USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 231 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 NoAdj-H: A 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HE2:sc= 0.404 K(o=0.4,f=-1.3) USER MOD Single : A 1 HIS N :NH3+ 148:sc= 0.121 (180deg=-0.051) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 1.12 (180deg=1.12) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0508 (180deg=-0.325) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 1.26 (180deg=0.951) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 0.909 (180deg=0.67) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= 1.29 (180deg=0.953) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1.03) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.0441 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.855 7.743 0.516 1.00 0.00 N ATOM 2 CA HIS A 1 1.916 8.442 1.783 1.00 0.00 C ATOM 3 C HIS A 1 0.556 8.987 2.148 1.00 0.00 C ATOM 4 O HIS A 1 0.264 9.240 3.321 1.00 0.00 O ATOM 5 CB HIS A 1 2.962 9.551 1.742 1.00 0.00 C ATOM 6 CG HIS A 1 4.369 9.047 1.723 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.028 8.590 0.594 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.247 8.925 2.736 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.254 8.217 0.958 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.437 8.399 2.252 1.00 0.00 N ATOM 0 H3 HIS A 1 2.762 7.846 0.018 1.00 0.00 H new ATOM 0 HA HIS A 1 2.217 7.734 2.555 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.793 10.165 0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.828 10.197 2.609 1.00 0.00 H new ATOM 0 HD1 HIS A 1 4.643 8.547 -0.349 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.056 9.194 3.764 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.998 7.819 0.284 1.00 0.00 H new ATOM 18 N ASP A 2 -0.289 9.152 1.146 1.00 0.00 N ATOM 19 CA ASP A 2 -1.642 9.609 1.387 1.00 0.00 C ATOM 20 C ASP A 2 -2.444 8.432 1.884 1.00 0.00 C ATOM 21 O ASP A 2 -2.368 7.340 1.284 1.00 0.00 O ATOM 22 CB ASP A 2 -2.324 10.172 0.129 1.00 0.00 C ATOM 23 CG ASP A 2 -1.572 11.296 -0.540 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.026 11.075 -1.645 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.508 12.407 0.013 1.00 0.00 O ATOM 0 H ASP A 2 -0.063 8.978 0.167 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.597 10.419 2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.458 9.363 -0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.319 10.527 0.398 1.00 0.00 H new ATOM 30 N PRO A 3 -3.227 8.622 2.962 1.00 0.00 N ATOM 31 CA PRO A 3 -4.030 7.558 3.599 1.00 0.00 C ATOM 32 C PRO A 3 -4.880 6.779 2.606 1.00 0.00 C ATOM 33 O PRO A 3 -4.923 5.565 2.659 1.00 0.00 O ATOM 34 CB PRO A 3 -4.922 8.323 4.573 1.00 0.00 C ATOM 35 CG PRO A 3 -4.134 9.529 4.918 1.00 0.00 C ATOM 36 CD PRO A 3 -3.387 9.906 3.667 1.00 0.00 C ATOM 0 HA PRO A 3 -3.396 6.807 4.070 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.875 8.588 4.116 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.147 7.728 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.785 10.341 5.244 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.445 9.324 5.737 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.945 10.626 3.068 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.423 10.361 3.897 1.00 0.00 H new ATOM 44 N GLU A 4 -5.499 7.503 1.676 1.00 0.00 N ATOM 45 CA GLU A 4 -6.361 6.925 0.639 1.00 0.00 C ATOM 46 C GLU A 4 -5.608 5.839 -0.134 1.00 0.00 C ATOM 47 O GLU A 4 -6.002 4.662 -0.157 1.00 0.00 O ATOM 48 CB GLU A 4 -6.774 8.022 -0.345 1.00 0.00 C ATOM 49 CG GLU A 4 -7.469 9.220 0.279 1.00 0.00 C ATOM 50 CD GLU A 4 -7.705 10.327 -0.721 1.00 0.00 C ATOM 51 OE1 GLU A 4 -6.809 11.168 -0.914 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.790 10.382 -1.347 1.00 0.00 O ATOM 0 H GLU A 4 -5.418 8.518 1.618 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.239 6.490 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.885 8.371 -0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.436 