USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 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 60:sc= 0.0537 USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= -0.512 USER MOD Set 1.3: A 55 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0422) USER MOD Set 1.4: A 66 HIS : no HE2:sc= -3.02! K(o=-4.9!,f=-3.9) USER MOD Set 1.5: A 70 CYS SG : rot 119:sc= -1.38 USER MOD Set 2.1: A 18 CYS SG : rot 180:sc= 0.132 USER MOD Set 2.2: A 21 CYS SG : rot -46:sc= -0.518 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.24 K(o=-6.2,f=-9.5!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -4.54 K(o=-6.2,f=-3.9) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-1.5) 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=-0.0266) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.589 K(o=-0.59,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot -140:sc= -0.217 USER MOD Single : A 63 MET CE :methyl -177:sc= 0 (180deg=-0.0135) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.274 4.280 3.321 1.00 0.00 N ATOM 194 CA TYR A 16 -16.230 4.901 2.514 1.00 0.00 C ATOM 195 C TYR A 16 -16.655 4.994 1.052 1.00 0.00 C ATOM 196 O TYR A 16 -16.636 4.002 0.324 1.00 0.00 O ATOM 197 CB TYR A 16 -14.928 4.108 2.630 1.00 0.00 C ATOM 198 CG TYR A 16 -14.461 3.914 4.055 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.009 2.922 4.857 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.470 4.723 4.598 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.586 2.742 6.160 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.040 4.549 5.899 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.601 3.558 6.676 1.00 0.00 C ATOM 204 OH TYR A 16 -13.176 3.381 7.973 1.00 0.00 O ATOM 0 HA TYR A 16 -16.067 5.911 2.890 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.065 3.131 2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.148 4.622 2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.779 2.280 4.456 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.029 5.501 3.993 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.024 1.967 6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.268 5.186 6.305 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.477 4.036 8.181 1.00 0.00 H new ATOM 214 N ALA A 17 -17.036 6.195 0.628 1.00 0.00 N ATOM 215 CA ALA A 17 -17.462 6.420 -0.747 1.00 0.00 C ATOM 216 C ALA A 17 -16.491 7.339 -1.480 1.00 0.00 C ATOM 217 O ALA A 17 -16.376 8.522 -1.158 1.00 0.00 O ATOM 218 CB ALA A 17 -18.867 7.004 -0.775 1.00 0.00 C ATOM 0 H ALA A 17 -17.058 7.027 1.218 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.469 5.459 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.173 7.167 -1.808 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.559 6.310 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -18.877 7.953 -0.240 1.00 0.00 H new ATOM 224 N CYS A 18 -15.792 6.788 -2.466 1.00 0.00 N ATOM 225 CA CYS A 18 -14.828 7.557 -3.244 1.00 0.00 C ATOM 226 C CYS A 18 -15.459 8.841 -3.775 1.00 0.00 C ATOM 227 O CYS A 18 -16.644 8.871 -4.109 1.00 0.00 O ATOM 228 CB CYS A 18 -14.295 6.719 -4.408 1.00 0.00 C ATOM 229 SG CYS A 18 -12.715 7.314 -5.090 1.00 0.00 S ATOM 0 H CYS A 18 -15.875 5.811 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 18 -13.999 7.824 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.169 5.690 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.040 6.706 -5.204 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.345 6.540 -6.067 1.00 0.00 H new ATOM 234 N SER A 19 -14.659 9.900 -3.849 1.00 0.00 N ATOM 235 CA SER A 19 -15.140 11.188 -4.336 1.00 0.00 C ATOM 236 C SER A 19 -14.936 11.310 -5.843 1.00 0.00 C ATOM 237 O SER A 19 -15.771 11.874 -6.550 1.00 0.00 O ATOM 238 CB SER A 19 -14.417 12.330 -3.618 1.00 0.00 C ATOM 239 OG SER A 19 -14.908 12.495 -2.299 1.00 0.00 O ATOM 0 H SER A 19 -13.676 9.892 -3.578 1.00 0.00 H new ATOM 0 HA SER A 19 -16.207 11.253 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.347 12.125 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.549 13.256 -4.177 1.00 0.00 H new ATOM 0 HG SER A 19 -14.429 13.229 -1.861 1.00 0.00 H new ATOM 245 N HIS A 20 -13.819 10.777 -6.328 1.00 0.00 N ATOM 246 CA HIS A 20 -13.504 10.824 -7.751 1.00 0.00 C ATOM 247 C HIS A 20 -14.554 10.074 -8.565 1.00 0.00 C ATOM 248 O HIS A 20 -15.000 10.547 -9.611 1.00 0.00 O ATOM 249 CB HIS A 20 -12.120 10.229 -8.010 1.00 0.00 C ATOM 250 CG HIS A 20 -11.003 11.211 -7.836 1.00 0.00 C ATOM 251 ND1 HIS A 20 -10.881 12.024 -6.729 1.00 0.00 N ATOM 252 CD2 HIS A 20 -9.953 11.508 -8.636 1.00 0.00 C ATOM 253 CE1 HIS A 20 -9.805 12.780 -6.856 1.00 0.00 C ATOM 254 NE2 HIS A 20 -9.224 12.486 -8.005 1.00 0.00 N ATOM 0 H HIS A 20 -13.117 10.307 -5.756 1.00 0.00 H new ATOM 0 HA HIS A 20 -13.505 11.868 -8.063 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -11.963 9.389 -7.334 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.089 9.832 -9.025 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.730 11.059 -9.593 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -9.460 13.513 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.372 12.916 -8.365 1.00 0.00 H new ATOM 262 N CYS A 21 -14.945 8.900 -8.079 1.00 0.00 N ATOM 263 CA CYS A 21 -15.941 