USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ -112:sc= 0.0734 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0.271 X(o=0.27,f=-0.039) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.475 -2.730 -3.318 1.00 0.00 N ATOM 2 CA CYS A 1 -7.087 -2.259 -1.975 1.00 0.00 C ATOM 3 C CYS A 1 -7.192 -0.735 -1.867 1.00 0.00 C ATOM 4 O CYS A 1 -7.192 -0.051 -2.889 1.00 0.00 O ATOM 5 CB CYS A 1 -5.679 -2.754 -1.624 1.00 0.00 C ATOM 6 SG CYS A 1 -5.191 -2.529 0.106 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.364 -3.266 -3.254 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.608 -1.913 -3.947 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.727 -3.343 -3.700 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.784 -2.678 -1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.613 -3.814 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.960 -2.235 -2.258 1.00 0.00 H new ATOM 13 N ARG A 2 -7.289 -0.213 -0.636 1.00 0.00 N ATOM 14 CA ARG A 2 -7.399 1.210 -0.340 1.00 0.00 C ATOM 15 C ARG A 2 -6.336 2.024 -1.085 1.00 0.00 C ATOM 16 O ARG A 2 -5.165 1.648 -1.119 1.00 0.00 O ATOM 17 CB ARG A 2 -7.309 1.425 1.178 1.00 0.00 C ATOM 18 CG ARG A 2 -7.522 2.898 1.555 1.00 0.00 C ATOM 19 CD ARG A 2 -7.643 3.083 3.071 1.00 0.00 C ATOM 20 NE ARG A 2 -6.418 2.682 3.772 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.250 2.747 5.104 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.218 3.231 5.895 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.104 2.324 5.652 1.00 0.00 N ATOM 0 H ARG A 2 -7.293 -0.793 0.203 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.368 1.567 -0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.057 0.809 1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.334 1.095 1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.689 3.493 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.424 3.271 1.070 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.862 4.127 3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.482 2.495 3.442 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.642 2.330 3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.095 3.555 5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.078 3.275 6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.361 1.954 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.974 2.372 6.662 1.00 0.00 H new ATOM 37 N ALA A 3 -6.772 3.134 -1.692 1.00 0.00 N ATOM 38 CA ALA A 3 -5.953 3.981 -2.544 1.00 0.00 C ATOM 39 C ALA A 3 -5.151 4.999 -1.728 1.00 0.00 C ATOM 40 O ALA A 3 -5.035 4.879 -0.509 1.00 0.00 O ATOM 41 CB ALA A 3 -6.865 4.647 -3.580 1.00 0.00 C ATOM 0 H ALA A 3 -7.730 3.470 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.210 3.376 -3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.270 5.288 -4.230 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.357 3.880 -4.178 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.618 5.247 -3.069 1.00 0.00 H new ATOM 47 N GLY A 4 -4.583 5.998 -2.413 1.00 0.00 N ATOM 48 CA GLY A 4 -3.737 7.019 -1.813 1.00 0.00 C ATOM 49 C GLY A 4 -2.276 6.561 -1.814 1.00 0.00 C ATOM 50 O GLY A 4 -1.938 5.611 -2.522 1.00 0.00 O ATOM 0 H GLY A 4 -4.705 6.116 -3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.833 7.953 -2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.063 7.218 -0.792 1.00 0.00 H new ATOM 54 N PRO A 5 -1.400 7.201 -1.018 1.00 0.00 N ATOM 55 CA PRO A 5 0.026 6.894 -0.964 1.00 0.00 C ATOM 56 C PRO A 5 0.301 5.658 -0.090 1.00 0.00 C ATOM 57 O PRO A 5 1.241 5.640 0.702 1.00 0.00 O ATOM 58 CB PRO A 5 0.665 8.172 -0.411 1.00 0.00 C ATOM 59 CG PRO A 5 -0.405 8.689 0.549 1.00 0.00 C ATOM 60 CD PRO A 5 -1.706 8.350 -0.181 1.00 0.00 C ATOM 0 HA PRO A 5 0.442 6.631 -1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.605 7.967 0.102 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.883 8.891 -1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.347 8.199 1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.307 9.760 0.725 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.503 8.118 0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.048 9.192 -0.782 1.00 0.00 H new ATOM 68 N LEU A 6 -0.513 4.613 -0.269 1.00 0.00 N ATOM 69 CA LEU A 6 -0.433 3.325 0.401 1.00 0.00 C ATOM 70 C LEU A 6 -0.736 2.198 -0.594 1.00 0.00 C ATOM 71 O LEU A 6 -0.287 1.075 -0.381 1.00 0.00 O ATOM 72 CB LEU A 6 -1.414 3.323 1.582 1.00 0.00 C ATOM 73 CG LEU A 6 -1.343 2.062 2.459 1.00 0.00 C ATOM 74 CD1 LEU A 6 -0.002 1.950 3.199 1.00 0.00 C ATOM 75 CD2 LEU A 6 -2.478 2.102 3.486 1.00 0.00 C ATOM 0 H LEU A 6 -1.291 4.653 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 6 0.573 3.156 0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.218 4.196 2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.428 3.428 1.197 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.439 1.195 1.806 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.004 