USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 80:sc= -0.12 USER MOD Set 1.2: A 53 CYS SG : rot -56:sc= -0.825 USER MOD Set 1.3: A 55 LYS NZ :NH3+ -108:sc= 0.217 (180deg=-0.0439) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -1.51 K(o=-2.9,f=-1.6) USER MOD Set 1.5: A 70 CYS SG : rot 132:sc= -0.649 USER MOD Set 2.1: A 18 CYS SG : rot 171:sc= 0.427 USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= -0.799 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -0.592 K(o=-2.2,f=-8.3!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -1.21 K(o=-2.2,f=-3.4!) USER MOD Set 3.1: A 19 SER OG : rot 180:sc= 0.342 USER MOD Set 3.2: A 20 HIS : no HE2:sc= -2.28 K(o=-1.9,f=-6.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0146) USER MOD Single : A 29 GLN : amide:sc= -0.0787 X(o=-0.079,f=-0.056) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -166:sc=-0.00629 (180deg=-0.137) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= -1.14 (180deg=-1.68) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.00887 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.564 K(o=-0.56,f=-0.013) USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 63 MET CE :methyl -164:sc=-0.00681 (180deg=-0.804) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.816 5.318 2.938 1.00 0.00 N ATOM 194 CA TYR A 16 -16.786 5.883 2.074 1.00 0.00 C ATOM 195 C TYR A 16 -17.169 5.741 0.604 1.00 0.00 C ATOM 196 O TYR A 16 -17.109 4.651 0.038 1.00 0.00 O ATOM 197 CB TYR A 16 -15.443 5.198 2.330 1.00 0.00 C ATOM 198 CG TYR A 16 -15.022 5.215 3.783 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.532 4.290 4.685 1.00 0.00 C ATOM 200 CD2 TYR A 16 -14.113 6.155 4.252 1.00 0.00 C ATOM 201 CE1 TYR A 16 -15.151 4.303 6.013 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.725 6.174 5.578 1.00 0.00 C ATOM 203 CZ TYR A 16 -14.247 5.246 6.454 1.00 0.00 C ATOM 204 OH TYR A 16 -13.863 5.261 7.776 1.00 0.00 O ATOM 0 HA TYR A 16 -16.696 6.944 2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.501 4.164 1.989 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.675 5.688 1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -16.238 3.548 4.343 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.703 6.883 3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.559 3.578 6.702 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.017 6.911 5.926 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.220 5.986 7.922 1.00 0.00 H new ATOM 214 N ALA A 17 -17.564 6.853 -0.008 1.00 0.00 N ATOM 215 CA ALA A 17 -17.955 6.855 -1.412 1.00 0.00 C ATOM 216 C ALA A 17 -16.995 7.694 -2.248 1.00 0.00 C ATOM 217 O ALA A 17 -16.832 8.891 -2.011 1.00 0.00 O ATOM 218 CB ALA A 17 -19.378 7.371 -1.562 1.00 0.00 C ATOM 0 H ALA A 17 -17.622 7.764 0.447 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.912 5.829 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.657 7.367 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.059 6.728 -1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.439 8.388 -1.174 1.00 0.00 H new ATOM 224 N CYS A 18 -16.359 7.058 -3.227 1.00 0.00 N ATOM 225 CA CYS A 18 -15.414 7.745 -4.098 1.00 0.00 C ATOM 226 C CYS A 18 -16.077 8.929 -4.795 1.00 0.00 C ATOM 227 O CYS A 18 -17.291 8.940 -5.003 1.00 0.00 O ATOM 228 CB CYS A 18 -14.851 6.775 -5.140 1.00 0.00 C ATOM 229 SG CYS A 18 -13.481 7.458 -6.127 1.00 0.00 S ATOM 0 H CYS A 18 -16.482 6.067 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.597 8.121 -3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.506 5.874 -4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.654 6.474 -5.812 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.947 6.512 -6.841 1.00 0.00 H new ATOM 234 N SER A 19 -15.273 9.924 -5.154 1.00 0.00 N ATOM 235 CA SER A 19 -15.781 11.114 -5.825 1.00 0.00 C ATOM 236 C SER A 19 -15.585 11.014 -7.335 1.00 0.00 C ATOM 237 O SER A 19 -16.456 11.403 -8.113 1.00 0.00 O ATOM 238 CB SER A 19 -15.081 12.365 -5.291 1.00 0.00 C ATOM 239 OG SER A 19 -13.809 12.534 -5.892 1.00 0.00 O ATOM 0 H SER A 19 -14.266 9.930 -4.991 1.00 0.00 H new ATOM 0 HA SER A 19 -16.849 11.187 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.698 13.242 -5.486 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.968 12.289 -4.210 1.00 0.00 H new ATOM 0 HG SER A 19 -13.383 13.341 -5.535 1.00 0.00 H new ATOM 245 N HIS A 20 -14.434 10.487 -7.741 1.00 0.00 N ATOM 246 CA HIS A 20 -14.122 10.334 -9.158 1.00 0.00 C ATOM 247 C HIS A 20 -15.088 9.360 -9.825 1.00 0.00 C ATOM 248 O HIS A 20 -15.438 9.519 -10.995 1.00 0.00 O ATOM 249 CB HIS A 20 -12.684 9.845 -9.335 1.00 0.00 C ATOM 250 CG HIS A 20 -11.654 10.868 -8.965 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.732 11.635 -7.822 1.00 0.00 N ATOM 252 CD2 HIS A 20 -10.517 11.246 -9.594 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.688 12.443 -7.765 1.00 0.00 C ATOM 254 NE2 HIS A 20 -9.935 12.226 -8.828 1.00 0.00 N ATOM 0 H HIS A 20 -13.703 10.159 -7.110 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.228 11.308 -9.635 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.534 8.954 -8.726 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.534 9.550 -10.374 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -12.479 11.586 -7.129 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.138 10.851 -10.525 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.485 13.159 -6.982 1.00 0.00 H new ATOM 262 N CYS A 21 -15.516 8.350 -9.073 1.00 0.00 N ATOM 263 CA CYS A 21 -16.441 7.350 -9.591 1.00 0.00 C ATOM 264 C CYS A 21 -17.572 7.089 -8.600 1.00 0.00 C ATOM 265 O CYS A 21 -17.609 7.675 -7.517 1.00 0.00 O ATOM 266 CB CYS A 21 -15.699 6.045 -9.889 1.00 0.00 C ATOM 267 SG CYS A 21 -15.140 5.152 -8.404 1.00 0.00 S ATOM 0 H CYS A 21 -15.236 8.203 -8.103 1.00 0.00 H new ATOM 0 HA CYS A 21 -16.873 7.735 -10.515 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.352 5.392 -10.468 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -14.834 6.266 -10.514 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.623 5.995 -7.560 1.00 0.00 H new ATOM 272 N ASP A 22 -18.491 6.207 -8.977 1.00 0.00 N ATOM 273 CA ASP A 22 -19.622 5.868 -8.122 1.00 0.00 C ATOM 274 C ASP A 22 -19.357 4.573 -7.359 1.00 0.00 C ATOM 275 O ASP A 22 -20.172 3.650 -7.380 1.00 0.00 O ATOM 276 CB ASP A 22 -20.897 5.732 -8.956 1.00 0.00 C ATOM 277 CG ASP A 22 -22.092 5.314 -8.122 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.364 5.979 -7.100 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.756 4.324 -8.492 1.00 0.00 O ATOM 0 H ASP A 22 -18.475 5.714 -9.870 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.754 6.674 -7.400 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.112 6.683 -9.443 