8.083 -8.761 1.00 0.00 C ATOM 264 C CYS A 21 -17.103 7.751 -7.829 1.00 0.00 C ATOM 265 O CYS A 21 -17.116 8.159 -6.668 1.00 0.00 O ATOM 266 CB CYS A 21 -15.304 6.792 -9.279 1.00 0.00 C ATOM 267 SG CYS A 21 -14.711 5.676 -7.967 1.00 0.00 S ATOM 0 H CYS A 21 -14.587 8.494 -7.215 1.00 0.00 H new ATOM 0 HA CYS A 21 -16.327 8.654 -9.605 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.032 6.260 -9.891 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -14.467 7.048 -9.929 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.042 6.359 -7.086 1.00 0.00 H new ATOM 272 N ASP A 22 -18.075 7.009 -8.347 1.00 0.00 N ATOM 273 CA ASP A 22 -19.241 6.621 -7.561 1.00 0.00 C ATOM 274 C ASP A 22 -19.073 5.213 -6.998 1.00 0.00 C ATOM 275 O ASP A 22 -19.963 4.372 -7.122 1.00 0.00 O ATOM 276 CB ASP A 22 -20.506 6.692 -8.418 1.00 0.00 C ATOM 277 CG ASP A 22 -21.769 6.756 -7.581 1.00 0.00 C ATOM 278 OD1 ASP A 22 -21.722 6.340 -6.405 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.804 7.221 -8.103 1.00 0.00 O ATOM 0 H ASP A 22 -18.079 6.664 -9.307 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.335 7.318 -6.728 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.456 7.569 -9.063 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.549 5.819 -9.070 1.00 0.00 H new ATOM 284 N LYS A 23 -17.924 4.963 -6.378 1.00 0.00 N ATOM 285 CA LYS A 23 -17.637 3.658 -5.795 1.00 0.00 C ATOM 286 C LYS A 23 -17.627 3.734 -4.271 1.00 0.00 C ATOM 287 O LYS A 23 -17.362 4.788 -3.693 1.00 0.00 O ATOM 288 CB LYS A 23 -16.290 3.136 -6.299 1.00 0.00 C ATOM 289 CG LYS A 23 -16.324 2.656 -7.739 1.00 0.00 C ATOM 290 CD LYS A 23 -16.698 1.186 -7.828 1.00 0.00 C ATOM 291 CE LYS A 23 -16.189 0.557 -9.116 1.00 0.00 C ATOM 292 NZ LYS A 23 -16.427 -0.912 -9.149 1.00 0.00 N ATOM 0 H LYS A 23 -17.176 5.648 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.424 2.969 -6.102 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.546 3.927 -6.206 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.965 2.316 -5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.042 3.250 -8.305 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.348 2.813 -8.199 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.284 0.652 -6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.782 1.082 -7.775 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.683 1.024 -9.968 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.122 0.754 -9.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.066 -1.302 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.935 -1.361 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.447 -1.100 -9.076 1.00 0.00 H new ATOM 306 N THR A 24 -17.917 2.608 -3.626 1.00 0.00 N ATOM 307 CA THR A 24 -17.941 2.547 -2.170 1.00 0.00 C ATOM 308 C THR A 24 -17.188 1.324 -1.658 1.00 0.00 C ATOM 309 O THR A 24 -17.020 0.340 -2.379 1.00 0.00 O ATOM 310 CB THR A 24 -19.384 2.508 -1.633 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.082 1.386 -2.185 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.125 3.792 -1.977 1.00 0.00 C ATOM 0 H THR A 24 -18.138 1.727 -4.089 1.00 0.00 H new ATOM 0 HA THR A 24 -17.450 3.451 -1.808 1.00 0.00 H new ATOM 0 HB THR A 24 -19.342 2.411 -0.548 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.998 1.367 -1.837 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.142 3.741 -1.587 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.608 4.641 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.157 3.915 -3.060 1.00 0.00 H new ATOM 320 N PHE A 25 -16.736 1.393 -0.410 1.00 0.00 N ATOM 321 CA PHE A 25 -16.000 0.291 0.197 1.00 0.00 C ATOM 322 C PHE A 25 -16.259 0.227 1.700 1.00 0.00 C ATOM 323 O PHE A 25 -16.607 1.229 2.324 1.00 0.00 O ATOM 324 CB PHE A 25 -14.500 0.444 -0.067 1.00 0.00 C ATOM 325 CG PHE A 25 -14.180 0.877 -1.469 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.382 2.189 -1.866 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.677 -0.028 -2.390 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.088 2.591 -3.155 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.381 0.368 -3.680 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.588 1.679 -4.064 1.00 0.00 C ATOM 0 H PHE A 25 -16.867 2.200 0.200 1.00 0.00 H new ATOM 0 HA PHE A 25 -16.348 -0.638 -0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.088 1.172 0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -14.005 -0.506 0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.774 2.906 -1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.515 -1.054 -2.096 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.249 3.617 -3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.988 -0.347 -4.388 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.359 1.990 -5.073 1.00 0.00 H new ATOM 340 N ARG A 26 -16.086 -0.960 2.274 1.00 0.00 N ATOM 341 CA ARG A 26 -16.303 -1.156 3.702 1.00 0.00 C ATOM 342 C ARG A 26 -15.163 -0.546 4.514 1.00 0.00 C ATOM 343 O ARG A 26 -15.386 0.320 5.359 1.00 0.00 O ATOM 344 CB ARG A 26 -16.429 -2.647 4.021 1.00 0.00 C ATOM 345 CG ARG A 26 -17.528 -3.346 3.237 1.00 0.00 C ATOM 346 CD ARG A 26 -17.655 -4.807 3.638 1.00 0.00 C ATOM 347 NE ARG A 26 -18.545 -5.545 2.745 1.00 0.00 N ATOM 348 CZ ARG A 26 -19.076 -6.724 3.047 1.00 0.00 C ATOM 349 NH1 ARG A 26 -18.809 -7.297 4.212 1.00 0.00 N ATOM 350 NH2 ARG A 26 -19.876 -7.334 2.181 1.00 0.00 N ATOM 0 H ARG A 26 -15.796 -1.799 1.772 1.00 0.00 H new ATOM 0 HA ARG A 26 -17.231 -0.653 3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.478 -3.136 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -16.622 -2.767 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.477 -2.837 3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -17.315 -3.278 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -16.669 -5.271 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.031 -4.871 4.659 1.00 0.00 H new ATOM 0 HE ARG A 26 -18.771 -5.132 1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -18.194 -6.832 4.880 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -19.219 -8.203 4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -20.083 -6.897 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -20.284 -8.240 2.414 1.00 0.00 H new ATOM 364 N GLN A 27 -13.944 -1.006 4.250 1.00 0.00 N ATOM 365 CA GLN A 27 -12.771 -0.506 4.957 1.00 0.00 C ATOM 366 C GLN A 27 -12.014 0.508 4.106 1.00 0.00 C ATOM 367 O GLN A 27 -11.879 0.340 2.894 1.00 0.00 O ATOM 368 CB GLN A 27 -11.846 -1.664 5.335 1.00 0.00 C ATOM 369 CG GLN A 27 -12.339 -2.473 6.525 1.00 0.00 C ATOM 370 CD GLN A 27 -12.010 -1.818 7.852 1.00 0.00 C ATOM 371 OE1 GLN A 27 -10.847 -1.746 8.250 1.00 0.00 O ATOM 372 NE2 GLN A 27 -13.035 -1.336 8.545 1.00 0.00 N ATOM 0 H GLN A 27 -13.743 -1.723 3.553 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.110 -0.009 5.866 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.737 -2.326 4.476 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.856 -1.268 5.560 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.418 -2.606 6.447 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.892 -3.467 6.494 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.983 -1.417 8.177 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.875 -0.884 9.445 1.00 0.00 H new ATOM 381 N LYS A 28 -11.521 1.562 4.749 1.00 0.00 N ATOM 382 CA LYS A 28 -10.776 2.604 4.052 1.00 0.00 C ATOM 383 C LYS A 28 -9.724 1.996 3.130 1.00 0.00 C ATOM 384 O LYS A 28 -9.633 2.356 1.956 1.00 0.00 O ATOM 385 CB LYS A 28 -10.106 3.541 5.060 1.00 0.00 C ATOM 386 CG LYS A 28 -9.600 4.834 4.445 1.00 0.00 C ATOM 387 CD LYS A 28 -8.796 5.649 5.444 1.00 0.00 C ATOM 388 CE LYS A 28 -8.370 6.986 4.858 1.00 0.00 C ATOM 389 NZ LYS A 28 -9.515 7.933 4.748 1.00 0.00 N ATOM 0 H LYS A 28 -11.624 1.717 5.752 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.479 3.175 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.817 3.779 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.271 3.020 5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.981 4.607 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.445 5.424 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.392 5.817 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.914 5.086 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.593 7.426 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.933 6.828 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.165 8.868 4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.190 7.580 4.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.990 8.012 5.670 1.00 0.00 H new ATOM 403 N GLN A 29 -8.934 1.073 3.668 1.00 0.00 N ATOM 404 CA GLN A 29 -7.889 0.416 2.891 1.00 0.00 C ATOM 405 C GLN A 29 -8.361 0.141 1.467 1.00 0.00 C ATOM 406 O GLN A 29 -7.637 0.394 0.503 1.00 0.00 O ATOM 407 CB GLN A 29 -7.472 -0.893 3.564 1.00 0.00 C ATOM 408 CG GLN A 29 -6.427 -1.672 2.782 1.00 0.00 C ATOM 409 CD GLN A 29 -6.021 -2.959 3.472 1.00 0.00 C ATOM 410 OE1 GLN A 29 -6.846 -3.633 4.090 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.744 -3.309 3.371 1.00 0.00 N ATOM 0 H GLN A 29 -8.997 0.763 4.638 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.029 1.084 2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.081 -0.673 4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.354 -1.519 3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.818 -1.903 1.791 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.545 -1.047 2.639 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.094 -2.721 2.849 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.413 -4.166 3.815 1.00 0.00 H new ATOM 420 N LEU A 30 -9.578 -0.377 1.342 1.00 0.00 N ATOM 421 CA LEU A 30 -10.147 -0.686 0.035 1.00 0.00 C ATOM 422 C LEU A 30 -10.249 0.569 -0.826 1.00 0.00 C ATOM 423 O LEU A 30 -9.788 0.591 -1.968 1.00 0.00 O ATOM 424 CB LEU A 30 -11.529 -1.322 0.195 1.00 0.00 C ATOM 425 CG LEU A 30 -11.547 -2.819 0.505 1.00 0.00 C ATOM 426 CD1 LEU A 30 -10.665 -3.577 -0.475 1.00 0.00 C ATOM 427 CD2 LEU A 30 -11.097 -3.074 1.936 1.00 0.00 C ATOM 0 H LEU A 30 -10.190 -0.592 2.130 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.484 -1.393 -0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.057 -0.800 0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.092 -1.155 -0.723 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.570 -3.180 0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.690 -4.641 -0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.031 -3.422 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.641 -3.213 -0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.116 -4.145 2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.083 -2.697 2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -11.769 -2.562 2.625 1.00 0.00 H new ATOM 439 N LEU A 31 -10.854 1.613 -0.270 1.00 0.00 N ATOM 440 CA LEU A 31 -11.014 2.874 -0.986 1.00 0.00 C ATOM 441 C LEU A 31 -9.671 3.575 -1.163 1.00 0.00 C ATOM 442 O LEU A 31 -9.541 4.493 -1.973 1.00 0.00 O ATOM 443 CB LEU A 31 -11.984 3.789 -0.235 1.00 0.00 C ATOM 444 CG LEU A 31 -11.941 5.269 -0.616 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.328 5.457 -2.075 1.00 0.00 C ATOM 446 CD2 LEU A 31 -12.858 6.079 0.290 1.00 0.00 C ATOM 0 H LEU A 31 -11.242 1.611 0.674 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.420 2.654 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.997 3.422 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.781 3.703 0.832 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.921 5.629 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.292 6.517 -2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.632 4.909 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.338 5.080 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.815 7.130 0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.881 5.717 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.535 5.970 1.325 1.00 0.00 H new ATOM 458 N ASP A 32 -8.675 3.135 -0.402 1.00 0.00 N ATOM 459 CA ASP A 32 -7.340 3.717 -0.477 1.00 0.00 C ATOM 460 C ASP A 32 -6.538 3.092 -1.614 1.00 0.00 C ATOM 461 O ASP A 32 -5.822 3.785 -2.335 1.00 0.00 O ATOM 462 CB ASP A 32 -6.603 3.528 0.849 1.00 0.00 C ATOM 463 CG ASP A 32 -5.438 4.485 1.006 1.00 0.00 C ATOM 464 OD1 ASP A 32 -5.632 5.697 0.776 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.332 4.023 1.357 1.00 0.00 O ATOM 0 H ASP A 32 -8.767 2.377 0.274 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.446 4.784 -0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.302 3.672 1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.239 2.503 0.916 1.00 0.00 H new ATOM 470 N MET A 33 -6.662 1.777 -1.765 1.00 0.00 N ATOM 471 CA MET A 33 -5.948 1.059 -2.814 1.00 0.00 C ATOM 472 C MET A 33 -6.689 1.160 -4.144 1.00 0.00 C ATOM 473 O MET A 33 -6.085 1.055 -5.212 1.00 0.00 O ATOM 474 CB MET A 33 -5.772 -0.411 -2.426 1.00 0.00 C ATOM 475 CG MET A 33 -7.073 -1.196 -2.413 1.00 0.00 C ATOM 476 SD MET A 33 -7.514 -1.837 -4.040 1.00 0.00 S ATOM 477 CE MET A 33 -8.073 -3.485 -3.614 1.00 0.00 C ATOM 0 H MET A 33 -7.250 1.188 -1.175 1.00 0.00 H new ATOM 0 HA MET A 33 -4.966 1.518 -2.930 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.080 -0.882 -3.124 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.315 -0.465 -1.438 1.00 0.00 H new ATOM 0 HG2 MET A 33 -6.985 -2.026 -1.712 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.876 -0.555 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 33 -8.381 -4.010 -4.518 1.00 0.00 H new ATOM 0 HE2 MET A 33 -7.261 -4.032 -3.135 1.00 0.00 H new ATOM 0 HE3 MET A 33 -8.918 -3.417 -2.929 1.00 0.00 H new ATOM 487 N HIS A 34 -8.001 1.364 -4.072 1.00 0.00 N ATOM 488 CA HIS A 34 -8.824 1.480 -5.270 1.00 0.00 C ATOM 489 C HIS A 34 -8.426 2.706 -6.086 1.00 0.00 C ATOM 490 O HIS A 34 -8.341 2.647 -7.313 1.00 0.00 O ATOM 491 CB HIS A 34 -10.303 1.563 -4.893 1.00 0.00 C ATOM 492 CG HIS A 34 -11.129 2.339 -5.872 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.735 1.763 -6.968 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.448 3.654 -5.914 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.390 2.691 -7.643 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.233 3.847 -7.024 1.00 0.00 N ATOM 0 H HIS A 34 -8.516 1.452 -3.196 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.662 0.591 -5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.705 0.553 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.393 2.023 -3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.142 4.410 -5.206 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -12.958 2.531 -8.548 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.630 4.738 -7.322 1.00 0.00 H new ATOM 504 N PHE A 35 -8.182 3.816 -5.397 1.00 0.00 N ATOM 505 CA PHE A 35 -7.795 5.057 -6.059 1.00 0.00 C ATOM 506 C PHE A 35 -6.413 4.927 -6.692 1.00 0.00 C ATOM 507 O PHE A 35 -6.243 5.151 -7.891 1.00 0.00 O ATOM 508 CB PHE A 35 -7.803 6.216 -5.060 1.00 0.00 C ATOM 509 CG PHE A 35 -7.584 7.558 -5.697 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.371 7.867 -6.293 1.00 0.00 C ATOM 511 CD2 PHE A 35 -8.590 8.510 -5.702 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.167 9.101 -6.879 1.00 0.00 C ATOM 513 CE2 PHE A 35 -8.391 9.747 -6.287 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.178 10.042 -6.878 1.00 0.00 C ATOM 0 H PHE A 35 -8.245 3.882 -4.381 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.519 5.260 -6.848 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.757 6.224 -4.533 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.028 6.047 -4.313 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.577 7.135 -6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.541 8.283 -5.243 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.217 9.330 -7.338 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.183 10.481 -6.282 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.020 11.006 -7.338 1.00 0.00 H new ATOM 524 N LYS A 36 -5.427 4.563 -5.878 1.00 0.00 N ATOM 525 CA LYS A 36 -4.059 4.402 -6.357 1.00 0.00 C ATOM 526 C LYS A 36 -3.970 3.272 -7.377 1.00 0.00 C ATOM 527 O LYS A 36 -2.936 3.083 -8.019 1.00 0.00 O ATOM 528 CB LYS A 36 -3.117 4.121 -5.184 1.00 0.00 C ATOM 529 CG LYS A 36 -2.592 5.377 -4.511 1.00 0.00 C ATOM 530 CD LYS A 36 -1.515 6.049 -5.347 1.00 0.00 C ATOM 531 CE LYS A 36 -0.706 7.039 -4.523 1.00 0.00 C ATOM 532 NZ LYS A 36 0.488 7.532 -5.263 1.00 0.00 N ATOM 0 H LYS A 36 -5.550 4.374 -4.883 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.758 5.330 -6.843 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.641 3.515 -4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.273 3.530 -5.540 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.414 6.074 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.188 5.124 -3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.850 5.292 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.976 6.566 -6.189 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.337 7.884 -4.248 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.387 6.564 -3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.012 8.204 -4.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.104 6.729 -5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.183 8.008 -6.136 1.00 0.00 H new ATOM 546 N ARG A 37 -5.058 2.524 -7.523 1.00 0.00 N ATOM 547 CA ARG A 37 -5.102 1.413 -8.465 1.00 0.00 C ATOM 548 C ARG A 37 -5.750 1.839 -9.779 1.00 0.00 C ATOM 549 O ARG A 37 -5.121 1.796 -10.837 1.00 0.00 O ATOM 550 CB ARG A 37 -5.871 0.235 -7.863 1.00 0.00 C ATOM 551 CG ARG A 37 -6.084 -0.914 -8.836 1.00 0.00 C ATOM 552 CD ARG A 37 -6.731 -2.109 -8.153 1.00 0.00 C ATOM 553 NE ARG A 37 -7.319 -3.036 -9.115 1.00 0.00 N ATOM 554 CZ ARG A 37 -8.171 -3.999 -8.780 1.00 0.00 C ATOM 555 NH1 ARG A 37 -8.533 -4.159 -7.515 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.664 -4.804 -9.713 1.00 0.00 N ATOM 0 H ARG A 37 -5.922 2.667 -7.000 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.077 1.103 -8.669 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.330 -0.134 -6.991 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.841 0.587 -7.511 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.713 -0.581 -9.662 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.127 -1.212 -9.264 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.985 -2.632 -7.555 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.503 -1.760 -7.467 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.062 -2.939 -10.097 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.157 -3.542 -6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.187 -4.899 -7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.389 -4.684 -10.688 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.318 -5.543 -9.455 1.00 0.00 H new ATOM 570 N TYR A 38 -7.011 2.251 -9.704 1.00 0.00 N ATOM 571 CA TYR A 38 -7.746 2.682 -10.887 1.00 0.00 C ATOM 572 C TYR A 38 -7.302 4.074 -11.326 1.00 0.00 C ATOM 573 O TYR A 38 -6.713 4.243 -12.395 1.00 0.00 O ATOM 574 CB TYR A 38 -9.250 2.679 -10.608 1.00 0.00 C ATOM 575 CG TYR A 38 -9.868 1.299 -10.639 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.551 0.353 -9.671 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.769 0.941 -11.634 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.113 -0.909 -9.695 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.336 -0.318 -11.665 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.005 -1.239 -10.694 1.00 0.00 C ATOM 581 OH TYR A 38 -11.568 -2.495 -10.722 1.00 0.00 O ATOM 0 H TYR A 38 -7.545 2.295 -8.836 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.531 1.980 -11.693 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.431 3.127 -9.631 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.749 3.308 -11.345 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.854 0.609 -8.887 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.031 1.660 -12.397 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.855 -1.633 -8.936 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.035 -0.580 -12.446 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.175 -2.565 -11.489 1.00 0.00 H new ATOM 591 N HIS A 39 -7.589 5.070 -10.494 1.00 0.00 N ATOM 592 CA HIS A 39 -7.219 6.449 -10.795 1.00 0.00 C ATOM 593 C HIS A 39 -5.720 6.564 -11.053 1.00 0.00 C ATOM 594 O HIS A 39 -5.246 7.575 -11.572 1.00 0.00 O ATOM 595 CB HIS A 39 -7.623 7.370 -9.643 1.00 0.00 C ATOM 596 CG HIS A 39 -9.100 7.410 -9.398 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.020 7.677 -10.389 1.00 0.00 N ATOM 598 CD2 HIS A 39 -9.815 7.213 -8.265 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.238 7.644 -9.877 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.140 7.364 -8.589 1.00 0.00 N ATOM 0 H HIS A 39 -8.076 4.948 -9.606 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.750 6.754 -11.697 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.121 7.042 -8.733 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.271 8.379 -9.855 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.417 6.980 -7.288 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.156 7.816 -10.419 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.922 7.275 -7.941 1.00 0.00 H new ATOM 608 N ASP A 40 -4.979 5.524 -10.686 1.00 0.00 N ATOM 609 CA ASP A 40 -3.534 5.509 -10.878 1.00 0.00 C ATOM 610 C ASP A 40 -3.045 4.105 -11.220 1.00 0.00 C ATOM 611 O ASP A 40 -3.196 3.163 -10.442 1.00 0.00 O ATOM 612 CB ASP A 40 -2.825 6.017 -9.621 1.00 0.00 C ATOM 613 CG ASP A 40 -2.966 7.516 -9.443 1.00 0.00 C ATOM 614 OD1 ASP A 40 -4.114 8.008 -9.435 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.928 8.197 -9.310 1.00 0.00 O ATOM 0 H ASP A 40 -5.356 4.680 -10.254 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.297 6.170 -11.712 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.234 5.510 -8.747 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.768 5.758 -9.674 1.00 0.00 H new ATOM 620 N PRO A 41 -2.447 3.960 -12.412 1.00 0.00 N ATOM 621 CA PRO A 41 -1.925 2.674 -12.884 1.00 0.00 C ATOM 622 C PRO A 41 -0.695 2.225 -12.102 1.00 0.00 C ATOM 623 O PRO A 41 -0.115 1.179 -12.387 1.00 0.00 O ATOM 624 CB PRO A 41 -1.557 2.955 -14.343 1.00 0.00 C ATOM 625 CG PRO A 41 -1.300 4.422 -14.393 1.00 0.00 C ATOM 626 CD PRO A 41 -2.233 5.040 -13.389 1.00 0.00 C ATOM 0 HA PRO A 41 -2.650 1.870 -12.760 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.676 2.388 -14.645 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.365 2.671 -15.017 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.261 4.645 -14.149 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.485 4.817 -15.392 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.794 5.922 -12.923 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.169 5.355 -13.851 1.00 0.00 H new ATOM 634 N ASN A 42 -0.304 3.023 -11.113 1.00 0.00 N ATOM 635 CA ASN A 42 0.857 2.707 -10.290 1.00 0.00 C ATOM 636 C ASN A 42 0.602 1.462 -9.445 1.00 0.00 C ATOM 637 O ASN A 42 1.279 0.445 -9.598 1.00 0.00 O ATOM 638 CB ASN A 42 1.203 3.890 -9.383 1.00 0.00 C ATOM 639 CG ASN A 42 1.550 5.139 -10.170 1.00 0.00 C ATOM 640 OD1 ASN A 42 2.481 5.140 -10.975 1.00 0.00 O ATOM 641 ND2 ASN A 42 0.800 6.211 -9.940 1.00 0.00 N ATOM 0 H ASN A 42 -0.774 3.893 -10.863 1.00 0.00 H new ATOM 0 HA ASN A 42 1.698 2.508 -10.954 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.359 4.100 -8.727 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.044 3.621 -8.744 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.986 7.080 -10.440 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.038 6.165 -9.263 1.00 0.00 H new ATOM 708 N ALA A 47 -1.853 -10.876 -8.440 1.00 0.00 N ATOM 709 CA ALA A 47 -2.769 -11.992 -8.639 1.00 0.00 C ATOM 710 C ALA A 47 -2.048 -13.193 -9.242 1.00 0.00 C ATOM 711 O ALA A 47 -1.729 -13.206 -10.431 1.00 0.00 O ATOM 712 CB ALA A 47 -3.930 -11.570 -9.528 1.00 0.00 C ATOM 0 HA ALA A 47 -3.160 -12.287 -7.665 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.606 -12.413 -9.668 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.468 -10.747 -9.057 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.548 -11.246 -10.496 1.00 0.00 H new ATOM 718 N PHE A 48 -1.793 -14.201 -8.413 1.00 0.00 N ATOM 719 CA PHE A 48 -1.108 -15.406 -8.864 1.00 0.00 C ATOM 720 C PHE A 48 -1.862 -16.658 -8.425 1.00 0.00 C ATOM 721 O PHE A 48 -1.913 -16.981 -7.238 1.00 0.00 O ATOM 722 CB PHE A 48 0.321 -15.441 -8.318 1.00 0.00 C ATOM 723 CG PHE A 48 1.179 -14.312 -8.813 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.186 -13.091 -8.158 1.00 0.00 C ATOM 725 CD2 PHE A 48 1.979 -14.471 -9.933 1.00 0.00 C ATOM 726 CE1 PHE A 48 1.974 -12.050 -8.611 1.00 0.00 C ATOM 727 CE2 PHE A 48 2.770 -13.434 -10.391 1.00 0.00 C ATOM 728 CZ PHE A 48 2.768 -12.222 -9.729 1.00 0.00 C ATOM 0 H PHE A 48 -2.051 -14.206 -7.426 1.00 0.00 H new ATOM 0 HA PHE A 48 -1.074 -15.387 -9.953 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.286 -15.410 -7.229 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.784 -16.388 -8.595 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.568 -12.951 -7.283 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.985 -15.417 -10.455 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.969 -11.103 -8.092 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.389 -13.571 -11.265 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.386 -11.410 -10.084 1.00 0.00 H new ATOM 738 N VAL A 49 -2.449 -17.358 -9.391 1.00 0.00 N ATOM 739 CA VAL A 49 -3.201 -18.574 -9.105 1.00 0.00 C ATOM 740 C VAL A 49 -2.348 -19.815 -9.341 1.00 0.00 C ATOM 741 O VAL A 49 -1.664 -19.928 -10.359 1.00 0.00 O ATOM 742 CB VAL A 49 -4.471 -18.665 -9.971 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.970 -20.100 -10.039 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.552 -17.741 -9.430 1.00 0.00 C ATOM 0 H VAL A 49 -2.418 -17.104 -10.378 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.489 -18.529 -8.055 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.223 -18.344 -10.983 