USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 488 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 26 HIS : no HE2:sc= -13.1! C(o=-15!,f=-28!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -1.9 F(o=-23!,f=-15) USER MOD Set 2.1: A 15 TYR OH : rot -166:sc= -1.03 USER MOD Set 2.2: A 45 SER OG : rot 36:sc= 1.91 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 166:sc= -0.67 (180deg=-1.41) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.017 USER MOD Single : A 20 GLN : amide:sc= -0.596 K(o=-0.6,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 101:sc= 1.31 USER MOD Single : A 22 SER OG : rot 166:sc= 2.12 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -0.298 (180deg=-1.23!) USER MOD Single : A 34 SER OG : rot 180:sc= -0.533 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -126:sc= 0.401 (180deg=0.051) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.305) USER MOD Single : A 44 CYS SG : rot 86:sc= -3.42! USER MOD Single : A 49 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.111) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -169:sc= -0.267 (180deg=-0.911) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 150:sc= -0.352 (180deg=-1.33!) USER MOD Single : A 56 LYS NZ :NH3+ -173:sc= -1.31 (180deg=-1.47) USER MOD Single : A 58 LYS NZ :NH3+ -149:sc= -0.156 (180deg=-1.16!) USER MOD Single : A 62 MET CE :methyl -110:sc= -0.698 (180deg=-0.835) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.118 -5.345 4.041 1.00 0.00 N ATOM 155 CA LYS A 11 -8.744 -4.102 3.304 1.00 0.00 C ATOM 156 C LYS A 11 -7.328 -3.640 3.676 1.00 0.00 C ATOM 157 O LYS A 11 -7.106 -3.055 4.711 1.00 0.00 O ATOM 158 CB LYS A 11 -9.777 -2.954 3.627 1.00 0.00 C ATOM 159 CG LYS A 11 -10.560 -3.244 4.930 1.00 0.00 C ATOM 160 CD LYS A 11 -9.603 -3.248 6.129 1.00 0.00 C ATOM 161 CE LYS A 11 -10.419 -3.334 7.417 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.528 -3.201 8.604 1.00 0.00 N ATOM 0 HA LYS A 11 -8.763 -4.324 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.249 -2.005 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.476 -2.848 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.333 -2.490 5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.064 -4.207 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.918 -4.093 6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.995 -2.343 6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.174 -2.548 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.949 -4.285 7.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.096 -3.261 9.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.824 -3.966 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.041 -2.282 8.572 1.00 0.00 H new ATOM 176 N MET A 12 -6.399 -3.924 2.807 1.00 0.00 N ATOM 177 CA MET A 12 -5.003 -3.520 3.077 1.00 0.00 C ATOM 178 C MET A 12 -4.916 -2.020 3.342 1.00 0.00 C ATOM 179 O MET A 12 -5.720 -1.252 2.851 1.00 0.00 O ATOM 180 CB MET A 12 -4.156 -3.853 1.820 1.00 0.00 C ATOM 181 CG MET A 12 -3.657 -5.298 1.895 1.00 0.00 C ATOM 182 SD MET A 12 -2.948 -6.002 0.387 1.00 0.00 S ATOM 183 CE MET A 12 -2.143 -4.490 -0.209 1.00 0.00 C ATOM 0 H MET A 12 -6.550 -4.416 1.927 1.00 0.00 H new ATOM 0 HA MET A 12 -4.637 -4.051 3.955 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.754 -3.712 0.920 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.309 -3.170 1.750 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.905 -5.356 2.682 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.491 -5.929 2.204 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.437 -4.741 -1.000 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.897 -3.806 -0.599 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.611 -4.012 0.614 1.00 0.00 H new ATOM 193 N SER A 13 -3.944 -1.634 4.115 1.00 0.00 N ATOM 194 CA SER A 13 -3.788 -0.198 4.421 1.00 0.00 C ATOM 195 C SER A 13 -3.234 0.529 3.203 1.00 0.00 C ATOM 196 O SER A 13 -2.708 -0.093 2.301 1.00 0.00 O ATOM 197 CB SER A 13 -2.795 -0.055 5.587 1.00 0.00 C ATOM 198 OG SER A 13 -3.522 -0.506 6.721 1.00 0.00 O ATOM 0 H SER A 13 -3.255 -2.252 4.545 1.00 0.00 H new ATOM 0 HA SER A 13 -4.754 0.232 4.687 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.900 -0.655 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.469 0.978 5.708 1.00 0.00 H new ATOM 0 HG SER A 13 -2.954 -0.449 7.518 1.00 0.00 H new ATOM 204 N SER A 14 -3.357 1.825 3.186 1.00 0.00 N ATOM 205 CA SER A 14 -2.837 2.573 2.029 1.00 0.00 C ATOM 206 C SER A 14 -1.356 2.314 1.873 1.00 0.00 C ATOM 207 O SER A 14 -0.822 2.376 0.783 1.00 0.00 O ATOM 208 CB SER A 14 -3.073 4.065 2.283 1.00 0.00 C ATOM 209 OG SER A 14 -2.321 4.341 3.452 1.00 0.00 O ATOM 0 H SER A 14 -3.791 2.387 3.918 1.00 0.00 H new ATOM 0 HA SER A 14 -3.345 2.256 1.118 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.737 4.670 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.131 4.282 2.430 1.00 0.00 H new ATOM 0 HG SER A 14 -2.417 5.288 3.687 1.00 0.00 H new ATOM 215 N TYR A 15 -0.716 2.030 2.973 1.00 0.00 N ATOM 216 CA TYR A 15 0.735 1.758 2.924 1.00 0.00 C ATOM 217 C TYR A 15 0.950 0.354 2.394 1.00 0.00 C ATOM 218 O TYR A 15 1.768 0.123 1.532 1.00 0.00 O ATOM 219 CB TYR A 15 1.312 1.846 4.364 1.00 0.00 C ATOM 220 CG TYR A 15 2.706 1.188 4.405 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.644 1.457 3.425 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.025 0.283 5.395 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.864 0.837 3.436 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.253 -0.340 5.399 1.00 0.00 C ATOM 225 CZ TYR A 15 5.177 -0.067 4.416 1.00 0.00 C ATOM 226 OH TYR A 15 6.377 -0.720 4.390 1.00 0.00 O ATOM 0 H TYR A 15 -1.140 1.976 3.899 1.00 0.00 H new ATOM 0 HA TYR A 15 1.231 2.483 2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.382 2.888 4.675 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.643 1.348 5.066 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.411 2.164 2.642 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.308 0.062 6.172 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.586 1.063 2.665 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.493 -1.048 6.179 1.00 0.00 H new ATOM 0 HH TYR A 15 6.352 -1.476 5.013 1.00 0.00 H new ATOM 236 N ALA A 16 0.222 -0.565 2.948 1.00 0.00 N ATOM 237 CA ALA A 16 0.358 -1.954 2.498 1.00 0.00 C ATOM 238 C ALA A 16 0.133 -2.031 0.999 1.00 0.00 C ATOM 239 O ALA A 16 0.662 -2.896 0.329 1.00 0.00 O ATOM 240 CB ALA A 16 -0.694 -2.805 3.213 1.00 0.00 C ATOM 0 H ALA A 16 -0.458 -0.408 3.691 1.00 0.00 H new ATOM 0 HA ALA A 16 1.358 -2.321 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.605 -3.842 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.538 -2.747 4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.689 -2.433 2.970 1.00 0.00 H new ATOM 246 N PHE A 17 -0.642 -1.105 0.487 1.00 0.00 N ATOM 247 CA PHE A 17 -0.905 -1.115 -0.967 1.00 0.00 C ATOM 248 C PHE A 17 0.346 -0.666 -1.690 1.00 0.00 C ATOM 249 O PHE A 17 0.627 -1.097 -2.782 1.00 0.00 O ATOM 250 CB PHE A 17 -2.085 -0.128 -1.259 1.00 0.00 C ATOM 251 CG PHE A 17 -3.352 -0.901 -1.650 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.532 -1.335 -2.951 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.344 -1.149 -0.715 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.686 -1.997 -3.311 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.496 -1.815 -1.082 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.665 -2.235 -2.379 1.00 0.00 C ATOM 0 H PHE A 17 -1.094 -0.357 1.013 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.174 -2.114 