USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=26 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 38 SER OG : rot -54:sc= 0.169 USER MOD Set 1.2: A 42 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.713) USER MOD Set 2.1: A 26 HIS : no HE2:sc= -17.6! C(o=-22!,f=-28!) USER MOD Set 2.2: A 30 HIS : no HE2:sc= -5.29! C(o=-22!,f=-27!) USER MOD Set 2.3: A 43 LYS NZ :NH3+ 157:sc= 0.553 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.05 (180deg=0.98) USER MOD Single : A 12 MET CE :methyl 175:sc= -0.245 (180deg=-0.415) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -139:sc= -1.73 USER MOD Single : A 15 TYR OH : rot 175:sc= -1.63 USER MOD Single : A 20 GLN : amide:sc= -0.562 K(o=-0.56,f=-2) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.27 USER MOD Single : A 22 SER OG : rot -172:sc= 1.51 USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= -0.824 (180deg=-1.34) USER MOD Single : A 28 LYS NZ :NH3+ -152:sc= -0.306 (180deg=-1.45!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.241 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00421 USER MOD Single : A 44 CYS SG : rot 111:sc= -6.44! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -163:sc= -0.0786 (180deg=-0.577) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -170:sc= -0.265 (180deg=-0.704) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -112:sc= -2.03 (180deg=-4.33!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0106) USER MOD Single : A 62 MET CE :methyl 180:sc= -0.128 (180deg=-0.128) USER MOD Single : A 64 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0697) 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 -8.677 -6.496 3.769 1.00 0.00 N ATOM 155 CA LYS A 11 -8.245 -5.252 3.082 1.00 0.00 C ATOM 156 C LYS A 11 -6.996 -4.647 3.717 1.00 0.00 C ATOM 157 O LYS A 11 -6.850 -4.601 4.923 1.00 0.00 O ATOM 158 CB LYS A 11 -9.424 -4.256 3.140 1.00 0.00 C ATOM 159 CG LYS A 11 -10.388 -4.507 1.950 1.00 0.00 C ATOM 160 CD LYS A 11 -10.655 -6.042 1.767 1.00 0.00 C ATOM 161 CE LYS A 11 -11.889 -6.286 0.852 1.00 0.00 C ATOM 162 NZ LYS A 11 -11.444 -6.704 -0.507 1.00 0.00 N ATOM 0 HA LYS A 11 -7.979 -5.481 2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.960 -4.368 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.049 -3.233 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.330 -3.987 2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.960 -4.096 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.776 -6.519 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.821 -6.505 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.527 -7.055 1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.486 -5.377 0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.275 -6.848 -1.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.839 -5.964 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.907 -7.592 -0.439 1.00 0.00 H new ATOM 176 N MET A 12 -6.124 -4.197 2.854 1.00 0.00 N ATOM 177 CA MET A 12 -4.848 -3.580 3.297 1.00 0.00 C ATOM 178 C MET A 12 -4.979 -2.077 3.521 1.00 0.00 C ATOM 179 O MET A 12 -5.999 -1.484 3.228 1.00 0.00 O ATOM 180 CB MET A 12 -3.840 -3.791 2.151 1.00 0.00 C ATOM 181 CG MET A 12 -3.402 -5.272 2.070 1.00 0.00 C ATOM 182 SD MET A 12 -3.021 -5.929 0.425 1.00 0.00 S ATOM 183 CE MET A 12 -1.938 -4.584 -0.128 1.00 0.00 C ATOM 0 H MET A 12 -6.249 -4.234 1.842 1.00 0.00 H new ATOM 0 HA MET A 12 -4.542 -4.035 4.239 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.289 -3.488 1.205 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.967 -3.157 2.307 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.520 -5.399 2.698 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.193 -5.883 2.504 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.515 -4.834 -1.101 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.515 -3.663 -0.209 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.132 -4.446 0.593 1.00 0.00 H new ATOM 193 N SER A 13 -3.910 -1.499 4.037 1.00 0.00 N ATOM 194 CA SER A 13 -3.885 -0.033 4.307 1.00 0.00 C ATOM 195 C SER A 13 -3.293 0.685 3.096 1.00 0.00 C ATOM 196 O SER A 13 -2.910 0.049 2.139 1.00 0.00 O ATOM 197 CB SER A 13 -2.978 0.214 5.534 1.00 0.00 C ATOM 198 OG SER A 13 -3.231 -0.899 6.381 1.00 0.00 O ATOM 0 H SER A 13 -3.051 -1.992 4.281 1.00 0.00 H new ATOM 0 HA SER A 13 -4.892 0.339 4.497 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.927 0.267 5.249 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.222 1.155 6.028 1.00 0.00 H new ATOM 0 HG SER A 13 -2.688 -0.822 7.193 1.00 0.00 H new ATOM 204 N SER A 14 -3.211 1.982 3.150 1.00 0.00 N ATOM 205 CA SER A 14 -2.642 2.705 1.994 1.00 0.00 C ATOM 206 C SER A 14 -1.166 2.406 1.859 1.00 0.00 C ATOM 207 O SER A 14 -0.624 2.403 0.769 1.00 0.00 O ATOM 208 CB SER A 14 -2.827 4.208 2.225 1.00 0.00 C ATOM 209 OG SER A 14 -2.612 4.778 0.948 1.00 0.00 O ATOM 0 H SER A 14 -3.510 2.562 3.934 1.00 0.00 H new ATOM 0 HA SER A 14 -3.150 2.388 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.825 4.435 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.116 4.590 2.958 1.00 0.00 H new ATOM 0 HG SER A 14 -2.086 5.599 1.041 1.00 0.00 H new ATOM 215 N TYR A 15 -0.534 2.157 2.969 1.00 0.00 N ATOM 216 CA TYR A 15 0.909 1.854 2.930 1.00 0.00 C ATOM 217 C TYR A 15 1.111 0.448 2.415 1.00 0.00 C ATOM 218 O TYR A 15 1.888 0.215 1.524 1.00 0.00 O ATOM 219 CB TYR A 15 1.487 1.950 4.368 1.00 0.00 C ATOM 220 CG TYR A 15 2.883 1.288 4.418 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.806 1.491 3.401 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.220 0.452 5.458 1.00 0.00 C ATOM 223 CE1 TYR A 15 5.026 0.867 3.430 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.448 -0.173 5.480 1.00 0.00 C ATOM 225 CZ TYR A 15 5.357 0.032 4.463 1.00 0.00 C ATOM 226 OH TYR A 15 6.557 -0.620 4.464 1.00 0.00 O ATOM 0 H TYR A 15 -0.958 2.152 3.897 1.00 0.00 H new ATOM 0 HA TYR A 15 1.415 2.564 2.275 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.559 2.994 4.672 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.816 1.459 5.073 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.560 2.147 2.579 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.518 0.285 6.262 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.732 1.036 2.631 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.701 -0.829 6.300 1.00 0.00 H new ATOM 0 HH TYR A 15 6.664 -1.107 5.308 1.00 0.00 H new ATOM 236 N ALA A 16 0.417 -0.469 3.010 1.00 0.00 N ATOM 237 CA ALA A 16 0.553 -1.862 2.570 1.00 0.00 C ATOM 238 C ALA A 16 0.273 -1.964 1.070 1.00 0.00 C ATOM 239 O ALA A 16 0.782 -2.842 0.400 1.00 0.00 O ATOM 240 CB ALA A 16 -0.451 -2.725 3.356 1.00 0.00 C ATOM 0 H ALA A 16 -0.235 -0.310 3.778 1.00 0.00 H new ATOM 0 HA ALA A 16 1.568 -2.214 2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.363 -3.765 3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.238 -2.650 4.422 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.464 -2.372 3.162 1.00 0.00 H new ATOM 246 N PHE A 17 -0.524 -1.050 0.560 1.00 0.00 N ATOM 247 CA PHE A 17 -0.832 -1.092 -0.891 1.00 0.00 C ATOM 248 C PHE A 17 0.400 -0.667 -1.654 1.00 0.00 C ATOM 249 O PHE A 17 0.653 -1.123 -2.749 1.00 0.00 O ATOM 250 CB PHE A 17 -2.017 -0.105 -1.175 1.00 0.00 C ATOM 251 CG PHE A 17 -3.253 -0.870 -1.675 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.414 -1.135 -3.022 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.250 -1.255 -0.792 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.551 -1.767 -3.480 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.385 -1.888 -1.254 