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 147:sc= -4.84 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -4.49! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.24 K(o=-22,f=-25) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0731 K(o=-22,f=-22) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -10! C(o=-22!,f=-24!) 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 (180deg=-0.937) USER MOD Single : A 19 HIS : no HD1:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0221 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 5.535 0.506 -4.071 1.00 0.00 N ATOM 103 CA LYS A 11 5.764 0.033 -2.711 1.00 0.00 C ATOM 104 C LYS A 11 4.910 -1.194 -2.410 1.00 0.00 C ATOM 105 O LYS A 11 3.680 -1.149 -2.446 1.00 0.00 O ATOM 106 CB LYS A 11 5.453 1.143 -1.704 1.00 0.00 C ATOM 107 CG LYS A 11 6.576 2.153 -1.545 1.00 0.00 C ATOM 108 CD LYS A 11 6.550 3.195 -2.650 1.00 0.00 C ATOM 109 CE LYS A 11 7.890 3.901 -2.783 1.00 0.00 C ATOM 110 NZ LYS A 11 8.107 4.891 -1.692 1.00 0.00 N ATOM 0 HA LYS A 11 6.814 -0.246 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.549 1.664 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.241 0.693 -0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.489 2.646 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.535 1.636 -1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.294 2.717 -3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.771 3.928 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.692 3.163 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.940 4.407 -3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.031 5.350 -1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.356 5.610 -1.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.085 4.405 -0.773 1.00 0.00 H new ATOM 124 N PRO A 12 5.575 -2.319 -2.106 1.00 0.00 N ATOM 125 CA PRO A 12 4.896 -3.579 -1.791 1.00 0.00 C ATOM 126 C PRO A 12 4.171 -3.528 -0.450 1.00 0.00 C ATOM 127 O PRO A 12 3.454 -4.461 -0.086 1.00 0.00 O ATOM 128 CB PRO A 12 6.040 -4.596 -1.742 1.00 0.00 C ATOM 129 CG PRO A 12 7.247 -3.791 -1.405 1.00 0.00 C ATOM 130 CD PRO A 12 7.041 -2.446 -2.044 1.00 0.00 C ATOM 0 HA PRO A 12 4.124 -3.820 -2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.855 -5.365 -0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.158 -5.106 -2.698 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.364 -3.696 -0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.152 -4.268 -1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.489 -1.647 -1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.491 -2.399 -3.036 1.00 0.00 H new ATOM 138 N TYR A 13 4.362 -2.435 0.279 1.00 0.00 N ATOM 139 CA TYR A 13 3.727 -2.263 1.580 1.00 0.00 C ATOM 140 C TYR A 13 3.096 -0.880 1.700 1.00 0.00 C ATOM 141 O TYR A 13 3.790 0.119 1.888 1.00 0.00 O ATOM 142 CB TYR A 13 4.749 -2.469 2.700 1.00 0.00 C ATOM 143 CG TYR A 13 5.589 -3.715 2.532 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.104 -4.960 2.911 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.867 -3.646 1.992 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.869 -6.101 2.760 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.639 -4.782 1.836 1.00 0.00 C ATOM 148 CZ TYR A 13 7.135 -6.006 2.222 1.00 0.00 C ATOM 149 OH TYR A 13 7.900 -7.140 2.068 1.00 0.00 O ATOM 0 H TYR A 13 4.952 -1.654 -0.009 1.00 0.00 H new ATOM 0 HA TYR A 13 2.939 -3.010 1.