USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 101 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 12 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.209 6.210 -7.599 1.00 53.30 N ATOM 100 CA LEU A 6 2.530 6.647 -7.163 1.00 45.31 C ATOM 101 C LEU A 6 3.425 6.952 -8.360 1.00 44.41 C ATOM 102 O LEU A 6 4.277 7.838 -8.301 1.00 62.05 O ATOM 103 CB LEU A 6 3.180 5.575 -6.286 1.00 41.52 C ATOM 104 CG LEU A 6 3.356 5.932 -4.810 1.00 34.14 C ATOM 105 CD1 LEU A 6 4.429 6.996 -4.641 1.00 53.33 C ATOM 106 CD2 LEU A 6 2.037 6.403 -4.214 1.00 73.13 C ATOM 0 HA LEU A 6 2.409 7.560 -6.580 1.00 45.31 H new ATOM 0 HB2 LEU A 6 2.579 4.668 -6.351 1.00 41.52 H new ATOM 0 HB3 LEU A 6 4.160 5.339 -6.701 1.00 41.52 H new ATOM 0 HG LEU A 6 3.675 5.037 -4.276 1.00 34.14 H new ATOM 0 HD11 LEU A 6 4.539 7.237 -3.584 1.00 53.33 H new ATOM 0 HD12 LEU A 6 5.376 6.622 -5.029 1.00 53.33 H new ATOM 0 HD13 LEU A 6 4.141 7.893 -5.189 1.00 53.33 H new ATOM 0 HD21 LEU A 6 2.181 6.653 -3.163 1.00 73.13 H new ATOM 0 HD22 LEU A 6 1.689 7.285 -4.752 1.00 73.13 H new ATOM 0 HD23 LEU A 6 1.295 5.609 -4.300 1.00 73.13 H new ATOM 118 N GLY A 7 3.224 6.213 -9.447 1.00 0.21 N ATOM 119 CA GLY A 7 4.019 6.421 -10.643 1.00 53.22 C ATOM 120 C GLY A 7 3.992 7.862 -11.114 1.00 32.13 C ATOM 121 O GLY A 7 5.005 8.392 -11.570 1.00 21.10 O ATOM 0 H GLY A 7 2.525 5.474 -9.520 1.00 0.21 H new ATOM 0 HA2 GLY A 7 5.050 6.126 -10.446 1.00 53.22 H new ATOM 0 HA3 GLY A 7 3.648 5.775 -11.439 1.00 53.22 H new ATOM 125 N ARG A 8 2.829 8.497 -11.004 1.00 65.15 N ATOM 126 CA ARG A 8 2.674 9.884 -11.425 1.00 43.21 C ATOM 127 C ARG A 8 3.253 10.836 -10.383 1.00 3.41 C ATOM 128 O ARG A 8 3.662 11.953 -10.704 1.00 72.54 O ATOM 129 CB ARG A 8 1.197 10.206 -11.661 1.00 23.23 C ATOM 130 CG ARG A 8 0.382 10.298 -10.381 1.00 24.41 C ATOM 131 CD ARG A 8 0.212 11.740 -9.931 1.00 45.31 C ATOM 132 NE ARG A 8 -1.006 12.341 -10.467 1.00 61.04 N ATOM 133 CZ ARG A 8 -1.279 13.639 -10.394 1.00 33.20 C ATOM 134 NH1 ARG A 8 -0.425 14.468 -9.810 1.00 61.40 N ATOM 135 NH2 ARG A 8 -2.409 14.110 -10.906 1.00 12.12 N ATOM 0 H ARG A 8 1.981 8.073 -10.627 1.00 65.15 H new ATOM 0 HA ARG A 8 3.221 10.018 -12.358 1.00 43.21 H new ATOM 0 HB2 ARG A 8 1.121 11.151 -12.199 1.00 23.23 H new ATOM 0 HB3 ARG A 8 0.764 9.438 -12.303 1.00 23.23 H new ATOM 0 HG2 ARG A 8 -0.598 9.847 -10.539 1.00 24.41 H new ATOM 0 HG3 ARG A 8 0.873 9.726 -9.594 1.00 24.41 H new ATOM 0 HD2 ARG A 8 0.187 11.779 -8.842 1.00 45.31 H new ATOM 0 HD3 ARG A 8 1.075 12.324 -10.251 1.00 45.31 H new ATOM 0 HE ARG A 8 -1.685 11.731 -10.923 1.00 