USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 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 140:sc= 0.0554! USER MOD Set 1.2: A 32 CYS SG : rot 95:sc= 1.8 USER MOD Set 1.3: A 34 CYS SG : rot -97:sc= 0.561 USER MOD Set 1.4: A 38 TYR OH : rot -113:sc= 0.17 USER MOD Set 1.5: A 43 CYS SG : rot 139:sc= -1.36! USER MOD Set 2.1: A 8 CYS SG : rot 146:sc= 1.14! USER MOD Set 2.2: A 15 TYR OH : rot 131:sc= -4.25! USER MOD Set 2.3: A 21 CYS SG : rot 31:sc= 1.45 USER MOD Single : A 6 SER OG : rot 14:sc= 0.192 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.0027) 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 HD1:sc= -0.318 K(o=-0.32,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.334 (180deg=-0.544) USER MOD Single : A 28 GLN : amide:sc= -0.193 K(o=-0.19,f=-3!) USER MOD Single : A 29 THR OG1 : rot 89:sc= 1.23 USER MOD Single : A 31 SER OG : rot 23:sc= 0.609 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.128 12.907 -4.291 1.00 0.00 N ATOM 74 CA PHE A 5 -0.922 12.225 -3.229 1.00 0.00 C ATOM 75 C PHE A 5 -0.028 11.899 -2.029 1.00 0.00 C ATOM 76 O PHE A 5 0.959 12.562 -1.780 1.00 0.00 O ATOM 77 CB PHE A 5 -1.434 10.941 -3.881 1.00 0.00 C ATOM 78 CG PHE A 5 -2.158 11.280 -5.162 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.458 11.795 -5.115 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.530 11.076 -6.396 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.131 12.107 -6.302 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.201 11.390 -7.584 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.503 11.905 -7.537 1.00 0.00 C ATOM 0 HA PHE A 5 -1.737 12.846 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.601 10.269 -4.088 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.104 10.417 -3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.942 11.952 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.527 10.676 -6.432 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.135 12.504 -6.265 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.715 11.235 -8.536 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.022 12.146 -8.453 1.00 0.00 H new ATOM 93 N SER A 6 -0.367 10.883 -1.283 1.00 0.00 N ATOM 94 CA SER A 6 0.465 10.518 -0.102 1.00 0.00 C ATOM 95 C SER A 6 0.473 8.999 0.095 1.00 0.00 C ATOM 96 O SER A 6 -0.560 8.358 0.103 1.00 0.00 O ATOM 97 CB SER A 6 -0.208 11.208 1.084 1.00 0.00 C ATOM 98 OG SER A 6 0.226 12.560 1.148 1.00 0.00 O ATOM 0 H SER A 6 -1.183 10.291 -1.440 1.00 0.00 H new ATOM 0 HA SER A 6 1.504 10.827 -0.219 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.292 11.167 0.977 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.041 10.690 2.010 1.00 0.00 H new ATOM 0 HG SER A 6 0.674 12.800 0.310 1.00 0.00 H new ATOM 104 N ARG A 7 1.632 8.420 0.254 1.00 0.00 N ATOM 105 CA ARG A 7 1.707 6.944 0.450 1.00 0.00 C ATOM 106 C ARG A 7 1.422 6.593 1.913 1.00 0.00 C ATOM 107 O ARG A 7 1.620 7.395 2.804 1.00 0.00 O ATOM 108 CB ARG A 7 3.142 6.569 0.078 1.00 0.00 C ATOM 109 CG ARG A 7 3.306 6.612 -1.442 1.00 0.00 C ATOM 110 CD ARG A 7 4.286 7.725 -1.820 1.00 0.00 C ATOM 111 NE ARG A 7 5.520 7.432 -1.041 1.00 0.00 N ATOM 112 CZ ARG A 7 6.590 8.159 -1.216 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.504 9.312 -1.821 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.746 7.732 -0.784 1.00 0.00 N ATOM 0 H ARG A 7 2.529 8.905 0.257 1.00 0.00 H new ATOM 0 HA ARG A 7 0.976 6.407 -0.155 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.843 7.259 0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.376 5.572 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.672 5.652 -1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.341 6.786 -1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.487 7.727 -2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.884 8.707 -1.569 1.00 0.00 H new ATOM 0 HE ARG A 7 5.530 6.663 -0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.601 9.645 -2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.340 9.880 -1.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.812 6.831 -0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.583 8.299 -0.920 1.00 0.00 H new ATOM 128 N CYS A 8 0.958 5.399 2.168 1.00 0.00 N ATOM 129 CA CYS A 8 0.661 5.001 3.574 1.00 0.00 C ATOM 130 C CYS A 8 1.935 4.500 4.262 1.00 0.00 C ATOM 131 O CYS A 8 2.583 3.592 3.780 1.00 0.00 O ATOM 132 CB CYS A 8 -0.364 3.872 3.456 1.00 0.00 C ATOM 133 SG CYS A 8 -2.013 4.515 3.833 1.00 0.00 S ATOM 0 H CYS A 8 0.772 4.684 1.465 1.00 0.00 H new ATOM 0 HA CYS A 8 0.285 5.833 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.346 3.454 2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.111 3.063 4.142 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.895 3.906 3.097 1.00 0.00 H new ATOM 138 N PRO A 9 2.251 5.110 5.374 1.00 0.00 N ATOM 139 CA PRO A 9 3.461 4.719 6.138 1.00 0.00 C ATOM 140 C PRO A 9 3.238 3.379 6.843 1.00 0.00 C ATOM 141 O PRO A 9 2.118 2.970 7.079 1.00 0.00 O ATOM 142 CB PRO A 9 3.624 5.846 7.153 1.00 0.00 C ATOM 143 CG PRO A 9 2.253 6.421 7.318 1.00 0.00 C ATOM 144 CD PRO A 9 1.522 6.209 6.017 1.00 0.00 C ATOM 0 HA PRO A 9 4.341 4.588 5.509 