USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 15 CYS SG : rot 155:sc= -4.47! USER MOD Set 1.2: A 18 CYS SG : rot -153:sc= -4.35! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.53 K(o=-20,f=-22) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.123 K(o=-20,f=-20) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.43! C(o=-20!,f=-21!) USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= -0.0116 (180deg=-1.06) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -123:sc= -0.0448 (180deg=-0.325) USER MOD Single : A 19 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.14) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0799 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.284 1.058 -3.668 1.00 0.00 N ATOM 103 CA LYS A 11 5.930 0.215 -2.669 1.00 0.00 C ATOM 104 C LYS A 11 5.121 -1.055 -2.423 1.00 0.00 C ATOM 105 O LYS A 11 3.892 -1.061 -2.499 1.00 0.00 O ATOM 106 CB LYS A 11 6.103 0.984 -1.357 1.00 0.00 C ATOM 107 CG LYS A 11 6.767 2.339 -1.530 1.00 0.00 C ATOM 108 CD LYS A 11 8.141 2.211 -2.165 1.00 0.00 C ATOM 109 CE LYS A 11 8.751 3.573 -2.455 1.00 0.00 C ATOM 110 NZ LYS A 11 9.379 4.169 -1.243 1.00 0.00 N ATOM 0 HA LYS A 11 6.911 -0.068 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.125 1.124 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.697 0.383 -0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.137 2.977 -2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.858 2.827 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.799 1.651 -1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.063 1.642 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.500 3.476 -3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.979 4.244 -2.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.863 5.031 -0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.343 3.484 -0.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.370 4.408 -1.448 1.00 0.00 H new ATOM 124 N PRO A 12 5.824 -2.156 -2.120 1.00 0.00 N ATOM 125 CA PRO A 12 5.191 -3.451 -1.854 1.00 0.00 C ATOM 126 C PRO A 12 4.421 -3.461 -0.538 1.00 0.00 C ATOM 127 O PRO A 12 3.702 -4.414 -0.235 1.00 0.00 O ATOM 128 CB PRO A 12 6.376 -4.418 -1.788 1.00 0.00 C ATOM 129 CG PRO A 12 7.535 -3.570 -1.394 1.00 0.00 C ATOM 130 CD PRO A 12 7.291 -2.221 -2.012 1.00 0.00 C ATOM 0 HA PRO A 12 4.455 -3.709 -2.615 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.200 -5.211 -1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.547 -4.900 -2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.612 -3.494 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.471 -3.999 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.684 -1.417 -1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.770 -2.133 -2.987 1.00 0.00 H new ATOM 138 N TYR A 13 4.576 -2.396 0.240 1.00 0.00 N ATOM 139 CA TYR A 13 3.896 -2.283 1.526 1.00 0.00 C ATOM 140 C TYR A 13 3.245 -0.912 1.679 1.00 0.00 C ATOM 141 O TYR A 13 3.914 0.077 1.976 1.00 0.00 O ATOM 142 CB TYR A 13 4.882 -2.523 2.670 1.00 0.00 C ATOM 143 CG TYR A 13 5.719 -3.770 2.497 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.237 -5.014 2.884 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.993 -3.704 1.945 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.999 -6.156 2.729 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.761 -4.841 1.785 1.00 0.00 C ATOM 148 CZ TYR A 13 7.260 -6.064 2.178 1.00 0.00 C ATOM 149 OH TYR A 13 8.022 -7.199 2.020 1.00 0.00 O ATOM 0 H TYR A 13 5.166 -1.598 0.003 1.00 0.00 H new ATOM 0 HA TYR A 13 3.115 -3.042 1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.543 -1.661 2.755 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.329 -2.594 3.606 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.249 -5.090 