61.04 H new ATOM 0 HH11 ARG A 8 0.445 14.110 -9.415 1.00 61.40 H new ATOM 0 HH12 ARG A 8 -0.637 15.464 -9.756 1.00 61.40 H new ATOM 0 HH21 ARG A 8 -3.069 13.475 -11.356 1.00 12.12 H new ATOM 0 HH22 ARG A 8 -2.618 15.107 -10.850 1.00 12.12 H new ATOM 149 N LYS A 9 3.285 10.388 -9.132 1.00 50.24 N ATOM 150 CA LYS A 9 3.814 11.199 -8.042 1.00 21.41 C ATOM 151 C LYS A 9 5.338 11.140 -8.011 1.00 0.44 C ATOM 152 O LYS A 9 5.994 12.063 -7.526 1.00 53.32 O ATOM 153 CB LYS A 9 3.247 10.721 -6.703 1.00 3.21 C ATOM 154 CG LYS A 9 3.908 11.368 -5.498 1.00 34.04 C ATOM 155 CD LYS A 9 3.731 12.877 -5.508 1.00 13.11 C ATOM 156 CE LYS A 9 2.280 13.270 -5.272 1.00 63.14 C ATOM 157 NZ LYS A 9 2.089 14.746 -5.328 1.00 23.32 N ATOM 0 H LYS A 9 2.951 9.467 -8.848 1.00 50.24 H new ATOM 0 HA LYS A 9 3.511 12.233 -8.210 1.00 21.41 H new ATOM 0 HB2 LYS A 9 2.177 10.929 -6.676 1.00 3.21 H new ATOM 0 HB3 LYS A 9 3.363 9.639 -6.634 1.00 3.21 H new ATOM 0 HG2 LYS A 9 3.481 10.957 -4.583 1.00 34.04 H new ATOM 0 HG3 LYS A 9 4.971 11.125 -5.491 1.00 34.04 H new ATOM 0 HD2 LYS A 9 4.360 13.323 -4.738 1.00 13.11 H new ATOM 0 HD3 LYS A 9 4.066 13.277 -6.465 1.00 13.11 H new ATOM 0 HE2 LYS A 9 1.648 12.793 -6.021 1.00 63.14 H new ATOM 0 HE3 LYS A 9 1.957 12.899 -4.300 1.00 63.14 H new ATOM 0 HZ1 LYS A 9 1.088 14.973 -5.162 1.00 23.32 H new ATOM 0 HZ2 LYS A 9 2.672 15.200 -4.596 1.00 23.32 H new ATOM 0 HZ3 LYS A 9 2.373 15.098 -6.265 1.00 23.32 H new ATOM 171 N ILE A 10 5.895 10.052 -8.531 1.00 72.00 N ATOM 172 CA ILE A 10 7.341 9.876 -8.565 1.00 3.05 C ATOM 173 C ILE A 10 7.894 10.129 -9.963 1.00 74.32 C ATOM 174 O ILE A 10 8.599 11.110 -10.195 1.00 61.01 O ATOM 175 CB ILE A 10 7.747 8.461 -8.113 1.00 31.43 C ATOM 176 CG1 ILE A 10 7.092 8.123 -6.772 1.00 23.44 C ATOM 177 CG2 ILE A 10 9.261 8.350 -8.012 1.00 51.30 C ATOM 178 CD1 ILE A 10 7.331 6.697 -6.325 1.00 4.42 C ATOM 0 H ILE A 10 5.366 9.279 -8.935 1.00 72.00 H new ATOM 0 HA ILE A 10 7.763 10.605 -7.873 1.00 3.05 H new ATOM 0 HB ILE A 10 7.399 7.745 -8.857 1.00 31.43 H new ATOM 0 HG12 ILE A 10 7.472 8.803 -6.010 1.00 23.44 H new ATOM 0 HG13 ILE A 10 6.019 8.297 -6.847 1.00 23.44 H new ATOM 0 HG21 ILE A 10 9.531 7.344 -7.691 1.00 51.30 H new ATOM 0 HG22 ILE A 10 9.706 8.553 -8.986 1.00 51.30 H new ATOM 0 HG23 ILE A 10 9.631 9.074 -7.286 1.00 51.30 H new ATOM 0 HD11 ILE A 10 6.838 6.528 -5.368 1.00 4.42 H new ATOM 0 HD12 ILE A 10 6.926 6.010 -7.068 1.00 4.42 H new ATOM 0 HD13 ILE A 10 8.402 6.524 -6.217 1.00 4.42 H new ATOM 190 N ALA A 11 7.566 9.237 -10.893 1.00 0.22 N ATOM 191 CA ALA A 11 8.026 9.365 -12.270 