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.011 5.471 8.100 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.327 6.599 6.797 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.727 5.933 8.139 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.307 7.482 7.560 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.477 5.950 6.184 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.533 7.109 5.402 1.00 0.00 H new ATOM 152 N LYS A 10 4.294 2.693 7.182 1.00 0.00 N ATOM 153 CA LYS A 10 4.139 1.381 7.872 1.00 0.00 C ATOM 154 C LYS A 10 3.550 1.586 9.270 1.00 0.00 C ATOM 155 O LYS A 10 2.939 0.700 9.833 1.00 0.00 O ATOM 156 CB LYS A 10 5.557 0.813 7.965 1.00 0.00 C ATOM 157 CG LYS A 10 6.361 1.610 8.994 1.00 0.00 C ATOM 158 CD LYS A 10 6.473 0.806 10.290 1.00 0.00 C ATOM 159 CE LYS A 10 6.243 1.731 11.488 1.00 0.00 C ATOM 160 NZ LYS A 10 7.573 2.345 11.758 1.00 0.00 N ATOM 0 H LYS A 10 5.257 2.983 7.011 1.00 0.00 H new ATOM 0 HA LYS A 10 3.465 0.710 7.339 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.521 -0.238 8.251 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.044 0.861 6.991 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.355 1.830 8.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.876 2.567 9.188 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.740 -0.001 10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.457 0.343 10.359 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.495 2.491 11.262 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.881 1.175 12.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.498 2.994 12.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.263 1.598 11.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.888 2.873 10.919 1.00 0.00 H new ATOM 174 N GLN A 11 3.729 2.750 9.833 1.00 0.00 N ATOM 175 CA GLN A 11 3.180 3.013 11.194 1.00 0.00 C ATOM 176 C GLN A 11 1.649 2.956 11.172 1.00 0.00 C ATOM 177 O GLN A 11 1.005 2.924 12.201 1.00 0.00 O ATOM 178 CB GLN A 11 3.658 4.423 11.546 1.00 0.00 C ATOM 179 CG GLN A 11 4.325 4.407 12.922 1.00 0.00 C ATOM 180 CD GLN A 11 4.322 5.819 13.509 1.00 0.00 C ATOM 181 OE1 GLN A 11 5.363 6.362 13.821 1.00 0.00 O ATOM 182 NE2 GLN A 11 3.187 6.442 13.673 1.00 0.00 N ATOM 0 H GLN A 11 4.232 3.530 9.410 1.00 0.00 H new ATOM 0 HA GLN A 11 3.513 2.273 11.922 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.362 4.778 10.793 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.815 5.115 11.547 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.795 3.725 13.587 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.348 4.039 12.838 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.313 5.986 13.411 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.174 7.384 14.063 1.00 0.00 H new ATOM 191 N TYR A 12 1.063 2.942 10.007 1.00 0.00 N ATOM 192 CA TYR A 12 -0.425 2.886 9.922 1.00 0.00 C ATOM 193 C TYR A 12 -0.859 1.807 8.926 1.00 0.00 C ATOM 194 O TYR A 12 -1.990 1.777 8.483 1.00 0.00 O ATOM 195 CB TYR A 12 -0.846 4.271 9.430 1.00 0.00 C ATOM 196 CG TYR A 12 -1.179 5.148 10.614 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.356 4.927 11.339 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.312 6.183 10.985 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.666 5.741 12.436 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.621 6.996 12.080 1.00 0.00 C ATOM 201 CZ TYR A 12 -1.798 6.775 12.807 1.00 0.00 C ATOM 202 OH TYR A 12 -2.103 7.578 13.888 1.00 0.00 O ATOM 0 H TYR A 12 1.549 2.967 9.110 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.884 2.636 10.879 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.043 4.720 8.846 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.711 4.187 8.772 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.025 4.129 11.053 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.596 6.353 10.425 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.574 5.571 12.995 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.048 7.794 12.365 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.396 8.245 14.010 1.00 0.00 H new ATOM 212 N LYS A 13 0.032 0.922 8.570 1.00 0.00 N ATOM 213 CA LYS A 13 -0.331 -0.153 7.601 1.00 0.00 C ATOM 214 C LYS A 13 -0.858 -1.385 8.341 1.00 0.00 C ATOM 215 O LYS A 13 -0.331 -2.472 8.212 1.00 0.00 O ATOM 216 CB LYS A 13 0.973 -0.485 6.874 1.00 0.00 C ATOM 217 CG LYS A 13 0.729 -0.493 5.364 1.00 0.00 C ATOM 218 CD LYS A 13 1.799 0.353 4.672 1.00 0.00 C ATOM 219 CE LYS A 13 3.109 -0.435 4.606 1.00 0.00 C ATOM 220 NZ LYS A 13 4.045 0.438 3.843 1.00 0.00 N ATOM 0 H LYS A 13 0.994 0.896 8.907 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.116 0.162 6.914 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.739 0.249 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.345 -1.457 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.757 -1.515 4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.262 -0.098 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.472 0.621 3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.950 1.285 5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.492 -0.648 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.968 -1.394 4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.967 -0.035 3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.657 0.618 2.