USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot 31:sc= -0.255 USER MOD Set 1.2: A 34 CYS SG : rot -91:sc= -0.266! USER MOD Set 1.3: A 38 TYR OH : rot 135:sc= 0.497 USER MOD Set 1.4: A 43 CYS SG : rot -51:sc= -2.84! USER MOD Set 2.1: A 8 CYS SG : rot 130:sc= -2.05! USER MOD Set 2.2: A 15 TYR OH : rot 88:sc= -1.79! USER MOD Set 2.3: A 21 CYS SG : rot 9:sc= -1.62! USER MOD Single : A 6 SER OG : rot 180:sc= -0.108 USER MOD Single : A 10 LYS NZ :NH3+ -129:sc=-0.00761 (180deg=-0.305) USER MOD Single : A 11 GLN : amide:sc= -0.355 K(o=-0.36,f=-2.2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HE2:sc= -0.161 X(o=-0.16,f=-0.44) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 29 THR OG1 : rot 83:sc= 0.157 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 19:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.249 12.762 -4.166 1.00 0.00 N ATOM 74 CA PHE A 5 -0.984 12.088 -3.057 1.00 0.00 C ATOM 75 C PHE A 5 -0.047 11.851 -1.871 1.00 0.00 C ATOM 76 O PHE A 5 0.928 12.553 -1.690 1.00 0.00 O ATOM 77 CB PHE A 5 -1.457 10.758 -3.645 1.00 0.00 C ATOM 78 CG PHE A 5 -2.224 11.016 -4.921 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.361 11.833 -4.901 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.797 10.439 -6.122 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.072 12.072 -6.084 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.508 10.678 -7.305 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.645 11.495 -7.286 1.00 0.00 C ATOM 0 HA PHE A 5 -1.816 12.687 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.602 10.112 -3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.089 10.235 -2.927 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.690 12.279 -3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.920 9.810 -6.137 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.950 12.701 -6.069 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.179 10.232 -8.232 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.192 11.680 -8.198 1.00 0.00 H new ATOM 93 N SER A 6 -0.332 10.869 -1.061 1.00 0.00 N ATOM 94 CA SER A 6 0.546 10.592 0.112 1.00 0.00 C ATOM 95 C SER A 6 0.616 9.087 0.379 1.00 0.00 C ATOM 96 O SER A 6 -0.382 8.395 0.352 1.00 0.00 O ATOM 97 CB SER A 6 -0.119 11.315 1.282 1.00 0.00 C ATOM 98 OG SER A 6 -0.250 12.696 0.968 1.00 0.00 O ATOM 0 H SER A 6 -1.134 10.247 -1.160 1.00 0.00 H new ATOM 0 HA SER A 6 1.569 10.931 -0.049 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.099 10.881 1.483 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.476 11.191 2.187 1.00 0.00 H new ATOM 0 HG SER A 6 -0.678 13.162 1.716 1.00 0.00 H new ATOM 104 N ARG A 7 1.789 8.576 0.638 1.00 0.00 N ATOM 105 CA ARG A 7 1.923 7.116 0.907 1.00 0.00 C ATOM 106 C ARG A 7 1.605 6.819 2.375 1.00 0.00 C ATOM 107 O ARG A 7 2.236 7.336 3.275 1.00 0.00 O ATOM 108 CB ARG A 7 3.383 6.788 0.597 1.00 0.00 C ATOM 109 CG ARG A 7 3.670 7.080 -0.877 1.00 0.00 C ATOM 110 CD ARG A 7 4.443 8.396 -0.997 1.00 0.00 C ATOM 111 NE ARG A 7 5.558 8.100 -1.938 1.00 0.00 N ATOM 112 CZ ARG A 7 6.775 8.474 -1.645 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.479 7.786 -0.788 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.285 9.534 -2.210 1.00 0.00 N ATOM 0 H ARG A 7 2.660 9.106 0.675 1.00 0.00 H new ATOM 0 HA ARG A 7 1.236 6.520 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.042 7.381 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.586 5.740 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.248 6.266 -1.314 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.736 7.143 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.806 9.195 -1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.820 8.723 -0.028 1.00 0.00 H new ATOM 0 HE ARG A 7 5.372 7.606 -2.811 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.079 6.957 -0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.429 8.077 -0.558 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.734 10.070 -2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.235 9.826 -1.982 1.00 0.00 H new ATOM 128 N CYS A 8 0.629 5.989 2.624 1.00 0.00 N ATOM 129 CA CYS A 8 0.270 5.659 4.033 1.00 0.00 C ATOM 130 C CYS A 8 1.530 5.324 4.836 1.00 0.00 C ATOM 131 O CYS A 8 2.389 4.602 4.370 1.00 0.00 O ATOM 132 CB CYS A 8 -0.643 4.437 3.934 1.00 0.00 C ATOM 133 SG CYS A 8 -2.216 4.792 4.756 1.00 0.00 S ATOM 0 H CYS A 8 0.064 5.525 1.913 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.217 6.492 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.816 4.183 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.165 3.574 4.397 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.199 4.483 3.964 1.00 0.00 H new ATOM 138 N PRO A 9 1.594 5.862 6.024 1.00 0.00 N ATOM 139 CA PRO A 9 2.758 5.617 6.909 1.00 0.00 C ATOM 140 C PRO A 9 2.705 4.197 7.480 1.00 0.00 C ATOM 141 O PRO A 9 1.746 3.476 7.288 1.00 0.00 O ATOM 142 CB PRO A 9 2.592 6.656 8.013 1.00 0.00 C ATOM 143 CG PRO A 9 1.129 6.966 8.041 1.00 0.00 C ATOM 144 CD PRO A 9 0.598 6.739 6.648 1.00 0.00 C ATOM 0 HA PRO A 9 3.715 5.700 6.394 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.931 6.268 8.974 