3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.389 -2.748 1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.610 -7.115 3.037 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.749 -4.772 1.354 1.00 0.00 H new ATOM 0 HH TYR A 13 8.883 -6.961 1.617 1.00 0.00 H new ATOM 159 N LYS A 14 1.933 -0.862 1.475 1.00 0.00 N ATOM 160 CA LYS A 14 1.187 0.386 1.592 1.00 0.00 C ATOM 161 C LYS A 14 0.061 0.253 2.612 1.00 0.00 C ATOM 162 O LYS A 14 -0.706 -0.710 2.583 1.00 0.00 O ATOM 163 CB LYS A 14 0.613 0.790 0.232 1.00 0.00 C ATOM 164 CG LYS A 14 -0.370 1.945 0.307 1.00 0.00 C ATOM 165 CD LYS A 14 -0.559 2.605 -1.049 1.00 0.00 C ATOM 166 CE LYS A 14 -1.595 1.872 -1.887 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.967 2.019 -1.325 1.00 0.00 N ATOM 0 H LYS A 14 1.364 -1.672 1.228 1.00 0.00 H new ATOM 0 HA LYS A 14 1.874 1.160 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.433 1.064 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.116 -0.071 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.331 1.583 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.012 2.683 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.869 3.641 -0.910 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.392 2.625 -1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.577 2.258 -2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.336 0.815 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.369 1.078 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.922 2.558 -0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.569 2.524 -2.006 1.00 0.00 H new ATOM 181 N CYS A 15 -0.034 1.226 3.512 1.00 0.00 N ATOM 182 CA CYS A 15 -1.068 1.219 4.540 1.00 0.00 C ATOM 183 C CYS A 15 -2.444 0.976 3.927 1.00 0.00 C ATOM 184 O CYS A 15 -2.689 1.322 2.771 1.00 0.00 O ATOM 185 CB CYS A 15 -1.064 2.543 5.306 1.00 0.00 C ATOM 186 SG CYS A 15 -1.505 2.386 7.066 1.00 0.00 S ATOM 0 H CYS A 15 0.593 2.030 3.550 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.851 0.406 5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.074 2.992 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.763 3.229 4.827 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.986 3.373 7.733 1.00 0.00 H new ATOM 191 N ASP A 16 -3.337 0.381 4.709 1.00 0.00 N ATOM 192 CA ASP A 16 -4.689 0.093 4.245 1.00 0.00 C ATOM 193 C ASP A 16 -5.704 1.004 4.929 1.00 0.00 C ATOM 194 O ASP A 16 -6.902 0.721 4.935 1.00 0.00 O ATOM 195 CB ASP A 16 -5.041 -1.372 4.508 1.00 0.00 C ATOM 196 CG ASP A 16 -4.367 -2.314 3.530 1.00 0.00 C ATOM 197 OD1 ASP A 16 -4.811 -2.378 2.365 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.394 -2.987 3.930 1.00 0.00 O ATOM 0 H ASP A 16 -3.149 0.088 5.668 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.725 0.280 3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.747 -1.636 5.524 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.122 -1.500 4.445 1.00 0.00 H new ATOM 203 N VAL A 17 -5.216 2.097 5.505 1.00 0.00 N ATOM 204 CA VAL A 17 -6.080 3.050 6.193 1.00 0.00 C ATOM 205 C VAL A 17 -5.837 4.470 5.695 1.00 0.00 C ATOM 206 O VAL A 17 -6.776 5.247 5.517 1.00 0.00 O ATOM 207 CB VAL A 17 -5.862 3.007 7.717 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.400 2.741 8.040 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.332 4.304 8.358 1.00 0.00 C ATOM 0 H VAL A 17 -4.227 2.345 5.509 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.108 2.762 5.973 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.454 2.190 8.129 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.265 2.714 9.121 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.101 1.783 7.613 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.784 3.535 7.617 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.171 4.257 9.435 