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.165 1.341 4.345 1.00 0.00 H new ATOM 234 N HIS A 14 -1.904 -1.231 9.104 1.00 0.00 N ATOM 235 CA HIS A 14 -2.455 -2.402 9.843 1.00 0.00 C ATOM 236 C HIS A 14 -3.429 -3.158 8.944 1.00 0.00 C ATOM 237 O HIS A 14 -3.806 -4.280 9.218 1.00 0.00 O ATOM 238 CB HIS A 14 -3.182 -1.807 11.046 1.00 0.00 C ATOM 239 CG HIS A 14 -2.179 -1.444 12.106 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.027 -0.732 11.817 1.00 0.00 N ATOM 241 CD2 HIS A 14 -2.142 -1.688 13.456 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.349 -0.573 12.969 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.984 -1.137 13.999 1.00 0.00 N ATOM 0 H HIS A 14 -2.399 -0.351 9.248 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.683 -3.107 10.151 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.745 -0.924 10.744 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.902 -2.524 11.441 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.896 -2.225 14.012 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.594 -0.053 13.050 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.685 -1.160 14.974 1.00 0.00 H new ATOM 251 N TYR A 15 -3.812 -2.560 7.854 1.00 0.00 N ATOM 252 CA TYR A 15 -4.732 -3.251 6.910 1.00 0.00 C ATOM 253 C TYR A 15 -3.906 -4.102 5.940 1.00 0.00 C ATOM 254 O TYR A 15 -4.435 -4.892 5.183 1.00 0.00 O ATOM 255 CB TYR A 15 -5.482 -2.140 6.166 1.00 0.00 C ATOM 256 CG TYR A 15 -4.509 -1.085 5.695 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.708 -1.321 4.573 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.409 0.130 6.386 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.805 -0.342 4.139 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.506 1.108 5.952 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.705 0.873 4.830 1.00 0.00 C ATOM 262 OH TYR A 15 -1.814 1.837 4.404 1.00 0.00 O ATOM 0 H TYR A 15 -3.528 -1.621 7.574 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.432 -3.915 7.417 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.017 -2.559 5.314 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.228 -1.691 6.822 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.786 -2.258 4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.028 0.312 7.252 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.186 -0.523 3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.428 2.045 6.484 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.272 2.701 4.343 1.00 0.00 H new ATOM 272 N CYS A 16 -2.605 -3.950 5.967 1.00 0.00 N ATOM 273 CA CYS A 16 -1.735 -4.753 5.057 1.00 0.00 C ATOM 274 C CYS A 16 -0.301 -4.770 5.592 1.00 0.00 C ATOM 275 O CYS A 16 0.285 -3.738 5.850 1.00 0.00 O ATOM 276 CB CYS A 16 -1.797 -4.038 3.707 1.00 0.00 C ATOM 277 SG CYS A 16 -3.158 -4.716 2.726 1.00 0.00 S ATOM 0 H CYS A 16 -2.109 -3.304 6.581 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.062 -5.790 4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.941 -2.968 3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.854 -4.162 3.174 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.760 -3.752 2.095 1.00 0.00 H new ATOM 282 N ILE A 17 0.270 -5.931 5.766 1.00 0.00 N ATOM 283 CA ILE A 17 1.665 -5.997 6.291 1.00 0.00 C ATOM 284 C ILE A 17 2.668 -5.643 5.189 1.00 0.00 C ATOM 285 O ILE A 17 3.475 -4.747 5.339 1.00 0.00 O ATOM 286 CB ILE A 17 1.852 -7.443 6.749 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.035 -7.682 8.021 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.333 -7.698 7.040 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.650 -6.892 9.178 1.00 0.00 C ATOM 0 H ILE A 17 -0.166 -6.832 5.569 1.00 0.00 H new ATOM 0 HA ILE A 17 1.831 -5.290 7.104 1.00 0.00 H new ATOM 0 HB ILE A 17 1.514 -8.120 5.965 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.001 -7.374 7.865 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.018 -8.745 8.261 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.467 -8.729 7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.917 -7.525 6.136 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.671 -7.022 7.825 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.069 -7.062 10.084 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.677 -7.221 9.338 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.644 -5.829 8.937 1.00 0.00 H new ATOM 301 N LYS A 18 2.627 -6.334 4.082 1.00 0.00 N ATOM 302 CA LYS A 18 3.584 -6.026 2.979 1.00 0.00 C ATOM 303 C LYS A 18 2.828 -5.540 1.737 1.00 0.00 C ATOM 304 O LYS A 18 2.746 -6.225 0.736 1.00 0.00 O ATOM 305 CB LYS A 18 4.307 -7.344 2.694 1.00 0.00 C ATOM 306 CG LYS A 18 3.312 -8.372 2.150 1.00 0.00 C ATOM 307 CD LYS A 18 3.708 -9.771 2.632 1.00 0.00 C ATOM 308 CE LYS A 18 5.204 -9.989 2.400 1.00 0.00 C ATOM 309 NZ LYS A 18 5.802 -10.032 3.763 1.00 0.00 N ATOM 0 H LYS A 18 1.975 -7.096 3.893 1.00 0.00 H new ATOM 0 HA LYS A 18 4.282 -5.234 3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.108 -7.182 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.771 -7.720 3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.304 -8.132 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.300 -8.341 1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.474 -9.882 3.691 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.133 -10.527 2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.389 -10.917 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.633 -9.182 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.778 -9.675 3.