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.407 -1.601 2.744 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.224 -2.521 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.112 -5.038 3.331 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.264 -2.689 1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.478 -7.061 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.631 -4.711 1.414 1.00 0.00 H new ATOM 0 HH TYR A 13 8.765 -6.900 1.674 1.00 0.00 H new ATOM 159 N LYS A 14 1.772 -0.829 1.592 1.00 0.00 N ATOM 160 CA LYS A 14 1.043 0.430 1.690 1.00 0.00 C ATOM 161 C LYS A 14 -0.099 0.320 2.695 1.00 0.00 C ATOM 162 O LYS A 14 -0.911 -0.604 2.629 1.00 0.00 O ATOM 163 CB LYS A 14 0.495 0.833 0.320 1.00 0.00 C ATOM 164 CG LYS A 14 -0.500 1.980 0.377 1.00 0.00 C ATOM 165 CD LYS A 14 -0.697 2.615 -0.989 1.00 0.00 C ATOM 166 CE LYS A 14 -1.736 1.865 -1.808 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.153 0.675 -2.488 1.00 0.00 N ATOM 0 H LYS A 14 1.182 -1.646 1.436 1.00 0.00 H new ATOM 0 HA LYS A 14 1.736 1.197 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.326 1.116 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.015 -0.031 -0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.457 1.615 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.149 2.733 1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.008 3.653 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.252 2.627 -1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.552 1.548 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.164 2.535 -2.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.645 0.515 -3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.142 0.839 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.264 -0.161 -1.880 1.00 0.00 H new ATOM 181 N CYS A 15 -0.158 1.269 3.623 1.00 0.00 N ATOM 182 CA CYS A 15 -1.202 1.280 4.641 1.00 0.00 C ATOM 183 C CYS A 15 -2.576 1.064 4.013 1.00 0.00 C ATOM 184 O CYS A 15 -2.805 1.422 2.858 1.00 0.00 O ATOM 185 CB CYS A 15 -1.181 2.604 5.408 1.00 0.00 C ATOM 186 SG CYS A 15 -1.629 2.450 7.167 1.00 0.00 S ATOM 0 H CYS A 15 0.505 2.041 3.691 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.007 0.463 5.335 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.184 3.039 5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.869 3.301 4.928 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.968 3.327 7.862 1.00 0.00 H new ATOM 191 N ASP A 16 -3.486 0.477 4.783 1.00 0.00 N ATOM 192 CA ASP A 16 -4.838 0.215 4.304 1.00 0.00 C ATOM 193 C ASP A 16 -5.845 1.135 4.987 1.00 0.00 C ATOM 194 O ASP A 16 -7.049 0.880 4.966 1.00 0.00 O ATOM 195 CB ASP A 16 -5.215 -1.247 4.551 1.00 0.00 C ATOM 196 CG ASP A 16 -4.768 -2.158 3.425 1.00 0.00 C ATOM 197 OD1 ASP A 16 -5.548 -2.344 2.467 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.639 -2.685 3.501 1.00 0.00 O ATOM 0 H ASP A 16 -3.312 0.174 5.741 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.862 0.413 3.232 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.766 -1.582 5.486 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.296 -1.325 4.671 1.00 0.00 H new ATOM 203 N VAL A 17 -5.343 2.207 5.593 1.00 0.00 N ATOM 204 CA VAL A 17 -6.199 3.165 6.282 1.00 0.00 C ATOM 205 C VAL A 17 -5.925 4.588 5.806 1.00 0.00 C ATOM 206 O VAL A 17 -6.844 5.397 5.674 1.00 0.00 O ATOM 207 CB VAL A 17 -5.999 3.099 7.808 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.550 2.783 8.144 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.433 4.404 8.459 1.00 0.00 C ATOM 0 H VAL A 17 -4.349 2.433 5.620 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.229 2.897 6.045 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.622 2.297 8.204 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.428 2.741 9.226 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.277 1.821 7.710 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.904 3.561 7.737 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.285 4.340 9.537 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.838 5.225 8.059 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.487 4.583 8.248 