USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 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 HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= -0.144 (180deg=-0.144) USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= 1.29 (180deg=1.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0359 (180deg=-0.211) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0477) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= 0.215 (180deg=-0.552!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.086 8.042 -0.050 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 8.598 1.291 1.00 0.00 C ATOM 3 C HIS A 1 0.664 8.925 1.701 1.00 0.00 C ATOM 4 O HIS A 1 0.361 9.059 2.895 1.00 0.00 O ATOM 5 CB HIS A 1 2.953 9.852 1.410 1.00 0.00 C ATOM 6 CG HIS A 1 4.423 9.619 1.218 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.295 10.580 0.763 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.180 8.526 1.482 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.519 10.070 0.763 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.512 8.816 1.195 1.00 0.00 N ATOM 0 H3 HIS A 1 3.064 7.819 -0.324 1.00 0.00 H new ATOM 0 HA HIS A 1 2.486 7.841 1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.618 10.583 0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.797 10.295 2.394 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.810 7.582 1.855 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.404 10.605 0.452 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.314 8.194 1.296 1.00 0.00 H new ATOM 18 N ASP A 2 -0.205 9.039 0.715 1.00 0.00 N ATOM 19 CA ASP A 2 -1.596 9.354 0.957 1.00 0.00 C ATOM 20 C ASP A 2 -2.269 8.181 1.621 1.00 0.00 C ATOM 21 O ASP A 2 -2.118 7.038 1.169 1.00 0.00 O ATOM 22 CB ASP A 2 -2.343 9.718 -0.335 1.00 0.00 C ATOM 23 CG ASP A 2 -1.912 11.037 -0.938 1.00 0.00 C ATOM 24 OD1 ASP A 2 -0.941 11.065 -1.715 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.558 12.076 -0.660 1.00 0.00 O ATOM 0 H ASP A 2 0.033 8.916 -0.269 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.629 10.227 1.609 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.189 8.926 -1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.412 9.756 -0.127 1.00 0.00 H new ATOM 30 N PRO A 3 -3.045 8.436 2.685 1.00 0.00 N ATOM 31 CA PRO A 3 -3.699 7.383 3.459 1.00 0.00 C ATOM 32 C PRO A 3 -4.725 6.635 2.628 1.00 0.00 C ATOM 33 O PRO A 3 -5.016 5.472 2.890 1.00 0.00 O ATOM 34 CB PRO A 3 -4.371 8.131 4.617 1.00 0.00 C ATOM 35 CG PRO A 3 -4.496 9.535 4.150 1.00 0.00 C ATOM 36 CD PRO A 3 -3.354 9.777 3.213 1.00 0.00 C ATOM 0 HA PRO A 3 -2.993 6.626 3.800 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.347 7.704 4.848 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.773 8.070 5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.450 9.693 3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.461 10.228 4.991 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.630 10.467 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.498 10.211 3.729 1.00 0.00 H new ATOM 44 N GLU A 4 -5.244 7.309 1.609 1.00 0.00 N ATOM 45 CA GLU A 4 -6.197 6.722 0.691 1.00 0.00 C ATOM 46 C GLU A 4 -5.513 5.619 -0.101 1.00 0.00 C ATOM 47 O GLU A 4 -5.965 4.465 -0.123 1.00 0.00 O ATOM 48 CB GLU A 4 -6.695 7.772 -0.296 1.00 0.00 C ATOM 49 CG GLU A 4 -7.349 8.991 0.319 1.00 0.00 C ATOM 50 CD GLU A 4 -8.598 8.661 1.079 1.00 0.00 C ATOM 51 OE1 GLU A 4 -9.612 8.287 0.458 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.598 8.804 2.310 1.00 0.00 O ATOM 0 H GLU A 4 -5.012 8.280 1.400 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.036 6.326 1.264 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.852 8.102 -0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.409 7.300 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.640 9.479 0.988 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.587 9.706 -0.469 1.00 0.00 H new ATOM 59 N LYS A 5 -4.395 5.972 -0.723 1.00 