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.282 0.482 -0.378 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.806 0.553 -2.063 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.764 -1.154 -3.689 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.215 -0.820 0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.820 -2.330 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.265 -2.006 -0.349 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.569 -2.753 -2.665 1.00 0.00 H new ATOM 266 N PHE A 18 1.072 0.195 -1.055 1.00 0.00 N ATOM 267 CA PHE A 18 2.318 0.696 -1.676 1.00 0.00 C ATOM 268 C PHE A 18 3.408 -0.354 -1.523 1.00 0.00 C ATOM 269 O PHE A 18 4.393 -0.334 -2.234 1.00 0.00 O ATOM 270 CB PHE A 18 2.725 2.021 -0.974 1.00 0.00 C ATOM 271 CG PHE A 18 4.215 2.311 -1.193 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.170 1.653 -0.443 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.619 3.251 -2.124 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.505 1.928 -0.618 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.960 3.528 -2.300 1.00 0.00 C ATOM 276 CZ PHE A 18 6.905 2.867 -1.546 1.00 0.00 C ATOM 0 H PHE A 18 0.859 0.575 -0.133 1.00 0.00 H new ATOM 0 HA PHE A 18 2.169 0.888 -2.738 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.127 2.845 -1.365 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.515 1.953 0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.865 0.917 0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.881 3.771 -2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.244 1.407 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.268 4.263 -3.029 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.955 3.083 -1.681 1.00 0.00 H new ATOM 286 N VAL A 19 3.204 -1.269 -0.587 1.00 0.00 N ATOM 287 CA VAL A 19 4.209 -2.325 -0.374 1.00 0.00 C ATOM 288 C VAL A 19 4.056 -3.374 -1.410 1.00 0.00 C ATOM 289 O VAL A 19 5.011 -3.775 -1.997 1.00 0.00 O ATOM 290 CB VAL A 19 4.021 -2.967 1.014 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.961 -4.179 1.151 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.399 -1.949 2.081 1.00 0.00 C ATOM 0 H VAL A 19 2.387 -1.312 0.022 1.00 0.00 H new ATOM 0 HA VAL A 19 5.202 -1.879 -0.437 1.00 0.00 H new ATOM 0 HB VAL A 19 2.984 -3.282 1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.828 -4.633 2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.726 -4.911 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.995 -3.852 1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.270 -2.392 3.069 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.440 -1.653 1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.758 -1.072 1.990 1.00 0.00 H new ATOM 302 N GLN A 20 2.853 -3.819 -1.621 1.00 0.00 N ATOM 303 CA GLN A 20 2.677 -4.854 -2.639 1.00 0.00 C ATOM 304 C GLN A 20 3.146 -4.297 -3.967 1.00 0.00 C ATOM 305 O GLN A 20 3.538 -5.024 -4.862 1.00 0.00 O ATOM 306 CB GLN A 20 1.174 -5.289 -2.687 1.00 0.00 C ATOM 307 CG GLN A 20 0.331 -4.351 -3.607 1.00 0.00 C ATOM 308 CD GLN A 20 0.214 -4.940 -5.029 1.00 0.00 C ATOM 309 OE1 GLN A 20 1.025 -5.733 -5.464 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.785 -4.570 -5.782 1.00 0.00 N ATOM 0 H GLN A 20 2.008 -3.512 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 20 3.266 -5.740 -2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.103 -6.314 -3.050 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.760 -5.278 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.663 -4.215 -3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.796 -3.366 -3.653 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.472 -3.905 -5.427 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.879 -4.946 -6.725 1.00 0.00 H new ATOM 319 N THR A 21 3.125 -2.985 -4.038 1.00 0.00 N ATOM 320 CA THR A 21 3.559 -2.300 -5.270 1.00 0.00 C ATOM 321 C THR A 21 5.063 -2.139 -5.269 1.00 0.00 C ATOM 322 O THR A 21 5.695 -2.226 -6.304 1.00 0.00 O ATOM 323 CB THR A 21 2.911 -0.918 -5.305 1.00 0.00 C ATOM 324 OG1 THR A 21 1.520 -1.159 -5.311 1.00 0.00 O ATOM 325 CG2 THR A 21 3.180 -0.224 -6.638 1.00 0.00 C ATOM 0 H THR A 21 2.822 -2.368 -3.284 1.00 0.00 H new ATOM 0 HA THR A 21 3.264 -2.886 -6.140 1.00 0.00 H new ATOM 0 HB THR A 21 3.284 -0.316 -4.477 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.162 -1.031 -4.408 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.708 0.759 -6.638 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.255 -0.110 -6.779 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.769 -0.824 -7.450 1.00 0.00 H new ATOM 333 N SER A 22 5.618 -1.919 -4.090 1.00 0.00 N ATOM 334 CA SER A 22 7.099 -1.749 -3.988 1.00 0.00 C ATOM 335 C SER A 22 7.753 -3.103 -3.792 1.00 0.00 C ATOM 336 O SER A 22 8.947 -3.214 -3.785 1.00 0.00 O ATOM 337 CB SER A 22 7.412 -0.866 -2.768 1.00 0.00 C ATOM 338 OG SER A 22 7.122 0.451 -3.212 1.00 0.00 O ATOM 0 H SER A 22 5.109 -1.852 -3.208 1.00 0.00 H new ATOM 0 HA SER A 22 7.479 -1.287 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.800 -1.141 -1.909 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.454 -0.963 -2.462 1.00 0.00 H new ATOM 0 HG SER A 22 7.078 1.054 -2.441 1.00 0.00 H new ATOM 344 N ARG A 23 6.928 -4.105 -3.629 1.00 0.00 N ATOM 345 CA ARG A 23 7.440 -5.490 -3.427 1.00 0.00 C ATOM 346 C ARG A 23 7.753 -6.147 -4.757 1.00 0.00 C ATOM 347 O ARG A 23 8.840 -6.652 -4.968 1.00 0.00 O ATOM 348 CB ARG A 23 6.322 -6.282 -2.725 1.00 0.00 C ATOM 349 CG ARG A 23 6.655 -7.770 -2.672 1.00 0.00 C ATOM 350 CD ARG A 23 5.648 -8.451 -1.731 1.00 0.00 C ATOM 351 NE ARG A 23 5.726 -9.928 -1.908 1.00 0.00 N ATOM 352 CZ ARG A 23 5.126 -10.489 -2.927 1.00 0.00 C ATOM 353 NH1 ARG A 23 4.474 -9.736 -3.772 1.00 0.00 N ATOM 354 NH2 ARG A 23 5.192 -11.785 -3.060 1.00 0.00 N ATOM 0 H ARG A 23 5.912 -4.020 -3.628 1.00 0.00 H new ATOM 0 HA ARG A 23 8.356 -5.470 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.182 -5.901 -1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.380 -6.135 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.601 -8.208 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.673 -7.920 -2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.864 -8.186 -0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.638 -8.101 -1.946 1.00 0.00 H new ATOM 0 HE ARG A 23 6.244 -10.498 -1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.438 -8.726 -3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.001 -10.158 -4.571 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.705 -12.342 -2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.731 -12.241 -3.847 1.00 0.00 H new ATOM 368 N GLU A 24 6.792 -6.134 -5.624 1.00 0.00 N ATOM 369 CA GLU A 24 6.996 -6.752 -6.957 1.00 0.00 C ATOM 370 C GLU A 24 8.224 -6.170 -7.625 1.00 0.00 C ATOM 371 O GLU A 24 8.900 -6.838 -8.384 1.00 0.00 O ATOM 372 CB GLU A 24 5.766 -6.447 -7.828 1.00 0.00 C ATOM 373 CG GLU A 24 4.580 -7.272 -7.330 1.00 0.00 C ATOM 374 CD GLU A 24 3.393 -7.071 -8.271 1.00 0.00 C ATOM 375 OE1 GLU A 24 3.356 -7.790 -9.256 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.593 -6.209 -7.954 1.00 0.00 O ATOM 0 H GLU A 24 5.872 -5.722 -5.470 1.00 0.00 H new ATOM 0 HA GLU A 24 7.132 -7.827 -6.840 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.529 -5.384 -7.784 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.976 -6.684 -8.871 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.849 -8.327 -7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.311 -6.969 -6.318 1.00 0.00 H new ATOM 383 N GLU A 25 8.487 -4.925 -7.336 1.00 0.00 N ATOM 384 CA GLU A 25 9.656 -4.265 -7.932 1.00 0.00 C ATOM 385 