1.00 52.50 C ATOM 192 C ALA A 11 7.332 8.354 -13.177 1.00 3.52 C ATOM 193 O ALA A 11 7.470 7.144 -12.994 1.00 43.52 O ATOM 194 CB ALA A 11 9.536 9.192 -12.341 1.00 32.14 C ATOM 0 H ALA A 11 6.984 8.418 -10.717 1.00 0.22 H new ATOM 0 HA ALA A 11 7.770 10.365 -12.621 1.00 52.50 H new ATOM 0 HB1 ALA A 11 9.865 9.290 -13.375 1.00 32.14 H new ATOM 0 HB2 ALA A 11 10.019 9.957 -11.732 1.00 32.14 H new ATOM 0 HB3 ALA A 11 9.807 8.205 -11.966 1.00 32.14 H new ATOM 200 N HIS A 12 6.585 8.858 -14.154 1.00 64.14 N ATOM 201 CA HIS A 12 5.870 7.998 -15.090 1.00 73.21 C ATOM 202 C HIS A 12 6.810 6.968 -15.709 1.00 73.31 C ATOM 203 O HIS A 12 7.605 7.289 -16.590 1.00 45.55 O ATOM 204 CB HIS A 12 5.218 8.836 -16.190 1.00 14.21 C ATOM 205 CG HIS A 12 3.850 9.332 -15.834 1.00 0.14 C ATOM 206 ND1 HIS A 12 3.620 10.250 -14.830 1.00 72.52 N ATOM 207 CD2 HIS A 12 2.637 9.034 -16.355 1.00 12.53 C ATOM 208 CE1 HIS A 12 2.324 10.493 -14.748 1.00 41.33 C ATOM 209 NE2 HIS A 12 1.705 9.769 -15.663 1.00 22.20 N ATOM 0 H HIS A 12 6.459 9.857 -14.318 1.00 64.14 H new ATOM 0 HA HIS A 12 5.093 7.469 -14.538 1.00 73.21 H new ATOM 0 HB2 HIS A 12 5.858 9.689 -16.413 1.00 14.21 H new ATOM 0 HB3 HIS A 12 5.154 8.239 -17.100 1.00 14.21 H new ATOM 0 HD2 HIS A 12 2.439 8.347 -17.164 1.00 12.53 H new ATOM 0 HE1 HIS A 12 1.851 11.169 -14.051 1.00 41.33 H new ATOM 0 HE2 HIS A 12 0.699 9.757 -15.829 1.00 22.20 H new ATOM 217 N GLY A 13 6.712 5.727 -15.240 1.00 41.25 N ATOM 218 CA GLY A 13 7.560 4.670 -15.759 1.00 31.42 C ATOM 219 C GLY A 13 8.724 4.357 -14.840 1.00 22.12 C ATOM 220 O GLY A 13 9.748 3.833 -15.279 1.00 40.10 O ATOM 0 H GLY A 13 6.061 5.436 -14.511 1.00 41.25 H new ATOM 0 HA2 GLY A 13 6.964 3.769 -15.905 1.00 31.42 H new ATOM 0 HA3 GLY A 13 7.942 4.962 -16.737 1.00 31.42 H new ATOM 224 N VAL A 14 8.569 4.680 -13.560 1.00 2.32 N ATOM 225 CA VAL A 14 9.616 4.431 -12.576 1.00 43.43 C ATOM 226 C VAL A 14 9.357 3.137 -11.813 1.00 42.32 C ATOM 227 O VAL A 14 9.746 2.998 -10.653 1.00 44.44 O ATOM 228 CB VAL A 14 9.730 5.593 -11.571 1.00 40.13 C ATOM 229 CG1 VAL A 14 8.545 5.593 -10.618 1.00 74.32 C ATOM 230 CG2 VAL A 14 11.041 5.507 -10.805 1.00 1.44 C ATOM 0 H VAL A 14 7.728 5.115 -13.180 1.00 2.32 H new ATOM 0 HA VAL A 14 10.553 4.343 -13.126 1.00 43.43 H new ATOM 0 HB VAL A 14 9.720 6.532 -12.125 1.00 40.13 H new ATOM 0 HG11 VAL A 14 8.643 6.421 -9.916 1.00 74.32 H new ATOM 0 HG12 VAL A 14 7.621 5.706 -11.186 1.00 74.32 H new ATOM 0 HG13 VAL A 14 8.520 4.652 -10.069 1.00 74.32 H new ATOM 0 HG21 VAL A 14 11.105 6.335 -10.099 1.00 1.44 H new ATOM 0 HG22 VAL A 14 11.084 