0.00 N ATOM 60 CA LYS A 5 -3.674 5.042 -1.562 1.00 0.00 C ATOM 61 C LYS A 5 -3.094 3.915 -0.713 1.00 0.00 C ATOM 62 O LYS A 5 -3.158 2.746 -1.097 1.00 0.00 O ATOM 63 CB LYS A 5 -2.556 5.741 -2.359 1.00 0.00 C ATOM 64 CG LYS A 5 -1.973 4.876 -3.483 1.00 0.00 C ATOM 65 CD LYS A 5 -3.031 4.540 -4.527 1.00 0.00 C ATOM 66 CE LYS A 5 -2.520 3.565 -5.571 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.581 3.215 -6.540 1.00 0.00 N ATOM 0 H LYS A 5 -3.973 6.898 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.379 4.626 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.948 6.663 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.755 6.023 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.145 5.402 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.567 3.955 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.904 4.115 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.358 5.457 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.673 4.003 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.158 2.661 -5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.423 2.250 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.509 3.265 -6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.558 3.884 -7.336 1.00 0.00 H new ATOM 81 N ARG A 6 -2.571 4.276 0.464 1.00 0.00 N ATOM 82 CA ARG A 6 -1.995 3.298 1.381 1.00 0.00 C ATOM 83 C ARG A 6 -3.058 2.271 1.757 1.00 0.00 C ATOM 84 O ARG A 6 -2.804 1.072 1.730 1.00 0.00 O ATOM 85 CB ARG A 6 -1.502 3.965 2.664 1.00 0.00 C ATOM 86 CG ARG A 6 -0.608 3.065 3.519 1.00 0.00 C ATOM 87 CD ARG A 6 -0.727 3.403 4.993 1.00 0.00 C ATOM 88 NE ARG A 6 -2.035 2.978 5.510 1.00 0.00 N ATOM 89 CZ ARG A 6 -2.804 3.639 6.362 1.00 0.00 C ATOM 90 NH1 ARG A 6 -2.405 4.793 6.893 1.00 0.00 N ATOM 91 NH2 ARG A 6 -3.966 3.108 6.704 1.00 0.00 N ATOM 0 H ARG A 6 -2.537 5.239 0.800 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.152 2.823 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.951 4.869 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.363 4.275 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.882 2.022 3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.429 3.174 3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.070 2.911 5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.602 4.476 5.138 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.388 2.080 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.495 5.181 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.010 5.289 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.251 2.210 6.313 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.577 3.597 7.358 1.00 0.00 H new ATOM 105 N LYS A 7 -4.263 2.767 2.060 1.00 0.00 N ATOM 106 CA LYS A 7 -5.391 1.929 2.467 1.00 0.00 C ATOM 107 C LYS A 7 -5.753 0.973 1.357 1.00 0.00 C ATOM 108 O LYS A 7 -5.972 -0.220 1.601 1.00 0.00 O ATOM 109 CB LYS A 7 -6.611 2.788 2.782 1.00 0.00 C ATOM 110 CG LYS A 7 -7.785 2.029 3.388 1.00 0.00 C ATOM 111 CD LYS A 7 -7.437 1.478 4.757 1.00 0.00 C ATOM 112 CE LYS A 7 -8.613 0.756 5.378 1.00 0.00 C ATOM 113 NZ LYS A 7 -8.309 0.271 6.737 1.00 0.00 N ATOM 0 H LYS A 7 -4.481 3.763 2.029 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.094 1.375 3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.313 3.579 3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.944 3.272 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.647 2.692 3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.072 1.211 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.592 0.794 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.123 2.293 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.471 1.427 5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.895 -0.087 4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.141 -0.217 7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.507 -0.389 6.