C GLU A 25 10.942 -4.761 -7.262 1.00 0.00 C ATOM 386 O GLU A 25 11.980 -4.851 -7.890 1.00 0.00 O ATOM 387 CB GLU A 25 9.466 -2.705 -7.753 1.00 0.00 C ATOM 388 CG GLU A 25 10.413 -2.115 -6.670 1.00 0.00 C ATOM 389 CD GLU A 25 11.851 -2.065 -7.207 1.00 0.00 C ATOM 390 OE1 GLU A 25 12.017 -1.482 -8.265 1.00 0.00 O ATOM 391 OE2 GLU A 25 12.699 -2.614 -6.523 1.00 0.00 O ATOM 0 H GLU A 25 7.933 -4.343 -6.708 1.00 0.00 H new ATOM 0 HA GLU A 25 9.741 -4.502 -8.993 1.00 0.00 H new ATOM 0 HB2 GLU A 25 9.652 -2.207 -8.705 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.431 -2.496 -7.480 1.00 0.00 H new ATOM 0 HG2 GLU A 25 10.084 -1.114 -6.393 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.373 -2.725 -5.768 1.00 0.00 H new ATOM 398 N HIS A 26 10.829 -5.077 -5.994 1.00 0.00 N ATOM 399 CA HIS A 26 12.010 -5.573 -5.225 1.00 0.00 C ATOM 400 C HIS A 26 12.164 -7.093 -5.412 1.00 0.00 C ATOM 401 O HIS A 26 13.075 -7.702 -4.899 1.00 0.00 O ATOM 402 CB HIS A 26 11.763 -5.192 -3.704 1.00 0.00 C ATOM 403 CG HIS A 26 11.940 -6.390 -2.740 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.860 -6.505 -1.898 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.134 -7.492 -2.551 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.721 -7.551 -1.198 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.643 -8.250 -1.543 1.00 0.00 N ATOM 0 H HIS A 26 9.964 -5.012 -5.458 1.00 0.00 H new ATOM 0 HA HIS A 26 12.936 -5.118 -5.577 1.00 0.00 H new ATOM 0 HB2 HIS A 26 12.453 -4.398 -3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.755 -4.792 -3.595 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.625 -5.839 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.240 -7.718 -3.114 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.400 -7.842 -0.411 1.00 0.00 H new ATOM 415 N LYS A 27 11.279 -7.661 -6.171 1.00 0.00 N ATOM 416 CA LYS A 27 11.348 -9.125 -6.405 1.00 0.00 C ATOM 417 C LYS A 27 12.658 -9.520 -7.089 1.00 0.00 C ATOM 418 O LYS A 27 13.313 -10.457 -6.674 1.00 0.00 O ATOM 419 CB LYS A 27 10.176 -9.510 -7.323 1.00 0.00 C ATOM 420 CG LYS A 27 10.110 -11.033 -7.455 1.00 0.00 C ATOM 421 CD LYS A 27 8.862 -11.406 -8.267 1.00 0.00 C ATOM 422 CE LYS A 27 8.835 -12.923 -8.510 1.00 0.00 C ATOM 423 NZ LYS A 27 9.683 -13.278 -9.683 1.00 0.00 N ATOM 0 H LYS A 27 10.512 -7.178 -6.639 1.00 0.00 H new ATOM 0 HA LYS A 27 11.296 -9.642 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.240 -9.129 -6.915 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.304 -9.054 -8.305 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.007 -11.408 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.071 -11.496 -6.469 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.963 -11.098 -7.733 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.864 -10.876 -9.219 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.193 -13.446 -7.623 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.810 -13.252 -8.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.654 -14.307 -9.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.324 -12.794 -10.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.664 -12.982 -9.505 1.00 0.00 H new ATOM 437 N LYS A 28 13.011 -8.788 -8.126 1.00 0.00 N ATOM 438 CA LYS A 28 14.278 -9.095 -8.870 1.00 0.00 C ATOM 439 C LYS A 28 15.483 -8.355 -8.281 1.00 0.00 C ATOM 440 O LYS A 28 16.612 -8.763 -8.486 1.00 0.00 O ATOM 441 CB LYS A 28 14.097 -8.632 -10.325 1.00 0.00 C ATOM 442 CG LYS A 28 12.951 -9.417 -10.971 1.00 0.00 C ATOM 443 CD LYS A 28 12.717 -8.880 -12.386 1.00 0.00 C ATOM 444 CE LYS A 28 11.622 -9.705 -13.068 1.00 0.00 C ATOM 445 NZ LYS A 28 11.594 -9.425 -14.533 1.00 0.00 N ATOM 0 H LYS A 28 12.479 -7.996 -8.486 1.00 0.00 H new ATOM 0 HA LYS A 28 14.468 -10.166 -8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.882 -7.564 -10.354 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.019 -8.787 -10.885 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.195 -10.479 -11.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.044 -9.318 -10.375 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.425 -7.831 -12.345 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.640 -8.932 -12.964 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.799 -10.767 -12.898 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.653 -9.469 -12.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.846 -9.992 -14.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.403 -8.415 -14.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.513 -9.672 -14.951 1.00 0.00 H new ATOM 459 N LYS A 29 15.226 -7.284 -7.556 1.00 0.00 N ATOM 460 CA LYS A 29 16.351 -6.505 -6.952 1.00 0.00 C ATOM 461 C LYS A 29 16.792 -7.114 -5.618 1.00 0.00 C ATOM 462 O LYS A 29 17.793 -6.707 -5.060 1.00 0.00 O ATOM 463 CB LYS A 29 15.868 -5.053 -6.725 1.00 0.00 C ATOM 464 CG LYS A 29 17.083 -4.119 -6.519 1.00 0.00 C ATOM 465 CD LYS A 29 16.642 -2.642 -6.682 1.00 0.00 C ATOM 466 CE LYS A 29 16.735 -2.228 -8.161 1.00 0.00 C ATOM 467 NZ LYS A 29 18.130 -2.387 -8.664 1.00 0.00 N ATOM 0 H LYS A 29 14.292 -6.922 -7.361 1.00 0.00 H new ATOM 0 HA LYS A 29 17.206 -6.527 -7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 29 15.282 -4.718 -7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.214 -5.010 -5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 29 17.509 -4.274 -5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 29 17.863 -4.357 -7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 29 15.620 -2.517 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 17.274 -1.995 -6.074 1.00 0.00 H new ATOM 0 HE2 LYS A 29 16.056 -2.837 -8.758 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.418 -1.191 -8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 18.323 -1.664 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 18.798 -2.276 -7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 18.243 -3.333 -9.082 1.00 0.00 H new ATOM 481 N HIS A 30 16.025 -8.087 -5.131 1.00 0.00 N ATOM 482 CA HIS A 30 16.375 -8.755 -3.821 1.00 0.00 C ATOM 483 C HIS A 30 16.075 -10.268 -3.867 1.00 0.00 C ATOM 484 O HIS A 30 15.229 -10.749 -3.139 1.00 0.00 O ATOM 485 CB HIS A 30 15.499 -8.163 -2.699 1.00 0.00 C ATOM 486 CG HIS A 30 15.701 -6.651 -2.567 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.047 -5.631 -3.200 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 16.478 -6.097 -1.764 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 15.485 -4.439 -2.716 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 16.377 -4.835 -1.819 1.00 0.00 N flip ATOM 0 H HIS A 30 15.182 -8.440 -5.583 1.00 0.00 H new ATOM 0 HA HIS A 30 17.437 -8.590 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.450 -8.374 -2.906 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.741 -8.647 -1.753 1.00 0.00 H new ATOM 0 HD2 HIS A 30 17.151 -6.626 -1.105 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.186 -3.438 -2.989 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.921 -4.196 -1.239 1.00 0.00 H new ATOM 498 N PRO A 31 16.778 -10.998 -4.721 1.00 0.00 N ATOM 499 CA PRO A 31 16.563 -12.446 -4.838 1.00 0.00 C ATOM 500 C PRO A 31 17.104 -13.207 -3.614 1.00 0.00 C ATOM 501 O PRO A 31 16.565 -14.223 -3.223 1.00 0.00 O ATOM 502 CB PRO A 31 17.366 -12.858 -6.116 1.00 0.00 C ATOM 503 CG PRO A 31 18.242 -11.623 -6.524 1.00 0.00 C ATOM 504 CD PRO A 31 17.793 -10.433 -5.633 1.00 0.00 C ATOM 0 HA PRO A 31 15.501 -12.686 -4.899 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.993 -13.726 -5.914 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.689 -13.135 -6.924 1.00 0.00 H new ATOM 0 HG2 PRO A 