7.587 -1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.423 8.905 0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.865 9.600 1.103 1.00 0.00 H new ATOM 59 N LYS A 5 -4.482 6.235 -0.703 1.00 0.00 N ATOM 60 CA LYS A 5 -3.701 5.342 -1.519 1.00 0.00 C ATOM 61 C LYS A 5 -3.062 4.228 -0.722 1.00 0.00 C ATOM 62 O LYS A 5 -3.021 3.095 -1.188 1.00 0.00 O ATOM 63 CB LYS A 5 -2.659 6.080 -2.369 1.00 0.00 C ATOM 64 CG LYS A 5 -3.244 6.849 -3.551 1.00 0.00 C ATOM 65 CD LYS A 5 -2.155 7.378 -4.488 1.00 0.00 C ATOM 66 CE LYS A 5 -1.315 8.473 -3.847 1.00 0.00 C ATOM 67 NZ LYS A 5 -2.090 9.711 -3.645 1.00 0.00 N ATOM 0 H LYS A 5 -4.093 7.173 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.411 4.880 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.114 6.776 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.935 5.357 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.917 6.198 -4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.840 7.683 -3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.506 6.555 -4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.618 7.764 -5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.933 8.123 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.451 8.684 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.483 10.433 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.434 10.059 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.900 9.516 -3.023 1.00 0.00 H new ATOM 81 N ARG A 6 -2.583 4.516 0.476 1.00 0.00 N ATOM 82 CA ARG A 6 -1.930 3.470 1.252 1.00 0.00 C ATOM 83 C ARG A 6 -2.927 2.489 1.826 1.00 0.00 C ATOM 84 O ARG A 6 -2.610 1.305 1.973 1.00 0.00 O ATOM 85 CB ARG A 6 -0.966 4.000 2.309 1.00 0.00 C ATOM 86 CG ARG A 6 -1.579 4.858 3.378 1.00 0.00 C ATOM 87 CD ARG A 6 -0.507 5.337 4.316 1.00 0.00 C ATOM 88 NE ARG A 6 -1.029 6.171 5.383 1.00 0.00 N ATOM 89 CZ ARG A 6 -0.316 7.093 6.035 1.00 0.00 C ATOM 90 NH1 ARG A 6 0.964 7.303 5.726 1.00 0.00 N ATOM 91 NH2 ARG A 6 -0.879 7.794 6.994 1.00 0.00 N ATOM 0 H ARG A 6 -2.629 5.432 0.923 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.306 2.924 0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.477 3.151 2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.188 4.576 1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.089 5.709 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.330 4.291 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.002 4.476 4.749 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.239 5.898 3.753 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.005 6.045 5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.406 6.757 4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.501 8.009 6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.856 7.633 7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.339 8.499 7.495 1.00 0.00 H new ATOM 105 N LYS A 7 -4.138 2.969 2.110 1.00 0.00 N ATOM 106 CA LYS A 7 -5.219 2.107 2.547 1.00 0.00 C ATOM 107 C LYS A 7 -5.490 1.138 1.434 1.00 0.00 C ATOM 108 O LYS A 7 -5.505 -0.070 1.642 1.00 0.00 O ATOM 109 CB LYS A 7 -6.490 2.912 2.814 1.00 0.00 C ATOM 110 CG LYS A 7 -7.647 2.098 3.374 1.00 0.00 C ATOM 111 CD LYS A 7 -7.360 1.594 4.773 1.00 0.00 C ATOM 112 CE LYS A 7 -8.502 0.740 5.295 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.807 1.443 5.230 1.00 0.00 N ATOM 0 H LYS A 7 -4.388 3.955 2.043 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.935 1.602 3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.256 3.715 3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.810 3.382 1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.549 2.710 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.846 1.251 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.439 1.011 4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.200 2.440 5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.559 -0.181 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.297 0.454 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.511 0.921 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.703 2.404 5.