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.241 -9.438 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.805 -11.012 4.110 1.00 0.00 H new ATOM 323 N GLY A 19 2.278 -4.358 1.797 1.00 0.00 N ATOM 324 CA GLY A 19 1.531 -3.818 0.626 1.00 0.00 C ATOM 325 C GLY A 19 1.632 -2.291 0.623 1.00 0.00 C ATOM 326 O GLY A 19 2.025 -1.686 1.600 1.00 0.00 O ATOM 0 H GLY A 19 2.314 -3.742 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.940 -4.223 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.486 -4.125 0.673 1.00 0.00 H new ATOM 330 N ARG A 20 1.282 -1.661 -0.465 1.00 0.00 N ATOM 331 CA ARG A 20 1.362 -0.171 -0.521 1.00 0.00 C ATOM 332 C ARG A 20 -0.042 0.429 -0.651 1.00 0.00 C ATOM 333 O ARG A 20 -0.767 0.142 -1.583 1.00 0.00 O ATOM 334 CB ARG A 20 2.205 0.140 -1.761 1.00 0.00 C ATOM 335 CG ARG A 20 1.360 -0.044 -3.025 1.00 0.00 C ATOM 336 CD ARG A 20 2.257 0.068 -4.260 1.00 0.00 C ATOM 337 NE ARG A 20 1.496 -0.604 -5.349 1.00 0.00 N ATOM 338 CZ ARG A 20 2.128 -1.099 -6.378 1.00 0.00 C ATOM 339 NH1 ARG A 20 3.208 -1.809 -6.201 1.00 0.00 N ATOM 340 NH2 ARG A 20 1.679 -0.886 -7.585 1.00 0.00 N ATOM 0 H ARG A 20 0.945 -2.111 -1.316 1.00 0.00 H new ATOM 0 HA ARG A 20 1.803 0.253 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.580 1.162 -1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.074 -0.517 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.867 -1.016 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.575 0.711 -3.063 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.462 1.110 -4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.220 -0.416 -4.094 1.00 0.00 H new ATOM 0 HE ARG A 20 0.480 -0.678 -5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.559 -1.977 -5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.702 -2.196 -7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.834 -0.332 -7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.173 -1.273 -8.389 1.00 0.00 H new ATOM 354 N CYS A 21 -0.431 1.255 0.280 1.00 0.00 N ATOM 355 CA CYS A 21 -1.788 1.869 0.217 1.00 0.00 C ATOM 356 C CYS A 21 -1.690 3.337 -0.214 1.00 0.00 C ATOM 357 O CYS A 21 -0.943 4.111 0.349 1.00 0.00 O ATOM 358 CB CYS A 21 -2.331 1.760 1.642 1.00 0.00 C ATOM 359 SG CYS A 21 -3.779 2.832 1.834 1.00 0.00 S ATOM 0 H CYS A 21 0.133 1.532 1.083 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.435 1.373 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.601 0.727 1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.559 2.045 2.357 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.404 2.925 0.698 1.00 0.00 H new ATOM 364 N ARG A 22 -2.446 3.722 -1.205 1.00 0.00 N ATOM 365 CA ARG A 22 -2.407 5.139 -1.668 1.00 0.00 C ATOM 366 C ARG A 22 -3.542 5.931 -1.015 1.00 0.00 C ATOM 367 O ARG A 22 -4.702 5.733 -1.317 1.00 0.00 O ATOM 368 CB ARG A 22 -2.604 5.069 -3.184 1.00 0.00 C ATOM 369 CG ARG A 22 -1.688 6.088 -3.866 1.00 0.00 C ATOM 370 CD ARG A 22 -1.066 5.457 -5.113 1.00 0.00 C ATOM 371 NE ARG A 22 0.312 6.017 -5.181 1.00 0.00 N ATOM 372 CZ ARG A 22 0.619 6.884 -6.106 1.00 0.00 C ATOM 373 NH1 ARG A 22 -0.098 7.965 -6.252 1.00 0.00 N ATOM 374 NH2 ARG A 22 1.642 6.670 -6.888 1.00 0.00 N ATOM 0 H ARG A 22 -3.090 3.117 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.474 5.637 -1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.380 4.065 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.645 5.274 -3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.255 6.978 -4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.906 6.408 -3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.047 4.370 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.637 5.705 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 22 1.016 5.723 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.899 8.132 -5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.142 8.643 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.202 5.825 -6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.882 7.348 -7.611 1.00 0.00 H new ATOM 388 N PHE A 23 -3.220 6.822 -0.116 1.00 0.00 N ATOM 389 CA PHE A 23 -4.289 7.617 0.557 1.00 0.00 C ATOM 390 C PHE A 23 -4.389 9.012 -0.067 1.00 0.00 C ATOM 391 O PHE A 23 -3.494 9.824 0.059 1.00 0.00 O ATOM 392 CB PHE A 23 -3.849 7.712 2.018 1.00 0.00 C ATOM 393 CG PHE A 23 -5.060 7.923 2.895 1.00 0.00 C ATOM 394 CD1 PHE A 23 -5.932 8.987 2.637 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.312 7.055 3.964 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.056 9.184 3.448 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.435 7.252 4.776 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.308 8.316 4.517 