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.735 4.999 -9.746 1.00 0.00 H new ATOM 284 N LYS A 23 -18.212 4.512 -6.688 1.00 0.00 N ATOM 285 CA LYS A 23 -17.839 3.331 -5.918 1.00 0.00 C ATOM 286 C LYS A 23 -17.857 3.629 -4.422 1.00 0.00 C ATOM 287 O LYS A 23 -17.502 4.727 -3.992 1.00 0.00 O ATOM 288 CB LYS A 23 -16.450 2.843 -6.335 1.00 0.00 C ATOM 289 CG LYS A 23 -16.426 2.167 -7.694 1.00 0.00 C ATOM 290 CD LYS A 23 -16.665 0.671 -7.577 1.00 0.00 C ATOM 291 CE LYS A 23 -16.398 -0.042 -8.894 1.00 0.00 C ATOM 292 NZ LYS A 23 -14.952 -0.345 -9.078 1.00 0.00 N ATOM 0 H LYS A 23 -17.526 5.266 -6.662 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.569 2.548 -6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.765 3.691 -6.348 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.079 2.145 -5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.189 2.609 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.464 2.346 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.020 0.258 -6.801 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.694 0.489 -7.266 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.970 -0.969 -8.927 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.747 0.578 -9.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.812 -0.831 -9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.408 0.541 -9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.624 -0.958 -8.304 1.00 0.00 H new ATOM 306 N THR A 24 -18.272 2.643 -3.632 1.00 0.00 N ATOM 307 CA THR A 24 -18.336 2.800 -2.184 1.00 0.00 C ATOM 308 C THR A 24 -17.550 1.701 -1.477 1.00 0.00 C ATOM 309 O THR A 24 -17.325 0.627 -2.036 1.00 0.00 O ATOM 310 CB THR A 24 -19.791 2.780 -1.681 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.411 1.536 -2.023 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.586 3.931 -2.279 1.00 0.00 C ATOM 0 H THR A 24 -18.569 1.728 -3.971 1.00 0.00 H new ATOM 0 HA THR A 24 -17.892 3.768 -1.951 1.00 0.00 H new ATOM 0 HB THR A 24 -19.779 2.893 -0.597 1.00 0.00 H new ATOM 0 HG1 THR A 24 -21.335 1.531 -1.698 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.611 3.896 -1.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 -20.128 4.878 -1.991 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.589 3.845 -3.366 1.00 0.00 H new ATOM 320 N PHE A 25 -17.136 1.975 -0.245 1.00 0.00 N ATOM 321 CA PHE A 25 -16.375 1.009 0.539 1.00 0.00 C ATOM 322 C PHE A 25 -16.691 1.145 2.025 1.00 0.00 C ATOM 323 O PHE A 25 -17.102 2.209 2.489 1.00 0.00 O ATOM 324 CB PHE A 25 -14.875 1.199 0.305 1.00 0.00 C ATOM 325 CG PHE A 25 -14.515 1.413 -1.137 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.732 2.639 -1.745 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.960 0.387 -1.885 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.402 2.839 -3.072 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.627 0.581 -3.213 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.849 1.808 -3.807 1.00 0.00 C ATOM 0 H PHE A 25 -17.315 2.858 0.233 1.00 0.00 H new ATOM 0 HA PHE A 25 -16.662 0.009 0.215 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.530 2.053 0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -14.344 0.323 0.678 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.164 3.448 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.786 -0.575 -1.426 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.576 3.800 -3.534 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -13.194 -0.226 -3.785 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.591 1.961 -4.844 1.00 0.00 H new ATOM 340 N ARG A 26 -16.498 0.059 2.767 1.00 0.00 N ATOM 341 CA ARG A 26 -16.764 0.055 4.200 1.00 0.00 C ATOM 342 C ARG A 26 -15.676 0.812 4.957 1.00 0.00 C ATOM 343 O ARG A 26 -15.968 1.606 5.851 1.00 0.00 O ATOM 344 CB ARG A 26 -16.856 -1.381 4.720 1.00 0.00 C ATOM 345 CG ARG A 26 -15.670 -2.247 4.329 1.00 0.00 C ATOM 346 CD ARG A 26 -15.726 -3.607 5.008 1.00 0.00 C ATOM 347 NE ARG A 26 -14.885 -4.591 4.332 1.00 0.00 N ATOM 348 CZ ARG A 26 -14.406 -5.679 4.925 1.00 0.00 C ATOM 349 NH1 ARG A 26 -14.685 -5.922 6.198 1.00 0.00 N ATOM 350 NH2 ARG A 26 -13.647 -6.528 4.243 1.00 0.00 N ATOM 0 H ARG A 26 -16.158 -0.829 2.399 1.00 0.00 H new ATOM 0 HA ARG A 26 -17.717 0.557 4.368 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -16.938 -1.360 5.807 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -17.770 -1.838 4.340 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -15.656 -2.379 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -14.743 -1.741 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -15.406 -3.508 6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -16.757 -3.962 5.025 1.00 0.00 H new ATOM 0 HE ARG A 26 -14.653 -4.434 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.269 -5.273 6.725 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.316 -6.758 6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.431 -6.345 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.280 -7.363 4.699 1.00 0.00 H new ATOM 364 N GLN A 27 -14.424 0.559 4.592 1.00 0.00 N ATOM 365 CA GLN A 27 -13.293 1.216 5.238 1.00 0.00 C ATOM 366 C GLN A 27 -12.569 2.138 4.262 1.00 0.00 C ATOM 367 O GLN A 27 -12.607 1.929 3.049 1.00 0.00 O ATOM 368 CB GLN A 27 -12.320 0.175 5.792 1.00 0.00 C ATOM 369 CG GLN A 27 -12.950 -0.771 6.802 1.00 0.00 C ATOM 370 CD GLN A 27 -12.936 -0.213 8.211 1.00 0.00 C ATOM 371 OE1 GLN A 27 -12.056 -0.536 9.010 1.00 0.00 O ATOM 372 NE2 GLN A 27 -13.914 0.629 8.525 1.00 0.00 N ATOM 0 H GLN A 27 -14.166 -0.095 3.853 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.677 1.818 6.061 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.915 -0.408 4.965 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.481 0.688 6.262 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.979 -0.978 6.508 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.416 -1.721 6.786 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.623 0.869 7.832 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.956 1.036 9.459 1.00 0.00 H new ATOM 381 N LYS A 28 -11.909 3.159 4.798 1.00 0.00 N ATOM 382 CA LYS A 28 -11.175 4.113 3.976 1.00 0.00 C ATOM 383 C LYS A 28 -10.065 3.417 3.195 1.00 0.00 C ATOM 384 O LYS A 28 -9.891 3.658 2.000 1.00 0.00 O ATOM 385 CB LYS A 28 -10.581 5.220 4.850 1.00 0.00 C ATOM 386 CG LYS A 28 -9.641 6.148 4.101 1.00 0.00 C ATOM 387 CD LYS A 28 -10.391 7.303 3.460 1.00 0.00 C ATOM 388 CE LYS A 28 -9.437 8.317 2.847 1.00 0.00 C ATOM 389 NZ LYS A 28 -8.768 7.783 1.629 1.00 0.00 N ATOM 0 H LYS A 28 -11.868 3.347 5.800 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.873 4.555 3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.393 5.808 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.043 4.765 5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.889 6.538 4.788 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.110 5.587 3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.061 6.920 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.013 7.794 4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.986 9.224 2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.683 8.597 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.219 8.540 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.131 7.005 1.