1.00 0.00 H new ATOM 219 N CYS A 18 -4.656 4.886 5.549 1.00 0.00 N ATOM 220 CA CYS A 18 -4.260 6.211 5.087 1.00 0.00 C ATOM 221 C CYS A 18 -3.598 6.133 3.714 1.00 0.00 C ATOM 222 O CYS A 18 -3.282 7.156 3.106 1.00 0.00 O ATOM 223 CB CYS A 18 -3.303 6.859 6.090 1.00 0.00 C ATOM 224 SG CYS A 18 -1.631 6.135 6.097 1.00 0.00 S ATOM 0 H CYS A 18 -3.884 4.228 5.653 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.158 6.823 5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.226 7.923 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.729 6.773 7.090 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.703 4.880 6.427 1.00 0.00 H new ATOM 229 N HIS A 19 -3.392 4.912 3.232 1.00 0.00 N ATOM 230 CA HIS A 19 -2.769 4.699 1.930 1.00 0.00 C ATOM 231 C HIS A 19 -1.332 5.211 1.925 1.00 0.00 C ATOM 232 O HIS A 19 -0.921 5.931 1.014 1.00 0.00 O ATOM 233 CB HIS A 19 -3.576 5.398 0.835 1.00 0.00 C ATOM 234 CG HIS A 19 -4.664 4.547 0.257 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.177 4.739 -1.009 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.336 3.494 0.778 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.119 3.842 -1.240 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.235 3.074 -0.171 1.00 0.00 N ATOM 0 H HIS A 19 -3.647 4.055 3.723 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.755 3.627 1.732 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.016 6.308 1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.901 5.702 0.035 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.192 3.064 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.696 3.752 -2.148 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.886 2.296 -0.068 1.00 0.00 H new ATOM 246 N LYS A 20 -0.572 4.837 2.949 1.00 0.00 N ATOM 247 CA LYS A 20 0.819 5.257 3.064 1.00 0.00 C ATOM 248 C LYS A 20 1.761 4.157 2.585 1.00 0.00 C ATOM 249 O LYS A 20 1.946 3.147 3.264 1.00 0.00 O ATOM 250 CB LYS A 20 1.144 5.627 4.513 1.00 0.00 C ATOM 251 CG LYS A 20 0.907 7.092 4.835 1.00 0.00 C ATOM 252 CD LYS A 20 2.085 7.953 4.410 1.00 0.00 C ATOM 253 CE LYS A 20 3.274 7.770 5.341 1.00 0.00 C ATOM 254 NZ LYS A 20 4.455 8.558 4.893 1.00 0.00 N ATOM 0 H LYS A 20 -0.897 4.243 3.712 1.00 0.00 H new ATOM 0 HA LYS A 20 0.961 6.133 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.538 5.014 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.187 5.383 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.004 7.435 4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.738 7.208 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.376 7.696 3.392 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.786 9.001 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.996 8.075 6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.539 6.714 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.244 8.407 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.737 8.250 3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.210 9.569 4.872 1.00 0.00 H new ATOM 268 N SER A 21 2.354 4.361 1.413 1.00 0.00 N ATOM 269 CA SER A 21 3.276 3.384 0.843 1.00 0.00 C ATOM 270 C SER A 21 4.521 3.241 1.712 1.00 0.00 C ATOM 271 O SER A 21 4.874 4.148 2.467 1.00 0.00 O ATOM 272 CB SER A 21 3.674 3.796 -0.576 1.00 0.00 C ATOM 273 OG SER A 21 3.912 5.190 -0.654 1.00 0.00 O ATOM 0 H SER A 21 2.213 5.193 0.840 1.00 0.00 H new ATOM 0 HA SER A 21 2.769 2.420 0.805 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.570 3.253 -0.878 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.884 3.519 -1.274 1.00 0.00 H new ATOM 0 HG SER A 21 4.166 5.428 -1.570 1.00 0.00 H new ATOM 279 N PHE A 22 5.185 2.095 1.600 1.00 0.00 N ATOM 280 CA PHE A 22 6.391 1.832 2.375 1.00 0.00 C ATOM 281 C PHE A 22 7.288 0.825 1.660 1.00 0.00 C ATOM 282 O PHE A 22 