USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 5 GLN : amide:sc= -2.02! C(o=-2!,f=-3.2!) USER MOD Single : A 9 HIS : no HE2:sc= -2.99! C(o=-3!,f=-4!) USER MOD Single : A 10 HIS : no HD1:sc= -0.515 X(o=-0.51,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -4.093 4.367 0.346 1.00 0.00 N ATOM 23 CA CYS A 2 -2.944 3.643 0.958 1.00 0.00 C ATOM 24 C CYS A 2 -2.021 3.094 -0.132 1.00 0.00 C ATOM 25 O CYS A 2 -2.388 2.217 -0.889 1.00 0.00 O ATOM 26 CB CYS A 2 -3.566 2.496 1.761 1.00 0.00 C ATOM 27 SG CYS A 2 -4.882 1.707 0.795 1.00 0.00 S ATOM 0 HA CYS A 2 -2.340 4.296 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.801 1.763 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.970 2.875 2.700 1.00 0.00 H new ATOM 32 N VAL A 3 -0.826 3.604 -0.212 1.00 0.00 N ATOM 33 CA VAL A 3 0.130 3.112 -1.246 1.00 0.00 C ATOM 34 C VAL A 3 1.501 2.893 -0.621 1.00 0.00 C ATOM 35 O VAL A 3 2.488 2.678 -1.297 1.00 0.00 O ATOM 36 CB VAL A 3 0.182 4.221 -2.290 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.416 4.038 -3.180 1.00 0.00 C ATOM 38 CG2 VAL A 3 -1.080 4.168 -3.157 1.00 0.00 C ATOM 0 H VAL A 3 -0.467 4.342 0.394 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.176 2.161 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 3 0.240 5.185 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.449 4.833 -3.925 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.316 4.078 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.362 3.072 -3.683 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.042 4.961 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.137 3.201 -3.657 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.960 4.303 -2.528 1.00 0.00 H new ATOM 48 N VAL A 4 1.558 2.942 0.668 1.00 0.00 N ATOM 49 CA VAL A 4 2.855 2.735 1.370 1.00 0.00 C ATOM 50 C VAL A 4 3.434 1.379 0.988 1.00 0.00 C ATOM 51 O VAL A 4 2.805 0.593 0.307 1.00 0.00 O ATOM 52 CB VAL A 4 2.519 2.792 2.860 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.300 1.916 3.142 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.708 2.293 3.689 1.00 0.00 C ATOM 0 H VAL A 4 0.759 3.118 1.278 1.00 0.00 H new ATOM 0 HA VAL A 4 3.601 3.484 1.105 1.00 0.00 H new ATOM 0 HB VAL A 4 2.301 3.824 3.135 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.061 1.957 4.205 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.450 2.279 2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.518 0.886 2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.457 2.338 4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.937 1.263 3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.577 2.922 3.495 1.00 0.00 H new ATOM 64 N GLN A 5 4.631 1.104 1.402 1.00 0.00 N ATOM 65 CA GLN A 5 5.256 -0.199 1.038 1.00 0.00 C ATOM 66 C GLN A 5 5.172 -0.383 -0.472 1.00 0.00 C ATOM 67 O GLN A 5 4.190 -0.861 -1.003 1.00 0.00 O ATOM 68 CB GLN A 5 4.436 -1.276 1.730 1.00 0.00 C ATOM 69 CG GLN A 5 4.793 -1.332 3.217 1.00 0.00 C ATOM 70 CD GLN A 5 3.727 -2.135 3.973 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.718 -3.350 3.924 1.00 0.00 O ATOM 72 NE2 GLN A 5 2.823 -1.504 4.675 1.00 0.00 N ATOM 0 H GLN A 5 5.207 1.720 1.976 1.00 0.00 H new ATOM 0 HA GLN A 5 6.303 -0.246 1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.373 -1.068 1.611 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.626 -2.244 1.265 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.772 -1.793 3.349 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.859 -0.323 3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.830 -0.485 4.717 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.111 -2.031 5.181 1.00 0.00 H new ATOM 81 N ASP A 6 6.194 0.005 -1.155 1.00 0.00 N ATOM 82 CA ASP A 6 6.207 -0.117 -2.637 1.00 0.00 C ATOM 83 C ASP A 6 6.370 -1.582 -3.051 1.00 0.00 C ATOM 84 O ASP A 6 6.032 -1.970 -4.151 1.00 0.00 O ATOM 85 CB ASP A 6 7.426 0.694 -3.064 1.00 0.00 C ATOM 86 CG ASP A 6 7.254 2.149 -2.623 1.00 0.00 C ATOM 87 OD1 ASP A 6 7.221 2.385 -1.425 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.160 3.004 -3.488 1.00 0.00 O ATOM 0 H ASP A 6 7.039 0.409 -0.750 1.00 0.00 H new ATOM 0 HA ASP A 6 5.284 0.236 -3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.329 0.273 -2.621 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.548 0.643 -4.146 1.00 0.00 H new ATOM 93 N TRP A 7 6.902 -2.388 -2.179 1.00 0.00 N ATOM 94 CA TRP A 7 7.117 -3.829 -2.507 1.00 0.00 C ATOM 95 C TRP A 7 6.311 -4.724 -1.569 1.00 0.00 C ATOM 96 O TRP A 7 6.170 -5.910 -1.795 1.00 0.00 O ATOM 97 CB TRP A 7 8.612 -4.066 -2.274 1.00 0.00 C ATOM 98 CG TRP A 7 9.051 -3.359 -1.024 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.858 -2.276 -0.989 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.715 -3.660 0.363 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.030 -1.886 0.328 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.347 -2.711 1.198 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.931 -4.654 0.969 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.203 -2.746 2.587 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.783 -4.696 2.364 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.418 -3.744 3.173 1.00 0.00 C ATOM 0 H TRP A 7 7.201 -2.111 -1.244 1.00 0.00 H new ATOM 0 HA TRP A 7 6.803 -4.060 -3.525 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.811 -5.134 -2.187 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.184 -3.703 -3.128 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.298 -1.793 -1.849 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.593 -1.087 0.620 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.437 -5.393 0.