USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 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 Set 1.1: A 32 THR OG1 : rot 180:sc= 0.106 USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0.11,f=0.12) USER MOD Single : A 1 LYS N :NH3+ -176:sc= 0 (180deg=-0.0114) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 165:sc=-0.00353 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.713 USER MOD Single : A 28 SER OG : rot 154:sc= 0.607 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 0.294 (180deg=0.291) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.663 -8.020 5.748 1.00 0.00 N ATOM 2 CA LYS A 1 -8.799 -6.758 4.985 1.00 0.00 C ATOM 3 C LYS A 1 -10.032 -6.890 4.053 1.00 0.00 C ATOM 4 O LYS A 1 -9.945 -7.482 2.970 1.00 0.00 O ATOM 5 CB LYS A 1 -7.497 -6.426 4.201 1.00 0.00 C ATOM 6 CG LYS A 1 -6.225 -6.131 5.032 1.00 0.00 C ATOM 7 CD LYS A 1 -6.244 -4.794 5.803 1.00 0.00 C ATOM 8 CE LYS A 1 -4.905 -4.506 6.508 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.937 -3.220 7.225 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.883 -7.931 6.430 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.548 -8.214 6.258 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.462 -8.802 5.093 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.954 -5.921 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.280 -7.263 3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.695 -5.561 3.569 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.079 -6.942 5.745 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.364 -6.135 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.470 -3.982 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.044 -4.815 6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.682 -5.310 7.210 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.101 -4.493 5.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.020 -3.058 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.125 -2.451 6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.689 -3.242 7.944 1.00 0.00 H new ATOM 24 N LYS A 2 -11.182 -6.339 4.490 1.00 0.00 N ATOM 25 CA LYS A 2 -12.457 -6.403 3.725 1.00 0.00 C ATOM 26 C LYS A 2 -12.618 -5.090 2.909 1.00 0.00 C ATOM 27 O LYS A 2 -12.801 -4.012 3.484 1.00 0.00 O ATOM 28 CB LYS A 2 -13.631 -6.653 4.712 1.00 0.00 C ATOM 29 CG LYS A 2 -14.990 -6.941 4.028 1.00 0.00 C ATOM 30 CD LYS A 2 -16.153 -7.263 4.990 1.00 0.00 C ATOM 31 CE LYS A 2 -16.662 -6.057 5.805 1.00 0.00 C ATOM 32 NZ LYS A 2 -17.815 -6.423 6.646 1.00 0.00 N ATOM 0 H LYS A 2 -11.260 -5.839 5.376 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.454 -7.230 3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.376 -7.495 5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.740 -5.781 5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.266 -6.076 3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.864 -7.779 3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.983 -7.671 4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.831 -8.042 5.681 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.858 -5.676 6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.945 -5.252 5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.133 -5.590 7.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.591 -6.764 6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.537 -7.174 7.309 1.00 0.00 H new ATOM 45 N LYS A 3 -12.546 -5.210 1.566 1.00 0.00 N ATOM 46 CA LYS A 3 -12.671 -4.076 0.604 1.00 0.00 C ATOM 47 C LYS A 3 -11.480 -3.077 0.732 1.00 0.00 C ATOM 48 O LYS A 3 -11.531 -2.159 1.556 1.00 0.00 O ATOM 49 CB LYS A 3 -14.080 -3.409 0.638 1.00 0.00 C ATOM 50 CG LYS A 3 -14.378 -2.454 -0.539 1.00 0.00 C ATOM 51 CD LYS A 3 -15.778 -1.815 -0.453 1.00 0.00 C ATOM 52 CE LYS A 3 -16.061 -0.853 -1.621 1.00 0.00 C ATOM 53 NZ LYS A 3 -17.401 -0.250 -1.513 1.00 0.00 N ATOM 0 H LYS A 3 -12.397 -6.108 1.105 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.595 -4.490 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.837 -4.193 0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.181 -2.854 1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.625 -1.666 -0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.292 -3.003 -1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.533 -2.601 -0.444 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.870 -1.274 0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.307 -0.066 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.978 -1.391 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.558 0.392 -2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -18.121 -1.000 -1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.471 0.284 -0.623 1.00 0.00 H new ATOM 66 N CYS A 4 -10.425 -3.288 -0.084 1.00 0.00 N ATOM 67 CA CYS A 4 -9.201 -2.441 -0.153 1.00 0.00 C ATOM 68 C CYS A 4 -8.409 -2.177 1.184 1.00 0.00 C ATOM 69 O CYS A 4 -8.852 -2.514 2.286 1.00 0.00 O ATOM 70 CB CYS A 4 -9.482 -1.138 -0.945 1.00 0.00 C ATOM 71 SG CYS A 4 -10.637 -0.035 -0.109 1.00 0.00 S ATOM 0 H CYS A 4 -10.394 -4.073 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.492 -3.064 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.542 -0.611 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.881 -1.396 -1.926 1.00 0.00 H new ATOM 76 N ILE A 5 -7.207 -1.572 1.055 1.00 0.00 N ATOM 77 CA ILE