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.180 7.550 7.805 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.614 6.327 8.758 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.960 7.996 8.354 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.387 6.273 6.668 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.496 7.677 6.103 1.00 0.00 H new ATOM 152 N LYS A 10 3.729 3.790 8.177 1.00 0.00 N ATOM 153 CA LYS A 10 3.738 2.416 8.758 1.00 0.00 C ATOM 154 C LYS A 10 2.637 2.276 9.813 1.00 0.00 C ATOM 155 O LYS A 10 2.082 1.213 10.007 1.00 0.00 O ATOM 156 CB LYS A 10 5.118 2.266 9.397 1.00 0.00 C ATOM 157 CG LYS A 10 6.100 1.710 8.365 1.00 0.00 C ATOM 158 CD LYS A 10 7.493 1.607 8.989 1.00 0.00 C ATOM 159 CE LYS A 10 7.509 0.472 10.017 1.00 0.00 C ATOM 160 NZ LYS A 10 7.629 -0.775 9.210 1.00 0.00 N ATOM 0 H LYS A 10 4.560 4.348 8.370 1.00 0.00 H new ATOM 0 HA LYS A 10 3.551 1.649 8.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.467 3.231 9.764 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.062 1.599 10.257 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.769 0.729 8.024 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.129 2.358 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.237 1.421 8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.759 2.549 9.468 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.345 0.577 10.708 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.598 0.469 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.891 -1.448 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.515 -0.548 8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.565 -1.200 9.365 1.00 0.00 H new ATOM 174 N GLN A 11 2.318 3.341 10.497 1.00 0.00 N ATOM 175 CA GLN A 11 1.255 3.264 11.540 1.00 0.00 C ATOM 176 C GLN A 11 -0.106 2.998 10.890 1.00 0.00 C ATOM 177 O GLN A 11 -1.086 2.744 11.563 1.00 0.00 O ATOM 178 CB GLN A 11 1.266 4.635 12.218 1.00 0.00 C ATOM 179 CG GLN A 11 2.336 4.655 13.310 1.00 0.00 C ATOM 180 CD GLN A 11 3.360 5.748 13.002 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.065 6.691 12.295 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.560 5.662 13.507 1.00 0.00 N ATOM 0 H GLN A 11 2.746 4.259 10.379 1.00 0.00 H new ATOM 0 HA GLN A 11 1.431 2.456 12.250 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.467 5.414 11.483 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.288 4.847 12.649 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.876 4.836 14.281 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.830 3.685 13.368 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.808 4.870 14.101 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.250 6.386 13.308 1.00 0.00 H new ATOM 191 N TYR A 12 -0.174 3.053 9.589 1.00 0.00 N ATOM 192 CA TYR A 12 -1.474 2.804 8.900 1.00 0.00 C ATOM 193 C TYR A 12 -1.361 1.592 7.971 1.00 0.00 C ATOM 194 O TYR A 12 -2.315 1.200 7.330 1.00 0.00 O ATOM 195 CB TYR A 12 -1.744 4.075 8.093 1.00 0.00 C ATOM 196 CG TYR A 12 -2.872 4.849 8.733 1.00 0.00 C ATOM 197 CD1 TYR A 12 -4.096 4.220 8.986 1.00 0.00 C ATOM 198 CD2 TYR A 12 -2.692 6.195 9.072 1.00 0.00 C ATOM 199 CE1 TYR A 12 -5.143 4.937 9.578 1.00 0.00 C ATOM 200 CE2 TYR A 12 -3.738 6.912 9.665 1.00 0.00 C ATOM 201 CZ TYR A 12 -4.963 6.283 9.918 1.00 0.00 C ATOM 202 OH TYR A 12 -5.995 6.991 10.502 1.00 0.00 O ATOM 0 H TYR A 12 0.612 3.259 8.973 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.278 2.588 9.604 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.845 4.690 8.051 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.002 3.818 7.066 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.233 3.181 8.725 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.747 6.680 8.876 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.088 4.452 9.772 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.600 7.951 9.927 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.704 7.911 10.675 1.00 0.00 H new ATOM 212 N LYS A 13 -0.204 0.995 7.894 1.00 0.00 N ATOM 213 CA LYS A 13 -0.037 -0.193 7.006 1.00 0.00 C ATOM 214 C LYS A 13 -0.348 -1.478 7.776 1.00 0.00 C ATOM 215 O LYS A 13 0.304 -2.489 7.604 1.00 0.00 O ATOM 216 CB LYS A 13 1.432 -0.167 6.580 1.00 0.00 C ATOM 217 CG LYS A 13 1.539 0.323 5.134 1.00 0.00 C ATOM 218 CD LYS A 13 2.924 0.930 4.902 1.00 0.00 C ATOM 219 CE LYS A 13 3.986 -0.169 4.992 1.00 0.00 C ATOM 220 NZ LYS A 13 5.276 0.517 4.697 1.00 0.00 N ATOM 0 H LYS A 13 0.632 1.276 8.406 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.711 -0.165 6.150 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.001 0.488 7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.865 -1.163 6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.373 -0.505 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.767 1.065 4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.963 1.409 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.122 1.704 5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.999 -0.625 5.982 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.790 -0.967 4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.054 -0.172 