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+ -147:sc= 0 (180deg=-0.241) USER MOD Single : A 11 TYR OH : rot 30:sc= -0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.317 -2.873 4.457 1.00 0.00 N ATOM 2 CA GLY A 1 -4.008 -1.570 4.652 1.00 0.00 C ATOM 3 C GLY A 1 -5.482 -1.639 4.307 1.00 0.00 C ATOM 4 O GLY A 1 -6.332 -1.220 5.093 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.560 -2.974 5.163 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.001 -3.649 4.569 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.907 -2.909 3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.895 -1.254 5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.528 -0.812 4.033 1.00 0.00 H new ATOM 10 N ALA A 2 -5.787 -2.168 3.127 1.00 0.00 N ATOM 11 CA ALA A 2 -7.169 -2.291 2.678 1.00 0.00 C ATOM 12 C ALA A 2 -7.840 -0.925 2.588 1.00 0.00 C ATOM 13 O ALA A 2 -9.043 -0.796 2.818 1.00 0.00 O ATOM 14 CB ALA A 2 -7.948 -3.203 3.614 1.00 0.00 C ATOM 0 H ALA A 2 -5.096 -2.519 2.464 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.164 -2.731 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.978 -3.286 3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -7.488 -4.191 3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.937 -2.786 4.621 1.00 0.00 H new ATOM 20 N ALA A 3 -7.055 0.093 2.252 1.00 0.00 N ATOM 21 CA ALA A 3 -7.573 1.450 2.132 1.00 0.00 C ATOM 22 C ALA A 3 -8.413 1.607 0.869 1.00 0.00 C ATOM 23 O ALA A 3 -9.584 1.980 0.933 1.00 0.00 O ATOM 24 CB ALA A 3 -6.430 2.454 2.136 1.00 0.00 C ATOM 0 H ALA A 3 -6.058 0.004 2.058 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.215 1.644 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.832 3.463 2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.873 2.367 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.765 2.252 1.296 1.00 0.00 H new ATOM 30 N ILE A 4 -7.807 1.319 -0.278 1.00 0.00 N ATOM 31 CA ILE A 4 -8.499 1.428 -1.557 1.00 0.00 C ATOM 32 C ILE A 4 -8.679 0.058 -2.207 1.00 0.00 C ATOM 33 O ILE A 4 -9.493 -0.104 -3.117 1.00 0.00 O ATOM 34 CB ILE A 4 -7.735 2.355 -2.527 1.00 0.00 C ATOM 35 CG1 ILE A 4 -8.485 2.483 -3.855 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.322 1.833 -2.759 1.00 0.00 C ATOM 37 CD1 ILE A 4 -9.884 3.041 -3.706 1.00 0.00 C ATOM 0 H ILE A 4 -6.838 1.008 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.480 1.856 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.668 3.345 -2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.915 3.127 -4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.542 1.502 -4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.797 2.498 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.788 1.795 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.370 0.832 -3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.357 3.104 -4.686 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.470 2.386 -3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.834 4.035 -3.263 1.00 0.00 H new ATOM 49 N GLY A 5 -7.914 -0.923 -1.740 1.00 0.00 N ATOM 50 CA GLY A 5 -8.004 -2.262 -2.292 1.00 0.00 C ATOM 51 C GLY A 5 -6.701 -2.716 -2.919 1.00 0.00 C ATOM 52 O GLY A 5 -6.491 -3.909 -3.133 1.00 0.00 O ATOM 0 H GLY A 5 -7.233 -0.815 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.287 -2.959 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.795 -2.291 -3.042 1.00 0.00 H new ATOM 56 N LEU A 6 -5.823 -1.761 -3.213 1.00 0.00 N ATOM 57 CA LEU A 6 -4.532 -2.070 -3.819 1.00 0.00 C ATOM 58 C LEU A 6 -3.447 -1.129 -3.302 1.00 0.00 C ATOM 59 O LEU A 6 -2.431 -0.916 -3.965 1.00 0.00 O ATOM 60 CB LEU A 6 -4.624 -1.971 -5.343 1.00 0.00 C ATOM 61 CG LEU A 6 -5.630 -2.923 -5.997 1.00 0.00 C ATOM 62 CD1 LEU A 6 -5.647 -2.722 -7.505 1.00 0.00 C ATOM 63 CD2 LEU A 6 -5.302 -4.370 -5.651 1.00 0.00 C ATOM 0 H LEU A 6 -5.982 -0.768 -3.042 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.265 -3.090 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.889 -0.948 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.637 -2.165 -5.764 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.623 -2.697 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.367 -3.406 -7.955 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.932 -1.695 -7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.655 -2.922 -7.910 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.028 -5.031 -6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.302 -4.612 -6.010 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.341 -4.503 -4.570 1.00 0.00 H new ATOM 75 N ALA A 7 -3.666 -0.570 -2.116 1.00 0.00 N ATOM 76 CA ALA A 7 -2.704 0.345 -1.515 1.00 0.00 C ATOM 77 C ALA A 7 -1.981 -0.311 -0.346 1.00 0.00 C ATOM 78 O ALA A 7 -1.623 0.350 0.630 1.00 0.00 O ATOM 79 CB ALA A 7 -3.401 1.615 -1.056 1.00 0.00 C ATOM 0 H ALA A 7 -4.501 -0.735 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.963 0.602 -2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.671 2.290 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.869 2.102 -1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.163 1.365 -0.318 1.00 0.00 H new ATOM 85 N TRP A 8 -1.765 -1.616 -0.457 1.00 0.00 N ATOM 86 CA TRP A 8 -1.081 -2.371 0.585 1.00 0.00 C ATOM 87 C TRP A 8 0.298 -2.804 0.108 1.00 0.00 C ATOM 88 O TRP A 8 1.260 -2.826 0.877 1.00 0.00 O ATOM 89 CB TRP A 8 -1.883 -3.615 0.958 1.00 0.00 C ATOM 90 CG TRP A 8 -2.114 -4.518 -0.213 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.047 -4.367 -1.197 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.343 -5.671 -0.562 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.934 -5.385 -2.113 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.889 -6.194 -1.749 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.254 -6.320 0.023 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.377 -7.334 -2.362 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.257 -7.447 -0.589 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.305 -7.945 -1.772 1.00 0.00 C ATOM 0 H TRP A 8 -2.054 -2.174 -1.260 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.982 -1.724 1.457 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.355 -4.164 1.738 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.844 -3.313 1.375 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.769 -3.565 -1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.530 -5.517 -2.930 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.181 -5.947 0.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.811 -7.722 -3.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.104 -7.953 -0.149 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.117 -8.829 -2.227 1.00 0.00 H new ATOM 109 N ILE A 9 0.376 -3.163 -1.170 1.00 0.00 N ATOM 110 CA ILE A 9 1.626 -3.619 -1.764 1.00 0.00 C ATOM 111 C ILE A 9 2.769 -2.625 -1.545 1.00 0.00 C ATOM 112 O ILE A 9 3.880 -3.040 -1.217 1.00 0.00 O ATOM 113 CB ILE A 9 1.460 -3.957 -3.267 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.802 -4.366 -3.891 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.829 -2.802 -4.031 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.792 -3.233 -4.076 1.00 0.00 C ATOM 0 H ILE A 9 -0.414 -3.146 -1.815 1.00 0.00 H new ATOM 0 HA ILE A 9 1.896 -4.539 -1.246 1.00 0.00 H new ATOM 0 HB ILE A 9 0.782 -4.807 -3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.260 -5.130 -3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.610 -4.824 -4.862 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.727 -3.073 -5.082 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.155 -2.585 -3.615 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.462 -1.919 -3.944 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.708 -3.620 -4.523 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.360 -2.476 -4.731 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.020 -2.788 -3.108 1.00 0.00 H new ATOM 128 N PRO A 10 2.538 -1.304 -1.706 1.00 0.00 N ATOM 129 CA PRO A 10 3.583 -0.297 -1.501 1.00 0.00 C ATOM 130 C PRO A 10 4.420 -0.596 -0.260 1.00 0.00 C ATOM 131 O PRO A 10 5.598 -0.244 -0.188 1.00 0.00 O ATOM 132 CB PRO A 10 2.802 1.019 -1.328 1.00 0.00 C ATOM 133 CG PRO A 10 1.354 0.643 -1.357 1.00 0.00 C ATOM 134 CD PRO A 10 1.274 -0.669 -2.082 1.00 0.00 C ATOM 0 HA PRO A 10 4.291 -0.267 -2.329 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.060 1.506 -0.388 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.039 1.722 -2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.955 0.554 -0.347 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.764 1.405 -1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.412 -1.257 -1.766 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.190 -0.534 -3.160 1.00 0.00 H new ATOM 142 N TYR A 11 3.800 -1.268 0.708 1.00 0.00 N ATOM 143 CA TYR A 11 4.472 -1.643 1.945 1.00 0.00 C ATOM 144 C TYR A 11 5.768 -2.390 1.653 1.00 0.00 C ATOM 145 O TYR A 11 6.765 -2.226 2.358 1.00 0.00 O ATOM 146 CB TYR A 11 3.548 -2.523 2.791 1.00 0.00 C ATOM 147 CG TYR A 11 2.265 -1.841 3.230 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.995 -0.517 2.893 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.323 -2.528 3.987 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.826 0.096 3.297 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.151 -1.919 4.392 1.00 0.00 C ATOM 152 CZ TYR A 11 -0.093 -0.607 4.047 1.00 0.00 C ATOM 153 OH TYR A 11 -1.258 0.001 4.451 1.00 0.00 O ATOM 0 H TYR A 11 2.826 -1.565 0.656 1.00 0.00 H new ATOM 0 HA TYR A 11 4.714 -0.733 2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.294 -3.416 2.221 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.091 -2.854 3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.711 0.039 2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.511 -3.555 4.263 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.632 1.123 3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.571 -2.469 4.977 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.518 0.680 3.794 1.00 0.00 H new ATOM 163 N PHE A 12 5.747 -3.211 0.607 1.00 0.00 N ATOM 164 CA PHE A 12 6.923 -3.983 0.219 1.00 0.00 C ATOM 165 C PHE A 12 8.004 -3.075 -0.357 1.00 0.00 C ATOM 166 O PHE A 12 9.194 -3.290 -0.130 1.00 0.00 O ATOM 167 CB PHE A 12 6.550 -5.065 -0.799 1.00 0.00 C ATOM 168 CG PHE A 12 5.657 -6.144 -0.248 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.382 -5.853 0.217 1.00 0.00 C ATOM 170 CD2 PHE A 12 6.098 -7.457 -0.195 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.569 -6.849 0.724 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.289 -8.456 0.310 1.00 0.00 C ATOM 173 CZ PHE A 12 4.023 -8.153 0.770 1.00 0.00 C ATOM 0 H PHE A 12 4.930 -3.359 0.014 1.00 0.00 H new ATOM 0 HA PHE A 12 7.316 -4.465 1.114 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.053 -4.595 -1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.464 -5.523 -1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.021 -4.836 0.182 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.087 -7.702 -0.553 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.580 -6.608 1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.647 -9.474 0.345 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.389 -8.933 1.165 1.00 0.00 H new ATOM 183 N GLY A 13 7.582 -2.058 -1.103 1.00 0.00 N ATOM 184 CA GLY A 13 8.529 -1.132 -1.696 1.00 0.00 C ATOM 185 C GLY A 13 9.551 -1.829 -2.580 1.00 0.00 C ATOM 186 O GLY A 13 10.493 -2.441 -2.074 1.00 0.00 O ATOM 0 H GLY A 13 6.603 -1.859 -1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.988 -0.392 -2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.047 -0.591 -0.904 1.00 0.00 H new ATOM 190 N PRO A 14 9.395 -1.755 -3.914 1.00 0.00 N ATOM 191 CA PRO A 14 10.325 -2.391 -4.853 1.00 0.00 C ATOM 192 C PRO A 14 11.695 -1.721 -4.853 1.00 0.00 C ATOM 193 O PRO A 14 11.804 -0.509 -5.039 1.00 0.00 O ATOM 194 CB PRO A 14 9.642 -2.214 -6.210 1.00 0.00 C ATOM 195 CG PRO A 14 8.767 -1.021 -6.042 1.00 0.00 C ATOM 196 CD PRO A 14 8.305 -1.047 -4.612 1.00 0.00 C ATOM 0 HA PRO A 14 10.517 -3.432 -4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.373 -2.060 -7.004 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.061 -3.096 -6.479 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.313 -0.103 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.920 -1.058 -6.727 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.162 -0.041 -4.218 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.354 -1.569 -4.506 1.00 0.00 H new ATOM 204 N ALA A 15 12.739 -2.518 -4.646 1.00 0.00 N ATOM 205 CA ALA A 15 14.101 -2.001 -4.622 1.00 0.00 C ATOM 206 C ALA A 15 14.823 -2.300 -5.932 1.00 0.00 C ATOM 207 O ALA A 15 15.269 -3.422 -6.164 1.00 0.00 O ATOM 208 CB ALA A 15 14.869 -2.592 -3.449 1.00 0.00 C ATOM 0 H ALA A 15 12.667 -3.524 -4.493 1.00 0.00 H new ATOM 0 HA ALA A 15 14.051 -0.919 -4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 15 15.885 -2.197 -3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 15 14.371 -2.326 -2.517 1.00 0.00 H new ATOM 0 HB3 ALA A 15 14.902 -3.677 -3.545 1.00 0.00 H new ATOM 214 N ALA A 16 14.935 -1.284 -6.784 1.00 0.00 N ATOM 215 CA ALA A 16 15.603 -1.437 -8.070 1.00 0.00 C ATOM 216 C ALA A 16 15.971 -0.082 -8.662 1.00 0.00 C ATOM 217 O ALA A 16 15.743 0.942 -7.982 1.00 0.00 O ATOM 218 CB ALA A 16 14.721 -2.214 -9.034 1.00 0.00 C ATOM 219 OXT ALA A 16 16.486 -0.053 -9.799 1.00 0.00 O ATOM 0 H ALA A 16 14.572 -0.348 -6.606 1.00 0.00 H new ATOM 0 HA ALA A 16 16.525 -1.996 -7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.233 -2.320 -9.990 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.513 -3.201 -8.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 13.784 -1.678 -9.182 1.00 0.00 H new TER 225 ALA A 16