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.769 5.140 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.394 4.446 8.156 1.00 0.00 H new ATOM 219 N CYS A 18 -4.571 4.804 5.471 1.00 0.00 N ATOM 220 CA CYS A 18 -4.203 6.132 4.994 1.00 0.00 C ATOM 221 C CYS A 18 -3.563 6.054 3.611 1.00 0.00 C ATOM 222 O CYS A 18 -3.366 7.073 2.948 1.00 0.00 O ATOM 223 CB CYS A 18 -3.240 6.801 5.977 1.00 0.00 C ATOM 224 SG CYS A 18 -1.545 6.135 5.927 1.00 0.00 S ATOM 0 H CYS A 18 -3.782 4.173 5.612 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.111 6.730 4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.205 7.870 5.765 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.633 6.689 6.987 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.978 6.304 7.085 1.00 0.00 H new ATOM 229 N HIS A 19 -3.240 4.838 3.181 1.00 0.00 N ATOM 230 CA HIS A 19 -2.624 4.627 1.877 1.00 0.00 C ATOM 231 C HIS A 19 -1.190 5.148 1.863 1.00 0.00 C ATOM 232 O HIS A 19 -0.795 5.886 0.960 1.00 0.00 O ATOM 233 CB HIS A 19 -3.440 5.319 0.785 1.00 0.00 C ATOM 234 CG HIS A 19 -4.909 5.038 0.867 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.866 5.872 0.329 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.583 4.006 1.427 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.066 5.367 0.556 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.922 4.234 1.220 1.00 0.00 N ATOM 0 H HIS A 19 -3.395 3.984 3.717 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.605 3.555 1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.280 6.395 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.071 5.000 -0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.149 3.161 1.941 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.004 5.806 0.251 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.681 3.627 1.529 1.00 0.00 H new ATOM 246 N LYS A 20 -0.415 4.760 2.870 1.00 0.00 N ATOM 247 CA LYS A 20 0.976 5.186 2.974 1.00 0.00 C ATOM 248 C LYS A 20 1.919 4.092 2.484 1.00 0.00 C ATOM 249 O LYS A 20 2.093 3.068 3.144 1.00 0.00 O ATOM 250 CB LYS A 20 1.311 5.552 4.422 1.00 0.00 C ATOM 251 CG LYS A 20 1.064 7.013 4.753 1.00 0.00 C ATOM 252 CD LYS A 20 2.237 7.886 4.338 1.00 0.00 C ATOM 253 CE LYS A 20 3.416 7.720 5.283 1.00 0.00 C ATOM 254 NZ LYS A 20 4.328 8.897 5.244 1.00 0.00 N ATOM 0 H LYS A 20 -0.727 4.151 3.626 1.00 0.00 H new ATOM 0 HA LYS A 20 1.109 6.065 2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.716 4.931 5.092 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.358 5.317 4.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.160 7.353 4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.891 7.120 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.543 7.628 3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.927 8.931 4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.049 7.578 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.972 6.821 5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.119 8.745 5.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.698 9.018 4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.805 9.751 5.523 1.00 0.00 H new ATOM 268 N SER A 21 2.526 4.317 1.323 1.00 0.00 N ATOM 269 CA SER A 21 3.450 3.350 0.744 1.00 0.00 C ATOM 270 C SER A 21 4.700 3.207 1.607 1.00 0.00 C ATOM 271 O SER A 21 5.098 4.142 2.303 1.00 0.00 O ATOM 272 CB SER A 21 3.841 3.772 -0.674 1.00 0.00 C ATOM 273 OG SER A 21 4.575 4.984 -0.661 1.00 0.00 O ATOM 0 H SER A 21 2.394 5.161 0.765 1.00 0.00 H new ATOM 0 HA SER A 21 2.946 2.384 0.703 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.437 2.987 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.944 3.893 -1.281 1.00 0.00 H new ATOM 0 HG SER A 21 4.814 5.231 -1.579 1.00 0.00 H new ATOM 279 N PHE A 22 5.316 2.031 1.556 1.00 0.00 N ATOM 280 CA PHE A 22 6.521 