USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 9 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0147) USER MOD Single : A 14 HIS : no HD1:sc= -0.823 K(o=-0.82,f=-2.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0305 (180deg=-0.317) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 6.579 8.380 4.022 1.00 71.43 N ATOM 73 CA GLY A 5 7.507 9.464 3.735 1.00 44.04 C ATOM 74 C GLY A 5 7.947 10.220 4.977 1.00 44.30 C ATOM 75 O GLY A 5 9.133 10.271 5.294 1.00 23.20 O ATOM 0 HA2 GLY A 5 8.386 9.058 3.234 1.00 44.04 H new ATOM 0 HA3 GLY A 5 7.038 10.161 3.041 1.00 44.04 H new ATOM 79 N LEU A 6 6.987 10.772 5.704 1.00 11.12 N ATOM 80 CA LEU A 6 7.282 11.538 6.908 1.00 61.34 C ATOM 81 C LEU A 6 7.061 10.686 8.147 1.00 55.22 C ATOM 82 O LEU A 6 7.221 11.153 9.271 1.00 11.24 O ATOM 83 CB LEU A 6 6.413 12.801 6.983 1.00 61.12 C ATOM 84 CG LEU A 6 6.794 13.935 6.025 1.00 1.42 C ATOM 85 CD1 LEU A 6 8.266 14.280 6.163 1.00 23.41 C ATOM 86 CD2 LEU A 6 6.457 13.579 4.585 1.00 73.41 C ATOM 0 H LEU A 6 5.994 10.704 5.481 1.00 11.12 H new ATOM 0 HA LEU A 6 8.329 11.840 6.865 1.00 61.34 H new ATOM 0 HB2 LEU A 6 5.379 12.519 6.787 1.00 61.12 H new ATOM 0 HB3 LEU A 6 6.451 13.185 8.003 1.00 61.12 H new ATOM 0 HG LEU A 6 6.207 14.813 6.296 1.00 1.42 H new ATOM 0 HD11 LEU A 6 8.517 15.087 5.475 1.00 23.41 H new ATOM 0 HD12 LEU A 6 8.471 14.598 7.185 1.00 23.41 H new ATOM 0 HD13 LEU A 6 8.869 13.403 5.928 1.00 23.41 H new ATOM 0 HD21 LEU A 6 6.739 14.404 3.931 1.00 73.41 H new ATOM 0 HD22 LEU A 6 7.004 12.682 4.295 1.00 73.41 H new ATOM 0 HD23 LEU A 6 5.386 13.396 4.497 1.00 73.41 H new ATOM 98 N GLY A 7 6.705 9.426 7.934 1.00 24.33 N ATOM 99 CA GLY A 7 6.445 8.537 9.048 1.00 60.24 C ATOM 100 C GLY A 7 5.288 9.015 9.903 1.00 43.51 C ATOM 101 O GLY A 7 5.427 9.159 11.112 1.00 53.11 O ATOM 0 H GLY A 7 6.592 9.005 7.012 1.00 24.33 H new ATOM 0 HA2 GLY A 7 6.227 7.538 8.670 1.00 60.24 H new ATOM 0 HA3 GLY A 7 7.341 8.457 9.664 1.00 60.24 H new ATOM 105 N ARG A 8 4.147 9.265 9.270 1.00 51.41 N ATOM 106 CA ARG A 8 2.965 9.750 9.981 1.00 53.51 C ATOM 107 C ARG A 8 2.426 8.683 10.930 1.00 25.31 C ATOM 108 O ARG A 8 2.067 8.975 12.069 1.00 53.34 O ATOM 109 CB ARG A 8 1.881 10.182 8.989 1.00 42.24 C ATOM 110 CG ARG A 8 2.321 11.313 8.071 1.00 24.02 C ATOM 111 CD ARG A 8 1.205 11.751 7.137 1.00 44.04 C ATOM 112 NE ARG A 8 1.638 12.798 6.213 1.00 62.22 N ATOM 113 CZ ARG A 8 0.876 13.295 5.238 1.00 2.15 C ATOM 114 NH1 ARG A 8 -0.354 12.832 5.045 1.00 42.32 N ATOM 115 NH2 ARG A 8 1.354 14.252 4.448 1.00 64.42 N ATOM 0 H ARG A 8 4.013 9.141 8.266 1.00 51.41 H new ATOM 0 HA ARG A 8 3.257 10.617 