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 8 CYS SG : rot 120:sc= -1.18 USER MOD Set 1.2: A 15 TYR OH : rot 94:sc= -0.18 USER MOD Set 1.3: A 21 CYS SG : rot 38:sc= 1.75 USER MOD Set 2.1: A 16 CYS SG : rot 37:sc= 0.0736 USER MOD Set 2.2: A 34 CYS SG : rot -122:sc= 1.41 USER MOD Set 2.3: A 43 CYS SG : rot -77:sc= -0.854! 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= -0.305 K(o=-0.3,f=-3.3!) 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= -0.492 X(o=-0.49,f=-0.21) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -1.83 (180deg=-1.88) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 86:sc= 0.184 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 39:sc= 0.00328 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.145 11.724 -4.617 1.00 0.00 N ATOM 74 CA PHE A 5 -0.996 11.502 -3.412 1.00 0.00 C ATOM 75 C PHE A 5 -0.119 11.351 -2.166 1.00 0.00 C ATOM 76 O PHE A 5 0.986 11.851 -2.109 1.00 0.00 O ATOM 77 CB PHE A 5 -1.754 10.206 -3.698 1.00 0.00 C ATOM 78 CG PHE A 5 -2.511 10.346 -4.997 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.612 11.207 -5.076 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.111 9.616 -6.122 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.313 11.337 -6.281 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.812 9.746 -7.327 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.914 10.607 -7.406 1.00 0.00 C ATOM 0 HA PHE A 5 -1.672 12.336 -3.223 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.057 9.370 -3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.444 9.988 -2.883 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.920 11.771 -4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.261 8.952 -6.061 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.162 12.001 -6.342 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.503 9.183 -8.195 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.456 10.707 -8.335 1.00 0.00 H new ATOM 93 N SER A 6 -0.604 10.667 -1.166 1.00 0.00 N ATOM 94 CA SER A 6 0.202 10.488 0.075 1.00 0.00 C ATOM 95 C SER A 6 0.362 8.998 0.394 1.00 0.00 C ATOM 96 O SER A 6 -0.590 8.246 0.384 1.00 0.00 O ATOM 97 CB SER A 6 -0.600 11.188 1.171 1.00 0.00 C ATOM 98 OG SER A 6 -0.945 12.497 0.736 1.00 0.00 O ATOM 0 H SER A 6 -1.523 10.225 -1.155 1.00 0.00 H new ATOM 0 HA SER A 6 1.206 10.900 -0.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.501 10.618 1.399 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.015 11.240 2.089 1.00 0.00 H new ATOM 0 HG SER A 6 -1.461 12.949 1.436 1.00 0.00 H new ATOM 104 N ARG A 7 1.563 8.570 0.675 1.00 0.00 N ATOM 105 CA ARG A 7 1.784 7.130 0.994 1.00 0.00 C ATOM 106 C ARG A 7 1.667 6.900 2.504 1.00 0.00 C ATOM 107 O ARG A 7 2.037 7.740 3.300 1.00 0.00 O ATOM 108 CB ARG A 7 3.204 6.833 0.512 1.00 0.00 C ATOM 109 CG ARG A 7 3.540 5.365 0.782 1.00 0.00 C ATOM 110 CD ARG A 7 4.849 5.276 1.569 1.00 0.00 C ATOM 111 NE ARG A 7 5.920 5.277 0.534 1.00 0.00 N ATOM 112 CZ ARG A 7 6.985 6.014 0.697 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.564 6.075 1.865 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.471 6.691 -0.307 1.00 0.00 N ATOM 0 H ARG A 7 2.399 9.154 0.698 1.00 0.00 H new ATOM 0 HA ARG A 7 1.049 6.482 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.289 7.046 -0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.916 7.480 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.733 4.894 1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.632 4.823 -0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.958 6.119 2.251 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.885 4.370 2.174 1.00 0.00 H new ATOM 0 HE ARG A 7 5.821 4.702 -0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.184 5.547 2.651 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.396 6.651 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.019 6.645 -1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.303 7.267 -0.179 1.00 0.00 H new ATOM 128 N CYS A 8 1.155 5.768 2.903 1.00 0.00 N ATOM 129 CA CYS A 8 1.014 5.487 4.362 1.00 0.00 C ATOM 130 C CYS A 8 2.305 4.873 4.911 1.00 0.00 C ATOM 131 O CYS A 8 2.919 4.041 4.272 1.00 0.00 O ATOM 132 CB CYS A 8 -0.140 4.488 4.463 1.00 0.00 C ATOM 133 SG CYS A 8 -1.427 5.162 5.542 1.00 0.00 S ATOM 0 H CYS A 8 0.828 5.026 2.284 1.00 0.00 H new ATOM 0 HA CYS A 8 0.823 6.391 4.940 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.549 4.287 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.220 3.538 4.858 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.537 5.274 4.875 1.00 0.00 H new ATOM 138 N PRO A 9 2.672 5.307 6.087 1.00 0.00 N ATOM 139 CA PRO A 9 3.903 4.798 6.739 1.00 0.00 C ATOM 140 C PRO A 9 3.685 3.371 7.251 1.00 0.00 C ATOM 141 O PRO A 9 2.572 2.892 7.323 1.00 0.00 O ATOM 142 CB PRO A 9 4.116 5.762 7.903 1.00 0.00 C ATOM 143 CG PRO A 9 2.758 6.314 8.202 1.00 0.00 C ATOM 144 CD PRO A 9 1.981 6.305 6.910 1.00 0.00 C ATOM 0 HA PRO A 9 4.758 4.754 6.064 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.533 5.249 8.769 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.814 6.555 7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.255 5.711 8.958 