USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER OG : rot -62:sc= 1.13 USER MOD Single : A 8 HIS : no HE2:sc= -1.49 K(o=-1.5,f=-3.7!) USER MOD Single : A 9 GLN : amide:sc=-0.00467 X(o=-0.0047,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.647 -6.773 -6.983 1.00 0.00 N ATOM 2 CA SER A 1 -2.525 -5.291 -6.900 1.00 0.00 C ATOM 3 C SER A 1 -3.648 -4.738 -6.029 1.00 0.00 C ATOM 4 O SER A 1 -4.519 -4.012 -6.510 1.00 0.00 O ATOM 5 CB SER A 1 -2.615 -4.696 -8.307 1.00 0.00 C ATOM 6 OG SER A 1 -2.968 -3.323 -8.214 1.00 0.00 O ATOM 0 H1 SER A 1 -1.882 -7.152 -7.577 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.579 -7.181 -6.029 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.566 -7.023 -7.402 1.00 0.00 H new ATOM 0 HA SER A 1 -1.565 -5.024 -6.458 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.660 -4.804 -8.822 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.357 -5.235 -8.896 1.00 0.00 H new ATOM 0 HG SER A 1 -3.849 -3.240 -7.793 1.00 0.00 H new ATOM 14 N ARG A 2 -3.622 -5.086 -4.747 1.00 0.00 N ATOM 15 CA ARG A 2 -4.645 -4.620 -3.813 1.00 0.00 C ATOM 16 C ARG A 2 -6.033 -4.883 -4.380 1.00 0.00 C ATOM 17 O ARG A 2 -7.037 -4.408 -3.848 1.00 0.00 O ATOM 18 CB ARG A 2 -4.469 -3.119 -3.536 1.00 0.00 C ATOM 19 CG ARG A 2 -3.047 -2.689 -3.905 1.00 0.00 C ATOM 20 CD ARG A 2 -2.688 -1.403 -3.154 1.00 0.00 C ATOM 21 NE ARG A 2 -3.646 -0.350 -3.473 1.00 0.00 N ATOM 22 CZ ARG A 2 -3.362 0.928 -3.246 1.00 0.00 C ATOM 23 NH1 ARG A 2 -2.211 1.260 -2.729 1.00 0.00 N ATOM 24 NH2 ARG A 2 -4.236 1.852 -3.541 1.00 0.00 N ATOM 0 H ARG A 2 -2.909 -5.685 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.535 -5.167 -2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.194 -2.545 -4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.661 -2.909 -2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.340 -3.479 -3.652 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.973 -2.527 -4.980 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.685 -1.589 -2.080 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.682 -1.084 -3.425 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.549 -0.599 -3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.528 0.538 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.994 2.241 -2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.136 1.592 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.019 2.833 -3.367 1.00 0.00 H new ATOM 38 N SER A 3 -6.073 -5.642 -5.463 1.00 0.00 N ATOM 39 CA SER A 3 -7.337 -5.971 -6.111 1.00 0.00 C ATOM 40 C SER A 3 -8.172 -6.884 -5.220 1.00 0.00 C ATOM 41 O SER A 3 -9.360 -7.089 -5.466 1.00 0.00 O ATOM 42 CB SER A 3 -7.077 -6.659 -7.451 1.00 0.00 C ATOM 43 OG SER A 3 -6.321 -7.843 -7.231 1.00 0.00 O ATOM 0 H SER A 3 -5.249 -6.042 -5.912 1.00 0.00 H new ATOM 0 HA SER A 3 -7.887 -5.046 -6.282 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.022 -6.902 -7.938 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.537 -5.988 -8.119 1.00 0.00 H new ATOM 0 HG SER A 3 -6.154 -8.288 -8.088 1.00 0.00 H new ATOM 49 N GLU A 4 -7.539 -7.427 -4.186 1.00 0.00 N ATOM 50 CA GLU A 4 -8.227 -8.314 -3.259 1.00 0.00 C ATOM 51 C GLU A 4 -8.979 -7.505 -2.208 1.00 0.00 C ATOM 52 O GLU A 4 -10.003 -7.944 -1.685 1.00 0.00 O ATOM 53 CB GLU A 4 -7.219 -9.237 -2.572 1.00 0.00 C ATOM 54 CG GLU A 4 -6.524 -10.105 -3.623 1.00 0.00 C ATOM 55 CD GLU A 4 -5.557 -11.070 -2.944 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.391 -10.962 -1.740 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.999 -11.903 -3.638 1.00 0.00 O ATOM 0 H GLU A 4 -6.555 -7.269 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.942 -8.915 -3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.482 -8.647 -2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.726 -9.867 -1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.266 -10.662 -4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.985 -9.474 -4.330 1.00 0.00 H new ATOM 64 N LEU A 5 -8.465 -6.318 -1.912 1.00 0.00 N ATOM 65 CA LEU A 5 -9.086 -5.443 -0.931 1.00 0.00 C ATOM 66 C LEU A 5 -10.324 -4.793 -1.530 1.00 0.00 C ATOM 67 O LEU A 5 -11.410 -4.827 -0.952 1.00 0.00 O ATOM 68 CB LEU A 5 -8.086 -4.361 -0.532 1.00 0.00 C ATOM 69 CG LEU A 5 -8.263 -4.000 0.947 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.040 -3.227 1.427 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.513 -3.135 1.116 1.00 0.00 C ATOM 0 H LEU A 5 -7.619 -5.941 