USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0204) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= 0.967 (180deg=0.56) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.803 -8.929 2.658 1.00 0.00 N ATOM 11 CA LEU A 2 5.771 -9.219 1.649 1.00 0.00 C ATOM 12 C LEU A 2 5.951 -8.364 0.371 1.00 0.00 C ATOM 13 O LEU A 2 6.432 -7.229 0.460 1.00 0.00 O ATOM 14 CB LEU A 2 4.371 -9.000 2.261 1.00 0.00 C ATOM 15 CG LEU A 2 3.994 -9.969 3.398 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.669 -9.537 4.025 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.843 -11.411 2.903 1.00 0.00 C ATOM 0 HA LEU A 2 5.876 -10.262 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.313 -7.980 2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.628 -9.088 1.469 1.00 0.00 H new ATOM 0 HG LEU A 2 4.803 -9.936 4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.405 -10.225 4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.769 -8.529 4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.886 -9.549 3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.577 -12.057 3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.060 -11.456 2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.785 -11.748 2.470 1.00 0.00 H new ATOM 29 N PRO A 3 5.551 -8.865 -0.815 1.00 0.00 N ATOM 30 CA PRO A 3 5.603 -8.117 -2.071 1.00 0.00 C ATOM 31 C PRO A 3 4.480 -7.070 -2.169 1.00 0.00 C ATOM 32 O PRO A 3 3.421 -7.199 -1.549 1.00 0.00 O ATOM 33 CB PRO A 3 5.509 -9.181 -3.170 1.00 0.00 C ATOM 34 CG PRO A 3 4.628 -10.251 -2.526 1.00 0.00 C ATOM 35 CD PRO A 3 5.050 -10.211 -1.058 1.00 0.00 C ATOM 0 HA PRO A 3 6.520 -7.534 -2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.063 -8.784 -4.082 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.490 -9.572 -3.440 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.568 -10.027 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.798 -11.233 -2.968 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.207 -10.436 -0.405 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.820 -10.955 -0.854 1.00 0.00 H new ATOM 43 N ARG A 4 4.688 -6.041 -3.001 1.00 0.00 N ATOM 44 CA ARG A 4 3.836 -4.835 -3.090 1.00 0.00 C ATOM 45 C ARG A 4 2.348 -5.094 -3.372 1.00 0.00 C ATOM 46 O ARG A 4 1.496 -4.418 -2.797 1.00 0.00 O ATOM 47 CB ARG A 4 4.467 -3.820 -4.046 1.00 0.00 C ATOM 48 CG ARG A 4 4.522 -4.252 -5.517 1.00 0.00 C ATOM 49 CD ARG A 4 5.263 -3.168 -6.303 1.00 0.00 C ATOM 50 NE ARG A 4 6.731 -3.263 -6.155 1.00 0.00 N ATOM 51 CZ ARG A 4 7.563 -4.014 -6.857 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.156 -4.813 -7.803 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.842 -3.977 -6.615 1.00 0.00 N ATOM 0 H ARG A 4 5.474 -6.018 -3.651 1.00 0.00 H new ATOM 0 HA ARG A 4 3.809 -4.406 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.908 -2.886 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.482 -3.609 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.034 -5.209 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.515 -4.388 -5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.002 -3.247 -7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.930 -2.187 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 4 7.150 -2.683 -5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.163 -4.876 -8.025 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.831 -5.376 -8.321 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.205 -3.367 -5.882 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.481 -4.558 -7.158 1.00 0.00 H new ATOM 67 N LYS A 5 2.017 -6.116 -4.175 1.00 0.00 N ATOM 68 CA LYS A 5 0.618 -6.501 -4.465 1.00 0.00 C ATOM 69 C LYS A 5 -0.107 -7.182 -3.294 1.00 0.00 C ATOM 70 O LYS A 5 -1.333 -7.120 -3.223 1.00 0.00 O ATOM 71 CB LYS A 5 0.511 -7.286 -5.790 1.00 0.00 C ATOM 72 CG LYS A 5 0.828 -8.794 -5.764 1.00 0.00 C ATOM 73 CD LYS A 5 2.303 -9.134 -5.499 1.00 0.00 C ATOM 74 CE LYS A 5 2.578 -10.646 -5.585 1.00 0.00 C ATOM 75 NZ LYS A 5 2.468 -11.172 -6.973 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.708 -6.702 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 5 0.072 -5.567 -4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.504 -7.164 -6.169 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.180 -6.816 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.216 -9.267 -4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.534 -9.230 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.930 -8.611 -6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.585 -8.771 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.577 -10.852 -5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.874 -11.176 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.761 -12.170 -6.