10.574 1.00 53.51 H new ATOM 0 HB2 ARG A 8 1.590 9.324 8.383 1.00 42.24 H new ATOM 0 HB3 ARG A 8 0.996 10.496 9.543 1.00 42.24 H new ATOM 0 HG2 ARG A 8 2.646 12.162 8.672 1.00 24.02 H new ATOM 0 HG3 ARG A 8 3.181 10.990 7.483 1.00 24.02 H new ATOM 0 HD2 ARG A 8 0.850 10.891 6.569 1.00 44.04 H new ATOM 0 HD3 ARG A 8 0.362 12.114 7.725 1.00 44.04 H new ATOM 0 HE ARG A 8 2.581 13.171 6.321 1.00 62.22 H new ATOM 0 HH11 ARG A 8 -0.720 12.092 5.644 1.00 42.32 H new ATOM 0 HH12 ARG A 8 -0.932 13.216 4.298 1.00 42.32 H new ATOM 0 HH21 ARG A 8 2.301 14.604 4.589 1.00 64.42 H new ATOM 0 HH22 ARG A 8 0.774 14.634 3.701 1.00 64.42 H new ATOM 129 N LYS A 9 2.382 7.441 10.458 1.00 41.52 N ATOM 130 CA LYS A 9 1.959 6.320 11.292 1.00 3.32 C ATOM 131 C LYS A 9 3.117 5.892 12.192 1.00 24.15 C ATOM 132 O LYS A 9 2.921 5.338 13.272 1.00 53.14 O ATOM 133 CB LYS A 9 1.509 5.153 10.408 1.00 75.30 C ATOM 134 CG LYS A 9 0.817 4.024 11.159 1.00 50.33 C ATOM 135 CD LYS A 9 -0.467 4.499 11.825 1.00 61.44 C ATOM 136 CE LYS A 9 -1.307 3.338 12.337 1.00 71.11 C ATOM 137 NZ LYS A 9 -0.584 2.510 13.335 1.00 64.24 N ATOM 0 H LYS A 9 2.634 7.185 9.503 1.00 41.52 H new ATOM 0 HA LYS A 9 1.119 6.626 11.915 1.00 3.32 H new ATOM 0 HB2 LYS A 9 0.831 5.533 9.643 1.00 75.30 H new ATOM 0 HB3 LYS A 9 2.379 4.749 9.891 1.00 75.30 H new ATOM 0 HG2 LYS A 9 0.590 3.212 10.468 1.00 50.33 H new ATOM 0 HG3 LYS A 9 1.492 3.621 11.914 1.00 50.33 H new ATOM 0 HD2 LYS A 9 -0.221 5.162 12.654 1.00 61.44 H new ATOM 0 HD3 LYS A 9 -1.051 5.082 11.113 1.00 61.44 H new ATOM 0 HE2 LYS A 9 -2.222 3.726 12.785 1.00 71.11 H new ATOM 0 HE3 LYS A 9 -1.605 2.711 11.497 1.00 71.11 H new ATOM 0 HZ1 LYS A 9 -1.230 1.796 13.727 1.00 64.24 H new ATOM 0 HZ2 LYS A 9 0.219 2.035 12.876 1.00 64.24 H new ATOM 0 HZ3 LYS A 9 -0.234 3.118 14.102 1.00 64.24 H new ATOM 151 N ILE A 10 4.323 6.179 11.726 1.00 42.55 N ATOM 152 CA ILE A 10 5.552 5.879 12.451 1.00 23.41 C ATOM 153 C ILE A 10 5.947 7.083 13.315 1.00 13.21 C ATOM 154 O ILE A 10 7.126 7.318 13.569 1.00 21.23 O ATOM 155 CB ILE A 10 6.700 5.537 11.470 1.00 60.34 C ATOM 156 CG1 ILE A 10 6.164 4.719 10.291 1.00 43.33 C ATOM 157 CG2 ILE A 10 7.798 4.760 12.189 1.00 34.24 C ATOM 158 CD1 ILE A 10 7.200 4.435 9.225 1.00 23.40 C ATOM 0 H ILE A 10 4.479 6.631 10.825 1.00 42.55 H new ATOM 0 HA ILE A 10 5.376 5.013 13.089 1.00 23.41 H new ATOM 0 HB ILE A 10 7.121 6.468 11.090 1.00 60.34 H new ATOM 0 HG12 ILE A 10 5.772 3.773 10.665 1.00 43.33 H new ATOM 0 HG13 ILE A 10 5.328 5.254 9.839 1.00 43.33 H new ATOM 0 HG21 ILE A 10 8.598 4.527 11.487 1.00 34.24 H new ATOM 0 HG22 ILE A 10 8.196 5.363 13.005 1.00 34.24 