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+ -120:sc= 0.085 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.433 1.298 -8.800 1.00 0.00 N ATOM 2 CA GLY A 1 -2.531 2.445 -7.856 1.00 0.00 C ATOM 3 C GLY A 1 -3.023 2.028 -6.483 1.00 0.00 C ATOM 4 O GLY A 1 -3.315 0.854 -6.252 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.450 1.199 -9.125 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.728 0.425 -8.318 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.053 1.468 -9.618 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.553 2.917 -7.760 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.207 3.194 -8.268 1.00 0.00 H new ATOM 10 N ALA A 2 -3.116 2.991 -5.572 1.00 0.00 N ATOM 11 CA ALA A 2 -3.576 2.719 -4.215 1.00 0.00 C ATOM 12 C ALA A 2 -5.037 3.126 -4.035 1.00 0.00 C ATOM 13 O ALA A 2 -5.480 3.399 -2.920 1.00 0.00 O ATOM 14 CB ALA A 2 -2.698 3.442 -3.207 1.00 0.00 C ATOM 0 H ALA A 2 -2.879 3.967 -5.749 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.503 1.645 -4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.052 3.230 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.668 3.099 -3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.743 4.516 -3.390 1.00 0.00 H new ATOM 20 N ALA A 3 -5.779 3.164 -5.138 1.00 0.00 N ATOM 21 CA ALA A 3 -7.187 3.538 -5.098 1.00 0.00 C ATOM 22 C ALA A 3 -8.079 2.371 -5.507 1.00 0.00 C ATOM 23 O ALA A 3 -9.222 2.264 -5.062 1.00 0.00 O ATOM 24 CB ALA A 3 -7.439 4.738 -5.998 1.00 0.00 C ATOM 0 H ALA A 3 -5.428 2.940 -6.069 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.436 3.808 -4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.495 5.007 -5.959 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.837 5.581 -5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.166 4.488 -7.023 1.00 0.00 H new ATOM 30 N ILE A 4 -7.551 1.498 -6.359 1.00 0.00 N ATOM 31 CA ILE A 4 -8.285 0.344 -6.832 1.00 0.00 C ATOM 32 C ILE A 4 -8.355 -0.748 -5.767 1.00 0.00 C ATOM 33 O ILE A 4 -9.036 -1.759 -5.947 1.00 0.00 O ATOM 34 CB ILE A 4 -7.621 -0.227 -8.091 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.182 -0.658 -7.791 1.00 0.00 C ATOM 36 CG2 ILE A 4 -7.648 0.796 -9.217 1.00 0.00 C ATOM 37 CD1 ILE A 4 -5.467 -1.249 -8.985 1.00 0.00 C ATOM 0 H ILE A 4 -6.606 1.575 -6.736 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.298 0.673 -7.062 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.183 -1.105 -8.409 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -5.620 0.204 -7.432 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.192 -1.391 -6.984 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.173 0.375 -10.103 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.681 1.056 -9.448 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.109 1.692 -8.908 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.454 -1.532 -8.699 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.006 -2.131 -9.332 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.426 -0.511 -9.786 1.00 0.00 H new ATOM 49 N GLY A 5 -7.641 -0.547 -4.664 1.00 0.00 N ATOM 50 CA GLY A 5 -7.628 -1.528 -3.597 1.00 0.00 C ATOM 51 C GLY A 5 -6.238 -2.080 -3.341 1.00 0.00 C ATOM 52 O GLY A 5 -6.032 -2.846 -2.400 1.00 0.00 O ATOM 0 H GLY A 5 -7.070 0.280 -4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.010 -1.073 -2.683 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.301 -2.347 -3.851 1.00 0.00 H new ATOM 56 N LEU A 6 -5.280 -1.689 -4.180 1.00 0.00 N ATOM 57 CA LEU A 6 -3.905 -2.149 -4.036 1.00 0.00 C ATOM 58 C LEU A 6 -3.085 -1.133 -3.245 1.00 0.00 C ATOM 59 O LEU A 6 -1.994 -0.738 -3.654 1.00 0.00 O ATOM 60 CB LEU A 6 -3.280 -2.386 -5.415 1.00 0.00 C ATOM 61 CG LEU A 6 -1.856 -2.946 -5.402 1.00 0.00 C ATOM 62 CD1 LEU A 6 -1.813 -4.281 -4.674 1.00 0.00 C ATOM 63 CD2 LEU A 6 -1.331 -3.095 -6.821 1.00 0.00 C ATOM 0 H LEU A 6 -5.433 -1.056 -4.965 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.906 -3.091 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.918 -3.073 -5.971 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.276 -1.442 -5.961 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.215 -2.244 -4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.792 -4.663 -4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.149 -4.146 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.467 -4.992 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.317 -3.494 -6.794 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.975 -3.776 -7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.324 -2.121 -7.311 