USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 133:sc= -0.0161 (180deg=-0.456) USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= -0.274 (180deg=-1.81!) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.0262 (180deg=-0.418) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.037 -1.208 -0.679 1.00 0.00 N ATOM 72 CA LEU A 4 6.835 -1.167 -1.560 1.00 0.00 C ATOM 73 C LEU A 4 5.592 -1.557 -0.761 1.00 0.00 C ATOM 74 O LEU A 4 4.473 -1.362 -1.192 1.00 0.00 O ATOM 75 CB LEU A 4 7.111 -2.181 -2.671 1.00 0.00 C ATOM 76 CG LEU A 4 7.516 -1.441 -3.947 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.320 -2.377 -4.852 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.258 -0.978 -4.683 1.00 0.00 C ATOM 0 HA LEU A 4 6.653 -0.173 -1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.904 -2.864 -2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.223 -2.786 -2.855 1.00 0.00 H new ATOM 0 HG LEU A 4 8.128 -0.577 -3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.607 -1.847 -5.760 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.216 -2.710 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.711 -3.242 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.543 -0.450 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.648 -1.844 -4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.685 -0.310 -4.040 1.00 0.00 H new ATOM 90 N PHE A 5 5.786 -2.100 0.406 1.00 0.00 N ATOM 91 CA PHE A 5 4.628 -2.501 1.251 1.00 0.00 C ATOM 92 C PHE A 5 3.651 -1.337 1.383 1.00 0.00 C ATOM 93 O PHE A 5 2.478 -1.515 1.645 1.00 0.00 O ATOM 94 CB PHE A 5 5.235 -2.848 2.610 1.00 0.00 C ATOM 95 CG PHE A 5 4.339 -3.820 3.338 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.222 -5.141 2.889 1.00 0.00 C ATOM 97 CD2 PHE A 5 3.627 -3.398 4.467 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.395 -6.041 3.573 1.00 0.00 C ATOM 99 CE2 PHE A 5 2.799 -4.297 5.148 1.00 0.00 C ATOM 100 CZ PHE A 5 2.683 -5.618 4.702 1.00 0.00 C ATOM 0 H PHE A 5 6.702 -2.285 0.814 1.00 0.00 H new ATOM 0 HA PHE A 5 4.073 -3.338 0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.225 -3.283 2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.362 -1.943 3.203 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.769 -5.466 2.016 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.717 -2.379 4.812 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.307 -7.061 3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.249 -3.971 6.018 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.044 -6.312 5.229 1.00 0.00 H new ATOM 110 N LYS A 6 4.134 -0.146 1.199 1.00 0.00 N ATOM 111 CA LYS A 6 3.246 1.047 1.307 1.00 0.00 C ATOM 112 C LYS A 6 2.373 1.165 0.056 1.00 0.00 C ATOM 113 O LYS A 6 1.550 2.052 -0.058 1.00 0.00 O ATOM 114 CB LYS A 6 4.189 2.247 1.430 1.00 0.00 C ATOM 115 CG LYS A 6 5.239 2.195 0.320 1.00 0.00 C ATOM 116 CD LYS A 6 5.110 3.434 -0.565 1.00 0.00 C ATOM 117 CE LYS A 6 4.859 3.002 -2.011 1.00 0.00 C ATOM 118 NZ LYS A 6 6.186 2.547 -2.516 1.00 0.00 N ATOM 0 H LYS A 6 5.109 0.058 0.977 1.00 0.00 H new ATOM 0 HA LYS A 6 2.571 0.983 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.622 3.175 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.676 2.240 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.238 2.147 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.107 1.293 -0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.291 4.061 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.019 4.033 -0.505 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.122 2.200 -2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.472 3.828 -2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.078 1.635 -3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.565 3.252 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.842 2.437 -1.717 1.00 0.00 H new ATOM 132 N LYS A 7 2.539 0.270 -0.880 1.00 0.00 N ATOM 133 CA LYS A 7 1.714 0.326 -2.120 1.00 0.00 C ATOM 134 C LYS A 7 0.683 -0.801 -2.106 1.00 0.00 C ATOM 135 O LYS A 7 -0.319 -0.755 -2.792 1.00 0.00 O ATOM 136 CB LYS A 7 2.708 0.137 -3.268 1.00 0.00 C ATOM 137 CG LYS A 7 1.996 0.346 -4.605 1.00 