H new ATOM 0 HG23 ILE A 10 7.386 3.834 12.590 1.00 34.24 H new ATOM 0 HD11 ILE A 10 6.747 3.852 8.423 1.00 23.40 H new ATOM 0 HD12 ILE A 10 7.575 5.376 8.822 1.00 23.40 H new ATOM 0 HD13 ILE A 10 8.026 3.872 9.661 1.00 23.40 H new ATOM 170 N ALA A 11 4.931 7.843 13.739 1.00 21.00 N ATOM 171 CA ALA A 11 5.098 9.147 14.404 1.00 23.40 C ATOM 172 C ALA A 11 6.214 9.182 15.454 1.00 21.35 C ATOM 173 O ALA A 11 6.911 10.188 15.581 1.00 2.22 O ATOM 174 CB ALA A 11 3.781 9.572 15.039 1.00 73.11 C ATOM 0 H ALA A 11 3.955 7.569 13.630 1.00 21.00 H new ATOM 0 HA ALA A 11 5.398 9.846 13.624 1.00 23.40 H new ATOM 0 HB1 ALA A 11 3.908 10.537 15.530 1.00 73.11 H new ATOM 0 HB2 ALA A 11 3.015 9.656 14.268 1.00 73.11 H new ATOM 0 HB3 ALA A 11 3.475 8.828 15.775 1.00 73.11 H new ATOM 180 N LEU A 12 6.386 8.103 16.203 1.00 64.21 N ATOM 181 CA LEU A 12 7.408 8.059 17.246 1.00 52.35 C ATOM 182 C LEU A 12 8.805 8.210 16.640 1.00 55.20 C ATOM 183 O LEU A 12 9.671 8.873 17.205 1.00 71.45 O ATOM 184 CB LEU A 12 7.293 6.748 18.040 1.00 72.45 C ATOM 185 CG LEU A 12 8.045 6.702 19.381 1.00 31.32 C ATOM 186 CD1 LEU A 12 7.405 5.684 20.307 1.00 24.13 C ATOM 187 CD2 LEU A 12 9.514 6.355 19.181 1.00 70.02 C ATOM 0 H LEU A 12 5.836 7.249 16.111 1.00 64.21 H new ATOM 0 HA LEU A 12 7.248 8.893 17.929 1.00 52.35 H new ATOM 0 HB2 LEU A 12 6.238 6.554 18.231 1.00 72.45 H new ATOM 0 HB3 LEU A 12 7.658 5.934 17.414 1.00 72.45 H new ATOM 0 HG LEU A 12 7.983 7.693 19.830 1.00 31.32 H new ATOM 0 HD11 LEU A 12 7.947 5.661 21.253 1.00 24.13 H new ATOM 0 HD12 LEU A 12 6.367 5.961 20.490 1.00 24.13 H new ATOM 0 HD13 LEU A 12 7.441 4.698 19.844 1.00 24.13 H new ATOM 0 HD21 LEU A 12 10.017 6.331 20.148 1.00 70.02 H new ATOM 0 HD22 LEU A 12 9.595 5.378 18.705 1.00 70.02 H new ATOM 0 HD23 LEU A 12 9.983 7.108 18.547 1.00 70.02 H new ATOM 199 N ILE A 13 9.004 7.628 15.466 1.00 43.10 N ATOM 200 CA ILE A 13 10.308 7.648 14.813 1.00 4.33 C ATOM 201 C ILE A 13 10.436 8.883 13.915 1.00 10.01 C ATOM 202 O ILE A 13 11.509 9.183 13.392 1.00 40.21 O ATOM 203 CB ILE A 13 10.535 6.359 13.978 1.00 22.32 C ATOM 204 CG1 ILE A 13 10.248 5.118 14.832 1.00 3.51 C ATOM 205 CG2 ILE A 13 11.959 6.297 13.427 1.00 2.53 C ATOM 206 CD1 ILE A 13 11.147 4.987 16.045 1.00 54.53 C ATOM 0 H ILE A 13 8.279 7.135 14.944 1.00 43.10 H new ATOM 0 HA ILE A 13 11.071 7.692 15.590 1.00 4.33 H new ATOM 0 HB ILE A 13 9.846 6.381 13.133 1.00 22.32 H new ATOM 0 HG12 ILE A 13 9.210 5.149 15.163 1.00 3.51 H new ATOM 0 HG13 ILE A 13 10.359 4.228 14.212 1.00 3.51 H new ATOM 0 HG21 ILE A 13 12.085 5.383 12.847 1.00 2.53 H new ATOM 0 HG22 ILE A 13 12.139 7.160 12.787 1.00 