USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=7 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= -0.0211 X(o=-0.021,f=0) USER MOD Single : A 1 HIS N :NH3+ 158:sc= 0.0258 (180deg=-0.0852) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= 1.17 (180deg=0.64) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -28:sc= 0.0649 USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= 1.19 (180deg=0.0571) USER MOD Single : A 18 LYS NZ :NH3+ -105:sc= 0.939 (180deg=-0.0432) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.15) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.828 8.118 -0.090 1.00 0.00 N ATOM 2 CA HIS A 1 1.965 9.112 0.952 1.00 0.00 C ATOM 3 C HIS A 1 0.612 9.476 1.498 1.00 0.00 C ATOM 4 O HIS A 1 0.498 10.139 2.533 1.00 0.00 O ATOM 5 CB HIS A 1 2.694 10.373 0.457 1.00 0.00 C ATOM 6 CG HIS A 1 4.177 10.210 0.264 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.011 11.241 -0.110 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.982 9.132 0.453 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.260 10.786 -0.133 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.306 9.503 0.205 1.00 0.00 N ATOM 0 H3 HIS A 1 2.668 8.140 -0.703 1.00 0.00 H new ATOM 0 HA HIS A 1 2.573 8.675 1.744 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.251 10.684 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.521 11.179 1.170 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.652 8.147 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.123 11.381 -0.392 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.135 8.912 0.270 1.00 0.00 H new ATOM 18 N ASP A 2 -0.414 9.048 0.816 1.00 0.00 N ATOM 19 CA ASP A 2 -1.754 9.320 1.263 1.00 0.00 C ATOM 20 C ASP A 2 -2.254 8.130 2.004 1.00 0.00 C ATOM 21 O ASP A 2 -2.060 6.993 1.546 1.00 0.00 O ATOM 22 CB ASP A 2 -2.737 9.580 0.116 1.00 0.00 C ATOM 23 CG ASP A 2 -2.341 10.687 -0.809 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.404 11.858 -0.421 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.001 10.398 -1.968 1.00 0.00 O ATOM 0 H ASP A 2 -0.350 8.511 -0.049 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.704 10.218 1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.849 8.663 -0.463 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.715 9.811 0.539 1.00 0.00 H new ATOM 30 N PRO A 3 -2.927 8.349 3.139 1.00 0.00 N ATOM 31 CA PRO A 3 -3.549 7.270 3.915 1.00 0.00 C ATOM 32 C PRO A 3 -4.543 6.496 3.050 1.00 0.00 C ATOM 33 O PRO A 3 -4.748 5.298 3.239 1.00 0.00 O ATOM 34 CB PRO A 3 -4.292 8.003 5.027 1.00 0.00 C ATOM 35 CG PRO A 3 -3.620 9.327 5.141 1.00 0.00 C ATOM 36 CD PRO A 3 -3.111 9.662 3.773 1.00 0.00 C ATOM 0 HA PRO A 3 -2.822 6.548 4.287 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.349 8.118 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.238 7.452 5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.317 10.087 5.493 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.802 9.287 5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.821 10.277 3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.175 10.219 3.819 1.00 0.00 H new ATOM 44 N GLU A 4 -5.124 7.212 2.078 1.00 0.00 N ATOM 45 CA GLU A 4 -6.039 6.657 1.096 1.00 0.00 C ATOM 46 C GLU A 4 -5.359 5.517 0.365 1.00 0.00 C ATOM 47 O GLU A 4 -5.823 4.391 0.374 1.00 0.00 O ATOM 48 CB GLU A 4 -6.374 7.714 0.055 1.00 0.00 C ATOM 49 CG GLU A 4 -6.906 9.013 0.596 1.00 0.00 C ATOM 50 CD GLU A 4 -7.125 9.998 -0.509 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.248 10.037 -1.065 1.00 0.00 O ATOM 52 OE2 GLU A 4 -6.180 10.712 -0.876 1.00 0.00 O ATOM 0 H GLU A 4 -4.962 8.212 1.958 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.938 6.317 1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.476 7.924 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.110 7.299 -0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.844 8.836 1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.205 9.424 