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.123 1.498 4.241 1.00 0.00 H new ATOM 127 N GLU A 8 -5.661 1.685 0.229 1.00 0.00 N ATOM 128 CA GLU A 8 -5.870 0.874 -0.944 1.00 0.00 C ATOM 129 C GLU A 8 -4.709 -0.099 -1.181 1.00 0.00 C ATOM 130 O GLU A 8 -4.932 -1.219 -1.611 1.00 0.00 O ATOM 131 CB GLU A 8 -6.144 1.722 -2.182 1.00 0.00 C ATOM 132 CG GLU A 8 -7.537 2.347 -2.223 1.00 0.00 C ATOM 133 CD GLU A 8 -8.646 1.308 -2.269 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.630 0.433 -3.180 1.00 0.00 O ATOM 135 OE2 GLU A 8 -9.586 1.367 -1.440 1.00 0.00 O ATOM 0 H GLU A 8 -5.657 2.690 0.053 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.762 0.277 -0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.401 2.517 -2.234 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.011 1.102 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.673 2.979 -1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.615 2.994 -3.097 1.00 0.00 H new ATOM 142 N CYS A 9 -3.481 0.322 -0.875 1.00 0.00 N ATOM 143 CA CYS A 9 -2.314 -0.558 -0.996 1.00 0.00 C ATOM 144 C CYS A 9 -2.440 -1.766 -0.098 1.00 0.00 C ATOM 145 O CYS A 9 -2.320 -2.885 -0.558 1.00 0.00 O ATOM 146 CB CYS A 9 -0.994 0.150 -0.663 1.00 0.00 C ATOM 147 SG CYS A 9 -0.485 1.455 -1.819 1.00 0.00 S ATOM 0 H CYS A 9 -3.267 1.262 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.292 -0.864 -2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.078 0.585 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.203 -0.599 -0.618 1.00 0.00 H new ATOM 152 N GLU A 10 -2.719 -1.535 1.176 1.00 0.00 N ATOM 153 CA GLU A 10 -2.786 -2.619 2.153 1.00 0.00 C ATOM 154 C GLU A 10 -4.031 -3.475 1.919 1.00 0.00 C ATOM 155 O GLU A 10 -4.090 -4.648 2.302 1.00 0.00 O ATOM 156 CB GLU A 10 -2.784 -2.049 3.576 1.00 0.00 C ATOM 157 CG GLU A 10 -1.607 -1.120 3.866 1.00 0.00 C ATOM 158 CD GLU A 10 -1.597 -0.606 5.283 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.575 0.047 5.702 1.00 0.00 O ATOM 160 OE2 GLU A 10 -0.596 -0.837 6.008 1.00 0.00 O ATOM 0 H GLU A 10 -2.903 -0.608 1.560 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.908 -3.253 2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.714 -1.504 3.741 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.768 -2.874 4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.675 -1.652 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.641 -0.274 3.179 1.00 0.00 H new ATOM 167 N LYS A 11 -5.009 -2.870 1.322 1.00 0.00 N ATOM 168 CA LYS A 11 -6.256 -3.504 0.976 1.00 0.00 C ATOM 169 C LYS A 11 -6.077 -4.436 -0.226 1.00 0.00 C ATOM 170 O LYS A 11 -6.463 -5.605 -0.181 1.00 0.00 O ATOM 171 CB LYS A 11 -7.242 -2.399 0.660 1.00 0.00 C ATOM 172 CG LYS A 11 -8.607 -2.802 0.183 1.00 0.00 C ATOM 173 CD LYS A 11 -9.382 -1.542 -0.077 1.00 0.00 C ATOM 174 CE LYS A 11 -10.751 -1.781 -0.636 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.439 -0.499 -0.856 1.00 0.00 N ATOM 0 H LYS A 11 -4.967 -1.888 1.050 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.618 -4.118 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.365 -1.792 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.796 -1.758 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.535 -3.402 -0.724 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.110 -3.414 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.472 -0.983 0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.820 -0.917 -0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.678 -2.329 -1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.329 -2.400 0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.329 -0.666 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.645 -0.053 0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.830 0.130 -1.418 1.00 0.00 H new ATOM 189 N LYS A 12 -5.491 -3.908 -1.284 1.00 0.00 N ATOM 190 CA LYS A 12 -5.278 -4.648 -2.525 1.00 0.00 C ATOM 191 C LYS A 12 -4.133 -5.640 -2.402 1.00 0.00 C ATOM 192 O LYS A 12 -4.223 -6.776 -2.878 1.00 0.00 O ATOM 193 CB LYS A 12 -4.997 -3.683 -3.685 1.00 0.00 C ATOM 194 CG LYS A 12 -6.181 -2.826 -4.133 1.00 0.00 C ATOM 195 CD LYS A 12 -7.297 -3.680 -4.714 1.00 0.00 C ATOM 196 CE LYS A 12 -8.398 -2.839 -5.359 1.00 0.00 C ATOM 197 NZ LYS A 12 -9.134 -1.979 -4.398 1.00 0.00 N ATOM 0 H LYS A 12 -5.146 -2.949 -1.312 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.192 -5.206 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.182 -3.021 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.647 -4.262 -4.539 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.561 -2.256 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.848 -2.104 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.881 -4.361 -5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.729 -4.295 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.956 -2.210 -6.132 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.106 -3.503 -5.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.043 -1.692 -4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.307 -2.509 -3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.568 -1.133 -4.186 1.00 0.00 H new ATOM 211 N TYR A 13 -3.065 -5.214 -1.793 1.00 0.00 N ATOM 212 CA TYR A 13 -1.912 -6.047 -1.622 1.00 0.00 C ATOM 213 C TYR A 13 -1.840 -6.515 -0.185 1.00 0.00 C ATOM 214 O TYR A 13 -1.442 -5.756 0.707 1.00 0.00 O ATOM 215 CB TYR A 13 -0.616 -5.289 -1.948 1.00 0.00 C ATOM 216 CG TYR A 13 -0.494 -4.698 -3.343 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.066 -5.466 -4.415 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.749 -3.356 -3.568 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.108 -4.914 -5.666 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.591 -2.798 -4.818 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.157 -3.580 -5.863 1.00 0.00 C ATOM 222 OH TYR A 13 0.028 -3.023 -7.108 1.00 0.00 O ATOM 0 H TYR A 13 -2.969 -4.277 -1.400 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.007 -6.892 -2.304 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.507 -4.479 -1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.222 -5.969 -1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.135 -6.517 -4.267 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.078 -2.735 -2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.451 -5.526 -6.487 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.807 -1.752 -4.976 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.205 -2.072 -7.079 1.00 0.00 H new ATOM 232 N THR A 14 -2.257 -7.718 0.064 1.00 0.00 N ATOM 233 CA THR A 14 -2.136 -8.266 1.379 1.00 0.00 C ATOM 234 C THR A 14 -0.752 -8.872 1.571 1.00 0.00 C ATOM 235 O THR A 14 -0.287 -9.078 2.707 1.00 0.00 O ATOM 236 CB THR A 14 -3.267 -9.260 1.678 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.507 -10.105 0.529 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.534 -8.506 2.034 1.00 0.00 C ATOM 0 H THR A 14 -2.683 -8.338 -0.625 1.00 0.00 H new ATOM 0 HA THR A 14 -2.242 -7.461 2.107 1.00 0.00 H new ATOM 0 HB THR A 14 -2.972 -9.886 2.520 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.229 -10.736 0.732 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.333 -9.217 2.245 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.355 -7.889 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.826 -7.870 1.198 1.00 0.00 H new ATOM 246 N ASP A 15 -0.088 -9.113 0.441 1.00 0.00 N ATOM 247 CA ASP A 15 1.286 -9.593 0.403 1.00 0.00 C ATOM 248 C ASP A 15 2.173 -8.571 1.069 1.00 0.00 C ATOM 249 O ASP A 15 2.203 -7.425 0.630 1.00 0.00 O ATOM 250 CB ASP A 15 1.746 -9.772 -1.047 1.00 0.00 C ATOM 251 CG ASP A 15 3.177 -10.269 -1.166 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.127 -9.454 -1.179 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.370 -11.491 -1.255 1.00 0.00 O ATOM 0 H ASP A 15 -0.498 -8.978 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 15 1.346 -10.551 