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.483 -11.095 -7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.084 -10.620 -7.603 1.00 0.00 H new ATOM 89 N ILE A 6 0.636 -7.769 -2.347 1.00 0.00 N ATOM 90 CA ILE A 6 0.098 -8.327 -1.092 1.00 0.00 C ATOM 91 C ILE A 6 0.077 -7.250 0.003 1.00 0.00 C ATOM 92 O ILE A 6 -0.917 -7.127 0.718 1.00 0.00 O ATOM 93 CB ILE A 6 0.867 -9.603 -0.674 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.735 -10.680 -1.780 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.328 -10.136 0.668 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.441 -12.009 -1.485 1.00 0.00 C ATOM 0 H ILE A 6 1.647 -7.873 -2.430 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.934 -8.637 -1.253 1.00 0.00 H new ATOM 0 HB ILE A 6 1.921 -9.358 -0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.324 -10.879 -1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.133 -10.274 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.878 -11.034 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.455 -9.376 1.439 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.730 -10.376 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.289 -12.695 -2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.508 -11.832 -1.350 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.028 -12.446 -0.576 1.00 0.00 H new ATOM 108 N LEU A 7 1.102 -6.390 0.076 1.00 0.00 N ATOM 109 CA LEU A 7 1.089 -5.196 0.934 1.00 0.00 C ATOM 110 C LEU A 7 -0.103 -4.273 0.630 1.00 0.00 C ATOM 111 O LEU A 7 -0.615 -3.624 1.538 1.00 0.00 O ATOM 112 CB LEU A 7 2.407 -4.414 0.783 1.00 0.00 C ATOM 113 CG LEU A 7 3.651 -5.098 1.379 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.888 -4.259 1.055 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.559 -5.233 2.902 1.00 0.00 C ATOM 0 H LEU A 7 1.964 -6.502 -0.458 1.00 0.00 H new ATOM 0 HA LEU A 7 0.984 -5.542 1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.584 -4.235 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.288 -3.439 1.255 1.00 0.00 H new ATOM 0 HG LEU A 7 3.716 -6.095 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.773 -4.738 1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.998 -4.176 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.776 -3.264 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.458 -5.721 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.468 -4.244 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.685 -5.831 3.162 1.00 0.00 H new ATOM 127 N CYS A 8 -0.611 -4.262 -0.607 1.00 0.00 N ATOM 128 CA CYS A 8 -1.810 -3.504 -0.970 1.00 0.00 C ATOM 129 C CYS A 8 -3.084 -3.980 -0.244 1.00 0.00 C ATOM 130 O CYS A 8 -3.956 -3.168 0.069 1.00 0.00 O ATOM 131 CB CYS A 8 -1.995 -3.544 -2.490 1.00 0.00 C ATOM 132 SG CYS A 8 -3.347 -2.471 -3.033 1.00 0.00 S ATOM 0 H CYS A 8 -0.201 -4.779 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.655 -2.477 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.069 -3.236 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.195 -4.568 -2.805 1.00 0.00 H new ATOM 137 N ALA A 9 -3.188 -5.270 0.095 1.00 0.00 N ATOM 138 CA ALA A 9 -4.329 -5.793 0.855 1.00 0.00 C ATOM 139 C ALA A 9 -4.335 -5.256 2.298 1.00 0.00 C ATOM 140 O ALA A 9 -5.396 -4.974 2.857 1.00 0.00 O ATOM 141 CB ALA A 9 -4.290 -7.324 0.814 1.00 0.00 C ATOM 0 H ALA A 9 -2.491 -5.975 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.258 -5.451 0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.134 -7.725 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.350 -7.662 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.359 -7.676 1.258 1.00 0.00 H new ATOM 147 N ILE A 10 -3.145 -5.034 2.867 1.00 0.00 N ATOM 148 CA ILE A 10 -2.951 -4.340 4.147 1.00 0.00 C ATOM 149 C ILE A 10 -3.247 -2.845 3.980 1.00 0.00 C ATOM 150 O ILE A 10 -4.016 -2.272 4.752 1.00 0.00 O ATOM 151 CB ILE A 10 -1.513 -4.560 4.677 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.026 -6.026 4.584 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.393 -4.012 6.109 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.857 -7.053 5.365 1.00 0.00 C ATOM 0 H ILE A 10 -2.269 -5.338 2.441 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.644 -4.754 4.879 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.846 -4.002 4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.013 -6.319 3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.003 -6.071 4.