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.237 0.936 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.439 1.267 5.399 1.00 0.00 H new ATOM 234 N HIS A 14 -1.348 -1.458 8.614 1.00 0.00 N ATOM 235 CA HIS A 14 -1.683 -2.686 9.387 1.00 0.00 C ATOM 236 C HIS A 14 -2.605 -3.573 8.557 1.00 0.00 C ATOM 237 O HIS A 14 -2.691 -4.767 8.766 1.00 0.00 O ATOM 238 CB HIS A 14 -2.401 -2.186 10.640 1.00 0.00 C ATOM 239 CG HIS A 14 -1.397 -1.965 11.739 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.426 -2.903 12.051 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.200 -0.918 12.605 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.304 -2.407 13.067 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.125 -1.200 13.443 1.00 0.00 N ATOM 0 H HIS A 14 -1.944 -0.650 8.796 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.803 -3.277 9.639 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.929 -1.257 10.423 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.150 -2.912 10.957 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.289 -3.805 11.594 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.789 -0.013 12.632 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.136 -2.923 13.523 1.00 0.00 H new ATOM 251 N TYR A 15 -3.268 -3.006 7.591 1.00 0.00 N ATOM 252 CA TYR A 15 -4.149 -3.828 6.723 1.00 0.00 C ATOM 253 C TYR A 15 -3.338 -4.337 5.529 1.00 0.00 C ATOM 254 O TYR A 15 -3.850 -5.020 4.664 1.00 0.00 O ATOM 255 CB TYR A 15 -5.267 -2.888 6.264 1.00 0.00 C ATOM 256 CG TYR A 15 -4.675 -1.623 5.692 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.924 -1.670 4.510 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.882 -0.401 6.341 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.379 -0.495 3.980 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.337 0.774 5.811 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.586 0.727 4.631 1.00 0.00 C ATOM 262 OH TYR A 15 -3.050 1.887 4.111 1.00 0.00 O ATOM 0 H TYR A 15 -3.238 -2.012 7.366 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.558 -4.697 7.239 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.884 -3.382 5.514 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.919 -2.647 7.104 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.766 -2.613 4.008 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.462 -0.364 7.251 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.799 -0.531 3.070 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.496 1.717 6.313 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.676 2.275 3.465 1.00 0.00 H new ATOM 272 N CYS A 16 -2.069 -4.008 5.476 1.00 0.00 N ATOM 273 CA CYS A 16 -1.227 -4.476 4.339 1.00 0.00 C ATOM 274 C CYS A 16 0.255 -4.404 4.718 1.00 0.00 C ATOM 275 O CYS A 16 0.898 -3.386 4.556 1.00 0.00 O ATOM 276 CB CYS A 16 -1.536 -3.511 3.194 1.00 0.00 C ATOM 277 SG CYS A 16 -2.900 -4.168 2.203 1.00 0.00 S ATOM 0 H CYS A 16 -1.585 -3.438 6.170 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.436 -5.510 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.800 -2.531 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.652 -3.375 2.571 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.691 -4.866 2.962 1.00 0.00 H new ATOM 282 N ILE A 17 0.802 -5.477 5.221 1.00 0.00 N ATOM 283 CA ILE A 17 2.244 -5.464 5.608 1.00 0.00 C ATOM 284 C ILE A 17 3.121 -5.541 4.356 1.00 0.00 C ATOM 285 O ILE A 17 3.963 -4.696 4.121 1.00 0.00 O ATOM 286 CB ILE A 17 2.431 -6.708 6.476 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.715 -6.507 7.814 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.922 -6.938 6.727 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.766 -7.807 8.619 1.00 0.00 C ATOM 0 H ILE A 17 0.316 -6.359 5.381 1.00 0.00 H new ATOM 0 HA ILE A 17 2.526 -4.555 6.139 1.00 0.00 H new ATOM 0 HB ILE A 17 2.012 -7.574 5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.188 -5.701 8.374 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.679 -6.212 7.644 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.054 -7.825 7.346 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.434 -7.080 5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.343 -6.073 7.239 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.256 -7.665 9.572 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.273 -8.601 8.059 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.805 -8.082 8.801 1.00 0.00 H new ATOM 301 N LYS A 18 2.926 -6.547 3.548 1.00 0.00 N ATOM 302 CA LYS A 18 3.741 -6.682 2.307 1.00 0.00 C ATOM 303 C LYS A 18 3.059 -5.947 1.149 1.00 0.00 C ATOM 304 O LYS A 18 2.991 -6.440 0.041 1.00 0.00 O ATOM 305 CB LYS A 18 3.786 -8.183 2.027 1.00 0.00 C ATOM 306 CG LYS A 18 5.237 -8.664 2.025 1.00 0.00 C ATOM 307 CD LYS A 18 5.334 -9.993 2.776 1.00 0.00 C ATOM 308 CE LYS A 18 6.669 -10.064 3.520 1.00 0.00 C ATOM 309 NZ LYS A 18 6.379 -9.523 4.879 1.00 0.00 N ATOM 0 H LYS A 18 2.235 -7.283 3.694 1.00 0.00 H new ATOM 0 HA LYS A 18 4.738 -6.255 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.216 -8.721 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.320 -8.397 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.590 -8.786 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.879 -7.920 2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.508 -10.085 3.481 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.251 -10.825 2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.038 -11.088 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.435 -9.475 3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.247 -9.539 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.036 -8.545 4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.652 -10.108 5.338 1.00 0.00 H new ATOM 323 N GLY A 19 2.550 -4.772 1.400 1.00 0.00 N ATOM 324 CA GLY A 19 1.871 -4.008 0.316 1.00 0.00 C ATOM 325 C GLY A 19 1.924 -2.513 0.634 1.00 0.00 C ATOM 326 O GLY A 19 2.463 -2.102 1.642 1.00 0.00 O ATOM 0 H GLY A 19 2.575 -4.308 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.356 -4.204 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.835 -4.334 0.221 1.00 0.00 H new ATOM 330 N ARG A 20 1.367 -1.697 -0.216 1.00 0.00 N ATOM 331 CA ARG A 20 1.382 -0.227 0.040 1.00 0.00 C ATOM 332 C ARG A 20 0.014 0.374 -0.290 1.00 0.00 C ATOM 333 O ARG A 20 -0.665 -0.065 -1.196 1.00 0.00 O ATOM 334 CB ARG A 20 2.455 0.331 -0.895 1.00 0.00 C ATOM 335 CG ARG A 20 2.028 0.117 -2.349 1.00 0.00 C ATOM 336 CD ARG A 20 3.123 -0.650 -3.094 1.00 0.00 C ATOM 337 NE ARG A 20 4.272 0.293 -3.162 1.00 0.00 N ATOM 338 CZ ARG A 20 4.869 0.511 -4.303 1.00 0.00 C ATOM 339 NH1 ARG A 20 4.234 1.124 -5.265 1.00 0.00 N ATOM 340 NH2 ARG A 20 6.099 0.116 -4.481 1.00 0.00 N ATOM 0 H ARG A 20 0.902 -1.983 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 20 1.593 0.010 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.604 1.393 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.408 -0.164 -0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.091 -0.438 -2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.849 1.078 -2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.393 -1.565 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.792 -0.942 -4.091 1.00 0.00 H new ATOM 0 HE ARG A 20 4.593 0.769 -2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.272 1.433 -5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.700 1.294 -6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.595 -0.363 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.565 0.286 -5.372 1.00 0.00 H new ATOM 354 N CYS A 21 -0.401 1.369 0.444 1.00 0.00 N ATOM 355 CA CYS A 21 -1.730 1.987 0.175 1.00 0.00 C ATOM 356 C CYS A 21 -1.591 3.497 -0.030 1.00 0.00 C ATOM 357 O CYS A 21 -1.063 4.202 0.808 1.00 0.00 O ATOM 358 CB CYS A 21 -2.557 1.692 1.424 1.00 0.00 C ATOM 359 SG CYS A 21 -4.100 2.637 1.368 1.00 0.00 S ATOM 0 H CYS A 21 0.122 1.781 1.217 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.191 1.591 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.774 0.626 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.991 1.954 2.318 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.223 3.198 0.202 1.00 0.00 H new ATOM 364 N ARG A 22 -2.066 3.999 -1.134 1.00 0.00 N ATOM 365 CA ARG A 22 -1.971 5.464 -1.392 1.00 0.00 C ATOM 366 C ARG A 22 -3.217 6.168 -0.848 1.00 0.00 C ATOM 367 O ARG A 22 -4.313 5.973 -1.334 1.00 0.00 O ATOM 368 CB ARG A 22 -1.898 5.592 -2.914 1.00 0.00 C ATOM 369 CG ARG A 22 -0.578 5.001 -3.412 1.00 0.00 C ATOM 370 CD ARG A 22 -0.571 4.986 -4.943 1.00 0.00 C ATOM 371 NE ARG A 22 -1.726 4.127 -5.324 1.00 0.00 N ATOM 372 CZ ARG A 22 -2.627 4.577 -6.154 1.00 0.00 C ATOM 373 NH1 ARG A 22 -3.064 5.801 -6.041 1.00 0.00 N ATOM 374 NH2 ARG A 22 -3.091 3.803 -7.097 1.00 0.00 N ATOM 0 H ARG A 22 -2.517 3.458 -1.871 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.108 5.921 -0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.738 5.072 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.973 6.640 -3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.260 5.590 -3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.452 3.989 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.677 5.992 -5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.365 4.583 -5.330 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.813 3.187 -4.937 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.701 6.406 -5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.768 6.153 -6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.749 2.846 -7.185 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.795 4.155 -7.745 1.00 0.00 H new ATOM 388 N PHE A 23 -3.060 6.979 0.162 1.00 0.00 N ATOM 389 CA PHE A 23 -4.240 7.686 0.739 1.00 0.00 C ATOM 390 C PHE A 23 -4.375 9.085 0.133 1.00 0.00 C ATOM 391 O PHE A 23 -3.523 9.933 0.306 1.00 0.00 O ATOM 392 CB PHE A 23 -3.952 7.776 2.237 1.00 0.00 C ATOM 393 CG PHE A 23 -5.253 7.878 2.994 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.139 8.928 2.724 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.576 6.925 3.968 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.347 9.024 3.424 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.783 7.020 4.669 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.669 8.071 4.397 1.00 0.00 C ATOM 0 H PHE A 23 -2.168 