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 35:sc= 1.04 USER MOD Set 1.2: A 34 CYS SG : rot -110:sc= 0.0699! USER MOD Set 1.3: A 38 TYR OH : rot -112:sc= 0.207 USER MOD Set 1.4: A 43 CYS SG : rot 117:sc= -1.23! USER MOD Set 2.1: A 8 CYS SG : rot -104:sc= 0.757 USER MOD Set 2.2: A 15 TYR OH : rot 153:sc= -3.36! USER MOD Set 2.3: A 21 CYS SG : rot 32:sc= 0.825 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.365 K(o=-0.36,f=-2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= -0.115 (180deg=-1.47!) USER MOD Single : A 14 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.013) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0.00124 (180deg=0) USER MOD Single : A 28 GLN : amide:sc=-0.00699 X(o=-0.007,f=0.11) USER MOD Single : A 29 THR OG1 : rot 78:sc= 0.118 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 41:sc= 0.454 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.562 12.844 -3.899 1.00 0.00 N ATOM 74 CA PHE A 5 -1.372 12.346 -2.750 1.00 0.00 C ATOM 75 C PHE A 5 -0.473 12.111 -1.531 1.00 0.00 C ATOM 76 O PHE A 5 0.552 12.745 -1.373 1.00 0.00 O ATOM 77 CB PHE A 5 -1.974 11.026 -3.233 1.00 0.00 C ATOM 78 CG PHE A 5 -2.699 11.254 -4.538 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.972 11.835 -4.540 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.097 10.884 -5.747 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.644 12.047 -5.749 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.769 11.095 -6.957 1.00 0.00 C ATOM 83 CZ PHE A 5 -4.043 11.676 -6.958 1.00 0.00 C ATOM 0 HA PHE A 5 -2.140 13.058 -2.447 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.188 10.282 -3.366 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.663 10.632 -2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.436 12.120 -3.608 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.114 10.436 -5.746 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.626 12.497 -5.750 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.305 10.810 -7.889 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.562 11.838 -7.891 1.00 0.00 H new ATOM 93 N SER A 6 -0.848 11.206 -0.670 1.00 0.00 N ATOM 94 CA SER A 6 -0.014 10.933 0.536 1.00 0.00 C ATOM 95 C SER A 6 0.224 9.428 0.690 1.00 0.00 C ATOM 96 O SER A 6 -0.698 8.635 0.642 1.00 0.00 O ATOM 97 CB SER A 6 -0.831 11.470 1.710 1.00 0.00 C ATOM 98 OG SER A 6 -0.738 12.889 1.736 1.00 0.00 O ATOM 0 H SER A 6 -1.695 10.643 -0.748 1.00 0.00 H new ATOM 0 HA SER A 6 0.968 11.402 0.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.873 11.164 1.614 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.461 11.052 2.647 1.00 0.00 H new ATOM 0 HG SER A 6 -1.262 13.237 2.487 1.00 0.00 H new ATOM 104 N ARG A 7 1.453 9.029 0.874 1.00 0.00 N ATOM 105 CA ARG A 7 1.753 7.577 1.032 1.00 0.00 C ATOM 106 C ARG A 7 1.564 7.154 2.491 1.00 0.00 C ATOM 107 O ARG A 7 1.740 7.938 3.402 1.00 0.00 O ATOM 108 CB ARG A 7 3.216 7.427 0.614 1.00 0.00 C ATOM 109 CG ARG A 7 3.314 6.463 -0.570 1.00 0.00 C ATOM 110 CD ARG A 7 4.245 7.051 -1.633 1.00 0.00 C ATOM 111 NE ARG A 7 5.084 5.906 -2.084 1.00 0.00 N ATOM 112 CZ ARG A 7 6.383 6.024 -2.123 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.929 7.033 -2.746 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.137 5.134 -1.538 1.00 0.00 N ATOM 0 H ARG A 7 2.263 9.646 0.922 1.00 0.00 H new ATOM 0 HA ARG A 7 1.092 6.951 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.628 8.398 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.807 7.054 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.692 5.497 -0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.325 6.289 -0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.679 7.477 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.859 7.852 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 7 4.643 5.029 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.340 7.730 -3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.944 7.125 -2.776 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.711 4.346 -1.050 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.152 5.226 -1.569 1.00 0.00 H new ATOM 128 N CYS A 8 1.206 5.919 2.720 1.00 0.00 N ATOM 129 CA CYS A 8 1.004 5.448 4.121 1.00 0.00 C ATOM 130 C CYS A 8 2.317 4.900 4.690 1.00 0.00 C ATOM 131 O CYS A 8 2.873 3.955 4.166 1.00 0.00 O ATOM 132 CB CYS A 8 -0.040 4.337 4.018 1.00 0.00 C ATOM 133 SG CYS A 8 -1.496 4.783 4.995 1.00 0.00 S ATOM 0 H CYS A 8 1.045 5.216 1.998 1.00 0.00 H new ATOM 0 HA CYS A 8 0.681 6.251 4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.321 4.183 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.378 3.397 4.377 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.502 4.100 6.101 1.00 0.00 H new ATOM 138 N PRO A 9 2.770 5.513 5.752 1.00 0.00 N ATOM 139 CA PRO A 9 4.030 5.078 6.403 1.00 0.00 C ATOM 140 C PRO A 9 3.820 3.755 7.144 1.00 0.00 C ATOM 141 O PRO A 9 2.718 3.253 7.240 1.00 0.00 O ATOM 142 CB PRO A 9 4.336 6.209 7.382 1.00 0.00 C ATOM 143 CG PRO A 9 3.012 6.842 7.667 1.00 0.00 C ATOM 144 CD PRO A 9 2.158 6.655 6.440 1.00 0.00 C ATOM 0 HA PRO A 9 4.840 4.903 5.695 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.796 