 O ATOM 0 H GLY A 5 -7.738 -0.328 -0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.335 -2.541 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.051 -2.234 -2.701 1.00 0.00 H new ATOM 56 N LEU A 6 -6.136 -1.601 -3.298 1.00 0.00 N ATOM 57 CA LEU A 6 -4.895 -1.962 -3.972 1.00 0.00 C ATOM 58 C LEU A 6 -3.731 -1.120 -3.457 1.00 0.00 C ATOM 59 O LEU A 6 -2.733 -0.935 -4.152 1.00 0.00 O ATOM 60 CB LEU A 6 -5.029 -1.788 -5.488 1.00 0.00 C ATOM 61 CG LEU A 6 -6.086 -2.668 -6.165 1.00 0.00 C ATOM 62 CD1 LEU A 6 -7.482 -2.318 -5.671 1.00 0.00 C ATOM 63 CD2 LEU A 6 -6.001 -2.528 -7.677 1.00 0.00 C ATOM 0 H LEU A 6 -6.335 -0.601 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.693 -3.011 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.264 -0.744 -5.697 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.062 -1.995 -5.946 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.887 -3.707 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.214 -2.956 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.536 -2.473 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.698 -1.274 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.758 -3.159 -8.144 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.172 -1.488 -7.956 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.012 -2.836 -8.016 1.00 0.00 H new ATOM 75 N ALA A 7 -3.865 -0.609 -2.236 1.00 0.00 N ATOM 76 CA ALA A 7 -2.823 0.213 -1.632 1.00 0.00 C ATOM 77 C ALA A 7 -2.251 -0.454 -0.386 1.00 0.00 C ATOM 78 O ALA A 7 -2.322 0.092 0.715 1.00 0.00 O ATOM 79 CB ALA A 7 -3.365 1.590 -1.295 1.00 0.00 C ATOM 0 H ALA A 7 -4.685 -0.750 -1.646 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.016 0.322 -2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.575 2.192 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.717 2.075 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.193 1.493 -0.592 1.00 0.00 H new ATOM 85 N TRP A 8 -1.681 -1.635 -0.574 1.00 0.00 N ATOM 86 CA TRP A 8 -1.086 -2.389 0.523 1.00 0.00 C ATOM 87 C TRP A 8 0.326 -2.826 0.164 1.00 0.00 C ATOM 88 O TRP A 8 1.216 -2.876 1.014 1.00 0.00 O ATOM 89 CB TRP A 8 -1.920 -3.630 0.830 1.00 0.00 C ATOM 90 CG TRP A 8 -2.087 -4.513 -0.367 1.00 0.00 C ATOM 91 CD1 TRP A 8 -2.954 -4.337 -1.406 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.309 -5.671 -0.684 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.796 -5.343 -2.327 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.786 -6.171 -1.911 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.265 -6.343 -0.042 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.251 -7.308 -2.508 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.268 -7.468 -0.639 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.225 -7.941 -1.861 1.00 0.00 C ATOM 0 H TRP A 8 -1.617 -2.096 -1.482 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.057 -1.740 1.399 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.445 -4.195 1.632 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.901 -3.325 1.193 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.661 -3.525 -1.491 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.341 -5.456 -3.182 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.118 -5.989 0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.632 -7.678 -3.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.079 -7.992 -0.155 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.214 -8.824 -2.302 1.00 0.00 H new ATOM 109 N ILE A 9 0.511 -3.157 -1.108 1.00 0.00 N ATOM 110 CA ILE A 9 1.795 -3.613 -1.613 1.00 0.00 C ATOM 111 C ILE A 9 2.915 -2.584 -1.407 1.00 0.00 C ATOM 112 O ILE A 9 4.039 -2.969 -1.085 1.00 0.00 O ATOM 113 CB ILE A 9 1.710 -3.986 -3.102 1.00 0.00 C ATOM 114 CG1 ILE A 9 3.064 -4.489 -3.601 1.00 0.00 C ATOM 115 CG2 ILE A 9 1.233 -2.804 -3.930 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.083 -4.785 -5.083 1.00 0.00 C ATOM 0 H ILE A 9 -0.224 -3.116 -1.814 1.00 0.00 H new ATOM 0 HA ILE A 9 2.045 -4.500 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 9 0.981 -4.789 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.826 -3.743 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.332 -5.393 -3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.181 -3.093 -4.980 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.245 -2.496 -3.589 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.931 -1.975 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.073 -5.138 -5.371 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.344 -5.553 -5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.845 -3.878 -5.638 1.00 0.00 H new ATOM 128 N PRO A 10 2.650 -1.264 -1.578 1.00 0.00 N ATOM 129 CA PRO A 10 3.674 -0.229 -1.391 1.00 0.00 C ATOM 130 C PRO A 10 4.555 -0.515 -0.180 1.00 0.00 C ATOM 131 O PRO A 10 5.731 -0.156 -0.150 1.00 0.00 O ATOM 132 CB PRO A 10 2.857 1.059 -1.182 1.00 0.00 C ATOM 133 CG PRO A 10 1.421 0.634 -1.186 1.00 0.00 C ATOM 134 CD PRO A 10 1.372 -0.654 -1.951 1.00 0.00 C ATOM 0 HA PRO A 10 4.359 -0.170 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.120 1.541 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.054 1.780 -1.975 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.052 