31 19.301 -11.836 -6.378 1.00 0.00 H new ATOM 0 HG3 PRO A 31 18.107 -11.387 -7.580 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.634 -10.017 -5.078 1.00 0.00 H new ATOM 0 HD3 PRO A 31 17.377 -9.625 -6.235 1.00 0.00 H new ATOM 512 N ASP A 32 18.147 -12.690 -3.044 1.00 0.00 N ATOM 513 CA ASP A 32 18.753 -13.355 -1.851 1.00 0.00 C ATOM 514 C ASP A 32 17.983 -13.075 -0.565 1.00 0.00 C ATOM 515 O ASP A 32 17.992 -13.875 0.348 1.00 0.00 O ATOM 516 CB ASP A 32 20.180 -12.815 -1.686 1.00 0.00 C ATOM 517 CG ASP A 32 20.952 -13.715 -0.721 1.00 0.00 C ATOM 518 OD1 ASP A 32 21.449 -14.720 -1.199 1.00 0.00 O ATOM 519 OD2 ASP A 32 21.001 -13.346 0.441 1.00 0.00 O ATOM 0 H ASP A 32 18.612 -11.835 -3.347 1.00 0.00 H new ATOM 0 HA ASP A 32 18.732 -14.432 -2.018 1.00 0.00 H new ATOM 0 HB2 ASP A 32 20.683 -12.783 -2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 32 20.153 -11.794 -1.306 1.00 0.00 H new ATOM 524 N ALA A 33 17.346 -11.955 -0.511 1.00 0.00 N ATOM 525 CA ALA A 33 16.574 -11.610 0.712 1.00 0.00 C ATOM 526 C ALA A 33 15.493 -12.641 1.016 1.00 0.00 C ATOM 527 O ALA A 33 15.074 -12.779 2.144 1.00 0.00 O ATOM 528 CB ALA A 33 15.892 -10.260 0.484 1.00 0.00 C ATOM 0 H ALA A 33 17.321 -11.258 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 33 17.267 -11.582 1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 33 15.319 -9.987 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 33 16.648 -9.498 0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 33 15.222 -10.331 -0.373 1.00 0.00 H new ATOM 534 N SER A 34 15.057 -13.336 0.002 1.00 0.00 N ATOM 535 CA SER A 34 14.002 -14.362 0.202 1.00 0.00 C ATOM 536 C SER A 34 12.703 -13.725 0.706 1.00 0.00 C ATOM 537 O SER A 34 11.688 -14.384 0.804 1.00 0.00 O ATOM 538 CB SER A 34 14.495 -15.400 1.233 1.00 0.00 C ATOM 539 OG SER A 34 15.904 -15.389 1.093 1.00 0.00 O ATOM 0 H SER A 34 15.388 -13.236 -0.958 1.00 0.00 H new ATOM 0 HA SER A 34 13.800 -14.844 -0.755 1.00 0.00 H new ATOM 0 HB2 SER A 34 14.194 -15.130 2.245 1.00 0.00 H new ATOM 0 HB3 SER A 34 14.083 -16.389 1.031 1.00 0.00 H new ATOM 0 HG SER A 34 16.300 -16.028 1.722 1.00 0.00 H new ATOM 545 N VAL A 35 12.775 -12.453 1.002 1.00 0.00 N ATOM 546 CA VAL A 35 11.589 -11.722 1.497 1.00 0.00 C ATOM 547 C VAL A 35 10.829 -12.485 2.599 1.00 0.00 C ATOM 548 O VAL A 35 9.851 -13.163 2.340 1.00 0.00 O ATOM 549 CB VAL A 35 10.668 -11.496 0.297 1.00 0.00 C ATOM 550 CG1 VAL A 35 9.627 -10.438 0.665 1.00 0.00 C ATOM 551 CG2 VAL A 35 11.504 -11.010 -0.898 1.00 0.00 C ATOM 0 H VAL A 35 13.621 -11.889 0.918 1.00 0.00 H new ATOM 0 HA VAL A 35 11.916 -10.785 1.947 1.00 0.00 H new ATOM 0 HB VAL A 35 10.165 -12.425 0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.964 -10.269 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.043 -10.784 1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.131 -9.507 0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.852 -10.847 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 35 12.001 -10.076 -0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.252 -11.762 -1.148 1.00 0.00 H new ATOM 561 N ASN A 36 11.284 -12.352 3.814 1.00 0.00 N ATOM 562 CA ASN A 36 10.593 -13.058 4.917 1.00 0.00 C ATOM 563 C ASN A 36 9.274 -12.358 5.226 1.00 0.00 C ATOM 564 O ASN A 36 8.548 -12.751 6.120 1.00 0.00 O ATOM 565 CB ASN A 36 11.493 -13.008 6.162 1.00 0.00 C ATOM 566 CG ASN A 36 12.822 -13.704 5.855 1.00 0.00 C ATOM 567 OD1 ASN A 36 12.853 -14.809 5.352 1.00 0.00 O ATOM 568 ND2 ASN A 36 13.940 -13.095 6.145 1.00 0.00 N ATOM 0 H ASN A 36 12.093 -11.792 4.084 1.00 0.00 H new ATOM 0 HA ASN A 36 10.393 -14.091 4.631 1.00 0.00 H new ATOM 0 HB2 ASN A 36 11.671 -11.973 6.455 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.999 -13.497 7.002 1.00 0.00 H new ATOM 0 HD21 ASN A 36 14.833 -13.547 5.949 1.00 0.00 H new ATOM 0 HD22 ASN A 36 13.920 -12.167 6.568 1.00 0.00 H new ATOM 575 N PHE A 37 8.997 -11.331 4.457 1.00 0.00 N ATOM 576 CA PHE A 37 7.740 -10.553 4.647 1.00 0.00 C ATOM 577 C PHE A 37 7.558 -10.173 6.123 1.00 0.00 C ATOM 578 O PHE A 37 6.457 -10.070 6.632 1.00 0.00 O ATOM 579 CB PHE A 37 6.528 -11.397 4.115 1.00 0.00 C ATOM 580 CG PHE A 37 5.661 -10.506 3.201 1.00 0.00 C ATOM 581 CD1 PHE A 37 5.294 -9.235 3.612 1.00 0.00 C ATOM 582 CD2 PHE A 37 5.296 -10.933 1.935 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.580 -8.405 2.774 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.582 -10.097 1.097 1.00 0.00 C ATOM 585 CZ PHE A 37 4.226 -8.835 1.517 1.00 0.00 C ATOM 0 H PHE A 37 9.596 -10.999 3.701 1.00 0.00 H new ATOM 0 HA PHE A 37 7.794 -9.624 4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.887 -12.266 3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.935 -11.772 4.949 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.570 -8.891 4.598 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.570 -11.923 1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.299 -7.416 3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.303 -10.435 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.669 -8.184 0.860 1.00 0.00 H new ATOM 595 N SER A 38 8.676 -9.968 6.758 1.00 0.00 N ATOM 596 CA SER A 38 8.696 -9.590 8.195 1.00 0.00 C ATOM 597 C SER A 38 9.888 -8.694 8.410 1.00 0.00 C ATOM 598 O SER A 38 10.170 -8.261 9.511 1.00 0.00 O ATOM 599 CB SER A 38 8.859 -10.862 9.042 1.00 0.00 C ATOM 600 OG SER A 38 10.186 -11.293 8.773 1.00 0.00 O ATOM 0 H SER A 38 9.598 -10.049 6.330 1.00 0.00 H new ATOM 0 HA SER A 38 7.775 -9.082 8.480 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.715 -10.655 10.102 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.129 -11.622 8.763 1.00 0.00 H new ATOM 0 HG SER A 38 10.374 -12.109 9.282 1.00 0.00 H new ATOM 606 N GLU A 39 10.565 -8.438 7.309 1.00 0.00 N ATOM 607 CA GLU A 39 11.771 -7.573 7.313 1.00 0.00 C ATOM 608 C GLU A 39 11.778 -6.711 6.056 1.00 0.00 C ATOM 609 O GLU A 39 12.510 -5.744 5.960 1.00 0.00 O ATOM 610 CB GLU A 39 13.013 -8.494 7.296 1.00 0.00 C ATOM 611 CG GLU A 39 13.307 -8.975 8.723 1.00 0.00 C ATOM 612 CD GLU A 39 13.833 -7.805 9.558 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.832 -7.247 9.138 1.00 0.00 O ATOM 614 OE2 GLU A 39 13.205 -7.537 10.570 1.00 0.00 O ATOM 0 H GLU A 39 10.317 -8.807 6.391 1.00 0.00 H new ATOM 0 HA GLU A 39 11.776 -6.930 8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.838 -9.348 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.873 -7.957 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.402 -9.380 9.175 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.041 -9.780 8.703 1.00 0.00 H new ATOM 621 N PHE A 40 10.949 -7.087 5.113 1.00 0.00 N ATOM 622 CA PHE A 40 10.871 -6.327 3.851 1.00 0.00 C ATOM 623 C PHE A 40 10.055 -5.056 4.038 1.00 0.00 C ATOM 624 O PHE A 40 10.455 -4.008 3.612 1.00 0.00 O ATOM 625 CB PHE A 40 10.197 -7.197 2.786 1.00 0.00 C ATOM 626 CG PHE A 40 10.040 -6.358 1.526 1.00 0.00 C ATOM 627 CD1 PHE A 40 11.155 -5.880 0.868 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.788 -6.003 1.068 1.00 0.00 C ATOM 629 CE1 PHE A 40 11.022 -5.057 -0.217 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.658 -5.181 -0.016 1.00 0.00 C ATOM 631 CZ PHE A 40 9.771 -4.708 -0.662 1.00 0.00 C ATOM 0 H PHE A 40 10.325 -7.892 5.174 1.00 0.00 H new ATOM 0 HA PHE A 40 11.880 -6.056 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.798 -8.083 2.582 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.225 -7.544 3.136 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.140 -6.158 1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.907 -6.376 1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.900 -4.683 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.675 -4.903 -0.365 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.664 -4.061 -1.520 1.00 0.00 H new ATOM 641 N SER A 41 8.886 -5.194 4.597 1.00 0.00 N ATOM 642 CA SER A 41 8.040 -3.997 4.817 1.00 0.00 C ATOM 643 C SER A 41 8.838 -2.937 5.554 1.00 0.00 C ATOM 644 O SER A 41 8.507 -1.781 5.529 1.00 0.00 O ATOM 645 CB SER A 41 6.828 -4.409 5.672 1.00 0.00 C ATOM 646 OG SER A 41 6.142 -5.355 4.862 1.00 0.00 O ATOM 0 H SER A 41 8.485 -6.079 4.908 1.00 0.00 H new ATOM 0 HA SER A 41 7.709 -3.593 3.860 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.139 -4.847 6.621 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.196 -3.553 5.908 1.00 0.00 H new ATOM 0 HG SER A 41 5.347 -5.676 5.336 1.00 0.00 H new ATOM 652 N LYS A 42 9.881 -3.351 6.209 1.00 0.00 N ATOM 653 CA LYS A 42 10.686 -2.368 6.931 1.00 0.00 C ATOM 654 C LYS A 42 11.302 -1.408 5.921 1.00 0.00 C ATOM 655 O LYS A 42 11.460 -0.231 6.183 1.00 0.00 O ATOM 656 CB LYS A 42 11.802 -3.110 7.688 1.00 0.00 C ATOM 657 CG LYS A 42 12.363 -2.195 8.779 1.00 0.00 C ATOM 658 CD LYS A 42 13.666 -2.793 9.331 1.00 0.00 C ATOM 659 CE LYS A 42 13.427 -4.248 9.754 1.00 0.00 C ATOM 660 NZ LYS A 42 14.504 -4.706 10.677 1.00 0.00 N ATOM 0 H LYS A 42 10.199 -4.318 6.269 1.00 0.00 H new ATOM 0 HA LYS A 42 10.071 -1.811 7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.411 -4.026 8.130 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.594 -3.402 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 42 12.550 -1.201 8.374 1.00 0.00 H new ATOM 0 HG3 LYS A 42 11.635 -2.080 9.582 1.00 0.00 H new ATOM 0 HD2 LYS A 42 14.448 -2.748 8.573 1.00 0.00 H new ATOM 0 HD3 LYS A 42 14.014 -2.209 10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 42 12.458 -4.336 10.245 1.00 0.00 H new ATOM 0 HE3 LYS A 42 13.398 -4.889 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 14.929 -5.580 10.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.235 -3.970 10.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 14.101 -4.888 11.618 1.00 0.00 H new ATOM 674 N LYS A 43 11.630 -1.946 4.763 1.00 0.00 N ATOM 675 CA LYS A 43 12.236 -1.114 3.699 1.00 0.00 C ATOM 676 C LYS A 43 11.154 -0.302 2.975 1.00 0.00 C ATOM 677 O LYS A 43 11.317 0.888 2.771 1.00 0.00 O ATOM 678 CB LYS A 43 12.968 -2.056 2.674 1.00 0.00 C ATOM 679 CG LYS A 43 14.491 -2.017 2.926 1.00 0.00 C ATOM 680 CD LYS A 43 15.145 -3.259 2.303 1.00 0.00 C ATOM 681 CE LYS A 43 16.661 -3.055 2.237 1.00 0.00 C ATOM 682 NZ LYS A 43 17.189 -2.620 3.561 1.00 0.00 N ATOM 0 H LYS A 43 11.499 -2.928 4.522 1.00 0.00 H new ATOM 0 HA LYS A 43 12.949 -0.420 4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.599 -3.077 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.750 -1.739 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.919 -1.112 2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.693 -1.985 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.911 -4.143 2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.746 -3.431 1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 43 17.145 -3.983 1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.900 -2.308 1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.214 -2.793 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.004 -1.605 3.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 16.718 -3.158 4.316 1.00 0.00 H new ATOM 696 N CYS A 44 10.062 -0.948 2.586 1.00 0.00 N ATOM 697 CA CYS A 44 9.012 -0.191 1.894 1.00 0.00 C ATOM 698 C CYS A 44 8.540 0.939 2.784 1.00 0.00 C ATOM 699 O CYS A 44 8.199 2.005 2.319 1.00 0.00 O ATOM 700 CB CYS A 44 7.859 -1.136 1.595 1.00 0.00 C ATOM 701 SG CYS A 44 8.074 -2.298 0.226 1.00 0.00 S ATOM 0 H CYS A 44 9.878 -1.942 2.725 1.00 0.00 H new ATOM 0 HA CYS A 44 9.394 0.230 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.652 -1.712 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.974 -0.534 1.391 1.00 0.00 H new ATOM 0 HG CYS A 44 8.686 -3.362 0.652 1.00 0.00 H new ATOM 707 N SER A 45 8.514 0.675 4.052 1.00 0.00 N ATOM 708 CA SER A 45 8.070 1.728 4.995 1.00 0.00 C ATOM 709 C SER A 45 8.978 2.940 4.841 1.00 0.00 C ATOM 710 O SER A 45 8.522 4.060 4.743 1.00 0.00 O ATOM 711 CB SER A 45 8.192 1.192 6.442 1.00 0.00 C ATOM 712 OG SER A 45 6.963 0.525 6.675 1.00 0.00 O ATOM 0 H SER A 45 8.778 -0.215 4.475 1.00 0.00 H new ATOM 0 HA SER A 45 7.037 2.004 4.786 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.038 0.513 6.544 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.346 2.002 7.154 1.00 0.00 H new ATOM 0 HG SER A 45 6.668 0.086 5.850 1.00 0.00 H new ATOM 718 N GLU A 46 10.259 2.677 4.814 1.00 0.00 N ATOM 719 CA GLU A 46 11.234 3.782 4.663 1.00 0.00 C ATOM 720 C GLU A 46 11.138 4.384 3.259 1.00 0.00 C ATOM 721 O GLU A 46 11.766 5.387 2.970 1.00 0.00 O ATOM 722 CB GLU A 46 12.655 3.198 4.880 1.00 0.00 C ATOM 723 CG GLU A 46 13.592 4.297 5.397 1.00 0.00 C ATOM 724 CD GLU A 46 15.042 3.812 5.308 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.292 2.746 5.849 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.820 4.535 4.705 1.00 0.00 O ATOM 0 H GLU A 46 10.665 1.745 4.890 1.00 0.00 H new ATOM 0 HA GLU A 46 11.024 4.567 5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.615 2.375 5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.038 2.790 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.464 5.206 4.809 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.343 4.547 6.428 1.00 0.00 H new ATOM 733 N ARG A 47 10.344 3.732 2.416 1.00 0.00 N ATOM 734 CA ARG A 47 10.144 4.195 1.004 1.00 0.00 C ATOM 735 C ARG A 47 8.758 4.844 0.845 1.00 0.00 C ATOM 736 O ARG A 47 8.494 5.519 -0.127 1.00 0.00 O ATOM 737 CB ARG A 47 10.234 2.943 0.088 1.00 0.00 C ATOM 738 CG ARG A 47 10.533 3.359 -1.367 1.00 0.00 C ATOM 739 CD ARG A 47 12.031 3.526 -1.560 1.00 0.00 C ATOM 740 NE ARG A 47 12.277 3.898 -2.973 1.00 0.00 N ATOM 741 CZ ARG A 47 13.502 4.007 -3.409 1.00 0.00 C ATOM 742 NH1 ARG A 47 14.489 3.784 -2.586 1.00 0.00 N ATOM 743 NH2 ARG A 47 13.697 4.330 -4.658 1.00 0.00 N ATOM 0 H ARG A 47 9.824 2.889 2.660 1.00 0.00 H new ATOM 0 HA ARG A 47 10.900 4.934 0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.016 2.276 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.297 2.387 0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.151 2.606 -2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 47 10.021 4.293 -1.600 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.417 4.296 -0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 47 12.551 2.600 -1.314 1.00 0.00 H new ATOM 0 HE ARG A 47 11.492 4.068 -3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.297 3.529 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.452 3.865 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.900 4.492 -5.273 1.00 0.00 H new ATOM 0 HH22 ARG A 47 14.647 4.421 -5.019 1.00 0.00 H new ATOM 757 N TRP A 48 7.916 4.622 1.836 1.00 0.00 N ATOM 758 CA TRP A 48 6.522 5.191 1.826 1.00 0.00 C ATOM 759 C TRP A 48 6.420 6.394 2.771 1.00 0.00 C ATOM 760 O TRP A 48 6.054 7.480 2.367 1.00 0.00 O ATOM 761 CB TRP A 48 5.612 4.043 2.309 1.00 0.00 C ATOM 762 CG TRP A 48 4.320 4.542 2.963 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.165 4.645 4.267 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.176 4.695 2.341 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.843 4.842 4.419 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.143 4.883 3.236 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.914 4.671 0.993 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.850 5.032 2.787 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.612 4.827 0.539 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.580 5.005 1.443 1.00 0.00 C ATOM 0 H TRP A 48 8.139 4.064 2.660 1.00 0.00 H new ATOM 0 HA TRP A 48 6.237 5.548 0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.361 3.404 1.462 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.160 3.427 3.022 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.922 4.585 5.035 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.399 4.951 5.331 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.720 4.531 0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.046 5.170 3.