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.833 7.326 8.599 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.938 6.034 7.074 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.985 7.286 6.435 1.00 0.00 H new ATOM 152 N LYS A 10 4.739 2.692 7.611 1.00 0.00 N ATOM 153 CA LYS A 10 4.588 1.299 8.121 1.00 0.00 C ATOM 154 C LYS A 10 3.741 1.298 9.397 1.00 0.00 C ATOM 155 O LYS A 10 3.063 0.339 9.704 1.00 0.00 O ATOM 156 CB LYS A 10 6.012 0.830 8.419 1.00 0.00 C ATOM 157 CG LYS A 10 6.845 0.879 7.137 1.00 0.00 C ATOM 158 CD LYS A 10 8.322 1.071 7.492 1.00 0.00 C ATOM 159 CE LYS A 10 8.806 -0.117 8.328 1.00 0.00 C ATOM 160 NZ LYS A 10 10.197 0.235 8.725 1.00 0.00 N ATOM 0 H LYS A 10 5.697 3.040 7.574 1.00 0.00 H new ATOM 0 HA LYS A 10 4.088 0.646 7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.463 1.464 9.182 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.996 -0.185 8.816 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.714 -0.043 6.570 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.504 1.696 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.917 1.156 6.583 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.455 1.999 8.048 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.172 -0.269 9.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.782 -1.042 7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.598 -0.532 9.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.778 0.367 7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.188 1.116 9.278 1.00 0.00 H new ATOM 174 N GLN A 11 3.778 2.370 10.142 1.00 0.00 N ATOM 175 CA GLN A 11 2.976 2.435 11.399 1.00 0.00 C ATOM 176 C GLN A 11 1.480 2.433 11.075 1.00 0.00 C ATOM 177 O GLN A 11 0.669 1.966 11.848 1.00 0.00 O ATOM 178 CB GLN A 11 3.377 3.758 12.055 1.00 0.00 C ATOM 179 CG GLN A 11 4.226 3.475 13.296 1.00 0.00 C ATOM 180 CD GLN A 11 3.325 3.436 14.531 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.167 3.797 14.465 1.00 0.00 O ATOM 182 NE2 GLN A 11 3.812 3.009 15.665 1.00 0.00 N ATOM 0 H GLN A 11 4.328 3.203 9.935 1.00 0.00 H new ATOM 0 HA GLN A 11 3.161 1.581 12.050 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.938 4.371 11.349 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.487 4.324 12.331 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.749 2.525 13.184 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.988 4.246 13.412 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.784 2.706 15.721 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.220 2.979 16.495 1.00 0.00 H new ATOM 191 N TYR A 12 1.110 2.953 9.938 1.00 0.00 N ATOM 192 CA TYR A 12 -0.333 2.982 9.566 1.00 0.00 C ATOM 193 C TYR A 12 -0.667 1.814 8.636 1.00 0.00 C ATOM 194 O TYR A 12 -1.758 1.716 8.112 1.00 0.00 O ATOM 195 CB TYR A 12 -0.529 4.316 8.845 1.00 0.00 C ATOM 196 CG TYR A 12 -1.109 5.328 9.805 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.427 5.187 10.257 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.331 6.406 10.241 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.966 6.123 11.146 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.871 7.344 11.130 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.188 7.202 11.583 1.00 0.00 C ATOM 202 OH TYR A 12 -2.719 8.126 12.459 1.00 0.00 O ATOM 0 H TYR A 12 1.744 3.359 9.250 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.984 2.888 10.435 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.424 4.674 8.455 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.194 4.186 7.992 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.027 4.355 9.919 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.685 6.515 9.892 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.982 6.013 11.495 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.271 8.177 11.466 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.046 8.809 12.661 1.00 0.00 H new ATOM 212 N LYS A 13 0.267 0.926 8.424 1.00 0.00 N ATOM 213 CA LYS A 13 0.002 -0.234 7.527 1.00 0.00 C ATOM 214 C LYS A 13 -0.560 -1.411 8.330 1.00 0.00 C ATOM 215 O LYS A 13 -0.077 -2.522 8.241 1.00 0.00 O ATOM 216 CB LYS A 13 1.364 -0.593 6.931 1.00 0.00 C ATOM 217 CG LYS A 13 1.227 -0.775 5.418 1.00 0.00 C ATOM 218 CD LYS A 13 2.253 0.108 4.704 1.00 0.00 C ATOM 219 CE LYS A 13 3.632 -0.554 4.770 1.00 0.00 C ATOM 220 NZ LYS A 13 4.308 -0.158 3.504 1.00 0.00 N ATOM 0 H LYS A 13 1.201 0.954 8.833 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.732 0.001 6.756 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.087 0.193 7.149 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.742 -1.509 7.385 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.382 -1.820 5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.219 -0.511 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.959 0.258 3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.288 1.093 5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.193 -0.213 5.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.547 -1.638 4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.261 -0.574 3.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.755 -0.502 2.