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.379 -4.170 6.475 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.617 -2.945 6.110 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.098 -4.532 6.758 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.428 -8.046 5.231 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.851 -6.796 6.424 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.883 -7.048 4.996 1.00 0.00 H new ATOM 166 N ALA A 11 -2.685 -2.221 2.939 1.00 0.00 N ATOM 167 CA ALA A 11 -2.773 -0.786 2.678 1.00 0.00 C ATOM 168 C ALA A 11 -4.223 -0.297 2.535 1.00 0.00 C ATOM 169 O ALA A 11 -4.580 0.743 3.087 1.00 0.00 O ATOM 170 CB ALA A 11 -1.955 -0.475 1.415 1.00 0.00 C ATOM 0 H ALA A 11 -2.140 -2.719 2.235 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.365 -0.249 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.007 0.593 1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.916 -0.763 1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.361 -1.034 0.572 1.00 0.00 H new ATOM 176 N LYS A 12 -5.077 -1.057 1.839 1.00 0.00 N ATOM 177 CA LYS A 12 -6.498 -0.718 1.634 1.00 0.00 C ATOM 178 C LYS A 12 -7.374 -1.043 2.852 1.00 0.00 C ATOM 179 O LYS A 12 -8.346 -0.330 3.102 1.00 0.00 O ATOM 180 CB LYS A 12 -7.004 -1.407 0.358 1.00 0.00 C ATOM 181 CG LYS A 12 -6.270 -0.868 -0.883 1.00 0.00 C ATOM 182 CD LYS A 12 -6.762 -1.460 -2.208 1.00 0.00 C ATOM 183 CE LYS A 12 -6.715 -2.994 -2.238 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.084 -3.525 -3.577 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.802 -1.934 1.396 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.575 0.362 1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.853 -2.484 0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.076 -1.243 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.384 0.215 -0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.205 -1.073 -0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.785 -1.130 -2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.153 -1.068 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.713 -3.333 -1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.395 -3.395 -1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.042 -4.564 -3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.049 -3.221 -3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.419 -3.162 -4.290 1.00 0.00 H new ATOM 198 N LYS A 13 -7.003 -2.053 3.652 1.00 0.00 N ATOM 199 CA LYS A 13 -7.676 -2.406 4.920 1.00 0.00 C ATOM 200 C LYS A 13 -7.399 -1.385 6.036 1.00 0.00 C ATOM 201 O LYS A 13 -8.309 -1.036 6.788 1.00 0.00 O ATOM 202 CB LYS A 13 -7.267 -3.839 5.303 1.00 0.00 C ATOM 203 CG LYS A 13 -8.043 -4.387 6.513 1.00 0.00 C ATOM 204 CD LYS A 13 -7.667 -5.843 6.847 1.00 0.00 C ATOM 205 CE LYS A 13 -7.983 -6.866 5.743 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.445 -7.024 5.513 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.213 -2.661 3.436 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.756 -2.372 4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.427 -4.496 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.200 -3.859 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.848 -3.757 7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.113 -4.329 6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.600 -5.886 7.066 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.191 -6.138 7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.504 -6.553 4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.555 -7.831 6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.604 -7.724 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.901 -7.348 6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.852 -6.110 5.228 1.00 0.00 H new ATOM 220 N LYS A 14 -6.164 -0.868 6.113 1.00 0.00 N ATOM 221 CA LYS A 14 -5.734 0.182 7.064 1.00 0.00 C ATOM 222 C LYS A 14 -6.061 1.614 6.608 1.00 0.00 C ATOM 223 O LYS A 14 -6.005 2.536 7.422 1.00 0.00 O ATOM 224 CB LYS A 14 -4.221 0.031 7.343 1.00 0.00 C ATOM 225 CG LYS A 14 -3.871 -0.922 8.500 1.00 0.00 C ATOM 226 CD LYS A 14 -4.375 -2.366 8.355 1.00 0.00 C ATOM 227 CE LYS A 14 -3.846 -3.194 9.534 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.374 -4.585 9.527 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.410 -1.175 5.499 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.308 0.032 7.979 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.732 -0.326 6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.806 1.015 7.