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.404 4.809 -0.521 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.434 5.122 1.091 1.00 0.00 H new ATOM 781 N LYS A 49 6.742 6.158 4.002 1.00 0.00 N ATOM 782 CA LYS A 49 6.684 7.260 5.028 1.00 0.00 C ATOM 783 C LYS A 49 7.431 8.503 4.542 1.00 0.00 C ATOM 784 O LYS A 49 7.231 9.596 5.039 1.00 0.00 O ATOM 785 CB LYS A 49 7.409 6.776 6.308 1.00 0.00 C ATOM 786 CG LYS A 49 6.632 5.636 6.972 1.00 0.00 C ATOM 787 CD LYS A 49 7.183 5.423 8.390 1.00 0.00 C ATOM 788 CE LYS A 49 6.364 4.341 9.096 1.00 0.00 C ATOM 789 NZ LYS A 49 5.022 4.866 9.473 1.00 0.00 N ATOM 0 H LYS A 49 7.046 5.252 4.358 1.00 0.00 H new ATOM 0 HA LYS A 49 5.637 7.503 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.415 6.439 6.057 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.516 7.605 7.007 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.570 5.876 7.012 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.730 4.721 6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.232 5.129 8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.137 6.355 8.954 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.252 3.476 8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.891 4.001 9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.558 4.199 10.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.129 5.788 9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.440 4.978 8.618 1.00 0.00 H new ATOM 803 N THR A 50 8.275 8.300 3.579 1.00 0.00 N ATOM 804 CA THR A 50 9.077 9.414 3.011 1.00 0.00 C ATOM 805 C THR A 50 8.331 10.217 1.949 1.00 0.00 C ATOM 806 O THR A 50 8.542 11.407 1.816 1.00 0.00 O ATOM 807 CB THR A 50 10.306 8.772 2.362 1.00 0.00 C ATOM 808 OG1 THR A 50 10.734 9.654 1.334 1.00 0.00 O ATOM 809 CG2 THR A 50 9.889 7.493 1.635 1.00 0.00 C ATOM 0 H THR A 50 8.448 7.390 3.151 1.00 0.00 H new ATOM 0 HA THR A 50 9.322 10.112 3.811 1.00 0.00 H new ATOM 0 HB THR A 50 11.063 8.573 3.120 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.524 9.281 0.891 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.764 7.036 1.173 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.449 6.796 2.348 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.156 7.735 0.865 1.00 0.00 H new ATOM 817 N MET A 51 7.501 9.563 1.206 1.00 0.00 N ATOM 818 CA MET A 51 6.752 10.290 0.158 1.00 0.00 C ATOM 819 C MET A 51 5.857 11.370 0.757 1.00 0.00 C ATOM 820 O MET A 51 5.890 11.614 1.951 1.00 0.00 O ATOM 821 CB MET A 51 5.880 9.289 -0.617 1.00 0.00 C ATOM 822 CG MET A 51 6.746 8.125 -1.094 1.00 0.00 C ATOM 823 SD MET A 51 6.008 6.977 -2.285 1.00 0.00 S ATOM 824 CE MET A 51 4.412 6.788 -1.455 1.00 0.00 C ATOM 0 H MET A 51 7.308 8.564 1.276 1.00 0.00 H new ATOM 0 HA MET A 51 7.471 10.772 -0.505 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.076 8.921 0.020 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.412 9.781 -1.469 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.651 8.538 -1.539 1.00 0.00 H new ATOM 0 HG3 MET A 51 7.054 7.552 -0.219 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.859 5.967 -1.912 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.574 6.572 -0.399 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.839 7.710 -1.553 1.00 0.00 H new ATOM 834 N SER A 52 5.069 11.996 -0.103 1.00 0.00 N ATOM 835 CA SER A 52 4.133 13.083 0.349 1.00 0.00 C ATOM 836 C SER A 52 2.695 12.614 0.251 1.00 0.00 C ATOM 837 O SER A 52 2.397 11.707 -0.500 1.00 0.00 O ATOM 838 CB SER A 52 4.313 14.283 -0.596 1.00 0.00 C ATOM 839 OG SER A 52 3.617 15.341 0.047 1.00 0.00 O ATOM 0 H SER A 52 5.038 11.796 -1.103 1.00 0.00 H new ATOM 0 HA SER A 52 4.354 13.349 1.383 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.366 14.526 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.900 14.077 -1.584 1.00 0.00 H new ATOM 0 HG SER A 52 3.684 16.154 -0.496 1.00 0.00 H new ATOM 845 N ALA A 53 1.832 13.222 1.031 1.00 0.00 N ATOM 846 CA ALA A 53 0.402 12.825 0.998 1.00 0.00 C ATOM 847 C ALA A 53 -0.111 12.779 -0.426 1.00 0.00 C ATOM 848 O ALA A 53 -1.061 12.085 -0.723 1.00 0.00 O ATOM 849 CB ALA A 53 -0.414 13.856 1.773 1.00 0.00 C ATOM 0 H ALA A 53 2.062 13.972 1.684 1.00 0.00 H new ATOM 0 HA ALA A 53 0.304 11.835 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.467 13.574 1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.066 13.894 2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.293 14.837 1.313 1.00 0.00 H new ATOM 855 N LYS A 54 0.520 13.528 -1.288 1.00 0.00 N ATOM 856 CA LYS A 54 0.074 13.526 -2.695 1.00 0.00 C ATOM 857 C LYS A 54 0.193 12.117 -3.251 1.00 0.00 C ATOM 858 O LYS A 54 -0.768 11.550 -3.748 1.00 0.00 O ATOM 859 CB LYS A 54 0.987 14.464 -3.508 1.00 0.00 C ATOM 860 CG LYS A 54 0.771 15.915 -3.043 1.00 0.00 C ATOM 861 CD LYS A 54 1.613 16.876 -3.922 1.00 0.00 C ATOM 862 CE LYS A 54 0.823 17.260 -5.183 1.00 0.00 C ATOM 863 NZ LYS A 54 -0.465 17.912 -4.815 1.00 0.00 N ATOM 0 H LYS A 54 1.314 14.132 -1.076 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.961 13.863 -2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.031 14.179 -3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.765 14.374 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.285 16.176 -3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.058 16.018 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.868 17.772 -3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.552 16.398 -4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.416 17.936 -5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.629 16.370 -5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.736 18.589 -5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.206 17.188 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.354 18.415 -3.911 1.00 0.00 H new ATOM 877 N GLU A 55 1.373 11.564 -3.141 1.00 0.00 N ATOM 878 CA GLU A 55 1.575 10.201 -3.655 1.00 0.00 C ATOM 879 C GLU A 55 0.817 9.208 -2.796 1.00 0.00 C ATOM 880 O GLU A 55 0.099 8.363 -3.302 1.00 0.00 O ATOM 881 CB GLU A 55 3.071 9.869 -3.591 1.00 0.00 C ATOM 882 CG GLU A 55 3.846 10.862 -4.466 1.00 0.00 C ATOM 883 CD GLU A 55 5.240 10.299 -4.766 1.00 0.00 C ATOM 884 OE1 GLU A 55 5.341 9.608 -5.766 1.00 0.00 O ATOM 885 OE2 GLU A 55 6.123 10.591 -3.975 1.00 0.00 O ATOM 0 H GLU A 55 2.192 12.002 -2.719 1.00 0.00 H new ATOM 0 HA GLU A 55 1.213 10.142 -4.681 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.424 9.921 -2.561 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.245 8.850 -3.936 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.307 11.041 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.932 11.822 -3.957 1.00 0.00 H new ATOM 892 N LYS A 56 0.965 9.334 -1.499 1.00 0.00 N ATOM 893 CA LYS A 56 0.250 8.396 -0.623 1.00 0.00 C ATOM 894 C LYS A 56 -1.233 8.674 -0.713 1.00 0.00 C ATOM 895 O LYS A 56 -2.039 8.007 -0.101 1.00 0.00 O ATOM 896 CB LYS A 56 0.720 8.597 0.824 1.00 0.00 C ATOM 897 CG LYS A 56 2.228 8.300 0.911 1.00 0.00 C ATOM 898 CD LYS A 56 2.698 8.322 2.413 1.00 0.00 C ATOM 899 CE LYS A 56 3.443 9.627 2.721 1.00 0.00 C ATOM 900 NZ LYS A 56 2.510 10.789 2.677 1.00 0.00 N ATOM 0 H LYS A 56 1.540 10.034 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 56 0.452 7.370 -0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.519 9.619 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.168 7.937 1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.441 7.326 0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.786 9.039 0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.835 8.224 3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.348 7.469 2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.906 9.563 3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.247 9.772 1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.051 11.672 2.