1.322 1.00 0.00 H new ATOM 59 N LYS A 5 -4.208 5.823 -0.210 1.00 0.00 N ATOM 60 CA LYS A 5 -3.469 4.876 -1.018 1.00 0.00 C ATOM 61 C LYS A 5 -2.842 3.813 -0.168 1.00 0.00 C ATOM 62 O LYS A 5 -2.705 2.673 -0.602 1.00 0.00 O ATOM 63 CB LYS A 5 -2.437 5.590 -1.885 1.00 0.00 C ATOM 64 CG LYS A 5 -3.068 6.497 -2.919 1.00 0.00 C ATOM 65 CD LYS A 5 -3.811 5.696 -3.974 1.00 0.00 C ATOM 66 CE LYS A 5 -4.688 6.584 -4.819 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.759 7.203 -4.015 1.00 0.00 N ATOM 0 H LYS A 5 -3.762 6.737 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.172 4.380 -1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.777 6.178 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.817 4.849 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.757 7.186 -2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.296 7.102 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.095 5.177 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.421 4.932 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.082 7.363 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.129 6.000 -5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.548 7.474 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.096 6.523 -3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.389 8.049 -3.537 1.00 0.00 H new ATOM 81 N ARG A 6 -2.488 4.175 1.049 1.00 0.00 N ATOM 82 CA ARG A 6 -1.962 3.220 1.995 1.00 0.00 C ATOM 83 C ARG A 6 -3.023 2.149 2.242 1.00 0.00 C ATOM 84 O ARG A 6 -2.738 0.970 2.195 1.00 0.00 O ATOM 85 CB ARG A 6 -1.606 3.907 3.306 1.00 0.00 C ATOM 86 CG ARG A 6 -0.898 3.006 4.300 1.00 0.00 C ATOM 87 CD ARG A 6 -0.679 3.712 5.616 1.00 0.00 C ATOM 88 NE ARG A 6 -1.941 3.979 6.321 1.00 0.00 N ATOM 89 CZ ARG A 6 -2.204 5.094 7.026 1.00 0.00 C ATOM 90 NH1 ARG A 6 -1.418 6.164 6.917 1.00 0.00 N ATOM 91 NH2 ARG A 6 -3.289 5.157 7.793 1.00 0.00 N ATOM 0 H ARG A 6 -2.557 5.129 1.404 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.056 2.768 1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.971 4.767 3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.518 4.290 3.763 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.488 2.104 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.061 2.690 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.033 3.104 6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.158 4.653 5.439 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.670 3.267 6.272 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.610 6.142 6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.625 7.005 7.455 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.922 4.359 7.847 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.487 6.003 8.327 1.00 0.00 H new ATOM 105 N LYS A 7 -4.253 2.602 2.441 1.00 0.00 N ATOM 106 CA LYS A 7 -5.421 1.749 2.662 1.00 0.00 C ATOM 107 C LYS A 7 -5.704 0.913 1.431 1.00 0.00 C ATOM 108 O LYS A 7 -5.869 -0.319 1.518 1.00 0.00 O ATOM 109 CB LYS A 7 -6.619 2.640 2.944 1.00 0.00 C ATOM 110 CG LYS A 7 -7.931 1.935 3.221 1.00 0.00 C ATOM 111 CD LYS A 7 -9.019 2.969 3.408 1.00 0.00 C ATOM 112 CE LYS A 7 -10.366 2.345 3.694 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.403 3.382 3.880 1.00 0.00 N ATOM 0 H LYS A 7 -4.476 3.597 2.454 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.230 1.082 3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.382 3.270 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.761 3.303 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.182 1.270 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.844 1.315 4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.748 3.633 4.229 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.090 3.584 2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.648 1.688 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.301 1.726 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.318 2.927 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.143 