A 5 -6.349 -1.138 2.183 1.00 0.00 C ATOM 78 C ILE A 5 -6.603 0.395 2.342 1.00 0.00 C ATOM 79 O ILE A 5 -6.078 1.186 1.548 1.00 0.00 O ATOM 80 CB ILE A 5 -4.835 -1.395 1.893 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.398 -2.823 1.516 1.00 0.00 C ATOM 82 CG2 ILE A 5 -3.954 -0.849 3.012 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.490 -3.957 2.528 1.00 0.00 C ATOM 0 H ILE A 5 -6.796 -1.367 0.144 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.592 -1.698 3.086 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.687 -0.839 0.967 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.986 -3.120 0.648 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.359 -2.765 1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.907 -1.044 2.779 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.110 0.226 3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.214 -1.338 3.951 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.136 -4.881 2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.874 -3.721 3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.526 -4.081 2.842 1.00 0.00 H new ATOM 95 N ALA A 6 -7.372 0.824 3.350 1.00 0.00 N ATOM 96 CA ALA A 6 -7.753 2.261 3.492 1.00 0.00 C ATOM 97 C ALA A 6 -6.839 3.021 4.491 1.00 0.00 C ATOM 98 O ALA A 6 -7.260 3.461 5.565 1.00 0.00 O ATOM 99 CB ALA A 6 -9.257 2.319 3.796 1.00 0.00 C ATOM 0 H ALA A 6 -7.746 0.216 4.079 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.584 2.803 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.566 3.358 3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.812 1.860 2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.462 1.780 4.721 1.00 0.00 H new ATOM 105 N LYS A 7 -5.558 3.148 4.092 1.00 0.00 N ATOM 106 CA LYS A 7 -4.466 3.659 4.953 1.00 0.00 C ATOM 107 C LYS A 7 -3.201 3.760 4.063 1.00 0.00 C ATOM 108 O LYS A 7 -2.701 2.753 3.555 1.00 0.00 O ATOM 109 CB LYS A 7 -4.191 2.829 6.250 1.00 0.00 C ATOM 110 CG LYS A 7 -4.256 1.283 6.163 1.00 0.00 C ATOM 111 CD LYS A 7 -3.939 0.541 7.481 1.00 0.00 C ATOM 112 CE LYS A 7 -4.974 0.681 8.619 1.00 0.00 C ATOM 113 NZ LYS A 7 -6.284 0.080 8.303 1.00 0.00 N ATOM 0 H LYS A 7 -5.246 2.897 3.154 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.771 4.630 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.200 3.100 6.613 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.907 3.149 7.007 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.254 0.994 5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.557 0.947 5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.822 -0.519 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.977 0.897 7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.577 0.213 9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.113 1.738 8.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.929 0.210 9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.684 0.542 7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.164 -0.936 8.116 1.00 0.00 H new ATOM 126 N ASP A 8 -2.651 4.981 3.928 1.00 0.00 N ATOM 127 CA ASP A 8 -1.349 5.251 3.311 1.00 0.00 C ATOM 128 C ASP A 8 -0.237 4.831 4.304 1.00 0.00 C ATOM 129 O ASP A 8 -0.232 5.290 5.454 1.00 0.00 O ATOM 130 CB ASP A 8 -1.324 6.783 3.090 1.00 0.00 C ATOM 131 CG ASP A 8 -2.315 7.419 2.094 1.00 0.00 C ATOM 132 OD1 ASP A 8 -3.097 6.778 1.392 1.00 0.00 O ATOM 133 OD2 ASP A 8 -2.225 8.786 2.090 1.00 0.00 O ATOM 0 H ASP A 8 -3.117 5.827 4.256 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.193 4.709 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.484 7.256 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.318 7.051 2.767 1.00 0.00 H new ATOM 139 N TYR A 9 0.748 4.027 3.846 1.00 0.00 N ATOM 140 CA TYR A 9 1.699 3.308 4.745 1.00 0.00 C ATOM 141 C TYR A 9 0.901 2.142 5.436 1.00 0.00 C ATOM 142 O TYR A 9 0.974 1.904 6.648 1.00 0.00 O ATOM 143 CB TYR A 9 2.514 4.142 5.780 1.00 0.00 C ATOM 144 CG TYR A 9 3.152 5.542 5.529 1.00 0.00 C ATOM 145 CD1 TYR A 9 2.666 6.510 4.632 1.00 0.00 C ATOM 146 CD2 TYR A 9 4.261 5.875 6.319 1.00 0.00 C ATOM 147 CE1 TYR A 9 3.279 7.747 4.506 1.00 0.00 C ATOM 148 CE2 TYR A 9 4.876 7.117 6.196 1.00 0.00 C ATOM 149 CZ TYR A 9 4.380 8.056 5.295 1.00 0.00 C ATOM 150 OH TYR A 9 4.976 9.284 5.184 1.00 0.00 O ATOM 0 H TYR A 9 0.912 3.854 2.854 1.00 0.00 H new ATOM 0 HA TYR A 9 2.501 2.953 4.098 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.856 4.268 6.640 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.334 3.497 6.097 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.798 6.285 4.030 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.643 5.159 7.032 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.902 8.469 3.796 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.739 7.353 6.800 1.00 0.00 H new ATOM 0 HH TYR A 9 5.565 9.432 5.953 1.00 0.00 H new ATOM 160 N GLY A 10 0.103 1.446 4.610 1.00 0.00 N ATOM 161 CA GLY A 10 -0.842 0.404 5.057 1.00 0.00 C ATOM 162 C GLY A 10 -0.137 -0.930 5.276 1.00 0.00 C ATOM 163 O GLY A 10 0.996 -0.900 5.745 1.00 0.00 O ATOM 0 H GLY A 10 0.094 1.591 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.322 0.720 5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.630 0.283 4.314 1.00 0.00 H new ATOM 167 N ARG A 11 -0.815 -2.063 5.044 1.00 0.00 N ATOM 168 CA ARG A 11 -0.261 -3.419 5.305 1.00 0.00 C ATOM 169 C ARG A 11 -0.820 -4.346 4.187 1.00 0.00 C ATOM 170 O ARG A 11 -1.747 -5.143 4.363 1.00 0.00 O ATOM 171 CB ARG A 11 -0.576 -3.953 6.737 1.00 0.00 C ATOM 172 CG ARG A 11 0.045 -3.197 7.936 1.00 0.00 C ATOM 173 CD ARG A 11 1.584 -3.249 7.994 1.00 0.00 C ATOM 174 NE ARG A 11 2.107 -2.391 9.103 1.00 0.00 N ATOM 175 CZ ARG A 11 3.294 -2.001 9.360 1.00 0.00 C ATOM 176 NH1 ARG A 11 4.348 -2.348 8.625 1.00 0.00 N ATOM 177 NH2 ARG A 11 3.485 -1.215 10.403 1.00 0.00 N ATOM 0 H ARG A 11 -1.764 -2.076 4.670 1.00 0.00 H new ATOM 0 HA ARG A 11 0.828 -3.388 5.277 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.659 -3.954 6.865 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.248 -4.991 6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.270 -2.154 7.895 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.355 -3.614 8.860 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.912 -4.278 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.999 -2.914 7.043 1.00 0.00 H new ATOM 0 HE ARG A 11 1.399 -2.065 9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.227 -2.953 7.813 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.277 -2.009 8.874 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.693 -0.934 10.981 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.424 -0.889 10.631 1.00 0.00 H new ATOM 190 N CYS A 12 -0.209 -4.167 3.016 1.00 0.00 N ATOM 191 CA CYS A 12 -0.677 -4.731 1.727 1.00 0.00 C ATOM 192 C CYS A 12 0.048 -6.042 1.324 1.00 0.00 C ATOM 193 O CYS A 12 0.860 -6.611 2.063 1.00 0.00 O ATOM 194 CB CYS A 12 -0.502 -3.590 0.711 1.00 0.00 C ATOM 195 SG CYS A 12 1.246 -3.342 0.362 1.00 0.00 S ATOM 0 H CYS A 12 0.644 -3.616 2.923 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.717 -5.053 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.035 -3.826 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.937 -2.671 1.105 1.00 0.00 H new ATOM 200 N LYS A 13 -0.295 -6.511 0.118 1.00 0.00 N ATOM 201 CA LYS A 13 0.464 -7.577 -0.585 1.00 0.00 C ATOM 202 C LYS A 13 0.274 -7.441 -2.127 1.00 0.00 C ATOM 203 O LYS A 13 -0.681 -6.833 -2.627 1.00 0.00 O ATOM 204 CB LYS A 13 0.196 -9.012 -0.045 1.00 0.00 C ATOM 205 CG LYS A 13 -1.186 -9.639 -0.331 1.00 0.00 C ATOM 206 CD LYS A 13 -1.213 -11.168 -0.154 1.00 0.00 C ATOM 207 CE LYS A 13 -1.133 -11.646 1.309 1.00 0.00 C ATOM 208 NZ LYS A 13 -1.175 -13.116 1.398 1.00 0.00 N ATOM 0 H LYS A 13 -1.102 -6.170 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 13 1.520 -7.423 -0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.957 -9.674 -0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.340 -8.996 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.924 -9.191 0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.484 -9.393 -1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.129 -11.556 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.380 -11.600 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.213 -11.279 1.763 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.961 -11.222 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.119 -13.405 2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.064 -13.463 0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.371 -13.519 0.875 1.00 0.00 H new ATOM 221 N TRP A 14 1.204 -8.064 -2.873 1.00 0.00 N ATOM 222 CA TRP A 14 1.073 -8.248 -4.343 1.00 0.00 C ATOM 223 C TRP A 14 0.481 -9.673 -4.527 1.00 0.00 C ATOM 224 O TRP A 14 1.133 -10.693 -4.276 1.00 0.00 O ATOM 225 CB TRP A 14 2.426 -8.010 -5.063 1.00 0.00 C ATOM 226 CG TRP A 14 2.791 -6.547 -5.406 1.00 0.00 C ATOM 227 CD1 TRP A 14 2.213 -5.334 -4.931 1.00 0.00 C ATOM 228 CD2 TRP A 14 3.756 -6.148 -6.322 1.00 0.00 C ATOM 229 NE1 TRP A 14 2.772 -4.210 -5.562 1.00 0.00 N ATOM 230 CE2 TRP A 14 3.736 -4.733 -6.402 1.00 0.00 C ATOM 231 CE3 TRP A 14 4.665 -6.896 -7.117 1.00 0.00 C ATOM 232 CZ2 TRP A 14 4.625 -4.055 -7.270 1.00 0.00 C ATOM 233 CZ3 TRP A 14 5.531 -6.206 -7.967 1.00 0.00 C ATOM 234 CH2 TRP A 14 5.512 -4.808 -8.042 1.00 0.00 C ATOM 0 H TRP A 14 2.063 -8.454 -2.485 1.00 0.00 H new ATOM 0 HA TRP A 14 0.411 -7.517 -4.807 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.219 -8.419 -4.437 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.422 -8.584 -5.989 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.440 -5.285 -4.178 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.523 -3.230 -5.430 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.686 -7.975 -7.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.617 -2.977 -7.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.228 -6.760 -8.578 1.00 0.00 H new ATOM 0 HH2 TRP A 14 6.195 -4.303 -8.709 1.00 0.00 H new ATOM 245 N GLY A 15 -0.796 -9.682 -4.926 1.00 0.00 N ATOM 246 CA GLY A 15 -1.670 -10.881 -4.896 1.00 0.00 C ATOM 247 C GLY A 15 -2.757 -10.824 -3.781 1.00 0.00 C ATOM 248 O GLY A 15 -3.059 -11.853 -3.173 1.00 0.00 O ATOM 0 H GLY A 15 -1.266 -8.851 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.158 -10.990 -5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.054 -11.768 -4.748 1.00 0.00 H new ATOM 252 N GLY A 16 -3.346 -9.635 -3.547 1.00 0.00 N ATOM 253 CA GLY A 16 -4.341 -9.389 -2.488 1.00 0.00 C ATOM 254 C GLY A 16 -5.448 -8.467 -3.011 1.00 0.00 C ATOM 255 O GLY A 16 -5.902 -8.525 -4.160 1.00 0.00 O ATOM 0 H GLY A 16 -3.139 -8.804 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.771 -10.334 -2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.858 -8.936 -1.622 1.00 0.00 H new ATOM 259 N THR A 17 -5.828 -7.577 -2.100 1.00 0.00 N ATOM 260 CA THR A 17 -6.708 -6.412 -2.398 1.00 0.00 C ATOM 261 C THR A 17 -6.063 -5.395 -3.446 1.00 0.00 C ATOM 262 O THR A 17 -4.844 -5.437 -3.656 1.00 0.00 O ATOM 263 CB THR A 17 -7.130 -5.767 -1.024 1.00 0.00 C ATOM 264 OG1 THR A 17 -8.542 -5.658 -0.909 1.00 0.00 O ATOM 265 CG2 THR A 17 -6.446 -4.476 -0.669 1.00 0.00 C ATOM 0 H THR A 17 -5.541 -7.629 -1.122 1.00 0.00 H new ATOM 0 HA THR A 17 -7.610 -6.741 -2.914 1.00 0.00 H new ATOM 0 HB THR A 17 -6.766 -6.474 -0.278 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.770 -5.256 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.812 -4.123 0.295 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.370 -4.639 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.659 -3.729 -1.434 1.00 0.00 H new ATOM 273 N PRO A 18 -6.806 -4.426 -4.058 1.00 0.00 N ATOM 274 CA PRO A 18 -6.215 -3.300 -4.863 1.00 0.00 C ATOM 275 C PRO A 18 -5.259 -2.228 -4.233 1.00 0.00 C ATOM 276 O PRO A 18 -4.410 -1.618 -4.887 1.00 0.00 O ATOM 277 CB PRO A 18 -7.511 -2.598 -5.363 1.00 0.00 C ATOM 278 CG PRO A 18 -8.476 -2.814 -4.187 1.00 0.00 C ATOM 279 CD PRO A 18 -8.267 -4.286 -3.896 1.00 0.00 C ATOM 0 HA PRO A 18 -5.510 -3.742 -5.567 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.348 -1.540 -5.566 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.886 -3.045 -6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.227 -2.187 -3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.508 -2.591 -4.456 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.594 -4.554 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.817 -4.921 -4.590 1.00 0.00 H new ATOM 287 N CYS A 19 -5.543 -2.009 -2.960 1.00 0.00 N ATOM 288 CA CYS A 19 -5.126 -0.856 -2.118 1.00 0.00 C ATOM 289 C CYS A 19 -6.053 0.333 -2.480 1.00 0.00 C ATOM 290 O CYS A 19 -6.425 0.569 -3.636 1.00 0.00 O ATOM 291 CB CYS A 19 -3.644 -0.490 -2.019 1.00 0.00 C ATOM 292 SG CYS A 19 -3.322 0.502 -0.552 1.00 0.00 S ATOM 0 H CYS A 19 -6.112 -2.670 -2.432 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.253 -1.181 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.043 -1.399 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.342 0.062 -2.909 1.00 0.00 H new ATOM 297 N CYS A 20 -6.442 1.056 -1.438 1.00 0.00 N ATOM 298 CA CYS A 20 -7.586 2.017 -1.527 1.00 0.00 C ATOM 299 C CYS A 20 -7.250 3.474 -1.947 1.00 0.00 C ATOM 300 O CYS A 20 -7.735 3.931 -2.986 1.00 0.00 O ATOM 301 CB CYS A 20 -8.466 1.992 -0.256 1.00 0.00 C ATOM 302 SG CYS A 20 -10.187 1.799 -0.723 1.00 0.00 S ATOM 0 H CYS A 20 -6.001 1.012 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.155 1.630 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.161 1.172 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.333 2.914 0.309 1.00 0.00 H new ATOM 307 N ARG A 21 -6.471 4.209 -1.126 1.00 0.00 N ATOM 308 CA ARG A 21 -6.280 5.671 -1.263 1.00 0.00 C ATOM 309 C ARG A 21 -5.034 5.940 -2.148 1.00 0.00 C ATOM 310 O ARG A 21 -4.870 5.410 -3.253 1.00 0.00 O ATOM 311 CB ARG A 21 -6.400 6.288 0.179 1.00 0.00 C ATOM 312 CG ARG A 21 -7.733 6.061 0.940 1.00 0.00 C ATOM 313 CD ARG A 21 -7.964 6.975 2.161 1.00 0.00 C ATOM 314 NE ARG A 21 -6.991 6.785 3.271 1.00 0.00 N ATOM 315 CZ ARG A 21 -5.988 7.633 3.580 1.00 0.00 C ATOM 316 NH1 ARG A 21 -5.716 8.748 2.904 1.00 0.00 N ATOM 317 NH2 ARG A 21 -5.227 7.344 4.618 1.00 0.00 N ATOM 0 H ARG A 21 -5.954 3.805 -0.345 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.044 6.210 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.591 5.884 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.234 7.363 0.101 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.558 6.201 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.769 5.024 1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.923 8.014 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.970 6.801 2.543 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.090 5.947 3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.283 9.006 2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.941 9.344 3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.405 6.499 5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.461 7.965 4.877 1.00 0.00 H new ATOM 330 N GLY A 22 -4.198 6.806 -1.605 1.00 0.00 N ATOM 331 CA GLY A 22 -2.826 7.100 -2.094 1.00 0.00 C ATOM 332 C GLY A 22 -1.902 5.878 -1.919 1.00 0.00 C ATOM 333 O GLY A 22 -1.348 5.650 -0.838 1.00 0.00 O ATOM 0 H GLY A 22 -4.446 7.353 -0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.864 7.384 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.417 7.951 -1.549 1.00 0.00 H new ATOM 337 N ARG A 23 -1.796 5.094 -3.003 1.00 0.00 N ATOM 338 CA ARG A 23 -1.228 3.727 -2.959 1.00 0.00 C ATOM 339 C ARG A 23 0.194 3.568 -3.573 1.00 0.00 C ATOM 340 O ARG A 23 0.742 4.424 -4.274 1.00 0.00 O ATOM 341 CB ARG A 23 -2.294 2.777 -3.592 1.00 0.00 C ATOM 342 CG ARG A 23 -2.432 2.807 -5.136 1.00 0.00 C ATOM 343 CD ARG A 23 -3.622 2.012 -5.704 1.00 0.00 C ATOM 344 NE ARG A 23 -4.900 2.761 -5.600 1.00 0.00 N ATOM 345 CZ ARG A 23 -6.055 2.382 -6.181 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.197 1.268 -6.899 1.00 0.00 N ATOM 347 NH2 ARG A 23 -7.111 3.159 -6.029 1.00 0.00 N ATOM 0 H ARG A 23 -2.099 5.383 -3.933 