USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.943 K(o=-0.94,f=-1.6) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.0291 (180deg=-0.253) USER MOD Single : A 17 TYR OH : rot 30:sc= -0.326 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 7.622 8.095 3.696 1.00 53.52 N ATOM 73 CA GLY A 5 8.569 9.073 3.181 1.00 71.41 C ATOM 74 C GLY A 5 9.048 10.055 4.234 1.00 12.12 C ATOM 75 O GLY A 5 10.248 10.183 4.476 1.00 1.44 O ATOM 0 HA2 GLY A 5 9.429 8.551 2.763 1.00 71.41 H new ATOM 0 HA3 GLY A 5 8.103 9.625 2.364 1.00 71.41 H new ATOM 79 N LEU A 6 8.105 10.738 4.860 1.00 73.23 N ATOM 80 CA LEU A 6 8.409 11.710 5.898 1.00 11.32 C ATOM 81 C LEU A 6 8.439 11.007 7.254 1.00 22.21 C ATOM 82 O LEU A 6 8.964 11.528 8.232 1.00 12.21 O ATOM 83 CB LEU A 6 7.348 12.832 5.861 1.00 4.31 C ATOM 84 CG LEU A 6 7.657 14.116 6.655 1.00 74.34 C ATOM 85 CD1 LEU A 6 7.226 13.985 8.108 1.00 13.54 C ATOM 86 CD2 LEU A 6 9.137 14.464 6.571 1.00 34.24 C ATOM 0 H LEU A 6 7.109 10.635 4.664 1.00 73.23 H new ATOM 0 HA LEU A 6 9.388 12.159 5.731 1.00 11.32 H new ATOM 0 HB2 LEU A 6 7.185 13.109 4.820 1.00 4.31 H new ATOM 0 HB3 LEU A 6 6.409 12.422 6.233 1.00 4.31 H new ATOM 0 HG LEU A 6 7.084 14.926 6.204 1.00 74.34 H new ATOM 0 HD11 LEU A 6 7.458 14.907 8.641 1.00 13.54 H new ATOM 0 HD12 LEU A 6 6.153 13.799 8.154 1.00 13.54 H new ATOM 0 HD13 LEU A 6 7.758 13.154 8.572 1.00 13.54 H new ATOM 0 HD21 LEU A 6 9.330 15.374 7.139 1.00 34.24 H new ATOM 0 HD22 LEU A 6 9.727 13.646 6.984 1.00 34.24 H new ATOM 0 HD23 LEU A 6 9.415 14.621 5.529 1.00 34.24 H new ATOM 98 N GLY A 7 7.901 9.793 7.292 1.00 72.31 N ATOM 99 CA GLY A 7 7.814 9.063 8.542 1.00 41.43 C ATOM 100 C GLY A 7 6.664 9.550 9.398 1.00 43.25 C ATOM 101 O GLY A 7 6.758 9.576 10.619 1.00 73.03 O ATOM 0 H GLY A 7 7.524 9.302 6.481 1.00 72.31 H new ATOM 0 HA2 GLY A 7 7.688 8.000 8.334 1.00 41.43 H new ATOM 0 HA3 GLY A 7 8.749 9.172 9.092 1.00 41.43 H new ATOM 105 N ARG A 8 5.572 9.927 8.742 1.00 71.44 N ATOM 106 CA ARG A 8 4.404 10.490 9.419 1.00 73.22 C ATOM 107 C ARG A 8 3.863 9.568 10.513 1.00 23.23 C ATOM 108 O ARG A 8 3.781 9.966 11.673 1.00 31.54 O ATOM 109 CB ARG A 8 3.312 10.809 8.399 1.00 11.50 C ATOM 110 CG ARG A 8 3.557 12.106 7.646 1.00 1.44 C ATOM 111 CD ARG A 8 2.607 12.265 6.470 1.00 65.11 C ATOM 112 NE ARG A 8 3.129 11.643 5.249 1.00 10.15 N ATOM 113 CZ ARG A 8 2.499 10.691 4.559 1.00 42.31 C ATOM 114 NH1 ARG A 8 1.370 10.166 5.021 1.00 43.21 N ATOM 115 NH2 ARG A 8 3.019 10.251 3.418 1.00 11.24 N ATOM 0 H ARG A 8 5.469 9.852 7.730 1.00 71.44 H new ATOM 0 HA ARG A 8 4.723 11.410 9.909 1.00 73.22 H new ATOM 0 HB2 ARG