7.183 0.612 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.174 7.163 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.396 6.898 2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.328 8.645 2.447 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.890 9.665 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.892 6.116 4.178 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.031 9.833 3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.032 6.284 5.419 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.601 8.146 4.938 1.00 0.00 H new ATOM 408 N VAL A 24 -5.447 9.333 -0.571 1.00 0.00 N ATOM 409 CA VAL A 24 -5.642 10.679 -1.184 1.00 0.00 C ATOM 410 C VAL A 24 -6.247 11.639 -0.156 1.00 0.00 C ATOM 411 O VAL A 24 -7.354 11.442 0.315 1.00 0.00 O ATOM 412 CB VAL A 24 -6.614 10.453 -2.340 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.875 11.779 -3.057 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.006 9.453 -3.327 1.00 0.00 C ATOM 0 H VAL A 24 -6.195 8.663 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.704 11.120 -1.523 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.553 10.059 -1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.569 11.616 -3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.306 12.493 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.936 12.174 -3.445 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.698 9.290 -4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.067 9.848 -3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.819 8.507 -2.818 1.00 0.00 H new ATOM 424 N VAL A 25 -5.527 12.672 0.197 1.00 0.00 N ATOM 425 CA VAL A 25 -6.049 13.649 1.197 1.00 0.00 C ATOM 426 C VAL A 25 -7.025 14.625 0.534 1.00 0.00 C ATOM 427 O VAL A 25 -8.175 14.713 0.917 1.00 0.00 O ATOM 428 CB VAL A 25 -4.813 14.391 1.708 1.00 0.00 C ATOM 429 CG1 VAL A 25 -5.215 15.333 2.844 1.00 0.00 C ATOM 430 CG2 VAL A 25 -3.790 13.377 2.225 1.00 0.00 C ATOM 0 H VAL A 25 -4.597 12.881 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.595 13.159 2.003 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.375 14.970 0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.334 15.861 3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.945 16.055 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.653 14.755 3.658 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.908 13.904 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.230 12.799 3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.503 12.705 1.416 1.00 0.00 H new ATOM 440 N ALA A 26 -6.580 15.358 -0.456 1.00 0.00 N ATOM 441 CA ALA A 26 -7.493 16.323 -1.140 1.00 0.00 C ATOM 442 C ALA A 26 -8.863 15.674 -1.335 1.00 0.00 C ATOM 443 O ALA A 26 -9.888 16.244 -1.019 1.00 0.00 O ATOM 444 CB ALA A 26 -6.835 16.609 -2.491 1.00 0.00 C ATOM 0 H ALA A 26 -5.627 15.330 -0.819 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.643 17.238 -0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.449 17.312 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.846 17.038 -2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.740 15.680 -3.053 1.00 0.00 H new ATOM 450 N GLU A 27 -8.879 14.470 -1.834 1.00 0.00 N ATOM 451 CA GLU A 27 -10.168 13.754 -2.031 1.00 0.00 C ATOM 452 C GLU A 27 -10.170 12.489 -1.170 1.00 0.00 C ATOM 453 O GLU A 27 -9.649 11.465 -1.563 1.00 0.00 O ATOM 454 CB GLU A 27 -10.207 13.399 -3.518 1.00 0.00 C ATOM 455 CG GLU A 27 -11.053 14.430 -4.268 1.00 0.00 C ATOM 456 CD GLU A 27 -11.881 13.726 -5.345 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.064 12.525 -5.233 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.320 14.399 -6.262 1.00 0.00 O ATOM 0 H GLU A 27 -8.049 13.949 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.035 14.350 -1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.196 13.378 -3.924 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.626 12.402 -3.654 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.710 14.952 -3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.409 15.182 -4.723 1.00 0.00 H new ATOM 465 N GLN A 28 -10.732 12.567 0.008 1.00 0.00 N ATOM 466 CA GLN A 28 -10.759 11.383 0.921 1.00 0.00 C ATOM 467 C GLN A 28 -10.924 10.083 0.133 1.00 0.00 C ATOM 468 O GLN A 28 -12.023 9.647 -0.142 1.00 0.00 O ATOM 469 CB GLN A 28 -11.969 11.610 1.828 1.00 0.00 C ATOM 470 CG GLN A 28 -12.015 10.521 2.900 1.00 0.00 C ATOM 471 CD GLN A 28 -13.108 10.850 3.919 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.178 11.297 3.555 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.882 10.650 5.188 1.00 0.00 N ATOM 0 H GLN A 28 -11.177 13.406 0.380 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.830 11.288 1.483 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.907 12.593 2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.886 11.594 1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.212 9.552 2.441 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.049 10.447 3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.984 10.275 5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.603 10.869 5.875 1.00 0.00 H new ATOM 482 N THR A 29 -9.836 9.457 -0.233 1.00 0.00 N ATOM 483 CA THR A 29 -9.941 8.182 -1.002 1.00 0.00 C ATOM 484 C THR A 29 -8.765 7.260 -0.671 1.00 0.00 C ATOM 485 O THR A 29 -7.747 7.286 -1.334 1.00 0.00 O ATOM 486 CB THR A 29 -9.901 8.599 -2.473 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.128 9.227 -2.817 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.693 7.364 -3.350 1.00 0.00 C ATOM 0 H THR A 29 -8.886 9.771 -0.034 1.00 0.00 H new ATOM 0 HA THR A 29 -10.850 7.631 -0.760 1.00 0.00 H new ATOM 0 HB THR A 29 -9.078 9.296 -2.632 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.097 10.171 -2.555 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.665 7.662 -4.398 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.752 6.883 -3.084 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.514 6.665 -3.194 1.00 0.00 H new ATOM 496 N PRO A 30 -8.950 6.468 0.351 1.00 0.00 N ATOM 497 CA PRO A 30 -7.897 5.518 0.782 1.00 0.00 C ATOM 498 C PRO A 30 -7.841 4.317 -0.167 1.00 0.00 C ATOM 499 O PRO A 30 -8.797 3.580 -0.308 1.00 0.00 O ATOM 500 CB PRO A 30 -8.354 5.086 2.172 1.00 0.00 C ATOM 501 CG PRO A 30 -9.837 5.289 2.178 1.00 0.00 C ATOM 502 CD PRO A 30 -10.148 6.388 1.192 1.00 0.00 C ATOM 0 HA PRO A 30 -6.899 5.955 0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.098 4.044 2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.872 5.681 2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.351 4.369 1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.183 5.560 3.176 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.034 6.154 0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.343 7.333 1.698 1.00 0.00 H new ATOM 510 N SER A 31 -6.727 4.112 -0.816 1.00 0.00 N ATOM 511 CA SER A 31 -6.611 2.956 -1.753 1.00 0.00 C ATOM 512 C SER A 31 -5.443 2.059 -1.332 1.00 0.00 C ATOM 513 O SER A 31 -4.300 2.463 -1.360 1.00 0.00 O ATOM 514 CB SER A 31 -6.342 3.579 -3.122 1.00 0.00 C ATOM 515 OG SER A 31 -7.573 3.999 -3.695 1.00 0.00 O ATOM 0 H SER A 31 -5.893 4.694 -0.739 1.00 0.00 H new ATOM 0 HA SER A 31 -7.507 2.335 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.666 4.428 -3.022 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.852 2.856 -3.774 1.00 0.00 H new ATOM 0 HG SER A 31 -7.405 4.401 -4.573 1.00 0.00 H new ATOM 521 N CYS A 32 -5.723 0.846 -0.937 1.00 0.00 N ATOM 522 CA CYS A 32 -4.624 -0.066 -0.508 1.00 0.00 C ATOM 523 C CYS A 32 -4.229 -1.011 -1.646 1.00 0.00 C ATOM 524 O CYS A 32 -5.017 -1.315 -2.519 1.00 0.00 O ATOM 525 CB CYS A 32 -5.203 -0.855 0.667 1.00 0.00 C ATOM 526 SG CYS A 32 -6.498 -1.968 0.066 1.00 0.00 S ATOM 0 H CYS A 32 -6.661 0.449 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.723 0.482 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.416 -1.427 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.612 -0.172 1.411 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.367 -2.134 -1.217 1.00 0.00 H new ATOM 531 N VAL A 33 -3.011 -1.483 -1.636 1.00 0.00 N ATOM 532 CA VAL A 33 -2.556 -2.415 -2.708 1.00 0.00 C ATOM 533 C VAL A 33 -1.550 -3.416 -2.135 1.00 0.00 C ATOM 534 O VAL A 33 -0.951 -3.186 -1.103 1.00 0.00 O ATOM 535 CB VAL A 33 -1.893 -1.523 -3.758 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.107 -2.390 -4.742 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.971 -0.744 -4.516 1.00 0.00 C ATOM 0 H VAL A 33 -2.309 -1.262 -0.929 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.377 -2.994 -3.132 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.215 -0.825 -3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.634 -1.754 -5.490 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.341 -2.948 -4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.785 -3.087 -5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.501 -0.107 -5.265 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.648 -1.443 -5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.533 -0.126 -3.816 1.00 0.00 H new ATOM 547 N CYS A 34 -1.362 -4.531 -2.789 1.00 0.00 N ATOM 548 CA CYS A 34 -0.398 -5.545 -2.270 1.00 0.00 C ATOM 549 C CYS A 34 0.693 -5.825 -3.306 1.00 0.00 C ATOM 550 O CYS A 34 0.513 -5.607 -4.487 1.00 0.00 O ATOM 551 CB CYS A 34 -1.239 -6.800 -2.025 1.00 0.00 C ATOM 552 SG CYS A 34 -2.754 -6.355 -1.137 1.00 0.00 S ATOM 0 H CYS A 34 -1.833 -4.783 -3.658 1.00 0.00 H new ATOM 0 HA CYS A 34 0.107 -5.207 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.488 -7.274 -2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.667 -7.526 -1.447 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.550 -6.449 0.143 1.00 0.00 H new ATOM 557 N ASP A 35 1.826 -6.308 -2.871 1.00 0.00 N ATOM 558 CA ASP A 35 2.928 -6.605 -3.832 1.00 0.00 C ATOM 559 C ASP A 35 2.528 -7.760 -4.753 1.00 0.00 C ATOM 560 O ASP A 35 2.172 -8.830 -4.303 1.00 0.00 O ATOM 561 CB ASP A 35 4.119 -7.004 -2.959 1.00 0.00 C ATOM 562 CG ASP A 35 4.844 -5.748 -2.474 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.317 -5.000 -3.314 1.00 0.00 O ATOM 564 OD2 ASP A 35 4.915 -5.555 -1.272 1.00 0.00 O ATOM 0 H ASP A 35 2.036 -6.510 -1.893 1.00 0.00 H new ATOM 0 HA ASP A 35 3.159 -5.753 -4.472 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.777 -7.591 -2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.803 -7.635 -3.526 1.00 0.00 H new ATOM 569 N GLU A 36 2.584 -7.553 -6.041 1.00 0.00 N ATOM 570 CA GLU A 36 2.205 -8.641 -6.987 1.00 0.00 C ATOM 571 C GLU A 36 2.947 -9.934 -6.635 1.00 0.00 C ATOM 572 O GLU A 36 2.390 -11.013 -6.684 1.00 0.00 O ATOM 573 CB GLU A 36 2.634 -8.136 -8.366 1.00 0.00 C ATOM 574 CG GLU A 36 1.703 -7.007 -8.809 1.00 0.00 C ATOM 575 CD GLU A 36 0.851 -7.482 -9.988 1.00 0.00 C ATOM 576 OE1 GLU A 36 -0.150 -8.134 -9.747 1.00 0.00 O ATOM 577 OE2 GLU A 36 1.216 -7.183 -11.114 1.00 0.00 O ATOM 0 H GLU A 36 2.875 -6.679 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 36 1.139 -8.867 -6.948 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.663 -7.780 -8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.604 -8.951 -9.089 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.061 -6.704 -7.981 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.286 -6.132 -9.097 1.00 0.00 H new ATOM 584 N GLY A 37 4.199 -9.834 -6.282 1.00 0.00 N ATOM 585 CA GLY A 37 4.974 -11.057 -5.928 1.00 0.00 C ATOM 586 C GLY A 37 4.808 -11.355 -4.437 1.00 0.00 C ATOM 587 O GLY A 37 5.747 -11.718 -3.757 1.00 0.00 O ATOM 0 H GLY A 37 4.719 -8.958 -6.223 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.626 -11.904 -6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.028 -10.913 -6.165 1.00 0.00 H new ATOM 591 N TYR A 38 3.619 -11.200 -3.922 1.00 0.00 N ATOM 592 CA TYR A 38 3.393 -11.472 -2.473 1.00 0.00 C ATOM 593 C TYR A 38 2.387 -12.618 -2.296 1.00 0.00 C ATOM 594 O TYR A 38 1.846 -13.135 -3.252 1.00 0.00 O ATOM 595 CB TYR A 38 2.860 -10.146 -1.901 1.00 0.00 C ATOM 596 CG TYR A 38 1.345 -10.134 -1.880 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.618 -10.440 -3.038 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.670 -9.815 -0.696 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.782 -10.427 -3.010 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.729 -9.802 -0.668 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.455 -10.108 -1.824 1.00 0.00 C ATOM 602 OH TYR A 38 -2.835 -10.095 -1.797 1.00 0.00 O ATOM 0 H TYR A 38 2.795 -10.897 -4.441 1.00 0.00 H new ATOM 0 HA TYR A 38 4.299 -11.789 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.242 -10.002 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.226 -9.313 -2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.137 -10.686 -3.952 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.230 -9.579 0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.342 -10.663 -3.903 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.248 -9.556 0.246 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.151 -10.560 -0.994 1.00 0.00 H new ATOM 612 N ILE A 39 2.134 -13.015 -1.077 1.00 0.00 N ATOM 613 CA ILE A 39 1.164 -14.123 -0.841 1.00 0.00 C ATOM 614 C ILE A 39 0.419 -13.903 0.479 1.00 0.00 C ATOM 615 O ILE A 39 1.010 -13.880 1.541 1.00 0.00 O ATOM 616 CB ILE A 39 2.021 -15.389 -0.769 1.00 0.00 C ATOM 617 CG1 ILE A 39 3.031 -15.385 -1.919 1.00 0.00 C ATOM 618 CG2 ILE A 39 1.122 -16.621 -0.884 1.00 0.00 C ATOM 619 CD1 ILE A 39 3.843 -16.681 -1.891 1.00 0.00 C ATOM 0 H ILE A 39 2.556 -12.621 -0.236 1.00 0.00 H new ATOM 0 HA ILE A 39 0.409 -14.185 -1.624 1.00 0.00 H new ATOM 0 HB ILE A 39 2.552 -15.415 0.182 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.512 -15.290 -2.873 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.695 -14.525 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.732 -17.523 -0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.402 -16.623 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.591 -16.596 -1.835 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.562 -16.678 -2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.374 -16.757 -0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.172 -17.533 -2.001 1.00 0.00 H new ATOM 631 N GLY A 40 -0.875 -13.741 0.421 1.00 0.00 N ATOM 632 CA GLY A 40 -1.657 -13.523 1.673 1.00 0.00 C ATOM 633 C GLY A 40 -2.695 -12.423 1.444 1.00 0.00 C ATOM 634 O GLY A 40 -2.503 -11.531 0.642 1.00 0.00 O ATOM 0 H GLY A 40 -1.425 -13.750 -0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.152 -14.448 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.989 -13.243 2.487 1.00 0.00 H new ATOM 638 N ALA A 41 -3.796 -12.479 2.144 1.00 0.00 N ATOM 639 CA ALA A 41 -4.846 -11.434 1.966 1.00 0.00 C ATOM 640 C ALA A 41 -4.323 -10.080 2.451 1.00 0.00 C ATOM 641 O ALA A 41 -4.373 -9.093 1.744 1.00 0.00 O ATOM 642 CB ALA A 41 -6.018 -11.899 2.830 1.00 0.00 C ATOM 0 H ALA A 41 -4.014 -13.202 2.830 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.136 -11.309 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.834 -11.181 2.753 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.360 -12.875 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.697 -11.973 3.869 1.00 0.00 H new ATOM 648 N ARG A 42 -3.817 -10.028 3.653 1.00 0.00 N ATOM 649 CA ARG A 42 -3.284 -8.740 4.182 1.00 0.00 C ATOM 650 C ARG A 42 -1.785 -8.638 3.887 1.00 0.00 C ATOM 651 O ARG A 42 -1.074 -7.853 4.485 1.00 0.00 O ATOM 652 CB ARG A 42 -3.536 -8.796 