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.037 3.460 -1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.059 1.756 -3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.265 3.021 -3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.523 3.845 -5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.513 2.418 -5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.429 1.770 -6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.713 1.066 -5.170 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.904 3.621 -5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.402 0.644 -7.035 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.101 1.039 -7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.038 4.018 -5.484 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.000 2.900 -6.456 1.00 0.00 H new ATOM 360 N GLY A 24 0.723 2.379 -3.287 1.00 0.00 N ATOM 361 CA GLY A 24 1.947 1.831 -3.891 1.00 0.00 C ATOM 362 C GLY A 24 2.485 0.836 -2.883 1.00 0.00 C ATOM 363 O GLY A 24 3.040 1.172 -1.834 1.00 0.00 O ATOM 0 H GLY A 24 0.301 1.746 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.732 1.347 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.673 2.619 -4.091 1.00 0.00 H new ATOM 367 N CYS A 25 2.232 -0.403 -3.260 1.00 0.00 N ATOM 368 CA CYS A 25 2.432 -1.573 -2.373 1.00 0.00 C ATOM 369 C CYS A 25 3.876 -2.130 -2.478 1.00 0.00 C ATOM 370 O CYS A 25 4.138 -3.175 -3.081 1.00 0.00 O ATOM 371 CB CYS A 25 1.311 -2.623 -2.535 1.00 0.00 C ATOM 372 SG CYS A 25 1.641 -4.018 -1.464 1.00 0.00 S ATOM 0 H CYS A 25 1.881 -0.645 -4.187 1.00 0.00 H new ATOM 0 HA CYS A 25 2.338 -1.239 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.346 -2.181 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.254 -2.953 -3.572 1.00 0.00 H new ATOM 377 N ILE A 26 4.804 -1.417 -1.816 1.00 0.00 N ATOM 378 CA ILE A 26 6.185 -1.906 -1.571 1.00 0.00 C ATOM 379 C ILE A 26 6.112 -2.823 -0.327 1.00 0.00 C ATOM 380 O ILE A 26 5.368 -2.562 0.622 1.00 0.00 O ATOM 381 CB ILE A 26 7.202 -0.751 -1.300 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.263 0.354 -2.395 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.606 -1.269 -0.906 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.471 -0.098 -3.850 1.00 0.00 C ATOM 0 H ILE A 26 4.625 -0.488 -1.434 1.00 0.00 H new ATOM 0 HA ILE A 26 6.542 -2.426 -2.460 1.00 0.00 H new ATOM 0 HB ILE A 26 6.788 -0.242 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.335 0.924 -2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.071 1.039 -2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.270 -0.423 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.532 -1.867 0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.007 -1.883 -1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.493 0.775 -4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.415 -0.637 -3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.652 -0.753 -4.148 1.00 0.00 H new ATOM 396 N CYS A 27 6.946 -3.867 -0.364 1.00 0.00 N ATOM 397 CA CYS A 27 6.967 -4.903 0.689 1.00 0.00 C ATOM 398 C CYS A 27 8.232 -4.926 1.599 1.00 0.00 C ATOM 399 O CYS A 27 9.107 -4.057 1.535 1.00 0.00 O ATOM 400 CB CYS A 27 6.576 -6.262 0.072 1.00 0.00 C ATOM 401 SG CYS A 27 5.866 -7.266 1.357 1.00 0.00 S ATOM 0 H CYS A 27 7.621 -4.023 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 27 6.210 -4.633 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.862 -6.121 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.451 -6.752 -0.355 1.00 0.00 H new ATOM 406 N SER A 28 8.271 -5.928 2.499 1.00 0.00 N ATOM 407 CA SER A 28 9.218 -6.048 3.606 1.00 0.00 C ATOM 408 C SER A 28 10.318 -7.079 3.228 1.00 0.00 C ATOM 409 O SER A 28 10.787 -7.154 2.086 1.00 0.00 O ATOM 410 CB SER A 28 8.230 -6.417 4.751 1.00 0.00 C ATOM 411 OG SER A 28 7.410 -5.316 5.137 1.00 0.00 O ATOM 0 H SER A 28 7.611 -6.705 2.466 1.00 0.00 H new ATOM 0 HA SER A 28 9.824 -5.186 3.885 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.596 -7.243 4.428 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.794 -6.767 5.615 1.00 0.00 H new ATOM 0 HG SER A 28 6.570 -5.650 5.515 1.00 0.00 H new ATOM 417 N ILE A 29 10.730 -7.862 4.226 1.00 0.00 N ATOM 418 CA ILE A 29 11.857 -8.843 4.130 1.00 0.00 C ATOM 419 C ILE A 29 11.614 -10.160 3.304 1.00 0.00 C ATOM 420 O ILE A 29 12.540 -10.945 3.080 1.00 0.00 O ATOM 421 CB ILE A 29 12.333 -9.064 5.618 1.00 0.00 C ATOM 422 CG1 ILE A 29 12.692 -7.752 6.397 1.00 0.00 C ATOM 423 CG2 ILE A 29 13.449 -10.120 5.811 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.032 -7.069 6.072 1.00 0.00 C ATOM 0 H ILE A 29 10.294 -7.846 5.148 1.00 0.00 H new ATOM 0 HA ILE A 29 12.644 -8.425 3.503 1.00 0.00 H new ATOM 0 HB ILE A 29 11.429 -9.476 6.066 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.896 -7.029 6.220 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.683 -7.982 7.462 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.701 -10.193 6.869 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.099 -11.088 5.453 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.333 -9.823 5.247 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.144 -6.176 6.687 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.851 -7.757 6.280 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.052 -6.789 5.019 1.00 0.00 H new ATOM 436 N MET A 30 10.381 -10.361 2.849 1.00 