A 8 3.241 9.989 7.684 1.00 11.50 H new ATOM 0 HB3 ARG A 8 2.352 10.870 8.911 1.00 11.50 H new ATOM 0 HG2 ARG A 8 3.437 12.949 8.326 1.00 1.44 H new ATOM 0 HG3 ARG A 8 4.586 12.129 7.287 1.00 1.44 H new ATOM 0 HD2 ARG A 8 1.644 11.819 6.720 1.00 65.11 H new ATOM 0 HD3 ARG A 8 2.430 13.325 6.289 1.00 65.11 H new ATOM 0 HE ARG A 8 4.035 11.960 4.904 1.00 10.15 H new ATOM 0 HH11 ARG A 8 0.982 10.491 5.907 1.00 43.21 H new ATOM 0 HH12 ARG A 8 0.891 9.438 4.490 1.00 43.21 H new ATOM 0 HH21 ARG A 8 3.896 10.641 3.073 1.00 11.24 H new ATOM 0 HH22 ARG A 8 2.541 9.523 2.887 1.00 11.24 H new ATOM 129 N LYS A 9 3.499 8.340 10.152 1.00 5.55 N ATOM 130 CA LYS A 9 2.992 7.385 11.139 1.00 64.13 C ATOM 131 C LYS A 9 4.150 6.616 11.775 1.00 63.21 C ATOM 132 O LYS A 9 3.985 5.894 12.758 1.00 32.44 O ATOM 133 CB LYS A 9 1.984 6.418 10.499 1.00 64.22 C ATOM 134 CG LYS A 9 1.331 5.463 11.489 1.00 22.12 C ATOM 135 CD LYS A 9 0.747 6.209 12.680 1.00 61.41 C ATOM 136 CE LYS A 9 0.195 5.257 13.722 1.00 34.22 C ATOM 137 NZ LYS A 9 -0.227 5.981 14.946 1.00 44.41 N ATOM 0 H LYS A 9 3.544 7.984 9.197 1.00 5.55 H new ATOM 0 HA LYS A 9 2.474 7.941 11.920 1.00 64.13 H new ATOM 0 HB2 LYS A 9 1.206 6.997 10.001 1.00 64.22 H new ATOM 0 HB3 LYS A 9 2.492 5.837 9.729 1.00 64.22 H new ATOM 0 HG2 LYS A 9 0.543 4.901 10.988 1.00 22.12 H new ATOM 0 HG3 LYS A 9 2.067 4.739 11.837 1.00 22.12 H new ATOM 0 HD2 LYS A 9 1.517 6.835 13.131 1.00 61.41 H new ATOM 0 HD3 LYS A 9 -0.046 6.875 12.339 1.00 61.41 H new ATOM 0 HE2 LYS A 9 -0.654 4.714 13.307 1.00 34.22 H new ATOM 0 HE3 LYS A 9 0.953 4.516 13.978 1.00 34.22 H new ATOM 0 HZ1 LYS A 9 -0.600 5.302 15.640 1.00 44.41 H new ATOM 0 HZ2 LYS A 9 0.590 6.479 15.354 1.00 44.41 H new ATOM 0 HZ3 LYS A 9 -0.967 6.670 14.704 1.00 44.41 H new ATOM 151 N ILE A 10 5.335 6.818 11.226 1.00 13.54 N ATOM 152 CA ILE A 10 6.538 6.150 11.703 1.00 51.11 C ATOM 153 C ILE A 10 7.201 7.009 12.786 1.00 31.01 C ATOM 154 O ILE A 10 8.410 6.960 12.979 1.00 74.23 O ATOM 155 CB ILE A 10 7.526 5.894 10.536 1.00 52.12 C ATOM 156 CG1 ILE A 10 6.778 5.381 9.295 1.00 40.23 C ATOM 157 CG2 ILE A 10 8.605 4.893 10.943 1.00 0.52 C ATOM 158 CD1 ILE A 10 6.054 4.069 9.515 1.00 13.22 C ATOM 0 H ILE A 10 5.493 7.447 10.439 1.00 13.54 H new ATOM 0 HA ILE A 10 6.262 5.184 12.126 1.00 51.11 H new ATOM 0 HB ILE A 10 8.006 6.842 10.292 1.00 52.12 H new ATOM 0 HG12 ILE A 10 6.056 6.135 8.980 1.00 40.23 H new ATOM 0 HG13 ILE A 10 7.489 5.260 8.478 1.00 40.23 H new ATOM 0 HG21 ILE A 10 9.285 4.731 10.107 1.00 0.52 H new ATOM 0 HG22 ILE A 10 9.163 5.285 11.794 1.00 0.52 H new ATOM 0 HG23 ILE A 10 8.138 