5.828 8.294 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.032 6.928 6.950 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.544 6.380 8.536 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.132 7.901 7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.120 6.453 6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.160 7.546 5.813 1.00 0.00 H new ATOM 152 N LYS A 10 4.870 3.182 7.666 1.00 0.00 N ATOM 153 CA LYS A 10 4.731 1.890 8.397 1.00 0.00 C ATOM 154 C LYS A 10 3.918 2.088 9.681 1.00 0.00 C ATOM 155 O LYS A 10 3.309 1.166 10.187 1.00 0.00 O ATOM 156 CB LYS A 10 6.163 1.468 8.730 1.00 0.00 C ATOM 157 CG LYS A 10 6.949 1.260 7.433 1.00 0.00 C ATOM 158 CD LYS A 10 8.426 1.032 7.762 1.00 0.00 C ATOM 159 CE LYS A 10 9.106 0.320 6.591 1.00 0.00 C ATOM 160 NZ LYS A 10 9.330 -1.074 7.067 1.00 0.00 N ATOM 0 H LYS A 10 5.819 3.553 7.618 1.00 0.00 H new ATOM 0 HA LYS A 10 4.209 1.137 7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.645 2.231 9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.156 0.548 9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.551 0.405 6.887 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.840 2.130 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.917 1.985 7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.519 0.434 8.669 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.478 0.337 5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.047 0.803 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.794 -1.626 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.936 -1.059 7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.416 -1.511 7.304 1.00 0.00 H new ATOM 174 N GLN A 11 3.904 3.280 10.211 1.00 0.00 N ATOM 175 CA GLN A 11 3.131 3.530 11.461 1.00 0.00 C ATOM 176 C GLN A 11 1.633 3.332 11.208 1.00 0.00 C ATOM 177 O GLN A 11 0.840 3.291 12.127 1.00 0.00 O ATOM 178 CB GLN A 11 3.423 4.986 11.825 1.00 0.00 C ATOM 179 CG GLN A 11 4.748 5.065 12.586 1.00 0.00 C ATOM 180 CD GLN A 11 4.482 5.486 14.033 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.504 6.151 14.314 1.00 0.00 O ATOM 182 NE2 GLN A 11 5.317 5.125 14.969 1.00 0.00 N ATOM 0 H GLN A 11 4.394 4.091 9.833 1.00 0.00 H new ATOM 0 HA GLN A 11 3.411 2.845 12.261 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.473 5.595 10.922 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.615 5.388 12.437 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.250 4.098 12.564 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.414 5.781 12.104 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.138 4.567 14.733 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.149 5.401 15.936 1.00 0.00 H new ATOM 191 N TYR A 12 1.242 3.209 9.969 1.00 0.00 N ATOM 192 CA TYR A 12 -0.205 3.014 9.661 1.00 0.00 C ATOM 193 C TYR A 12 -0.391 1.811 8.732 1.00 0.00 C ATOM 194 O TYR A 12 -1.458 1.586 8.198 1.00 0.00 O ATOM 195 CB TYR A 12 -0.637 4.303 8.962 1.00 0.00 C ATOM 196 CG TYR A 12 -1.066 5.318 9.995 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.174 5.060 10.811 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.356 6.516 10.135 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.571 6.001 11.769 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.754 7.457 11.093 1.00 0.00 C ATOM 201 CZ TYR A 12 -1.861 7.200 11.910 1.00 0.00 C ATOM 202 OH TYR A 12 -2.254 8.129 12.853 1.00 0.00 O ATOM 0 H TYR A 12 1.860 3.235 9.158 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.795 2.817 10.556 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.186 4.700 8.367 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.458 4.099 8.275 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.722 4.136 10.702 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.498 6.715 9.505 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.425 5.802 12.399 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.206 8.382 11.201 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.654 8.903 12.820 1.00 0.00 H new ATOM 212 N LYS A 13 0.640 1.035 8.536 1.00 0.00 N ATOM 213 CA LYS A 13 0.521 -0.152 7.641 1.00 0.00 C ATOM 214 C LYS A 13 -0.005 -1.356 8.426 1.00 0.00 C ATOM 215 O LYS A 13 0.502 -2.455 8.308 1.00 0.00 O ATOM 216 CB LYS A 13 1.943 -0.417 7.146 1.00 0.00 C ATOM 217 CG LYS A 13 2.195 0.377 5.862 1.00 0.00 C ATOM 218 CD LYS A 13 3.570 0.012 5.299 1.00 0.00 C ATOM 219 CE LYS A 13 4.337 1.293 4.958 1.00 0.00 C ATOM 220 NZ LYS A 13 5.664 0.827 4.468 1.00 0.00 N ATOM 0 H LYS A 13 1.559 1.171 8.956 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.173 0.019 6.818 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.665 -0.130 7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.082 -1.482 6.960 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.420 0.158 5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.146 1.446 6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.129 -0.576 6.027 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.458 -0.606 4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.817 1.874 4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.442 1.935 5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.395 1.517 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.887 -0.095 4.