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.787 -0.945 8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.277 -0.507 9.423 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.465 -2.386 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.034 -2.792 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.757 -3.221 9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.121 -2.708 10.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.990 -5.106 10.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.412 -4.563 9.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.090 -5.060 8.646 1.00 0.00 H new ATOM 242 N GLY A 15 -6.370 1.823 5.324 1.00 0.00 N ATOM 243 CA GLY A 15 -6.509 3.159 4.718 1.00 0.00 C ATOM 244 C GLY A 15 -5.168 3.886 4.516 1.00 0.00 C ATOM 245 O GLY A 15 -5.126 5.116 4.446 1.00 0.00 O ATOM 0 H GLY A 15 -6.533 1.062 4.665 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.009 3.061 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.153 3.770 5.350 1.00 0.00 H new ATOM 249 N LYS A 16 -4.065 3.127 4.455 1.00 0.00 N ATOM 250 CA LYS A 16 -2.668 3.591 4.382 1.00 0.00 C ATOM 251 C LYS A 16 -2.142 3.732 2.942 1.00 0.00 C ATOM 252 O LYS A 16 -1.048 4.262 2.750 1.00 0.00 O ATOM 253 CB LYS A 16 -1.841 2.615 5.250 1.00 0.00 C ATOM 254 CG LYS A 16 -0.339 2.882 5.465 1.00 0.00 C ATOM 255 CD LYS A 16 0.022 4.108 6.329 1.00 0.00 C ATOM 256 CE LYS A 16 -0.081 5.487 5.661 1.00 0.00 C ATOM 257 NZ LYS A 16 0.783 5.601 4.455 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.126 2.109 4.455 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.583 4.607 4.768 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.310 2.574 6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.937 1.623 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.103 1.998 5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.130 3.002 4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.626 4.107 7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.043 3.981 6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.117 5.675 5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.200 6.257 6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.948 6.605 4.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.693 5.131 4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.312 5.147 3.646 1.00 0.00 H new ATOM 271 N CYS A 17 -2.889 3.286 1.927 1.00 0.00 N ATOM 272 CA CYS A 17 -2.432 3.282 0.536 1.00 0.00 C ATOM 273 C CYS A 17 -2.333 4.706 -0.044 1.00 0.00 C ATOM 274 O CYS A 17 -3.344 5.349 -0.336 1.00 0.00 O ATOM 275 CB CYS A 17 -3.354 2.401 -0.309 1.00 0.00 C ATOM 276 SG CYS A 17 -2.629 1.982 -1.909 1.00 0.00 S ATOM 0 H CYS A 17 -3.832 2.916 2.049 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.425 2.866 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.577 1.484 0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.301 2.917 -0.466 1.00 0.00 H new ATOM 281 N LYS A 18 -1.096 5.182 -0.214 1.00 0.00 N ATOM 282 CA LYS A 18 -0.733 6.517 -0.728 1.00 0.00 C ATOM 283 C LYS A 18 0.542 6.444 -1.577 1.00 0.00 C ATOM 284 O LYS A 18 1.254 5.437 -1.542 1.00 0.00 O ATOM 285 CB LYS A 18 -0.554 7.509 0.443 1.00 0.00 C ATOM 286 CG LYS A 18 -1.859 7.789 1.207 1.00 0.00 C ATOM 287 CD LYS A 18 -1.685 8.919 2.232 1.00 0.00 C ATOM 288 CE LYS A 18 -3.011 9.172 2.962 1.00 0.00 C ATOM 289 NZ LYS A 18 -2.895 10.287 3.939 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.274 4.622 0.013 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.542 6.875 -1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.187 7.112 1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.158 8.448 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.644 8.056 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.184 6.882 1.