3.993 4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.479 3.956 3.016 1.00 0.00 H new ATOM 127 N GLU A 8 -5.754 1.587 0.292 1.00 0.00 N ATOM 128 CA GLU A 8 -6.012 0.953 -0.975 1.00 0.00 C ATOM 129 C GLU A 8 -4.992 -0.144 -1.252 1.00 0.00 C ATOM 130 O GLU A 8 -5.351 -1.255 -1.614 1.00 0.00 O ATOM 131 CB GLU A 8 -6.049 1.988 -2.115 1.00 0.00 C ATOM 132 CG GLU A 8 -7.210 2.966 -1.997 1.00 0.00 C ATOM 133 CD GLU A 8 -7.200 4.082 -3.030 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.512 3.826 -4.215 1.00 0.00 O ATOM 135 OE2 GLU A 8 -6.957 5.252 -2.658 1.00 0.00 O ATOM 0 H GLU A 8 -5.615 2.595 0.229 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.995 0.485 -0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.112 2.545 -2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.117 1.466 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.145 2.413 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.196 3.409 -1.001 1.00 0.00 H new ATOM 142 N CYS A 9 -3.736 0.144 -0.999 1.00 0.00 N ATOM 143 CA CYS A 9 -2.681 -0.819 -1.243 1.00 0.00 C ATOM 144 C CYS A 9 -2.582 -1.852 -0.147 1.00 0.00 C ATOM 145 O CYS A 9 -2.064 -2.928 -0.367 1.00 0.00 O ATOM 146 CB CYS A 9 -1.343 -0.148 -1.518 1.00 0.00 C ATOM 147 SG CYS A 9 -1.288 0.679 -3.139 1.00 0.00 S ATOM 0 H CYS A 9 -3.417 1.037 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.957 -1.355 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.141 0.583 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.550 -0.895 -1.469 1.00 0.00 H new ATOM 152 N GLU A 10 -3.090 -1.523 1.019 1.00 0.00 N ATOM 153 CA GLU A 10 -3.166 -2.455 2.124 1.00 0.00 C ATOM 154 C GLU A 10 -4.157 -3.551 1.758 1.00 0.00 C ATOM 155 O GLU A 10 -3.934 -4.730 2.008 1.00 0.00 O ATOM 156 CB GLU A 10 -3.641 -1.713 3.374 1.00 0.00 C ATOM 157 CG GLU A 10 -3.758 -2.544 4.628 1.00 0.00 C ATOM 158 CD GLU A 10 -4.356 -1.751 5.753 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.587 -1.693 5.861 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.606 -1.153 6.556 1.00 0.00 O ATOM 0 H GLU A 10 -3.464 -0.598 1.230 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.189 -2.895 2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.952 -0.891 3.569 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.614 -1.270 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.375 -3.421 4.430 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.773 -2.907 4.920 1.00 0.00 H new ATOM 167 N LYS A 11 -5.229 -3.147 1.129 1.00 0.00 N ATOM 168 CA LYS A 11 -6.249 -4.069 0.729 1.00 0.00 C ATOM 169 C LYS A 11 -5.815 -4.831 -0.531 1.00 0.00 C ATOM 170 O LYS A 11 -5.698 -6.064 -0.506 1.00 0.00 O ATOM 171 CB LYS A 11 -7.558 -3.323 0.491 1.00 0.00 C ATOM 172 CG LYS A 11 -8.749 -4.227 0.278 1.00 0.00 C ATOM 173 CD LYS A 11 -10.002 -3.423 0.036 1.00 0.00 C ATOM 174 CE LYS A 11 -11.218 -4.316 -0.072 1.00 0.00 C ATOM 175 NZ LYS A 11 -12.433 -3.537 -0.359 1.00 0.00 N ATOM 0 H LYS A 11 -5.416 -2.175 0.883 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.405 -4.796 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.755 -2.674 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.444 -2.678 -0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.564 -4.884 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.886 -4.866 1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.142 -2.711 0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.892 -2.842 -0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.062 -5.052 -0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.349 -4.868 0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.249 -4.179 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.595 -2.851 0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.316 -3.030 -1.259 1.00 0.00 H new ATOM 189 N LYS A 12 -5.536 -4.083 -1.607 1.00 0.00 N ATOM 190 CA LYS A 12 -5.149 -4.656 -2.909 1.00 0.00 C ATOM 191 C LYS A 12 -3.922 -5.544 -2.790 1.00 0.00 C