1.764 2.333 1.00 0.00 C ATOM 281 C PHE A 22 7.389 0.714 1.647 1.00 0.00 C ATOM 282 O PHE A 22 7.036 -0.465 1.601 1.00 0.00 O ATOM 283 CB PHE A 22 6.150 1.295 3.742 1.00 0.00 C ATOM 284 CG PHE A 22 5.436 2.338 4.553 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.148 3.302 5.248 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.052 2.354 4.620 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.494 4.264 5.994 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.392 3.314 5.365 1.00 0.00 C ATOM 289 CZ PHE A 22 4.114 4.269 6.054 1.00 0.00 C ATOM 0 H PHE A 22 5.001 1.247 0.985 1.00 0.00 H new ATOM 0 HA PHE A 22 7.091 2.690 2.404 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.519 0.410 3.667 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.057 0.996 4.267 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.227 3.302 5.206 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.483 1.609 4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.061 5.011 6.529 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.313 3.317 5.408 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.601 5.018 6.638 1.00 0.00 H new ATOM 299 N ARG A 23 8.526 1.150 1.116 1.00 0.00 N ATOM 300 CA ARG A 23 9.445 0.249 0.431 1.00 0.00 C ATOM 301 C ARG A 23 9.714 -0.996 1.271 1.00 0.00 C ATOM 302 O ARG A 23 9.991 -2.070 0.737 1.00 0.00 O ATOM 303 CB ARG A 23 10.762 0.965 0.124 1.00 0.00 C ATOM 304 CG ARG A 23 11.848 0.042 -0.403 1.00 0.00 C ATOM 305 CD ARG A 23 12.884 0.806 -1.213 1.00 0.00 C ATOM 306 NE ARG A 23 13.788 1.573 -0.361 1.00 0.00 N ATOM 307 CZ ARG A 23 13.587 2.844 -0.031 1.00 0.00 C ATOM 308 NH1 ARG A 23 12.517 3.487 -0.479 1.00 0.00 N ATOM 309 NH2 ARG A 23 14.456 3.474 0.749 1.00 0.00 N ATOM 0 H ARG A 23 8.833 2.122 1.147 1.00 0.00 H new ATOM 0 HA ARG A 23 8.980 -0.059 -0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.577 1.750 -0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.120 1.453 1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.336 -0.461 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.399 -0.733 -1.024 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.461 0.105 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.378 1.480 -1.904 1.00 0.00 H new ATOM 0 HE ARG A 23 14.620 1.107 0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.846 3.006 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.365 4.463 -0.224 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.280 2.982 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.300 4.450 1.002 1.00 0.00 H new ATOM 323 N TYR A 24 9.631 -0.843 2.588 1.00 0.00 N ATOM 324 CA TYR A 24 9.868 -1.953 3.503 1.00 0.00 C ATOM 325 C TYR A 24 8.597 -2.311 4.266 1.00 0.00 C ATOM 326 O TYR A 24 7.780 -1.445 4.577 1.00 0.00 O ATOM 327 CB TYR A 24 10.985 -1.601 4.487 1.00 0.00 C ATOM 328 CG TYR A 24 12.354 -1.529 3.848 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.666 -0.527 2.938 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.335 -2.463 4.155 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.915 -0.458 2.352 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.587 -2.401 3.575 1.00 0.00 C ATOM 333 CZ TYR A 24 14.872 -1.397 2.674 1.00 0.00 C ATOM 334 OH TYR A 24 16.118 -1.331 2.093 1.00 0.00 O ATOM 0 H TYR A 24 9.401 0.039 3.046 1.00 0.00 H new ATOM 0 HA TYR A 24 10.172 -2.818 2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.759 -0.641 4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.004 -2.345 5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.919 0.211 2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.115 -3.251 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.141 0.327 1.646 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.339 -3.135 3.826 1.00 0.00 H new ATOM 0 HH TYR A 24 