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.081 -10.476 -1.548 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.654 -8.820 -1.570 1.00 0.00 H new ATOM 258 N PRO A 16 2.869 -8.956 2.154 1.00 0.00 N ATOM 259 CA PRO A 16 3.740 -8.060 2.922 1.00 0.00 C ATOM 260 C PRO A 16 4.677 -7.221 2.054 1.00 0.00 C ATOM 261 O PRO A 16 4.743 -6.011 2.214 1.00 0.00 O ATOM 262 CB PRO A 16 4.542 -9.018 3.796 1.00 0.00 C ATOM 263 CG PRO A 16 3.625 -10.158 4.018 1.00 0.00 C ATOM 264 CD PRO A 16 2.849 -10.315 2.741 1.00 0.00 C ATOM 0 HA PRO A 16 3.158 -7.323 3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.460 -9.335 3.301 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.832 -8.551 4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.180 -11.066 4.252 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.959 -9.966 4.859 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.312 -11.045 2.077 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.831 -10.656 2.929 1.00 0.00 H new ATOM 272 N LYS A 17 5.337 -7.849 1.097 1.00 0.00 N ATOM 273 CA LYS A 17 6.319 -7.151 0.293 1.00 0.00 C ATOM 274 C LYS A 17 5.658 -6.210 -0.721 1.00 0.00 C ATOM 275 O LYS A 17 6.070 -5.052 -0.855 1.00 0.00 O ATOM 276 CB LYS A 17 7.291 -8.127 -0.384 1.00 0.00 C ATOM 277 CG LYS A 17 8.437 -7.442 -1.127 1.00 0.00 C ATOM 278 CD LYS A 17 9.242 -6.518 -0.208 1.00 0.00 C ATOM 279 CE LYS A 17 9.954 -7.280 0.896 1.00 0.00 C ATOM 280 NZ LYS A 17 10.503 -6.378 1.926 1.00 0.00 N ATOM 0 H LYS A 17 5.211 -8.833 0.860 1.00 0.00 H new ATOM 0 HA LYS A 17 6.906 -6.529 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.707 -8.793 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.736 -8.749 -1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.098 -8.198 -1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.036 -6.865 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.976 -5.970 -0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.575 -5.779 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.259 -7.979 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.761 -7.872 0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.416 -6.747 2.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.640 -5.430 1.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.840 -6.320 2.725 1.00 0.00 H new ATOM 294 N LYS A 18 4.627 -6.692 -1.404 1.00 0.00 N ATOM 295 CA LYS A 18 3.873 -5.858 -2.359 1.00 0.00 C ATOM 296 C LYS A 18 3.282 -4.652 -1.633 1.00 0.00 C ATOM 297 O LYS A 18 3.312 -3.513 -2.127 1.00 0.00 O ATOM 298 CB LYS A 18 2.735 -6.657 -2.989 1.00 0.00 C ATOM 299 CG LYS A 18 3.154 -7.818 -3.875 1.00 0.00 C ATOM 300 CD LYS A 18 3.760 -7.347 -5.183 1.00 0.00 C ATOM 301 CE LYS A 18 4.180 -8.530 -6.035 1.00 0.00 C ATOM 302 NZ LYS A 18 4.682 -8.115 -7.362 1.00 0.00 N ATOM 0 H LYS A 18 4.287 -7.650 -1.322 1.00 0.00 H new ATOM 0 HA LYS A 18 4.557 -5.529 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.102 -7.044 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.122 -5.976 -3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.877 -8.437 -3.343 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.288 -8.446 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.037 -6.739 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.623 -6.712 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.956 -9.092 -5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.331 -9.202 -6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.957 -8.956 -7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.935 -7.601 -7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.508 -7.495 -7.242 1.00 0.00 H new ATOM 316 N ARG A 19 2.761 -4.920 -0.451 1.00 0.00 N ATOM 317 CA ARG A 19 2.211 -3.910 0.417 1.00 0.00 C ATOM 318 C ARG A 19 3.274 -2.903 0.819 1.00 0.00 C ATOM 319 O ARG A 19 3.034 -1.698 0.715 1.00 0.00 O ATOM 320 CB ARG A 19 1.525 -4.576 1.616 1.00 0.00 C ATOM 321 CG ARG A 19 1.258 -3.690 2.815 1.00 0.00 C ATOM 322 CD ARG A 19 0.291 -4.359 3.783 1.00 0.00 C ATOM 323 