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.909 8.654 2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.357 9.829 1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.789 9.405 2.235 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.320 8.264 3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.810 10.430 4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.170 10.054 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.624 11.159 3.441 1.00 0.00 H new ATOM 303 N GLY A 19 0.820 7.502 -2.340 1.00 0.00 N ATOM 304 CA GLY A 19 2.052 7.665 -3.124 1.00 0.00 C ATOM 305 C GLY A 19 2.358 6.454 -4.021 1.00 0.00 C ATOM 306 O GLY A 19 1.519 6.108 -4.860 1.00 0.00 O ATOM 0 H GLY A 19 0.180 8.291 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.966 8.557 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.889 7.828 -2.445 1.00 0.00 H new ATOM 310 N PRO A 20 3.515 5.777 -3.860 1.00 0.00 N ATOM 311 CA PRO A 20 3.894 4.649 -4.710 1.00 0.00 C ATOM 312 C PRO A 20 2.912 3.474 -4.615 1.00 0.00 C ATOM 313 O PRO A 20 2.554 2.912 -5.645 1.00 0.00 O ATOM 314 CB PRO A 20 5.310 4.261 -4.270 1.00 0.00 C ATOM 315 CG PRO A 20 5.385 4.733 -2.819 1.00 0.00 C ATOM 316 CD PRO A 20 4.522 5.993 -2.829 1.00 0.00 C ATOM 0 HA PRO A 20 3.866 4.929 -5.763 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.473 3.186 -4.350 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.067 4.745 -4.887 1.00 0.00 H new ATOM 0 HG2 PRO A 20 4.998 3.983 -2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.410 4.947 -2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.057 6.156 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.122 6.876 -3.048 1.00 0.00 H new ATOM 324 N LEU A 21 2.393 3.129 -3.430 1.00 0.00 N ATOM 325 CA LEU A 21 1.463 1.998 -3.272 1.00 0.00 C ATOM 326 C LEU A 21 0.136 2.254 -4.016 1.00 0.00 C ATOM 327 O LEU A 21 -0.412 1.369 -4.674 1.00 0.00 O ATOM 328 CB LEU A 21 1.237 1.732 -1.764 1.00 0.00 C ATOM 329 CG LEU A 21 1.195 0.252 -1.330 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.263 -0.630 -2.160 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.588 -0.376 -1.365 1.00 0.00 C ATOM 0 H LEU A 21 2.602 3.619 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 21 1.901 1.107 -3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.030 2.230 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.298 2.201 -1.471 1.00 0.00 H new ATOM 0 HG LEU A 21 0.801 0.287 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.298 -1.652 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.757 -0.251 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.582 -0.616 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.525 -1.419 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.986 -0.323 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.248 0.165 -0.687 1.00 0.00 H new ATOM 343 N LYS A 22 -0.339 3.505 -3.976 1.00 0.00 N ATOM 344 CA LYS A 22 -1.553 3.976 -4.666 1.00 0.00 C ATOM 345 C LYS A 22 -1.366 4.009 -6.183 1.00 0.00 C ATOM 346 O LYS A 22 -2.275 3.614 -6.905 1.00 0.00 O ATOM 347 CB LYS A 22 -1.951 5.345 -4.091 1.00 0.00 C ATOM 348 CG LYS A 22 -3.194 5.959 -4.755 1.00 0.00 C ATOM 349 CD LYS A 22 -3.595 7.245 -4.019 1.00 0.00 C ATOM 350 CE LYS A 22 -4.729 8.006 -4.721 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.067 7.434 -4.429 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.124 4.244 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.367 3.274 -4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.136 5.240 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.113 6.033 -4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.987 6.178 -5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.018 5.246 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.905 6.995 -3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.725 7.896 -3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.708 9.050 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.559 7.992 -5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.794 7.974 -4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.094 6.440 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.251 7.487 -3.407 1.00 0.00 H new ATOM 365 N LEU A 23 -0.191 4.401 -6.674 1.00 0.00 N ATOM 366 CA LEU A 23 0.172 4.364 -8.084 1.00 0.00 C ATOM 367 C LEU A 23 0.311 2.928 -8.627 1.00 0.00 C ATOM 368 O LEU A 23 -0.129 2.645 -9.741 1.00 0.00 O ATOM 369 CB LEU A 23 1.495 5.132 -8.197 1.00 0.00 C ATOM 370 CG LEU A 23 1.360 6.667 -8.217 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.745 7.307 -8.102 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.709 