3.948 11.220 1.00 0.52 H new ATOM 0 HD11 ILE A 10 5.551 3.772 8.595 1.00 13.22 H new ATOM 0 HD12 ILE A 10 6.772 3.300 9.799 1.00 13.22 H new ATOM 0 HD13 ILE A 10 5.317 4.189 10.309 1.00 13.22 H new ATOM 170 N ALA A 11 6.369 7.794 13.480 1.00 64.42 N ATOM 171 CA ALA A 11 6.799 8.801 14.463 1.00 74.00 C ATOM 172 C ALA A 11 7.994 8.372 15.317 1.00 13.41 C ATOM 173 O ALA A 11 8.928 9.153 15.511 1.00 40.45 O ATOM 174 CB ALA A 11 5.630 9.168 15.367 1.00 3.42 C ATOM 0 H ALA A 11 5.356 7.748 13.373 1.00 64.42 H new ATOM 0 HA ALA A 11 7.132 9.664 13.886 1.00 74.00 H new ATOM 0 HB1 ALA A 11 5.952 9.914 16.094 1.00 3.42 H new ATOM 0 HB2 ALA A 11 4.818 9.575 14.765 1.00 3.42 H new ATOM 0 HB3 ALA A 11 5.282 8.278 15.891 1.00 3.42 H new ATOM 180 N LEU A 12 7.970 7.142 15.819 1.00 2.34 N ATOM 181 CA LEU A 12 9.033 6.658 16.698 1.00 23.31 C ATOM 182 C LEU A 12 10.396 6.701 16.001 1.00 11.00 C ATOM 183 O LEU A 12 11.399 7.090 16.599 1.00 35.44 O ATOM 184 CB LEU A 12 8.729 5.234 17.169 1.00 34.31 C ATOM 185 CG LEU A 12 7.450 5.077 17.995 1.00 64.23 C ATOM 186 CD1 LEU A 12 7.220 3.617 18.358 1.00 73.25 C ATOM 187 CD2 LEU A 12 7.514 5.937 19.249 1.00 11.14 C ATOM 0 H LEU A 12 7.231 6.464 15.635 1.00 2.34 H new ATOM 0 HA LEU A 12 9.074 7.319 17.564 1.00 23.31 H new ATOM 0 HB2 LEU A 12 8.659 4.587 16.295 1.00 34.31 H new ATOM 0 HB3 LEU A 12 9.571 4.878 17.762 1.00 34.31 H new ATOM 0 HG LEU A 12 6.609 5.415 17.390 1.00 64.23 H new ATOM 0 HD11 LEU A 12 6.306 3.528 18.945 1.00 73.25 H new ATOM 0 HD12 LEU A 12 7.125 3.026 17.447 1.00 73.25 H new ATOM 0 HD13 LEU A 12 8.064 3.250 18.942 1.00 73.25 H new ATOM 0 HD21 LEU A 12 6.596 5.812 19.823 1.00 11.14 H new ATOM 0 HD22 LEU A 12 8.366 5.632 19.856 1.00 11.14 H new ATOM 0 HD23 LEU A 12 7.626 6.984 18.967 1.00 11.14 H new ATOM 199 N ILE A 13 10.423 6.303 14.735 1.00 22.40 N ATOM 200 CA ILE A 13 11.654 6.320 13.951 1.00 71.31 C ATOM 201 C ILE A 13 11.794 7.656 13.216 1.00 35.21 C ATOM 202 O ILE A 13 12.887 8.058 12.821 1.00 10.32 O ATOM 203 CB ILE A 13 11.679 5.153 12.932 1.00 64.44 C ATOM 204 CG1 ILE A 13 11.425 3.815 13.641 1.00 61.44 C ATOM 205 CG2 ILE A 13 13.006 5.109 12.182 1.00 13.34 C ATOM 206 CD1 ILE A 13 12.460 3.470 14.694 1.00 10.04 C ATOM 0 H ILE A 13 9.606 5.964 14.228 1.00 22.40 H new ATOM 0 HA ILE A 13 12.493 6.197 14.636 1.00 71.31 H new ATOM 0 HB ILE A 13 10.883 5.323 12.207 1.00 64.44 H new ATOM 0 HG12 ILE A 13 10.441 3.844 14.109 1.00 61.44 H new ATOM 0 HG13 ILE A 13 11.400 3.020 12.896 1.00 61.44 H new ATOM 0 HG21 ILE A 13 12.996 4.281 11.474 1.00 13.34 H new ATOM 0 HG22 ILE A 13 13.151 6.046 11.643 1.00 13.34 H new ATOM 