USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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 150:sc= -4.07 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -3.63! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.24 K(o=-20,f=-23) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0947 X(o=-20,f=-20) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.88! C(o=-20!,f=-23!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= -0.065 (180deg=-1.12) USER MOD Single : A 19 HIS : no HD1:sc= -0.386 X(o=-0.39,f=-0.059) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1.06 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 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 1.159 -3.673 1.00 0.00 N ATOM 103 CA LYS A 11 5.883 0.314 -2.646 1.00 0.00 C ATOM 104 C LYS A 11 5.059 -0.952 -2.434 1.00 0.00 C ATOM 105 O LYS A 11 3.831 -0.943 -2.519 1.00 0.00 O ATOM 106 CB LYS A 11 6.002 1.084 -1.329 1.00 0.00 C ATOM 107 CG LYS A 11 6.542 2.494 -1.495 1.00 0.00 C ATOM 108 CD LYS A 11 8.011 2.487 -1.884 1.00 0.00 C ATOM 109 CE LYS A 11 8.189 2.514 -3.394 1.00 0.00 C ATOM 110 NZ LYS A 11 8.282 3.906 -3.916 1.00 0.00 N ATOM 0 HA LYS A 11 6.879 0.026 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.021 1.133 -0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.654 0.532 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.965 3.018 -2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.414 3.045 -0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.509 3.350 -1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.492 1.598 -1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.091 1.964 -3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.351 2.004 -3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.403 3.882 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.411 4.424 -3.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.097 4.385 -3.483 1.00 0.00 H new ATOM 124 N PRO A 12 5.748 -2.067 -2.149 1.00 0.00 N ATOM 125 CA PRO A 12 5.099 -3.360 -1.916 1.00 0.00 C ATOM 126 C PRO A 12 4.319 -3.391 -0.607 1.00 0.00 C ATOM 127 O PRO A 12 3.565 -4.328 -0.344 1.00 0.00 O ATOM 128 CB PRO A 12 6.274 -4.341 -1.861 1.00 0.00 C ATOM 129 CG PRO A 12 7.439 -3.514 -1.440 1.00 0.00 C ATOM 130 CD PRO A 12 7.214 -2.150 -2.031 1.00 0.00 C ATOM 0 HA PRO A 12 4.366 -3.593 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.084 -5.147 -1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.448 -4.805 -2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.508 -3.462 -0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.374 -3.945 -1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.611 -1.363 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.702 -2.047 -3.000 1.00 0.00 H new ATOM 138 N TYR A 13 4.504 -2.360 0.211 1.00 0.00 N ATOM 139 CA TYR A 13 3.818 -2.270 1.494 1.00 0.00 C ATOM 140 C TYR A 13 3.175 -0.898 1.674 1.00 0.00 C ATOM 141 O TYR A 13 3.849 0.078 2.003 1.00 0.00 O ATOM 142 CB TYR A 13 4.796 -2.541 2.639 1.00 0.00 C ATOM 143 CG TYR A 13 5.612 -3.801 2.454 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.103 -5.041 2.817 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.891 -3.750 1.914 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.845 -6.194 2.650 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.640 -4.898 1.742 1.00 0.00 C ATOM 148 CZ TYR A 13 7.112 -6.118 2.112 1.00 0.00 C ATOM 149 OH TYR A 13 7.854 -7.264 1.942 1.00 0.00 O ATOM 0 H TYR A 13 5.123 -1.575 0.008 1.00 0.00 H new ATOM 0 HA TYR A 13 3.031 -3.024 1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.472 -1.692 2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.238 -2.613 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.110 -5.105 3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.307 -2.797 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.435 -7.150 2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.633 -4.841 1.321 1.00 0.00 H new ATOM 0 HH TYR A 13 8.723 -7.036 1.550 1.00 0.00 H new ATOM 159 N LYS A 14 1.867 -0.832 1.455 1.00 0.00 N ATOM 160 CA LYS A 14 1.129 0.418 1.593 1.00 0.00 C ATOM 161 C LYS A 14 0.010 0.279 2.619 1.00 0.00 C ATOM 162 O LYS A 14 -0.765 -0.678 2.582 1.00 0.00 O ATOM 163 CB LYS A 14 0.548 0.843 0.243 1.00 0.00 C ATOM 164 CG LYS A 14 -0.427 2.004 0.339 1.00 0.00 C ATOM 165 CD LYS A 14 -0.481 2.795 -0.958 1.00 0.00 C ATOM 166 CE LYS A 14 -1.414 2.146 -1.968 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.780 0.976 -2.637 1.00 0.00 N ATOM 0 H LYS A 14 1.295 -1.631 1.181 1.00 0.00 H new ATOM 0 HA LYS A 14 1.823 1.184 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.365 1.120 -0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.042 -0.009 -0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.421 1.627 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.131 2.662 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.817 3.811 -0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.520 2.870 -1.382 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.327 1.826 -1.466 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.704 2.881 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.139 0.896 -3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.252 1.105 -2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.009 0.109 -2.111 1.00 0.00 H new ATOM 181 N CYS A 15 -0.071 1.239 3.535 1.00 0.00 N ATOM 182 CA CYS A 15 -1.096 1.224 4.571 1.00 0.00 C ATOM 183 C CYS A 15 -2.473 0.955 3.970 1.00 0.00 C ATOM 184 O CYS A 15 -2.713 1.231 2.795 1.00 0.00 O ATOM 185 CB CYS A 15 -1.108 2.556 5.325 1.00 0.00 C ATOM 186 SG CYS A 15 -1.531 2.407 7.090 1.00 0.00 S ATOM 0 H CYS A 15 0.562 2.038 3.580 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.860 0.421 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.126 3.021 5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.822 3.226 4.846 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.933 3.347 7.760 1.00 0.00 H new ATOM 191 N ASP A 16 -3.373 0.416 4.785 1.00 0.00 N ATOM 192 CA ASP A 16 -4.726 0.111 4.336 1.00 0.00 C ATOM 193 C ASP A 16 -5.741 1.033 5.004 1.00 0.00 C ATOM 194 O ASP A 16 -6.941 0.757 5.001 1.00 0.00 O ATOM 195 CB ASP A 16 -5.069 -1.349 4.636 1.00 0.00 C ATOM 196 CG ASP A 16 -6.145 -1.892 3.717 1.00 0.00 C ATOM 197 OD1 ASP A 16 -7.341 -1.713 4.031 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.792 -2.496 2.683 1.00 0.00 O ATOM 0 H ASP A 16 -3.190 0.181 5.761 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.770 0.272 3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.170 -1.958 4.538 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.401 -1.436 5.671 1.00 0.00 H new ATOM 203 N VAL A 17 -5.252 2.128 5.576 1.00 0.00 N ATOM 204 CA VAL A 17 -6.116 3.091 6.247 1.00 0.00 C ATOM 205 C VAL A 17 -5.858 4.507 5.744 1.00 0.00 C ATOM 206 O VAL A 17 -6.785 5.301 5.587 1.00 0.00 O ATOM 207 CB VAL A 17 -5.915 3.056 7.774 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.460 2.776 8.115 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.376 4.363 8.402 1.00 0.00 C ATOM 0 H VAL A 17 -4.261 2.370 5.588 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.143 2.809 6.016 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.521 2.248 8.184 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.338 2.755 9.