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.065 1.077 7.347 1.00 0.00 H new ATOM 127 N GLU A 8 -5.814 1.506 0.137 1.00 0.00 N ATOM 128 CA GLU A 8 -6.116 0.706 -1.028 1.00 0.00 C ATOM 129 C GLU A 8 -5.123 -0.441 -1.140 1.00 0.00 C ATOM 130 O GLU A 8 -5.506 -1.596 -1.331 1.00 0.00 O ATOM 131 CB GLU A 8 -6.090 1.548 -2.312 1.00 0.00 C ATOM 132 CG GLU A 8 -6.253 0.717 -3.577 1.00 0.00 C ATOM 133 CD GLU A 8 -6.187 1.509 -4.852 1.00 0.00 C ATOM 134 OE1 GLU A 8 -5.558 2.571 -4.882 1.00 0.00 O ATOM 135 OE2 GLU A 8 -6.726 1.047 -5.880 1.00 0.00 O ATOM 0 H GLU A 8 -5.656 2.494 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.123 0.307 -0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.886 2.291 -2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.148 2.093 -2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.476 -0.047 -3.598 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.210 0.198 -3.535 1.00 0.00 H new ATOM 142 N CYS A 9 -3.860 -0.122 -0.974 1.00 0.00 N ATOM 143 CA CYS A 9 -2.817 -1.106 -1.066 1.00 0.00 C ATOM 144 C CYS A 9 -2.912 -2.152 0.038 1.00 0.00 C ATOM 145 O CYS A 9 -2.717 -3.331 -0.218 1.00 0.00 O ATOM 146 CB CYS A 9 -1.445 -0.461 -1.078 1.00 0.00 C ATOM 147 SG CYS A 9 -1.142 0.615 -2.513 1.00 0.00 S ATOM 0 H CYS A 9 -3.532 0.823 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.959 -1.622 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.323 0.124 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.687 -1.244 -1.058 1.00 0.00 H new ATOM 152 N GLU A 10 -3.246 -1.724 1.248 1.00 0.00 N ATOM 153 CA GLU A 10 -3.368 -2.640 2.381 1.00 0.00 C ATOM 154 C GLU A 10 -4.522 -3.606 2.173 1.00 0.00 C ATOM 155 O GLU A 10 -4.434 -4.780 2.528 1.00 0.00 O ATOM 156 CB GLU A 10 -3.606 -1.884 3.683 1.00 0.00 C ATOM 157 CG GLU A 10 -2.512 -0.922 4.084 1.00 0.00 C ATOM 158 CD GLU A 10 -2.826 -0.251 5.389 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.254 -0.643 6.425 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.677 0.656 5.417 1.00 0.00 O ATOM 0 H GLU A 10 -3.438 -0.748 1.473 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.429 -3.189 2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.540 -1.329 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.740 -2.610 4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.566 -1.458 4.167 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.385 -0.168 3.307 1.00 0.00 H new ATOM 167 N LYS A 11 -5.593 -3.106 1.599 1.00 0.00 N ATOM 168 CA LYS A 11 -6.784 -3.894 1.403 1.00 0.00 C ATOM 169 C LYS A 11 -6.597 -4.846 0.231 1.00 0.00 C ATOM 170 O LYS A 11 -6.788 -6.067 0.362 1.00 0.00 O ATOM 171 CB LYS A 11 -8.006 -2.946 1.196 1.00 0.00 C ATOM 172 CG LYS A 11 -9.405 -3.604 1.142 1.00 0.00 C ATOM 173 CD LYS A 11 -9.683 -4.352 -0.162 1.00 0.00 C ATOM 174 CE LYS A 11 -11.053 -5.010 -0.150 1.00 0.00 C ATOM 175 NZ LYS A 11 -12.141 -4.033 0.037 1.00 0.00 N ATOM 0 H LYS A 11 -5.661 -2.147 1.257 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.975 -4.503 2.287 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.007 -2.214 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.854 -2.396 0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.503 -4.298 1.977 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.164 -2.834 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.620 -3.658 -1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.916 -5.111 -0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.205 -5.545 -1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.091 -5.750 0.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.055 -4.488 -0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.133 -3.688 1.