7.002 -0.372 1.638 1.00 0.00 O ATOM 283 CB PHE A 22 6.025 1.307 3.765 1.00 0.00 C ATOM 284 CG PHE A 22 5.309 2.316 4.617 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.021 3.229 5.378 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.925 2.351 4.657 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.365 4.160 6.163 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.264 3.279 5.440 1.00 0.00 C ATOM 289 CZ PHE A 22 3.985 4.183 6.194 1.00 0.00 C ATOM 0 H PHE A 22 4.908 1.334 0.980 1.00 0.00 H new ATOM 0 HA PHE A 22 6.937 2.770 2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.397 0.423 3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.934 0.991 4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.101 3.214 5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.356 1.645 4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.931 4.868 6.751 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.184 3.297 5.462 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.470 4.907 6.807 1.00 0.00 H new ATOM 299 N ARG A 23 8.374 1.321 1.075 1.00 0.00 N ATOM 300 CA ARG A 23 9.312 0.467 0.357 1.00 0.00 C ATOM 301 C ARG A 23 9.562 -0.830 1.122 1.00 0.00 C ATOM 302 O ARG A 23 9.774 -1.885 0.523 1.00 0.00 O ATOM 303 CB ARG A 23 10.635 1.202 0.133 1.00 0.00 C ATOM 304 CG ARG A 23 11.732 0.320 -0.442 1.00 0.00 C ATOM 305 CD ARG A 23 11.646 0.242 -1.958 1.00 0.00 C ATOM 306 NE ARG A 23 12.848 -0.344 -2.545 1.00 0.00 N ATOM 307 CZ ARG A 23 12.945 -0.696 -3.822 1.00 0.00 C ATOM 308 NH1 ARG A 23 11.918 -0.522 -4.642 1.00 0.00 N ATOM 309 NH2 ARG A 23 14.073 -1.224 -4.282 1.00 0.00 N ATOM 0 H ARG A 23 8.625 2.309 1.084 1.00 0.00 H new ATOM 0 HA ARG A 23 8.873 0.220 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.465 2.042 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.975 1.618 1.081 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.706 0.713 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.654 -0.682 -0.020 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.777 -0.352 -2.242 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.495 1.242 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 23 13.657 -0.491 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.050 -0.117 -4.293 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.996 -0.794 -5.622 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.866 -1.360 -3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.147 -1.494 -5.263 1.00 0.00 H new ATOM 323 N TYR A 24 9.535 -0.744 2.447 1.00 0.00 N ATOM 324 CA TYR A 24 9.761 -1.909 3.293 1.00 0.00 C ATOM 325 C TYR A 24 8.519 -2.231 4.120 1.00 0.00 C ATOM 326 O TYR A 24 7.719 -1.349 4.429 1.00 0.00 O ATOM 327 CB TYR A 24 10.955 -1.670 4.219 1.00 0.00 C ATOM 328 CG TYR A 24 12.291 -1.745 3.514 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.525 -1.028 2.348 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.320 -2.532 4.016 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.744 -1.094 1.701 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.542 -2.603 3.377 1.00 0.00 C ATOM 333 CZ TYR A 24 14.749 -1.883 2.219 1.00 0.00 C ATOM 334 OH TYR A 24 15.965 -1.950 1.578 1.00 0.00 O ATOM 0 H TYR A 24 9.359 0.121 2.958 1.00 0.00 H new ATOM 0 HA TYR A 24 9.976 -2.759 2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.853 -0.689 4.684 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.935 -2.407 5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.741 -0.408 1.940 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.161 -3.098 4.922 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.909 -0.531 0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.331 -3.219 3.782 1.00 0.00 H new ATOM 0 HH TYR A 24 16.563 -2.548 2.073 1.00 0.00 H new ATOM 344 N