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.999 10.790 1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.828 10.717 3.459 1.00 0.00 H new ATOM 914 N GLY A 57 -1.557 9.677 -1.489 1.00 0.00 N ATOM 915 CA GLY A 57 -2.984 10.053 -1.665 1.00 0.00 C ATOM 916 C GLY A 57 -3.637 9.117 -2.675 1.00 0.00 C ATOM 917 O GLY A 57 -4.759 8.685 -2.498 1.00 0.00 O ATOM 0 H GLY A 57 -0.891 10.250 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.506 9.996 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.059 11.085 -2.008 1.00 0.00 H new ATOM 921 N LYS A 58 -2.922 8.832 -3.728 1.00 0.00 N ATOM 922 CA LYS A 58 -3.475 7.932 -4.756 1.00 0.00 C ATOM 923 C LYS A 58 -3.499 6.496 -4.203 1.00 0.00 C ATOM 924 O LYS A 58 -4.298 5.670 -4.609 1.00 0.00 O ATOM 925 CB LYS A 58 -2.553 8.087 -6.028 1.00 0.00 C ATOM 926 CG LYS A 58 -2.272 6.738 -6.741 1.00 0.00 C ATOM 927 CD LYS A 58 -1.070 6.022 -6.071 1.00 0.00 C ATOM 928 CE LYS A 58 0.240 6.520 -6.698 1.00 0.00 C ATOM 929 NZ LYS A 58 0.267 6.211 -8.156 1.00 0.00 N ATOM 0 H LYS A 58 -1.983 9.186 -3.913 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.502 8.176 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.026 8.772 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.607 8.539 -5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.156 6.102 -6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.060 6.912 -7.796 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.069 6.217 -4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.159 4.943 -6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.338 7.595 -6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.090 6.049 -6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.249 6.049 -8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.298 5.357 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.131 7.011 -8.688 1.00 0.00 H new ATOM 943 N PHE A 59 -2.660 6.258 -3.237 1.00 0.00 N ATOM 944 CA PHE A 59 -2.602 4.902 -2.627 1.00 0.00 C ATOM 945 C PHE A 59 -3.711 4.800 -1.619 1.00 0.00 C ATOM 946 O PHE A 59 -4.178 3.727 -1.287 1.00 0.00 O ATOM 947 CB PHE A 59 -1.244 4.725 -1.906 1.00 0.00 C ATOM 948 CG PHE A 59 -0.176 4.280 -2.913 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.252 3.038 -3.502 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.888 5.108 -3.232 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.713 2.625 -4.396 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.852 4.695 -4.124 1.00 0.00 C ATOM 953 CZ PHE A 59 1.765 3.454 -4.704 1.00 0.00 C ATOM 0 H PHE A 59 -2.013 6.941 -2.844 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.708 4.134 -3.393 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.946 5.662 -1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.338 3.986 -1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.075 2.381 -3.262 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.962 6.085 -2.777 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.642 1.650 -4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.677 5.348 -4.368 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.523 3.129 -5.402 1.00 0.00 H new ATOM 963 N GLU A 60 -4.115 5.944 -1.149 1.00 0.00 N ATOM 964 CA GLU A 60 -5.192 5.987 -0.162 1.00 0.00 C ATOM 965 C GLU A 60 -6.486 5.734 -0.891 1.00 0.00 C ATOM 966 O GLU A 60 -7.462 5.305 -0.319 1.00 0.00 O ATOM 967 CB GLU A 60 -5.198 7.413 0.479 1.00 0.00 C ATOM 968 CG GLU A 60 -4.693 7.349 1.934 1.00 0.00 C ATOM 969 CD GLU A 60 -5.706 6.585 2.802 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.690 6.144 2.231 1.00 0.00 O ATOM 971 OE2 GLU A 60 -5.435 6.488 3.987 1.00 0.00 O ATOM 0 H GLU A 60 -3.734 6.851 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.061 5.240 0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.566 8.083 -0.103 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.207 7.825 0.455 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.722 6.854 1.971 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.552 8.357 2.325 1.00 0.00 H new ATOM 978 N ASP A 61 -6.454 6.005 -2.164 1.00 0.00 N ATOM 979 CA ASP A 61 -7.662 5.791 -2.976 1.00 0.00 C ATOM 980 C ASP A 61 -7.867 4.309 -3.201 1.00 0.00 C ATOM 981 O ASP A 61 -8.981 3.827 -3.221 1.00 0.00 O ATOM 982 CB ASP A 61 -7.466 6.487 -4.327 1.00 0.00 C ATOM 983 CG ASP A 61 -8.806 6.555 -5.060 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.568 7.444 -4.715 1.00 0.00 O ATOM 985 OD2 ASP A 61 -8.995 5.713 -5.923 1.00 0.00 O ATOM 0 H ASP A 61 -5.643 6.364 -2.668 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.534 6.198 -2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.069 7.491 -4.177 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.737 5.942 -4.927 1.00 0.00 H new ATOM 990 N MET A 62 -6.784 3.601 -3.386 1.00 0.00 N ATOM 991 CA MET A 62 -6.915 2.155 -3.603 1.00 0.00 C ATOM 992 C MET A 62 -7.404 1.501 -2.334 1.00 0.00 C ATOM 993 O MET A 62 -8.328 0.714 -2.356 1.00 0.00 O ATOM 994 CB MET A 62 -5.540 1.570 -3.984 1.00 0.00 C ATOM 995 CG MET A 62 -5.151 2.019 -5.412 1.00 0.00 C ATOM 996 SD MET A 62 -3.924 1.015 -6.290 1.00 0.00 S ATOM 997 CE MET A 62 -2.529 1.350 -5.192 1.00 0.00 C ATOM 0 H MET A 62 -5.832 3.967 -3.394 1.00 0.00 H new ATOM 0 HA MET A 62 -7.627 1.968 -4.407 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.785 1.901 -3.271 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.572 0.482 -3.932 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.058 2.048 -6.016 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.773 3.040 -5.354 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.802 1.978 -5.708 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.884 1.865 -4.299 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.058 0.410 -4.905 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.767 1.822 -1.240 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.201 1.221 0.033 1.00 0.00 C ATOM 1009 C ALA A 63 -8.667 1.559 0.266 1.00 0.00 C ATOM 1010 O ALA A 63 -9.395 0.796 0.865 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.347 1.804 1.179 1.00 0.00 C ATOM 0 H ALA A 63 -5.978 2.465 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 63 -7.077 0.139 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.661 1.365 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.296 1.574 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.480 2.885 1.218 1.00 0.00 H new ATOM 1017 N LYS A 64 -9.077 2.710 -0.225 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.486 3.108 -0.043 1.00 0.00 C ATOM 1019 C LYS A 64 -11.357 2.249 -0.951 1.00 0.00 C ATOM 1020 O LYS A 64 -12.521 2.031 -0.679 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.649 4.609 -0.418 1.00 0.00 C ATOM 1022 CG LYS A 64 -10.431 5.477 0.834 1.00 0.00 