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.638 0.733 3.433 1.00 0.00 H new ATOM 234 N HIS A 14 -1.024 -1.168 9.215 1.00 0.00 N ATOM 235 CA HIS A 14 -1.572 -2.309 9.999 1.00 0.00 C ATOM 236 C HIS A 14 -2.587 -3.066 9.150 1.00 0.00 C ATOM 237 O HIS A 14 -2.958 -4.184 9.450 1.00 0.00 O ATOM 238 CB HIS A 14 -2.250 -1.673 11.212 1.00 0.00 C ATOM 239 CG HIS A 14 -1.211 -1.317 12.238 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.277 -0.149 12.981 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.074 -1.963 12.654 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.210 -0.129 13.800 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.557 -1.213 13.641 1.00 0.00 N ATOM 0 H HIS A 14 -1.500 -0.276 9.351 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.803 -3.021 10.300 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.798 -0.781 10.909 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.977 -2.364 11.639 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.278 -2.910 12.273 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.001 0.665 14.500 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.419 -1.441 14.137 1.00 0.00 H new ATOM 251 N TYR A 15 -3.016 -2.474 8.074 1.00 0.00 N ATOM 252 CA TYR A 15 -3.980 -3.170 7.180 1.00 0.00 C ATOM 253 C TYR A 15 -3.203 -3.968 6.128 1.00 0.00 C ATOM 254 O TYR A 15 -3.777 -4.640 5.295 1.00 0.00 O ATOM 255 CB TYR A 15 -4.814 -2.064 6.522 1.00 0.00 C ATOM 256 CG TYR A 15 -3.908 -0.969 6.009 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.066 -1.208 4.917 1.00 0.00 C ATOM 258 CD2 TYR A 15 -3.911 0.286 6.629 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.226 -0.192 4.445 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.069 1.302 6.159 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.228 1.063 5.067 1.00 0.00 C ATOM 262 OH TYR A 15 -1.398 2.064 4.603 1.00 0.00 O ATOM 0 H TYR A 15 -2.741 -1.539 7.774 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.620 -3.869 7.719 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.399 -2.478 5.701 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.522 -1.654 7.242 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.064 -2.176 4.438 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.563 0.471 7.470 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.577 -0.376 3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.069 2.269 6.639 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.789 2.937 4.814 1.00 0.00 H new ATOM 272 N CYS A 16 -1.894 -3.898 6.165 1.00 0.00 N ATOM 273 CA CYS A 16 -1.079 -4.654 5.171 1.00 0.00 C ATOM 274 C CYS A 16 0.353 -4.822 5.686 1.00 0.00 C ATOM 275 O CYS A 16 0.991 -3.870 6.091 1.00 0.00 O ATOM 276 CB CYS A 16 -1.099 -3.795 3.908 1.00 0.00 C ATOM 277 SG CYS A 16 -2.517 -4.259 2.884 1.00 0.00 S ATOM 0 H CYS A 16 -1.359 -3.351 6.839 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.471 -5.654 4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.159 -2.740 4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.173 -3.930 3.349 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.520 -4.574 3.649 1.00 0.00 H new ATOM 282 N ILE A 17 0.866 -6.022 5.677 1.00 0.00 N ATOM 283 CA ILE A 17 2.259 -6.238 6.170 1.00 0.00 C ATOM 284 C ILE A 17 3.261 -6.025 5.029 1.00 0.00 C ATOM 285 O ILE A 17 4.079 -5.127 5.073 1.00 0.00 O ATOM 286 CB ILE A 17 2.294 -7.687 6.661 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.014 -7.997 7.443 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.506 -7.889 7.574 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.145 -9.363 8.120 1.00 0.00 C ATOM 0 H ILE A 17 0.384 -6.860 5.351 1.00 0.00 H new ATOM 0 HA ILE A 17 2.529 -5.540 6.963 1.00 0.00 H new ATOM 0 HB ILE A 17 2.367 -8.355 5.803 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.837 -7.224 8.191 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.155 -7.993 6.771 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.530 -8.921 7.923 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.419 -7.672 7.020 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.433 -7.218 8.430 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.234 -9.582 8.676 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.302 -10.131 7.363 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.993 -9.350 8.804 1.00 0.00 H new ATOM 301 N LYS A 18 3.202 -6.835 4.006 1.00 0.00 N ATOM 302 CA LYS A 18 4.152 -6.660 2.866 1.00 0.00 C ATOM 303 C LYS A 18 3.443 -5.994 1.682 1.00 0.00 C ATOM 304 O LYS A 18 3.346 -6.550 0.604 1.00 0.00 O ATOM 305 CB LYS A 18 4.629 -8.069 2.494 1.00 0.00 C ATOM 306 CG LYS A 18 3.443 -9.034 2.446 1.00 0.00 C ATOM 307 CD LYS A 18 3.440 -9.900 3.708 1.00 0.00 C ATOM 308 CE LYS A 18 4.701 -10.765 3.735 1.00 0.00 C ATOM 309 NZ LYS A 18 5.041 -10.906 5.178 1.00 0.00 N ATOM 0 H LYS A 18 2.542 -7.606 3.909 1.00 0.00 H new ATOM 0 HA LYS A 18 4.991 -6.019 3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.129 -8.048 1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.361 -8.417 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.509 -8.476 2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.509 -9.664 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.400 -9.268 4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.552 -10.532 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.523 -11.737 3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.514 -10.295 3.