0.00 N ATOM 437 CA MET A 30 9.935 -11.553 2.071 1.00 0.00 C ATOM 438 C MET A 30 8.925 -11.274 0.916 1.00 0.00 C ATOM 439 O MET A 30 8.855 -12.109 0.008 1.00 0.00 O ATOM 440 CB MET A 30 9.282 -12.638 2.985 1.00 0.00 C ATOM 441 CG MET A 30 10.126 -13.227 4.125 1.00 0.00 C ATOM 442 SD MET A 30 11.660 -13.930 3.483 1.00 0.00 S ATOM 443 CE MET A 30 12.460 -14.439 5.016 1.00 0.00 C ATOM 0 H MET A 30 9.629 -9.690 3.006 1.00 0.00 H new ATOM 0 HA MET A 30 10.868 -11.898 1.625 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.383 -12.206 3.425 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.961 -13.462 2.348 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.353 -12.450 4.855 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.557 -13.997 4.646 1.00 0.00 H new ATOM 0 HE1 MET A 30 13.424 -14.894 4.790 1.00 0.00 H new ATOM 0 HE2 MET A 30 12.611 -13.568 5.654 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.829 -15.163 5.533 1.00 0.00 H new ATOM 453 N GLY A 31 8.124 -10.185 0.937 1.00 0.00 N ATOM 454 CA GLY A 31 6.957 -10.051 0.025 1.00 0.00 C ATOM 455 C GLY A 31 5.671 -10.612 0.685 1.00 0.00 C ATOM 456 O GLY A 31 5.058 -11.540 0.152 1.00 0.00 O ATOM 0 H GLY A 31 8.258 -9.393 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.810 -9.002 -0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.155 -10.583 -0.906 1.00 0.00 H new ATOM 460 N THR A 32 5.305 -10.056 1.857 1.00 0.00 N ATOM 461 CA THR A 32 4.262 -10.608 2.762 1.00 0.00 C ATOM 462 C THR A 32 3.525 -9.481 3.555 1.00 0.00 C ATOM 463 O THR A 32 2.378 -9.099 3.312 1.00 0.00 O ATOM 464 CB THR A 32 4.835 -11.760 3.676 1.00 0.00 C ATOM 465 OG1 THR A 32 6.076 -11.384 4.274 1.00 0.00 O ATOM 466 CG2 THR A 32 5.050 -13.124 3.003 1.00 0.00 C ATOM 0 H THR A 32 5.728 -9.198 2.212 1.00 0.00 H new ATOM 0 HA THR A 32 3.496 -11.076 2.144 1.00 0.00 H new ATOM 0 HB THR A 32 4.041 -11.889 4.412 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.404 -12.117 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.446 -13.831 3.732 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.100 -13.494 2.618 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.757 -13.016 2.181 1.00 0.00 H new ATOM 474 N ASN A 33 4.293 -9.014 4.519 1.00 0.00 N ATOM 475 CA ASN A 33 4.002 -8.028 5.585 1.00 0.00 C ATOM 476 C ASN A 33 4.260 -6.537 5.203 1.00 0.00 C ATOM 477 O ASN A 33 4.716 -5.702 5.990 1.00 0.00 O ATOM 478 CB ASN A 33 5.073 -8.497 6.611 1.00 0.00 C ATOM 479 CG ASN A 33 4.696 -9.682 7.528 1.00 0.00 C ATOM 480 OD1 ASN A 33 3.721 -9.627 8.277 1.00 0.00 O ATOM 481 ND2 ASN A 33 5.461 -10.762 7.493 1.00 0.00 N ATOM 0 H ASN A 33 5.254 -9.345 4.598 1.00 0.00 H new ATOM 0 HA ASN A 33 2.955 -8.016 5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.974 -8.768 6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.330 -7.648 7.244 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.245 -11.560 8.091 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.267 -10.796 6.868 1.00 0.00 H new ATOM 488 N CYS A 34 3.865 -6.258 3.971 1.00 0.00 N ATOM 489 CA CYS A 34 4.210 -5.037 3.209 1.00 0.00 C ATOM 490 C CYS A 34 3.666 -3.694 3.804 1.00 0.00 C ATOM 491 O CYS A 34 3.204 -3.643 4.946 1.00 0.00 O ATOM 492 CB CYS A 34 3.724 -5.292 1.762 1.00 0.00 C ATOM 493 SG CYS A 34 3.927 -6.976 1.188 1.00 0.00 S ATOM 0 H CYS A 34 3.270 -6.894 3.440 1.00 0.00 H new ATOM 0 HA CYS A 34 5.287 -4.878 3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.669 -5.025 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.265 -4.626 1.089 1.00 0.00 H new ATOM 498 N GLU A 35 3.728 -2.601 3.025 1.00 0.00 N ATOM 499 CA GLU A 35 3.061 -1.315 3.356 1.00 0.00 C ATOM 500 C GLU A 35 2.372 -0.712 2.104 1.00 0.00 C ATOM 501 O GLU A 35 2.842 -0.916 0.980 1.00 0.00 O ATOM 502 CB GLU A 35 4.061 -0.310 3.990 1.00 0.00 C ATOM 503 CG GLU A 35 4.480 -0.623 5.441 1.00 0.00 C ATOM 504 CD GLU A 35 5.455 0.412 5.999 1.00 0.00 C ATOM 505 OE1 GLU A 35 6.659 0.403 5.753 1.00 0.00 O ATOM 506 OE2 GLU A 35 4.832 1.343 6.791 1.00 0.00 O ATOM 0 H GLU A 35 4.242 -2.577 2.144 1.00 0.00 H new ATOM 0 HA GLU A 35 2.288 -1.518 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.957 -0.275 3.370 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.616 0.685 3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.593 -0.661 6.073 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.941 -1.610 5.479 1.00 0.00 H new ATOM 514 N CYS A 36 1.267 0.056 2.297 1.00 0.00 N ATOM 515 CA CYS A 36 0.678 0.880 1.163 1.00 0.00 C ATOM 516 C CYS A 36 1.341 2.297 1.048 1.00 0.00 C ATOM 517 O CYS A 36 0.704 3.352 0.961 1.00 0.00 O ATOM 518 CB CYS A 36 -0.865 1.044 1.203 1.00 0.00 C ATOM 519 SG CYS A 36 -1.819 -0.310 0.521 1.00 0.00 S ATOM 0 H CYS A 36 0.769 0.134 3.184 1.00 0.00 H new ATOM 0 HA CYS A 36 0.911 0.288 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.168 1.189 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.127 1.954 0.664 1.00 0.00 H new ATOM 524 N LYS A 37 2.667 2.253 0.984 1.00 0.00 N ATOM 525 CA LYS A 37 3.575 3.356 0.657 1.00 0.00 C ATOM 526 C LYS A 37 4.223 4.065 1.883 1.00 0.00 C ATOM 527 O LYS A 37 3.631 5.050 2.324 1.00 0.00 O ATOM 528 CB LYS A 37 3.143 4.343 -0.473 1.00 0.00 C ATOM 529 CG LYS A 37 4.236 5.284 -1.038 1.00 0.00 C ATOM 530 CD LYS A 37 5.080 4.726 -2.212 1.00 0.00 C ATOM 531 CE LYS A 37 6.240 3.768 -1.866 1.00 0.00 C ATOM 532 NZ LYS A 37 7.363 4.437 -1.184 1.00 0.00 N ATOM 0 H LYS A 37 3.175 1.388 1.171 1.00 0.00 H new ATOM 0 HA LYS A 37 4.378 2.796 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.740 3.757 -1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.329 4.959 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.757 6.206 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.913 5.550 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.406 4.206 -2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.495 5.572 -2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.863 2.966 -1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.605 3.304 -2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.086 3.733 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.778 5.150 -1.