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.536 -2.143 -2.595 1.00 0.00 C ATOM 0 H PHE A 17 -0.963 -0.293 1.083 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.118 -2.096 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.266 0.444 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.713 0.631 -1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.644 -0.845 -3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.137 -1.058 0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.669 -1.967 -4.535 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.157 -2.184 -0.559 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.426 -2.638 -2.955 1.00 0.00 H new ATOM 266 N PHE A 18 1.143 0.201 -1.050 1.00 0.00 N ATOM 267 CA PHE A 18 2.375 0.686 -1.704 1.00 0.00 C ATOM 268 C PHE A 18 3.458 -0.362 -1.539 1.00 0.00 C ATOM 269 O PHE A 18 4.436 -0.359 -2.261 1.00 0.00 O ATOM 270 CB PHE A 18 2.801 2.026 -1.048 1.00 0.00 C ATOM 271 CG PHE A 18 4.283 2.317 -1.330 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.272 1.714 -0.574 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.647 3.194 -2.338 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.602 1.987 -0.820 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.980 3.465 -2.579 1.00 0.00 C ATOM 276 CZ PHE A 18 6.955 2.860 -1.820 1.00 0.00 C ATOM 0 H PHE A 18 0.951 0.597 -0.130 1.00 0.00 H new ATOM 0 HA PHE A 18 2.206 0.856 -2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.185 2.838 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.632 1.981 0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.002 1.026 0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.885 3.668 -2.939 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.368 1.513 -0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.257 4.153 -3.364 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.997 3.071 -2.010 1.00 0.00 H new ATOM 286 N VAL A 19 3.272 -1.254 -0.571 1.00 0.00 N ATOM 287 CA VAL A 19 4.283 -2.306 -0.359 1.00 0.00 C ATOM 288 C VAL A 19 4.082 -3.374 -1.362 1.00 0.00 C ATOM 289 O VAL A 19 5.010 -3.817 -1.945 1.00 0.00 O ATOM 290 CB VAL A 19 4.157 -2.918 1.060 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.097 -4.146 1.167 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.592 -1.874 2.092 1.00 0.00 C ATOM 0 H VAL A 19 2.470 -1.280 0.059 1.00 0.00 H new ATOM 0 HA VAL A 19 5.274 -1.863 -0.461 1.00 0.00 H new ATOM 0 HB VAL A 19 3.126 -3.220 1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.014 -4.582 2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.813 -4.888 0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.126 -3.833 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.507 -2.295 3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.627 -1.587 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.952 -0.995 2.012 1.00 0.00 H new ATOM 302 N GLN A 20 2.861 -3.785 -1.546 1.00 0.00 N ATOM 303 CA GLN A 20 2.628 -4.844 -2.536 1.00 0.00 C ATOM 304 C GLN A 20 3.104 -4.344 -3.879 1.00 0.00 C ATOM 305 O GLN A 20 3.454 -5.107 -4.758 1.00 0.00 O ATOM 306 CB GLN A 20 1.102 -5.216 -2.552 1.00 0.00 C ATOM 307 CG GLN A 20 0.293 -4.352 -3.578 1.00 0.00 C ATOM 308 CD GLN A 20 0.198 -5.072 -4.940 1.00 0.00 C ATOM 309 OE1 GLN A 20 0.972 -5.953 -5.255 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.745 -4.721 -5.772 1.00 0.00 N ATOM 0 H GLN A 20 2.035 -3.436 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 20 3.181 -5.750 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.990 -6.271 -2.800 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.685 -5.077 -1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.708 -4.161 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.776 -3.383 -3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.401 -3.982 -5.518 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.826 -5.186 -6.676 1.00 0.00 H new ATOM 319 N THR A 21 3.130 -3.040 -3.989 1.00 0.00 N ATOM 320 CA THR A 21 3.578 -2.412 -5.243 1.00 0.00 C ATOM 321 C THR A 21 5.088 -2.342 -5.267 1.00 0.00 C ATOM 322 O THR A 21 5.696 -2.460 -6.314 1.00 0.00 O ATOM 323 CB THR A 21 2.998 -1.001 -5.310 1.00 0.00 C ATOM 324 OG1 THR A 21 1.595 -1.169 -5.273 1.00 0.00 O ATOM 325 CG2 THR A 21 3.271 -0.377 -6.670 1.00 0.00 C ATOM 0 H THR A 21 2.856 -2.389 -3.253 1.00 0.00 H new ATOM 0 HA THR A 21 3.239 -2.998 -6.097 1.00 0.00 H new ATOM 0 HB THR A 21 3.418 -0.388 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.276 -1.054 -4.354 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.851 0.628 -6.700 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.347 -0.326 -6.837 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.811 -0.986 -7.449 1.00 0.00 H new ATOM 333 N SER A 22 5.675 -2.162 -4.099 1.00 0.00 N ATOM 334 CA SER A 22 7.159 -2.085 -4.029 1.00 0.00 C ATOM 335 C SER A 22 7.714 -3.488 -3.935 1.00 0.00 C ATOM 336 O SER A 22 8.875 -3.719 -4.157 1.00 0.00 O ATOM 337 CB SER A 22 7.555 -1.310 -2.762 1.00 0.00 C ATOM 338 OG SER A 22 7.013 -0.013 -2.961 1.00 0.00 O ATOM 0 H SER A 22 5.189 -2.067 -3.207 1.00 0.00 H new ATOM 0 HA SER A 22 7.552 -1.584 -4.914 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.148 -1.778 -1.866 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.637 -1.274 -2.639 1.00 0.00 H new ATOM 0 HG SER A 22 7.322 0.584 -2.248 1.00 0.00 H new ATOM 344 N ARG A 23 6.830 -4.399 -3.625 1.00 0.00 N ATOM 345 CA ARG A 23 7.206 -5.828 -3.489 1.00 0.00 C ATOM 346 C ARG A 23 7.472 -6.433 -4.844 1.00 0.00 C ATOM 347 O ARG A 23 8.504 -7.029 -5.073 1.00 0.00 O ATOM 348 CB ARG A 23 6.019 -6.539 -2.828 1.00 0.00 C ATOM 349 CG ARG A 23 6.295 -8.025 -2.674 1.00 0.00 C ATOM 350 CD ARG A 23 5.224 -8.621 -1.742 1.00 0.00 C ATOM 351 NE ARG A 23 5.223 -10.112 -1.901 1.00 0.00 N ATOM 352 CZ ARG A 23 4.123 -10.801 -1.680 1.00 0.00 C ATOM 353 NH1 ARG A 23 3.031 -10.177 -1.321 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.158 -12.096 -1.824 1.00 0.00 N ATOM 0 H ARG A 23 5.843 -4.203 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 23 8.113 -5.932 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.824 -6.098 -1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.121 -6.392 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.270 -8.519 -3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.291 -8.186 -2.260 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.432 -8.352 -0.707 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.242 -8.214 -1.986 1.00 0.00 H new ATOM 0 HE ARG A 23 6.077 -10.594 -2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.035 -9.163 -1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.175 -10.705 -1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.025 -12.555 -2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.318 -12.650 -1.658 1.00 0.00 H new ATOM 368 N GLU A 24 6.529 -6.276 -5.714 1.00 0.00 N ATOM 369 CA GLU A 24 6.695 -6.827 -7.072 1.00 0.00 C ATOM 370 C GLU A 24 7.955 -6.249 -7.680 1.00 0.00 C ATOM 371 O GLU A 24 8.615 -6.873 -8.486 1.00 0.00 O ATOM 372 CB GLU A 24 5.476 -6.389 -7.913 1.00 0.00 C ATOM 373 CG GLU A 24 5.617 -6.902 -9.370 1.00 0.00 C ATOM 374 CD GLU A 24 6.411 -5.893 -10.222 1.00 0.00 C ATOM 375 OE1 GLU A 24 5.989 -4.748 -10.249 1.00 0.00 O ATOM 376 OE2 GLU A 24 7.386 -6.333 -10.808 1.00 0.00 O ATOM 0 H GLU A 24 5.649 -5.789 -5.543 1.00 0.00 H new ATOM 0 HA GLU A 24 6.768 -7.914 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.560 -6.779 -7.469 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.394 -5.302 -7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.122 -7.868 -9.375 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.629 -7.057 -9.805 1.00 0.00 H new ATOM 383 N GLU A 25 8.266 -5.052 -7.256 1.00 0.00 N ATOM 384 CA GLU A 25 9.466 -4.364 -7.759 1.00 0.00 C ATOM 385 C GLU A 25 10.728 -4.875 -7.040 1.00 0.00 C ATOM 386 O GLU A 25 11.805 -4.876 -7.602 1.00 0.00 O ATOM 387 CB GLU A 25 9.265 -2.833 -7.487 1.00 0.00 C ATOM 388 CG GLU A 25 8.911 -2.108 -8.794 1.00 0.00 C ATOM 389 CD GLU A 25 8.824 -0.603 -8.529 1.00 0.00 C ATOM 390 OE1 GLU A 25 8.676 -0.266 -7.365 1.00 0.00 O ATOM 391 OE2 GLU A 25 8.914 0.124 -9.503 1.00 0.00 O ATOM 0 H GLU A 25 7.724 -4.524 -6.572 1.00 0.00 H new ATOM 0 HA GLU A 25 9.600 -4.556 -8.824 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.471 -2.687 -6.754 1.00 0.00 H new ATOM 0 HB3 GLU A 25 10.174 -2.409 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.666 -2.312 -9.553 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.961 -2.476 -9.182 1.00 0.00 H new ATOM 398 N HIS A 26 10.558 -5.294 -5.814 1.00 0.00 N ATOM 399 CA HIS A 26 11.724 -5.812 -5.030 1.00 0.00 C ATOM 400 C HIS A 26 12.018 -7.252 -5.431 1.00 0.00 C ATOM 401 O HIS A 26 13.112 -7.731 -5.271 1.00 0.00 O ATOM 402 CB HIS A 26 11.346 -5.704 -3.504 1.00 0.00 C ATOM 403 CG HIS A 26 11.720 -6.963 -2.691 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.404 -6.952 -1.650 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.330 -8.282 -2.858 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.488 -8.103 -1.133 1.00 0.00 C ATOM 407 NE2 HIS A 26 11.834 -9.027 -1.837 1.00 0.00 N ATOM 0 H HIS A 26 9.666 -5.301 -5.320 1.00 0.00 H new ATOM 0 HA HIS A 26 12.626 -5.232 -5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.849 -4.839 -3.073 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.274 -5.527 -3.414 1.00 0.00 H new ATOM 0 HD1 HIS A 26 12.843 -6.117 -1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.723 -8.658 -3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.029 -8.314 -0.223 1.00 0.00 H new ATOM 415 N LYS A 27 11.035 -7.914 -5.953 1.00 0.00 N ATOM 416 CA LYS A 27 11.259 -9.313 -6.363 1.00 0.00 C ATOM 417 C LYS A 27 12.339 -9.367 -7.450 1.00 0.00 C ATOM 418 O LYS A 27 12.722 -10.424 -7.907 1.00 0.00 O ATOM 419 CB LYS A 27 9.926 -9.874 -6.921 1.00 0.00 C ATOM 420 CG LYS A 27 9.911 -11.404 -6.778 1.00 0.00 C ATOM 421 CD LYS A 27 8.586 -11.963 -7.332 1.00 0.00 C ATOM 422 CE LYS A 27 7.397 -11.445 -6.498 1.00 0.00 C ATOM 423 NZ LYS A 27 7.766 -11.309 -5.061 1.00 0.00 N ATOM 0 H LYS A 27 10.095 -7.550 -6.112 1.00 0.00 H new ATOM 0 HA LYS A 27 11.590 -9.907 -5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.083 -9.440 -6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.813 -9.595 -7.969 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.754 -11.838 -7.316 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.025 -11.682 -5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.465 -11.666 -8.374 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.606 -13.053 -7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.071 -10.480 -6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.554 -12.129 -6.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.904 -11.311 -4.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.374 -12.106 -4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.279 -10.416 -4.917 1.00 0.00 H new ATOM 437 N LYS A 28 12.810 -8.205 -7.834 1.00 0.00 N ATOM 438 CA LYS A 28 13.860 -8.133 -8.882 1.00 0.00 C ATOM 439 C LYS A 28 15.254 -8.388 -8.305 1.00 0.00 C ATOM 440 O LYS A 28 16.202 -8.575 -9.042 1.00 0.00 O ATOM 441 CB LYS A 28 13.833 -6.710 -9.480 1.00 0.00 C ATOM 442 CG LYS A 28 12.591 -6.549 -10.395 1.00 0.00 C ATOM 443 CD LYS A 28 12.935 -7.001 -11.837 1.00 0.00 C ATOM 444 CE LYS A 28 13.601 -5.843 -12.606 1.00 0.00 C ATOM 445 NZ LYS A 28 12.751 -4.619 -12.559 1.00 0.00 N ATOM 0 H LYS A 28 12.508 -7.305 -7.462 1.00 0.00 H new ATOM 0 HA LYS A 28 13.658 -8.897 -9.633 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.805 -5.970 -8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.743 -6.528 -10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.763 -7.142 -10.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.264 -5.509 -10.399 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.604 -7.861 -11.808 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.029 -7.318 -12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.579 -5.629 -12.175 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.767 -6.137 -13.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.927 -4.041 -13.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.748 -4.894 -12.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.984 -4.067 -11.709 1.00 0.00 H new ATOM 459 N LYS A 29 15.362 -8.386 -6.999 1.00 0.00 N ATOM 460 CA LYS A 29 16.696 -8.628 -6.387 1.00 0.00 C ATOM 461 C LYS A 29 16.585 -8.965 -4.893 1.00 0.00 C ATOM 462 O LYS A 29 17.163 -8.302 -4.052 1.00 0.00 O ATOM 463 CB LYS A 29 17.547 -7.349 -6.571 1.00 0.00 C ATOM 464 CG LYS A 29 16.741 -6.116 -6.131 1.00 0.00 C ATOM 465 CD LYS A 29 17.705 -4.957 -5.838 1.00 0.00 C ATOM 466 CE LYS A 29 18.482 -4.608 -7.112 1.00 0.00 C ATOM 467 NZ LYS A 29 19.125 -3.270 -6.978 1.00 0.00 N ATOM 0 H LYS A 29 14.596 -8.230 -6.344 1.00 0.00 H new ATOM 0 HA LYS A 29 17.161 -9.483 -6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 29 18.463 -7.424 -5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 29 17.844 -7.246 -7.615 1.00 0.00 H new ATOM 0 HG2 LYS A 29 16.037 -5.830 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 29 16.154 -6.349 -5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 29 17.150 -4.087 -5.488 1.00 0.00 H new ATOM 0 HD3 LYS A 29 18.396 -5.236 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 29 19.242 -5.366 -7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 29 17.808 -4.611 -7.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 19.648 -3.047 -7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 18.394 -2.548 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 19.783 -3.280 -6.172 1.00 0.00 H new ATOM 481 N HIS A 30 15.845 -10.002 -4.595 1.00 0.00 N ATOM 482 CA HIS A 30 15.677 -10.412 -3.170 1.00 0.00 C ATOM 483 C HIS A 30 15.214 -11.894 -3.074 1.00 0.00 C ATOM 484 O HIS A 30 14.105 -12.181 -2.669 1.00 0.00 O ATOM 485 CB HIS A 30 14.590 -9.504 -2.522 1.00 0.00 C ATOM 486 CG HIS A 30 15.192 -8.158 -2.089 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.840 -7.978 -1.043 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.091 -6.911 -2.676 1.00 0.00 C ATOM 489 CE1 HIS A 30 16.155 -6.759 -0.897 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.721 -5.998 -1.895 1.00 0.00 N ATOM 0 H HIS A 30 15.352 -10.580 -5.275 1.00 0.00 H new ATOM 0 HA HIS A 30 16.632 -10.309 -2.654 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.781 -9.334 -3.232 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.156 -10.008 -1.659 1.00 0.00 H new ATOM 0 HD1 HIS A 30 16.087 -8.718 -0.386 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.590 -6.697 -3.609 1.00 0.00 H new ATOM 0 HE1 HIS A 30 16.715 -6.381 -0.054 1.00 0.00 H new ATOM 498 N PRO A 31 16.076 -12.817 -3.478 1.00 0.00 N ATOM 499 CA PRO A 31 15.732 -14.236 -3.427 1.00 0.00 C ATOM 500 C PRO A 31 15.888 -14.789 -2.004 1.00 0.00 C ATOM 501 O PRO A 31 15.229 -15.737 -1.625 1.00 0.00 O ATOM 502 CB PRO A 31 16.764 -14.918 -4.378 1.00 0.00 C ATOM 503 CG PRO A 31 17.896 -13.865 -4.642 1.00 0.00 C ATOM 504 CD PRO A 31 17.398 -12.512 -4.059 1.00 0.00 C ATOM 0 HA PRO A 31 14.698 -14.416 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.173 -15.820 -3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.290 -15.219 -5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.827 -14.171 -4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 31 18.098 -13.775 -5.709 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.084 -12.130 -3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 31 17.323 -11.750 -4.835 1.00 0.00 H new ATOM 512 N ASP A 32 16.754 -14.172 -1.252 1.00 0.00 N ATOM 513 CA ASP A 32 16.990 -14.627 0.150 1.00 0.00 C ATOM 514 C ASP A 32 15.936 -14.093 1.107 1.00 0.00 C ATOM 515 O ASP A 32 15.456 -14.802 1.968 1.00 0.00 O ATOM 516 CB ASP A 32 18.365 -14.096 0.597 1.00 0.00 C ATOM 517 CG ASP A 32 18.614 -14.491 2.055 1.00 0.00 C ATOM 518 OD1 ASP A 32 18.999 -15.631 2.250 1.00 0.00 O ATOM 519 OD2 ASP A 32 18.406 -13.626 2.891 1.00 0.00 O ATOM 0 H ASP A 32 17.311 -13.370 -1.546 1.00 0.00 H new ATOM 0 HA ASP A 32 16.945 -15.716 0.171 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.149 -14.504 -0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.400 -13.012 0.492 1.00 0.00 H new ATOM 524 N ALA A 33 15.602 -12.858 0.943 1.00 0.00 N ATOM 525 CA ALA A 33 14.584 -12.245 1.831 1.00 0.00 C ATOM 526 C ALA A 33 13.262 -13.014 1.800 1.00 0.00 C ATOM 527 O ALA A 33 12.620 -13.179 2.819 1.00 0.00 O ATOM 528 CB ALA A 33 14.331 -10.811 1.347 1.00 0.00 C ATOM 0 H ALA A 33 15.988 -12.239 0.231 1.00 0.00 H new ATOM 0 HA ALA A 33 14.959 -12.265 2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.585 -10.338 1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.260 -10.242 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.969 -10.832 0.319 1.00 0.00 H new ATOM 534 N SER A 34 12.880 -13.462 0.633 1.00 0.00 N ATOM 535 CA SER A 34 11.606 -14.217 0.511 1.00 0.00 C ATOM 536 C SER A 34 10.425 -13.375 1.006 1.00 0.00 C ATOM 537 O SER A 34 9.305 -13.831 1.016 1.00 0.00 O ATOM 538 CB SER A 34 11.706 -15.507 1.352 1.00 0.00 C ATOM 539 OG SER A 34 13.079 -15.862 1.286 1.00 0.00 O ATOM 0 H SER A 34 13.397 -13.336 -0.238 1.00 0.00 H new ATOM 0 HA SER A 34 11.439 -14.462 -0.538 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.388 -15.337 2.381 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.071 -16.296 0.948 1.00 0.00 H new ATOM 0 HG SER A 34 13.230 -16.681 1.803 1.00 0.00 H new ATOM 545 N VAL A 35 10.723 -12.153 1.399 1.00 0.00 N ATOM 546 CA VAL A 35 9.669 -11.219 1.906 1.00 0.00 C ATOM 547 C VAL A 35 8.778 -11.845 2.987 1.00 0.00 C ATOM 548 O VAL A 35 7.780 -12.479 2.694 1.00 0.00 O ATOM 549 CB VAL A 35 8.802 -10.780 0.717 1.00 0.00 C ATOM 550 CG1 VAL A 35 7.695 -9.832 1.211 1.00 0.00 C ATOM 551 CG2 VAL A 35 9.683 -10.040 -0.295 1.00 0.00 C ATOM 0 H VAL A 35 11.665 -11.763 1.388 1.00 0.00 H new ATOM 0 HA VAL A 35 10.171 -10.370 2.371 1.00 0.00 H new ATOM 0 HB VAL A 35 8.350 -11.655 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.080 -9.520 0.367 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.073 -10.348 1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.147 -8.955 1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.076 -9.724 -1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.126 -9.165 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.474 -10.704 -0.642 1.00 0.00 H new ATOM 561 N ASN A 36 9.157 -11.616 4.231 1.00 0.00 N ATOM 562 CA ASN A 36 8.373 -12.170 5.381 1.00 0.00 C ATOM 563 C ASN A 36 7.335 -11.156 5.870 1.00 0.00 C ATOM 564 O ASN A 36 6.707 -11.356 6.892 1.00 0.00 O ATOM 565 CB ASN A 36 9.352 -12.447 6.533 1.00 0.00 C ATOM 566 CG ASN A 36 10.523 -13.286 6.012 1.00 0.00 C ATOM 567 OD1 ASN A 36 10.363 -14.128 5.150 1.00 0.00 O ATOM 568 ND2 ASN A 36 11.713 -13.086 6.506 1.00 0.00 N ATOM 0 H ASN A 36 9.977 -11.068 4.494 1.00 0.00 H new ATOM 0 HA ASN A 36 7.860 -13.076 5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.719 -11.508 6.948 1.00 0.00 H new ATOM 0 HB3 ASN A 36 8.843 -12.974 7.340 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.504 -13.635 6.169 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.853 -12.381 7.229 1.00 0.00 H new ATOM 575 N PHE A 37 7.173 -10.087 5.122 1.00 0.00 N ATOM 576 CA PHE A 37 6.185 -9.038 5.516 1.00 0.00 C ATOM 577 C PHE A 37 6.428 -8.599 6.960 1.00 0.00 C ATOM 578 O PHE A 37 5.588 -7.982 7.589 1.00 0.00 O ATOM 579 CB PHE A 37 4.742 -9.612 5.341 1.00 0.00 C ATOM 580 CG PHE A 37 4.253 -9.274 3.930 1.00 0.00 C ATOM 581 CD1 PHE A 37 3.875 -7.979 3.616 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.247 -10.234 2.941 1.00 0.00 C ATOM 583 CE1 PHE A 37 3.503 -7.654 2.332 1.00 0.00 C ATOM 584 CE2 PHE A 37 3.872 -9.906 1.657 1.00 0.00 C ATOM 585 CZ PHE A 37 3.503 -8.614 1.353 1.00 0.00 C ATOM 0 H PHE A 37 7.683 -9.899 4.259 1.00 0.00 H new ATOM 0 HA PHE A 37 6.300 -8.161 4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.743 -10.691 5.493 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.071 -9.185 6.087 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.872 -7.220 4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.538 -11.248 3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.211 -6.642 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.867 -10.663 0.887 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.214 -8.358 0.344 1.00 0.00 H new ATOM 595 N SER A 38 7.598 -8.928 7.435 1.00 0.00 N ATOM 596 CA SER A 38 7.994 -8.571 8.824 1.00 0.00 C ATOM 597 C SER A 38 9.493 -8.348 8.844 1.00 0.00 C ATOM 598 O SER A 38 10.129 -8.382 9.880 1.00 0.00 O ATOM 599 CB SER A 38 7.634 -9.743 9.760 1.00 0.00 C ATOM 600 OG SER A 38 7.599 -9.155 11.053 1.00 0.00 O ATOM 0 H SER A 38 8.307 -9.438 6.909 1.00 0.00 H new ATOM 0 HA SER A 38 7.477 -7.670 9.155 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.672 -10.183 9.496 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.375 -10.540 9.704 1.00 0.00 H new ATOM 0 HG SER A 38 8.446 -8.692 11.225 1.00 0.00 H new ATOM 606 N GLU A 39 10.019 -8.121 7.667 1.00 0.00 N ATOM 607 CA GLU A 39 11.471 -7.882 7.516 1.00 0.00 C ATOM 608 C GLU A 39 11.725 -7.079 6.247 1.00 0.00 C ATOM 609 O GLU A 39 12.729 -6.404 6.117 1.00 0.00 O ATOM 610 CB GLU A 39 12.161 -9.252 7.381 1.00 0.00 C ATOM 611 CG GLU A 39 13.667 -9.087 7.577 1.00 0.00 C ATOM 612 CD GLU A 39 14.338 -10.458 7.476 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.058 -11.126 6.496 1.00 0.00 O ATOM 614 OE2 GLU A 39 15.091 -10.760 8.387 1.00 0.00 O ATOM 0 H GLU A 39 9.489 -8.092 6.796 1.00 0.00 H new ATOM 0 HA GLU A 39 11.856 -7.332 8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.762 -9.946 8.120 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.956 -9.679 6.399 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.073 -8.413 6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.873 -8.638 8.549 1.00 0.00 H new ATOM 621 N PHE A 40 10.782 -7.180 5.338 1.00 0.00 N ATOM 622 CA PHE A 40 10.869 -6.463 4.042 1.00 0.00 C ATOM 623 C PHE A 40 10.140 -5.129 4.125 1.00 0.00 C ATOM 624 O PHE A 40 10.609 -4.140 3.618 1.00 0.00 O ATOM 625 CB PHE A 40 10.200 -7.360 2.990 1.00 0.00 C ATOM 626 CG PHE A 40 9.972 -6.578 1.701 1.00 0.00 C ATOM 627 CD1 PHE A 40 11.039 -6.024 1.024 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.695 -6.403 1.203 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.834 -5.310 -0.127 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.492 -5.691 0.054 1.00 0.00 C ATOM 631 CZ PHE A 40 9.558 -5.142 -0.615 1.00 0.00 C ATOM 0 H PHE A 40 9.940 -7.745 5.451 1.00 0.00 H new ATOM 0 HA PHE A 40 11.908 -6.259 3.783 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.827 -8.229 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.249 -7.733 3.371 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.042 -6.154 