0.00 C ATOM 138 CD LYS A 7 2.578 -0.612 -5.647 1.00 0.00 C ATOM 139 CE LYS A 7 3.688 0.095 -6.431 1.00 0.00 C ATOM 140 NZ LYS A 7 3.012 1.216 -7.143 1.00 0.00 N ATOM 0 H LYS A 7 3.210 -0.497 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 7 1.164 1.262 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.532 0.844 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.140 -0.863 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.926 0.170 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.116 1.378 -4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.975 -1.501 -5.157 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.794 -0.946 -6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.467 0.465 -5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.168 -0.586 -7.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.427 1.326 -8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.997 1.009 -7.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.139 2.096 -6.604 1.00 0.00 H new ATOM 154 N ILE A 8 0.925 -1.811 -1.325 1.00 0.00 N ATOM 155 CA ILE A 8 -0.036 -2.948 -1.254 1.00 0.00 C ATOM 156 C ILE A 8 -1.133 -2.656 -0.236 1.00 0.00 C ATOM 157 O ILE A 8 -2.212 -3.213 -0.292 1.00 0.00 O ATOM 158 CB ILE A 8 0.800 -4.156 -0.828 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.039 -4.260 -1.724 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.038 -5.431 -0.958 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.616 -4.657 -3.139 1.00 0.00 C ATOM 0 H ILE A 8 1.748 -1.901 -0.730 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.536 -3.123 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 8 1.112 -4.035 0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.566 -3.306 -1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.732 -4.998 -1.320 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.559 -6.291 -0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.917 -5.355 -0.318 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.353 -5.555 -1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.498 -4.731 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.108 -5.621 -3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.940 -3.903 -3.542 1.00 0.00 H new ATOM 173 N LYS A 9 -0.876 -1.775 0.682 1.00 0.00 N ATOM 174 CA LYS A 9 -1.920 -1.439 1.688 1.00 0.00 C ATOM 175 C LYS A 9 -2.901 -0.456 1.068 1.00 0.00 C ATOM 176 O LYS A 9 -4.092 -0.501 1.305 1.00 0.00 O ATOM 177 CB LYS A 9 -1.175 -0.807 2.874 1.00 0.00 C ATOM 178 CG LYS A 9 -0.623 0.571 2.486 1.00 0.00 C ATOM 179 CD LYS A 9 -1.744 1.617 2.530 1.00 0.00 C ATOM 180 CE LYS A 9 -1.497 2.591 3.683 1.00 0.00 C ATOM 181 NZ LYS A 9 -1.600 1.757 4.913 1.00 0.00 N ATOM 0 H LYS A 9 0.006 -1.273 0.782 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.487 -2.311 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.849 -0.709 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.359 -1.458 3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.178 0.856 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.191 0.530 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.785 2.160 1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.708 1.125 2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.516 3.058 3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.233 3.395 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.782 2.370 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.381 1.078 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.709 1.240 5.058 1.00 0.00 H new ATOM 195 N PHE A 10 -2.396 0.427 0.266 1.00 0.00 N ATOM 196 CA PHE A 10 -3.270 1.428 -0.398 1.00 0.00 C ATOM 197 C PHE A 10 -4.143 0.723 -1.426 1.00 0.00 C ATOM 198 O PHE A 10 -5.185 1.209 -1.819 1.00 0.00 O ATOM 199 CB PHE A 10 -2.310 2.402 -1.078 1.00 0.00 C ATOM 200 CG PHE A 10 -2.731 3.823 -0.789 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.626 4.476 -1.645 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.223 4.489 0.333 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.013 5.794 -1.380 1.00 0.00 C ATOM 204 CE2 PHE A 10 -2.610 5.808 0.598 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.505 