NE ARG A 19 0.536 -5.807 3.950 1.00 0.00 N ATOM 324 CZ ARG A 19 0.479 -6.468 5.120 1.00 0.00 C ATOM 325 NH1 ARG A 19 0.450 -5.801 6.266 1.00 0.00 N ATOM 326 NH2 ARG A 19 0.472 -7.801 5.132 1.00 0.00 N ATOM 0 H ARG A 19 2.710 -5.863 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 19 1.449 -3.343 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.575 -4.991 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.142 -5.414 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.196 -3.471 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.845 -2.737 2.483 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.365 -3.871 4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.729 -4.209 3.428 1.00 0.00 H new ATOM 0 HE ARG A 19 0.766 -6.346 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.471 -4.781 6.263 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.407 -6.308 7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.510 -8.319 4.254 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.429 -8.303 6.019 1.00 0.00 H new ATOM 340 N GLU A 20 4.457 -3.388 1.216 1.00 0.00 N ATOM 341 CA GLU A 20 5.576 -2.508 1.567 1.00 0.00 C ATOM 342 C GLU A 20 5.935 -1.586 0.421 1.00 0.00 C ATOM 343 O GLU A 20 6.156 -0.406 0.625 1.00 0.00 O ATOM 344 CB GLU A 20 6.840 -3.274 1.963 1.00 0.00 C ATOM 345 CG GLU A 20 6.816 -3.950 3.312 1.00 0.00 C ATOM 346 CD GLU A 20 8.177 -4.494 3.663 1.00 0.00 C ATOM 347 OE1 GLU A 20 9.057 -3.703 4.070 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.416 -5.715 3.534 1.00 0.00 O ATOM 0 H GLU A 20 4.663 -4.383 1.302 1.00 0.00 H new ATOM 0 HA GLU A 20 5.227 -1.935 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.033 -4.032 1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.681 -2.581 1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.496 -3.239 4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.087 -4.760 3.305 1.00 0.00 H new ATOM 355 N GLU A 21 5.997 -2.127 -0.773 1.00 0.00 N ATOM 356 CA GLU A 21 6.377 -1.358 -1.943 1.00 0.00 C ATOM 357 C GLU A 21 5.331 -0.366 -2.382 1.00 0.00 C ATOM 358 O GLU A 21 5.661 0.721 -2.870 1.00 0.00 O ATOM 359 CB GLU A 21 6.762 -2.253 -3.086 1.00 0.00 C ATOM 360 CG GLU A 21 8.069 -2.974 -2.854 1.00 0.00 C ATOM 361 CD GLU A 21 9.197 -2.012 -2.574 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.746 -1.424 -3.537 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.573 -1.830 -1.394 1.00 0.00 O ATOM 0 H GLU A 21 5.787 -3.107 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 21 7.247 -0.777 -1.637 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.972 -2.986 -3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.837 -1.659 -3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.961 -3.662 -2.015 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.313 -3.575 -3.730 1.00 0.00 H new ATOM 370 N CYS A 22 4.088 -0.714 -2.226 1.00 0.00 N ATOM 371 CA CYS A 22 3.037 0.193 -2.604 1.00 0.00 C ATOM 372 C CYS A 22 2.963 1.329 -1.569 1.00 0.00 C ATOM 373 O CYS A 22 2.990 2.517 -1.915 1.00 0.00 O ATOM 374 CB CYS A 22 1.695 -0.548 -2.721 1.00 0.00 C ATOM 375 SG CYS A 22 0.302 0.444 -3.397 1.00 0.00 S ATOM 0 H CYS A 22 3.776 -1.607 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 22 3.254 0.619 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.837 -1.423 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.413 -0.912 -1.733 1.00 0.00 H new ATOM 380 N LYS A 23 2.976 0.942 -0.293 1.00 0.00 N ATOM 381 CA LYS A 23 2.885 1.864 0.846 1.00 0.00 C ATOM 382 C LYS A 23 4.138 2.755 0.904 1.00 0.00 C ATOM 383 O LYS A 23 4.112 3.857 1.433 1.00 0.00 O ATOM 384 CB LYS A 23 2.717 1.022 2.116 1.00 0.00 C ATOM 385 CG LYS A 23 2.453 1.763 3.409 1.00 0.00 C ATOM 386 CD LYS A 23 2.175 0.750 4.509 1.00 0.00 C ATOM 387 CE LYS A 23 1.910 1.399 5.847 1.00 0.00 C ATOM 388 NZ LYS A 23 1.601 0.394 6.884 1.00 0.00 N ATOM 0 H LYS A 23 3.051 -0.036 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 23 2.029 2.532 0.745 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.895 0.325 1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.620 0.425 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.312 2.379 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.603 2.435 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.315 0.142 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.026 0.075 4.599 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.781 1.980 6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.078 2.097 5.