1.045 3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.811 1.906 2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.132 2.819 3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.434 1.211 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.373 2.989 4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.436 2.135 2.968 1.00 0.00 H new ATOM 87 N GLN A 7 -1.485 2.493 -1.672 1.00 0.00 N ATOM 88 CA GLN A 7 -1.877 1.566 -2.728 1.00 0.00 C ATOM 89 C GLN A 7 -0.718 0.651 -3.132 1.00 0.00 C ATOM 90 O GLN A 7 -0.837 -0.569 -3.066 1.00 0.00 O ATOM 91 CB GLN A 7 -2.368 2.385 -3.933 1.00 0.00 C ATOM 92 CG GLN A 7 -2.983 1.534 -5.052 1.00 0.00 C ATOM 93 CD GLN A 7 -4.375 1.018 -4.692 1.00 0.00 C ATOM 94 OE1 GLN A 7 -5.377 1.627 -5.061 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.451 -0.108 -3.982 1.00 0.00 N ATOM 0 H GLN A 7 -1.847 3.433 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.676 0.921 -2.362 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.108 3.109 -3.591 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.531 2.953 -4.340 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.043 2.127 -5.965 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.328 0.689 -5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.598 -0.587 -3.693 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.362 -0.490 -3.728 1.00 0.00 H new ATOM 104 N TRP A 8 0.402 1.265 -3.527 1.00 0.00 N ATOM 105 CA TRP A 8 1.652 0.616 -3.899 1.00 0.00 C ATOM 106 C TRP A 8 2.080 -0.438 -2.869 1.00 0.00 C ATOM 107 O TRP A 8 2.425 -1.562 -3.231 1.00 0.00 O ATOM 108 CB TRP A 8 2.726 1.707 -4.059 1.00 0.00 C ATOM 109 CG TRP A 8 3.051 2.487 -2.816 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.343 3.526 -2.318 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.109 2.235 -1.844 1.00 0.00 C ATOM 112 NE1 TRP A 8 2.866 3.913 -1.100 1.00 0.00 N ATOM 113 CE2 TRP A 8 3.956 3.139 -0.755 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.154 1.293 -1.751 1.00 0.00 C ATOM 115 CZ2 TRP A 8 4.796 3.107 0.368 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.024 1.271 -0.648 1.00 0.00 C ATOM 117 CH2 TRP A 8 5.847 2.177 0.414 1.00 0.00 C ATOM 0 H TRP A 8 0.458 2.281 -3.598 1.00 0.00 H new ATOM 0 HA TRP A 8 1.516 0.082 -4.839 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.641 1.240 -4.423 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.397 2.405 -4.829 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.494 3.985 -2.802 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.495 4.672 -0.529 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.289 0.573 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.636 3.791 1.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.832 0.555 -0.615 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.517 2.157 1.261 1.00 0.00 H new ATOM 128 N LEU A 9 2.050 -0.060 -1.586 1.00 0.00 N ATOM 129 CA LEU A 9 2.487 -0.869 -0.460 1.00 0.00 C ATOM 130 C LEU A 9 1.555 -2.071 -0.317 1.00 0.00 C ATOM 131 O LEU A 9 2.017 -3.203 -0.203 1.00 0.00 O ATOM 132 CB LEU A 9 2.491 0.009 0.807 1.00 0.00 C ATOM 133 CG LEU A 9 3.643 -0.286 1.780 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.614 0.724 2.933 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.553 -1.692 2.366 1.00 0.00 C ATOM 0 H LEU A 9 1.705 0.856 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 9 3.497 -1.247 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.543 1.056 0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.545 -0.127 1.331 1.00 0.00 H new ATOM 0 HG LEU A 9 4.572 -0.207 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.432 0.513 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.725 1.733 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.664 0.645 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.387 -1.856 3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.614 -1.800 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.593 -2.425 1.560 1.00 0.00 H new ATOM 147 N CYS A 10 0.240 -1.825 -0.344 1.00 0.00 N ATOM 148 CA CYS A 10 -0.756 -2.872 -0.200 1.00 0.00 C ATOM 149 C CYS A 10 -0.653 -3.900 -1.325 1.00 0.00 C ATOM 150 O CYS A 10 -0.617 -5.096 -1.056 1.00 0.00 O ATOM 151 CB CYS A 10 -2.164 -2.279 -0.139 1.00 0.00 C ATOM 152 SG CYS A 10 -3.416 -3.534 0.231 1.00 0.00 S ATOM 0 H CYS A 10 -0.155 -0.893 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.558 -3.387 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.196 -1.500 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.398 -1.804 -1.091 1.00 0.00 H new ATOM 157 N GLU A 11 -0.601 -3.446 -2.581 1.00 0.00 N ATOM 158 CA GLU A 11 -0.538 -4.333 -3.733 1.00 0.00 C ATOM 159 C GLU A 11 0.730 -5.191 -3.719 1.00 0.00 C ATOM 160 O GLU A 11 0.657 -6.382 -4.013 1.00 0.00 O ATOM 161 CB GLU A 11 -0.677 -3.533 -5.035 1.00 0.00 C ATOM 162 CG GLU A 11 -2.059 -2.875 -5.168 1.00 0.00 C ATOM 163 CD