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.377 -6.023 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.069 -4.711 -0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.231 -3.475 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.372 -4.912 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.163 -2.969 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.149 -3.844 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.932 -2.315 0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.638 -2.879 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.406 -2.222 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.387 -3.687 0.770 1.00 0.00 H new ATOM 83 N ILE A 6 -10.136 -4.206 -2.703 1.00 0.00 N ATOM 84 CA ILE A 6 -11.209 -3.546 -3.409 1.00 0.00 C ATOM 85 C ILE A 6 -12.318 -4.531 -3.717 1.00 0.00 C ATOM 86 O ILE A 6 -13.476 -4.157 -3.894 1.00 0.00 O ATOM 87 CB ILE A 6 -10.657 -2.974 -4.699 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.487 -2.038 -4.388 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.751 -2.204 -5.416 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.805 -1.621 -5.693 1.00 0.00 C ATOM 0 H ILE A 6 -9.238 -4.177 -3.185 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.619 -2.748 -2.790 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.306 -3.786 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.844 -1.157 -3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.771 -2.538 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.357 -1.791 -6.345 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.581 -2.874 -5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.102 -1.393 -4.779 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.972 -0.954 -5.471 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.434 -2.507 -6.209 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.523 -1.105 -6.330 1.00 0.00 H new ATOM 102 N VAL A 7 -11.941 -5.792 -3.779 1.00 0.00 N ATOM 103 CA VAL A 7 -12.871 -6.858 -4.063 1.00 0.00 C ATOM 104 C VAL A 7 -13.771 -7.100 -2.865 1.00 0.00 C ATOM 105 O VAL A 7 -14.986 -7.236 -2.989 1.00 0.00 O ATOM 106 CB VAL A 7 -12.052 -8.107 -4.407 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.572 -9.323 -3.649 1.00 0.00 C ATOM 108 CG2 VAL A 7 -12.119 -8.359 -5.909 1.00 0.00 C ATOM 0 H VAL A 7 -10.981 -6.103 -3.633 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.517 -6.599 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.017 -7.940 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.975 -10.197 -3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.500 -9.141 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.613 -9.502 -3.918 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.537 -9.247 -6.155 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.157 -8.511 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.712 -7.499 -6.441 1.00 0.00 H new ATOM 118 N HIS A 8 -13.151 -7.144 -1.710 1.00 0.00 N ATOM 119 CA HIS A 8 -13.881 -7.361 -0.468 1.00 0.00 C ATOM 120 C HIS A 8 -14.689 -6.120 -0.123 1.00 0.00 C ATOM 121 O HIS A 8 -15.692 -6.186 0.588 1.00 0.00 O ATOM 122 CB HIS A 8 -12.905 -7.676 0.668 1.00 0.00 C ATOM 123 CG HIS A 8 -13.674 -8.121 1.881 1.00 0.00 C ATOM 124 ND1 HIS A 8 -14.469 -7.253 2.612 1.00 0.00 N ATOM 125 CD2 HIS A 8 -13.780 -9.341 2.504 1.00 0.00 C ATOM 126 CE1 HIS A 8 -15.013 -7.954 3.623 1.00 0.00 C ATOM 127 NE2 HIS A 8 -14.626 -9.232 3.604 1.00 0.00 N ATOM 0 H HIS A 8 -12.143 -7.033 -1.596 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.557 -8.206 -0.598 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.210 -8.456 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.309 -6.794 0.905 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -14.615 -6.262 2.419 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.283 -10.246 2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.681 -7.534 4.360 1.00 0.00 H new ATOM 135 N GLN A 9 -14.228 -4.988 -0.634 1.00 0.00 N ATOM 136 CA GLN A 9 -14.871 -3.716 -0.401 1.00 0.00 C ATOM 137 C GLN A 9 -16.047 -3.511 -1.358 1.00 0.00 C ATOM 138 O GLN A 9 -17.055 -2.905 -0.993 1.00 0.00 O ATOM 139 CB GLN A 9 -13.819 -2.630 -0.618 1.00 0.00 C ATOM 140 CG GLN A 9 -13.153 -2.251 0.713 1.00 0.00 C ATOM 141 CD GLN A 9 -13.745 -0.952 1.253 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.945 -0.713 1.119 1.00 0.00 O ATOM 143 NE2 GLN A 9 -12.969 -0.096 1.860 1.00 0.00 N ATOM 0 H GLN A 9 -13.396 -4.932 -1.222 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.270 -3.677 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.064 -2.982 -1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.283 -1.750 -1.063 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.294 -3.052 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.079 -2.137 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.975 -0.297 1.969 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.357 0.774 2.225 1.00 0.00 H new ATOM 152 N ARG A 10 -15.911 -4.010 -2.585 1.00 0.00 N ATOM 153 CA ARG A 10 -16.968 -3.863 -3.575 1.00 0.00 C ATOM 154 C ARG A 10 -18.134 -4.796 -3.259 1.00 0.00 C ATOM 155 O ARG A 10 -19.265 -4.561 -3.687 1.00 0.00 O ATOM 156 CB ARG A 10 -16.419 -4.146 -4.986 1.00 0.00 C ATOM 157 CG ARG A 10 -16.409 -5.657 -5.280 1.00 0.00 C ATOM 158 CD ARG A 10 -17.651 -6.037 -6.095 1.00 0.00 C ATOM 159 NE ARG A 10 -17.882 -7.475 -6.020 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.154 -8.325 -6.736 1.00 0.00 C ATOM 161 NH1 ARG A 10 -16.211 -7.878 -7.520 1.00 0.00 N ATOM 162 NH2 ARG A 10 -17.380 -9.608 -6.654 1.00 0.00 N ATOM 0 H ARG A 10 -15.087 -4.514 -2.912 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.333 -2.837 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.030 -3.631 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -15.408 -3.748 -5.074 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.507 -5.924 -5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.390 -6.218 -4.346 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.521 -5.501 -5.716 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.519 -5.736 -7.134 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.615 -7.834 -5.408 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.033 -6.876 -7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.652 -8.531 -8.069 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.116 -9.958 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.821 -10.260 -7.204 1.00 0.00 H new ATOM 176 N LEU A 11 -17.848 -5.852 -2.507 1.00 0.00 N ATOM 177 CA LEU A 11 -18.865 -6.815 -2.135 1.00 0.00 C ATOM 178 C LEU A 11 -19.709 -6.277 -0.985 1.00 0.00 C ATOM 179 O LEU A 11 -20.935 -6.385 -0.995 1.00 0.00 O ATOM 180 CB LEU A 11 -18.191 -8.124 -1.718 1.00 0.00 C ATOM 181 CG LEU A 11 -17.859 -8.961 -2.961 1.00 0.00 C ATOM 182 CD1 LEU A 11 -16.692 -9.903 -2.649 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.080 -9.793 -3.369 1.00 0.00 C ATOM 0 H LEU A 11 -16.917 -6.059 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.518 -6.995 -2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.280 -7.912 -1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.849 -8.687 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 11 -17.585 -8.292 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.457 -10.497 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.818 -9.317 -2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -16.969 -10.566 -1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -18.838 -10.385 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.357 -10.458 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -19.914 -9.129 -3.595 1.00 0.00 H new ATOM 195 N PHE A 12 -19.040 -5.694 0.005 1.00 0.00 N ATOM 196 CA PHE A 12 -19.729 -5.139 1.163 1.00 0.00 C ATOM 197 C PHE A 12 -20.071 -3.671 0.925 1.00 0.00 C ATOM 198 O PHE A 12 -21.188 -3.347 0.521 1.00 0.00 O ATOM 199 CB PHE A 12 -18.838 -5.267 2.402 1.00 0.00 C ATOM 200 CG PHE A 12 -18.984 -6.651 2.995 1.00 0.00 C ATOM 201 CD1 PHE A 12 -18.685 -7.778 2.222 1.00 0.00 C ATOM 202 CD2 PHE A 12 -19.419 -6.805 4.318 1.00 0.00 C ATOM 203 CE1 PHE A 12 -18.821 -9.060 2.769 1.00 0.00 C ATOM 204 CE2 PHE A 12 -19.554 -8.086 4.865 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.256 -9.214 4.091 1.00 0.00 C ATOM 0 H PHE A 12 -18.025 -5.594 0.028 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.654 -5.693 1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.797 -5.084 2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.114 -4.514 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -18.349 -7.659 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.650 -5.935 4.915 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -18.590 -9.930 2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -19.888 -8.205 5.885 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.362 -10.202 4.513 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.169 -2.756 1.152 1.00 0.00 N TER 218 NH2 A 13