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.486 7.430 0.965 1.00 0.00 H new ATOM 403 N GLN A 29 -9.320 2.553 3.876 1.00 0.00 N ATOM 404 CA GLN A 29 -8.228 1.822 3.244 1.00 0.00 C ATOM 405 C GLN A 29 -8.654 1.272 1.887 1.00 0.00 C ATOM 406 O GLN A 29 -7.879 1.282 0.930 1.00 0.00 O ATOM 407 CB GLN A 29 -7.763 0.678 4.147 1.00 0.00 C ATOM 408 CG GLN A 29 -6.609 -0.124 3.567 1.00 0.00 C ATOM 409 CD GLN A 29 -5.362 0.714 3.359 1.00 0.00 C ATOM 410 OE1 GLN A 29 -5.059 1.129 2.240 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.632 0.967 4.439 1.00 0.00 N ATOM 0 H GLN A 29 -9.452 2.342 4.865 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.401 2.515 3.091 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.462 1.087 5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.603 0.008 4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.377 -0.954 4.234 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.915 -0.556 2.614 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.921 0.603 5.347 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.782 1.526 4.361 1.00 0.00 H new ATOM 420 N LEU A 30 -9.891 0.794 1.810 1.00 0.00 N ATOM 421 CA LEU A 30 -10.421 0.240 0.569 1.00 0.00 C ATOM 422 C LEU A 30 -10.576 1.326 -0.490 1.00 0.00 C ATOM 423 O LEU A 30 -10.109 1.178 -1.621 1.00 0.00 O ATOM 424 CB LEU A 30 -11.770 -0.435 0.824 1.00 0.00 C ATOM 425 CG LEU A 30 -11.714 -1.869 1.353 1.00 0.00 C ATOM 426 CD1 LEU A 30 -10.743 -2.703 0.532 1.00 0.00 C ATOM 427 CD2 LEU A 30 -11.318 -1.879 2.823 1.00 0.00 C ATOM 0 H LEU A 30 -10.546 0.779 2.592 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.713 -0.503 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.329 0.172 1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.336 -0.435 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.707 -2.310 1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.716 -3.720 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.069 -2.722 -0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.747 -2.265 0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.283 -2.907 3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.336 -1.420 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.051 -1.317 3.401 1.00 0.00 H new ATOM 439 N LEU A 31 -11.232 2.420 -0.117 1.00 0.00 N ATOM 440 CA LEU A 31 -11.446 3.534 -1.035 1.00 0.00 C ATOM 441 C LEU A 31 -10.127 4.216 -1.381 1.00 0.00 C ATOM 442 O LEU A 31 -10.038 4.957 -2.360 1.00 0.00 O ATOM 443 CB LEU A 31 -12.412 4.548 -0.419 1.00 0.00 C ATOM 444 CG LEU A 31 -12.386 5.952 -1.025 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.841 5.916 -2.475 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.258 6.899 -0.213 1.00 0.00 C ATOM 0 H LEU A 31 -11.625 2.559 0.814 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.880 3.138 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.425 4.155 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.192 4.629 0.646 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.361 6.320 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.816 6.924 -2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.176 5.271 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.858 5.527 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.228 7.893 -0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.285 6.534 -0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.886 6.948 0.810 1.00 0.00 H new ATOM 458 N ASP A 32 -9.104 3.958 -0.573 1.00 0.00 N ATOM 459 CA ASP A 32 -7.787 4.545 -0.796 1.00 0.00 C ATOM 460 C ASP A 32 -7.000 3.738 -1.824 1.00 0.00 C ATOM 461 O ASP A 32 -6.415 4.299 -2.750 1.00 0.00 O ATOM 462 CB ASP A 32 -7.009 4.616 0.519 1.00 0.00 C ATOM 463 CG ASP A 32 -5.808 5.537 0.431 1.00 0.00 C ATOM 464 OD1 ASP A 32 -5.945 6.637 -0.144 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.730 5.158 0.936 1.00 0.00 O ATOM 0 H ASP A 32 -9.161 3.347 0.242 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.926 5.555 -1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.672 4.963 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.677 3.615 0.796 1.00 0.00 H new ATOM 470 N MET A 33 -6.990 2.420 -1.654 1.00 0.00 N ATOM 471 CA MET A 33 -6.275 1.537 -2.568 1.00 0.00 C ATOM 472 C MET A 33 -7.005 1.431 -3.903 1.00 0.00 C ATOM 473 O MET A 33 -6.402 1.108 -4.927 1.00 0.00 O ATOM 474 CB MET A 33 -6.116 0.148 -1.948 1.00 0.00 C ATOM 475 CG MET A 33 -7.438 -0.544 -1.660 1.00 0.00 C ATOM 476 SD MET A 33 -7.264 -2.330 -1.486 1.00 0.00 S ATOM 477 CE MET A 33 -8.445 -2.906 -2.703 1.00 0.00 C ATOM 0 H MET A 33 -7.469 1.940 -0.892 1.00 0.00 H new ATOM 0 HA MET A 33 -5.287 1.962 -2.747 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.528 -0.476 -2.621 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.552 0.236 -1.020 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.867 -0.134 -0.746 1.00 0.00 H new ATOM 0 HG3 MET A 33 -8.140 -0.328 -2.466 1.00 0.00 H new ATOM 0 HE1 MET A 33 -8.453 -3.996 -2.715 1.00 0.00 H new ATOM 0 HE2 MET A 33 -9.439 -2.538 -2.448 1.00 0.00 H new ATOM 0 HE3 MET A 33 -8.163 -2.535 -3.688 1.00 0.00 H new ATOM 487 N HIS A 34 -8.305 1.704 -3.885 1.00 0.00 N ATOM 488 CA HIS A 34 -9.117 1.639 -5.096 1.00 0.00 C ATOM 489 C HIS A 34 -8.729 2.747 -6.070 1.00 0.00 C ATOM 490 O HIS A 34 -8.630 2.520 -7.276 1.00 0.00 O ATOM 491 CB HIS A 34 -10.601 1.748 -4.746 1.00 0.00 C ATOM 492 CG HIS A 34 -11.426 2.379 -5.826 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.947 1.668 -6.887 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.821 3.661 -6.004 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.624 2.487 -7.672 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.564 3.702 -7.158 1.00 0.00 N ATOM 0 H HIS A 34 -8.819 1.972 -3.046 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.934 0.677 -5.576 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.991 0.752 -4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.708 2.330 -3.831 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.594 4.497 -5.358 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.139 2.210 -8.580 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.999 