16.674 -2.065 2.428 1.00 0.00 H new ATOM 344 N GLY A 25 8.437 -3.596 4.567 1.00 0.00 N ATOM 345 CA GLY A 25 7.264 -4.048 5.293 1.00 0.00 C ATOM 346 C GLY A 25 7.262 -3.587 6.737 1.00 0.00 C ATOM 347 O GLY A 25 6.226 -3.182 7.265 1.00 0.00 O ATOM 0 H GLY A 25 9.099 -4.332 4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.368 -3.678 4.795 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.219 -5.137 5.262 1.00 0.00 H new ATOM 351 N SER A 26 8.424 -3.651 7.378 1.00 0.00 N ATOM 352 CA SER A 26 8.552 -3.242 8.772 1.00 0.00 C ATOM 353 C SER A 26 8.154 -1.780 8.948 1.00 0.00 C ATOM 354 O SER A 26 7.481 -1.419 9.914 1.00 0.00 O ATOM 355 CB SER A 26 9.986 -3.454 9.259 1.00 0.00 C ATOM 356 OG SER A 26 10.217 -4.812 9.591 1.00 0.00 O ATOM 0 H SER A 26 9.291 -3.982 6.954 1.00 0.00 H new ATOM 0 HA SER A 26 7.879 -3.858 9.368 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.686 -3.142 8.484 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.174 -2.826 10.130 1.00 0.00 H new ATOM 0 HG SER A 26 11.141 -4.921 9.898 1.00 0.00 H new ATOM 362 N SER A 27 8.574 -0.941 8.006 1.00 0.00 N ATOM 363 CA SER A 27 8.266 0.483 8.057 1.00 0.00 C ATOM 364 C SER A 27 6.759 0.710 8.136 1.00 0.00 C ATOM 365 O SER A 27 6.277 1.463 8.983 1.00 0.00 O ATOM 366 CB SER A 27 8.836 1.194 6.829 1.00 0.00 C ATOM 367 OG SER A 27 10.237 1.001 6.732 1.00 0.00 O ATOM 0 H SER A 27 9.129 -1.223 7.198 1.00 0.00 H new ATOM 0 HA SER A 27 8.726 0.897 8.954 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.351 0.817 5.929 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.616 2.260 6.887 1.00 0.00 H new ATOM 0 HG SER A 27 10.577 1.464 5.938 1.00 0.00 H new ATOM 373 N LEU A 28 6.021 0.053 7.248 1.00 0.00 N ATOM 374 CA LEU A 28 4.568 0.182 7.216 1.00 0.00 C ATOM 375 C LEU A 28 3.971 -0.042 8.602 1.00 0.00 C ATOM 376 O LEU A 28 3.359 0.857 9.180 1.00 0.00 O ATOM 377 CB LEU A 28 3.970 -0.815 6.223 1.00 0.00 C ATOM 378 CG LEU A 28 2.457 -1.021 6.307 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.724 0.282 6.028 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.011 -2.104 5.336 1.00 0.00 C ATOM 0 H LEU A 28 6.404 -0.574 6.541 1.00 0.00 H new ATOM 0 HA LEU A 28 4.324 1.195 6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.216 -0.484 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.456 -1.779 6.370 1.00 0.00 H new ATOM 0 HG LEU A 28 2.210 -1.344 7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.649 0.116 6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.020 1.031 6.763 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.977 0.635 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.932 -2.237 5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.272 -1.811 4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.510 -3.041 5.583 1.00 0.00 H new ATOM 392 N THR A 29 4.154 -1.248 9.131 1.00 0.00 N ATOM 393 CA THR A 29 3.634 -1.590 10.449 1.00 0.00 C ATOM 394 C THR A 29 4.019 -0.538 11.483 1.00 0.00 C ATOM 395 O THR A 29 3.159 0.031 12.155 1.00 0.00 O ATOM 396 CB THR A 29 4.150 -2.964 10.916 1.00 0.00 C ATOM 397 OG1 THR A 29 3.719 -3.984 10.008 1.00 0.00 O ATOM 398 CG2 THR A 29 3.650 -3.282 12.318 1.00 0.00 C ATOM 0 H THR A 29 4.658 -2.004 8.667 1.00 0.00 H new ATOM 0 HA THR A 29 2.548 -1.627 10.360 1.00 0.00 H new ATOM 0 HB THR A 29 5.239 -2.931 10.934 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.053 -4.854 10.311 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.027 -4.257 12.626 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.004 -2.520 13.012 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.560 -3.297 12.321 1.00 0.00 H new ATOM 406 N VAL A 30 5.318 -0.282 11.605 1.00 0.00 N ATOM 407 CA VAL A 30 5.817 0.704 12.556 1.00 0.00 C ATOM 408 C VAL A 30 5.082 2.032 12.407 1.00 0.00 C ATOM 409 O VAL A 30 5.037 2.837 13.338 1.00 0.00 O ATOM 410 CB VAL A 30 7.328 0.944 12.375 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.817 2.016 13.337 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.099 -0.352 12.572 1.00 0.00 C ATOM 0 H VAL A 30 6.044 -0.744 11.057 1.00 0.00 H new ATOM 0 HA VAL A 30 5.637 0.302 13.553 1.00 0.00 H new ATOM 0 HB VAL A 30 7.504 1.295 11.