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.967 -11.370 5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.079 -9.965 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.315 -11.481 5.651 1.00 0.00 H new ATOM 323 N GLY A 19 2.948 -4.802 1.879 1.00 0.00 N ATOM 324 CA GLY A 19 2.247 -4.090 0.775 1.00 0.00 C ATOM 325 C GLY A 19 2.210 -2.592 1.083 1.00 0.00 C ATOM 326 O GLY A 19 2.403 -2.176 2.208 1.00 0.00 O ATOM 0 H GLY A 19 3.000 -4.290 2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.760 -4.266 -0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.233 -4.475 0.664 1.00 0.00 H new ATOM 330 N ARG A 20 1.960 -1.777 0.095 1.00 0.00 N ATOM 331 CA ARG A 20 1.909 -0.306 0.340 1.00 0.00 C ATOM 332 C ARG A 20 0.462 0.187 0.271 1.00 0.00 C ATOM 333 O ARG A 20 -0.454 -0.584 0.068 1.00 0.00 O ATOM 334 CB ARG A 20 2.744 0.314 -0.781 1.00 0.00 C ATOM 335 CG ARG A 20 3.845 1.186 -0.175 1.00 0.00 C ATOM 336 CD ARG A 20 5.164 0.931 -0.909 1.00 0.00 C ATOM 337 NE ARG A 20 5.236 1.991 -1.949 1.00 0.00 N ATOM 338 CZ ARG A 20 4.856 1.733 -3.171 1.00 0.00 C ATOM 339 NH1 ARG A 20 5.471 0.816 -3.866 1.00 0.00 N ATOM 340 NH2 ARG A 20 3.859 2.392 -3.698 1.00 0.00 N ATOM 0 H ARG A 20 1.789 -2.064 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 20 2.291 -0.036 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.184 -0.470 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.109 0.913 -1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.572 2.239 -0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.958 0.962 0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.013 0.988 -0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.181 -0.063 -1.356 1.00 0.00 H new ATOM 0 HE ARG A 20 5.582 2.920 -1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.249 0.300 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.174 0.615 -4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.377 3.108 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.562 2.190 -4.653 1.00 0.00 H new ATOM 354 N CYS A 21 0.244 1.462 0.441 1.00 0.00 N ATOM 355 CA CYS A 21 -1.150 1.989 0.383 1.00 0.00 C ATOM 356 C CYS A 21 -1.140 3.497 0.123 1.00 0.00 C ATOM 357 O CYS A 21 -0.499 4.256 0.822 1.00 0.00 O ATOM 358 CB CYS A 21 -1.745 1.680 1.757 1.00 0.00 C ATOM 359 SG CYS A 21 -3.295 2.592 1.967 1.00 0.00 S ATOM 0 H CYS A 21 0.967 2.160 0.617 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.729 1.538 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.925 0.609 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.040 1.957 2.541 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.886 2.713 0.816 1.00 0.00 H new ATOM 364 N ARG A 22 -1.854 3.935 -0.877 1.00 0.00 N ATOM 365 CA ARG A 22 -1.897 5.395 -1.185 1.00 0.00 C ATOM 366 C ARG A 22 -3.230 5.984 -0.719 1.00 0.00 C ATOM 367 O ARG A 22 -4.281 5.634 -1.216 1.00 0.00 O ATOM 368 CB ARG A 22 -1.770 5.484 -2.706 1.00 0.00 C ATOM 369 CG ARG A 22 -0.497 4.766 -3.158 1.00 0.00 C ATOM 370 CD ARG A 22 -0.680 4.253 -4.587 1.00 0.00 C ATOM 371 NE ARG A 22 -0.910 5.475 -5.407 1.00 0.00 N ATOM 372 CZ ARG A 22 -1.767 5.450 -6.392 1.00 0.00 C ATOM 373 NH1 ARG A 22 -3.046 5.523 -6.147 1.00 0.00 N ATOM 374 NH2 ARG A 22 -1.343 5.350 -7.623 1.00 0.00 N ATOM 0 H ARG A 22 -2.411 3.345 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.107 5.952 -0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.642 5.033 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.741 6.528 -3.018 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.353 5.446 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.278 3.935 -2.487 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.201 3.709 -4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.524 3.567 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.398 6.332 -5.199 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.378 5.600 -5.185 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.715 5.503 -6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.343 5.291 -7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.012 5.330 -8.393 1.00 0.00 H new ATOM 388 N PHE A 23 -3.197 6.874 0.236 1.00 0.00 N ATOM 389 CA PHE A 23 -4.468 7.476 0.734 1.00 0.00 C ATOM 390 C PHE A 23 -4.686 8.859 0.115 1.00 0.00 C ATOM 391 O PHE A 23 -3.926 9.779 0.342 1.00 0.00 O ATOM 392 CB PHE A 23 -4.285 7.593 2.247 1.00 0.00 C ATOM 393 CG PHE A 23 -5.637 7.595 2.918 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.585 8.568 2.581 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.943 6.623 3.878 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.838 8.569 3.203 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.197 6.623 4.500 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.145 7.597 4.162 1.00 0.00 C ATOM 0 H PHE A 23 -2.348 7.210 0.692 