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.168 1.812 7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.830 3.560 7.694 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.227 4.321 9.481 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.798 5.189 7.988 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.434 4.516 8.188 1.00 0.00 H new ATOM 219 N CYS A 18 -4.590 4.817 5.492 1.00 0.00 N ATOM 220 CA CYS A 18 -4.207 6.137 5.005 1.00 0.00 C ATOM 221 C CYS A 18 -3.533 6.039 3.640 1.00 0.00 C ATOM 222 O CYS A 18 -3.220 7.053 3.016 1.00 0.00 O ATOM 223 CB CYS A 18 -3.269 6.818 6.003 1.00 0.00 C ATOM 224 SG CYS A 18 -1.586 6.120 6.037 1.00 0.00 S ATOM 0 H CYS A 18 -3.810 4.171 5.617 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.112 6.736 4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.206 7.879 5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.702 6.744 7.001 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.641 4.873 6.399 1.00 0.00 H new ATOM 229 N HIS A 19 -3.311 4.811 3.182 1.00 0.00 N ATOM 230 CA HIS A 19 -2.674 4.580 1.891 1.00 0.00 C ATOM 231 C HIS A 19 -1.246 5.117 1.885 1.00 0.00 C ATOM 232 O HIS A 19 -0.868 5.895 1.010 1.00 0.00 O ATOM 233 CB HIS A 19 -3.484 5.240 0.774 1.00 0.00 C ATOM 234 CG HIS A 19 -4.848 4.648 0.593 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.574 4.773 -0.572 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.617 3.923 1.438 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.732 4.152 -0.436 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.783 3.627 0.775 1.00 0.00 N ATOM 0 H HIS A 19 -3.563 3.961 3.686 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.639 3.504 1.718 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.584 6.304 0.989 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.933 5.155 -0.162 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.362 3.631 2.446 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.505 4.085 -1.187 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.562 3.089 1.156 1.00 0.00 H new ATOM 246 N LYS A 20 -0.458 4.697 2.868 1.00 0.00 N ATOM 247 CA LYS A 20 0.929 5.134 2.978 1.00 0.00 C ATOM 248 C LYS A 20 1.882 4.050 2.484 1.00 0.00 C ATOM 249 O LYS A 20 2.034 3.007 3.121 1.00 0.00 O ATOM 250 CB LYS A 20 1.258 5.496 4.428 1.00 0.00 C ATOM 251 CG LYS A 20 0.996 6.953 4.766 1.00 0.00 C ATOM 252 CD LYS A 20 2.170 7.836 4.374 1.00 0.00 C ATOM 253 CE LYS A 20 3.354 7.636 5.308 1.00 0.00 C ATOM 254 NZ LYS A 20 4.336 8.750 5.205 1.00 0.00 N ATOM 0 H LYS A 20 -0.756 4.054 3.601 1.00 0.00 H new ATOM 0 HA LYS A 20 1.056 6.017 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.668 4.866 5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.307 5.270 4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.097 7.291 4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.807 7.051 5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.470 7.611 3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.863 8.882 4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.997 7.560 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.848 6.694 5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.128 8.576 5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.696 8.807 4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.872 9.646 5.455 1.00 0.00 H new ATOM 268 N SER A 21 2.522 4.304 1.347 1.00 0.00 N ATOM 269 CA SER A 21 3.459 3.349 0.767 1.00 0.00 C ATOM 270 C SER A 21 4.688 3.185 1.656 1.00 0.00 C ATOM 271 O SER A 21 5.078 4.108 2.373 1.00 0.00 O ATOM 272 CB SER A 21 3.883 3.803 -0.631 1.00 0.00 C ATOM 273 OG SER A 21 4.948 4.735 -0.563 1.00 0.00 O ATOM 0 H SER A 21 2.409 5.163 0.809 1.00 0.00 H new ATOM 0 HA SER A 21 2.956 2.385 0.691 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.189 2.939 -1.220 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.033 4.254 -1.144 1.00 0.00 H new ATOM 0 HG SER A 21 5.202 5.009 -1.469 1.00 0.00 H new ATOM 279 N PHE A 22 5.295 2.004 1.604 1.00 0.00 N ATOM 280 CA PHE A 22 6.480 1.718 2.405 1.00 0.00 C