1.404 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.852 -6.831 1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.674 -4.879 -0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.491 -5.560 -0.329 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.396 -4.579 -1.522 1.00 0.00 H new ATOM 641 N SER A 41 8.974 -5.148 4.706 1.00 0.00 N ATOM 642 CA SER A 41 8.203 -3.889 4.836 1.00 0.00 C ATOM 643 C SER A 41 9.059 -2.834 5.506 1.00 0.00 C ATOM 644 O SER A 41 8.802 -1.668 5.384 1.00 0.00 O ATOM 645 CB SER A 41 6.960 -4.161 5.701 1.00 0.00 C ATOM 646 OG SER A 41 7.477 -4.289 7.017 1.00 0.00 O ATOM 0 H SER A 41 8.526 -5.978 5.094 1.00 0.00 H new ATOM 0 HA SER A 41 7.904 -3.534 3.850 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.240 -3.345 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.445 -5.068 5.385 1.00 0.00 H new ATOM 0 HG SER A 41 6.742 -4.464 7.641 1.00 0.00 H new ATOM 652 N LYS A 42 10.054 -3.259 6.233 1.00 0.00 N ATOM 653 CA LYS A 42 10.909 -2.264 6.891 1.00 0.00 C ATOM 654 C LYS A 42 11.524 -1.385 5.811 1.00 0.00 C ATOM 655 O LYS A 42 11.735 -0.203 5.995 1.00 0.00 O ATOM 656 CB LYS A 42 12.033 -3.001 7.657 1.00 0.00 C ATOM 657 CG LYS A 42 11.517 -3.418 9.038 1.00 0.00 C ATOM 658 CD LYS A 42 10.225 -4.226 8.872 1.00 0.00 C ATOM 659 CE LYS A 42 9.905 -4.945 10.187 1.00 0.00 C ATOM 660 NZ LYS A 42 8.477 -5.364 10.217 1.00 0.00 N ATOM 0 H LYS A 42 10.300 -4.236 6.392 1.00 0.00 H new ATOM 0 HA LYS A 42 10.332 -1.657 7.589 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.355 -3.879 7.097 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.903 -2.352 7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 42 12.269 -4.014 9.555 1.00 0.00 H new ATOM 0 HG3 LYS A 42 11.332 -2.536 9.652 1.00 0.00 H new ATOM 0 HD2 LYS A 42 9.403 -3.566 8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.337 -4.951 8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.549 -5.818 10.297 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.115 -4.286 11.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.370 -6.186 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.892 -4.580 10.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.170 -5.619 9.257 1.00 0.00 H new ATOM 674 N LYS A 43 11.792 -2.007 4.691 1.00 0.00 N ATOM 675 CA LYS A 43 12.383 -1.288 3.564 1.00 0.00 C ATOM 676 C LYS A 43 11.338 -0.415 2.847 1.00 0.00 C ATOM 677 O LYS A 43 11.528 0.778 2.695 1.00 0.00 O ATOM 678 CB LYS A 43 12.924 -2.360 2.588 1.00 0.00 C ATOM 679 CG LYS A 43 14.176 -1.852 1.868 1.00 0.00 C ATOM 680 CD LYS A 43 14.845 -3.040 1.191 1.00 0.00 C ATOM 681 CE LYS A 43 16.062 -2.553 0.404 1.00 0.00 C ATOM 682 NZ LYS A 43 16.585 -3.636 -0.477 1.00 0.00 N ATOM 0 H LYS A 43 11.617 -2.998 4.524 1.00 0.00 H new ATOM 0 HA LYS A 43 13.173 -0.623 3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.158 -3.273 3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.156 -2.615 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 43 13.910 -1.094 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.859 -1.383 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.150 -3.774 1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.141 -3.537 0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 43 15.789 -1.687 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.842 -2.229 1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.125 -3.216 -1.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.205 -4.263 0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.790 -4.186 -0.861 1.00 0.00 H new ATOM 696 N CYS A 44 10.246 -1.022 2.422 1.00 0.00 N ATOM 697 CA CYS A 44 9.218 -0.228 1.729 1.00 0.00 C ATOM 698 C CYS A 44 8.733 0.900 2.613 1.00 0.00 C ATOM 699 O CYS A 44 8.355 1.954 2.142 1.00 0.00 O ATOM 700 CB CYS A 44 8.057 -1.142 1.394 1.00 0.00 C ATOM 701 SG CYS A 44 8.429 -2.636 0.449 1.00 0.00 S ATOM 0 H CYS A 44 10.041 -2.015 2.531 1.00 0.00 H new ATOM 0 HA CYS A 44 9.641 0.204 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.583 -1.443 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.322 -0.563 0.835 1.00 0.00 H new ATOM 0 HG CYS A 44 8.257 -3.681 1.203 1.00 0.00 H new ATOM 707 N SER A 45 8.754 0.656 3.881 1.00 0.00 N ATOM 708 CA SER A 45 8.301 1.698 4.837 1.00 0.00 C ATOM 709 C SER A 45 9.185 2.923 4.715 1.00 0.00 C ATOM 710 O SER A 45 8.709 4.040 4.677 1.00 0.00 O ATOM 711 CB SER A 45 8.422 1.136 6.266 1.00 0.00 C ATOM 712 OG SER A 45 8.313 2.276 7.101 1.00 0.00 O ATOM 0 H SER A 45 9.065 -0.219 4.303 1.00 0.00 H new ATOM 0 HA SER A 45 7.269 1.974 4.620 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.635 0.412 6.477 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.373 0.625 6.413 1.00 0.00 H new ATOM 0 HG SER A 45 8.379 2.002 8.039 1.00 0.00 H new ATOM 718 N GLU A 46 10.466 2.691 4.658 1.00 0.00 N ATOM 719 CA GLU A 46 11.405 3.823 4.536 1.00 0.00 C ATOM 720 C GLU A 46 11.284 4.452 3.155 1.00 0.00 C ATOM 721 O GLU A 46 11.818 5.516 2.906 1.00 0.00 O ATOM 722 CB GLU A 46 12.836 3.281 4.724 1.00 0.00 C ATOM 723 CG GLU A 46 13.801 4.446 4.972 1.00 0.00 C ATOM 724 CD GLU A 46 15.127 3.896 5.495 1.00 0.00 C ATOM 725 OE1 GLU A 46 15.774 3.213 4.718 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.421 4.188 6.642 1.00 0.00 O ATOM 0 H GLU A 46 10.896 1.767 4.691 1.00 0.00 H new ATOM 0 HA GLU A 46 11.178 4.578 5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.865 2.587 5.564 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.143 2.724 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.963 5.003 4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.372 5.142 5.693 1.00 0.00 H new ATOM 733 N ARG A 47 10.566 3.756 2.279 1.00 0.00 N ATOM 734 CA ARG A 47 10.356 4.241 0.882 1.00 0.00 C ATOM 735 C ARG A 47 8.957 4.852 0.726 1.00 0.00 C ATOM 736 O ARG A 47 8.663 5.492 -0.265 1.00 0.00 O ATOM 737 CB ARG A 47 10.484 3.019 -0.059 1.00 0.00 C ATOM 738 CG ARG A 47 10.849 3.494 -1.464 1.00 0.00 C ATOM 739 CD ARG A 47 10.987 2.277 -2.379 1.00 0.00 C ATOM 740 NE ARG A 47 10.971 2.736 -3.794 1.00 0.00 N ATOM 741 CZ ARG A 47 11.025 1.854 -4.754 1.00 0.00 C ATOM 742 NH1 ARG A 47 11.097 0.587 -4.444 1.00 0.00 N ATOM 743 NH2 ARG A 47 11.009 2.269 -5.989 1.00 0.00 N ATOM 0 H ARG A 47 10.117 2.864 2.489 1.00 0.00 H new ATOM 0 HA ARG A 47 11.093 5.007 0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.247 2.337 0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.545 2.465 -0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.081 4.167 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.783 4.056 -1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.915 1.747 -2.165 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.171 1.576 -2.200 1.00 0.00 H new ATOM 0 HE ARG A 47 10.918 3.731 -4.012 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.110 0.301 -3.465 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.140 -0.117 -5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.955 3.267 -6.191 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.050 1.596 -6.754 1.00 0.00 H new ATOM 757 N TRP A 48 8.131 4.635 1.734 1.00 0.00 N ATOM 758 CA TRP A 48 6.728 5.168 1.728 1.00 0.00 C ATOM 759 C TRP A 48 6.607 6.397 2.631 1.00 0.00 C ATOM 760 O TRP A 48 6.254 7.462 2.180 1.00 0.00 O ATOM 761 CB TRP A 48 5.843 4.015 2.254 1.00 0.00 C ATOM 762 CG TRP A 48 4.552 4.516 2.912 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.402 4.640 4.213 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.410 4.690 2.286 1.00 0.00 C ATOM 765 NE1 TRP A 48 3.087 4.882 4.364 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.385 4.927 3.181 1.00 0.00 C ATOM 767 CE3 TRP A 48 3.146 4.653 0.939 1.00 0.00 C ATOM 768 CZ2 TRP A 48 1.096 5.108 2.726 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.851 4.844 0.486 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.833 5.069 1.385 1.00 0.00 C ATOM 0 H TRP A 48 8.377 4.104 2.569 1.00 0.00 H new ATOM 0 HA TRP A 48 6.426 5.486 0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.591 3.350 1.428 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.410 3.427 2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.158 4.565 4.981 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.649 5.020 5.275 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.946 4.476 0.