USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 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 Set 1.1: A 5 GLN : amide:sc= 0.0366 K(o=0.47,f=-2!) USER MOD Set 1.2: A 10 HIS : no HE2:sc= 0.438 K(o=0.47,f=-4.8) USER MOD Single : A 1 ILE N :NH3+ 167:sc= -0.669 (180deg=-1.52!) USER MOD Single : A 9 HIS : no HE2:sc= -0.323 X(o=-0.32,f=-0.82) USER MOD Single : A 13 THR OG1 : rot 5:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.850 4.471 0.603 1.00 0.00 N ATOM 2 CA ILE A 1 -5.717 4.549 -0.367 1.00 0.00 C ATOM 3 C ILE A 1 -4.388 4.318 0.362 1.00 0.00 C ATOM 4 O ILE A 1 -4.168 4.817 1.448 1.00 0.00 O ATOM 5 CB ILE A 1 -5.790 5.961 -0.979 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.392 6.394 -1.459 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.322 6.965 0.051 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.574 6.949 -0.289 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.714 4.841 0.158 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.001 3.480 0.882 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.625 5.037 1.446 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.782 3.787 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.472 5.939 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.873 5.544 -1.903 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.486 7.152 -2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.367 7.957 -0.398 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.320 6.665 0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.657 6.987 0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.589 7.251 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.086 7.812 0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.464 6.180 0.475 1.00 0.00 H new ATOM 22 N CYS A 2 -3.507 3.554 -0.224 1.00 0.00 N ATOM 23 CA CYS A 2 -2.200 3.280 0.439 1.00 0.00 C ATOM 24 C CYS A 2 -1.071 3.291 -0.596 1.00 0.00 C ATOM 25 O CYS A 2 -1.017 2.454 -1.477 1.00 0.00 O ATOM 26 CB CYS A 2 -2.338 1.880 1.050 1.00 0.00 C ATOM 27 SG CYS A 2 -3.990 1.667 1.770 1.00 0.00 S ATOM 0 H CYS A 2 -3.635 3.108 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.961 4.032 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.167 1.123 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.578 1.734 1.817 1.00 0.00 H new ATOM 32 N VAL A 3 -0.170 4.228 -0.497 1.00 0.00 N ATOM 33 CA VAL A 3 0.952 4.287 -1.480 1.00 0.00 C ATOM 34 C VAL A 3 2.272 3.920 -0.812 1.00 0.00 C ATOM 35 O VAL A 3 3.336 4.051 -1.383 1.00 0.00 O ATOM 36 CB VAL A 3 0.974 5.733 -1.959 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.289 6.014 -2.688 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.203 5.971 -2.910 1.00 0.00 C ATOM 0 H VAL A 3 -0.160 4.954 0.219 1.00 0.00 H new ATOM 0 HA VAL A 3 0.817 3.584 -2.302 1.00 0.00 H new ATOM 0 HB VAL A 3 0.890 6.401 -1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.302 7.049 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.125 5.846 -2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.379 5.348 -3.546 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.189 7.005 -3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.119 5.302 -3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.139 5.775 -2.387 1.00 0.00 H new ATOM 48 N VAL A 4 2.197 3.453 0.391 1.00 0.00 N ATOM 49 CA VAL A 4 3.433 3.052 1.126 1.00 0.00 C ATOM 50 C VAL A 4 3.636 1.548 1.022 1.00 0.00 C ATOM 51 O VAL A 4 2.783 0.824 0.547 1.00 0.00 O ATOM 52 CB VAL A 4 3.199 3.452 2.587 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.796 3.028 3.025 1.00 0.00 C ATOM 54 CG2 VAL A 4 4.228 2.766 3.492 1.00 0.00 C ATOM 0 H VAL A 4 1.328 3.327 0.910 1.00 0.00 H new ATOM 0 HA VAL A 4 4.321 3.533 0.715 1.00 0.00 H new ATOM 0 HB VAL A 4 3.301 4.534 2.671 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.637 3.315 4.064 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.054 3.519 2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.696 1.947 2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.053 3.057 4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.132 1.684 3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.232 3.068 3.195 1.00 0.00 H new ATOM 64 N GLN A 5 4.759 1.069 1.469 1.00 0.00 N ATOM 65 CA