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.336 6.872 0.470 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.685 6.762 2.617 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.745 8.509 2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.349 9.318 1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.211 5.873 4.139 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.569 9.320 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.433 5.873 5.240 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.113 7.598 4.641 1.00 0.00 H new ATOM 408 N VAL A 24 -5.724 9.014 -0.662 1.00 0.00 N ATOM 409 CA VAL A 24 -5.994 10.339 -1.288 1.00 0.00 C ATOM 410 C VAL A 24 -6.828 11.205 -0.340 1.00 0.00 C ATOM 411 O VAL A 24 -7.961 10.887 -0.028 1.00 0.00 O ATOM 412 CB VAL A 24 -6.779 10.026 -2.559 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.347 11.323 -3.141 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.851 9.372 -3.584 1.00 0.00 C ATOM 0 H VAL A 24 -6.396 8.281 -0.890 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.079 10.890 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.596 9.345 -2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.908 11.100 -4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -8.009 11.790 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.530 12.004 -3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.411 9.148 -4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.033 10.053 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.446 8.448 -3.171 1.00 0.00 H new ATOM 424 N VAL A 25 -6.271 12.295 0.119 1.00 0.00 N ATOM 425 CA VAL A 25 -7.018 13.189 1.051 1.00 0.00 C ATOM 426 C VAL A 25 -8.071 13.998 0.289 1.00 0.00 C ATOM 427 O VAL A 25 -9.253 13.884 0.547 1.00 0.00 O ATOM 428 CB VAL A 25 -5.957 14.114 1.646 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.547 14.867 2.839 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.760 13.282 2.112 1.00 0.00 C ATOM 0 H VAL A 25 -5.327 12.605 -0.113 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.550 12.628 1.820 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.633 14.828 0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.790 15.527 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.401 15.459 2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.871 14.153 3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.002 13.941 2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.086 12.568 2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.338 12.744 1.263 1.00 0.00 H new ATOM 440 N ALA A 26 -7.652 14.812 -0.647 1.00 0.00 N ATOM 441 CA ALA A 26 -8.637 15.623 -1.425 1.00 0.00 C ATOM 442 C ALA A 26 -9.856 14.765 -1.761 1.00 0.00 C ATOM 443 O ALA A 26 -10.957 15.030 -1.318 1.00 0.00 O ATOM 444 CB ALA A 26 -7.898 16.033 -2.699 1.00 0.00 C ATOM 0 H ALA A 26 -6.675 14.950 -0.905 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.995 16.491 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.558 16.634 -3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.016 16.617 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.592 15.141 -3.246 1.00 0.00 H new ATOM 450 N GLU A 27 -9.664 13.725 -2.522 1.00 0.00 N ATOM 451 CA GLU A 27 -10.803 12.832 -2.865 1.00 0.00 C ATOM 452 C GLU A 27 -10.757 11.599 -1.960 1.00 0.00 C ATOM 453 O GLU A 27 -10.081 10.635 -2.250 1.00 0.00 O ATOM 454 CB GLU A 27 -10.584 12.441 -4.326 1.00 0.00 C ATOM 455 CG GLU A 27 -11.940 12.269 -5.016 1.00 0.00 C ATOM 456 CD GLU A 27 -12.554 10.927 -4.611 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.943 10.799 -3.462 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.624 10.051 -5.457 1.00 0.00 O ATOM 0 H GLU A 27 -8.765 13.455 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.773 13.309 -2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.999 13.207 -4.835 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.014 11.514 -4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.607 13.085 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.817 12.313 -6.098 1.00 0.00 H new ATOM 465 N GLN A 28 -11.457 11.642 -0.854 1.00 0.00 N ATOM 466 CA GLN A 28 -11.453 10.490 0.100 1.00 0.00 C ATOM 467 C GLN A 28 -11.360 9.155 -0.646 1.00 0.00 C ATOM 468 O GLN A 28 -12.356 8.575 -1.027 1.00 0.00 O ATOM 469 CB GLN A 28 -12.783 10.594 0.850 1.00 0.00 C ATOM 470 CG GLN A 28 -13.941 10.594 -0.151 1.00 0.00 C ATOM 471 CD GLN A 28 -15.028 9.630 0.329 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.766 8.466 0.558 1.00 0.00 O ATOM 473 NE2 GLN A 28 -16.246 10.069 0.494 1.00 0.00 N ATOM 0 H GLN A 28 -12.036 12.432 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.595 10.525 0.771 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.888 9.758 1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.805 11.506 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -14.350 11.600 -0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.584 10.295 -1.137 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -16.466 11.046 0.302 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -16.978 9.435 0.815 1.00 0.00 H new ATOM 482 N THR A 29 -10.168 8.664 -0.851 1.00 