GLY A 25 8.367 -3.503 4.476 1.00 0.00 N ATOM 345 CA GLY A 25 7.222 -3.920 5.264 1.00 0.00 C ATOM 346 C GLY A 25 7.296 -3.434 6.698 1.00 0.00 C ATOM 347 O GLY A 25 6.283 -3.058 7.286 1.00 0.00 O ATOM 0 H GLY A 25 9.016 -4.252 4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.310 -3.542 4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.156 -5.008 5.255 1.00 0.00 H new ATOM 351 N SER A 26 8.499 -3.443 7.262 1.00 0.00 N ATOM 352 CA SER A 26 8.702 -3.005 8.638 1.00 0.00 C ATOM 353 C SER A 26 8.211 -1.573 8.830 1.00 0.00 C ATOM 354 O SER A 26 7.468 -1.280 9.766 1.00 0.00 O ATOM 355 CB SER A 26 10.181 -3.104 9.015 1.00 0.00 C ATOM 356 OG SER A 26 10.548 -4.444 9.294 1.00 0.00 O ATOM 0 H SER A 26 9.348 -3.749 6.787 1.00 0.00 H new ATOM 0 HA SER A 26 8.124 -3.660 9.290 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.794 -2.718 8.200 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.380 -2.480 9.887 1.00 0.00 H new ATOM 0 HG SER A 26 11.498 -4.480 9.531 1.00 0.00 H new ATOM 362 N SER A 27 8.632 -0.685 7.935 1.00 0.00 N ATOM 363 CA SER A 27 8.240 0.718 8.007 1.00 0.00 C ATOM 364 C SER A 27 6.723 0.853 8.101 1.00 0.00 C ATOM 365 O SER A 27 6.205 1.599 8.933 1.00 0.00 O ATOM 366 CB SER A 27 8.756 1.477 6.783 1.00 0.00 C ATOM 367 OG SER A 27 10.161 1.343 6.655 1.00 0.00 O ATOM 0 H SER A 27 9.244 -0.912 7.152 1.00 0.00 H new ATOM 0 HA SER A 27 8.683 1.148 8.905 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.268 1.099 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.494 2.532 6.868 1.00 0.00 H new ATOM 0 HG SER A 27 10.466 1.836 5.865 1.00 0.00 H new ATOM 373 N LEU A 28 6.016 0.127 7.242 1.00 0.00 N ATOM 374 CA LEU A 28 4.558 0.164 7.227 1.00 0.00 C ATOM 375 C LEU A 28 3.993 -0.060 8.626 1.00 0.00 C ATOM 376 O LEU A 28 3.385 0.836 9.213 1.00 0.00 O ATOM 377 CB LEU A 28 4.011 -0.895 6.268 1.00 0.00 C ATOM 378 CG LEU A 28 2.507 -1.158 6.346 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.727 0.119 6.074 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.105 -2.249 5.365 1.00 0.00 C ATOM 0 H LEU A 28 6.429 -0.495 6.547 1.00 0.00 H new ATOM 0 HA LEU A 28 4.248 1.151 6.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.255 -0.594 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.534 -1.833 6.457 1.00 0.00 H new ATOM 0 HG LEU A 28 2.269 -1.497 7.354 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.658 -0.088 6.134 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.993 0.873 6.815 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.970 0.488 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.031 -2.423 5.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.358 -1.938 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.638 -3.169 5.606 1.00 0.00 H new ATOM 392 N THR A 29 4.200 -1.261 9.157 1.00 0.00 N ATOM 393 CA THR A 29 3.712 -1.603 10.487 1.00 0.00 C ATOM 394 C THR A 29 4.115 -0.546 11.509 1.00 0.00 C ATOM 395 O THR A 29 3.267 0.018 12.201 1.00 0.00 O ATOM 396 CB THR A 29 4.245 -2.973 10.946 1.00 0.00 C ATOM 397 OG1 THR A 29 3.803 -3.997 10.047 1.00 0.00 O ATOM 398 CG2 THR A 29 3.775 -3.292 12.357 1.00 0.00 C ATOM 0 H THR A 29 4.703 -2.013 8.686 1.00 0.00 H new ATOM 0 HA THR A 29 2.625 -1.647 10.423 1.00 0.00 H new ATOM 0 HB THR A 29 5.334 -2.933 10.944 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.148 -4.865 10.345 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.164 -4.264 12.659 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.138 -2.527 13.043 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.685 -3.314 12.381 1.00 0.00 H new ATOM 406 N VAL A 30 5.414 -0.280 11.598 1.00 0.00 N ATOM 407 CA VAL A 30 5.929 0.712 12.534 1.00 0.00 C ATOM 408 C VAL A 30 5.175 2.031 12.408 1.00 0.00 C ATOM 409 O VAL A 30 5.156 2.839 13.337 1.00 