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 Single : A 1 SER N :NH3+ -120:sc= 0.137 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -6.62! C(o=-6.6!,f=-7!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.274 -4.644 -7.864 1.00 0.00 N ATOM 2 CA SER A 1 -2.255 -5.433 -6.600 1.00 0.00 C ATOM 3 C SER A 1 -3.318 -4.891 -5.649 1.00 0.00 C ATOM 4 O SER A 1 -4.117 -4.031 -6.021 1.00 0.00 O ATOM 5 CB SER A 1 -0.873 -5.323 -5.957 1.00 0.00 C ATOM 6 OG SER A 1 0.110 -5.783 -6.875 1.00 0.00 O ATOM 0 H1 SER A 1 -2.482 -5.275 -8.664 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.007 -3.908 -7.803 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.346 -4.197 -8.008 1.00 0.00 H new ATOM 0 HA SER A 1 -2.468 -6.480 -6.814 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.671 -4.289 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.837 -5.914 -5.042 1.00 0.00 H new ATOM 0 HG SER A 1 0.998 -5.712 -6.466 1.00 0.00 H new ATOM 14 N ARG A 2 -3.322 -5.401 -4.420 1.00 0.00 N ATOM 15 CA ARG A 2 -4.293 -4.962 -3.421 1.00 0.00 C ATOM 16 C ARG A 2 -5.704 -5.052 -3.982 1.00 0.00 C ATOM 17 O ARG A 2 -6.664 -4.592 -3.364 1.00 0.00 O ATOM 18 CB ARG A 2 -3.994 -3.520 -2.987 1.00 0.00 C ATOM 19 CG ARG A 2 -2.530 -3.184 -3.288 1.00 0.00 C ATOM 20 CD ARG A 2 -2.067 -2.041 -2.380 1.00 0.00 C ATOM 21 NE ARG A 2 -3.164 -1.110 -2.146 1.00 0.00 N ATOM 22 CZ ARG A 2 -3.126 -0.242 -1.141 1.00 0.00 C ATOM 23 NH1 ARG A 2 -2.095 -0.213 -0.342 1.00 0.00 N ATOM 24 NH2 ARG A 2 -4.121 0.580 -0.951 1.00 0.00 N ATOM 0 H ARG A 2 -2.669 -6.113 -4.093 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.216 -5.616 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.652 -2.828 -3.513 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.193 -3.402 -1.922 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.905 -4.063 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.420 -2.898 -4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.711 -2.442 -1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.228 -1.518 -2.840 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.975 -1.125 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.318 -0.857 -0.489 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.066 0.454 0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.928 0.556 -1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.092 1.246 -0.179 1.00 0.00 H new ATOM 38 N SER A 3 -5.815 -5.651 -5.156 1.00 0.00 N ATOM 39 CA SER A 3 -7.111 -5.806 -5.806 1.00 0.00 C ATOM 40 C SER A 3 -8.024 -6.689 -4.968 1.00 0.00 C ATOM 41 O SER A 3 -9.245 -6.652 -5.113 1.00 0.00 O ATOM 42 CB SER A 3 -6.936 -6.420 -7.195 1.00 0.00 C ATOM 43 OG SER A 3 -5.882 -5.752 -7.875 1.00 0.00 O ATOM 0 H SER A 3 -5.029 -6.037 -5.679 1.00 0.00 H new ATOM 0 HA SER A 3 -7.565 -4.820 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.712 -7.483 -7.109 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.863 -6.334 -7.763 1.00 0.00 H new ATOM 0 HG SER A 3 -5.766 -6.145 -8.765 1.00 0.00 H new ATOM 49 N GLU A 4 -7.421 -7.478 -4.089 1.00 0.00 N ATOM 50 CA GLU A 4 -8.184 -8.367 -3.225 1.00 0.00 C ATOM 51 C GLU A 4 -8.977 -7.560 -2.203 1.00 0.00 C ATOM 52 O GLU A 4 -9.967 -8.038 -1.649 1.00 0.00 O ATOM 53 CB GLU A 4 -7.245 -9.336 -2.502 1.00 0.00 C ATOM 54 CG GLU A 4 -6.241 -8.544 -1.662 1.00 0.00 C ATOM 55 CD GLU A 4 -5.152 -9.474 -1.136 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.368 -10.676 -1.151 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.119 -8.973 -0.725 1.00 0.00 O ATOM 0 H GLU A 4 -6.411 -7.520 -3.956 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.878 -8.937 -3.842 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.819 -10.007 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.719 -9.958 -3.226 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.795 -7.752 -2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.752 -8.061 -0.829 1.00 0.00 H new ATOM 64 N LEU A 5 -8.536 -6.329 -1.968 1.00 0.00 N ATOM 65 CA LEU A 5 -9.203 -5.451 -1.024 1.00 0.00 C ATOM 66 C LEU A 5 -10.420 -4.816 -1.683 1.00 0.00 C ATOM 67 O LEU A 5 -11.534 -4.876 -1.163 1.00 0.00 O ATOM 68 CB LEU A 5 -8.224 -4.362 -0.589 1.00 0.00 C ATOM 69 CG LEU A 5 -8.433 -4.021 0.891 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.212 -3.273 1.415 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.675 -3.139 1.043 1.00 0.00 C ATOM 0 H LEU A 5 -7.719 -5.920 -2.421 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.531 -6.022 -0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.200 -4.698 -0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.367 -3.470 -1.199 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.570 -4.941 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.358 -3.029 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.327 -3.900 1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.076 -2.354 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.823 -2.897 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.540 -2.219 0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.548 -3.672 0.667 1.00 0.00 H new ATOM 83 N ILE A 6 -10.184 -4.216 -2.842 1.00 0.00 N ATOM 84 CA ILE A 6 -11.233 -3.573 -3.601 1.00 0.00 C ATOM 85 C ILE A 6 -12.314 -4.576 -3.948 1.00 0.00 C ATOM 86 O ILE A 6 -13.467 -4.221 -4.190 1.00 0.00 O ATOM 87 CB ILE A 6 -10.633 -3.007 -4.871 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.490 -2.048 -4.519 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.704 -2.261 -5.646 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.729 -1.653 -5.790 1.00 0.00 C ATOM 0 H ILE A 6 -9.262 -4.165 -3.276 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.678 -2.773 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.243 -3.821 -5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.888 -1.158 -4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.811 -2.523 -3.811 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.274 -1.853 -6.561 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.513 -2.946 -5.900 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.095 -1.448 -5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.918 -0.972 -5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.317 -2.546 -6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.410 -1.160 -6.484 1.00 0.00 H new ATOM 102 N VAL A 7 -11.915 -5.832 -3.969 1.00 0.00 N ATOM 103 CA VAL A 7 -12.811 -6.918 -4.281 1.00 0.00 C ATOM 104 C VAL A 7 -13.767 -7.154 -3.125 1.00 0.00 C ATOM 105 O VAL A 7 -14.975 -7.307 -3.309 1.00 0.00 O ATOM 106 CB VAL A 7 -11.953 -8.159 -4.561 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.472 -9.368 -3.789 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.962 -8.452 -6.058 1.00 0.00 C ATOM 0 H VAL A 7 -10.958 -6.125 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.418 -6.686 -5.156 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.933 -7.961 -4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.846 -10.234 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.443 -9.157 -2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.499 -9.578 -4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.353 -9.333 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.985 -8.635 -6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.554 -7.598 -6.598 1.00 0.00 H new ATOM 118 N HIS A 8 -13.201 -7.175 -1.940 1.00 0.00 N ATOM 119 CA HIS A 8 -13.981 -7.389 -0.726 1.00 0.00 C ATOM 120 C HIS A 8 -14.777 -6.138 -0.386 1.00 0.00 C ATOM 121 O HIS A 8 -15.894 -6.214 0.126 1.00 0.00 O ATOM 122 CB HIS A 8 -13.055 -7.744 0.438 1.00 0.00 C ATOM 123 CG HIS A 8 -13.870 -7.915 1.690 1.00 0.00 C ATOM 124 ND1 HIS A 8 -14.148 -9.162 2.227 1.00 0.00 N ATOM 125 CD2 HIS A 8 -14.476 -7.006 2.519 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.892 -8.971 3.332 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.122 -7.674 3.555 1.00 0.00 N ATOM 0 H HIS A 8 -12.201 -7.047 -1.783 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.672 -8.214 -0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.511 -8.662 0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.312 -6.959 0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -14.455 -5.934 2.388 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.258 -9.769 3.961 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.656 -7.262 4.320 1.00 0.00 H new ATOM 135 N GLN A 9 -14.188 -4.992 -0.679 1.00 0.00 N ATOM 136 CA GLN A 9 -14.816 -3.717 -0.418 1.00 0.00 C ATOM 137 C GLN A 9 -16.020 -3.512 -1.337 1.00 0.00 C ATOM 138 O GLN A 9 -16.993 -2.857 -0.964 1.00 0.00 O ATOM 139 CB GLN A 9 -13.771 -2.627 -0.661 1.00 0.00 C ATOM 140 CG GLN A 9 -13.152 -2.169 0.667 1.00 0.00 C ATOM 141 CD GLN A 9 -13.843 -0.903 1.169 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.790 -0.981 1.953 1.00 0.00 O ATOM 143 NE2 GLN A 9 -13.423 0.263 0.764 1.00 0.00 N ATOM 0 H GLN A 9 -13.263 -4.923 -1.103 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.177 -3.678 0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.990 -3.004 -1.322 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.233 -1.778 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.245 -2.961 1.411 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.087 -1.981 0.533 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.639 0.325 0.115 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.879 1.113 1.096 1.00 0.00 H new ATOM 152 N ARG A 10 -15.947 -4.080 -2.537 1.00 0.00 N ATOM 153 CA ARG A 10 -17.035 -3.958 -3.495 1.00 0.00 C ATOM 154 C ARG A 10 -18.245 -4.748 -3.014 1.00 0.00 C ATOM 155 O ARG A 10 -19.389 -4.366 -3.256 1.00 0.00 O ATOM 156 CB ARG A 10 -16.587 -4.485 -4.864 1.00 0.00 C ATOM 157 CG ARG A 10 -15.748 -3.419 -5.585 1.00 0.00 C ATOM 158 CD ARG A 10 -16.661 -2.520 -6.424 1.00 0.00 C ATOM 159 NE ARG A 10 -15.870 -1.519 -7.133 1.00 0.00 N ATOM 160 CZ ARG A 10 -15.573 -0.350 -6.571 1.00 0.00 C ATOM 161 NH1 ARG A 10 -15.988 -0.082 -5.364 1.00 0.00 N ATOM 162 NH2 ARG A 10 -14.865 0.527 -7.227 1.00 0.00 N ATOM 0 H ARG A 10 -15.150 -4.625 -2.866 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.308 -2.907 -3.586 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.003 -5.397 -4.739 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.458 -4.744 -5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.201 -2.820 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.007 -3.898 -6.225 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.221 -3.124 -7.138 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.391 -2.028 -5.780 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.539 -1.719 -8.077 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.540 -0.769 -4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.760 0.814 -4.934 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.539 0.317 -8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.637 1.423 -6.797 1.00 0.00 H new ATOM 176 N LEU A 11 -17.976 -5.853 -2.329 1.00 0.00 N ATOM 177 CA LEU A 11 -19.032 -6.700 -1.811 1.00 0.00 C ATOM 178 C LEU A 11 -19.618 -6.102 -0.536 1.00 0.00 C ATOM 179 O LEU A 11 -20.834 -6.082 -0.349 1.00 0.00 O ATOM 180 CB LEU A 11 -18.461 -8.090 -1.518 1.00 0.00 C ATOM 181 CG LEU A 11 -18.433 -8.927 -2.804 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.350 -10.002 -2.693 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.793 -9.602 -3.014 1.00 0.00 C ATOM 0 H LEU A 11 -17.032 -6.180 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.827 -6.776 -2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.454 -8.000 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -19.067 -8.589 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.217 -8.274 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.331 -10.596 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.379 -9.527 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.566 -10.650 -1.844 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.768 -10.195 -3.928 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -20.012 -10.251 -2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.568 -8.840 -3.097 1.00 0.00 H new ATOM 195 N PHE A 12 -18.742 -5.616 0.337 1.00 0.00 N ATOM 196 CA PHE A 12 -19.175 -5.019 1.593 1.00 0.00 C ATOM 197 C PHE A 12 -19.515 -3.544 1.394 1.00 0.00 C ATOM 198 O PHE A 12 -18.921 -2.874 0.549 1.00 0.00 O ATOM 199 CB PHE A 12 -18.065 -5.158 2.639 1.00 0.00 C ATOM 200 CG PHE A 12 -18.103 -6.544 3.240 1.00 0.00 C ATOM 201 CD1 PHE A 12 -17.771 -7.656 2.455 1.00 0.00 C ATOM 202 CD2 PHE A 12 -18.472 -6.720 4.580 1.00 0.00 C ATOM 203 CE1 PHE A 12 -17.806 -8.941 3.010 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.506 -8.006 5.134 1.00 0.00 C ATOM 205 CZ PHE A 12 -18.174 -9.116 4.349 1.00 0.00 C ATOM 0 H PHE A 12 -17.732 -5.624 0.198 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.068 -5.539 1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.094 -4.977 2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -18.192 -4.409 3.420 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -17.488 -7.522 1.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -18.730 -5.864 5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.549 -9.798 2.405 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -18.789 -8.141 6.168 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.202 -10.107 4.776 1.00 0.00 H new HETATM 215 N NH2 A 13 -20.443 -2.995 2.130 1.00 0.00 N TER 218 NH2 A 13