4.535 -7.554 1.00 0.00 H new ATOM 504 N PHE A 35 -8.511 3.946 -5.540 1.00 0.00 N ATOM 505 CA PHE A 35 -8.135 5.089 -6.363 1.00 0.00 C ATOM 506 C PHE A 35 -6.744 4.897 -6.959 1.00 0.00 C ATOM 507 O PHE A 35 -6.558 4.989 -8.173 1.00 0.00 O ATOM 508 CB PHE A 35 -8.174 6.375 -5.535 1.00 0.00 C ATOM 509 CG PHE A 35 -8.007 7.622 -6.355 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.793 7.915 -6.955 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.065 8.500 -6.527 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.637 9.062 -7.710 1.00 0.00 C ATOM 513 CE2 PHE A 35 -8.915 9.649 -7.282 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.700 9.930 -7.875 1.00 0.00 C ATOM 0 H PHE A 35 -8.588 4.151 -4.544 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.853 5.168 -7.180 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.123 6.425 -5.001 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.387 6.337 -4.782 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.959 7.240 -6.831 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.018 8.285 -6.066 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.685 9.280 -8.171 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.747 10.326 -7.408 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.581 10.826 -8.466 1.00 0.00 H new ATOM 524 N LYS A 36 -5.769 4.628 -6.097 1.00 0.00 N ATOM 525 CA LYS A 36 -4.394 4.422 -6.536 1.00 0.00 C ATOM 526 C LYS A 36 -4.277 3.156 -7.379 1.00 0.00 C ATOM 527 O LYS A 36 -3.221 2.871 -7.944 1.00 0.00 O ATOM 528 CB LYS A 36 -3.460 4.331 -5.328 1.00 0.00 C ATOM 529 CG LYS A 36 -3.058 5.684 -4.766 1.00 0.00 C ATOM 530 CD LYS A 36 -1.951 6.323 -5.589 1.00 0.00 C ATOM 531 CE LYS A 36 -0.608 5.660 -5.325 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.075 6.004 -3.978 1.00 0.00 N ATOM 0 H LYS A 36 -5.906 4.548 -5.089 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.102 5.275 -7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.949 3.752 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.561 3.785 -5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.926 6.344 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.725 5.566 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.194 6.247 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.887 7.385 -5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.714 4.578 -5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.106 5.970 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.929 5.738 -3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.171 7.027 -3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.610 5.488 -3.251 1.00 0.00 H new ATOM 546 N ARG A 37 -5.368 2.401 -7.461 1.00 0.00 N ATOM 547 CA ARG A 37 -5.386 1.166 -8.235 1.00 0.00 C ATOM 548 C ARG A 37 -5.979 1.403 -9.622 1.00 0.00 C ATOM 549 O ARG A 37 -5.311 1.199 -10.636 1.00 0.00 O ATOM 550 CB ARG A 37 -6.191 0.091 -7.502 1.00 0.00 C ATOM 551 CG ARG A 37 -6.535 -1.109 -8.369 1.00 0.00 C ATOM 552 CD ARG A 37 -6.731 -2.363 -7.531 1.00 0.00 C ATOM 553 NE ARG A 37 -7.677 -3.290 -8.146 1.00 0.00 N ATOM 554 CZ ARG A 37 -7.403 -4.008 -9.230 1.00 0.00 C ATOM 555 NH1 ARG A 37 -6.217 -3.906 -9.814 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.316 -4.830 -9.731 1.00 0.00 N ATOM 0 H ARG A 37 -6.251 2.623 -7.001 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.358 0.824 -8.351 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.624 -0.248 -6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.113 0.533 -7.126 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.444 -0.902 -8.935 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.739 -1.275 -9.095 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.771 -2.862 -7.395 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.089 -2.084 -6.540 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.598 -3.392 -7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.513 -3.275 -9.431 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.009 -4.458 -10.646 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.229 -4.911 -9.284 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.105 -5.381 -10.563 1.00 0.00 H new ATOM 570 N TYR A 38 -7.235 1.834 -9.657 1.00 0.00 N ATOM 571 CA TYR A 38 -7.918 2.095 -10.918 1.00 0.00 C ATOM 572 C TYR A 38 -7.504 3.447 -11.492 1.00 0.00 C ATOM 573 O TYR A 38 -6.869 3.520 -12.544 1.00 0.00 O ATOM 574 CB TYR A 38 -9.434 2.056 -10.719 1.00 0.00 C ATOM 575 CG TYR A 38 -9.989 0.657 -10.574 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.716 -0.107 -9.446 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.786 0.098 -11.566 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.220 -1.386 -9.310 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.296 -1.179 -11.437 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.010 -1.917 -10.308 1.00 0.00 C ATOM 581 OH TYR A 38 -11.515 -3.191 -10.177 1.00 0.00 O ATOM 0 H TYR A 38 -7.801 2.010 -8.827 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.631 1.317 -11.625 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.691 2.634 -9.831 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.916 2.543 -11.567 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.099 0.306 -8.662 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.010 0.672 -12.453 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.997 -1.967 -8.427 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.916 -1.597 -12.216 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.052 -3.413 -10.966 1.00 0.00 H new ATOM 591 N HIS A 39 -7.869 4.517 -10.791 1.00 0.00 N ATOM 592 CA HIS A 39 -7.536 5.867 -11.229 1.00 0.00 C ATOM 593 C HIS A 39 -6.026 6.036 -11.368 1.00 0.00 C ATOM 594 O HIS A 39 -5.551 7.028 -11.921 1.00 0.00 O ATOM 595 CB HIS A 39 -8.087 6.897 -10.241 1.00 0.00 C ATOM 596 CG HIS A 39 -9.579 6.873 -10.122 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.423 6.983 -11.207 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.379 6.748 -9.037 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.677 6.929 -10.794 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.678 6.786 -9.481 1.00 0.00 N ATOM 0 H HIS A 39 -8.395 4.474 -9.918 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.994 6.029 -12.205 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.649 6.717 -9.259 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.771 7.893 -10.553 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.056 6.639 -8.012 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.553 6.991 -11.423 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.508 6.715 -8.893 1.00 0.00 H new ATOM 608 N ASP A 40 -5.277 5.062 -10.862 1.00 0.00 N ATOM 609 CA ASP