0.00 O ATOM 410 CB VAL A 30 7.432 0.969 12.310 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.932 2.061 13.242 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.226 -0.314 12.503 1.00 0.00 C ATOM 0 H VAL A 30 6.129 -0.738 11.033 1.00 0.00 H new ATOM 0 HA VAL A 30 5.782 0.307 13.535 1.00 0.00 H new ATOM 0 HB VAL A 30 7.576 1.307 11.284 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.995 2.228 13.069 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.384 2.983 13.049 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.776 1.756 14.277 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.285 -0.114 12.341 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.078 -0.685 13.517 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.885 -1.064 11.789 1.00 0.00 H new ATOM 422 N HIS A 31 4.554 2.243 11.252 1.00 0.00 N ATOM 423 CA HIS A 31 3.796 3.464 11.004 1.00 0.00 C ATOM 424 C HIS A 31 2.341 3.297 11.431 1.00 0.00 C ATOM 425 O HIS A 31 1.781 4.158 12.109 1.00 0.00 O ATOM 426 CB HIS A 31 3.866 3.841 9.524 1.00 0.00 C ATOM 427 CG HIS A 31 2.645 4.554 9.030 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.570 5.926 8.912 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.446 4.077 8.620 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.378 6.262 8.453 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.677 5.158 8.267 1.00 0.00 N ATOM 0 H HIS A 31 4.561 1.585 10.472 1.00 0.00 H new ATOM 0 HA HIS A 31 4.240 4.264 11.596 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.738 4.474 9.359 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.013 2.937 8.934 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.150 3.039 8.578 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.035 7.268 8.262 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.280 5.116 7.918 1.00 0.00 H new ATOM 439 N GLN A 32 1.735 2.184 11.028 1.00 0.00 N ATOM 440 CA GLN A 32 0.345 1.906 11.368 1.00 0.00 C ATOM 441 C GLN A 32 0.110 2.060 12.867 1.00 0.00 C ATOM 442 O GLN A 32 -1.031 2.150 13.320 1.00 0.00 O ATOM 443 CB GLN A 32 -0.038 0.494 10.922 1.00 0.00 C ATOM 444 CG GLN A 32 0.241 0.224 9.452 1.00 0.00 C ATOM 445 CD GLN A 32 -0.422 -1.047 8.957 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.103 -2.146 9.137 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.582 -0.903 8.327 1.00 0.00 N ATOM 0 H GLN A 32 2.185 1.461 10.466 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.282 2.628 10.845 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.509 -0.230 11.526 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.099 0.335 11.117 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.110 1.068 8.858 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.318 0.152 9.297 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.981 0.027 8.200 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.074 -1.722 7.970 1.00 0.00 H new ATOM 456 N ARG A 33 1.197 2.088 13.632 1.00 0.00 N ATOM 457 CA ARG A 33 1.108 2.229 15.080 1.00 0.00 C ATOM 458 C ARG A 33 0.140 3.346 15.460 1.00 0.00 C ATOM 459 O ARG A 33 -0.584 3.243 16.451 1.00 0.00 O ATOM 460 CB ARG A 33 2.490 2.515 15.671 1.00 0.00 C ATOM 461 CG ARG A 33 3.430 1.322 15.627 1.00 0.00 C ATOM 462 CD ARG A 33 4.503 1.417 16.701 1.00 0.00 C ATOM 463 NE ARG A 33 3.985 1.076 18.023 1.00 0.00 N ATOM 464 CZ ARG A 33 3.907 -0.168 18.483 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.311 -1.183 17.732 1.00 0.00 N ATOM 466 NH2 ARG A 33 3.424 -0.398 19.697 1.00 0.00 N ATOM 0 H ARG A 33 2.149 2.015 13.273 1.00 0.00 H new ATOM 0 HA ARG A 33 0.732 1.291 15.489 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.943 3.344 15.128 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.374 2.837 16.706 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.860 