ATOM 192 O LYS A 12 -3.888 -6.648 -3.336 1.00 0.00 O ATOM 193 CB LYS A 12 -4.897 -3.549 -3.931 1.00 0.00 C ATOM 194 CG LYS A 12 -6.124 -2.718 -4.259 1.00 0.00 C ATOM 195 CD LYS A 12 -5.771 -1.550 -5.158 1.00 0.00 C ATOM 196 CE LYS A 12 -6.978 -0.663 -5.409 1.00 0.00 C ATOM 197 NZ LYS A 12 -6.628 0.518 -6.215 1.00 0.00 N ATOM 0 H LYS A 12 -5.571 -3.064 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.979 -5.274 -3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.116 -2.890 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.518 -3.997 -4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.870 -3.344 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.573 -2.348 -3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.975 -0.963 -4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.387 -1.922 -6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.751 -1.237 -5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.398 -0.342 -4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.477 1.099 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.909 1.079 -5.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.251 0.211 -7.134 1.00 0.00 H new ATOM 211 N TYR A 13 -2.922 -5.078 -2.082 1.00 0.00 N ATOM 212 CA TYR A 13 -1.756 -5.872 -1.860 1.00 0.00 C ATOM 213 C TYR A 13 -1.836 -6.440 -0.471 1.00 0.00 C ATOM 214 O TYR A 13 -1.579 -5.758 0.525 1.00 0.00 O ATOM 215 CB TYR A 13 -0.465 -5.070 -2.044 1.00 0.00 C ATOM 216 CG TYR A 13 -0.276 -4.476 -3.425 1.00 0.00 C ATOM 217 CD1 TYR A 13 0.121 -5.262 -4.497 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.472 -3.124 -3.646 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.316 -4.713 -5.748 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.286 -2.568 -4.892 1.00 0.00 C ATOM 221 CZ TYR A 13 0.108 -3.366 -5.939 1.00 0.00 C ATOM 222 OH TYR A 13 0.310 -2.815 -7.173 1.00 0.00 O ATOM 0 H TYR A 13 -2.900 -4.153 -1.653 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.726 -6.672 -2.599 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.448 -4.263 -1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.383 -5.718 -1.824 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.280 -6.320 -4.350 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.777 -2.492 -2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.630 -5.337 -6.572 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.449 -1.511 -5.045 1.00 0.00 H new ATOM 0 HH TYR A 13 0.118 -1.855 -7.138 1.00 0.00 H new ATOM 232 N THR A 14 -2.248 -7.662 -0.406 1.00 0.00 N ATOM 233 CA THR A 14 -2.412 -8.352 0.832 1.00 0.00 C ATOM 234 C THR A 14 -1.060 -8.914 1.279 1.00 0.00 C ATOM 235 O THR A 14 -0.809 -9.119 2.480 1.00 0.00 O ATOM 236 CB THR A 14 -3.444 -9.461 0.631 1.00 0.00 C ATOM 237 OG1 THR A 14 -4.579 -8.877 -0.047 1.00 0.00 O ATOM 238 CG2 THR A 14 -3.906 -10.028 1.960 1.00 0.00 C ATOM 0 H THR A 14 -2.485 -8.220 -1.226 1.00 0.00 H new ATOM 0 HA THR A 14 -2.768 -7.680 1.613 1.00 0.00 H new ATOM 0 HB THR A 14 -3.000 -10.272 0.054 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.640 -7.925 0.177 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.640 -10.815 1.785 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.052 -10.441 2.496 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.359 -9.236 2.556 1.00 0.00 H new ATOM 246 N ASP A 15 -0.196 -9.132 0.301 1.00 0.00 N ATOM 247 CA ASP A 15 1.163 -9.572 0.544 1.00 0.00 C ATOM 248 C ASP A 15 1.942 -8.466 1.245 1.00 0.00 C ATOM 249 O ASP A 15 1.990 -7.337 0.744 1.00 0.00 O ATOM 250 CB ASP A 15 1.856 -9.937 -0.769 1.00 0.00 C ATOM 251 CG ASP A 15 3.316 -10.264 -0.571 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.172 -9.381 -0.757 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.637 -11.414 -0.213 1.00 0.00 O ATOM 0 H ASP A 15 -0.421 -9.008 -0.686 1.00 0.00 H new ATOM 0 HA ASP A 15 1.133 -10.458 1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.352 -10.792 -1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.763 -9.107 -1.470 1.00 0.00 H new ATOM 258 N PRO A 16 2.534 -8.764 2.423 1.00 0.00 N ATOM 259 CA PRO A 16 3.292 -7.793 3.221 1.00 0.00 C ATOM 260 C PRO A 16 4.323 -6.984 2.420 1.00 0.00 C ATOM 261 O PRO A 16 4.370 -5.753 2.551 1.00 0.00 O ATOM 262 CB PRO A 16 3.983 -8.662 4.269 1.00 0.00 C ATOM 263 CG PRO A 16 3.051 -9.799 4.460 1.00 0.00 C ATOM 264 CD PRO A 16 2.474 -10.081 3.100 1.00 0.00 C ATOM 0 HA PRO A 16 2.633 -7.029 3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.961 -9.000 3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.143 -8.116 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.572 -10.672 4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.267 -9.548 5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.053 -10.834 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.452 -10.453 3.166 1.00 0.00 H new ATOM 272 N LYS A 17 5.105 -7.654 1.574 1.00 0.00 N ATOM 273 CA LYS A 17 6.146 -6.979 0.810 1.00 0.00 C ATOM 274 C LYS A 17 5.529 -6.079 -0.243 1.00 0.00 C ATOM 275 O LYS A 17 5.912 -4.928 -0.369 1.00 0.00 O ATOM 276 CB LYS A 17 7.101 -7.971 0.142 1.00 0.00 C ATOM 277 CG LYS A 17 8.256 -7.303 -0.603 1.00 0.00 C ATOM 278 CD LYS A 17 9.057 -8.305 -1.417 1.00 0.00 C ATOM 279 CE LYS A 17 10.236 -7.644 -2.131 1.00 0.00 C ATOM 280 NZ LYS A 17 9.815 -6.503 -2.972 1.00 0.00 N ATOM 0 H LYS A 17 5.036 -8.657 1.403 1.00 0.00 H new ATOM 0 HA LYS A 17 6.723 -6.378 1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.508 -8.638 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.538 -8.589 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.864 -6.529 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.913 -6.808 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.425 -9.094 -0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.406 -8.779 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.959 -7.300 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.742 -8.383 -2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.462 -6.410 -3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.848 -6.666 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.838 -5.629 -2.408 1.00 0.00 H new ATOM 294 N LYS A 18 4.560 -6.603 -0.985 1.00 0.00 N ATOM 295 CA LYS A 18 3.875 -5.817 -2.021 1.00 0.00 C ATOM 296 C LYS A 18 3.170 -4.611 -1.430 1.00 0.00 C ATOM 297 O LYS A 18 3.137 -3.513 -2.039 1.00 0.00 O ATOM 298 CB LYS A 18 2.908 -6.678 -2.843 1.00 0.00 C ATOM 299 CG LYS A 18 3.601 -7.656 -3.773 1.00 0.00 C ATOM 300 CD LYS A 18 4.389 -6.902 -4.824 1.00 0.00 C ATOM 301 CE LYS A 18 5.256 -7.803 -5.664 1.00 0.00 C ATOM 302 NZ LYS A 18 6.146 -6.998 -6.527 1.00 0.00 N ATOM 0 H LYS A 18 4.228 -7.563 -0.894 1.00 0.00 H new ATOM 0 HA LYS A 18 4.643 -5.450 -2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.262 -7.233 -2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.264 -6.024 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.267 -8.304 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.863 -8.300 -4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.698 -6.363 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.015 -6.156 -4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.851 -8.451 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.631 -8.451 -6.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.795 -7.022 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.161 -6.015 -6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.109 -7.390 -6.495 1.00 0.00 H new ATOM 316 N ARG A 19 2.639 -4.802 -0.250 1.00 0.00 N ATOM 317 CA ARG A 19 2.012 -3.744 0.482 1.00 0.00 C ATOM 318 C ARG A 19 3.046 -2.665 0.796 1.00 0.00 C ATOM 319 O ARG A 19 2.813 -1.489 0.526 1.00 0.00 O ATOM 320 CB ARG A 19 1.375 -4.297 1.750 1.00 0.00 C ATOM 321 CG ARG A 19 0.669 -3.271 2.605 1.00 0.00 C ATOM 322 CD ARG A 19 -0.014 -3.935 3.777 1.00 0.00 C ATOM 323 NE ARG A 19 -1.069 -4.855 3.340 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.597 -5.826 4.086 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.046 -6.159 5.244 1.00 0.00 N ATOM 326 NH2 ARG A 19 -2.670 -6.465 3.662 1.00 0.00 N ATOM 0 H ARG A 19 2.632 -5.703 0.229 1.00 0.00 H new ATOM 0 HA ARG A 19 1.220 -3.294 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.660 -5.072 1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.149 -4.777 2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.387 -2.534 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.066 -2.734 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.723 -4.480 4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.442 -3.173 4.428 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.427 -4.743 2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.212 -5.671 5.571 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.456 -6.903 5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.092 -6.216 2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.078 -7.209 4.229 1.00 0.00 H new ATOM 340 N GLU A 20 4.210 -3.080 1.303 1.00 0.00 N ATOM 341 CA GLU A 20 5.300 -2.149 1.607 1.00 0.00 C ATOM 342 C GLU A 20 5.810 -1.467 0.333 1.00 0.00 C ATOM 343 O GLU A 20 6.166 -0.283 0.356 1.00 0.00 O ATOM 344 CB GLU A 20 6.455 -2.846 2.331 1.00 0.00 C ATOM 345 CG GLU A 20 6.096 -3.405 3.698 1.00 0.00 C ATOM 346 CD GLU A 20 5.558 -2.358 4.643 1.00 0.00 C ATOM 347 OE1 GLU A 20 6.346 -1.559 5.176 1.00 0.00 O ATOM 348 OE2 GLU A 20 4.341 -2.336 4.900 1.00 0.00 O ATOM 0 H GLU A 20 4.422 -4.056 1.512 1.00 0.00 H new ATOM 0 HA GLU A 20 4.895 -1.388 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.822 -3.659 1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.275 -2.138 2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.353 -4.194 3.578 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.980 -3.865 4.140 1.00 0.00 H new ATOM 355 N GLU A 21 5.841 -2.218 -0.767 1.00 0.00 N ATOM 356 CA GLU A 21 6.223 -1.683 -2.069 1.00 0.00 C ATOM 357 C GLU A 21 5.350 -0.505 -2.440 1.00 0.00 C ATOM 358 O GLU A 21 5.857 0.552 -2.830 1.00 0.00 O ATOM 359 CB GLU A 21 6.139 -2.737 -3.171 1.00 0.00 C ATOM 360 CG GLU A 21 7.198 -3.826 -3.110 1.00 0.00 C ATOM 361 CD GLU A 21 7.069 -4.813 -4.250 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.490 -5.973 -4.109 1.00 0.00 O ATOM 363 OE2 GLU A 21 6.525 -4.450 -5.319 1.00 0.00 O ATOM 0 H GLU A 21 5.603 -3.210 -0.779 1.00 0.00 H new ATOM 0 HA GLU A 21 7.261 -1.360 -1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.156 -3.206 -3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.211 -2.236 -4.136 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.188 -3.370 -3.137 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.117 -4.357 -2.161 1.00 0.00 H new ATOM 370 N CYS A 22 4.046 -0.665 -2.308 1.00 0.00 N ATOM 371 CA CYS A 22 3.161 0.432 -2.628 1.00 0.00 C ATOM 372 C CYS A 22 3.236 1.531 -1.564 1.00 0.00 C ATOM 373 O CYS A 22 3.289 2.707 -1.901 1.00 0.00 O ATOM 374 CB CYS A 22 1.709 -0.006 -2.854 1.00 0.00 C ATOM 375 SG CYS A 22 0.603 1.392 -3.305 1.00 0.00 S ATOM 0 H CYS A 22 3.589 -1.520 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 22 3.514 0.836 -3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.680 -0.756 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.333 -0.483 -1.949 1.00 0.00 H new ATOM 380 N LYS A 23 3.304 1.138 -0.285 1.00 0.00 N ATOM 381 CA LYS A 23 3.362 2.090 0.846 1.00 0.00 C ATOM 382 C LYS A 23 4.550 3.037 0.768 1.00 0.00 C ATOM 383 O LYS A 23 4.487 4.151 1.265 1.00 0.00 O ATOM 384 CB LYS A 23 3.385 1.361 2.179 1.00 0.00 C ATOM 385 CG LYS A 23 2.056 0.743 2.584 1.00 0.00 C ATOM 386 CD LYS A 23 2.212 -0.147 3.811 1.00 0.00 C ATOM 387 CE LYS A 23 2.817 0.593 4.997 1.00 0.00 C ATOM 388 NZ LYS A 23 3.065 -0.320 6.122 1.00 0.00 N ATOM 0 H LYS A 23 3.321 0.159 -0.000 1.00 0.00 H new ATOM 0 HA LYS A 23 2.455 2.690 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.138 0.575 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.698 