2.53 H new ATOM 0 HG23 ILE A 13 12.670 6.304 14.254 1.00 2.53 H new ATOM 0 HD11 ILE A 13 10.883 4.086 16.598 1.00 54.53 H new ATOM 0 HD12 ILE A 13 12.186 4.923 15.722 1.00 54.53 H new ATOM 0 HD13 ILE A 13 11.019 5.858 16.688 1.00 54.53 H new ATOM 218 N HIS A 14 9.335 9.618 13.764 1.00 3.31 N ATOM 219 CA HIS A 14 9.318 10.829 12.939 1.00 22.04 C ATOM 220 C HIS A 14 10.383 11.824 13.404 1.00 23.24 C ATOM 221 O HIS A 14 10.936 12.578 12.604 1.00 43.21 O ATOM 222 CB HIS A 14 7.922 11.478 12.972 1.00 74.12 C ATOM 223 CG HIS A 14 7.823 12.779 12.229 1.00 72.33 C ATOM 224 ND1 HIS A 14 7.078 13.842 12.676 1.00 63.03 N ATOM 225 CD2 HIS A 14 8.391 13.186 11.072 1.00 3.10 C ATOM 226 CE1 HIS A 14 7.192 14.843 11.828 1.00 22.14 C ATOM 227 NE2 HIS A 14 7.989 14.478 10.842 1.00 60.14 N ATOM 0 H HIS A 14 8.441 9.397 14.202 1.00 3.31 H new ATOM 0 HA HIS A 14 9.548 10.545 11.912 1.00 22.04 H new ATOM 0 HB2 HIS A 14 7.200 10.778 12.552 1.00 74.12 H new ATOM 0 HB3 HIS A 14 7.637 11.645 14.011 1.00 74.12 H new ATOM 0 HD2 HIS A 14 9.044 12.600 10.442 1.00 3.10 H new ATOM 0 HE1 HIS A 14 6.712 15.805 11.924 1.00 22.14 H new ATOM 0 HE2 HIS A 14 8.260 15.056 10.046 1.00 60.14 H new ATOM 236 N LYS A 15 10.687 11.795 14.694 1.00 12.21 N ATOM 237 CA LYS A 15 11.683 12.686 15.281 1.00 41.14 C ATOM 238 C LYS A 15 13.066 12.482 14.658 1.00 51.04 C ATOM 239 O LYS A 15 13.912 13.376 14.700 1.00 72.31 O ATOM 240 CB LYS A 15 11.755 12.451 16.791 1.00 42.42 C ATOM 241 CG LYS A 15 12.086 11.011 17.163 1.00 44.35 C ATOM 242 CD LYS A 15 12.084 10.797 18.668 1.00 14.30 C ATOM 243 CE LYS A 15 13.113 11.673 19.355 1.00 72.35 C ATOM 244 NZ LYS A 15 13.101 11.488 20.826 1.00 10.12 N ATOM 0 H LYS A 15 10.254 11.157 15.362 1.00 12.21 H new ATOM 0 HA LYS A 15 11.376 13.712 15.078 1.00 41.14 H new ATOM 0 HB2 LYS A 15 12.509 13.112 17.219 1.00 42.42 H new ATOM 0 HB3 LYS A 15 10.800 12.724 17.240 1.00 42.42 H new ATOM 0 HG2 LYS A 15 11.361 10.341 16.701 1.00 44.35 H new ATOM 0 HG3 LYS A 15 13.064 10.748 16.761 1.00 44.35 H new ATOM 0 HD2 LYS A 15 11.093 11.017 19.066 1.00 14.30 H new ATOM 0 HD3 LYS A 15 12.291 9.750 18.888 1.00 14.30 H new ATOM 0 HE2 LYS A 15 14.105 11.440 18.968 1.00 72.35 H new ATOM 0 HE3 LYS A 15 12.916 12.719 19.119 1.00 72.35 H new ATOM 0 HZ1 LYS A 15 13.818 12.104 21.259 1.00 10.12 H new ATOM 0 HZ2 LYS A 15 12.162 11.734 21.199 1.00 10.12 H new ATOM 0 HZ3 LYS A 15 13.314 10.496 21.053 1.00 10.12 H new ATOM 258 N LYS A 16 13.285 11.312 14.070 1.00 51.43 N ATOM 259 CA LYS A 16 14.586 10.963 13.517 1.00 41.42 C ATOM 260 C LYS A 16 14.886 11.756 12.246 1.00 55.33 C ATOM 261 O LYS A 16 16.027 12.163 12.011 