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.120 0.855 7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.982 -0.339 6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.484 -0.043 7.218 1.00 0.00 H new ATOM 402 N ARG A 24 5.214 2.250 0.321 1.00 0.00 N ATOM 403 CA ARG A 24 6.482 2.961 0.152 1.00 0.00 C ATOM 404 C ARG A 24 6.256 4.260 -0.616 1.00 0.00 C ATOM 405 O ARG A 24 6.876 5.289 -0.335 1.00 0.00 O ATOM 406 CB ARG A 24 7.432 2.056 -0.648 1.00 0.00 C ATOM 407 CG ARG A 24 8.785 2.634 -0.988 1.00 0.00 C ATOM 408 CD ARG A 24 9.569 1.680 -1.884 1.00 0.00 C ATOM 409 NE ARG A 24 10.858 2.248 -2.268 1.00 0.00 N ATOM 410 CZ ARG A 24 11.686 1.770 -3.204 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.438 0.616 -3.818 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.794 2.433 -3.495 1.00 0.00 N ATOM 0 H ARG A 24 5.235 1.305 -0.061 1.00 0.00 H new ATOM 0 HA ARG A 24 6.907 3.201 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.586 1.137 -0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.936 1.778 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.660 3.593 -1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.345 2.824 -0.073 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.727 0.736 -1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.987 1.457 -2.778 1.00 0.00 H new ATOM 0 HE ARG A 24 11.156 3.090 -1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.605 0.079 -3.578 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.081 0.268 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.012 3.302 -3.007 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.430 2.075 -4.207 1.00 0.00 H new ATOM 426 N LYS A 25 5.350 4.205 -1.565 1.00 0.00 N ATOM 427 CA LYS A 25 5.064 5.337 -2.399 1.00 0.00 C ATOM 428 C LYS A 25 3.854 6.089 -1.850 1.00 0.00 C ATOM 429 O LYS A 25 3.837 7.331 -1.790 1.00 0.00 O ATOM 430 CB LYS A 25 4.783 4.861 -3.827 1.00 0.00 C ATOM 431 CG LYS A 25 4.572 5.982 -4.819 1.00 0.00 C ATOM 432 CD LYS A 25 4.175 5.455 -6.180 1.00 0.00 C ATOM 433 CE LYS A 25 3.995 6.588 -7.173 1.00 0.00 C ATOM 434 NZ LYS A 25 2.976 7.569 -6.739 1.00 0.00 N ATOM 0 H LYS A 25 4.795 3.375 -1.776 1.00 0.00 H new ATOM 0 HA LYS A 25 5.923 6.008 -2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.616 4.244 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.898 4.225 -3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.798 6.655 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.487 6.567 -4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.938 4.766 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.247 4.889 -6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.948 7.098 -7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.708 6.176 -8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.732 8.192 -7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.124 7.066 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.355 8.140 -5.956 1.00 0.00 H new ATOM 448 N ALA A 26 2.865 5.337 -1.430 1.00 0.00 N ATOM 449 CA ALA A 26 1.618 5.885 -0.952 1.00 0.00 C ATOM 450 C ALA A 26 1.729 6.451 0.446 1.00 0.00 C ATOM 451 O ALA A 26 1.720 5.721 1.439 1.00 0.00 O ATOM 452 CB ALA A 26 0.535 4.843 -1.007 1.00 0.00 C ATOM 0 H ALA A 26 2.903 4.318 -1.410 1.00 0.00 H new ATOM 0 HA ALA A 26 1.360 6.713 -1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.400 5.270 -0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.405 4.507 -2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.814 3.995 -0.381 1.00 0.00 H new