7.179 -9.504 1.00 0.00 C ATOM 0 H LEU A 23 0.555 4.764 -6.081 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.613 4.817 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.134 4.850 -7.360 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.004 4.816 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 23 0.725 6.939 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.647 8.392 -8.116 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.212 6.997 -7.167 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.364 6.988 -8.940 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.637 8.266 -9.468 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.315 6.884 -10.361 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.289 6.752 -9.601 1.00 0.00 H new ATOM 384 N VAL A 24 0.875 2.013 -7.831 1.00 0.00 N ATOM 385 CA VAL A 24 1.027 0.582 -8.154 1.00 0.00 C ATOM 386 C VAL A 24 -0.330 -0.128 -8.220 1.00 0.00 C ATOM 387 O VAL A 24 -0.581 -0.906 -9.141 1.00 0.00 O ATOM 388 CB VAL A 24 1.935 -0.092 -7.100 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.930 -1.627 -7.140 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.391 0.359 -7.268 1.00 0.00 C ATOM 0 H VAL A 24 1.252 2.251 -6.914 1.00 0.00 H new ATOM 0 HA VAL A 24 1.487 0.500 -9.139 1.00 0.00 H new ATOM 0 HB VAL A 24 1.516 0.223 -6.145 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.594 -2.013 -6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.918 -1.992 -6.965 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.274 -1.967 -8.117 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.012 -0.128 -6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.744 0.086 -8.262 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.453 1.440 -7.145 1.00 0.00 H new ATOM 400 N CYS A 25 -1.197 0.130 -7.238 1.00 0.00 N ATOM 401 CA CYS A 25 -2.383 -0.691 -6.960 1.00 0.00 C ATOM 402 C CYS A 25 -3.730 -0.013 -7.300 1.00 0.00 C ATOM 403 O CYS A 25 -4.781 -0.658 -7.261 1.00 0.00 O ATOM 404 CB CYS A 25 -2.302 -1.116 -5.491 1.00 0.00 C ATOM 405 SG CYS A 25 -3.324 -2.544 -5.056 1.00 0.00 S ATOM 0 H CYS A 25 -1.096 0.923 -6.605 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.370 -1.557 -7.622 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.264 -1.343 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.597 -0.273 -4.867 1.00 0.00 H new ATOM 410 N LYS A 26 -3.702 1.281 -7.649 1.00 0.00 N ATOM 411 CA LYS A 26 -4.864 2.133 -7.995 1.00 0.00 C ATOM 412 C LYS A 26 -5.920 2.151 -6.887 1.00 0.00 C ATOM 413 O LYS A 26 -7.111 1.908 -7.101 1.00 0.00 O ATOM 414 CB LYS A 26 -5.381 1.807 -9.407 1.00 0.00 C ATOM 415 CG LYS A 26 -4.293 2.044 -10.469 1.00 0.00 C ATOM 416 CD LYS A 26 -3.954 3.515 -10.769 1.00 0.00 C ATOM 417 CE LYS A 26 -5.149 4.280 -11.353 1.00 0.00 C ATOM 418 NZ LYS A 26 -4.779 5.669 -11.737 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.823 1.796 -7.702 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.540 3.172 -8.048 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.710 0.768 -9.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.251 2.425 -9.630 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.382 1.540 -10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.609 1.568 -11.397 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.625 4.004 -9.852 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.120 3.558 -11.470 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.529 3.750 -12.226 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.956 4.308 -10.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.612 6.155 -12.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.440 6.182 -10.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.026 5.642 -12.454 1.00 0.00 H new ATOM 432 N CYS A 27 -5.414 2.435 -5.688 1.00 0.00 N ATOM 433 CA CYS A 27 -6.179 2.563 -4.440 1.00 0.00 C ATOM 434 C CYS A 27 -7.160 3.755 -4.476 1.00 0.00 C ATOM 435 O CYS A 27 -8.305 3.609 -3.991 1.00 0.00 O ATOM 436 CB CYS A 27 -5.205 2.664 -3.256 1.00 0.00 C ATOM 437 SG CYS A 27 -4.170 1.210 -2.974 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.769 4.840 -4.966 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.415 2.590 -5.549 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.795 1.672 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.556 3.525 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.780 2.860 -2.351 1.00 0.00 H new