A 40 -3.821 5.102 -10.930 1.00 0.00 C ATOM 610 C ASP A 40 -3.249 3.708 -11.166 1.00 0.00 C ATOM 611 O ASP A 40 -3.382 2.808 -10.336 1.00 0.00 O ATOM 612 CB ASP A 40 -3.245 5.693 -9.642 1.00 0.00 C ATOM 613 CG ASP A 40 -1.937 6.422 -9.874 1.00 0.00 C ATOM 614 OD1 ASP A 40 -1.767 7.004 -10.966 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.083 6.412 -8.964 1.00 0.00 O ATOM 0 H ASP A 40 -5.655 4.235 -10.400 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.538 5.737 -11.770 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.969 6.382 -9.206 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.089 4.894 -8.917 1.00 0.00 H new ATOM 620 N PRO A 41 -2.598 3.523 -12.324 1.00 0.00 N ATOM 621 CA PRO A 41 -1.994 2.240 -12.695 1.00 0.00 C ATOM 622 C PRO A 41 -0.774 1.905 -11.843 1.00 0.00 C ATOM 623 O PRO A 41 -0.149 0.861 -12.021 1.00 0.00 O ATOM 624 CB PRO A 41 -1.584 2.451 -14.155 1.00 0.00 C ATOM 625 CG PRO A 41 -1.400 3.923 -14.288 1.00 0.00 C ATOM 626 CD PRO A 41 -2.402 4.551 -13.359 1.00 0.00 C ATOM 0 HA PRO A 41 -2.682 1.408 -12.546 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.665 1.914 -14.389 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.350 2.084 -14.838 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.384 4.215 -14.022 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.565 4.246 -15.316 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.028 5.483 -12.934 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.334 4.787 -13.873 1.00 0.00 H new ATOM 634 N ASN A 42 -0.442 2.798 -10.916 1.00 0.00 N ATOM 635 CA ASN A 42 0.703 2.597 -10.036 1.00 0.00 C ATOM 636 C ASN A 42 0.481 1.397 -9.121 1.00 0.00 C ATOM 637 O ASN A 42 1.198 0.399 -9.203 1.00 0.00 O ATOM 638 CB ASN A 42 0.955 3.852 -9.198 1.00 0.00 C ATOM 639 CG ASN A 42 1.863 4.843 -9.901 1.00 0.00 C ATOM 640 OD1 ASN A 42 2.983 5.099 -9.456 1.00 0.00 O ATOM 641 ND2 ASN A 42 1.384 5.406 -11.003 1.00 0.00 N ATOM 0 H ASN A 42 -0.950 3.668 -10.755 1.00 0.00 H new ATOM 0 HA ASN A 42 1.577 2.401 -10.657 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.003 4.332 -8.972 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.402 3.566 -8.246 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.949 6.081 -11.518 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.450 5.164 -11.335 1.00 0.00 H new ATOM 708 N ALA A 47 -1.395 -10.918 -7.260 1.00 0.00 N ATOM 709 CA ALA A 47 -2.332 -12.014 -7.473 1.00 0.00 C ATOM 710 C ALA A 47 -1.658 -13.182 -8.185 1.00 0.00 C ATOM 711 O ALA A 47 -1.369 -13.111 -9.380 1.00 0.00 O ATOM 712 CB ALA A 47 -3.536 -11.532 -8.269 1.00 0.00 C ATOM 0 HA ALA A 47 -2.671 -12.364 -6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.227 -12.361 -8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.039 -10.735 -7.721 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.205 -11.154 -9.236 1.00 0.00 H new ATOM 718 N PHE A 48 -1.408 -14.256 -7.443 1.00 0.00 N ATOM 719 CA PHE A 48 -0.766 -15.440 -8.003 1.00 0.00 C ATOM 720 C PHE A 48 -1.532 -16.704 -7.626 1.00 0.00 C ATOM 721 O PHE A 48 -1.635 -17.054 -6.450 1.00 0.00 O ATOM 722 CB PHE A 48 0.680 -15.541 -7.514 1.00 0.00 C ATOM 723 CG PHE A 48 1.530 -14.368 -7.909 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.447 -13.171 -7.216 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.413 -14.461 -8.973 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.228 -12.089 -7.578 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.197 -13.383 -9.339 1.00 0.00 C ATOM 728 CZ PHE A 48 3.104 -12.196 -8.640 1.00 0.00 C ATOM 0 H PHE A 48 -1.640 -14.331 -6.453 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.769 -15.345 -9.089 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.682 -15.632 -6.428 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.126 -16.453 -7.911 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.765 -13.082 -6.384 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.490 -15.387 -9.523 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.153 -11.161 -7.031 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.881 -13.469 -10.170 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.716 -11.352 -8.923 1.00 0.00 H new ATOM 738 N VAL A 49 -2.069 -17.386 -8.633 1.00 0.00 N ATOM 739 CA VAL A 49 -2.825 -18.612 -8.408 1.00 0.00 C ATOM 740 C VAL A 49 -2.027 -19.837 -8.839 1.00 0.00 C ATOM 741 O VAL A 49 -1.305 -19.803 -9.836 1.00 0.00 O ATOM 742 CB VAL A 49 -4.165 -18.593 -9.169 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.703 -20.005 -9.339 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.174 -17.711 -8.449 1.00 0.00 C ATOM 0 H VAL A 49 -1.994 -17.110 -9.612 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.023 -18.669 -7.338 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.994 -18.174 -10.161 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.650 -19.971 -9.878 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.986 -20.602 -9.902 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.860 -20.455 -8.359 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.114 -17.709 -9.000 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.343 -18.097 -7.444 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.788 -16.693 -8.386 1.00 0.00 H new ATOM 754 N CYS A 50 -2.161 -20.921 -8.081 1.00 0.00 N ATOM 755 CA CYS A 50 -1.453 -22.158 -8.382 1.00 0.00 C ATOM 756 C CYS A 50 -2.027 -22.824 -9.630 1.00 0.00 C ATOM 757 O CYS A 50 -3.231 -23.066 -9.719 1.00 0.00 O ATOM 758 CB CYS A 50 -1.535 -23.120 -7.195 1.00 0.00 C ATOM 759 SG CYS A 50 -0.194 -24.352 -7.142 1.00 0.00 S ATOM 0 H CYS A 50 -2.755 -20.966 -7.253 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.408 -21.912 -8.570 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.520 -22.542 -6.271 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.492 -23.641 -7.229 1.00 0.00 H new ATOM 0 HG CYS A 50 0.878 -23.806 -6.649 1.00 0.00 H new ATOM 764 N SER A 51 -1.157 -23.117 -10.591 1.00 0.00 N ATOM 765 CA SER A 51 -1.577 -23.751 -11.835 1.00 0.00 C ATOM 766 C SER A 51 -1.668 -25.265 -11.670 1.00 0.00 C ATOM 767 O SER A 51 -1.991 -25.986 -12.614 1.00 0.00 O ATOM 768 CB SER A 51 -0.602 -23.407 -12.962 1.00 0.00 C ATOM 769 OG SER A 51 -0.342 -22.014 -13.006 1.00 0.00 O ATOM 0 H SER A 51 -0.157 -22.925 -10.532 1.00 0.00 H new ATOM 0 HA SER A 51 -2.566 -23.371 -12.091 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.332 -23.950 -12.817 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.015 -23.733 -13.916 1.00 0.00 H new ATOM 0 HG SER A 51 0.285 -21.821 -13.734 1.00 0.00 H new ATOM 775 N LYS A 52 -1.379 -25.740 -10.463 1.00 0.00 N ATOM 776 CA LYS A 52 -1.428 -27.167 -10.171 1.00 0.00 C ATOM 777 C LYS A 52 -2.770 -27.551 -9.553 1.00 0.00 C ATOM 778 O LYS A 52 -3.440 -28.471 -10.022 1.00 0.00 O ATOM 779 CB LYS A 52 -0.290 -27.554 -9.224 1.00 0.00 C ATOM 780 CG LYS A 52 1.090 -27.407 -9.840 1.00 0.00 C ATOM 781 CD LYS A 52 2.112 -28.285 -9.137 1.00 0.00 C ATOM 782 CE LYS A 52 2.190 -29.665 -9.770 1.00 0.00 C ATOM 783 NZ LYS A 52 0.912 -30.416 -9.624 1.00 0.00 N ATOM 0 H LYS A 52 -1.108 -25.157 -9.671 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.312 -27.708 -11.110 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.347 -26.935 -8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.429 -28.587 -8.906 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.048 -27.671 -10.897 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.405 -26.365 -9.784 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.092 -27.809 -9.178 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.848 -28.381 -8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.434 -29.566 -10.828 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.999 -30.231 -9.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.075 -31.422 -9.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.560 -30.316 -8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.208 -30.035 -10.287 1.00 0.00 H new ATOM 797 N CYS A 53 -3.156 -26.838 -8.500 1.00 0.00 N ATOM 798 CA CYS A 53 -4.418 -27.102 -7.819 1.00 0.00 C ATOM 799 C CYS A 53 -5.425 -25.988 -8.089 1.00 0.00 C ATOM 800 O CYS A 53 -6.603 -26.248 -8.332 1.00 0.00 O ATOM 801 CB CYS A 53 -4.188 -27.244 -6.313 1.00 0.00 C ATOM 802 SG CYS A 53 -3.456 -25.770 -5.531 1.00 0.00 S ATOM 0 H CYS A 53 -2.613 -26.073 -8.100 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.824 -28.036 -8.207 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.140 -27.464 -5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.535 -28.099 -6.135 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.338 -25.474 -6.125 1.00 0.00 H new ATOM 807 N GLY A 54 -4.952 -24.746 -8.045 1.00 0.00 N ATOM 808 CA GLY A 54 -5.824 -23.612 -8.286 1.00 0.00 C ATOM 809 C GLY A 54 -6.058 -22.784 -7.038 1.00 0.00 C ATOM 810 O GLY A 54 -7.137 -22.222 -6.849 1.00 0.00 O ATOM 0 H GLY A 54 -3.981 -24.505 -7.847 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.388 -22.981 -9.060 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.781 -23.968 -8.666 1.00 0.00 H new ATOM 814 N LYS A 55 -5.045 -22.710 -6.181 1.00 0.00 N ATOM 815 CA LYS A 55 -5.144 -21.946 -4.943 1.00 0.00 C ATOM 816 C LYS A 55 -4.670 -20.511 -5.150 1.00 0.00 C ATOM 817 O LYS A 55 -3.839 -20.239 -6.017 1.00 0.00 O ATOM 818 CB LYS A 55 -4.319 -22.613 -3.840 1.00 0.00 C ATOM 819 CG LYS A 55 -5.090 -23.656 -3.050 1.00 0.00 C ATOM 820 CD LYS A 55 -4.157 -24.570 -2.273 1.00 0.00 C ATOM 821 CE LYS A 55 -4.913 -25.722 -1.629 1.00 0.00 C ATOM 822 NZ LYS A 55 -5.337 -26.737 -2.633 1.00 0.00 N ATOM 0 H LYS A 55 -4.146 -23.170 -6.321 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.191 -21.924 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.443 -23.083 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.956 -21.846 -3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.772 -23.160 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.700 -24.251 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.392 -24.964 -2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.642 -23.996 -1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.281 -26.196 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.790 -25.336 -1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.366 -26.680 -2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.856 -26.553 -3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.085 -27.687 -2.294 1.00 0.00 H new ATOM 836 N THR A 56 -5.202 -19.595 -4.347 1.00 0.00 N ATOM 837 CA THR A 56 -4.833 -18.188 -4.441 1.00 0.00 C ATOM 838 C THR A 56 -3.790 -17.821 -3.392 1.00 0.00 C ATOM 839 O THR A 56 -3.898 -18.217 -2.231 1.00 0.00 O ATOM 840 CB THR A 56 -6.060 -17.273 -4.272 1.00 0.00 C ATOM 841 OG1 THR A 56 -6.861 -17.725 -3.174 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.897 -17.249 -5.541 1.00 0.00 C ATOM 0 H THR A 56 -5.890 -19.803 -3.624 1.00 0.00 H new ATOM 0 HA THR A 56 -4.412 -18.038 -5.435 1.00 0.00 H new ATOM 0 HB THR A 56 -5.706 -16.262 -4.071 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.638 -17.137 -3.072 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.758 -16.596 -5.397 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.293 -16.876 -6.368 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.241 -18.258 -5.769 1.00 0.00 H new ATOM 850 N PHE A 57 -2.782 -17.062 -3.806 1.00 0.00 N ATOM 851 CA PHE A 57 -1.719 -16.642 -2.901 1.00 0.00 C ATOM 852 C PHE A 57 -1.529 -15.128 -2.950 1.00 0.00 C ATOM 853 O PHE A 57 -1.810 -14.488 -3.963 1.00 0.00 O ATOM 854 CB PHE A 57 -0.407 -17.343 -3.259 1.00 0.00 C ATOM 855 CG PHE A 57 -0.414 -18.815 -2.962 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.084 -19.700 -3.791 1.00 0.00 C ATOM 857 CD2 PHE A 57 0.250 -19.314 -1.852 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.092 -21.056 -3.520 1.00 0.00 C ATOM 859 CE2 PHE A 57 0.246 -20.668 -1.577 1.00 0.00 C ATOM 860 CZ PHE A 57 -0.427 -21.540 -2.411 1.00 0.00 C ATOM 0 H PHE A 57 -2.679 -16.725 -4.763 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.008 -16.922 -1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.203 -17.195 -4.320 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.409 -16.873 -2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.606 -19.326 -4.659 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.776 -18.637 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.618 -21.735 -4.175 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.769 -21.045 -0.710 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.433 -22.598 -2.196 1.00 0.00 H new ATOM 870 N THR A 58 -1.051 -14.562 -1.846 1.00 0.00 N ATOM 871 CA THR A 58 -0.826 -13.124 -1.761 1.00 0.00 C ATOM 872 C THR A 58 0.569 -12.757 -2.256 1.00 0.00 C ATOM 873 O THR A 58 0.814 -11.621 -2.662 1.00 0.00 O ATOM 874 CB THR A 58 -0.997 -12.613 -0.318 1.00 0.00 C ATOM 875 OG1 THR A 58 -0.674 -11.220 -0.251 1.00 0.00 O ATOM 876 CG2 THR A 58 -0.110 -13.392 0.641 1.00 0.00 C ATOM 0 H THR A 58 -0.812 -15.077 -0.999 1.00 0.00 H new ATOM 0 HA THR A 58 -1.572 -12.648 -2.397 1.00 0.00 H new ATOM 0 HB THR A 58 -2.037 -12.759 -0.025 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.787 -10.902 0.669 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.248 -13.013 1.654 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.379 -14.448 0.609 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.933 -13.274 0.349 1.00 0.00 H new ATOM 884 N ARG A 59 