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.694 -2.008 3.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.176 -5.466 2.817 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.301 -3.781 4.246 1.00 0.00 H new ATOM 117 N GLY A 8 5.814 -4.174 -0.501 1.00 0.00 N ATOM 118 CA GLY A 8 5.051 -5.001 0.474 1.00 0.00 C ATOM 119 C GLY A 8 3.642 -4.443 0.647 1.00 0.00 C ATOM 120 O GLY A 8 3.313 -3.864 1.663 1.00 0.00 O ATOM 0 H GLY A 8 5.902 -3.187 -0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.001 -6.033 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.566 -5.012 1.434 1.00 0.00 H new ATOM 124 N HIS A 9 2.802 -4.620 -0.330 1.00 0.00 N ATOM 125 CA HIS A 9 1.410 -4.106 -0.216 1.00 0.00 C ATOM 126 C HIS A 9 0.540 -5.117 0.534 1.00 0.00 C ATOM 127 O HIS A 9 1.025 -6.106 1.049 1.00 0.00 O ATOM 128 CB HIS A 9 0.928 -3.946 -1.656 1.00 0.00 C ATOM 129 CG HIS A 9 1.484 -2.668 -2.227 1.00 0.00 C ATOM 130 ND1 HIS A 9 0.704 -1.533 -2.397 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.740 -2.328 -2.669 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.492 -0.574 -2.920 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.742 -1.006 -3.105 1.00 0.00 N ATOM 0 H HIS A 9 3.018 -5.099 -1.204 1.00 0.00 H new ATOM 0 HA HIS A 9 1.357 -3.167 0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.250 -4.797 -2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.161 -3.928 -1.687 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.286 -1.442 -2.168 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.596 -2.987 -2.677 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.154 0.423 -3.161 1.00 0.00 H new ATOM 141 N HIS A 10 -0.738 -4.878 0.598 1.00 0.00 N ATOM 142 CA HIS A 10 -1.638 -5.823 1.314 1.00 0.00 C ATOM 143 C HIS A 10 -2.949 -5.988 0.544 1.00 0.00 C ATOM 144 O HIS A 10 -3.142 -6.947 -0.176 1.00 0.00 O ATOM 145 CB HIS A 10 -1.884 -5.174 2.675 1.00 0.00 C ATOM 146 CG HIS A 10 -1.210 -5.985 3.746 1.00 0.00 C ATOM 147 ND1 HIS A 10 -1.085 -7.363 3.661 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.620 -5.627 4.931 1.00 0.00 C ATOM 149 CE1 HIS A 10 -0.442 -7.780 4.767 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.136 -6.761 5.575 1.00 0.00 N ATOM 0 H HIS A 10 -1.200 -4.068 0.185 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.205 -6.819 1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.498 -4.155 2.679 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.954 -5.110 2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.543 -4.618 5.307 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.203 -8.812 4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.348 -6.805 6.472 1.00 0.00 H new ATOM 158 N ARG A 11 -3.849 -5.058 0.687 1.00 0.00 N ATOM 159 CA ARG A 11 -5.146 -5.159 -0.042 1.00 0.00 C ATOM 160 C ARG A 11 -5.846 -3.798 -0.068 1.00 0.00 C ATOM 161 O ARG A 11 -6.787 -3.559 0.664 1.00 0.00 O ATOM 162 CB ARG A 11 -5.970 -6.177 0.748 1.00 0.00 C ATOM 163 CG ARG A 11 -5.856 -5.880 2.245 1.00 0.00 C ATOM 164 CD ARG A 11 -6.757 -6.836 3.030 1.00 0.00 C ATOM 165 NE ARG A 11 -6.012 -7.123 4.289 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.263 -8.189 4.379 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.524 -8.558 3.368 1.00 0.00 N ATOM 168 NH2 ARG A 11 -5.248 -8.887 5.483 1.00 0.00 N ATOM 0 H ARG A 11 -3.745 -4.232 1.276 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.013 -5.465 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.014 -6.135 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.616 -7.187 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.821 -5.991 2.570 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.144 -4.848 2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.726 -6.383 3.239 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.948 -7.750 2.467 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.087 -6.486 5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.531 -8.013 2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.940 -9.391 3.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.822 -8.600 6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.663 -9.719 5.552 1.00 0.00 H new ATOM 182 N CYS A 12 -5.400 -2.907 -0.912 1.00 0.00 N ATOM 183 CA CYS A 12 -6.045 -1.565 -0.992 1.00 0.00 C ATOM 184 C CYS A 12 -7.010 -1.518 -2.180 1.00 0.00 C ATOM 185 O CYS A 12 -8.198 -1.725 -2.037 1.00 0.00 O ATOM 186 CB CYS A 12 -4.895 -0.575 -1.197 1.00 0.00 C ATOM 187 SG CYS A 12 -4.178 -0.148 0.410 1.00 0.00 S ATOM 0 H CYS A 12 -4.617 -3.051 -1.550 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.623 -1.332 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.134 -1.013 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.258 0.323 -1.696 1.00 0.00 H new