1.00 0.00 H new ATOM 75 N ALA A 7 -3.626 -0.711 -2.108 1.00 0.00 N ATOM 76 CA ALA A 7 -2.955 0.263 -1.255 1.00 0.00 C ATOM 77 C ALA A 7 -2.328 -0.410 -0.040 1.00 0.00 C ATOM 78 O ALA A 7 -2.279 0.166 1.047 1.00 0.00 O ATOM 79 CB ALA A 7 -3.932 1.336 -0.813 1.00 0.00 C ATOM 0 H ALA A 7 -4.529 -1.029 -1.755 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.157 0.726 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.418 2.056 -0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.333 1.846 -1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.748 0.877 -0.255 1.00 0.00 H new ATOM 85 N TRP A 8 -1.846 -1.630 -0.235 1.00 0.00 N ATOM 86 CA TRP A 8 -1.214 -2.387 0.839 1.00 0.00 C ATOM 87 C TRP A 8 0.181 -2.826 0.420 1.00 0.00 C ATOM 88 O TRP A 8 1.103 -2.889 1.230 1.00 0.00 O ATOM 89 CB TRP A 8 -2.040 -3.625 1.176 1.00 0.00 C ATOM 90 CG TRP A 8 -2.238 -4.517 -0.008 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.126 -4.343 -1.030 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.478 -5.685 -0.331 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.994 -5.360 -1.945 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.983 -6.191 -1.543 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.426 -6.359 0.297 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.470 -7.338 -2.141 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.085 -7.495 -0.301 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.437 -7.975 -1.509 1.00 0.00 C ATOM 0 H TRP A 8 -1.880 -2.119 -1.130 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.150 -1.743 1.716 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.545 -4.184 1.970 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.012 -3.316 1.562 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.829 -3.527 -1.108 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.558 -5.477 -2.787 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.021 -5.999 1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.873 -7.712 -3.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.901 -8.022 0.171 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.016 -8.866 -1.951 1.00 0.00 H new ATOM 109 N ILE A 9 0.309 -3.145 -0.861 1.00 0.00 N ATOM 110 CA ILE A 9 1.568 -3.601 -1.422 1.00 0.00 C ATOM 111 C ILE A 9 2.678 -2.548 -1.330 1.00 0.00 C ATOM 112 O ILE A 9 3.834 -2.904 -1.103 1.00 0.00 O ATOM 113 CB ILE A 9 1.401 -4.029 -2.890 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.724 -4.557 -3.439 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.887 -2.870 -3.729 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.668 -4.884 -4.913 1.00 0.00 C ATOM 0 H ILE A 9 -0.455 -3.094 -1.535 1.00 0.00 H new ATOM 0 HA ILE A 9 1.867 -4.459 -0.819 1.00 0.00 H new ATOM 0 HB ILE A 9 0.665 -4.832 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.503 -3.815 -3.267 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.009 -5.452 -2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.775 -3.192 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.079 -2.543 -3.344 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.596 -2.043 -3.681 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.639 -5.254 -5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.911 -5.648 -5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.413 -3.986 -5.476 1.00 0.00 H new ATOM 128 N PRO A 10 2.374 -1.237 -1.503 1.00 0.00 N ATOM 129 CA PRO A 10 3.386 -0.176 -1.427 1.00 0.00 C ATOM 130 C PRO A 10 4.394 -0.419 -0.309 1.00 0.00 C ATOM 131 O PRO A 10 5.553 -0.016 -0.401 1.00 0.00 O ATOM 132 CB PRO A 10 2.563 1.096 -1.151 1.00 0.00 C ATOM 133 CG PRO A 10 1.138 0.644 -1.045 1.00 0.00 C ATOM 134 CD PRO A 10 1.057 -0.659 -1.783 1.00 0.00 C ATOM 0 HA PRO A 10 3.982 -0.117 -2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.889 1.581 -0.231 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.684 1.822 -1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.845 0.520 -0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.462 1.381 -1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.246 -1.289 -1.416 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.891 -0.516 -2.851 1.00 0.00 H new ATOM 142 N TYR A 11 3.945 -1.104 0.737 1.00 0.00 N ATOM 143 CA TYR A 11 4.804 -1.434 1.864 1.00 0.00 C ATOM 144 C TYR A 11 5.994 -2.262 1.398 1.00 0.00 C ATOM 145 O TYR A 11 7.135 -2.003 1.782 1.00 0.00 O ATOM 146 CB TYR A 11 4.017 -2.209 2.921 1.00 0.00 C ATOM 147 CG TYR A 11 2.996 -1.376 3.675 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.925 -0.777 3.022 1.00 0.00 C ATOM 