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.018 4.901 -0.320 1.00 0.00 H new ATOM 545 N PRO A 38 5.444 3.706 2.385 1.00 0.00 N ATOM 546 CA PRO A 38 6.175 4.507 3.400 1.00 0.00 C ATOM 547 C PRO A 38 6.955 5.717 2.802 1.00 0.00 C ATOM 548 O PRO A 38 7.120 5.845 1.583 1.00 0.00 O ATOM 549 CB PRO A 38 7.084 3.441 4.044 1.00 0.00 C ATOM 550 CG PRO A 38 7.383 2.438 2.932 1.00 0.00 C ATOM 551 CD PRO A 38 6.125 2.439 2.064 1.00 0.00 C ATOM 0 HA PRO A 38 5.519 5.006 4.113 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.001 3.887 4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.588 2.958 4.886 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.261 2.733 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.585 1.446 3.336 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.376 2.383 1.005 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.490 1.582 2.287 1.00 0.00 H new ATOM 559 N ARG A 39 7.470 6.590 3.687 1.00 0.00 N ATOM 560 CA ARG A 39 8.392 7.690 3.290 1.00 0.00 C ATOM 561 C ARG A 39 9.801 7.160 2.882 1.00 0.00 C ATOM 562 O ARG A 39 10.290 6.166 3.428 1.00 0.00 O ATOM 563 CB ARG A 39 8.455 8.783 4.393 1.00 0.00 C ATOM 564 CG ARG A 39 9.036 8.383 5.770 1.00 0.00 C ATOM 565 CD ARG A 39 8.957 9.531 6.791 1.00 0.00 C ATOM 566 NE ARG A 39 9.552 9.136 8.090 1.00 0.00 N ATOM 567 CZ ARG A 39 9.769 9.978 9.118 1.00 0.00 C ATOM 568 NH1 ARG A 39 9.466 11.275 9.094 1.00 0.00 N ATOM 569 NH2 ARG A 39 10.315 9.491 10.217 1.00 0.00 N ATOM 0 H ARG A 39 7.267 6.561 4.686 1.00 0.00 H new ATOM 0 HA ARG A 39 7.985 8.160 2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.046 9.614 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.444 9.158 4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.493 7.520 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.075 8.078 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.478 10.405 6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.916 9.820 6.938 1.00 0.00 H new ATOM 0 HE ARG A 39 9.815 8.158 8.214 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.043 11.685 8.261 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.657 11.858 9.909 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.560 8.502 10.270 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.492 10.104 11.013 1.00 0.00 H new ATOM 582 N LEU A 40 10.434 7.834 1.906 1.00 0.00 N ATOM 583 CA LEU A 40 11.758 7.419 1.338 1.00 0.00 C ATOM 584 C LEU A 40 13.036 7.384 2.216 1.00 0.00 C ATOM 585 O LEU A 40 13.928 6.550 2.038 1.00 0.00 O ATOM 586 CB LEU A 40 12.033 7.952 -0.082 1.00 0.00 C ATOM 587 CG LEU A 40 12.358 9.457 -0.188 1.00 0.00 C ATOM 588 CD1 LEU A 40 12.935 9.757 -1.578 1.00 0.00 C ATOM 589 CD2 LEU A 40 11.108 10.298 0.095 1.00 0.00 C ATOM 0 H LEU A 40 10.056 8.680 1.480 1.00 0.00 H new ATOM 0 HA LEU A 40 11.546 6.351 1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 40 12.866 7.390 -0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 40 11.161 7.744 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 40 13.104 9.722 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 40 13.165 10.820 -1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 40 13.846 9.177 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 40 12.205 9.488 -2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 40 11.356 11.356 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 40 10.332 10.052 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 40 10.746 10.084 1.101 1.00 0.00 H new ATOM 601 N ILE A 41 13.052 8.316 3.150 1.00 0.00 N ATOM 602 CA ILE A 41 14.043 8.352 4.285 1.00 0.00 C ATOM 603 C ILE A 41 13.786 7.428 5.529 1.00 0.00 C ATOM 604 O ILE A 41 14.511 7.479 6.526 1.00 0.00 O ATOM 605 CB ILE A 41 14.461 9.823 4.656 1.00 0.00 C ATOM 606 CG1 ILE A 41 13.317 10.789 5.092 1.00 0.00 C ATOM 607 CG2 ILE A 41 15.284 10.477 3.519 1.00 0.00 C ATOM 608 CD1 ILE A 41 12.626 10.450 6.420 1.00 0.00 C ATOM 0 H ILE A 41 12.386 9.088 3.171 1.00 0.00 H new ATOM 0 HA ILE A 41 14.910 7.849 3.856 1.00 0.00 H new ATOM 0 HB ILE A 41 15.067 9.684 5.551 1.00 0.00 H new ATOM 0 HG12 ILE A 41 13.726 11.797 5.164 1.00 0.00 H new ATOM 0 HG13 ILE A 41 12.562 10.806 4.306 1.00 0.00 H new ATOM 0 HG21 ILE A 41 15.558 11.492 3.806 1.00 0.00 H new ATOM 0 HG22 ILE A 41 16.188 9.894 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 41 14.687 10.506 2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.849 11.186 6.624 1.00 0.00 H new ATOM 0 HD12 ILE A 41 12.178 9.458 6.354 1.00 0.00 H new ATOM 0 HD13 ILE A 41 13.360 10.464 7.226 1.00 0.00 H new ATOM 620 N MET A 42 12.772 6.573 5.409 1.00 0.00 N