0.00 N ATOM 483 CA THR A 29 -10.013 7.364 -1.568 1.00 0.00 C ATOM 484 C THR A 29 -8.813 6.592 -1.013 1.00 0.00 C ATOM 485 O THR A 29 -7.716 6.689 -1.528 1.00 0.00 O ATOM 486 CB THR A 29 -9.786 7.739 -3.034 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.010 8.186 -3.602 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.281 6.518 -3.804 1.00 0.00 C ATOM 0 H THR A 29 -9.297 9.104 -0.555 1.00 0.00 H new ATOM 0 HA THR A 29 -10.884 6.720 -1.447 1.00 0.00 H new ATOM 0 HB THR A 29 -9.044 8.535 -3.094 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.184 9.108 -3.320 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.120 6.787 -4.848 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.342 6.176 -3.368 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.020 5.719 -3.745 1.00 0.00 H new ATOM 496 N PRO A 30 -9.068 5.850 0.031 1.00 0.00 N ATOM 497 CA PRO A 30 -8.004 5.046 0.679 1.00 0.00 C ATOM 498 C PRO A 30 -7.695 3.793 -0.147 1.00 0.00 C ATOM 499 O PRO A 30 -8.380 2.794 -0.054 1.00 0.00 O ATOM 500 CB PRO A 30 -8.615 4.666 2.024 1.00 0.00 C ATOM 501 CG PRO A 30 -10.095 4.712 1.811 1.00 0.00 C ATOM 502 CD PRO A 30 -10.364 5.695 0.699 1.00 0.00 C ATOM 0 HA PRO A 30 -7.062 5.585 0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.293 3.672 2.336 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.308 5.361 2.806 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.475 3.724 1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.604 5.018 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.123 5.321 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.727 6.646 1.088 1.00 0.00 H new ATOM 510 N SER A 31 -6.667 3.836 -0.947 1.00 0.00 N ATOM 511 CA SER A 31 -6.313 2.643 -1.771 1.00 0.00 C ATOM 512 C SER A 31 -5.157 1.882 -1.118 1.00 0.00 C ATOM 513 O SER A 31 -4.221 2.470 -0.613 1.00 0.00 O ATOM 514 CB SER A 31 -5.890 3.205 -3.129 1.00 0.00 C ATOM 515 OG SER A 31 -7.048 3.461 -3.912 1.00 0.00 O ATOM 0 H SER A 31 -6.056 4.644 -1.067 1.00 0.00 H new ATOM 0 HA SER A 31 -7.143 1.943 -1.866 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.318 4.123 -2.994 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.239 2.497 -3.642 1.00 0.00 H new ATOM 0 HG SER A 31 -6.781 3.823 -4.783 1.00 0.00 H new ATOM 521 N CYS A 32 -5.216 0.577 -1.115 1.00 0.00 N ATOM 522 CA CYS A 32 -4.120 -0.214 -0.486 1.00 0.00 C ATOM 523 C CYS A 32 -3.480 -1.158 -1.509 1.00 0.00 C ATOM 524 O CYS A 32 -4.081 -2.121 -1.943 1.00 0.00 O ATOM 525 CB CYS A 32 -4.802 -1.012 0.627 1.00 0.00 C ATOM 526 SG CYS A 32 -6.177 -1.963 -0.067 1.00 0.00 S ATOM 0 H CYS A 32 -5.973 0.026 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.320 0.422 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.085 -1.682 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.167 -0.337 1.402 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.822 -2.466 -1.212 1.00 0.00 H new ATOM 531 N VAL A 33 -2.259 -0.892 -1.890 1.00 0.00 N ATOM 532 CA VAL A 33 -1.574 -1.777 -2.878 1.00 0.00 C ATOM 533 C VAL A 33 -0.744 -2.834 -2.143 1.00 0.00 C ATOM 534 O VAL A 33 -0.343 -2.643 -1.012 1.00 0.00 O ATOM 535 CB VAL A 33 -0.665 -0.846 -3.681 1.00 0.00 C ATOM 536 CG1 VAL A 33 0.072 -1.649 -4.755 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.511 0.240 -4.349 1.00 0.00 C ATOM 0 H VAL A 33 -1.706 -0.101 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.278 -2.309 -3.518 1.00 0.00 H new ATOM 0 HB VAL A 33 0.061 -0.384 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.719 -0.984 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.675 -2.423 -4.281 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.653 -2.113 -5.424 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.864 0.904 -4.922 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.237 -0.224 -5.017 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.035 0.814 -3.585 1.00 0.00 H new ATOM 547 N CYS A 34 -0.489 -3.949 -2.770 1.00 0.00 N ATOM 548 CA CYS A 34 0.309 -5.012 -2.095 1.00 0.00 C ATOM 549 C CYS A 34 1.473 -5.447 -2.988 1.00 0.00 C ATOM 550 O CYS A 34 1.438 -5.280 -4.192 1.00 0.00 O ATOM 551 CB CYS A 34 -0.664 -6.175 -1.886 1.00 0.00 C ATOM 552 SG CYS A 34 -2.260 -5.551 -1.295 1.00 0.00 S ATOM 0 H CYS A 34 -0.797 -4.170 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 34 0.738 -4.666 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.800 -6.718 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.251 -6.880 -1.165 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.426 -5.892 -0.052 1.00 0.00 H new ATOM 557 N ASP A 35 2.503 -6.006 -2.412 1.00 0.00 N ATOM 558 CA ASP A 35 3.660 -6.451 -3.240 1.00 0.00 C ATOM 559 C ASP A 35 3.166 -7.273 -4.433 1.00 0.00 C ATOM 560 O ASP A 35 2.449 -8.241 -4.277 1.00 0.00 O ATOM 561 CB ASP A 35 4.507 -7.318 -2.306 1.00 0.00 C ATOM 562 CG ASP A 35 5.667 -6.489 -1.752 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.291 -5.785 -2.528 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.912 -6.573 -0.560 1.00 0.00 O ATOM 0 H ASP A 35 2.593 -6.173 -1.410 1.00 0.00 H new ATOM 0 HA ASP A 35 4.228 -5.612 -3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.894 -7.697 