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.004 -3.232 -0.612 1.00 0.00 H new ATOM 189 N LYS A 12 -6.190 -4.298 -0.890 1.00 0.00 N ATOM 190 CA LYS A 12 -6.118 -5.047 -2.127 1.00 0.00 C ATOM 191 C LYS A 12 -4.927 -5.993 -2.204 1.00 0.00 C ATOM 192 O LYS A 12 -5.016 -7.049 -2.847 1.00 0.00 O ATOM 193 CB LYS A 12 -6.136 -4.108 -3.325 1.00 0.00 C ATOM 194 CG LYS A 12 -7.403 -3.257 -3.427 1.00 0.00 C ATOM 195 CD LYS A 12 -7.422 -2.409 -4.693 1.00 0.00 C ATOM 196 CE LYS A 12 -7.485 -3.273 -5.936 1.00 0.00 C ATOM 197 NZ LYS A 12 -7.481 -2.479 -7.182 1.00 0.00 N ATOM 0 H LYS A 12 -5.900 -3.324 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.006 -5.679 -2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.270 -3.448 -3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.031 -4.696 -4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.278 -3.907 -3.413 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.474 -2.607 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.281 -1.738 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.530 -1.784 -4.727 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.636 -3.956 -5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.386 -3.885 -5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.525 -3.118 -8.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.305 -1.845 -7.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.609 -1.914 -7.231 1.00 0.00 H new ATOM 211 N TYR A 13 -3.829 -5.640 -1.585 1.00 0.00 N ATOM 212 CA TYR A 13 -2.658 -6.484 -1.627 1.00 0.00 C ATOM 213 C TYR A 13 -2.488 -7.178 -0.309 1.00 0.00 C ATOM 214 O TYR A 13 -2.480 -6.542 0.751 1.00 0.00 O ATOM 215 CB TYR A 13 -1.386 -5.695 -1.961 1.00 0.00 C ATOM 216 CG TYR A 13 -1.431 -4.958 -3.279 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.179 -5.602 -4.479 1.00 0.00 C ATOM 218 CD2 TYR A 13 -1.724 -3.615 -3.312 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.224 -4.918 -5.670 1.00 0.00 C ATOM 220 CE2 TYR A 13 -1.771 -2.918 -4.494 1.00 0.00 C ATOM 221 CZ TYR A 13 -1.522 -3.573 -5.672 1.00 0.00 C ATOM 222 OH TYR A 13 -1.562 -2.882 -6.853 1.00 0.00 O ATOM 0 H TYR A 13 -3.719 -4.779 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.810 -7.215 -2.421 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.201 -4.975 -1.164 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.540 -6.383 -1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.944 -6.656 -4.479 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.922 -3.096 -2.386 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.027 -5.432 -6.599 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.002 -1.863 -4.496 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.788 -1.945 -6.676 1.00 0.00 H new ATOM 232 N THR A 14 -2.396 -8.466 -0.355 1.00 0.00 N ATOM 233 CA THR A 14 -2.185 -9.233 0.831 1.00 0.00 C ATOM 234 C THR A 14 -0.686 -9.481 1.004 1.00 0.00 C ATOM 235 O THR A 14 -0.190 -9.602 2.130 1.00 0.00 O ATOM 236 CB THR A 14 -2.965 -10.561 0.751 1.00 0.00 C ATOM 237 OG1 THR A 14 -4.328 -10.264 0.395 1.00 0.00 O ATOM 238 CG2 THR A 14 -2.957 -11.290 2.091 1.00 0.00 C ATOM 0 H THR A 14 -2.464 -9.016 -1.211 1.00 0.00 H new ATOM 0 HA THR A 14 -2.553 -8.685 1.698 1.00 0.00 H new ATOM 0 HB THR A 14 -2.491 -11.202 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.840 -11.098 0.337 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.515 -12.222 2.001 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.929 -11.509 2.380 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.421 -10.661 2.850 1.00 0.00 H new ATOM 246 N ASP A 15 0.027 -9.488 -0.114 1.00 0.00 N ATOM 247 CA ASP A 15 1.468 -9.707 -0.131 1.00 0.00 C ATOM 248 C ASP A 15 2.197 -8.573 0.597 1.00 0.00 C ATOM 249 O ASP A 15 1.985 -7.385 0.285 1.00 0.00 O ATOM 250 CB ASP A 15 1.953 -9.816 -1.571 1.00 0.00 C ATOM 251 CG ASP A 15 3.451 -9.956 -1.704 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.954 -11.088 -1.680 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.138 -8.945 -1.933 1.00 0.00 O ATOM 0 H ASP A 15 -0.379 -9.341 -1.038 1.00 0.00 H new ATOM 0 HA ASP A 15 1.689 -10.638 0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.475 -10.675 -2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.630 -8.932 -2.120 1.00 0.00 H new ATOM 258 N PRO A 16 3.041 -8.921 1.590 1.00 0.00 N ATOM 259 CA PRO A 16 3.767 -7.943 2.408 1.00 0.00 C ATOM 260 C PRO A 16 4.638 -7.008 1.589 1.00 0.00 C ATOM 261 O PRO A 16 4.682 -5.812 1.858 1.00 0.00 O ATOM 262 CB PRO A 16 4.647 -8.796 3.321 1.00 0.00 C ATOM 263 CG PRO A 16 4.006 -10.131 3.335 1.00 0.00 C ATOM 264 CD PRO A 16 3.346 -10.304 2.005 1.00 0.00 C ATOM 0 HA PRO A 16 3.070 -7.295 2.940 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.668 -8.853 2.944 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.701 -8.374 4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.745 -10.914 3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.276 -10.202 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.004 -10.801 1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.442 -10.909 2.081 1.00 0.00 H new ATOM 272 N LYS A 17 5.304 -7.539 0.575 1.00 0.00 N ATOM 273 CA LYS A 17 6.202 -6.737 -0.228 1.00 0.00 C ATOM 274 C LYS A 17 5.430 -5.686 -1.018 1.00 0.00 C ATOM 275 O LYS A 17 5.880 -4.559 -1.141 1.00 0.00 O ATOM 276 CB LYS A 17 7.063 -7.611 -1.151 1.00 0.00 C ATOM 277 CG LYS A 17 8.109 -6.849 -1.978 1.00 0.00 C ATOM 278 CD LYS A 17 9.131 -6.099 -1.106 1.00 0.00 C ATOM 279 CE LYS A 17 9.950 -7.035 -0.212 1.00 0.00 C ATOM 280 NZ LYS A 17 10.744 -8.015 -0.991 1.00 0.00 N ATOM 0 H LYS A 17 5.238 -8.517 0.293 1.00 0.00 H new ATOM 0 HA LYS A 17 6.880 -6.217 0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.575 -8.358 -0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.405 -8.150 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.636 -7.551 -2.624 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.602 -6.137 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.807 -5.536 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.607 -5.375 -0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.620 -6.443 0.411 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.279 -7.569 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.356 -8.556 -0.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.102 -8.666 -1.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.332 -7.512 -1.686 1.00 0.00 H new ATOM 294 N LYS A 18 4.250 -6.047 -1.506 1.00 0.00 N ATOM 295 CA LYS A 18 3.404 -5.101 -2.259 1.00 0.00 C ATOM 296 C LYS A 18 2.955 -3.971 -1.344 1.00 0.00 C ATOM 297 O LYS A 18 2.973 -2.788 -1.726 1.00 0.00 O ATOM 298 CB LYS A 18 2.160 -5.794 -2.809 1.00 0.00 C ATOM 299 CG LYS A 18 2.435 -7.037 -3.609 1.00 0.00 C ATOM 300 CD LYS A 18 3.223 -6.772 -4.862 1.00 0.00 C ATOM 301 CE LYS A 18 3.699 -8.084 -5.465 1.00 0.00 C ATOM 302 NZ LYS A 18 4.641 -8.795 -4.561 1.00 0.00 N ATOM 0 H LYS A 18 3.850 -6.979 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 18 3.996 -4.712 -3.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.506 -6.052 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.615 -5.088 -3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.980 -7.748 -2.988 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.488 -7.507 -3.875 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.606 -6.234 -5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.078 -6.135 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.840 -8.723 -5.671 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.188 -7.890 -6.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.418 -9.811 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.616 -8.656 -4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.549 -8.417 -3.597 1.00 0.00 H new ATOM 316 N ARG A 19 2.574 -4.346 -0.136 1.00 0.00 N ATOM 317 CA ARG A 19 2.098 -3.414 0.871 1.00 0.00 C ATOM 318 C ARG A 19 3.246 -2.483 1.298 1.00 0.00 C ATOM 319 O ARG A 19 3.074 -1.255 1.398 1.00 0.00 O ATOM 320 CB ARG A 19 1.543 -4.214 2.060 1.00 0.00 C ATOM 321 CG ARG A 19 0.852 -3.400 3.141 1.00 0.00 C ATOM 322 CD ARG A 19 0.250 -4.323 4.191 1.00 0.00 C ATOM 323 NE ARG A 19 -0.508 -3.599 5.214 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.491 -4.130 