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.381 0.878 3.459 1.00 0.00 H new ATOM 234 N HIS A 14 -1.587 -1.185 9.101 1.00 0.00 N ATOM 235 CA HIS A 14 -2.166 -2.302 9.900 1.00 0.00 C ATOM 236 C HIS A 14 -3.171 -3.064 9.046 1.00 0.00 C ATOM 237 O HIS A 14 -3.461 -4.219 9.286 1.00 0.00 O ATOM 238 CB HIS A 14 -2.866 -1.632 11.080 1.00 0.00 C ATOM 239 CG HIS A 14 -2.017 -1.768 12.312 1.00 0.00 C ATOM 240 ND1 HIS A 14 -2.100 -0.876 13.370 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.065 -2.689 12.674 1.00 0.00 C ATOM 242 CE1 HIS A 14 -1.221 -1.275 14.307 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.564 -2.376 13.933 1.00 0.00 N ATOM 0 H HIS A 14 -2.048 -0.282 9.213 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.411 -3.014 10.235 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.042 -0.579 10.861 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.841 -2.090 11.245 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.753 -3.529 12.072 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.066 -0.767 15.247 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.151 -2.879 14.458 1.00 0.00 H new ATOM 251 N TYR A 15 -3.680 -2.433 8.029 1.00 0.00 N ATOM 252 CA TYR A 15 -4.639 -3.134 7.134 1.00 0.00 C ATOM 253 C TYR A 15 -3.863 -3.807 5.998 1.00 0.00 C ATOM 254 O TYR A 15 -4.439 -4.385 5.098 1.00 0.00 O ATOM 255 CB TYR A 15 -5.579 -2.050 6.594 1.00 0.00 C ATOM 256 CG TYR A 15 -4.780 -0.864 6.106 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.900 -1.006 5.026 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.925 0.380 6.733 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.164 0.096 4.574 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.190 1.482 6.280 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.310 1.340 5.201 1.00 0.00 C ATOM 262 OH TYR A 15 -2.585 2.427 4.755 1.00 0.00 O ATOM 0 H TYR A 15 -3.475 -1.466 7.778 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.204 -3.910 7.651 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.181 -2.453 5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.271 -1.735 7.376 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.789 -1.965 4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.604 0.489 7.566 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.484 -0.013 3.742 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.302 2.441 6.763 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.120 2.934 4.110 1.00 0.00 H new ATOM 272 N CYS A 16 -2.553 -3.737 6.033 1.00 0.00 N ATOM 273 CA CYS A 16 -1.743 -4.377 4.955 1.00 0.00 C ATOM 274 C CYS A 16 -0.303 -4.591 5.432 1.00 0.00 C ATOM 275 O CYS A 16 0.394 -3.653 5.763 1.00 0.00 O ATOM 276 CB CYS A 16 -1.782 -3.387 3.790 1.00 0.00 C ATOM 277 SG CYS A 16 -3.201 -3.758 2.729 1.00 0.00 S ATOM 0 H CYS A 16 -2.014 -3.266 6.760 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.131 -5.355 4.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.854 -2.367 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.858 -3.449 3.215 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.205 -4.137 3.463 1.00 0.00 H new ATOM 282 N ILE A 17 0.151 -5.815 5.467 1.00 0.00 N ATOM 283 CA ILE A 17 1.548 -6.076 5.922 1.00 0.00 C ATOM 284 C ILE A 17 2.545 -5.637 4.846 1.00 0.00 C ATOM 285 O ILE A 17 3.091 -4.553 4.899 1.00 0.00 O ATOM 286 CB ILE A 17 1.622 -7.587 6.141 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.808 -7.964 7.381 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.080 -8.003 6.345 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.282 -7.135 8.577 1.00 0.00 C ATOM 0 H ILE A 17 -0.382 -6.643 5.201 1.00 0.00 H new ATOM 0 HA ILE A 17 1.796 -5.524 6.828 1.00 0.00 H new ATOM 0 HB ILE A 17 1.216 -8.099 5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.252 -7.787 7.200 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.922 -9.027 7.594 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.132 -9.080 6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.662 -7.735 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.486 -7.490 7.217 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.702 -7.404 9.459 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.338 -7.334 8.762 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.145 -6.075 8.362 1.00 0.00 H new ATOM 301 N LYS A 18 2.787 -6.468 3.867 1.00 0.00 N ATOM 302 CA LYS A 18 3.750 -6.089 2.791 1.00 0.00 C ATOM 303 C LYS A 18 3.002 -5.444 1.621 1.00 0.00 C ATOM 304 O LYS A 18 2.969 -5.964 0.521 1.00 0.00 O ATOM 305 CB LYS A 18 4.410 -7.400 2.360 1.00 0.00 C ATOM 306 CG LYS A 18 3.375 -8.300 1.682 1.00 0.00 C ATOM 307 CD LYS A 18 3.797 -9.764 1.821 1.00 0.00 C ATOM 308 CE LYS A 18 5.276 -9.910 1.455 1.00 0.00 C ATOM 309 NZ LYS A 18 5.362 -9.494 0.028 1.00 0.00 N ATOM 0 H LYS A 18 2.362 -7.389 3.766 1.00 0.00 H new ATOM 0 HA LYS A 18 4.488 -5.364 3.133 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.233 -7.196 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.835 -7.907 3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.395 -8.149 2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.283 -8.036 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.629 -10.106 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.188 -10.392 1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.903 -9.282 2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.616 -10.937 1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.358 -9.486 -0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.828 -10.164 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.960 -8.541 -0.081 1.00 0.00 H new ATOM 323 N GLY A 19 2.401 -4.310 1.852 1.00 0.00 N ATOM 324 CA GLY A 19 1.655 -3.626 0.762 1.00 0.00 C ATOM 325 C GLY A 19 1.622 -2.122 1.036 1.00 0.00 C ATOM 326 O GLY A 19 1.534 -1.690 2.168 1.00 0.00 O ATOM 0 H GLY A 19 2.395 -3.828 2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.132 -3.822 -0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.640 -4.018 0.699 1.00 0.00 H new ATOM 330 N ARG A 20 1.687 -1.321 0.009 1.00 0.00 N ATOM 331 CA ARG A 20 1.655 0.157 0.216 1.00 0.00 C ATOM 332 C ARG A 20 0.222 0.675 0.079 1.00 0.00 C ATOM 333 O ARG A 20 -0.597 0.089 -0.598 1.00 0.00 O ATOM 334 CB ARG A 20 2.545 0.742 -0.883 1.00 0.00 C ATOM 335 CG ARG A 20 3.971 0.905 -0.352 1.00 0.00 C ATOM 336 CD ARG A 20 4.861 -0.198 -0.930 1.00 0.00 C ATOM 337 NE ARG A 20 6.218 0.410 -1.012 1.00 0.00 N ATOM 338 CZ ARG A 20 7.271 -0.304 -0.723 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.437 -0.761 0.488 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.159 -0.558 -1.644 1.00 0.00 N ATOM 0 H ARG A 20 1.761 -1.623 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 20 2.005 0.440 1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.543 0.087 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.154 1.706 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.363 1.884 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.973 0.855 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.861 -1.081 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.510 -0.515 -1.912 1.00 0.00 H new ATOM 0 HE ARG A 20 6.324 1.384 -1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.744 -0.560 1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.260 -1.319 0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.030 -0.198 -2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.982 -1.116 -1.418 1.00 0.00 H new ATOM 354 N CYS A 21 -0.086 1.769 0.718 1.00 0.00 N ATOM 355 CA CYS A 21 -1.467 2.322 0.625 1.00 0.00 C ATOM 356 C CYS A 21 -1.416 3.814 0.282 1.00 0.00 C ATOM 357 O CYS A 21 -0.754 4.590 0.941 1.00 0.00 O ATOM 358 CB CYS A 21 -2.074 2.111 2.012 1.00 0.00 C ATOM 359 SG CYS A 21 -3.610 3.061 2.152 1.00 0.00 S ATOM 0 H CYS A 21 0.558 2.304 1.300 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.055 1.836 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.273 1.052 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.368 2.426 2.781 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.253 3.015 1.023 1.00 0.00 H new ATOM 364 N ARG A 22 -2.114 4.218 -0.742 1.00 0.00 N ATOM 365 CA ARG A 22 -2.108 5.660 -1.125 1.00 0.00 C ATOM 366 C ARG A 22 -3.427 6.318 -0.714 1.00 0.00 C ATOM 367 O ARG A 22 -4.461 6.081 -1.305 1.00 0.00 O ATOM 368 CB ARG A 22 -1.954 5.665 -2.646 1.00 0.00 C ATOM 369 CG ARG A 22 -0.553 5.175 -3.017 1.00 0.00 C ATOM 370 CD ARG A 22 0.157 6.242 -3.855 1.00 0.00 C ATOM 371 NE ARG A 22 1.430 6.514 -3.134 1.00 0.00 N ATOM 372 CZ ARG A 22 2.146 7.559 -3.448 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.695 8.758 -3.199 1.00 0.00 N ATOM 374 NH2 ARG A 22 3.314 7.406 -4.011 1.00 0.00 N ATOM 0 H ARG A 22 -2.688 3.614 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.309 6.217 -0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.708 5.023 -3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.115 6.670 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.021 4.965 -2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.619 4.242 -3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.345 5.887 -4.868 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.449 7.144 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 22 1.743 5.884 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.783 8.879 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.255 9.575 -3.444 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.667 6.469 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.873 8.223 -4.256 1.00 0.00 H new ATOM 388 N PHE A 23 -3.399 7.140 0.299 1.00 0.00 N ATOM 389 CA PHE A 23 -4.651 7.811 0.750 1.00 0.00 C ATOM 390 C PHE A 23 -4.787 9.185 0.089 1.00 0.00 C ATOM 391 O PHE A 23 -4.027 10.093 0.360 1.00 0.00 O ATOM 392 CB PHE A 23 -4.496 7.956 2.265 1.00 0.00 C ATOM 393 CG PHE A 23 -5.862 8.028 2.903 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.756 9.038 2.528 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.234 7.084 3.868 1.00 0.00 C ATOM 396 CE1 PHE A 23 -8.023 9.103 3.118 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.501 7.150 4.458 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.397 8.161 4.083 1.00 0.00 C ATOM 0 H PHE A 23 -2.563 7.376 0.834 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.543 7.244 0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.938 