2.059 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.334 1.532 2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.657 0.158 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.237 -0.544 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.843 -1.000 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.752 1.066 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.144 1.390 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.584 0.183 6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.158 -0.660 6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.629 -1.130 5.794 1.00 0.00 H new ATOM 402 N ARG A 24 5.619 2.590 0.144 1.00 0.00 N ATOM 403 CA ARG A 24 6.812 3.405 -0.031 1.00 0.00 C ATOM 404 C ARG A 24 6.522 4.601 -0.955 1.00 0.00 C ATOM 405 O ARG A 24 7.157 5.650 -0.858 1.00 0.00 O ATOM 406 CB ARG A 24 7.953 2.548 -0.589 1.00 0.00 C ATOM 407 CG ARG A 24 9.248 3.304 -0.822 1.00 0.00 C ATOM 408 CD ARG A 24 10.332 2.395 -1.343 1.00 0.00 C ATOM 409 NE ARG A 24 11.541 3.142 -1.685 1.00 0.00 N ATOM 410 CZ ARG A 24 12.553 2.656 -2.397 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.606 1.361 -2.687 1.00 0.00 N ATOM 412 NH2 ARG A 24 13.542 3.454 -2.773 1.00 0.00 N ATOM 0 H ARG A 24 5.690 1.655 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 24 7.115 3.798 0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.145 1.726 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.631 2.104 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.076 4.112 -1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.575 3.764 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.569 1.642 -0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.970 1.864 -2.223 1.00 0.00 H new ATOM 0 HE ARG A 24 11.613 4.104 -1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.868 0.735 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.384 0.992 -3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.527 4.441 -2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.319 3.081 -3.319 1.00 0.00 H new ATOM 426 N LYS A 25 5.557 4.436 -1.825 1.00 0.00 N ATOM 427 CA LYS A 25 5.166 5.480 -2.746 1.00 0.00 C ATOM 428 C LYS A 25 3.911 6.190 -2.230 1.00 0.00 C ATOM 429 O LYS A 25 3.737 7.399 -2.416 1.00 0.00 O ATOM 430 CB LYS A 25 4.909 4.881 -4.132 1.00 0.00 C ATOM 431 CG LYS A 25 4.500 5.897 -5.191 1.00 0.00 C ATOM 432 CD LYS A 25 4.259 5.246 -6.545 1.00 0.00 C ATOM 433 CE LYS A 25 3.125 4.228 -6.498 1.00 0.00 C ATOM 434 NZ LYS A 25 2.876 3.632 -7.816 1.00 0.00 N ATOM 0 H LYS A 25 5.019 3.575 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 25 5.972 6.210 -2.823 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.812 4.369 -4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.127 4.126 -4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.594 6.410 -4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.278 6.654 -5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.024 6.016 -7.280 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.173 4.755 -6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.371 3.442 -5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.216 4.712 -6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.099 2.945 -7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.617 4.379 -8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.736 3.149 -8.147 1.00 0.00 H new ATOM 448 N ALA A 26 3.056 5.431 -1.580 1.00 0.00 N ATOM 449 CA ALA A 26 1.810 5.928 -1.048 1.00 0.00 C ATOM 450 C ALA A 26 2.041 6.850 0.135 1.00 0.00 C ATOM 451 O ALA A 26 2.438 6.414 1.222 1.00 0.00 O ATOM 452 CB ALA A 26 0.898 4.777 -0.655 1.00 0.00 C ATOM 0 H ALA A 26 3.211 4.438 -1.405 1.00 0.00 H new ATOM 0 HA ALA A 26 1.323 6.507 -1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.036 5.173 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.688 4.164 -1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.388 4.168 0.105 1.00 0.00 H new TER 458 ALA A 26