5.958 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.790 -5.431 5.867 1.00 0.00 N ATOM 326 NH2 ARG A 19 -2.179 -3.360 6.789 1.00 0.00 N ATOM 0 H ARG A 19 2.586 -5.317 0.177 1.00 0.00 H new ATOM 0 HA ARG A 19 1.299 -2.790 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.836 -4.951 1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.364 -4.766 2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.566 -2.722 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.070 -2.783 2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.405 -5.044 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.048 -4.891 4.670 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.272 -2.620 5.373 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.269 -6.031 5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.539 -5.823 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.961 -2.366 6.862 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.926 -3.761 7.355 1.00 0.00 H new ATOM 340 N GLU A 20 4.408 -3.076 1.498 1.00 0.00 N ATOM 341 CA GLU A 20 5.627 -2.368 1.861 1.00 0.00 C ATOM 342 C GLU A 20 6.028 -1.396 0.753 1.00 0.00 C ATOM 343 O GLU A 20 6.310 -0.226 1.005 1.00 0.00 O ATOM 344 CB GLU A 20 6.739 -3.375 2.071 1.00 0.00 C ATOM 345 CG GLU A 20 8.067 -2.772 2.439 1.00 0.00 C ATOM 346 CD GLU A 20 9.136 -3.806 2.481 1.00 0.00 C ATOM 347 OE1 GLU A 20 9.824 -3.999 1.465 1.00 0.00 O ATOM 348 OE2 GLU A 20 9.290 -4.469 3.522 1.00 0.00 O ATOM 0 H GLU A 20 4.536 -4.084 1.411 1.00 0.00 H new ATOM 0 HA GLU A 20 5.453 -1.804 2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.440 -4.069 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.860 -3.959 1.159 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.332 -2.001 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.991 -2.285 3.411 1.00 0.00 H new ATOM 355 N GLU A 21 6.046 -1.898 -0.469 1.00 0.00 N ATOM 356 CA GLU A 21 6.372 -1.131 -1.634 1.00 0.00 C ATOM 357 C GLU A 21 5.447 0.061 -1.746 1.00 0.00 C ATOM 358 O GLU A 21 5.894 1.182 -1.970 1.00 0.00 O ATOM 359 CB GLU A 21 6.215 -2.014 -2.852 1.00 0.00 C ATOM 360 CG GLU A 21 6.494 -1.326 -4.143 1.00 0.00 C ATOM 361 CD GLU A 21 6.275 -2.223 -5.317 1.00 0.00 C ATOM 362 OE1 GLU A 21 5.114 -2.518 -5.646 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.252 -2.635 -5.955 1.00 0.00 O ATOM 0 H GLU A 21 5.828 -2.874 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 21 7.398 -0.770 -1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.885 -2.869 -2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.198 -2.406 -2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.852 -0.450 -4.232 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.524 -0.969 -4.148 1.00 0.00 H new ATOM 370 N CYS A 22 4.166 -0.180 -1.545 1.00 0.00 N ATOM 371 CA CYS A 22 3.193 0.863 -1.662 1.00 0.00 C ATOM 372 C CYS A 22 3.386 1.933 -0.599 1.00 0.00 C ATOM 373 O CYS A 22 3.367 3.095 -0.921 1.00 0.00 O ATOM 374 CB CYS A 22 1.760 0.337 -1.654 1.00 0.00 C ATOM 375 SG CYS A 22 0.508 1.638 -1.964 1.00 0.00 S ATOM 0 H CYS A 22 3.785 -1.094 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 22 3.357 1.322 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.661 -0.440 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.557 -0.130 -0.690 1.00 0.00 H new ATOM 380 N LYS A 23 3.647 1.553 0.655 1.00 0.00 N ATOM 381 CA LYS A 23 3.815 2.574 1.705 1.00 0.00 C ATOM 382 C LYS A 23 5.123 3.366 1.523 1.00 0.00 C ATOM 383 O LYS A 23 5.293 4.439 2.082 1.00 0.00 O ATOM 384 CB LYS A 23 3.725 1.984 3.124 1.00 0.00 C ATOM 385 CG LYS A 23 4.845 1.023 3.486 1.00 0.00 C ATOM 386 CD LYS A 23 4.719 0.505 4.913 1.00 0.00 C ATOM 387 CE LYS A 23 3.456 -0.318 5.116 1.00 0.00 C ATOM 388 NZ LYS A 23 3.368 -0.850 6.484 1.00 0.00 N ATOM 0 H LYS A 23 3.745 0.586 0.965 1.00 0.00 H new ATOM 0 HA LYS A 23 2.981 3.266 1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.721 2.803 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.772 1.465 3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.837 0.181 2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.805 1.525 3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.590 -0.104 5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.717 1.347 5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.582 0.299 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.440 -1.142 4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.495 -1.405 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.189 -1.459 6.