C ATOM 1023 CD LYS A 64 -10.598 6.952 0.458 1.00 0.00 C ATOM 1024 CE LYS A 64 -10.731 7.784 1.737 1.00 0.00 C ATOM 1025 NZ LYS A 64 -10.986 9.215 1.405 1.00 0.00 N ATOM 0 H LYS A 64 -8.494 3.373 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.787 2.966 0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.932 4.882 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.643 4.787 -0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.146 5.204 1.610 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -9.435 5.304 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -9.741 7.291 -0.124 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.480 7.083 -0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.546 7.395 2.348 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -9.820 7.699 2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.074 9.765 2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.195 9.587 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.867 9.293 0.859 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.767 1.777 -2.026 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.528 0.935 -2.958 1.00 0.00 C ATOM 1041 C ALA A 65 -11.705 -0.429 -2.346 1.00 0.00 C ATOM 1042 O ALA A 65 -12.741 -1.053 -2.479 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.744 0.811 -4.282 1.00 0.00 C ATOM 0 H ALA A 65 -9.795 1.947 -2.283 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.504 1.379 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.303 0.187 -4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.602 1.801 -4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.772 0.357 -4.088 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.680 -0.871 -1.685 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.749 -2.188 -1.044 1.00 0.00 C ATOM 1051 C ASP A 66 -11.667 -2.080 0.158 1.00 0.00 C ATOM 1052 O ASP A 66 -12.326 -3.024 0.538 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.325 -2.598 -0.588 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.242 -4.122 -0.473 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.176 -4.676 0.083 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.249 -4.646 -0.950 1.00 0.00 O ATOM 0 H ASP A 66 -9.799 -0.371 -1.565 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.132 -2.938 -1.736 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.585 -2.236 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.093 -2.137 0.372 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.682 -0.910 0.744 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.545 -0.709 1.912 1.00 0.00 C ATOM 1063 C LYS A 67 -13.983 -0.965 1.508 1.00 0.00 C ATOM 1064 O LYS A 67 -14.767 -1.471 2.280 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.401 0.748 2.393 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.988 0.870 3.800 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.939 2.336 4.239 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.352 2.436 5.709 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.127 3.816 6.224 1.00 0.00 N ATOM 0 H LYS A 67 -11.133 -0.100 0.456 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.260 -1.391 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.351 1.041 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.918 1.422 1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -14.016 0.509 3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.425 0.250 4.497 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.934 2.735 4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.606 2.936 3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -14.403 2.169 5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.780 1.723 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -13.413 3.865 7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.119 4.058 6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -13.692 4.490 5.669 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.304 -0.608 0.285 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.678 -0.822 -0.188 1.00 0.00 C ATOM 1085 C ALA A 68 -15.930 -2.302 -0.399 1.00 0.00 C ATOM 1086 O ALA A 68 -17.020 -2.792 -0.178 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.863 -0.084 -1.524 1.00 0.00 C ATOM 0 H ALA A 68 -13.668 -0.182 -0.389 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.380 -0.443 0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.880 -0.236 -1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.684 0.981 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.156 -0.474 -2.256 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.912 -2.988 -0.827 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.063 -4.442 -1.059 1.00 0.00 C ATOM 1095 C ARG A 69 -15.201 -5.159 0.268 1.00 0.00 C ATOM 1096 O ARG A 69 -15.827 -6.196 0.363 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.803 -4.972 -1.772 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.714 -4.369 -3.184 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.917 -4.837 -4.037 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.976 -3.791 -3.982 1.00 0.00 N ATOM 1101 CZ ARG A 69 -16.923 -3.788 -4.884 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -16.916 -4.706 -5.813 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.841 -2.865 -4.826 1.00 0.00 N ATOM 0 H ARG A 69 -13.987 -2.605 -1.025 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.949 -4.619 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.913 -4.713 -1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.838 -6.060 -1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.702 -3.281 -3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.781 -4.672 -3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.606 -5.006 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.302 -5.785 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.963 -3.083 -3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -16.179 -5.411 -5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.647 -4.718 -6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.812 -2.163 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.588 -2.845 -5.520 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.608 -4.584 1.280 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.682 -5.200 2.618 1.00 0.00 C ATOM 1119 C TYR A 70 -16.077 -5.024 3.212 1.00 0.00 C ATOM 1120 O TYR A 70 -16.587 -5.902 3.877 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.660 -4.498 3.525 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.522 -5.280 4.831 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -12.657 -6.353 4.918 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -14.260 -4.923 5.937 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -12.535 -7.056 6.098 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -14.137 -5.626 7.117 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.274 -6.699 7.207 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.151 -7.401 8.388 1.00 0.00 O ATOM 0 H TYR A 70 -14.078 -3.714 1.229 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.468 -6.266 2.540 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.695 -4.434 3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.981 -3.477 3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -12.073 -6.643 4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -14.940 -4.086 5.880 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -11.855 -7.893 6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -14.721 -5.334 7.978 1.00 0.00 H new ATOM 0 HH TYR A 70 -13.744 -7.011 9.064 1.00 0.00 H new