7.110 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.925 8.855 2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.468 9.766 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.543 6.305 4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.713 9.881 2.828 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.789 6.422 5.202 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.375 8.213 4.538 1.00 0.00 H new ATOM 408 N VAL A 24 -5.751 9.344 -0.776 1.00 0.00 N ATOM 409 CA VAL A 24 -5.935 10.660 -1.452 1.00 0.00 C ATOM 410 C VAL A 24 -6.677 11.626 -0.524 1.00 0.00 C ATOM 411 O VAL A 24 -7.824 11.411 -0.178 1.00 0.00 O ATOM 412 CB VAL A 24 -6.773 10.359 -2.694 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.711 11.549 -3.652 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.222 9.114 -3.393 1.00 0.00 C ATOM 0 H VAL A 24 -6.419 8.621 -1.044 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.985 11.129 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.807 10.183 -2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.309 11.334 -4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.104 12.436 -3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.676 11.726 -3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.820 8.899 -4.279 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.187 9.290 -3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.266 8.265 -2.711 1.00 0.00 H new ATOM 424 N VAL A 25 -6.027 12.688 -0.123 1.00 0.00 N ATOM 425 CA VAL A 25 -6.684 13.675 0.783 1.00 0.00 C ATOM 426 C VAL A 25 -7.615 14.589 -0.018 1.00 0.00 C ATOM 427 O VAL A 25 -8.819 14.551 0.140 1.00 0.00 O ATOM 428 CB VAL A 25 -5.535 14.480 1.391 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.062 15.333 2.547 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.463 13.521 1.914 1.00 0.00 C ATOM 0 H VAL A 25 -5.067 12.914 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.293 13.193 1.548 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.104 15.129 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.242 15.906 2.979 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.826 16.016 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.494 14.685 3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.643 14.093 2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.895 12.872 2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.086 12.913 1.091 1.00 0.00 H new ATOM 440 N ALA A 26 -7.068 15.409 -0.879 1.00 0.00 N ATOM 441 CA ALA A 26 -7.929 16.319 -1.692 1.00 0.00 C ATOM 442 C ALA A 26 -9.157 15.551 -2.183 1.00 0.00 C ATOM 443 O ALA A 26 -10.243 16.088 -2.289 1.00 0.00 O ATOM 444 CB ALA A 26 -7.055 16.749 -2.870 1.00 0.00 C ATOM 0 H ALA A 26 -6.066 15.487 -1.054 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.287 17.179 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.620 17.422 -3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.169 17.263 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.752 15.870 -3.439 1.00 0.00 H new ATOM 450 N GLU A 27 -8.989 14.291 -2.465 1.00 0.00 N ATOM 451 CA GLU A 27 -10.133 13.462 -2.931 1.00 0.00 C ATOM 452 C GLU A 27 -10.289 12.257 -2.001 1.00 0.00 C ATOM 453 O GLU A 27 -9.709 11.215 -2.228 1.00 0.00 O ATOM 454 CB GLU A 27 -9.752 13.009 -4.340 1.00 0.00 C ATOM 455 CG GLU A 27 -10.782 13.535 -5.343 1.00 0.00 C ATOM 456 CD GLU A 27 -10.128 13.680 -6.717 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.120 13.032 -6.944 1.00 0.00 O ATOM 458 OE2 GLU A 27 -10.646 14.439 -7.520 1.00 0.00 O ATOM 0 H GLU A 27 -8.100 13.796 -2.392 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.078 14.005 -2.930 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.759 13.378 -4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.709 11.921 -4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.629 12.852 -5.402 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.171 14.497 -5.010 1.00 0.00 H new ATOM 465 N GLN A 28 -11.053 12.406 -0.949 1.00 0.00 N ATOM 466 CA GLN A 28 -11.244 11.285 0.023 1.00 0.00 C ATOM 467 C GLN A 28 -11.272 9.932 -0.693 1.00 0.00 C ATOM 468 O GLN A 28 -12.312 9.459 -1.108 1.00 0.00 O ATOM 469 CB GLN A 28 -12.594 11.565 0.684 1.00 0.00 C ATOM 470 CG GLN A 28 -12.774 10.642 1.891 1.00 0.00 C ATOM 471 CD GLN A 28 -13.837 11.224 2.824 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.530 11.662 3.915 1.00 0.00 O ATOM 473 NE2 GLN A 28 -15.084 11.243 2.441 1.00 0.00 N ATOM 0 H GLN A 28 -11.557 13.263 -0.719 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.429 11.234 0.745 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.647 12.607 0.999 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.401 11.407 -0.032 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.071 9.647 1.560 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.829 10.532 2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.342 10.875 1.525 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.801 11.626 3.057 1.00 0.00 H new ATOM 482 N THR A 29 -10.136 9.305 -0.839 1.00 0.00 N ATOM 483 CA THR A 29 -10.099 7.981 -1.528 1.00 0.00 C ATOM 484 C THR A 29 -8.952 7.128 -0.978 1.00 0.00 C