1.00 70.41 O ATOM 262 CB LYS A 16 14.637 9.462 13.218 1.00 13.53 C ATOM 263 CG LYS A 16 15.981 8.986 12.695 1.00 4.44 C ATOM 264 CD LYS A 16 15.928 7.532 12.259 1.00 11.24 C ATOM 265 CE LYS A 16 17.276 7.055 11.738 1.00 32.44 C ATOM 266 NZ LYS A 16 17.778 7.897 10.619 1.00 32.24 N ATOM 0 H LYS A 16 12.575 10.587 13.964 1.00 51.43 H new ATOM 0 HA LYS A 16 15.345 11.216 14.257 1.00 41.42 H new ATOM 0 HB2 LYS A 16 14.396 8.912 14.127 1.00 13.53 H new ATOM 0 HB3 LYS A 16 13.867 9.221 12.486 1.00 13.53 H new ATOM 0 HG2 LYS A 16 16.286 9.608 11.853 1.00 4.44 H new ATOM 0 HG3 LYS A 16 16.737 9.107 13.471 1.00 4.44 H new ATOM 0 HD2 LYS A 16 15.621 6.910 13.100 1.00 11.24 H new ATOM 0 HD3 LYS A 16 15.173 7.412 11.482 1.00 11.24 H new ATOM 0 HE2 LYS A 16 18.002 7.065 12.551 1.00 32.44 H new ATOM 0 HE3 LYS A 16 17.188 6.022 11.402 1.00 32.44 H new ATOM 0 HZ1 LYS A 16 18.575 7.417 10.154 1.00 32.24 H new ATOM 0 HZ2 LYS A 16 17.015 8.048 9.929 1.00 32.24 H new ATOM 0 HZ3 LYS A 16 18.096 8.815 10.991 1.00 32.24 H new ATOM 280 N TYR A 17 13.863 11.988 11.436 1.00 74.33 N ATOM 281 CA TYR A 17 14.052 12.637 10.141 1.00 4.05 C ATOM 282 C TYR A 17 13.333 13.983 10.063 1.00 22.42 C ATOM 283 O TYR A 17 13.134 14.527 8.975 1.00 11.21 O ATOM 284 CB TYR A 17 13.597 11.716 9.000 1.00 60.55 C ATOM 285 CG TYR A 17 12.553 10.693 9.395 1.00 10.54 C ATOM 286 CD1 TYR A 17 11.198 10.996 9.364 1.00 12.55 C ATOM 287 CD2 TYR A 17 12.931 9.418 9.791 1.00 71.15 C ATOM 288 CE1 TYR A 17 10.250 10.055 9.722 1.00 14.12 C ATOM 289 CE2 TYR A 17 11.992 8.473 10.149 1.00 20.45 C ATOM 290 CZ TYR A 17 10.653 8.794 10.114 1.00 24.13 C ATOM 291 OH TYR A 17 9.713 7.850 10.473 1.00 54.45 O ATOM 0 H TYR A 17 12.897 11.739 11.649 1.00 74.33 H new ATOM 0 HA TYR A 17 15.119 12.831 10.031 1.00 4.05 H new ATOM 0 HB2 TYR A 17 13.198 12.330 8.192 1.00 60.55 H new ATOM 0 HB3 TYR A 17 14.467 11.193 8.603 1.00 60.55 H new ATOM 0 HD1 TYR A 17 10.880 11.981 9.056 1.00 12.55 H new ATOM 0 HD2 TYR A 17 13.980 9.161 9.819 1.00 71.15 H new ATOM 0 HE1 TYR A 17 9.200 10.305 9.695 1.00 14.12 H new ATOM 0 HE2 TYR A 17 12.305 7.486 10.455 1.00 20.45 H new ATOM 0 HH TYR A 17 10.165 7.017 10.721 1.00 54.45 H new ATOM 301 N GLY A 18 12.968 14.526 11.218 1.00 71.44 N ATOM 302 CA GLY A 18 12.355 15.841 11.257 1.00 22.33 C ATOM 303 C GLY A 18 10.845 15.772 11.308 1.00 60.22 C ATOM 304 O GLY A 18 10.207 15.785 10.235 1.00 11.05 O ATOM 305 OXT GLY A 18 10.289 15.694 12.426 1.00 0.00 O ATOM 0 H GLY A 18 13.085 14.080 12.128 1.00 71.44 H new ATOM 0 HA2 GLY A 18 12.721 16.384 12.129 1.00 22.33 H new ATOM 0 HA3 GLY A 18 12.661 16.408 10.377 1.00 22.33 H new