GLU A 11 -3.193 -3.899 -5.175 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.439 -4.468 -6.261 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.791 -4.099 -4.093 1.00 0.00 O ATOM 0 H GLU A 11 -0.602 -2.455 -2.821 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.379 -5.024 -3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.095 -2.764 -5.071 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.508 -4.194 -5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.208 -2.178 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.094 -2.292 -6.088 1.00 0.00 H new ATOM 172 N LYS A 12 1.879 -4.607 -3.358 1.00 0.00 N ATOM 173 CA LYS A 12 3.124 -5.354 -3.245 1.00 0.00 C ATOM 174 C LYS A 12 3.068 -6.375 -2.103 1.00 0.00 C ATOM 175 O LYS A 12 3.288 -7.563 -2.333 1.00 0.00 O ATOM 176 CB LYS A 12 4.309 -4.394 -3.065 1.00 0.00 C ATOM 177 CG LYS A 12 4.775 -3.821 -4.409 1.00 0.00 C ATOM 178 CD LYS A 12 6.121 -3.094 -4.292 1.00 0.00 C ATOM 179 CE LYS A 12 5.999 -1.763 -3.552 1.00 0.00 C ATOM 180 NZ LYS A 12 7.303 -1.082 -3.476 1.00 0.00 N ATOM 0 H LYS A 12 1.966 -3.614 -3.140 1.00 0.00 H new ATOM 0 HA LYS A 12 3.265 -5.911 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.021 -3.579 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.135 -4.919 -2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.862 -4.628 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.022 -3.130 -4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.833 -3.734 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.524 -2.917 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.279 -1.123 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.615 -1.935 -2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.195 -0.180 -2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.981 -1.686 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.655 -0.899 -4.437 1.00 0.00 H new ATOM 194 N TYR A 13 2.811 -5.910 -0.876 1.00 0.00 N ATOM 195 CA TYR A 13 2.943 -6.710 0.335 1.00 0.00 C ATOM 196 C TYR A 13 1.609 -7.327 0.760 1.00 0.00 C ATOM 197 O TYR A 13 1.502 -8.548 0.846 1.00 0.00 O ATOM 198 CB TYR A 13 3.566 -5.861 1.452 1.00 0.00 C ATOM 199 CG TYR A 13 5.008 -5.470 1.178 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.302 -4.402 0.309 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.060 -6.244 1.704 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.632 -4.118 -0.045 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.393 -5.943 1.372 1.00 0.00 C ATOM 204 CZ TYR A 13 7.679 -4.882 0.494 1.00 0.00 C ATOM 205 OH TYR A 13 8.973 -4.602 0.166 1.00 0.00 O ATOM 0 H TYR A 13 2.502 -4.954 -0.699 1.00 0.00 H new ATOM 0 HA TYR A 13 3.610 -7.547 0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.971 -4.957 1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.519 -6.416 2.389 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.500 -3.797 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.843 -7.071 2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.848 -3.313 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.198 -6.527 1.792 1.00 0.00 H new ATOM 0 HH TYR A 13 9.570 -5.227 0.628 1.00 0.00 H new ATOM 215 N PHE A 14 0.599 -6.496 1.042 1.00 0.00 N ATOM 216 CA PHE A 14 -0.649 -6.936 1.659 1.00 0.00 C ATOM 217 C PHE A 14 -1.692 -7.353 0.611 1.00 0.00 C ATOM 218 O PHE A 14 -2.873 -7.039 0.756 1.00 0.00 O ATOM 219 CB PHE A 14 -1.204 -5.820 2.562 1.00 0.00 C ATOM 220 CG PHE A 14 -0.204 -5.042 3.401 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.887 -5.685 4.018 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.381 -3.655 3.574 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.825 -4.936 4.750 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.548 -2.910 4.317 1.00 0.00 C ATOM 225 CZ PHE A 14 1.656 -3.548 4.899 1.00 0.00 C ATOM 0 H PHE A 14 0.629 -5.495 0.846 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.433 -7.817 2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.740 -5.111 1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.937 -6.264 3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.003 -6.755 3.929 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.235 -3.163 3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.676 -5.427 5.198 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.411 -1.846 4.441 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.377 -2.973 5.460 1.00 0.00 H new ATOM 235 N GLY A 15 -1.268 -8.060 -0.446 1.00 0.00 N ATOM 236 CA GLY A 15 -2.149 -8.544 -1.500 1.00 0.00 C ATOM 237 C GLY A 15 -2.510 -7.444 -2.501 1.00 0.00 C ATOM 238 O GLY A 15 -2.193 -7.553 -3.684 1.00 0.00 O ATOM 0 H GLY A 15 -0.290 -8.311 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.666 -9.367 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.061 -8.942 -1.055 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.196 -6.395 -2.043 1.00 0.00 N TER 245 NH2 A 16