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.886 2.172 13.195 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.285 2.948 13.144 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.630 1.697 14.362 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.165 -0.165 12.441 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.919 -0.733 13.577 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.767 -1.088 11.840 1.00 0.00 H new ATOM 422 N HIS A 31 4.505 2.254 11.231 1.00 0.00 N ATOM 423 CA HIS A 31 3.770 3.484 10.960 1.00 0.00 C ATOM 424 C HIS A 31 2.305 3.342 11.365 1.00 0.00 C ATOM 425 O HIS A 31 1.732 4.243 11.977 1.00 0.00 O ATOM 426 CB HIS A 31 3.868 3.847 9.478 1.00 0.00 C ATOM 427 CG HIS A 31 2.661 4.563 8.955 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.612 5.931 8.788 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.455 4.093 8.559 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.427 6.272 8.314 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.706 5.175 8.166 1.00 0.00 N ATOM 0 H HIS A 31 4.532 1.598 10.450 1.00 0.00 H new ATOM 0 HA HIS A 31 4.217 4.283 11.552 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.747 4.473 9.323 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.019 2.936 8.899 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.372 6.578 8.998 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.140 3.060 8.553 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.103 7.277 8.086 1.00 0.00 H new ATOM 439 N GLN A 32 1.708 2.207 11.018 1.00 0.00 N ATOM 440 CA GLN A 32 0.310 1.949 11.344 1.00 0.00 C ATOM 441 C GLN A 32 0.056 2.136 12.837 1.00 0.00 C ATOM 442 O GLN A 32 -1.091 2.211 13.276 1.00 0.00 O ATOM 443 CB GLN A 32 -0.080 0.532 10.923 1.00 0.00 C ATOM 444 CG GLN A 32 0.230 0.223 9.467 1.00 0.00 C ATOM 445 CD GLN A 32 -0.461 -1.035 8.977 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.033 -2.145 9.174 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.610 -0.867 8.334 1.00 0.00 N ATOM 0 H GLN A 32 2.170 1.452 10.512 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.303 2.665 10.797 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.443 -0.184 11.557 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.147 0.391 11.097 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.076 1.066 8.848 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.307 0.112 9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.983 0.072 8.193 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.120 -1.677 7.981 1.00 0.00 H new ATOM 456 N ARG A 33 1.134 2.211 13.610 1.00 0.00 N ATOM 457 CA ARG A 33 1.028 2.388 15.054 1.00 0.00 C ATOM 458 C ARG A 33 0.079 3.534 15.392 1.00 0.00 C ATOM 459 O ARG A 33 -0.677 3.461 16.362 1.00 0.00 O ATOM 460 CB ARG A 33 2.406 2.658 15.659 1.00 0.00 C ATOM 461 CG ARG A 33 3.324 1.446 15.649 1.00 0.00 C ATOM 462 CD ARG A 33 4.353 1.517 16.766 1.00 0.00 C ATOM 463 NE ARG A 33 3.795 1.103 18.051 1.00 0.00 N ATOM 464 CZ ARG A 33 4.393 1.322 19.216 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.561 1.947 19.259 1.00 0.00 N ATOM 466 NH2 ARG A 33 3.822 0.915 20.343 1.00 0.00 N ATOM 0 H ARG A 33 2.091 2.152 13.261 1.00 0.00 H new ATOM 0 HA ARG A 33 0.626 1.468 15.479 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.883 3.469 15.108 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.282 3.001 16.686 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.731 