ATOM 281 C PHE A 22 7.360 0.676 1.720 1.00 0.00 C ATOM 282 O PHE A 22 7.040 -0.513 1.712 1.00 0.00 O ATOM 283 CB PHE A 22 6.075 1.226 3.796 1.00 0.00 C ATOM 284 CG PHE A 22 5.341 2.256 4.606 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.037 3.196 5.350 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.956 2.285 4.624 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.365 4.145 6.096 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.279 3.232 5.369 1.00 0.00 C ATOM 289 CZ PHE A 22 3.984 4.163 6.106 1.00 0.00 C ATOM 0 H PHE A 22 4.986 1.230 1.016 1.00 0.00 H new ATOM 0 HA PHE A 22 7.051 2.641 2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.446 0.342 3.691 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.969 0.918 4.338 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.117 3.186 5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.399 1.560 4.049 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.919 4.872 6.671 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.199 3.244 5.375 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.457 4.904 6.689 1.00 0.00 H new ATOM 299 N ARG A 23 8.469 1.131 1.148 1.00 0.00 N ATOM 300 CA ARG A 23 9.395 0.239 0.460 1.00 0.00 C ATOM 301 C ARG A 23 9.664 -1.012 1.290 1.00 0.00 C ATOM 302 O ARG A 23 9.932 -2.084 0.748 1.00 0.00 O ATOM 303 CB ARG A 23 10.711 0.963 0.167 1.00 0.00 C ATOM 304 CG ARG A 23 11.760 0.077 -0.485 1.00 0.00 C ATOM 305 CD ARG A 23 13.014 0.864 -0.833 1.00 0.00 C ATOM 306 NE ARG A 23 12.794 1.777 -1.951 1.00 0.00 N ATOM 307 CZ ARG A 23 13.757 2.507 -2.505 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.998 2.429 -2.047 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.478 3.315 -3.520 1.00 0.00 N ATOM 0 H ARG A 23 8.749 2.112 1.147 1.00 0.00 H new ATOM 0 HA ARG A 23 8.937 -0.063 -0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.511 1.814 -0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.112 1.362 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.017 -0.741 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.348 -0.372 -1.389 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.340 1.431 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.819 0.172 -1.083 1.00 0.00 H new ATOM 0 HE ARG A 23 11.850 1.859 -2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.216 1.808 -1.268 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.735 2.990 -2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.524 3.376 -3.876 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.218 3.875 -3.944 1.00 0.00 H new ATOM 323 N TYR A 24 9.591 -0.867 2.609 1.00 0.00 N ATOM 324 CA TYR A 24 9.830 -1.984 3.515 1.00 0.00 C ATOM 325 C TYR A 24 8.589 -2.283 4.350 1.00 0.00 C ATOM 326 O TYR A 24 7.895 -1.372 4.800 1.00 0.00 O ATOM 327 CB TYR A 24 11.015 -1.680 4.433 1.00 0.00 C ATOM 328 CG TYR A 24 12.353 -1.726 3.730 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.626 -0.885 2.658 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.344 -2.609 4.139 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.846 -0.925 2.012 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.568 -2.654 3.500 1.00 0.00 C ATOM 333 CZ TYR A 24 14.815 -1.810 2.437 1.00 0.00 C ATOM 334 OH TYR A 24 16.032 -1.852 1.798 1.00 0.00 O ATOM 0 H TYR A 24 9.368 0.013 3.074 1.00 0.00 H new ATOM 0 HA TYR A 24 10.062 -2.863 2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.879 -0.692 4.873 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.021 -2.397 5.254 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.871 -0.188 2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.155 -3.272 4.971 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.040 -0.267 1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.328 -3.346 3.831 1.00 0.00 H