ATOM 485 O THR A 29 -7.840 7.197 -1.462 1.00 0.00 O ATOM 486 CB THR A 29 -9.867 8.306 -3.004 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.014 8.963 -3.527 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.619 7.013 -3.781 1.00 0.00 C ATOM 0 H THR A 29 -9.234 9.650 -0.512 1.00 0.00 H new ATOM 0 HA THR A 29 -11.017 7.413 -1.376 1.00 0.00 H new ATOM 0 HB THR A 29 -8.998 8.957 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.947 9.925 -3.355 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.454 7.247 -4.833 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.740 6.510 -3.379 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.486 6.360 -3.686 1.00 0.00 H new ATOM 496 N PRO A 30 -9.265 6.352 0.023 1.00 0.00 N ATOM 497 CA PRO A 30 -8.250 5.475 0.655 1.00 0.00 C ATOM 498 C PRO A 30 -7.957 4.261 -0.233 1.00 0.00 C ATOM 499 O PRO A 30 -8.772 3.370 -0.371 1.00 0.00 O ATOM 500 CB PRO A 30 -8.912 5.044 1.958 1.00 0.00 C ATOM 501 CG PRO A 30 -10.384 5.160 1.710 1.00 0.00 C ATOM 502 CD PRO A 30 -10.583 6.219 0.654 1.00 0.00 C ATOM 0 HA PRO A 30 -7.293 5.974 0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.637 4.022 2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.601 5.681 2.786 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.793 4.206 1.378 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.907 5.430 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.342 5.922 -0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.911 7.161 1.092 1.00 0.00 H new ATOM 510 N SER A 31 -6.798 4.216 -0.831 1.00 0.00 N ATOM 511 CA SER A 31 -6.453 3.056 -1.702 1.00 0.00 C ATOM 512 C SER A 31 -5.349 2.219 -1.051 1.00 0.00 C ATOM 513 O SER A 31 -4.436 2.744 -0.445 1.00 0.00 O ATOM 514 CB SER A 31 -5.960 3.675 -3.010 1.00 0.00 C ATOM 515 OG SER A 31 -6.034 2.704 -4.045 1.00 0.00 O ATOM 0 H SER A 31 -6.075 4.932 -0.754 1.00 0.00 H new ATOM 0 HA SER A 31 -7.302 2.391 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.567 4.544 -3.266 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.934 4.025 -2.896 1.00 0.00 H new ATOM 0 HG SER A 31 -5.720 3.098 -4.886 1.00 0.00 H new ATOM 521 N CYS A 32 -5.426 0.921 -1.165 1.00 0.00 N ATOM 522 CA CYS A 32 -4.380 0.057 -0.546 1.00 0.00 C ATOM 523 C CYS A 32 -3.840 -0.948 -1.567 1.00 0.00 C ATOM 524 O CYS A 32 -4.449 -1.964 -1.836 1.00 0.00 O ATOM 525 CB CYS A 32 -5.094 -0.669 0.595 1.00 0.00 C ATOM 526 SG CYS A 32 -6.600 -1.450 -0.035 1.00 0.00 S ATOM 0 H CYS A 32 -6.166 0.422 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.526 0.635 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.436 -1.421 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.342 0.035 1.389 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.371 -1.945 -1.215 1.00 0.00 H new ATOM 531 N VAL A 33 -2.698 -0.671 -2.136 1.00 0.00 N ATOM 532 CA VAL A 33 -2.113 -1.610 -3.138 1.00 0.00 C ATOM 533 C VAL A 33 -1.018 -2.464 -2.489 1.00 0.00 C ATOM 534 O VAL A 33 -0.077 -1.950 -1.919 1.00 0.00 O ATOM 535 CB VAL A 33 -1.516 -0.709 -4.219 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.025 -1.567 -5.386 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.584 0.266 -4.717 1.00 0.00 C ATOM 0 H VAL A 33 -2.144 0.165 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.855 -2.299 -3.542 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.678 -0.149 -3.803 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.599 -0.924 -6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.263 -2.262 -5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.862 -2.128 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.159 0.909 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.422 -0.294 -5.133 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.933 0.879 -3.886 1.00 0.00 H new ATOM 547 N CYS A 34 -1.134 -3.762 -2.570 1.00 0.00 N ATOM 548 CA CYS A 34 -0.097 -4.643 -1.953 1.00 0.00 C ATOM 549 C CYS A 34 0.967 -5.025 -2.986 1.00 0.00 C ATOM 550 O CYS A 34 0.740 -4.960 -4.178 1.00 0.00 O ATOM 551 CB CYS A 34 -0.861 -5.884 -1.489 1.00 0.00 C ATOM 552 SG CYS A 34 -2.221 -5.386 -0.404 1.00 0.00 S ATOM 0 H CYS A 34 -1.899 -4.251 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 34 0.425 -4.150 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.249 -6.428 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.190 -6.561 -0.961 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.092 -5.971 0.750 1.00 0.00 H new ATOM 557 N ASP A 35 2.127 -5.426 -2.538 1.00 0.00 N ATOM 558 CA ASP A 35 3.202 -5.815 -3.497 1.00 0.00 C ATOM 559 C ASP A 35 2.674 -6.864 -4.480 1.00 0.00 C ATOM 560 O ASP A 35 2.300 -7.953 -4.095 1.00 0.00 O ATOM 561 CB ASP A 35 4.314 -6.408 -2.631 1.00 0.00 C ATOM 562 CG ASP A 35 5.454 -5.397 -2.499 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.219 -4.230 -2.766 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.543 -5.807 -2.132 1.00 0.00 O ATOM 0 H ASP A 35 2.376 -5.501 -1.552 1.00 0.00 H new ATOM 0 HA ASP A 35 3.554 -4.969 -4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.925 -6.663 -1.645 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.683 -7.332 -3.077 1.00 0.00 H new ATOM 569 N GLU A 36 2.633 -6.545 -5.746 1.00 0.00 N ATOM 570 CA GLU A 36 2.121 -7.532 -6.741 1.00 0.00 C ATOM 571 C GLU A 36 2.841 -8.874 -6.573 1.00 0.00 C ATOM 572 O GLU A 36 2.289 -9.923 -6.843 1.00 0.00 O ATOM 573 CB GLU A 36 2.413 -6.916 -8.116 1.00 0.00 C ATOM 574 CG GLU A 36 3.923 -6.887 -8.377 1.00 0.00 C ATOM 575 CD GLU A 36 4.532 -5.640 -7.733 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.980 -4.569 -7.926 1.00 0.00 O ATOM 577 OE2 GLU A 36 5.540 -5.777 -7.061 1.00 0.00 O ATOM 0 H GLU A 36 2.930 -5.649 -6.133 1.00 0.00 H new ATOM 0 HA GLU A 36 1.057 -7.730 -6.614 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.914 -7.494 -8.894 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.010 -5.904 -8.162 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.390 -7.784 -7.970 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.117 -6.886 -9.450 1.00 0.00 H new ATOM 584 N GLY A 37 4.067 -8.852 -6.122 1.00 0.00 N ATOM 585 CA GLY A 37 4.815 -10.126 -5.930 1.00 0.00 C ATOM 586 C GLY A 37 4.590 -10.635 -4.505 1.00 0.00 C ATOM 587 O GLY A 37 5.473 -11.198 -3.889 1.00 0.00 O ATOM 0 H GLY A 37 4.582 -8.006 -5.879 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.479 -10.871 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.879 -9.967 -6.108 1.00 0.00 H new ATOM 591 N TYR A 38 3.414 -10.435 -3.974 1.00 0.00 N ATOM 592 CA TYR A 38 3.134 -10.901 -2.586 1.00 0.00 C ATOM 593 C TYR A 38 2.057 -11.994 -2.592 1.00 0.00 C ATOM 594 O TYR A 38 1.457 -12.282 -3.610 1.00 0.00 O ATOM 595 CB TYR A 38 2.669 -9.641 -1.834 1.00 0.00 C ATOM 596 CG TYR A 38 1.159 -9.520 -1.851 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.462 -9.509 -3.067 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.458 -9.415 -0.645 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.933 -9.394 -3.074 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.937 -9.298 -0.652 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.633 -9.287 -1.866 1.00 0.00 C ATOM 602 OH TYR A 38 -3.008 -9.171 -1.872 1.00 0.00 O ATOM 0 H TYR A 38 2.636 -9.969 -4.441 1.00 0.00 H new ATOM 0 HA TYR A 38 4.006 -11.349 -2.109 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.022 -9.678 -0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.113 -8.757 -2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.002 -9.589 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.994 -9.424 0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.470 -9.388 -4.011 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.476 -9.216 0.280 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.335 -9.108 -0.950 1.00 0.00 H new ATOM 612 N ILE A 39 1.810 -12.604 -1.464 1.00 0.00 N ATOM 613 CA ILE A 39 0.776 -13.676 -1.406 1.00 0.00 C ATOM 614 C ILE A 39 0.127 -13.711 -0.020 1.00 0.00 C ATOM 615 O ILE A 39 0.705 -13.279 0.958 1.00 0.00 O ATOM 616 CB ILE A 39 1.541 -14.973 -1.675 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.892 -15.059 -3.162 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.674 -16.172 -1.288 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.610 -16.380 -3.442 1.00 0.00 C ATOM 0 H ILE A 39 2.280 -12.406 -0.581 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.027 -13.518 -2.126 1.00 0.00 H new ATOM 0 HB ILE A 39 2.456 -14.981 -1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.986 -14.990 -3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.528 -14.220 -3.445 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.222 -17.094 -1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.424 -16.113 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.242 -16.164 -1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.860 -16.441 -4.501 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.524 -16.430 -2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.959 -17.212 -3.174 1.00 0.00 H new ATOM 631 N GLY A 40 -1.070 -14.224 0.074 1.00 0.00 N ATOM 632 CA GLY A 40 -1.752 -14.286 1.397 1.00 0.00 C ATOM 633 C GLY A 40 -2.906 -13.282 1.427 1.00 0.00 C ATOM 634 O GLY A 40 -3.056 -12.467 0.539 1.00 0.00 O ATOM 0 H GLY A 40 -1.604 -14.602 -0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.128 -15.293 1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.042 -14.064 2.194 1.00 0.00 H new ATOM 638 N ALA A 41 -3.723 -13.333 2.445 1.00 0.00 N ATOM 639 CA ALA A 41 -4.866 -12.379 2.531 1.00 0.00 C ATOM 640 C ALA A 41 -4.412 -11.066 3.174 1.00 0.00 C ATOM 641 O ALA A 41 -4.720 -9.992 2.697 1.00 0.00 O ATOM 642 CB ALA A 41 -5.901 -13.079 3.412 1.00 0.00 C ATOM 0 H ALA A 41 -3.648 -13.993 3.219 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.269 -12.128 1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.776 -12.439 3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.197 -14.020 2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.469 -13.278 4.393 1.00 0.00 H new ATOM 648 N ARG A 42 -3.679 -11.142 4.252 1.00 0.00 N ATOM 649 CA ARG A 42 -3.204 -9.898 4.924 1.00 0.00 C ATOM 650 C ARG A 42 -1.850 -9.472 4.355 1.00 0.00 C ATOM 651 O ARG A 42 -1.175 -8.624 4.903 1.00 0.00 O ATOM 652 CB ARG A 42 -3.063 -10.271 6.400 1.00 0.00 C ATOM 653 CG ARG A 42 -4.425 -10.173 7.087 1.00 0.00 C ATOM 654 CD ARG