5.689 1.00 0.00 C ATOM 653 CG ARG A 42 -5.027 -9.029 5.947 1.00 0.00 C ATOM 654 CD ARG A 42 -5.500 -8.111 7.076 1.00 0.00 C ATOM 655 NE ARG A 42 -6.482 -7.191 6.437 1.00 0.00 N ATOM 656 CZ ARG A 42 -7.648 -6.998 6.990 1.00 0.00 C ATOM 657 NH1 ARG A 42 -7.801 -7.181 8.272 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.662 -6.620 6.260 1.00 0.00 N ATOM 0 H ARG A 42 -3.750 -10.821 4.291 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.760 -7.872 3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.949 -9.597 6.138 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.216 -7.865 6.157 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.599 -8.832 5.040 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.202 -10.071 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.960 -8.682 7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.667 -7.559 7.511 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.243 -6.713 5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.009 -7.475 8.843 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.713 -7.030 8.703 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.543 -6.476 5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.573 -6.469 6.692 1.00 0.00 H new ATOM 672 N CYS A 43 -1.304 -9.431 2.968 1.00 0.00 N ATOM 673 CA CYS A 43 0.146 -9.389 2.624 1.00 0.00 C ATOM 674 C CYS A 43 0.986 -9.833 3.825 1.00 0.00 C ATOM 675 O CYS A 43 1.527 -9.022 4.548 1.00 0.00 O ATOM 676 CB CYS A 43 0.440 -7.927 2.276 1.00 0.00 C ATOM 677 SG CYS A 43 -0.872 -7.271 1.213 1.00 0.00 S ATOM 0 H CYS A 43 -1.854 -10.108 2.439 1.00 0.00 H new ATOM 0 HA CYS A 43 0.389 -10.057 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.512 -7.334 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.402 -7.851 1.770 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.063 -8.077 0.211 1.00 0.00 H new ATOM 682 N GLU A 44 1.099 -11.115 4.043 1.00 0.00 N ATOM 683 CA GLU A 44 1.904 -11.605 5.199 1.00 0.00 C ATOM 684 C GLU A 44 3.141 -12.359 4.704 1.00 0.00 C ATOM 685 O GLU A 44 4.211 -12.254 5.270 1.00 0.00 O ATOM 686 CB GLU A 44 0.971 -12.545 5.963 1.00 0.00 C ATOM 687 CG GLU A 44 0.001 -11.721 6.811 1.00 0.00 C ATOM 688 CD GLU A 44 -1.019 -12.652 7.469 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.603 -13.649 8.037 1.00 0.00 O ATOM 690 OE2 GLU A 44 -2.199 -12.351 7.395 1.00 0.00 O ATOM 0 H GLU A 44 0.670 -11.843 3.472 1.00 0.00 H new ATOM 0 HA GLU A 44 2.262 -10.789 5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.418 -13.173 5.264 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.551 -13.212 6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.548 -11.167 7.573 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.510 -10.987 6.188 1.00 0.00 H new ATOM 697 N ARG A 45 3.005 -13.118 3.651 1.00 0.00 N ATOM 698 CA ARG A 45 4.175 -13.877 3.126 1.00 0.00 C ATOM 699 C ARG A 45 4.711 -13.211 1.855 1.00 0.00 C ATOM 700 O ARG A 45 4.038 -12.419 1.226 1.00 0.00 O ATOM 701 CB ARG A 45 3.636 -15.274 2.817 1.00 0.00 C ATOM 702 CG ARG A 45 4.143 -16.260 3.871 1.00 0.00 C ATOM 703 CD ARG A 45 3.710 -17.680 3.495 1.00 0.00 C ATOM 704 NE ARG A 45 2.462 -17.920 4.269 1.00 0.00 N ATOM 705 CZ ARG A 45 1.873 -19.084 4.214 1.00 0.00 C ATOM 706 NH1 ARG A 45 1.267 -19.458 3.121 1.00 0.00 N ATOM 707 NH2 ARG A 45 1.890 -19.874 5.253 1.00 0.00 N ATOM 0 H ARG A 45 2.136 -13.245 3.132 1.00 0.00 H new ATOM 0 HA ARG A 45 5.000 -13.909 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.546 -15.262 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.958 -15.589 1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.229 -16.207 3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.747 -15.996 4.852 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.533 -17.768 2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.480 -18.408 3.751 1.00 0.00 H new ATOM 0 HE ARG A 45 2.067 -17.175 4.843 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.253 -18.841 2.309 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.807 -20.367 3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.363 -19.582 6.108 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.430 -20.783 5.210 1.00 0.00 H new ATOM 721 N VAL A 46 5.919 -13.525 1.475 1.00 0.00 N ATOM 722 CA VAL A 46 6.500 -12.911 0.247 1.00 0.00 C ATOM 723 C VAL A 46 7.115 -13.996 -0.642 1.00 0.00 C ATOM 724 O VAL A 46 7.503 -15.048 -0.174 1.00 0.00 O ATOM 725 CB VAL A 46 7.580 -11.956 0.756 1.00 0.00 C ATOM 726 CG1 VAL A 46 8.647 -12.749 1.513 1.00 0.00 C ATOM 727 CG2 VAL A 46 8.225 -11.238 -0.432 1.00 0.00 C ATOM 0 H VAL A 46 6.530 -14.181 1.962 1.00 0.00 H new ATOM 0 HA VAL A 46 5.751 -12.394 -0.354 1.00 0.00 H new ATOM 0 HB VAL A 46 7.131 -11.222 1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.417 -12.068 1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 46 8.188 -13.262 2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 46 9.097 -13.483 0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.995 -10.557 -0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.674 -11.972 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.465 -10.673 -0.972 1.00 0.00 H new