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.890 -8.185 -2.845 1.00 0.00 H new ATOM 569 N GLU A 36 3.543 -6.897 -5.623 1.00 0.00 N ATOM 570 CA GLU A 36 3.091 -7.661 -6.821 1.00 0.00 C ATOM 571 C GLU A 36 3.318 -9.161 -6.605 1.00 0.00 C ATOM 572 O GLU A 36 2.448 -9.972 -6.857 1.00 0.00 O ATOM 573 CB GLU A 36 3.958 -7.143 -7.968 1.00 0.00 C ATOM 574 CG GLU A 36 3.184 -6.082 -8.752 1.00 0.00 C ATOM 575 CD GLU A 36 3.417 -6.281 -10.249 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.415 -5.786 -10.744 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.593 -6.927 -10.876 1.00 0.00 O ATOM 0 H GLU A 36 4.143 -6.096 -5.819 1.00 0.00 H new ATOM 0 HA GLU A 36 2.028 -7.528 -7.023 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.883 -6.719 -7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.238 -7.965 -8.627 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.120 -6.153 -8.527 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.508 -5.085 -8.452 1.00 0.00 H new ATOM 584 N GLY A 37 4.480 -9.534 -6.144 1.00 0.00 N ATOM 585 CA GLY A 37 4.761 -10.980 -5.912 1.00 0.00 C ATOM 586 C GLY A 37 4.368 -11.358 -4.483 1.00 0.00 C ATOM 587 O GLY A 37 5.108 -12.017 -3.779 1.00 0.00 O ATOM 0 H GLY A 37 5.247 -8.901 -5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.204 -11.588 -6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.819 -11.186 -6.075 1.00 0.00 H new ATOM 591 N TYR A 38 3.210 -10.946 -4.047 1.00 0.00 N ATOM 592 CA TYR A 38 2.775 -11.284 -2.661 1.00 0.00 C ATOM 593 C TYR A 38 1.546 -12.203 -2.697 1.00 0.00 C ATOM 594 O TYR A 38 1.008 -12.494 -3.747 1.00 0.00 O ATOM 595 CB TYR A 38 2.458 -9.929 -2.000 1.00 0.00 C ATOM 596 CG TYR A 38 0.984 -9.597 -2.122 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.369 -9.567 -3.381 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.235 -9.321 -0.972 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.993 -9.262 -3.487 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.127 -9.017 -1.080 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.741 -8.987 -2.337 1.00 0.00 C ATOM 602 OH TYR A 38 -3.084 -8.686 -2.442 1.00 0.00 O ATOM 0 H TYR A 38 2.547 -10.391 -4.588 1.00 0.00 H new ATOM 0 HA TYR A 38 3.538 -11.826 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.742 -9.958 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.051 -9.144 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.946 -9.779 -4.269 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.708 -9.343 -0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.467 -9.239 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.705 -8.805 -0.192 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.230 -7.750 -2.192 1.00 0.00 H new ATOM 612 N ILE A 39 1.104 -12.662 -1.559 1.00 0.00 N ATOM 613 CA ILE A 39 -0.086 -13.561 -1.525 1.00 0.00 C ATOM 614 C ILE A 39 -0.916 -13.290 -0.266 1.00 0.00 C ATOM 615 O ILE A 39 -0.397 -13.245 0.832 1.00 0.00 O ATOM 616 CB ILE A 39 0.491 -14.977 -1.492 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.200 -15.271 -2.818 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.639 -15.988 -1.286 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.708 -15.095 -2.640 1.00 0.00 C ATOM 0 H ILE A 39 1.515 -12.454 -0.649 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.745 -13.409 -2.379 1.00 0.00 H new ATOM 0 HB ILE A 39 1.204 -15.057 -0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.978 -16.287 -3.144 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.834 -14.600 -3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.225 -16.996 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.145 -15.781 -0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.353 -15.908 -2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.213 -15.304 -3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.921 -14.071 -2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.067 -15.784 -1.876 1.00 0.00 H new ATOM 631 N GLY A 40 -2.201 -13.110 -0.417 1.00 0.00 N ATOM 632 CA GLY A 40 -3.060 -12.843 0.772 1.00 0.00 C ATOM 633 C GLY A 40 -3.745 -11.484 0.621 1.00 0.00 C ATOM 634 O GLY A 40 -3.268 -10.611 -0.078 1.00 0.00 O ATOM 0 H GLY A 40 -2.692 -13.136 -1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.809 -13.628 0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.456 -12.857 1.679 1.00 0.00 H new ATOM 638 N ALA A 41 -4.862 -11.295 1.272 1.00 0.00 N ATOM 639 CA ALA A 41 -5.577 -9.990 1.166 1.00 0.00 C ATOM 640 C ALA A 41 -4.887 -8.937 2.036 1.00 0.00 C ATOM 641 O ALA A 41 -4.731 -7.797 1.644 1.00 0.00 O ATOM 642 CB ALA A 41 -6.990 -10.267 1.681 1.00 0.00 C ATOM 0 H ALA A 41 -5.310 -11.988 1.872 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.583 -9.606 0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.580 -9.352 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.459 -11.033 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.940 -10.614 2.713 1.00 0.00 H new ATOM 648 N ARG A 42 -4.467 -9.310 3.214 1.00 0.00 N ATOM 649 CA ARG A 42 -3.784 -8.330 4.107 1.00 0.00 C ATOM 650 C ARG A 42 -2.277 -8.348 3.842 1.00 0.00 C ATOM 651 O ARG A 42 -1.504 -7.728 4.547 1.00 0.00 O ATOM 652 CB ARG A 42 -4.088 -8.809 