1.478 -13.725 -2.220 1.00 0.00 N ATOM 885 CA ARG A 59 2.849 -13.502 -2.665 1.00 0.00 C ATOM 886 C ARG A 59 3.237 -14.501 -3.751 1.00 0.00 C ATOM 887 O ARG A 59 2.744 -15.628 -3.777 1.00 0.00 O ATOM 888 CB ARG A 59 3.815 -13.614 -1.485 1.00 0.00 C ATOM 889 CG ARG A 59 5.248 -13.246 -1.834 1.00 0.00 C ATOM 890 CD ARG A 59 6.204 -13.595 -0.704 1.00 0.00 C ATOM 891 NE ARG A 59 6.050 -12.698 0.439 1.00 0.00 N ATOM 892 CZ ARG A 59 7.002 -12.489 1.342 1.00 0.00 C ATOM 893 NH1 ARG A 59 8.169 -13.109 1.236 1.00 0.00 N ATOM 894 NH2 ARG A 59 6.787 -11.658 2.354 1.00 0.00 N ATOM 0 H ARG A 59 1.291 -14.671 -1.888 1.00 0.00 H new ATOM 0 HA ARG A 59 2.911 -12.497 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.468 -12.966 -0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.793 -14.635 -1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.549 -13.770 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.309 -12.179 -2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.029 -14.622 -0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.230 -13.545 -1.069 1.00 0.00 H new ATOM 0 HE ARG A 59 5.164 -12.206 0.550 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.338 -13.749 0.460 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.898 -12.946 1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.890 -11.179 2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.518 -11.498 3.047 1.00 0.00 H new ATOM 908 N ARG A 60 4.124 -14.078 -4.647 1.00 0.00 N ATOM 909 CA ARG A 60 4.577 -14.935 -5.736 1.00 0.00 C ATOM 910 C ARG A 60 5.537 -16.005 -5.223 1.00 0.00 C ATOM 911 O ARG A 60 5.296 -17.200 -5.388 1.00 0.00 O ATOM 912 CB ARG A 60 5.260 -14.100 -6.820 1.00 0.00 C ATOM 913 CG ARG A 60 5.767 -14.922 -7.994 1.00 0.00 C ATOM 914 CD ARG A 60 7.157 -15.476 -7.726 1.00 0.00 C ATOM 915 NE ARG A 60 7.921 -15.656 -8.958 1.00 0.00 N ATOM 916 CZ ARG A 60 7.674 -16.616 -9.842 1.00 0.00 C ATOM 917 NH1 ARG A 60 6.689 -17.478 -9.633 1.00 0.00 N ATOM 918 NH2 ARG A 60 8.414 -16.715 -10.940 1.00 0.00 N ATOM 0 H ARG A 60 4.542 -13.148 -4.640 1.00 0.00 H new ATOM 0 HA ARG A 60 3.704 -15.429 -6.163 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.557 -13.352 -7.188 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.097 -13.560 -6.377 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.078 -15.744 -8.189 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.787 -14.303 -8.891 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.695 -14.800 -7.061 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.073 -16.432 -7.209 1.00 0.00 H new ATOM 0 HE ARG A 60 8.686 -15.009 -9.150 1.00 0.00 H new ATOM 0 HH11 ARG A 60 6.118 -17.405 -8.791 1.00 0.00 H new ATOM 0 HH12 ARG A 60 6.502 -18.214 -10.314 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.173 -16.054 -11.105 1.00 0.00 H new ATOM 0 HH22 ARG A 60 8.224 -17.453 -11.618 1.00 0.00 H new ATOM 932 N ASN A 61 6.626 -15.565 -4.601 1.00 0.00 N ATOM 933 CA ASN A 61 7.624 -16.485 -4.065 1.00 0.00 C ATOM 934 C ASN A 61 6.958 -17.619 -3.292 1.00 0.00 C ATOM 935 O ASN A 61 7.273 -18.793 -3.494 1.00 0.00 O ATOM 936 CB ASN A 61 8.600 -15.737 -3.155 1.00 0.00 C ATOM 937 CG ASN A 61 9.374 -14.664 -3.895 1.00 0.00 C ATOM 938 OD1 ASN A 61 10.480 -14.904 -4.381 1.00 0.00 O ATOM 939 ND2 ASN A 61 8.796 -13.472 -3.984 1.00 0.00 N ATOM 0 H ASN A 61 6.840 -14.578 -4.456 1.00 0.00 H new ATOM 0 HA ASN A 61 8.174 -16.914 -4.903 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.049 -15.281 -2.332 1.00 0.00 H new ATOM 0 HB3 ASN A 61 9.300 -16.448 -2.715 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.270 -12.711 -4.470 1.00 0.00 H new ATOM 0 HD22 ASN A 61 7.878 -13.318 -3.566 1.00 0.00 H new ATOM 946 N THR A 62 6.034 -17.262 -2.405 1.00 0.00 N ATOM 947 CA THR A 62 5.324 -18.248 -1.601 1.00 0.00 C ATOM 948 C THR A 62 4.626 -19.277 -2.484 1.00 0.00 C ATOM 949 O THR A 62 4.849 -20.479 -2.346 1.00 0.00 O ATOM 950 CB THR A 62 4.280 -17.581 -0.686 1.00 0.00 C ATOM 951 OG1 THR A 62 4.914 -16.613 0.156 1.00 0.00 O ATOM 952 CG2 THR A 62 3.569 -18.618 0.170 1.00 0.00 C ATOM 0 H THR A 62 5.760 -16.296 -2.226 1.00 0.00 H new ATOM 0 HA THR A 62 6.070 -18.749 -0.983 1.00 0.00 H new ATOM 0 HB THR A 62 3.541 -17.085 -1.316 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.243 -16.192 0.733 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.837 -18.123 0.808 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.062 -19.336 -0.475 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.298 -19.139 0.791 1.00 0.00 H new ATOM 960 N MET A 63 3.781 -18.796 -3.390 1.00 0.00 N ATOM 961 CA MET A 63 3.052 -19.676 -4.296 1.00 0.00 C ATOM 962 C MET A 63 4.012 -20.566 -5.079 1.00 0.00 C ATOM 963 O MET A 63 3.877 -21.790 -5.081 1.00 0.00 O ATOM 964 CB MET A 63 2.199 -18.853 -5.263 1.00 0.00 C ATOM 965 CG MET A 63 1.138 -19.669 -5.984 1.00 0.00 C ATOM 966 SD MET A 63 1.770 -20.475 -7.468 1.00 0.00 S ATOM 967 CE MET A 63 1.593 -19.158 -8.669 1.00 0.00 C ATOM 0 H MET A 63 3.584 -17.803 -3.516 1.00 0.00 H new ATOM 0 HA MET A 63 2.400 -20.313 -3.698 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.714 -18.048 -4.711 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.850 -18.386 -6.002 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.743 -20.425 -5.305 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.307 -19.018 -6.255 1.00 0.00 H new ATOM 0 HE1 MET A 63 1.667 -19.571 -9.675 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.622 -18.680 -8.544 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.382 -18.421 -8.520 1.00 0.00 H new ATOM 977 N ALA A 64 4.981 -19.945 -5.743 1.00 0.00 N ATOM 978 CA ALA A 64 5.964 -20.682 -6.528 1.00 0.00 C ATOM 979 C ALA A 64 6.445 -21.921 -5.781 1.00 0.00 C ATOM 980 O ALA A 64 6.369 -23.036 -6.297 1.00 0.00 O ATOM 981 CB ALA A 64 7.141 -19.783 -6.876 1.00 0.00 C ATOM 0 H ALA A 64 5.107 -18.933 -5.753 1.00 0.00 H new ATOM 0 HA ALA A 64 5.485 -21.009 -7.451 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.868 -20.346 -7.462 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.788 -18.930 -7.456 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.611 -19.428 -5.959 1.00 0.00 H new ATOM 987 N ARG A 65 6.939 -21.719 -4.564 1.00 0.00 N ATOM 988 CA ARG A 65 7.434 -22.820 -3.747 1.00 0.00 C ATOM 989 C ARG A 65 6.341 -23.860 -3.516 1.00 0.00 C ATOM 990 O ARG A 65 6.553 -25.055 -3.720 1.00 0.00 O ATOM 991 CB ARG A 65 7.947 -22.297 -2.405 1.00 0.00 C ATOM 992 CG ARG A 65 9.111 -21.328 -2.533 1.00 0.00 C ATOM 993 CD ARG A 65 9.718 -21.002 -1.178 1.00 0.00 C ATOM 994 NE ARG A 65 10.751 -19.975 -1.273 1.00 0.00 N ATOM 995 CZ ARG A 65 11.657 -19.753 -0.326 1.00 0.00 C ATOM 996 NH1 ARG A 65 11.656 -20.484 0.780 1.00 0.00 N ATOM 997 NH2 ARG A 