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.294 5.281 3.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.640 4.816 -0.573 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.176 5.215 1.030 1.00 0.00 H new ATOM 781 N LYS A 49 6.892 6.206 3.882 1.00 0.00 N ATOM 782 CA LYS A 49 6.808 7.347 4.868 1.00 0.00 C ATOM 783 C LYS A 49 7.531 8.594 4.346 1.00 0.00 C ATOM 784 O LYS A 49 7.329 9.688 4.835 1.00 0.00 O ATOM 785 CB LYS A 49 7.523 6.920 6.173 1.00 0.00 C ATOM 786 CG LYS A 49 6.713 5.831 6.895 1.00 0.00 C ATOM 787 CD LYS A 49 7.116 5.801 8.378 1.00 0.00 C ATOM 788 CE LYS A 49 6.335 4.697 9.096 1.00 0.00 C ATOM 789 NZ LYS A 49 4.870 4.895 8.919 1.00 0.00 N ATOM 0 H LYS A 49 7.182 5.313 4.280 1.00 0.00 H new ATOM 0 HA LYS A 49 5.755 7.579 5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.521 6.548 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.647 7.783 6.827 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.646 6.031 6.800 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.897 4.860 6.436 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.187 5.623 8.471 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.912 6.766 8.841 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.626 3.723 8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.583 4.700 10.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.356 4.333 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.638 5.901 9.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.591 4.589 7.965 1.00 0.00 H new ATOM 803 N THR A 50 8.349 8.390 3.365 1.00 0.00 N ATOM 804 CA THR A 50 9.117 9.512 2.766 1.00 0.00 C ATOM 805 C THR A 50 8.302 10.311 1.756 1.00 0.00 C ATOM 806 O THR A 50 8.449 11.513 1.653 1.00 0.00 O ATOM 807 CB THR A 50 10.319 8.883 2.048 1.00 0.00 C ATOM 808 OG1 THR A 50 10.650 9.747 0.971 1.00 0.00 O ATOM 809 CG2 THR A 50 9.887 7.572 1.387 1.00 0.00 C ATOM 0 H THR A 50 8.524 7.478 2.942 1.00 0.00 H new ATOM 0 HA THR A 50 9.408 10.206 3.554 1.00 0.00 H new ATOM 0 HB THR A 50 11.133 8.725 2.755 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.418 9.382 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.739 7.124 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.518 6.885 2.148 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.096 7.772 0.665 1.00 0.00 H new ATOM 817 N MET A 51 7.482 9.635 1.019 1.00 0.00 N ATOM 818 CA MET A 51 6.661 10.343 0.013 1.00 0.00 C ATOM 819 C MET A 51 5.757 11.387 0.654 1.00 0.00 C ATOM 820 O MET A 51 5.786 11.583 1.855 1.00 0.00 O ATOM 821 CB MET A 51 5.795 9.312 -0.723 1.00 0.00 C ATOM 822 CG MET A 51 6.696 8.207 -1.291 1.00 0.00 C ATOM 823 SD MET A 51 5.980 7.110 -2.540 1.00 0.00 S ATOM 824 CE MET A 51 4.454 6.722 -1.649 1.00 0.00 C ATOM 0 H MET A 51 7.344 8.626 1.068 1.00 0.00 H new ATOM 0 HA MET A 51 7.330 10.859 -0.676 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.060 8.884 -0.041 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.240 9.794 -1.528 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.578 8.680 -1.724 1.00 0.00 H new ATOM 0 HG3 MET A 51 7.040 7.592 -0.459 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.931 5.913 -2.159 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.695 6.414 -0.632 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.816 7.605 -1.619 1.00 0.00 H new ATOM 834 N SER A 52 4.962 12.040 -0.182 1.00 0.00 N ATOM 835 CA SER A 52 4.017 13.099 0.312 1.00 0.00 C ATOM 836 C SER A 52 2.584 12.629 0.181 1.00 0.00 C ATOM 837 O SER A 52 2.303 11.697 -0.543 1.00 0.00 O ATOM 838 CB SER A 52 4.200 14.346 -0.568 1.00 0.00 C ATOM 839 OG SER A 52 5.578 14.666 -0.431 1.00 0.00 O ATOM 0 H SER A 52 4.932 11.879 -1.189 1.00 0.00 H new ATOM 0 HA SER A 52 4.228 13.315 1.359 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.939 14.143 -1.607 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.565 15.167 -0.234 1.00 0.00 H new ATOM 0 HG SER A 52 5.785 15.459 -0.968 1.00 0.00 H new ATOM 845 N ALA A 53 1.705 13.276 0.900 1.00 0.00 N ATOM 846 CA ALA A 53 0.278 12.889 0.839 1.00 0.00 C ATOM 847 C ALA A 53 -0.212 12.810 -0.596 1.00 0.00 C ATOM 848 O ALA A 53 -1.173 12.132 -0.884 1.00 0.00 O ATOM 849 CB ALA A 53 -0.543 13.937 1.577 1.00 0.00 C ATOM 0 H ALA A 53 1.920 14.054 1.524 1.00 0.00 H new ATOM 0 HA ALA A 53 0.166 11.906 1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.598 13.665 1.540 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.217 13.989 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.402 14.909 1.104 1.00 0.00 H new ATOM 855 N LYS A 54 0.445 13.514 -1.472 1.00 0.00 N ATOM 856 CA LYS A 54 0.019 13.474 -2.883 1.00 0.00 C ATOM 857 C LYS A 54 0.108 12.048 -3.403 1.00 0.00 C ATOM 858 O LYS A 54 -0.860 11.494 -3.894 1.00 0.00 O ATOM 859 CB LYS A 54 0.959 14.372 -3.705 1.00 0.00 C ATOM 860 CG LYS A 54 1.136 15.710 -2.974 1.00 0.00 C ATOM 861 CD LYS A 54 1.734 16.744 -3.937 1.00 0.00 C ATOM 862 CE LYS A 54 3.056 16.216 -4.514 1.00 0.00 C ATOM 863 NZ LYS A 54 2.796 15.317 -5.672 1.00 0.00 N ATOM 0 H LYS A 54 1.249 14.108 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.009 13.825 -2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.925 13.885 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.546 14.538 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.175 16.061 -2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.789 15.581 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.032 16.951 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.905 17.685 -3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.682 17.051 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.607 15.676 -3.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.057 14.342 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.786 15.352 -5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.363 15.628 -6.487 1.00 0.00 H new ATOM 877 N GLU A 55 1.271 11.467 -3.269 1.00 0.00 N ATOM 878 CA GLU A 55 1.437 10.082 -3.745 1.00 0.00 C ATOM 879 C GLU A 55 0.698 9.127 -2.833 1.00 0.00 C ATOM 880 O GLU A 55 -0.023 8.259 -3.289 1.00 0.00 O ATOM 881 CB GLU A 55 2.923 9.729 -3.718 1.00 0.00 C ATOM 882 CG GLU A 55 3.687 10.681 -4.637 1.00 0.00 C ATOM 883 CD GLU A 55 5.087 10.114 -4.901 1.00 0.00 C ATOM 884 OE1 GLU A 55 5.942 10.375 -4.072 1.00 0.00 O ATOM 885 OE2 GLU A 55 5.217 9.453 -5.917 1.00 0.00 O ATOM 0 H GLU A 55 2.099 11.894 -2.854 1.00 0.00 H new ATOM 0 HA GLU A 55 1.038 9.999 -4.756 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.307 9.802 -2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.069 8.698 -4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.150 10.807 -5.577 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.762 11.667 -4.178 1.00 0.00 H new ATOM 892 N LYS A 56 0.865 9.309 -1.546 1.00 0.00 N ATOM 893 CA LYS A 56 0.173 8.408 -0.614 1.00 0.00 C ATOM 894 C LYS A 56 -1.316 8.682 -0.674 1.00 0.00 C ATOM 895 O LYS A 56 -2.106 8.018 -0.034 1.00 0.00 O ATOM 896 CB