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.358 -0.062 7.163 1.00 0.00 H new ATOM 402 N ARG A 24 6.040 2.825 0.744 1.00 0.00 N ATOM 403 CA ARG A 24 7.287 3.513 0.444 1.00 0.00 C ATOM 404 C ARG A 24 7.140 4.366 -0.810 1.00 0.00 C ATOM 405 O ARG A 24 8.059 5.090 -1.202 1.00 0.00 O ATOM 406 CB ARG A 24 8.441 2.521 0.272 1.00 0.00 C ATOM 407 CG ARG A 24 8.824 1.785 1.542 1.00 0.00 C ATOM 408 CD ARG A 24 9.971 0.821 1.299 1.00 0.00 C ATOM 409 NE ARG A 24 10.436 0.194 2.547 1.00 0.00 N ATOM 410 CZ ARG A 24 11.249 -0.873 2.625 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.669 -1.485 1.521 1.00 0.00 N ATOM 412 NH2 ARG A 24 11.634 -1.320 3.817 1.00 0.00 N ATOM 0 H ARG A 24 5.947 1.909 0.305 1.00 0.00 H new ATOM 0 HA ARG A 24 7.518 4.162 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.167 1.790 -0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.314 3.057 -0.101 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.108 2.505 2.310 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.961 1.238 1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.653 0.047 0.601 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.799 1.353 0.830 1.00 0.00 H new ATOM 0 HE ARG A 24 10.115 0.603 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.374 -1.145 0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.286 -2.294 1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.312 -0.853 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.251 -2.129 3.883 1.00 0.00 H new ATOM 426 N LYS A 25 5.985 4.301 -1.411 1.00 0.00 N ATOM 427 CA LYS A 25 5.714 4.988 -2.652 1.00 0.00 C ATOM 428 C LYS A 25 4.592 5.998 -2.461 1.00 0.00 C ATOM 429 O LYS A 25 4.741 7.188 -2.757 1.00 0.00 O ATOM 430 CB LYS A 25 5.372 3.939 -3.725 1.00 0.00 C ATOM 431 CG LYS A 25 4.905 4.482 -5.067 1.00 0.00 C ATOM 432 CD LYS A 25 4.835 3.378 -6.130 1.00 0.00 C ATOM 433 CE LYS A 25 3.979 2.183 -5.697 1.00 0.00 C ATOM 434 NZ LYS A 25 3.934 1.122 -6.736 1.00 0.00 N ATOM 0 H LYS A 25 5.194 3.765 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 25 6.590 5.548 -2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.254 3.320 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.594 3.285 -3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.923 4.940 -4.953 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.586 5.266 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.428 3.794 -7.052 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.844 3.033 -6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.379 1.767 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.966 2.522 -5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.344 0.333 -6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.528 1.510 -7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.898 0.779 -6.924 1.00 0.00 H new ATOM 448 N ALA A 26 3.513 5.532 -1.932 1.00 0.00 N ATOM 449 CA ALA A 26 2.363 6.331 -1.688 1.00 0.00 C ATOM 450 C ALA A 26 2.384 6.795 -0.257 1.00 0.00 C ATOM 451 O ALA A 26 2.695 6.023 0.651 1.00 0.00 O ATOM 452 CB ALA A 26 1.119 5.520 -1.953 1.00 0.00 C ATOM 0 H ALA A 26 3.404 4.558 -1.650 1.00 0.00 H new ATOM 0 HA ALA A 26 2.365 7.198 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.238 6.134 -1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.116 5.188 -2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.103 4.652 -1.294 1.00 0.00 H new TER 458 ALA A 26