0.498 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.792 1.390 -1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.522 -1.272 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.294 -0.490 -3.026 1.00 0.00 H new ATOM 142 N TYR A 11 3.974 -1.190 0.807 1.00 0.00 N ATOM 143 CA TYR A 11 4.693 -1.560 2.017 1.00 0.00 C ATOM 144 C TYR A 11 5.971 -2.319 1.674 1.00 0.00 C ATOM 145 O TYR A 11 7.034 -2.056 2.236 1.00 0.00 O ATOM 146 CB TYR A 11 3.798 -2.436 2.896 1.00 0.00 C ATOM 147 CG TYR A 11 2.540 -1.749 3.392 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.262 -0.422 3.071 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.628 -2.432 4.189 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.115 0.198 3.527 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.480 -1.817 4.649 1.00 0.00 C ATOM 152 CZ TYR A 11 0.227 -0.503 4.316 1.00 0.00 C ATOM 153 OH TYR A 11 -0.915 0.111 4.773 1.00 0.00 O ATOM 0 H TYR A 11 3.000 -1.493 0.790 1.00 0.00 H new ATOM 0 HA TYR A 11 4.962 -0.650 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.514 -3.324 2.332 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.375 -2.776 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.955 0.131 2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.821 -3.461 4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.914 1.227 3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.217 -2.363 5.267 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.432 -0.522 5.314 1.00 0.00 H new ATOM 163 N PHE A 12 5.853 -3.265 0.747 1.00 0.00 N ATOM 164 CA PHE A 12 6.995 -4.070 0.323 1.00 0.00 C ATOM 165 C PHE A 12 7.881 -3.314 -0.669 1.00 0.00 C ATOM 166 O PHE A 12 8.896 -3.838 -1.125 1.00 0.00 O ATOM 167 CB PHE A 12 6.517 -5.382 -0.301 1.00 0.00 C ATOM 168 CG PHE A 12 5.723 -6.240 0.643 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.288 -6.702 1.820 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.414 -6.586 0.351 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.561 -7.492 2.691 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.682 -7.376 1.217 1.00 0.00 C ATOM 173 CZ PHE A 12 4.256 -7.831 2.389 1.00 0.00 C ATOM 0 H PHE A 12 4.978 -3.493 0.275 1.00 0.00 H new ATOM 0 HA PHE A 12 7.591 -4.287 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.907 -5.158 -1.176 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.382 -5.945 -0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.308 -6.442 2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.960 -6.234 -0.564 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.013 -7.844 3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.662 -7.638 0.978 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.686 -8.450 3.067 1.00 0.00 H new ATOM 183 N GLY A 13 7.495 -2.084 -1.002 1.00 0.00 N ATOM 184 CA GLY A 13 8.274 -1.291 -1.935 1.00 0.00 C ATOM 185 C GLY A 13 8.869 -0.051 -1.290 1.00 0.00 C ATOM 186 O GLY A 13 8.615 1.065 -1.741 1.00 0.00 O ATOM 0 H GLY A 13 6.658 -1.625 -0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.077 -1.904 -2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.641 -0.993 -2.771 1.00 0.00 H new ATOM 190 N PRO A 14 9.669 -0.217 -0.222 1.00 0.00 N ATOM 191 CA PRO A 14 10.295 0.910 0.477 1.00 0.00 C ATOM 192 C PRO A 14 11.373 1.585 -0.363 1.00 0.00 C ATOM 193 O PRO A 14 12.457 1.035 -0.559 1.00 0.00 O ATOM 194 CB PRO A 14 10.913 0.261 1.718 1.00 0.00 C ATOM 195 CG PRO A 14 11.144 -1.158 1.328 1.00 0.00 C ATOM 196 CD PRO A 14 10.027 -1.513 0.385 1.00 0.00 C ATOM 0 HA PRO A 14 9.576 1.697 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.845 0.751 1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.245 0.332 2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.115 -1.278 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.139 -1.809 2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.349 -2.234 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.182 -1.957 0.911 1.00 0.00 H new ATOM 204 N ALA A 15 11.068 2.781 -0.856 1.00 0.00 N ATOM 205 CA ALA A 15 12.012 3.533 -1.674 1.00 0.00 C ATOM 206 C ALA A 15 12.129 4.973 -1.195 1.00 0.00 C ATOM 207 O ALA A 15 13.053 5.323 -0.461 1.00 0.00 O ATOM 208 CB ALA A 15 11.595 3.485 -3.137 1.00 0.00 C ATOM 0 H ALA A 15 10.175 3.250 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 15 12.994 3.070 -1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 15 12.308 4.050 -3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.576 2.449 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.602 3.921 -3.247 1.00 0.00 H new ATOM 214 N ALA A 16 11.186 5.800 -1.615 1.00 0.00 N ATOM 215 CA ALA A 16 11.171 7.206 -1.236 1.00 0.00 C ATOM 216 C ALA A 16 10.030 7.504 -0.268 1.00 0.00 C ATOM 217 O ALA A 16 10.307 7.669 0.939 1.00 0.00 O ATOM 218 CB ALA A 16 11.060 8.085 -2.472 1.00 0.00 C ATOM 219 OXT ALA A 16 8.870 7.569 -0.726 1.00 0.00 O ATOM 0 H ALA A 16 10.416 5.521 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 16 12.109 7.428 -0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 16 11.050 9.133 -2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 16 11.913 7.902 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.138 7.850 -3.004 1.00 0.00 H new TER 225 ALA A 16