LYS A 56 0.688 8.661 0.808 1.00 0.00 C ATOM 897 CG LYS A 56 2.205 8.382 0.850 1.00 0.00 C ATOM 898 CD LYS A 56 2.731 8.458 2.337 1.00 0.00 C ATOM 899 CE LYS A 56 3.678 9.659 2.524 1.00 0.00 C ATOM 900 NZ LYS A 56 3.718 10.067 3.956 1.00 0.00 N ATOM 0 H LYS A 56 1.443 10.033 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 56 0.363 7.370 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.486 9.690 1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.167 8.018 1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.413 7.397 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.733 9.108 0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.887 8.545 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.253 7.535 2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.680 9.397 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.342 10.495 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.360 10.877 4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.763 10.336 4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.059 9.273 4.534 1.00 0.00 H new ATOM 914 N GLY A 57 -1.664 9.675 -1.455 1.00 0.00 N ATOM 915 CA GLY A 57 -3.099 10.042 -1.602 1.00 0.00 C ATOM 916 C GLY A 57 -3.759 9.097 -2.601 1.00 0.00 C ATOM 917 O GLY A 57 -4.868 8.643 -2.402 1.00 0.00 O ATOM 0 H GLY A 57 -1.013 10.245 -1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.603 9.980 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.190 11.073 -1.944 1.00 0.00 H new ATOM 921 N LYS A 58 -3.055 8.828 -3.667 1.00 0.00 N ATOM 922 CA LYS A 58 -3.602 7.923 -4.695 1.00 0.00 C ATOM 923 C LYS A 58 -3.622 6.486 -4.146 1.00 0.00 C ATOM 924 O LYS A 58 -4.423 5.663 -4.552 1.00 0.00 O ATOM 925 CB LYS A 58 -2.677 8.081 -5.963 1.00 0.00 C ATOM 926 CG LYS A 58 -2.409 6.735 -6.691 1.00 0.00 C ATOM 927 CD LYS A 58 -1.206 6.006 -6.035 1.00 0.00 C ATOM 928 CE LYS A 58 0.105 6.510 -6.656 1.00 0.00 C ATOM 929 NZ LYS A 58 0.342 5.856 -7.974 1.00 0.00 N ATOM 0 H LYS A 58 -2.126 9.200 -3.863 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.630 8.163 -4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.142 8.778 -6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.726 8.519 -5.660 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.297 6.104 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.203 6.917 -7.746 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.203 6.184 -4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.298 4.930 -6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.062 7.592 -6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.937 6.300 -5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.279 6.129 -8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.302 4.823 -7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.389 6.159 -8.648 1.00 0.00 H new ATOM 943 N PHE A 59 -2.779 6.243 -3.184 1.00 0.00 N ATOM 944 CA PHE A 59 -2.715 4.884 -2.577 1.00 0.00 C ATOM 945 C PHE A 59 -3.811 4.781 -1.551 1.00 0.00 C ATOM 946 O PHE A 59 -4.322 3.715 -1.267 1.00 0.00 O ATOM 947 CB PHE A 59 -1.343 4.706 -1.879 1.00 0.00 C ATOM 948 CG PHE A 59 -0.293 4.272 -2.910 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.415 3.064 -3.566 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.798 5.078 -3.190 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.534 2.671 -4.483 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.742 4.683 -4.106 1.00 0.00 C ATOM 953 CZ PHE A 59 1.611 3.477 -4.754 1.00 0.00 C ATOM 0 H PHE A 59 -2.131 6.926 -2.791 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.835 4.116 -3.341 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.040 5.641 -1.408 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.420 3.960 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.259 2.423 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.907 6.026 -2.683 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.430 1.724 -4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.588 5.320 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.353 3.165 -5.474 1.00 0.00 H new ATOM 963 N GLU A 60 -4.150 5.915 -1.010 1.00 0.00 N ATOM 964 CA GLU A 60 -5.208 5.959 0.005 1.00 0.00 C ATOM 965 C GLU A 60 -6.516 5.724 -0.689 1.00 0.00 C ATOM 966 O GLU A 60 -7.472 5.264 -0.103 1.00 0.00 O ATOM 967 CB GLU A 60 -5.185 7.379 0.647 1.00 0.00 C ATOM 968 CG GLU A 60 -4.532 7.321 2.040 1.00 0.00 C ATOM 969 CD GLU A 60 -5.397 6.477 2.990 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.490 6.129 2.571 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.913 6.231 4.083 1.00 0.00 O ATOM 0 H GLU A 60 -3.729 6.816 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.066 5.205 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.633 8.067 0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.201 7.766 0.729 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.533 6.891 1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.416 8.329 2.439 1.00 0.00 H new ATOM 978 N ASP A 61 -6.528 6.044 -1.945 1.00 0.00 N ATOM 979 CA ASP A 61 -7.756 5.854 -2.723 1.00 0.00 C ATOM 980 C ASP A 61 -7.961 4.380 -2.979 1.00 0.00 C ATOM 981 O ASP A 61 -9.066 3.881 -2.919 1.00 0.00 O ATOM 982 CB ASP A 61 -7.595 6.588 -4.057 1.00 0.00 C ATOM 983 CG ASP A 61 -8.952 6.677 -4.755 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.318 5.680 -5.356 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.546 7.736 -4.649 1.00 0.00 O ATOM 0 H ASP A 61 -5.736 6.429 -2.461 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.616 6.245 -2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.194 7.588 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.882 6.061 -4.691 1.00 0.00 H new ATOM 990 N MET A 62 -6.888 3.697 -3.276 1.00 0.00 N ATOM 991 CA MET A 62 -7.014 2.259 -3.533 1.00 0.00 C ATOM 992 C MET A 62 -7.370 1.562 -2.244 1.00 0.00 C ATOM 993 O MET A 62 -8.267 0.756 -2.209 1.00 0.00 O ATOM 994 CB MET A 62 -5.673 1.714 -4.065 1.00 0.00 C ATOM 995 CG MET A 62 -5.461 2.172 -5.525 1.00 0.00 C ATOM 996 SD MET A 62 -4.236 1.274 -6.515 1.00 0.00 S ATOM 997 CE MET A 62 -2.785 1.666 -5.510 1.00 0.00 C ATOM 0 H MET A 62 -5.945 4.079 -3.348 1.00 0.00 H new ATOM 0 HA MET A 62 -7.793 2.080 -4.275 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.853 2.069 -3.441 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.666 0.625 -4.012 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.420 2.110 -6.039 1.00 0.00 H new ATOM 0 HG3 MET A 62 -5.175 3.224 -5.509 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.902 1.202 -5.949 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.648 2.747 -5.475 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.929 1.286 -4.499 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.656 1.874 -1.198 1.00 0.00 N ATOM 1008 CA ALA A 63 -6.967 1.225 0.085 1.00 0.00 C ATOM 1009 C ALA A 63 -8.400 1.574 0.484 1.00 0.00 C ATOM 1010 O ALA A 63 -9.054 0.815 1.167 1.00 0.00 O ATOM 1011 CB ALA A 63 -5.983 1.745 1.160 1.00 0.00 C ATOM 0 H ALA A 63 -5.884 2.541 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.870 0.143 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.204 1.270 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -4.961 1.506 0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.089 2.825 1.258 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.859 2.728 0.041 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.242 3.146 0.380 1.00 0.00 C ATOM 1019 C LYS A 64 -11.233 2.409 -0.506 1.00 0.00 C ATOM 1020 O LYS A 64 -12.343 2.118 -0.100 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.377 4.666 0.143 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.847 5.077 0.293 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.937 6.602 0.433 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.384 7.046 0.198 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.277 6.490 1.256 1.00 0.00 N ATOM 0 H LYS A 64 -8.332 3.385 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.450 2.910 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.761 5.213 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.016 4.923 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.419 4.746 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.284 4.594 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.607 6.908 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.275 7.085 -0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.442 8.134 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.719 6.710 -0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.211 6.944 1.