1.00 0.00 C ATOM 0 H PHE A 23 -2.267 7.034 0.181 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.271 7.156 0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.328 6.801 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.147 8.536 2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.738 9.656 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.640 6.233 4.162 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.728 10.005 3.249 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.628 6.584 5.602 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.176 8.467 5.142 1.00 0.00 H new ATOM 408 N VAL A 24 -5.474 9.296 -0.734 1.00 0.00 N ATOM 409 CA VAL A 24 -5.631 10.641 -1.362 1.00 0.00 C ATOM 410 C VAL A 24 -6.251 11.619 -0.359 1.00 0.00 C ATOM 411 O VAL A 24 -7.360 11.428 0.104 1.00 0.00 O ATOM 412 CB VAL A 24 -6.568 10.423 -2.551 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.469 11.616 -3.503 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.165 9.146 -3.295 1.00 0.00 C ATOM 0 H VAL A 24 -6.257 8.658 -0.872 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.677 11.065 -1.674 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.592 10.326 -2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.137 11.461 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.756 12.526 -2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.444 11.712 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.834 8.992 -4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.140 9.242 -3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.234 8.294 -2.619 1.00 0.00 H new ATOM 424 N VAL A 25 -5.539 12.664 -0.020 1.00 0.00 N ATOM 425 CA VAL A 25 -6.078 13.658 0.955 1.00 0.00 C ATOM 426 C VAL A 25 -7.125 14.550 0.285 1.00 0.00 C ATOM 427 O VAL A 25 -8.294 14.497 0.613 1.00 0.00 O ATOM 428 CB VAL A 25 -4.866 14.484 1.387 1.00 0.00 C ATOM 429 CG1 VAL A 25 -5.250 15.375 2.569 1.00 0.00 C ATOM 430 CG2 VAL A 25 -3.733 13.546 1.804 1.00 0.00 C ATOM 0 H VAL A 25 -4.606 12.871 -0.377 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.570 13.179 1.802 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.536 15.106 0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.386 15.964 2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.058 16.044 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.580 14.753 3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.869 14.134 2.112 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.063 12.924 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.458 12.911 0.962 1.00 0.00 H new ATOM 440 N ALA A 26 -6.716 15.371 -0.650 1.00 0.00 N ATOM 441 CA ALA A 26 -7.694 16.263 -1.341 1.00 0.00 C ATOM 442 C ALA A 26 -8.978 15.486 -1.633 1.00 0.00 C ATOM 443 O ALA A 26 -10.067 15.912 -1.305 1.00 0.00 O ATOM 444 CB ALA A 26 -7.007 16.675 -2.642 1.00 0.00 C ATOM 0 H ALA A 26 -5.750 15.461 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.969 17.130 -0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.665 17.334 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.079 17.198 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.786 15.787 -3.234 1.00 0.00 H new ATOM 450 N GLU A 27 -8.849 14.334 -2.228 1.00 0.00 N ATOM 451 CA GLU A 27 -10.048 13.505 -2.526 1.00 0.00 C ATOM 452 C GLU A 27 -10.059 12.292 -1.595 1.00 0.00 C ATOM 453 O GLU A 27 -9.494 11.263 -1.906 1.00 0.00 O ATOM 454 CB GLU A 27 -9.883 13.071 -3.983 1.00 0.00 C ATOM 455 CG GLU A 27 -11.170 13.367 -4.754 1.00 0.00 C ATOM 456 CD GLU A 27 -10.996 12.952 -6.217 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.169 12.093 -6.473 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.691 13.502 -7.054 1.00 0.00 O ATOM 0 H GLU A 27 -7.960 13.929 -2.522 1.00 0.00 H new ATOM 0 HA GLU A 27 -10.985 14.042 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.045 13.599 -4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.654 12.007 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.006 12.827 -4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.408 14.429 -4.692 1.00 0.00 H new ATOM 465 N GLN A 28 -10.681 12.418 -0.451 1.00 0.00 N ATOM 466 CA GLN A 28 -10.723 11.287 0.526 1.00 0.00 C ATOM 467 C GLN A 28 -10.815 9.941 -0.199 1.00 0.00 C ATOM 468 O GLN A 28 -11.888 9.462 -0.507 1.00 0.00 O ATOM 469 CB GLN A 28 -11.981 11.533 1.360 1.00 0.00 C ATOM 470 CG GLN A 28 -11.595 12.223 2.671 1.00 0.00 C ATOM 471 CD GLN A 28 -12.762 13.086 3.157 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.654 13.407 2.398 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.793 13.477 4.403 1.00 0.00 N ATOM 0 H GLN A 28 -11.166 13.263 -0.149 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.822 11.246 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.684 12.153 0.803 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.484 10.588 1.568 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.341 11.478 3.425 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.709 12.841 2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.044 13.208 5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.566 14.052 4.738 1.00 0.00 H new ATOM 482 N THR A 29 -9.694 9.330 -0.474 1.00 0.00 N ATOM 483 CA THR A 29 -9.717 8.015 -1.179 1.00 0.00 C ATOM 484 C THR A 29 -8.604 7.106 -0.648 1.00 0.00 C ATOM 485 O THR A 29 -7.571 6.961 -1.271 1.00 0.00 O ATOM 486 CB THR A 29 -9.478 8.351 -2.652 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.480 9.252 -3.099 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.533 7.068 -3.484 1.00 0.00 C ATOM 0 H THR A 29 -8.766 9.683 -0.242 1.00 0.00 H new ATOM 0 HA THR A 29 -10.657 7.484 -1.028 1.00 0.00 H new ATOM 0 HB THR A 29 -8.498 8.813 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.188 10.173 -2.936 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.363 7.307 -4.534 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.763 6.378 -3.140 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.513 6.604 -3.372 1.00 0.00 H new ATOM 496 N PRO A 30 -8.859 6.524 0.491 1.00 0.00 N ATOM 497 CA PRO A 30 -7.871 5.616 1.121 1.00 0.00 C ATOM 498 C PRO A 30 -7.847 4.266 0.396 1.00 0.00 C ATOM 499 O PRO A 30 -8.457 3.309 0.829 1.00 0.00 O ATOM 500 CB PRO A 30 -8.392 5.453 2.544 1.00 0.00 C ATOM 501 CG PRO A 30 -9.862 5.724 2.456 1.00 0.00 C ATOM 502 CD PRO A 30 -10.079 6.660 1.295 1.00 0.00 C ATOM 0 HA PRO A 30 -6.852 6.001 1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.198 4.449 2.922 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.903 6.150 3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.415 4.796 2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.226 6.170 3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.966 6.386 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.222 7.687 1.632 1.00 0.00 H new ATOM 510 N SER A 31 -7.140 4.179 -0.698 1.00 0.00 N ATOM 511 CA SER A 31 -7.075 2.887 -1.441 1.00 0.00 C ATOM 512 C SER A 31 -5.901 2.053 -0.923 1.00 0.00 C ATOM 513 O SER A 31 -4.828 2.564 -0.680 1.00 0.00 O ATOM 514 CB SER A 31 -6.855 3.281 -2.901 1.00 0.00 C ATOM 515 OG SER A 31 -5.866 4.300 -2.969 1.00 0.00 O ATOM 0 H SER A 31 -6.606 4.944 -1.109 1.00 0.00 H new ATOM 0 HA SER A 31 -7.976 2.286 -1.318 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.540 2.413 -3.480 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.788 3.635 -3.339 1.00 0.00 H new ATOM 0 HG SER A 31 -5.304 4.265 -2.167 1.00 0.00 H new ATOM 521 N CYS A 32 -6.094 0.774 -0.746 1.00 0.00 N ATOM 522 CA CYS A 32 -4.981 -0.077 -0.235 1.00 0.00 C ATOM 523 C CYS A 32 -4.553 -1.099 -1.292 1.00 0.00 C ATOM 524 O CYS A 32 -5.366 -1.799 -1.862 1.00 0.00 O ATOM 525 CB CYS A 32 -5.552 -0.786 0.994 1.00 0.00 C ATOM 526 SG CYS A 32 -4.416 -2.094 1.515 1.00 0.00 S ATOM 0 H CYS A 32 -6.969 0.284 -0.932 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.097 0.513 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.698 -0.072 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.529 -1.209 0.762 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.632 -1.642 2.448 1.00 0.00 H new ATOM 531 N VAL A 33 -3.277 -1.193 -1.547 1.00 0.00 N ATOM 532 CA VAL A 33 -2.780 -2.172 -2.555 1.00 0.00 C ATOM 533 C VAL A 33 -1.733 -3.085 -1.911 1.00 0.00 C ATOM 534 O VAL A 33 -1.140 -2.748 -0.906 1.00 0.00 O ATOM 535 CB VAL A 33 -2.152 -1.325 -3.662 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.954 -2.182 -4.914 1.00 0.00 C ATOM 537 CG2 VAL A 33 -3.077 -0.151 -3.993 1.00 0.00 C ATOM 0 H VAL A 33 -2.554 -0.631 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.572 -2.812 -2.943 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.187 -0.947 -3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.506 -1.577 -5.702 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.296 -3.019 -4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.919 -2.561 -5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.630 0.453 -4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.041 -0.531 -4.330 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.219 0.462 -3.103 1.00 0.00 H new ATOM 547 N CYS A 34 -1.503 -4.238 -2.475 1.00 0.00 N ATOM 548 CA CYS A 34 -0.497 -5.165 -1.880 1.00 0.00 C ATOM 549 C CYS A 34 0.740 -5.264 -2.777 1.00 0.00 C ATOM 550 O CYS A 34 0.701 -4.926 -3.944 1.00 0.00 O ATOM 551 CB CYS A 34 -1.203 -6.517 -1.794 1.00 0.00 C ATOM 552 SG CYS A 34 -2.853 -6.297 -1.079 1.00 0.00 S ATOM 0 H CYS A 34 -1.965 -4.578 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.152 -4.820 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.282 -6.961 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.619 -7.205 -1.182 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.815 -6.570 0.191 1.00 0.00 H new ATOM 557 N ASP A 35 1.837 -5.726 -2.241 1.00 0.00 N ATOM 558 CA ASP A 35 3.075 -5.848 -3.063 1.00 0.00 C ATOM 559 C ASP A 35 2.846 -6.818 -4.225 1.00 0.00 C ATOM 560 O ASP A 35 2.530 -7.974 -4.030 1.00 0.00 O ATOM 561 CB ASP A 35 4.132 -6.400 -2.106 1.00 0.00 C ATOM 562 CG ASP A 35 5.079 -5.275 -1.686 1.00 0.00 C ATOM 563 OD1 ASP A 35 4.866 -4.155 -2.121 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.001 -5.551 -0.937 1.00 0.00 O ATOM 0 H ASP A 35 1.930 -6.024 -1.270 1.00 0.00 H new ATOM 0 HA ASP A 35 3.376 -4.896 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.652 -6.832 -1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.693 -7.200 -2.589 1.00 0.00 H new ATOM 569 N GLU A 36 3.003 -6.357 -5.436 1.00 0.00 N ATOM 570 CA GLU A 36 2.795 -7.257 -6.606 1.00 0.00 C ATOM 571 C GLU A 36 3.492 -8.600 -6.370 1.00 0.00 C ATOM 572 O GLU A 36 2.944 -9.650 -6.639 1.00 0.00 O ATOM 573 CB GLU A 36 3.429 -6.523 -7.789 1.00 0.00 C ATOM 574 CG GLU A 36 4.923 -6.325 -7.524 1.00 0.00 C ATOM 575 CD GLU A 36 5.500 -5.350 -8.553 1.00 0.00 C ATOM 576 OE1 GLU A 36 5.103 -5.431 -9.704 1.00 0.00 O ATOM 577 OE2 GLU A 36 6.328 -4.539 -8.172 1.00 0.00 O ATOM 0 H GLU A 36 3.266 -5.398 -5.666 1.00 0.00 H new ATOM 0 HA GLU A 36 1.741 -7.473 -6.779 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.284 -7.095 -8.706 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.943 -5.558 -7.935 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.076 -5.939 -6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.443 -7.281 -7.582 1.00 0.00 H new ATOM 584 N GLY A 37 4.696 -8.573 -5.867 1.00 0.00 N ATOM 585 CA GLY A 37 5.427 -9.845 -5.613 1.00 0.00 C ATOM 586 C GLY A 37 5.126 -10.333 -4.194 1.00 0.00 C ATOM 587 O GLY A 37 6.015 -10.694 -3.449 1.00 0.00 O ATOM 0 H GLY A 37 5.205 -7.724 -5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.127 -10.600 -6.340 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.499 -9.691 -5.736 1.00 0.00 H new ATOM 591 N TYR A 38 3.878 -10.345 -3.814 1.00 0.00 N ATOM 592 CA TYR A 38 3.522 -10.808 -2.441 1.00 0.00 C ATOM 593 C TYR A 38 2.524 -11.974 -2.511 1.00 0.00 C ATOM 594 O TYR A 38 2.056 -12.340 -3.570 1.00 0.00 O ATOM 595 CB TYR A 38 2.911 -9.574 -1.754 1.00 0.00 C ATOM 596 CG TYR A 38 1.401 -9.577 -1.878 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.796 -9.688 -3.137 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.611 -9.474 -0.730 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.600 -9.693 -3.244 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.785 -9.481 -0.837 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.391 -9.590 -2.094 1.00 0.00 C ATOM 602 OH TYR A 38 -2.767 -9.598 -2.200 1.00 0.00 O ATOM 0 H TYR A 38 3.090 -10.055 -4.393 1.00 0.00 H new ATOM 0 HA TYR A 38 4.383 -11.184 -1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.193 -9.562 -0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.315 -8.666 -2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.406 -9.770 -4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.077 -9.389 0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.067 -9.776 -4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.395 -9.402 0.051 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.120 -8.721 -1.943 1.00 0.00 H new ATOM 612 N ILE A 39 2.195 -12.554 -1.388 1.00 0.00 N ATOM 613 CA ILE A 39 1.228 -13.692 -1.391 1.00 0.00 C ATOM 614 C ILE A 39 0.449 -13.731 -0.073 1.00 0.00 C ATOM 615 O ILE A 39 1.021 -13.694 1.000 1.00 0.00 O ATOM 616 CB ILE A 39 2.092 -14.945 -1.540 1.00 0.00 C ATOM 617 CG1 ILE A 39 3.105 -14.733 -2.666 1.00 0.00 C ATOM 618 CG2 ILE A 39 1.202 -16.143 -1.876 1.00 0.00 C ATOM 619 CD1 ILE A 39 3.816 -16.053 -2.969 1.00 0.00 C ATOM 0 H ILE A 39 2.553 -12.290 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 39 0.492 -13.605 -2.191 1.00 0.00 H new ATOM 0 HB ILE A 39 2.619 -15.135 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.600 -14.367 -3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.832 -13.974 -2.377 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.818 -17.036 -1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.478 -16.295 -1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.674 -15.953 -2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.538 -15.902 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.334 -16.400 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.083 -16.799 -3.276 1.00 0.00 H new ATOM 631 N GLY A 40 -0.854 -13.810 -0.143 1.00 0.00 N ATOM 632 CA GLY A 40 -1.666 -13.856 1.107 1.00 0.00 C ATOM 633 C GLY A 40 -2.777 -12.807 1.040 1.00 0.00 C ATOM 634 O GLY A 40 -2.698 -11.849 0.297 1.00 0.00 O ATOM 0 H GLY A 40 -1.390 -13.845 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.097 -14.849 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.030 -13.671 1.972 1.00 0.00 H new ATOM 638 N ALA A 41 -3.815 -12.980 1.815 1.00 0.00 N ATOM 639 CA ALA A 41 -4.934 -11.992 1.798 1.00 0.00 C ATOM 640 C ALA A 41 -4.518 -10.711 2.527 1.00 0.00 C ATOM 641 O ALA A 41 -4.730 -9.615 2.044 1.00 0.00 O ATOM 642 CB ALA A 41 -6.081 -12.681 2.539 1.00 0.00 C ATOM 0 H ALA A 41 -3.937 -13.762 2.459 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.217 -11.705 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.945 -12.017 2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.349 -13.601 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.768 -12.916 3.556 1.00 0.00 H new ATOM 648 N ARG A 42 -3.926 -10.837 3.683 1.00 0.00 N ATOM 649 CA ARG A 42 -3.495 -9.624 4.436 1.00 0.00 C ATOM 650 C ARG A 42 -2.070 -9.239 4.032 1.00 0.00 C ATOM 651 O ARG A 42 -1.453 -8.376 4.629 1.00 0.00 O ATOM 652 CB ARG A 42 -3.544 -10.031 5.910 1.00 0.00 C ATOM 653 CG ARG A 42 -4.914 -9.676 6.491 1.00 0.00 