0 HG23 ILE A 13 13.821 4.969 12.892 1.00 13.34 H new ATOM 0 HD11 ILE A 13 12.211 2.511 15.149 1.00 10.04 H new ATOM 0 HD12 ILE A 13 13.444 3.406 14.230 1.00 10.04 H new ATOM 0 HD13 ILE A 13 12.470 4.244 15.461 1.00 10.04 H new ATOM 218 N HIS A 14 10.668 8.340 13.056 1.00 13.53 N ATOM 219 CA HIS A 14 10.605 9.618 12.353 1.00 64.24 C ATOM 220 C HIS A 14 11.598 10.622 12.924 1.00 60.53 C ATOM 221 O HIS A 14 12.354 11.240 12.178 1.00 5.24 O ATOM 222 CB HIS A 14 9.176 10.171 12.427 1.00 2.23 C ATOM 223 CG HIS A 14 8.999 11.571 11.910 1.00 52.42 C ATOM 224 ND1 HIS A 14 7.972 12.388 12.317 1.00 65.24 N ATOM 225 CD2 HIS A 14 9.722 12.299 11.028 1.00 32.32 C ATOM 226 CE1 HIS A 14 8.070 13.552 11.711 1.00 72.44 C ATOM 227 NE2 HIS A 14 9.128 13.533 10.923 1.00 12.31 N ATOM 0 H HIS A 14 9.766 8.023 13.412 1.00 13.53 H new ATOM 0 HA HIS A 14 10.877 9.452 11.311 1.00 64.24 H new ATOM 0 HB2 HIS A 14 8.518 9.508 11.864 1.00 2.23 H new ATOM 0 HB3 HIS A 14 8.846 10.141 13.465 1.00 2.23 H new ATOM 0 HD2 HIS A 14 10.606 11.970 10.502 1.00 32.32 H new ATOM 0 HE1 HIS A 14 7.395 14.386 11.838 1.00 72.44 H new ATOM 0 HE2 HIS A 14 9.450 14.303 10.336 1.00 12.31 H new ATOM 236 N LYS A 15 11.616 10.757 14.244 1.00 11.25 N ATOM 237 CA LYS A 15 12.443 11.768 14.898 1.00 31.32 C ATOM 238 C LYS A 15 13.939 11.471 14.745 1.00 44.32 C ATOM 239 O LYS A 15 14.780 12.253 15.186 1.00 51.14 O ATOM 240 CB LYS A 15 12.070 11.891 16.378 1.00 64.11 C ATOM 241 CG LYS A 15 12.288 10.624 17.193 1.00 5.20 C ATOM 242 CD LYS A 15 11.973 10.859 18.664 1.00 41.20 C ATOM 243 CE LYS A 15 12.841 11.967 19.240 1.00 53.35 C ATOM 244 NZ LYS A 15 12.456 12.328 20.629 1.00 63.42 N ATOM 0 H LYS A 15 11.069 10.181 14.884 1.00 11.25 H new ATOM 0 HA LYS A 15 12.247 12.719 14.403 1.00 31.32 H new ATOM 0 HB2 LYS A 15 12.655 12.697 16.821 1.00 64.11 H new ATOM 0 HB3 LYS A 15 11.021 12.179 16.452 1.00 64.11 H new ATOM 0 HG2 LYS A 15 11.656 9.825 16.805 1.00 5.20 H new ATOM 0 HG3 LYS A 15 13.321 10.293 17.087 1.00 5.20 H new ATOM 0 HD2 LYS A 15 10.921 11.121 18.776 1.00 41.20 H new ATOM 0 HD3 LYS A 15 12.134 9.938 19.225 1.00 41.20 H new ATOM 0 HE2 LYS A 15 13.884 11.651 19.226 1.00 53.35 H new ATOM 0 HE3 LYS A 15 12.767 12.850 18.605 1.00 53.35 H new ATOM 0 HZ1 LYS A 15 13.077 13.087 20.975 1.00 63.42 H new ATOM 0 HZ2 LYS A 15 11.469 12.656 20.642 1.00 63.42 H new ATOM 0 HZ3 LYS A 15 12.552 11.495 21.244 1.00 63.42 H new ATOM 258 N LYS A 16 14.265 10.345 14.118 1.00 33.34 N ATOM 259 CA LYS A 16 15.652 9.996 13.851 1.00 13.42 C ATOM 260 C LYS A 16 16.192 10.821 12.684 1.00 5.53 C ATOM 261 O LYS A 16 17.342 11.264 12.700 1.00 