GLN A 5 5.020 -0.395 1.406 1.00 0.00 C ATOM 66 C GLN A 5 5.090 -0.841 -0.051 1.00 0.00 C ATOM 67 O GLN A 5 4.672 -1.922 -0.412 1.00 0.00 O ATOM 68 CB GLN A 5 3.833 -1.033 2.111 1.00 0.00 C ATOM 69 CG GLN A 5 4.302 -1.689 3.412 1.00 0.00 C ATOM 70 CD GLN A 5 3.566 -1.059 4.597 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.872 0.048 4.995 1.00 0.00 O ATOM 72 NE2 GLN A 5 2.603 -1.717 5.181 1.00 0.00 N ATOM 0 H GLN A 5 5.509 1.627 1.876 1.00 0.00 H new ATOM 0 HA GLN A 5 5.964 -0.677 1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.075 -0.279 2.324 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.369 -1.777 1.463 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.111 -2.762 3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.378 -1.561 3.529 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.345 -2.646 4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.108 -1.303 5.971 1.00 0.00 H new ATOM 81 N ASP A 6 5.621 -0.001 -0.878 1.00 0.00 N ATOM 82 CA ASP A 6 5.749 -0.328 -2.327 1.00 0.00 C ATOM 83 C ASP A 6 6.239 -1.766 -2.500 1.00 0.00 C ATOM 84 O ASP A 6 5.919 -2.434 -3.464 1.00 0.00 O ATOM 85 CB ASP A 6 6.795 0.656 -2.844 1.00 0.00 C ATOM 86 CG ASP A 6 6.161 2.039 -3.007 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.938 2.689 -1.998 1.00 0.00 O ATOM 88 OD2 ASP A 6 5.907 2.424 -4.136 1.00 0.00 O ATOM 0 H ASP A 6 5.980 0.916 -0.614 1.00 0.00 H new ATOM 0 HA ASP A 6 4.803 -0.249 -2.862 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.634 0.709 -2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.192 0.312 -3.799 1.00 0.00 H new ATOM 93 N TRP A 7 7.012 -2.245 -1.567 1.00 0.00 N ATOM 94 CA TRP A 7 7.529 -3.646 -1.660 1.00 0.00 C ATOM 95 C TRP A 7 6.623 -4.589 -0.879 1.00 0.00 C ATOM 96 O TRP A 7 6.699 -5.796 -1.003 1.00 0.00 O ATOM 97 CB TRP A 7 8.927 -3.631 -1.032 1.00 0.00 C ATOM 98 CG TRP A 7 8.961 -2.742 0.174 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.647 -1.583 0.250 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.306 -2.911 1.466 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.464 -1.030 1.504 1.00 0.00 N ATOM 102 CE2 TRP A 7 8.644 -1.811 2.290 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.463 -3.898 1.999 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.163 -1.696 3.595 1.00 0.00 C ATOM 105 CZ3 TRP A 7 6.974 -3.788 3.313 1.00 0.00 C ATOM 106 CH2 TRP A 7 7.324 -2.690 4.109 1.00 0.00 C ATOM 0 H TRP A 7 7.311 -1.728 -0.740 1.00 0.00 H new ATOM 0 HA TRP A 7 7.559 -3.989 -2.694 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.215 -4.644 -0.750 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.656 -3.285 -1.765 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.244 -1.155 -0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.884 -0.152 1.810 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.187 -4.750 1.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.436 -0.846 4.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.325 -4.554 3.710 1.00 0.00 H new ATOM 0 HH2 TRP A 7 6.947 -2.611 5.118 1.00 0.00 H new ATOM 117 N GLY A 8 5.775 -4.043 -0.067 1.00 0.00 N ATOM 118 CA GLY A 8 4.862 -4.888 0.739 1.00 0.00 C ATOM 119 C GLY A 8 3.424 -4.434 0.499 1.00 0.00 C ATOM 120 O GLY A 8 2.836 -3.748 1.308 1.00 0.00 O ATOM 0 H GLY A 8 5.673 -3.038 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.977 -5.936 0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.111 -4.808 1.797 1.00 0.00 H new ATOM 124 N HIS A 9 2.855 -4.802 -0.612 1.00 0.00 N ATOM 125 CA HIS A 9 1.461 -4.369 -0.905 1.00 0.00 C ATOM 126 C HIS A 9 0.457 -5.203 -0.113 1.00 0.00 C ATOM 127 O HIS A 9 0.786 -6.227 0.455 1.00 0.00 O ATOM 128 CB HIS A 9 1.279 -4.600 -2.406 1.00 0.00 C ATOM 129 CG HIS A 9 1.917 -3.470 -3.163 1.00 0.00 C ATOM 130 ND1 HIS A 9 2.408 -3.622 -4.450 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.152 -2.161 -2.823 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.909 -2.432 -4.835 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.778 -1.508 -3.881 1.00 0.00 N ATOM 0 H HIS A 9 3.292 -5.382 -1.328 1.00 0.00 H new ATOM 0 HA HIS A 9 1.293 -3.329 -0.625 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.730 -5.549 -2.697 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.219 -4.663 -2.650 1.00 0.00 H new ATOM 0 HD1 HIS A 9 2.393 -4.478 -5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.891 -1.707 -1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.361 -2.248 -5.798 1.00 0.00 H new ATOM 141 N HIS A 10 -0.765 -4.756 -0.065 1.00 0.00 N ATOM 142 CA HIS A 10 -1.811 -5.492 0.691 1.00 0.00 C ATOM 143 C HIS A 10 -3.070 -5.625 -0.169 1.00 0.00 C ATOM 144 O HIS A 10 -3.201 -6.544 -0.953 1.00 0.00 O ATOM 145 CB HIS A 10 -2.079 -4.621 1.921 1.00 0.00 C ATOM 146 CG HIS A 10 -0.843 -4.571 2.778 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.240 -5.717 3.272 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.085 -3.520 3.236 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.830 -5.334 3.992 1.00 0.00 C ATOM 150 NE2 HIS A 10 0.971 -4.006 4.004 1.00 0.00 N ATOM 0 H HIS A 10 -1.086 -3.903 -0.523 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.508 -6.502 0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.362 -3.615 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.914 -5.026 2.492 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.551 -6.676 3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.278 -2.477 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.495 -6.018 4.499 1.00 0.00 H new ATOM 158 N ARG A 11 -3.992 -4.710 -0.041 1.00 0.00 N ATOM 159 CA ARG A 11 -5.233 -4.784 -0.861 1.00 0.00 C ATOM 160 C ARG A 11 -6.111 -3.558 -0.600 1.00 0.00 C ATOM 161 O ARG A 11 -7.272 -3.675 -0.260 1.00 0.00 O ATOM 162 CB ARG A 11 -5.940 -6.059 -0.403 1.00 0.00 C ATOM 163 CG ARG A 11 -6.261 -5.957 1.088 1.00 0.00 C ATOM 164 CD ARG A 11 -5.958 -7.295 1.764 1.00 0.00 C ATOM 165 NE ARG A 11 -6.027 -7.010 3.221 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.959 -7.559 3.949 1.00 0.00 C ATOM 167 NH1 ARG A 11 -8.213 -7.418 3.620 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.635 -8.254 5.004 1.00 0.00 N ATOM 0 H ARG A 11 -3.939 -3.915 0.596 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.020 -4.801 -1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.857 -6.204 -0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.307 -6.926 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.670 -5.164 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.310 -5.695 1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.682 -8.057 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.974 -7.667 1.480 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.345 -6.385 3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.466 -6.878 2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.941 -7.848 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.654 -8.367 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.363 -8.684 5.575 1.00 0.00 H new ATOM 182 N CYS A 12 -5.568 -2.384 -0.761 1.00 0.00 N ATOM 183 CA CYS A 12 -6.374 -1.152 -0.526 1.00 0.00 C ATOM 184 C CYS A 12 -7.264 -0.867 -1.739 1.00 0.00 C ATOM 185 O CYS A 12 -7.945 0.137 -1.799 1.00 0.00 O ATOM 186 CB CYS A 12 -5.345 -0.034 -0.344 1.00 0.00 C ATOM 187 SG CYS A 12 -4.520 -0.216 1.257 1.00 0.00 S ATOM 0 H CYS A 12 -4.602 -2.223 -1.045 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.031 -1.246 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.610 -0.069 -1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.836 0.938 -0.402 1.00 0.00 H new ATOM 192 N THR A 13 -7.260 -1.743 -2.708 1.00 0.00 N ATOM 193 CA THR A 13 -8.102 -1.522 -3.918 1.00 0.00 C ATOM 194 C THR A 13 -8.285 -2.836 -4.682 1.00 0.00 C ATOM 195 O THR A 13 -7.326 -3.434 -5.132 1.00 0.00 O ATOM 196 CB THR A 13 -7.319 -0.508 -4.759 1.00 0.00 C ATOM 197 OG1 THR A 13 -7.503 0.791 -4.218 1.00 0.00 O ATOM 198 CG2 THR A 13 -7.816 -0.533 -6.207 1.00 0.00 C ATOM 0 H THR A 13 -6.710 -2.602 -2.713 1.00 0.00 H new ATOM 0 HA THR A 13 -9.101 -1.162 -3.671 1.00 0.00 H new ATOM 0 HB THR A 13 -6.261 -0.768 -4.742 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.019 0.729 -3.387 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.254 0.191 -6.797 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.673 -1.530 -6.624 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.875 -0.277 -6.233 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.487 -3.317 -4.849 1.00 0.00 N TER 209 NH2 A 14