C ATOM 654 CD ARG A 42 -4.812 -9.565 8.014 1.00 0.00 C ATOM 655 NE ARG A 42 -5.919 -10.413 8.537 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.212 -10.392 9.809 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.276 -10.591 10.697 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.439 -10.171 10.193 1.00 0.00 N ATOM 0 H ARG A 42 -3.722 -11.726 4.139 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.130 -8.762 4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.361 -11.101 6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.758 -9.520 6.466 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.266 -8.734 6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.644 -10.439 6.220 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.844 -9.915 8.371 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.918 -8.531 8.342 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.448 -11.010 7.901 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.316 -10.763 10.397 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.504 -10.575 11.691 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.170 -10.014 9.499 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.667 -10.155 11.187 1.00 0.00 H new ATOM 672 N CYS A 43 -1.545 -9.872 3.018 1.00 0.00 N ATOM 673 CA CYS A 43 -0.162 -9.547 2.564 1.00 0.00 C ATOM 674 C CYS A 43 0.852 -9.972 3.629 1.00 0.00 C ATOM 675 O CYS A 43 1.566 -9.158 4.177 1.00 0.00 O ATOM 676 CB CYS A 43 -0.138 -8.024 2.376 1.00 0.00 C ATOM 677 SG CYS A 43 -1.680 -7.461 1.606 1.00 0.00 S ATOM 0 H CYS A 43 -2.015 -10.602 2.483 1.00 0.00 H new ATOM 0 HA CYS A 43 0.099 -10.068 1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.005 -7.534 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.711 -7.741 1.754 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.076 -6.364 2.180 1.00 0.00 H new ATOM 682 N GLU A 44 0.916 -11.241 3.933 1.00 0.00 N ATOM 683 CA GLU A 44 1.880 -11.711 4.972 1.00 0.00 C ATOM 684 C GLU A 44 3.063 -12.444 4.330 1.00 0.00 C ATOM 685 O GLU A 44 4.195 -12.291 4.744 1.00 0.00 O ATOM 686 CB GLU A 44 1.074 -12.667 5.851 1.00 0.00 C ATOM 687 CG GLU A 44 1.848 -12.952 7.141 1.00 0.00 C ATOM 688 CD GLU A 44 1.352 -14.261 7.755 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.208 -14.609 7.516 1.00 0.00 O ATOM 690 OE2 GLU A 44 2.125 -14.894 8.455 1.00 0.00 O ATOM 0 H GLU A 44 0.344 -11.971 3.508 1.00 0.00 H new ATOM 0 HA GLU A 44 2.302 -10.881 5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.103 -12.230 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.884 -13.597 5.316 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.915 -13.018 6.930 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.713 -12.133 7.847 1.00 0.00 H new ATOM 697 N ARG A 45 2.813 -13.246 3.331 1.00 0.00 N ATOM 698 CA ARG A 45 3.931 -13.990 2.679 1.00 0.00 C ATOM 699 C ARG A 45 4.609 -13.117 1.619 1.00 0.00 C ATOM 700 O ARG A 45 3.991 -12.264 1.013 1.00 0.00 O ATOM 701 CB ARG A 45 3.273 -15.210 2.034 1.00 0.00 C ATOM 702 CG ARG A 45 3.729 -16.478 2.759 1.00 0.00 C ATOM 703 CD ARG A 45 2.809 -17.642 2.384 1.00 0.00 C ATOM 704 NE ARG A 45 3.711 -18.667 1.789 1.00 0.00 N ATOM 705 CZ ARG A 45 4.038 -19.728 2.475 1.00 0.00 C ATOM 706 NH1 ARG A 45 4.633 -19.600 3.630 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.772 -20.916 2.007 1.00 0.00 N ATOM 0 H ARG A 45 1.887 -13.419 2.939 1.00 0.00 H new ATOM 0 HA ARG A 45 4.706 -14.274 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.188 -15.120 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.540 -15.265 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.758 -16.713 2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.711 -16.319 3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.290 -18.033 3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.044 -17.328 1.673 1.00 0.00 H new ATOM 0 HE ARG A 45 4.074 -18.540 0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.842 -18.671 3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.889 -20.429 4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.308 -21.016 1.104 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.028 -21.745 2.544 1.00 0.00 H new ATOM 721 N VAL A 46 5.879 -13.325 1.392 1.00 0.00 N ATOM 722 CA VAL A 46 6.601 -12.508 0.372 1.00 0.00 C ATOM 723 C VAL A 46 7.231 -13.418 -0.686 1.00 0.00 C ATOM 724 O VAL A 46 7.642 -14.525 -0.401 1.00 0.00 O ATOM 725 CB VAL A 46 7.686 -11.767 1.154 1.00 0.00 C ATOM 726 CG1 VAL A 46 8.435 -12.754 2.049 1.00 0.00 C ATOM 727 CG2 VAL A 46 8.669 -11.124 0.172 1.00 0.00 C ATOM 0 H VAL A 46 6.448 -14.025 1.868 1.00 0.00 H new ATOM 0 HA VAL A 46 5.936 -11.823 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 46 7.227 -10.995 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.208 -12.225 2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.736 -13.215 2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.896 -13.526 1.433 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.444 -10.595 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 46 9.128 -11.898 -0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.136 -10.420 -0.468 1.00 0.00 H new