new ATOM 0 HH TYR A 24 16.601 -2.529 2.221 1.00 0.00 H new ATOM 344 N GLY A 25 8.315 -3.568 4.554 1.00 0.00 N ATOM 345 CA GLY A 25 7.159 -3.966 5.335 1.00 0.00 C ATOM 346 C GLY A 25 7.243 -3.500 6.775 1.00 0.00 C ATOM 347 O GLY A 25 6.242 -3.090 7.362 1.00 0.00 O ATOM 0 H GLY A 25 8.874 -4.341 4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.257 -3.559 4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.066 -5.052 5.313 1.00 0.00 H new ATOM 351 N SER A 26 8.442 -3.563 7.346 1.00 0.00 N ATOM 352 CA SER A 26 8.652 -3.150 8.729 1.00 0.00 C ATOM 353 C SER A 26 8.200 -1.708 8.939 1.00 0.00 C ATOM 354 O SER A 26 7.470 -1.406 9.883 1.00 0.00 O ATOM 355 CB SER A 26 10.127 -3.294 9.108 1.00 0.00 C ATOM 356 OG SER A 26 10.334 -2.994 10.477 1.00 0.00 O ATOM 0 H SER A 26 9.282 -3.896 6.873 1.00 0.00 H new ATOM 0 HA SER A 26 8.054 -3.797 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.461 -4.311 8.901 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.731 -2.628 8.491 1.00 0.00 H new ATOM 0 HG SER A 26 11.284 -3.095 10.694 1.00 0.00 H new ATOM 362 N SER A 27 8.641 -0.821 8.052 1.00 0.00 N ATOM 363 CA SER A 27 8.286 0.590 8.141 1.00 0.00 C ATOM 364 C SER A 27 6.771 0.767 8.207 1.00 0.00 C ATOM 365 O SER A 27 6.256 1.499 9.053 1.00 0.00 O ATOM 366 CB SER A 27 8.848 1.357 6.942 1.00 0.00 C ATOM 367 OG SER A 27 10.264 1.301 6.921 1.00 0.00 O ATOM 0 H SER A 27 9.245 -1.055 7.264 1.00 0.00 H new ATOM 0 HA SER A 27 8.722 0.991 9.056 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.450 0.937 6.018 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.522 2.396 6.986 1.00 0.00 H new ATOM 0 HG SER A 27 10.600 1.797 6.145 1.00 0.00 H new ATOM 373 N LEU A 28 6.064 0.090 7.309 1.00 0.00 N ATOM 374 CA LEU A 28 4.608 0.171 7.263 1.00 0.00 C ATOM 375 C LEU A 28 4.006 -0.068 8.644 1.00 0.00 C ATOM 376 O LEU A 28 3.366 0.815 9.216 1.00 0.00 O ATOM 377 CB LEU A 28 4.053 -0.849 6.268 1.00 0.00 C ATOM 378 CG LEU A 28 2.540 -1.068 6.306 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.805 0.222 5.978 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.137 -2.174 5.340 1.00 0.00 C ATOM 0 H LEU A 28 6.475 -0.521 6.603 1.00 0.00 H new ATOM 0 HA LEU A 28 4.334 1.174 6.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.329 -0.533 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.543 -1.806 6.447 1.00 0.00 H new ATOM 0 HG LEU A 28 2.262 -1.374 7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.730 0.046 6.010 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.070 0.987 6.708 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.088 0.559 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.057 -2.316 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.429 -1.897 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.636 -3.102 5.620 1.00 0.00 H new ATOM 392 N THR A 29 4.216 -1.268 9.176 1.00 0.00 N ATOM 393 CA THR A 29 3.696 -1.624 10.489 1.00 0.00 C ATOM 394 C THR A 29 4.070 -0.576 11.531 1.00 0.00 C ATOM 395 O THR A 29 3.204 -0.028 12.214 1.00 0.00 O ATOM 396 CB THR A 29 4.220 -2.998 10.949 1.00 0.00 C ATOM 397 OG1 THR A 29 3.801 -4.014 10.031 1.00 0.00 O ATOM 398 CG2 THR A 29 3.717 -3.330 12.345 1.00 0.00 C ATOM 0 H THR A 29 4.743 -2.010 8.716 1.00 0.00 H new ATOM 0 HA THR A 29 2.611 -1.670 10.396 1.00 0.00 H new ATOM 0 HB THR A 29 5.309 -2.957 10.973 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.139 -4.884 10.329 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.100 -4.305 12.648 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.062 -2.570 13.046 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.627 -3.353 12.343 1.00 0.00 H new ATOM 406 N VAL A 30 5.365 -0.300 11.649 1.00 0.00 N ATOM 407 CA VAL A 30 5.853 0.684 12.606 1.00 0.00 C ATOM 408 C VAL A 30 5.129 2.016 12.444 1.00 0.00 