0.538 15.757 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.833 1.382 14.687 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.202 0.881 16.518 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.731 2.536 16.846 1.00 0.00 H new ATOM 0 HE ARG A 33 2.897 0.619 18.053 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.003 2.261 18.395 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.018 2.114 20.156 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.923 0.434 20.314 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.282 1.084 21.238 1.00 0.00 H new ATOM 480 N ILE A 34 0.124 4.591 14.588 1.00 0.00 N ATOM 481 CA ILE A 34 -0.731 5.751 14.802 1.00 0.00 C ATOM 482 C ILE A 34 -2.192 5.415 14.523 1.00 0.00 C ATOM 483 O ILE A 34 -3.100 6.071 15.036 1.00 0.00 O ATOM 484 CB ILE A 34 -0.309 6.934 13.912 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.970 6.827 12.536 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.206 6.980 13.775 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.446 5.681 11.701 1.00 0.00 C ATOM 0 H ILE A 34 0.744 4.667 13.782 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.619 6.037 15.848 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.640 7.860 14.383 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.046 6.708 12.667 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.816 7.760 11.995 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.489 7.822 13.143 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.657 7.098 14.760 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.559 6.053 13.324 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.960 5.667 10.740 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.624 5.809 11.539 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.624 4.740 12.222 1.00 0.00 H new ATOM 499 N HIS A 35 -2.413 4.389 13.707 1.00 0.00 N ATOM 500 CA HIS A 35 -3.765 3.964 13.361 1.00 0.00 C ATOM 501 C HIS A 35 -4.345 3.062 14.447 1.00 0.00 C ATOM 502 O HIS A 35 -5.557 2.856 14.516 1.00 0.00 O ATOM 503 CB HIS A 35 -3.764 3.232 12.019 1.00 0.00 C ATOM 504 CG HIS A 35 -3.398 4.106 10.860 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.956 5.350 10.650 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.523 3.912 9.846 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.442 5.881 9.555 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.569 5.029 9.048 1.00 0.00 N ATOM 0 H HIS A 35 -1.673 3.837 13.273 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.390 4.853 13.280 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.064 2.398 12.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.753 2.808 11.845 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.904 3.041 9.693 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.693 6.848 9.144 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.019 5.177 8.202 1.00 0.00 H new ATOM 516 N THR A 36 -3.471 2.525 15.293 1.00 0.00 N ATOM 517 CA THR A 36 -3.896 1.643 16.373 1.00 0.00 C ATOM 518 C THR A 36 -3.552 2.236 17.734 1.00 0.00 C ATOM 519 O THR A 36 -2.387 2.496 18.032 1.00 0.00 O ATOM 520 CB THR A 36 -3.246 0.252 16.251 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.660 -0.579 17.342 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.729 0.364 16.240 1.00 0.00 C ATOM 0 H THR A 36 -2.465 2.686 15.251 1.00 0.00 H new ATOM 0 HA THR A 36 -4.978 1.538 16.289 1.00 0.00 H new ATOM 0 HB THR A 36 -3.569 -0.195 15.311 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.244 -1.462 17.257 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.291 -0.631 16.153 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.415 0.974 15.393 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.392 0.829 17.166 1.00 0.00 H new