149 CD2 TYR A 11 3.112 -1.191 5.046 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.001 -0.017 3.715 1.00 0.00 C ATOM 151 CE2 TYR A 11 2.191 -0.432 5.746 1.00 0.00 C ATOM 152 CZ TYR A 11 1.138 0.151 5.076 1.00 0.00 C ATOM 153 OH TYR A 11 0.220 0.905 5.768 1.00 0.00 O ATOM 0 H TYR A 11 2.987 -1.442 0.826 1.00 0.00 H new ATOM 0 HA TYR A 11 5.169 -0.505 2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.505 -3.041 2.438 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.718 -2.639 3.637 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.813 -0.907 1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.935 -1.647 5.575 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.176 0.443 3.192 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.297 -0.297 6.812 1.00 0.00 H new ATOM 0 HH TYR A 11 0.461 0.923 6.718 1.00 0.00 H new ATOM 163 N PHE A 12 5.716 -3.258 0.564 1.00 0.00 N ATOM 164 CA PHE A 12 6.759 -4.129 0.036 1.00 0.00 C ATOM 165 C PHE A 12 7.458 -3.478 -1.154 1.00 0.00 C ATOM 166 O PHE A 12 8.658 -3.661 -1.358 1.00 0.00 O ATOM 167 CB PHE A 12 6.164 -5.474 -0.382 1.00 0.00 C ATOM 168 CG PHE A 12 5.493 -6.208 0.744 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.208 -6.576 1.871 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.147 -6.527 0.674 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.591 -7.251 2.908 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.526 -7.202 1.707 1.00 0.00 C ATOM 173 CZ PHE A 12 4.249 -7.564 2.826 1.00 0.00 C ATOM 0 H PHE A 12 4.776 -3.482 0.239 1.00 0.00 H new ATOM 0 HA PHE A 12 7.495 -4.293 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.440 -5.310 -1.180 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.956 -6.101 -0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.258 -6.333 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.576 -6.245 -0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.159 -7.533 3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.476 -7.446 1.639 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.766 -8.091 3.635 1.00 0.00 H new ATOM 183 N GLY A 13 6.699 -2.720 -1.938 1.00 0.00 N ATOM 184 CA GLY A 13 7.260 -2.055 -3.099 1.00 0.00 C ATOM 185 C GLY A 13 6.293 -2.014 -4.270 1.00 0.00 C ATOM 186 O GLY A 13 6.049 -3.039 -4.907 1.00 0.00 O ATOM 0 H GLY A 13 5.704 -2.554 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.543 -1.037 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.172 -2.569 -3.403 1.00 0.00 H new ATOM 190 N PRO A 14 5.720 -0.837 -4.582 1.00 0.00 N ATOM 191 CA PRO A 14 4.773 -0.690 -5.693 1.00 0.00 C ATOM 192 C PRO A 14 5.333 -1.223 -7.009 1.00 0.00 C ATOM 193 O PRO A 14 5.936 -0.480 -7.784 1.00 0.00 O ATOM 194 CB PRO A 14 4.554 0.822 -5.781 1.00 0.00 C ATOM 195 CG PRO A 14 4.867 1.334 -4.418 1.00 0.00 C ATOM 196 CD PRO A 14 5.949 0.440 -3.879 1.00 0.00 C ATOM 0 HA PRO A 14 3.858 -1.257 -5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.204 1.272 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.528 1.057 -6.065 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.201 2.371 -4.458 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.984 1.308 -3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.941 0.840 -4.086 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.872 0.323 -2.798 1.00 0.00 H new ATOM 204 N ALA A 15 5.127 -2.512 -7.256 1.00 0.00 N ATOM 205 CA ALA A 15 5.609 -3.144 -8.479 1.00 0.00 C ATOM 206 C ALA A 15 7.105 -2.905 -8.673 1.00 0.00 C ATOM 207 O ALA A 15 7.795 -2.457 -7.759 1.00 0.00 O ATOM 208 CB ALA A 15 4.830 -2.628 -9.681 1.00 0.00 C ATOM 0 H ALA A 15 4.629 -3.140 -6.625 1.00 0.00 H new ATOM 0 HA ALA A 15 5.450 -4.219 -8.389 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.200 -3.108 -10.587 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.772 -2.858 -9.555 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.960 -1.549 -9.763 1.00 0.00 H new ATOM 214 N ALA A 16 7.597 -3.208 -9.870 1.00 0.00 N ATOM 215 CA ALA A 16 9.010 -3.024 -10.182 1.00 0.00 C ATOM 216 C ALA A 16 9.217 -2.819 -11.679 1.00 0.00 C ATOM 217 O ALA A 16 9.379 -1.654 -12.098 1.00 0.00 O ATOM 218 CB ALA A 16 9.816 -4.218 -9.696 1.00 0.00 C ATOM 219 OXT ALA A 16 9.216 -3.824 -12.420 1.00 0.00 O ATOM 0 H ALA A 16 7.040 -3.581 -10.638 1.00 0.00 H new ATOM 0 HA ALA A 16 9.359 -2.129 -9.666 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.869 -4.068 -9.935 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.700 -4.320 -8.617 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.458 -5.123 -10.187 1.00 0.00 H new TER 225 ALA A 16