C ATOM 409 O VAL A 30 5.120 2.846 13.353 1.00 0.00 O ATOM 410 CB VAL A 30 7.368 0.914 12.452 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.849 1.980 13.425 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.128 -0.388 12.656 1.00 0.00 C ATOM 0 H VAL A 30 6.095 -0.745 11.093 1.00 0.00 H new ATOM 0 HA VAL A 30 5.653 0.284 13.600 1.00 0.00 H new ATOM 0 HB VAL A 30 7.563 1.267 11.439 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.922 2.128 13.301 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.328 2.916 13.226 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.643 1.660 14.446 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.197 -0.207 12.544 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.928 -0.773 13.656 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.804 -1.118 11.915 1.00 0.00 H new ATOM 422 N HIS A 31 4.521 2.214 11.278 1.00 0.00 N ATOM 423 CA HIS A 31 3.792 3.445 10.996 1.00 0.00 C ATOM 424 C HIS A 31 2.323 3.309 11.387 1.00 0.00 C ATOM 425 O HIS A 31 1.753 4.204 12.010 1.00 0.00 O ATOM 426 CB HIS A 31 3.906 3.801 9.513 1.00 0.00 C ATOM 427 CG HIS A 31 2.707 4.521 8.977 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.661 5.890 8.814 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.506 4.054 8.563 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.483 6.234 8.325 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.763 5.138 8.163 1.00 0.00 N ATOM 0 H HIS A 31 4.519 1.538 10.514 1.00 0.00 H new ATOM 0 HA HIS A 31 4.235 4.245 11.590 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.789 4.422 9.363 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.058 2.887 8.939 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.190 3.021 8.550 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.163 7.240 8.097 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.190 5.103 7.800 1.00 0.00 H new ATOM 439 N GLN A 32 1.719 2.185 11.017 1.00 0.00 N ATOM 440 CA GLN A 32 0.317 1.933 11.329 1.00 0.00 C ATOM 441 C GLN A 32 0.052 2.105 12.821 1.00 0.00 C ATOM 442 O GLN A 32 -1.099 2.190 13.251 1.00 0.00 O ATOM 443 CB GLN A 32 -0.081 0.524 10.887 1.00 0.00 C ATOM 444 CG GLN A 32 0.226 0.235 9.426 1.00 0.00 C ATOM 445 CD GLN A 32 -0.471 -1.012 8.919 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.051 -2.121 9.040 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.657 -0.838 8.348 1.00 0.00 N ATOM 0 H GLN A 32 2.178 1.434 10.501 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.286 2.660 10.785 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.439 -0.204 11.510 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.148 0.386 11.060 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.077 1.088 8.819 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.303 0.121 9.301 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.052 0.099 8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.173 -1.641 7.989 1.00 0.00 H new ATOM 456 N ARG A 33 1.123 2.154 13.606 1.00 0.00 N ATOM 457 CA ARG A 33 1.006 2.314 15.050 1.00 0.00 C ATOM 458 C ARG A 33 0.070 3.469 15.395 1.00 0.00 C ATOM 459 O ARG A 33 -0.681 3.403 16.368 1.00 0.00 O ATOM 460 CB ARG A 33 2.383 2.556 15.671 1.00 0.00 C ATOM 461 CG ARG A 33 3.346 1.395 15.488 1.00 0.00 C ATOM 462 CD ARG A 33 4.405 1.372 16.578 1.00 0.00 C ATOM 463 NE ARG A 33 5.463 2.350 16.334 1.00 0.00 N ATOM 464 CZ ARG A 33 6.664 2.290 16.899 1.00 0.00 C ATOM 465 NH1 ARG A 33 6.958 1.304 17.735 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.573 3.217 16.626 1.00 0.00 N ATOM 0 H ARG A 33 2.082 2.085 13.266 1.00 0.00 H new ATOM 0 HA ARG A 33 0.587 1.395 15.459 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.819 3.452 15.229 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.262 2.752 16.736 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.792 0.456 15.498 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.828 1.471 14.513 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.938 1.576 17.