24.34 O ATOM 262 CB LYS A 16 15.773 8.508 13.516 1.00 41.30 C ATOM 263 CG LYS A 16 17.209 8.020 13.407 1.00 72.11 C ATOM 264 CD LYS A 16 17.283 6.633 12.790 1.00 42.31 C ATOM 265 CE LYS A 16 17.081 6.673 11.281 1.00 34.23 C ATOM 266 NZ LYS A 16 18.228 7.320 10.589 1.00 2.23 N ATOM 0 H LYS A 16 13.586 9.660 13.786 1.00 33.34 H new ATOM 0 HA LYS A 16 16.235 10.212 14.746 1.00 13.42 H new ATOM 0 HB2 LYS A 16 15.259 7.929 14.284 1.00 41.30 H new ATOM 0 HB3 LYS A 16 15.260 8.314 12.574 1.00 41.30 H new ATOM 0 HG2 LYS A 16 17.787 8.719 12.802 1.00 72.11 H new ATOM 0 HG3 LYS A 16 17.664 8.003 14.397 1.00 72.11 H new ATOM 0 HD2 LYS A 16 18.251 6.186 13.015 1.00 42.31 H new ATOM 0 HD3 LYS A 16 16.524 5.994 13.241 1.00 42.31 H new ATOM 0 HE2 LYS A 16 16.954 5.658 10.904 1.00 34.23 H new ATOM 0 HE3 LYS A 16 16.164 7.216 11.051 1.00 34.23 H new ATOM 0 HZ1 LYS A 16 18.213 7.067 9.580 1.00 2.23 H new ATOM 0 HZ2 LYS A 16 18.155 8.353 10.688 1.00 2.23 H new ATOM 0 HZ3 LYS A 16 19.119 6.994 11.014 1.00 2.23 H new ATOM 280 N TYR A 17 15.351 11.029 11.678 1.00 20.03 N ATOM 281 CA TYR A 17 15.784 11.674 10.443 1.00 40.42 C ATOM 282 C TYR A 17 14.991 12.944 10.149 1.00 22.34 C ATOM 283 O TYR A 17 15.420 13.779 9.352 1.00 34.34 O ATOM 284 CB TYR A 17 15.671 10.696 9.266 1.00 73.01 C ATOM 285 CG TYR A 17 14.354 9.947 9.198 1.00 1.50 C ATOM 286 CD1 TYR A 17 14.254 8.645 9.669 1.00 34.11 C ATOM 287 CD2 TYR A 17 13.213 10.540 8.665 1.00 14.13 C ATOM 288 CE1 TYR A 17 13.058 7.954 9.615 1.00 64.35 C ATOM 289 CE2 TYR A 17 12.014 9.855 8.608 1.00 41.10 C ATOM 290 CZ TYR A 17 11.941 8.563 9.084 1.00 70.23 C ATOM 291 OH TYR A 17 10.747 7.880 9.033 1.00 22.52 O ATOM 0 H TYR A 17 14.367 10.761 11.692 1.00 20.03 H new ATOM 0 HA TYR A 17 16.826 11.963 10.576 1.00 40.42 H new ATOM 0 HB2 TYR A 17 15.810 11.248 8.336 1.00 73.01 H new ATOM 0 HB3 TYR A 17 16.484 9.972 9.331 1.00 73.01 H new ATOM 0 HD1 TYR A 17 15.126 8.163 10.085 1.00 34.11 H new ATOM 0 HD2 TYR A 17 13.266 11.551 8.290 1.00 14.13 H new ATOM 0 HE1 TYR A 17 12.999 6.942 9.987 1.00 64.35 H new ATOM 0 HE2 TYR A 17 11.138 10.330 8.192 1.00 41.10 H new ATOM 0 HH TYR A 17 10.702 7.243 9.777 1.00 22.52 H new ATOM 301 N GLY A 18 13.843 13.094 10.791 1.00 44.41 N ATOM 302 CA GLY A 18 13.001 14.242 10.527 1.00 5.20 C ATOM 303 C GLY A 18 12.257 14.695 11.759 1.00 51.43 C ATOM 304 O GLY A 18 11.143 15.246 11.622 1.00 2.23 O ATOM 305 OXT GLY A 18 12.778 14.491 12.873 1.00 0.00 O ATOM 0 H GLY A 18 13.480 12.444 11.488 1.00 44.41 H new ATOM 0 HA2 GLY A 18 13.614 15.062 10.152 1.00 5.20 H new ATOM 0 HA3 GLY A 18 12.286 13.994 9.743 1.00 5.20 H new