4.563 -10.261 1.00 1.44 H new ATOM 0 HG23 VAL A 14 11.875 5.561 -11.504 1.00 1.44 H new ATOM 240 N LYS A 15 8.697 2.191 -12.472 1.00 24.41 N ATOM 241 CA LYS A 15 8.387 0.905 -11.858 1.00 14.23 C ATOM 242 C LYS A 15 9.635 0.279 -11.245 1.00 63.23 C ATOM 243 O LYS A 15 9.554 -0.462 -10.265 1.00 42.11 O ATOM 244 CB LYS A 15 7.782 -0.045 -12.893 1.00 72.34 C ATOM 245 CG LYS A 15 8.711 -0.350 -14.055 1.00 65.13 C ATOM 246 CD LYS A 15 8.000 -1.127 -15.150 1.00 54.11 C ATOM 247 CE LYS A 15 8.965 -2.011 -15.924 1.00 23.30 C ATOM 248 NZ LYS A 15 8.251 -2.954 -16.828 1.00 74.32 N ATOM 0 H LYS A 15 8.366 2.291 -13.432 1.00 24.41 H new ATOM 0 HA LYS A 15 7.661 1.076 -11.063 1.00 14.23 H new ATOM 0 HB2 LYS A 15 7.510 -0.979 -12.401 1.00 72.34 H new ATOM 0 HB3 LYS A 15 6.861 0.391 -13.280 1.00 72.34 H new ATOM 0 HG2 LYS A 15 9.101 0.582 -14.464 1.00 65.13 H new ATOM 0 HG3 LYS A 15 9.566 -0.924 -13.697 1.00 65.13 H new ATOM 0 HD2 LYS A 15 7.215 -1.742 -14.710 1.00 54.11 H new ATOM 0 HD3 LYS A 15 7.514 -0.431 -15.834 1.00 54.11 H new ATOM 0 HE2 LYS A 15 9.639 -1.386 -16.510 1.00 23.30 H new ATOM 0 HE3 LYS A 15 9.581 -2.575 -15.224 1.00 23.30 H new ATOM 0 HZ1 LYS A 15 8.944 -3.539 -17.337 1.00 74.32 H new ATOM 0 HZ2 LYS A 15 7.627 -3.568 -16.266 1.00 74.32 H new ATOM 0 HZ3 LYS A 15 7.683 -2.415 -17.513 1.00 74.32 H new ATOM 262 N LYS A 16 10.790 0.582 -11.828 1.00 63.31 N ATOM 263 CA LYS A 16 12.057 0.051 -11.339 1.00 1.13 C ATOM 264 C LYS A 16 12.515 0.800 -10.091 1.00 70.21 C ATOM 265 O LYS A 16 11.761 1.585 -9.515 1.00 24.31 O ATOM 266 CB LYS A 16 13.129 0.148 -12.427 1.00 12.41 C ATOM 267 CG LYS A 16 12.660 -0.338 -13.787 1.00 40.24 C ATOM 268 CD LYS A 16 13.826 -0.794 -14.648 1.00 72.25 C ATOM 269 CE LYS A 16 14.760 0.360 -14.979 1.00 72.22 C ATOM 270 NZ LYS A 16 15.967 -0.099 -15.720 1.00 44.21 N ATOM 0 H LYS A 16 10.875 1.193 -12.640 1.00 63.31 H new ATOM 0 HA LYS A 16 11.907 -0.997 -11.079 1.00 1.13 H new ATOM 0 HB2 LYS A 16 13.455 1.185 -12.513 1.00 12.41 H new ATOM 0 HB3 LYS A 16 13.998 -0.435 -12.122 1.00 12.41 H new ATOM 0 HG2 LYS A 16 11.958 -1.162 -13.658 1.00 40.24 H new ATOM 0 HG3 LYS A 16 12.122 0.463 -14.295 1.00 40.24 H new ATOM 0 HD2 LYS A 16 14.381 -1.574 -14.127 1.00 72.25 H new ATOM 0 HD3 LYS A 16 13.448 -1.234 -15.571 1.00 72.25 H new ATOM 0 HE2 LYS A 16 14.226 1.099 -15.576 1.00 72.22 H new ATOM 0 HE3 LYS A 16 15.066 0.855 -14.058 1.00 72.22 H new ATOM 0 HZ1 LYS A 16 16.578 0.717 -15.927 1.00 44.21 H new ATOM 0 HZ2 LYS A 16 16.490 -0.786 -15.140 1.00 44.21 H new ATOM 0 HZ3 LYS A 16 15.677 -0.549 -16.611 1.00 44.21 H new