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.840 0.375 16.640 1.00 0.00 H new ATOM 0 HE ARG A 33 5.269 3.121 15.695 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.261 0.589 17.946 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.881 1.260 18.167 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.350 3.976 15.982 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.495 3.171 17.060 1.00 0.00 H new ATOM 480 N ILE A 34 0.122 4.526 14.591 1.00 0.00 N ATOM 481 CA ILE A 34 -0.721 5.695 14.811 1.00 0.00 C ATOM 482 C ILE A 34 -2.186 5.376 14.533 1.00 0.00 C ATOM 483 O ILE A 34 -3.086 6.028 15.064 1.00 0.00 O ATOM 484 CB ILE A 34 -0.287 6.877 13.923 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.948 6.779 12.547 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.228 6.909 13.788 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.416 5.644 11.700 1.00 0.00 C ATOM 0 H ILE A 34 0.739 4.597 13.782 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.605 5.976 15.858 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.610 7.805 14.395 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.023 6.651 12.677 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.801 7.719 12.015 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.519 7.749 13.158 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.679 7.021 14.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.573 5.979 13.335 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.930 5.635 10.739 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.653 5.781 11.538 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.587 4.697 12.212 1.00 0.00 H new ATOM 499 N HIS A 35 -2.419 4.368 13.699 1.00 0.00 N ATOM 500 CA HIS A 35 -3.776 3.960 13.352 1.00 0.00 C ATOM 501 C HIS A 35 -4.364 3.057 14.432 1.00 0.00 C ATOM 502 O HIS A 35 -5.577 2.853 14.493 1.00 0.00 O ATOM 503 CB HIS A 35 -3.785 3.237 12.006 1.00 0.00 C ATOM 504 CG HIS A 35 -3.406 4.113 10.852 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.961 5.357 10.637 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.519 3.921 9.848 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.434 5.891 9.550 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.555 5.039 9.052 1.00 0.00 N ATOM 0 H HIS A 35 -1.686 3.818 13.251 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.391 4.857 13.278 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.097 2.393 12.052 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.780 2.828 11.829 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.898 3.050 9.700 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.680 6.859 9.138 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.995 5.188 8.213 1.00 0.00 H new ATOM 516 N THR A 36 -3.497 2.518 15.284 1.00 0.00 N ATOM 517 CA THR A 36 -3.930 1.636 16.360 1.00 0.00 C ATOM 518 C THR A 36 -3.636 2.248 17.725 1.00 0.00 C ATOM 519 O THR A 36 -2.529 2.718 17.979 1.00 0.00 O ATOM 520 CB THR A 36 -3.244 0.259 16.268 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.808 -0.634 17.235 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.746 0.385 16.499 1.00 0.00 C ATOM 0 H THR A 36 -2.490 2.677 15.249 1.00 0.00 H new ATOM 0 HA THR A 36 -5.006 1.506 16.248 1.00 0.00 H new ATOM 0 HB THR A 36 -3.409 -0.139 15.267 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.368 -1.507 17.169 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.283 -0.599 16.429 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.315 1.043 15.744 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.564 0.802 17.490 1.00 0.00 H new