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.381 5.464 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.863 6.674 2.192 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.819 2.114 -1.706 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.720 1.404 -2.615 1.00 0.00 C ATOM 1041 C ALA A 65 -11.868 -0.012 -2.151 1.00 0.00 C ATOM 1042 O ALA A 65 -12.957 -0.548 -2.089 1.00 0.00 O ATOM 1043 CB ALA A 65 -11.110 1.412 -4.024 1.00 0.00 C ATOM 0 H ALA A 65 -9.898 2.338 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.696 1.890 -2.629 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.773 0.885 -4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.983 2.441 -4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -10.140 0.915 -4.003 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.767 -0.589 -1.823 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.793 -1.968 -1.354 1.00 0.00 C ATOM 1051 C ASP A 66 -11.603 -2.039 -0.065 1.00 0.00 C ATOM 1052 O ASP A 66 -12.343 -2.968 0.145 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.319 -2.426 -1.104 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.139 -3.909 -1.487 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.119 -4.630 -1.377 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.028 -4.234 -1.867 1.00 0.00 O ATOM 0 H ASP A 66 -9.844 -0.156 -1.862 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.256 -2.623 -2.092 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.637 -1.809 -1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.061 -2.282 -0.055 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.446 -1.033 0.776 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.200 -1.020 2.055 1.00 0.00 C ATOM 1063 C LYS A 67 -13.677 -1.233 1.785 1.00 0.00 C ATOM 1064 O LYS A 67 -14.367 -1.867 2.557 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.013 0.349 2.732 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.592 0.296 4.146 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.456 1.680 4.795 1.00 0.00 C ATOM 1068 CE LYS A 67 -12.895 1.593 6.260 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.111 2.957 6.824 1.00 0.00 N ATOM 0 H LYS A 67 -10.831 -0.233 0.623 1.00 0.00 H new ATOM 0 HA LYS A 67 -11.829 -1.817 2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -10.955 0.608 2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.511 1.126 2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.640 -0.003 4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.066 -0.452 4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.424 2.025 4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.068 2.407 4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -13.814 1.012 6.336 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.137 1.068 6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -13.408 2.879 7.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.225 3.500 6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -13.850 3.445 6.279 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.141 -0.696 0.683 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.566 -0.863 0.351 1.00 0.00 C ATOM 1085 C ALA A 68 -15.855 -2.293 -0.077 1.00 0.00 C ATOM 1086 O ALA A 68 -16.949 -2.792 0.115 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.916 0.086 -0.807 1.00 0.00 C ATOM 0 H ALA A 68 -13.592 -0.157 0.013 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.165 -0.634 1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.969 -0.027 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.724 1.115 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.303 -0.157 -1.675 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.874 -2.932 -0.650 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.093 -4.334 -1.091 1.00 0.00 C ATOM 1095 C ARG A 69 -15.216 -5.264 0.119 1.00 0.00 C ATOM 1096 O ARG A 69 -15.706 -6.365 0.000 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.904 -4.798 -1.968 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.748 -3.856 -3.173 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.982 -3.960 -4.088 1.00 0.00 C ATOM 1100 NE ARG A 69 -16.007 -2.987 -3.619 1.00 0.00 N ATOM 1101 CZ ARG A 69 -17.035 -2.723 -4.377 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -17.136 -3.321 -5.534 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.929 -1.875 -3.952 1.00 0.00 N ATOM 0 H ARG A 69 -13.945 -2.551 -0.829 1.00 0.00 H new ATOM 0 HA ARG A 69 -16.017 -4.374 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.987 -4.805 -1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -14.070 -5.819 -2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.626 -2.829 -2.829 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.848 -4.113 -3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.705 -3.749 -5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.384 -4.973 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.906 -2.531 -2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -16.418 -3.982 -5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.933 -3.127 -6.140 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.818 -1.431 -3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.740 -1.656 -4.531 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.762 -4.798 1.268 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.846 -5.646 2.507 1.00 0.00 C ATOM 1119 C TYR A 70 -16.184 -5.461 3.190 1.00 0.00 C ATOM 1120 O TYR A 70 -16.867 -6.411 3.514 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.757 -5.186 3.494 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.862 -5.974 4.807 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.784 -5.621 5.767 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -13.007 -7.032 5.059 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.852 -6.309 6.959 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -13.073 -7.717 6.250 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.998 -7.363 7.210 1.00 0.00 C ATOM 1128 OH TYR A 70 -14.066 -8.048 8.404 1.00 0.00 O ATOM 0 H TYR A 70 -14.342 -3.878 1.399 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.718 -6.690 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.771 -5.331 3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.863 -4.119 3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.459 -4.798 5.584 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -12.281 -7.323 4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -15.580 -6.021 7.703 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -12.396 -8.538 6.435 1.00 0.00 H new ATOM 0 HH TYR A 70 -13.393 -8.760 8.411 1.00 0.00 H new