65 12.565 -18.799 -0.486 1.00 0.00 N ATOM 0 H ARG A 65 7.007 -20.802 -4.122 1.00 0.00 H new ATOM 0 HA ARG A 65 8.256 -23.295 -4.282 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.129 -21.802 -1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.255 -23.142 -1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.875 -21.759 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.770 -20.409 -3.010 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.933 -20.665 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.145 -21.907 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 65 10.779 -19.396 -2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.959 -21.218 0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.352 -20.312 1.506 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.568 -18.235 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.260 -18.629 0.241 1.00 0.00 H new ATOM 1011 N HIS A 66 5.171 -23.395 -3.088 1.00 0.00 N ATOM 1012 CA HIS A 66 4.044 -24.284 -2.829 1.00 0.00 C ATOM 1013 C HIS A 66 3.838 -25.253 -3.990 1.00 0.00 C ATOM 1014 O HIS A 66 3.682 -26.456 -3.786 1.00 0.00 O ATOM 1015 CB HIS A 66 2.770 -23.473 -2.595 1.00 0.00 C ATOM 1016 CG HIS A 66 1.512 -24.252 -2.826 1.00 0.00 C ATOM 1017 ND1 HIS A 66 1.087 -25.261 -1.988 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.584 -24.164 -3.808 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.047 -25.761 -2.445 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.374 -25.113 -3.548 1.00 0.00 N ATOM 0 H HIS A 66 4.979 -22.409 -2.913 1.00 0.00 H new ATOM 0 HA HIS A 66 4.268 -24.861 -1.932 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.772 -23.097 -1.572 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.776 -22.605 -3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.595 -23.476 -4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.611 -26.564 -1.993 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.204 -25.289 -4.115 1.00 0.00 H new ATOM 1028 N ALA A 67 3.839 -24.719 -5.207 1.00 0.00 N ATOM 1029 CA ALA A 67 3.653 -25.536 -6.400 1.00 0.00 C ATOM 1030 C ALA A 67 4.612 -26.722 -6.407 1.00 0.00 C ATOM 1031 O ALA A 67 4.240 -27.830 -6.794 1.00 0.00 O ATOM 1032 CB ALA A 67 3.844 -24.693 -7.652 1.00 0.00 C ATOM 0 H ALA A 67 3.967 -23.724 -5.393 1.00 0.00 H new ATOM 0 HA ALA A 67 2.635 -25.925 -6.389 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.702 -25.316 -8.535 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.116 -23.882 -7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.851 -24.276 -7.660 1.00 0.00 H new ATOM 1038 N ASP A 68 5.846 -26.482 -5.979 1.00 0.00 N ATOM 1039 CA ASP A 68 6.858 -27.531 -5.936 1.00 0.00 C ATOM 1040 C ASP A 68 6.357 -28.737 -5.148 1.00 0.00 C ATOM 1041 O ASP A 68 6.331 -29.856 -5.659 1.00 0.00 O ATOM 1042 CB ASP A 68 8.149 -26.998 -5.311 1.00 0.00 C ATOM 1043 CG ASP A 68 9.296 -27.983 -5.424 1.00 0.00 C ATOM 1044 OD1 ASP A 68 9.026 -29.199 -5.520 1.00 0.00 O ATOM 1045 OD2 ASP A 68 10.463 -27.539 -5.415 1.00 0.00 O ATOM 0 H ASP A 68 6.170 -25.570 -5.657 1.00 0.00 H new ATOM 0 HA ASP A 68 7.062 -27.847 -6.959 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.427 -26.064 -5.799 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.973 -26.769 -4.260 1.00 0.00 H new ATOM 1050 N ASN A 69 5.962 -28.501 -3.901 1.00 0.00 N ATOM 1051 CA ASN A 69 5.464 -29.569 -3.043 1.00 0.00 C ATOM 1052 C ASN A 69 3.987 -29.841 -3.313 1.00 0.00 C ATOM 1053 O ASN A 69 3.372 -30.689 -2.667 1.00 0.00 O ATOM 1054 CB ASN A 69 5.665 -29.204 -1.570 1.00 0.00 C ATOM 1055 CG ASN A 69 7.129 -29.037 -1.211 1.00 0.00 C ATOM 1056 OD1 ASN A 69 7.905 -29.991 -1.263 1.00 0.00 O ATOM 1057 ND2 ASN A 69 7.512 -27.820 -0.843 1.00 0.00 N ATOM 0 H ASN A 69 5.977 -27.580 -3.463 1.00 0.00 H new ATOM 0 HA ASN A 69 6.029 -30.474 -3.267 1.00 0.00 H new ATOM 0 HB2 ASN A 69 5.132 -28.278 -1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 69 5.226 -29.980 -0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 69 8.484 -27.646 -0.589 1.00 0.00 H new ATOM 0 HD22 ASN A 69 6.834 -27.059 -0.814 1.00 0.00 H new ATOM 1064 N CYS A 70 3.424 -29.115 -4.274 1.00 0.00 N ATOM 1065 CA CYS A 70 2.020 -29.277 -4.632 1.00 0.00 C ATOM 1066 C CYS A 70 1.826 -30.487 -5.541 1.00 0.00 C ATOM 1067 O CYS A 70 2.691 -30.809 -6.356 1.00 0.00 O ATOM 1068 CB CYS A 70 1.501 -28.016 -5.325 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.240 -28.121 -5.853 1.00 0.00 S ATOM 0 H CYS A 70 3.919 -28.409 -4.819 1.00 0.00 H new ATOM 0 HA CYS A 70 1.453 -29.440 -3.715 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.614 -27.169 -4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.122 -27.812 -6.197 1.00 0.00 H new ATOM 0 HG CYS A 70 -0.873 -27.050 -5.477 1.00 0.00 H new ATOM 1074 N ALA A 71 0.685 -31.152 -5.397 1.00 0.00 N ATOM 1075 CA ALA A 71 0.376 -32.324 -6.206 1.00 0.00 C ATOM 1076 C ALA A 71 -0.762 -32.035 -7.179 1.00 0.00 C ATOM 1077 O ALA A 71 -0.729 -32.461 -8.332 1.00 0.00 O ATOM 1078 CB ALA A 71 0.023 -33.504 -5.313 1.00 0.00 C ATOM 0 H ALA A 71 -0.041 -30.899 -4.727 1.00 0.00 H new ATOM 0 HA ALA A 71 1.262 -32.576 -6.789 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.206 -34.372 -5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.867 -33.733 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.846 -33.253 -4.705 1.00 0.00 H new ATOM 1084 N GLY A 72 -1.770 -31.309 -6.704 1.00 0.00 N ATOM 1085 CA GLY A 72 -2.905 -30.977 -7.545 1.00 0.00 C ATOM 1086 C GLY A 72 -4.221 -31.042 -6.795 1.00 0.00 C ATOM 1087 O GLY A 72 -4.257 -31.168 -5.571 1.00 0.00 O ATOM 0 H GLY A 72 -1.821 -30.945 -5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -2.771 -29.975 -7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -2.939 -31.662 -8.392 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.334 -30.954 -7.538 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.679 -31.000 -6.957 1.00 0.00 C ATOM 1093 C PRO A 73 -7.031 -32.383 -6.418 1.00 0.00 C ATOM 1094 O PRO A 73 -6.825 -33.392 -7.092 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.587 -30.638 -8.134 1.00 0.00 C ATOM 1096 CG PRO A 73 -6.812 -31.030 -9.345 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.366 -30.802 -9.002 1.00 0.00 C ATOM 0 HA PRO A 73 -6.777 -30.329 -6.104 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.536 -31.172 -8.081 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.821 -29.573 -8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -6.992 -32.074 -9.603 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.107 -30.433 -10.208 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.717 -31.526 -9.495 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.031 -29.812 -9.310 1.00 0.00 H new