A 42 -4.636 -8.746 7.597 1.00 0.00 C ATOM 655 NE ARG A 42 -5.841 -8.256 6.873 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.906 -7.906 7.541 1.00 0.00 C ATOM 657 NH1 ARG A 42 -7.742 -8.816 7.960 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.135 -6.645 7.790 1.00 0.00 N ATOM 0 H ARG A 42 -3.388 -12.013 4.697 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.891 -9.065 4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.669 -11.283 6.494 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.350 -9.606 6.887 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.217 -10.442 6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.478 -10.879 7.916 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.790 -8.731 8.676 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.768 -8.120 7.390 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.834 -8.194 5.855 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.563 -9.801 7.765 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.574 -8.542 8.482 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.482 -5.934 7.462 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.967 -6.371 8.312 1.00 0.00 H new ATOM 672 N CYS A 43 -1.446 -10.057 3.260 1.00 0.00 N ATOM 673 CA CYS A 43 -0.131 -9.690 2.658 1.00 0.00 C ATOM 674 C CYS A 43 1.007 -10.189 3.553 1.00 0.00 C ATOM 675 O CYS A 43 1.930 -9.463 3.861 1.00 0.00 O ATOM 676 CB CYS A 43 -0.115 -8.154 2.584 1.00 0.00 C ATOM 677 SG CYS A 43 -1.746 -7.527 2.100 1.00 0.00 S ATOM 0 H CYS A 43 -1.969 -10.773 2.756 1.00 0.00 H new ATOM 0 HA CYS A 43 0.003 -10.137 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.168 -7.740 3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.636 -7.826 1.865 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.912 -7.691 0.821 1.00 0.00 H new ATOM 682 N GLU A 44 0.943 -11.421 3.981 1.00 0.00 N ATOM 683 CA GLU A 44 2.019 -11.960 4.864 1.00 0.00 C ATOM 684 C GLU A 44 2.996 -12.828 4.063 1.00 0.00 C ATOM 685 O GLU A 44 4.188 -12.806 4.293 1.00 0.00 O ATOM 686 CB GLU A 44 1.288 -12.808 5.907 1.00 0.00 C ATOM 687 CG GLU A 44 0.149 -11.993 6.525 1.00 0.00 C ATOM 688 CD GLU A 44 -0.485 -12.787 7.668 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.156 -13.705 8.152 1.00 0.00 O ATOM 690 OE2 GLU A 44 -1.601 -12.464 8.040 1.00 0.00 O ATOM 0 H GLU A 44 0.194 -12.077 3.758 1.00 0.00 H new ATOM 0 HA GLU A 44 2.608 -11.163 5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.892 -13.711 5.443 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.983 -13.127 6.683 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.529 -11.041 6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.601 -11.764 5.768 1.00 0.00 H new ATOM 697 N ARG A 45 2.501 -13.596 3.131 1.00 0.00 N ATOM 698 CA ARG A 45 3.408 -14.468 2.329 1.00 0.00 C ATOM 699 C ARG A 45 4.037 -13.678 1.177 1.00 0.00 C ATOM 700 O ARG A 45 3.679 -12.546 0.919 1.00 0.00 O ATOM 701 CB ARG A 45 2.511 -15.584 1.787 1.00 0.00 C ATOM 702 CG ARG A 45 1.907 -16.366 2.957 1.00 0.00 C ATOM 703 CD ARG A 45 1.887 -17.858 2.617 1.00 0.00 C ATOM 704 NE ARG A 45 0.612 -18.366 3.195 1.00 0.00 N ATOM 705 CZ ARG A 45 -0.121 -19.208 2.519 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.356 -20.383 2.208 1.00 0.00 N ATOM 707 NH2 ARG A 45 -1.328 -18.876 2.153 1.00 0.00 N ATOM 0 H ARG A 45 1.512 -13.658 2.890 1.00 0.00 H new ATOM 0 HA ARG A 45 4.232 -14.858 2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.718 -15.161 1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.089 -16.252 1.149 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.491 -16.196 3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.895 -16.015 3.160 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.924 -18.018 1.539 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.747 -18.372 3.045 1.00 0.00 H new ATOM 0 HE ARG A 45 0.312 -18.056 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.300 -20.642 2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.216 -21.042 1.680 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.700 -17.958 2.395 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.900 -19.535 1.625 1.00 0.00 H new ATOM 721 N VAL A 46 4.973 -14.270 0.486 1.00 0.00 N ATOM 722 CA VAL A 46 5.629 -13.562 -0.651 1.00 0.00 C ATOM 723 C VAL A 46 5.984 -14.562 -1.754 1.00 0.00 C ATOM 724 O VAL A 46 6.199 -15.730 -1.499 1.00 0.00 O ATOM 725 CB VAL A 46 6.897 -12.945 -0.059 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.758 -14.043 0.568 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.688 -12.249 -1.168 1.00 0.00 C ATOM 0 H VAL A 46 5.313 -15.216 0.660 1.00 0.00 H new ATOM 0 HA VAL A 46 4.982 -12.807 -1.098 1.00 0.00 H new ATOM 0 HB VAL A 46 6.624 -12.219 0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.661 -13.601 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.195 -14.540 1.358 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.032 -14.771 -0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.592 -11.808 -0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.960 -12.977 -1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.076 -11.465 -1.614 1.00 0.00 H new