5.527 1.00 0.00 C ATOM 653 CG ARG A 42 -5.596 -9.018 5.681 1.00 0.00 C ATOM 654 CD ARG A 42 -5.933 -9.247 7.156 1.00 0.00 C ATOM 655 NE ARG A 42 -6.675 -8.027 7.574 1.00 0.00 N ATOM 656 CZ ARG A 42 -7.094 -7.905 8.805 1.00 0.00 C ATOM 657 NH1 ARG A 42 -8.003 -8.718 9.267 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.603 -6.971 9.572 1.00 0.00 N ATOM 0 H ARG A 42 -4.567 -10.250 3.597 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.125 -7.308 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.558 -9.740 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.735 -8.077 6.253 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.134 -8.148 5.305 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.918 -9.873 5.087 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.540 -10.143 7.288 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.030 -9.383 7.751 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.857 -7.285 6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.386 -9.449 8.667 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.331 -8.623 10.228 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.892 -6.336 9.210 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.930 -6.876 10.533 1.00 0.00 H new ATOM 672 N CYS A 43 -1.855 -9.052 2.828 1.00 0.00 N ATOM 673 CA CYS A 43 -0.399 -9.108 2.512 1.00 0.00 C ATOM 674 C CYS A 43 0.354 -9.784 3.658 1.00 0.00 C ATOM 675 O CYS A 43 1.062 -9.143 4.407 1.00 0.00 O ATOM 676 CB CYS A 43 0.041 -7.647 2.372 1.00 0.00 C ATOM 677 SG CYS A 43 -1.190 -6.718 1.423 1.00 0.00 S ATOM 0 H CYS A 43 -2.455 -9.591 2.204 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.194 -9.679 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.165 -7.200 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.010 -7.596 1.875 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.710 -5.794 2.175 1.00 0.00 H new ATOM 682 N GLU A 44 0.206 -11.072 3.805 1.00 0.00 N ATOM 683 CA GLU A 44 0.913 -11.779 4.912 1.00 0.00 C ATOM 684 C GLU A 44 1.859 -12.847 4.354 1.00 0.00 C ATOM 685 O GLU A 44 2.827 -13.220 4.984 1.00 0.00 O ATOM 686 CB GLU A 44 -0.197 -12.424 5.742 1.00 0.00 C ATOM 687 CG GLU A 44 -1.191 -13.124 4.811 1.00 0.00 C ATOM 688 CD GLU A 44 -2.104 -14.036 5.631 1.00 0.00 C ATOM 689 OE1 GLU A 44 -1.765 -14.311 6.770 1.00 0.00 O ATOM 690 OE2 GLU A 44 -3.128 -14.443 5.106 1.00 0.00 O ATOM 0 H GLU A 44 -0.372 -11.665 3.209 1.00 0.00 H new ATOM 0 HA GLU A 44 1.526 -11.100 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.229 -13.142 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.709 -11.666 6.335 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.785 -12.385 4.274 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.655 -13.707 4.062 1.00 0.00 H new ATOM 697 N ARG A 45 1.586 -13.346 3.178 1.00 0.00 N ATOM 698 CA ARG A 45 2.475 -14.393 2.593 1.00 0.00 C ATOM 699 C ARG A 45 3.210 -13.846 1.366 1.00 0.00 C ATOM 700 O ARG A 45 2.696 -13.859 0.266 1.00 0.00 O ATOM 701 CB ARG A 45 1.535 -15.530 2.192 1.00 0.00 C ATOM 702 CG ARG A 45 1.878 -16.785 3.000 1.00 0.00 C ATOM 703 CD ARG A 45 2.449 -17.854 2.067 1.00 0.00 C ATOM 704 NE ARG A 45 1.805 -19.125 2.500 1.00 0.00 N ATOM 705 CZ ARG A 45 0.509 -19.261 2.422 1.00 0.00 C ATOM 706 NH1 ARG A 45 -0.192 -18.431 1.700 1.00 0.00 N ATOM 707 NH2 ARG A 45 -0.085 -20.227 3.066 1.00 0.00 N ATOM 0 H ARG A 45 0.791 -13.076 2.599 1.00 0.00 H new ATOM 0 HA ARG A 45 3.240 -14.723 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.500 -15.241 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.628 -15.734 1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.602 -16.543 3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.986 -17.163 3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.221 -17.631 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.534 -17.913 2.151 1.00 0.00 H new ATOM 0 HE ARG A 45 2.377 -19.890 2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.272 -17.675 1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.205 -18.538 1.639 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.463 -20.876 3.631 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.098 -20.333 3.005 1.00 0.00 H new ATOM 721 N VAL A 46 4.411 -13.366 1.545 1.00 0.00 N ATOM 722 CA VAL A 46 5.178 -12.820 0.387 1.00 0.00 C ATOM 723 C VAL A 46 6.007 -13.927 -0.270 1.00 0.00 C ATOM 724 O VAL A 46 6.360 -14.907 0.356 1.00 0.00 O ATOM 725 CB VAL A 46 6.091 -11.752 0.985 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.079 -12.405 1.954 1.00 0.00 C ATOM 727 CG2 VAL A 46 6.865 -11.057 -0.137 1.00 0.00 C ATOM 0 H VAL A 46 4.895 -13.328 2.442 1.00 0.00 H new ATOM 0 HA VAL A 46 4.524 -12.413 -0.385 1.00 0.00 H new ATOM 0 HB VAL A 46 5.487 -11.020 1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.730 -11.641 2.380 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.530 -12.901 2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.682 -13.139 1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.517 -10.294 0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.467 -11.791 -0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.163 -10.590 -0.828 1.00 0.00 H new