0.403 15.762 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.900 1.264 14.645 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.327 0.748 16.451 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.908 2.429 16.720 1.00 0.00 H new ATOM 0 HE ARG A 33 3.666 1.834 18.626 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.683 -1.010 16.798 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.250 -2.137 18.088 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.112 0.380 20.278 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.364 -1.353 20.050 1.00 0.00 H new ATOM 480 N ILE A 34 0.133 4.411 14.665 1.00 0.00 N ATOM 481 CA ILE A 34 -0.746 5.546 14.918 1.00 0.00 C ATOM 482 C ILE A 34 -2.205 5.178 14.664 1.00 0.00 C ATOM 483 O ILE A 34 -3.114 5.745 15.271 1.00 0.00 O ATOM 484 CB ILE A 34 -0.373 6.754 14.039 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.039 6.640 12.667 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.138 6.856 13.894 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.430 5.571 11.786 1.00 0.00 C ATOM 0 H ILE A 34 0.726 4.511 13.841 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.618 5.817 15.966 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.735 7.662 14.522 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.099 6.426 12.803 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.970 7.601 12.158 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.387 7.715 13.270 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.590 6.979 14.878 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.521 5.947 13.430 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.952 5.547 10.829 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.624 5.794 11.619 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.522 4.601 12.274 1.00 0.00 H new ATOM 499 N HIS A 35 -2.421 4.226 13.762 1.00 0.00 N ATOM 500 CA HIS A 35 -3.769 3.780 13.429 1.00 0.00 C ATOM 501 C HIS A 35 -4.309 2.836 14.499 1.00 0.00 C ATOM 502 O HIS A 35 -5.520 2.642 14.618 1.00 0.00 O ATOM 503 CB HIS A 35 -3.777 3.084 12.068 1.00 0.00 C ATOM 504 CG HIS A 35 -3.427 3.992 10.929 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.999 5.235 10.755 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.558 3.833 9.904 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.497 5.800 9.671 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.619 4.970 9.137 1.00 0.00 N ATOM 0 H HIS A 35 -1.680 3.749 13.249 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.414 4.657 13.384 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.072 2.253 12.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.765 2.659 11.892 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.932 2.971 9.723 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.760 6.775 9.287 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.075 5.145 8.292 1.00 0.00 H new ATOM 516 N THR A 36 -3.404 2.251 15.277 1.00 0.00 N ATOM 517 CA THR A 36 -3.789 1.326 16.336 1.00 0.00 C ATOM 518 C THR A 36 -3.471 1.901 17.711 1.00 0.00 C ATOM 519 O THR A 36 -2.406 2.478 17.922 1.00 0.00 O ATOM 520 CB THR A 36 -3.077 -0.031 16.183 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.566 -0.955 17.161 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.571 0.127 16.336 1.00 0.00 C ATOM 0 H THR A 36 -2.399 2.401 15.194 1.00 0.00 H new ATOM 0 HA THR A 36 -4.865 1.176 16.248 1.00 0.00 H new ATOM 0 HB THR A 36 -3.287 -0.415 15.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.109 -1.816 17.055 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.090 -0.845 16.224 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.197 0.807 15.571 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.346 0.532 17.323 1.00 0.00 H new