ATOM 621 CA MET A 42 12.486 5.424 6.310 1.00 0.00 C ATOM 622 C MET A 42 11.846 4.276 5.458 1.00 0.00 C ATOM 623 O MET A 42 10.856 3.667 5.876 1.00 0.00 O ATOM 624 CB MET A 42 11.608 5.817 7.539 1.00 0.00 C ATOM 625 CG MET A 42 12.255 6.725 8.596 1.00 0.00 C ATOM 626 SD MET A 42 13.764 5.966 9.231 1.00 0.00 S ATOM 627 CE MET A 42 14.412 7.312 10.239 1.00 0.00 C ATOM 0 H MET A 42 12.090 6.653 4.654 1.00 0.00 H new ATOM 0 HA MET A 42 13.422 5.074 6.745 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.711 6.313 7.169 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.285 4.900 8.032 1.00 0.00 H new ATOM 0 HG2 MET A 42 12.484 7.697 8.160 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.555 6.900 9.413 1.00 0.00 H new ATOM 0 HE1 MET A 42 15.348 7.001 10.703 1.00 0.00 H new ATOM 0 HE2 MET A 42 14.591 8.184 9.610 1.00 0.00 H new ATOM 0 HE3 MET A 42 13.689 7.566 11.014 1.00 0.00 H new ATOM 637 N GLU A 43 12.464 3.887 4.311 1.00 0.00 N ATOM 638 CA GLU A 43 11.922 2.971 3.331 1.00 0.00 C ATOM 639 C GLU A 43 11.924 1.533 3.874 1.00 0.00 C ATOM 640 O GLU A 43 12.846 0.962 4.466 1.00 0.00 O ATOM 641 CB GLU A 43 12.672 3.073 1.991 1.00 0.00 C ATOM 642 CG GLU A 43 11.743 3.335 0.801 1.00 0.00 C ATOM 643 CD GLU A 43 10.938 2.130 0.296 1.00 0.00 C ATOM 644 OE1 GLU A 43 11.439 1.033 0.052 1.00 0.00 O ATOM 645 OE2 GLU A 43 9.608 2.422 0.142 1.00 0.00 O ATOM 0 H GLU A 43 13.390 4.230 4.055 1.00 0.00 H new ATOM 0 HA GLU A 43 10.887 3.254 3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 43 13.408 3.875 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 43 13.222 2.148 1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.043 4.123 1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.343 3.718 -0.025 1.00 0.00 H new ATOM 653 N GLY A 44 10.732 1.083 3.633 1.00 0.00 N ATOM 654 CA GLY A 44 10.163 -0.161 4.208 1.00 0.00 C ATOM 655 C GLY A 44 10.119 -0.262 5.762 1.00 0.00 C ATOM 656 O GLY A 44 10.378 -1.340 6.302 1.00 0.00 O ATOM 0 H GLY A 44 10.082 1.567 3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.146 -0.275 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.740 -1.005 3.829 1.00 0.00 H new ATOM 660 N LEU A 45 9.805 0.852 6.465 1.00 0.00 N ATOM 661 CA LEU A 45 9.819 0.965 7.944 1.00 0.00 C ATOM 662 C LEU A 45 11.249 0.861 8.558 1.00 0.00 C ATOM 663 O LEU A 45 11.692 -0.229 8.935 1.00 0.00 O ATOM 664 CB LEU A 45 8.746 0.066 8.638 1.00 0.00 C ATOM 665 CG LEU A 45 8.160 0.623 9.964 1.00 0.00 C ATOM 666 CD1 LEU A 45 7.266 1.860 9.722 1.00 0.00 C ATOM 667 CD2 LEU A 45 7.360 -0.465 10.705 1.00 0.00 C ATOM 0 H LEU A 45 9.527 1.720 6.007 1.00 0.00 H new ATOM 0 HA LEU A 45 9.506 1.984 8.170 1.00 0.00 H new ATOM 0 HB2 LEU A 45 7.926 -0.095 7.939 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.190 -0.909 8.839 1.00 0.00 H new ATOM 0 HG LEU A 45 9.002 0.932 10.583 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.876 2.219 10.674 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.854 2.647 9.251 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.436 1.587 9.070 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.958 -0.054 11.631 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.540 -0.807 10.074 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.015 -1.305 10.935 1.00 0.00 H new ATOM 679 N GLY A 46 11.954 2.005 8.661 1.00 0.00 N ATOM 680 CA GLY A 46 13.223 2.099 9.413 1.00 0.00 C ATOM 681 C GLY A 46 14.481 1.807 8.574 1.00 0.00 C ATOM 682 O GLY A 46 14.766 0.643 8.280 1.00 0.00 O ATOM 0 H GLY A 46 11.664 2.883 8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.307 3.100 9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.188 1.401 10.249 1.00 0.00 H new ATOM 686 N LEU A 47 15.240 2.867 8.245 1.00 0.00 N ATOM 687 CA LEU A 47 16.597 2.748 7.643 1.00 0.00 C ATOM 688 C LEU A 47 17.692 2.902 8.742 1.00 0.00 C ATOM 689 O LEU A 47 18.436 1.945 8.977 1.00 0.00 O ATOM 690 CB LEU A 47 16.811 3.729 6.451 1.00 0.00 C ATOM 691 CG LEU A 47 15.934 3.520 5.185 1.00 0.00 C ATOM 692 CD1 LEU A 47 16.146 4.671 4.182 1.00 0.00 C ATOM 693 CD2 LEU A 47 16.159 2.167 4.481 1.00 0.00 C ATOM 0 H LEU A 47 14.939 3.831 8.385 1.00 0.00 H new ATOM 0 HA LEU A 47 16.685 1.749 7.217 1.00 0.00 H new ATOM 0 HB2 LEU A 47 16.641 4.742 6.815 1.00 0.00 H new ATOM 0 HB3 LEU A 47 17.857 3.669 6.150 1.00 0.00 H new ATOM 0 HG LEU A 47 14.904 3.516 5.541 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.523 4.506 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.871 5.616 4.650 1.00 0.00 H new ATOM 0 HD13 LEU A 47 17.194 4.705 3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 47 15.510 2.099 3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.200 2.089 4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 47 15.926 1.355 5.170 1.00 0.00 H new ATOM 705 N ALA A 48 17.794 4.079 9.401 1.00 0.00 N ATOM 706 CA ALA A 48 18.775 4.323 10.487 1.00 0.00 C ATOM 707 C ALA A 48 18.109 5.184 11.578 1.00 0.00 C ATOM 708 O ALA A 48 17.806 4.741 12.685 1.00 0.00 O ATOM 709 CB ALA A 48 20.070 4.954 9.935 1.00 0.00 C ATOM 710 OXT ALA A 48 17.889 6.483 11.184 1.00 0.00 O ATOM 0 H ALA A 48 17.202 4.884 9.197 1.00 0.00 H new ATOM 0 HA ALA A 48 19.074 3.376 10.937 1.00 0.00 H new ATOM 0 HB1 ALA A 48 20.770 5.122 10.753 1.00 0.00 H new ATOM 0 HB2 ALA A 48 20.520 4.282 9.204 1.00 0.00 H new ATOM 0 HB3 ALA A 48 19.836 5.905 9.457 1.00 0.00 H new TER 717 ALA A 48