6.461 -0.258 1.00 0.00 C ATOM 0 H PHE A 10 -1.405 0.502 0.037 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.933 1.943 0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.294 2.234 -0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.302 2.227 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.018 3.962 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.533 3.985 0.994 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.704 6.297 -2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.218 6.322 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.804 7.479 -0.053 1.00 0.00 H new ATOM 215 N LEU A 11 -3.722 -0.431 -1.850 1.00 0.00 N ATOM 216 CA LEU A 11 -4.525 -1.193 -2.848 1.00 0.00 C ATOM 217 C LEU A 11 -5.588 -2.024 -2.128 1.00 0.00 C ATOM 218 O LEU A 11 -6.343 -2.756 -2.739 1.00 0.00 O ATOM 219 CB LEU A 11 -3.523 -2.098 -3.573 1.00 0.00 C ATOM 220 CG LEU A 11 -2.743 -1.279 -4.608 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.925 -2.221 -5.495 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.721 -0.484 -5.475 1.00 0.00 C ATOM 0 H LEU A 11 -2.858 -0.882 -1.551 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.047 -0.540 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.835 -2.544 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.047 -2.918 -4.064 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.072 -0.591 -4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.371 -1.638 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.226 -2.786 -4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.595 -2.911 -6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.165 0.098 -6.210 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.393 -1.171 -5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.302 0.189 -4.844 1.00 0.00 H new ATOM 234 N HIS A 12 -5.654 -1.913 -0.829 1.00 0.00 N ATOM 235 CA HIS A 12 -6.663 -2.684 -0.063 1.00 0.00 C ATOM 236 C HIS A 12 -7.379 -1.763 0.921 1.00 0.00 C ATOM 237 O HIS A 12 -8.578 -1.828 1.104 1.00 0.00 O ATOM 238 CB HIS A 12 -5.853 -3.743 0.679 1.00 0.00 C ATOM 239 CG HIS A 12 -6.036 -5.080 0.016 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.675 -6.137 0.644 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.664 -5.547 -1.219 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.669 -7.179 -0.210 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.065 -6.873 -1.360 1.00 0.00 N ATOM 0 H HIS A 12 -5.047 -1.317 -0.266 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.430 -3.128 -0.698 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.798 -3.470 0.683 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.173 -3.796 1.720 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.139 -4.973 -1.969 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.100 -8.144 0.009 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.927 -7.480 -2.168 1.00 0.00 H new ATOM 251 N SER A 13 -6.638 -0.905 1.549 1.00 0.00 N ATOM 252 CA SER A 13 -7.243 0.041 2.530 1.00 0.00 C ATOM 253 C SER A 13 -7.765 1.284 1.815 1.00 0.00 C ATOM 254 O SER A 13 -8.689 1.936 2.264 1.00 0.00 O ATOM 255 CB SER A 13 -6.107 0.409 3.482 1.00 0.00 C ATOM 256 OG SER A 13 -6.447 1.603 4.176 1.00 0.00 O ATOM 0 H SER A 13 -5.629 -0.813 1.428 1.00 0.00 H new ATOM 0 HA SER A 13 -8.089 -0.400 3.057 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.934 -0.401 4.191 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.181 0.549 2.925 1.00 0.00 H new ATOM 0 HG SER A 13 -5.721 1.843 4.790 1.00 0.00 H new ATOM 262 N ALA A 14 -7.176 1.618 0.708 1.00 0.00 N ATOM 263 CA ALA A 14 -7.626 2.821 -0.050 1.00 0.00 C ATOM 264 C ALA A 14 -8.778 2.457 -0.985 1.00 0.00 C ATOM 265 O ALA A 14 -9.421 3.314 -1.559 1.00 0.00 O ATOM 266 CB ALA A 14 -6.403 3.275 -0.849 1.00 0.00 C ATOM 0 H ALA A 14 -6.397 1.110 0.289 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.991 3.609 0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.658 4.159 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.590 3.515 -0.164 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.089 2.475 -1.519 1.00 0.00 H new