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.868 -20.144 -10.655 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.198 -20.733 -10.476 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.202 -20.453 -9.034 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.442 -17.818 -10.054 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.799 -18.029 -8.408 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.190 -16.713 -9.440 1.00 0.00 H new ATOM 754 N CYS A 50 -2.394 -20.746 -8.394 1.00 0.00 N ATOM 755 CA CYS A 50 -1.626 -21.981 -8.498 1.00 0.00 C ATOM 756 C CYS A 50 -1.919 -22.696 -9.814 1.00 0.00 C ATOM 757 O CYS A 50 -2.785 -22.274 -10.581 1.00 0.00 O ATOM 758 CB CYS A 50 -1.945 -22.905 -7.321 1.00 0.00 C ATOM 759 SG CYS A 50 -0.620 -24.090 -6.924 1.00 0.00 S ATOM 0 H CYS A 50 -2.955 -20.669 -7.546 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.567 -21.724 -8.473 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.149 -22.296 -6.440 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.857 -23.458 -7.544 1.00 0.00 H new ATOM 0 HG CYS A 50 0.465 -23.442 -6.620 1.00 0.00 H new ATOM 764 N SER A 51 -1.193 -23.779 -10.067 1.00 0.00 N ATOM 765 CA SER A 51 -1.372 -24.551 -11.292 1.00 0.00 C ATOM 766 C SER A 51 -1.608 -26.025 -10.975 1.00 0.00 C ATOM 767 O SER A 51 -2.127 -26.774 -11.803 1.00 0.00 O ATOM 768 CB SER A 51 -0.148 -24.401 -12.198 1.00 0.00 C ATOM 769 OG SER A 51 0.910 -25.239 -11.768 1.00 0.00 O ATOM 0 H SER A 51 -0.475 -24.143 -9.441 1.00 0.00 H new ATOM 0 HA SER A 51 -2.249 -24.164 -11.812 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.419 -24.649 -13.224 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.183 -23.363 -12.198 1.00 0.00 H new ATOM 0 HG SER A 51 1.680 -25.126 -12.364 1.00 0.00 H new ATOM 775 N LYS A 52 -1.222 -26.434 -9.772 1.00 0.00 N ATOM 776 CA LYS A 52 -1.391 -27.817 -9.343 1.00 0.00 C ATOM 777 C LYS A 52 -2.812 -28.063 -8.847 1.00 0.00 C ATOM 778 O LYS A 52 -3.412 -29.098 -9.139 1.00 0.00 O ATOM 779 CB LYS A 52 -0.387 -28.156 -8.238 1.00 0.00 C ATOM 780 CG LYS A 52 1.060 -28.117 -8.697 1.00 0.00 C ATOM 781 CD LYS A 52 1.997 -28.669 -7.636 1.00 0.00 C ATOM 782 CE LYS A 52 3.344 -29.055 -8.228 1.00 0.00 C ATOM 783 NZ LYS A 52 3.351 -30.461 -8.720 1.00 0.00 N ATOM 0 H LYS A 52 -0.789 -25.827 -9.076 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.208 -28.463 -10.202 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.517 -27.455 -7.414 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.609 -29.150 -7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.167 -28.695 -9.615 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.340 -27.090 -8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.142 -27.924 -6.854 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.542 -29.541 -7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.586 -28.381 -9.050 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.121 -28.930 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.286 -30.686 -9.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.145 -31.106 -7.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.627 -30.574 -9.458 1.00 0.00 H new ATOM 797 N CYS A 53 -3.346 -27.106 -8.096 1.00 0.00 N ATOM 798 CA CYS A 53 -4.697 -27.217 -7.560 1.00 0.00 C ATOM 799 C CYS A 53 -5.595 -26.115 -8.115 1.00 0.00 C ATOM 800 O CYS A 53 -6.706 -26.378 -8.574 1.00 0.00 O ATOM 801 CB CYS A 53 -4.669 -27.147 -6.032 1.00 0.00 C ATOM 802 SG CYS A 53 -3.998 -25.587 -5.372 1.00 0.00 S ATOM 0 H CYS A 53 -2.863 -26.244 -7.845 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.104 -28.181 -7.865 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.682 -27.283 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.073 -27.976 -5.652 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.017 -25.622 -4.073 1.00 0.00 H new ATOM 807 N GLY A 54 -5.105 -24.880 -8.068 1.00 0.00 N ATOM 808 CA GLY A 54 -5.875 -23.757 -8.569 1.00 0.00 C ATOM 809 C GLY A 54 -6.251 -22.777 -7.475 1.00 0.00 C ATOM 810 O GLY A 54 -7.322 -22.172 -7.514 1.00 0.00 O ATOM 0 H GLY A 54 -4.188 -24.637 -7.692 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.299 -23.238 -9.335 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.781 -24.127 -9.048 1.00 0.00 H new ATOM 814 N LYS A 55 -5.368 -22.621 -6.495 1.00 0.00 N ATOM 815 CA LYS A 55 -5.611 -21.709 -5.384 1.00 0.00 C ATOM 816 C LYS A 55 -5.222 -20.281 -5.756 1.00 0.00 C ATOM 817 O LYS A 55 -4.731 -20.027 -6.857 1.00 0.00 O ATOM 818 CB LYS A 55 -4.826 -22.156 -4.148 1.00 0.00 C ATOM 819 CG LYS A 55 -5.596 -23.111 -3.252 1.00 0.00 C ATOM 820 CD LYS A 55 -4.757 -23.565 -2.070 1.00 0.00 C ATOM 821 CE LYS A 55 -5.489 -24.603 -1.232 1.00 0.00 C ATOM 822 NZ LYS A 55 -5.570 -25.918 -1.926 1.00 0.00 N ATOM 0 H LYS A 55 -4.477 -23.115 -6.448 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.677 -21.730 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.902 -22.637 -4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.543 -21.276 -3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.501 -22.623 -2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.912 -23.979 -3.830 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.817 -23.983 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.507 -22.705 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.977 -24.727 -0.278 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.495 -24.247 -1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.953 -26.632 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.194 -25.836 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.620 -26.206 -2.236 1.00 0.00 H new ATOM 836 N THR A 56 -5.443 -19.352 -4.832 1.00 0.00 N ATOM 837 CA THR A 56 -5.115 -17.951 -5.063 1.00 0.00 C ATOM 838 C THR A 56 -3.972 -17.497 -4.162 1.00 0.00 C ATOM 839 O THR A 56 -3.873 -17.917 -3.009 1.00 0.00 O ATOM 840 CB THR A 56 -6.335 -17.042 -4.822 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.058 -17.487 -3.669 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.255 -17.038 -6.034 1.00 0.00 C ATOM 0 H THR A 56 -5.848 -19.545 -3.916 1.00 0.00 H new ATOM 0 HA THR A 56 -4.807 -17.866 -6.105 1.00 0.00 H new ATOM 0 HB THR A 56 -5.976 -16.026 -4.655 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.831 -16.903 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 56 -8.109 -16.389 -5.840 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.710 -16.670 -6.903 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.606 -18.052 -6.228 1.00 0.00 H new ATOM 850 N PHE A 57 -3.110 -16.638 -4.695 1.00 0.00 N ATOM 851 CA PHE A 57 -1.973 -16.127 -3.939 1.00 0.00 C ATOM 852 C PHE A 57 -1.678 -14.677 -4.312 1.00 0.00 C ATOM 853 O PHE A 57 -1.576 -14.336 -5.491 1.00 0.00 O ATOM 854 CB PHE A 57 -0.736 -16.992 -4.190 1.00 0.00 C ATOM 855 CG PHE A 57 -0.857 -18.384 -3.639 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.409 -19.401 -4.402 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.418 -18.677 -2.358 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.521 -20.683 -3.898 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.527 -19.957 -1.849 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.080 -20.961 -2.619 1.00 0.00 C ATOM 0 H PHE A 57 -3.177 -16.281 -5.648 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.227 -16.166 -2.880 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.554 -17.049 -5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.133 -16.508 -3.745 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.756 -19.189 -5.403 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.014 -17.896 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.953 -21.466 -4.503 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.180 -20.172 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.167 -21.962 -2.222 1.00 0.00 H new ATOM 870 N THR A 58 -1.541 -13.827 -3.299 1.00 0.00 N ATOM 871 CA THR A 58 -1.260 -12.414 -3.520 1.00 0.00 C ATOM 872 C THR A 58 0.240 -12.143 -3.500 1.00 0.00 C ATOM 873 O THR A 58 0.677 -11.044 -3.160 1.00 0.00 O ATOM 874 CB THR A 58 -1.943 -11.533 -2.457 1.00 0.00 C ATOM 875 OG1 THR A 58 -3.268 -12.013 -2.202 1.00 0.00 O ATOM 876 CG2 THR A 58 -2.003 -10.083 -2.914 1.00 0.00 C ATOM 0 H THR A 58 -1.620 -14.093 -2.317 1.00 0.00 H new ATOM 0 HA THR A 58 -1.660 -12.162 -4.502 1.00 0.00 H new ATOM 0 HB THR A 58 -1.355 -11.585 -1.541 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.695 -11.449 -1.524 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.489 -9.480 -2.147 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.992 -9.712 -3.080 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.571 -10.017 -3.842 1.00 0.00 H new ATOM 884 N ARG A 59 1.024 -13.152 -3.867 1.00 0.00 N ATOM 885 CA ARG A 59 2.476 -13.021 -3.890 1.00 0.00 C ATOM 886 C ARG A 59 3.096 -14.018 -4.865 1.00 0.00 C ATOM 887 O ARG A 59 2.944 -15.230 -4.709 1.00 0.00 O ATOM 888 CB ARG A 59 3.052 -13.236 -2.489 1.00 0.00 C ATOM 889 CG ARG A 59 3.157 -11.959 -1.671 1.00 0.00 C ATOM 890 CD ARG A 59 4.085 -12.136 -0.480 1.00 0.00 C ATOM 891 NE ARG A 59 5.482 -12.262 -0.888 1.00 0.00 N ATOM 892 CZ ARG A 59 6.507 -12.102 -0.059 1.00 0.00 C ATOM 893 NH1 ARG A 59 6.293 -11.811 1.217 1.00 0.00 N ATOM 894 NH2 ARG A 59 7.750 -12.233 -0.505 1.00 0.00 N ATOM 0 H ARG A 59 0.678 -14.068 -4.152 1.00 0.00 H new ATOM 0 HA ARG A 59 2.719 -12.012 -4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.426 -13.950 -1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.042 -13.683 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.524 -11.150 -2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.167 -11.667 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.979 -11.284 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.790 -13.023 0.081 1.00 0.00 H new ATOM 0 HE ARG A 59 5.681 -12.485 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.339 -11.710 1.564 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.082 -11.689 1.851 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.919 -12.457 -1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.536 -12.110 0.133 1.00 0.00 H new ATOM 908 N ARG A 60 3.793 -13.500 -5.870 1.00 0.00 N ATOM 909 CA ARG A 60 4.434 -14.344 -6.871 1.00 0.00 C ATOM 910 C ARG A 60 5.350 -15.370 -6.211 1.00 0.00 C ATOM 911 O ARG A 60 5.247 -16.568 -6.472 1.00 0.00 O ATOM 912 CB ARG A 60 5.234 -13.489 -7.855 1.00 0.00 C ATOM 913 CG ARG A 60 5.381 -14.118 -9.230 1.00 0.00 C ATOM 914 CD ARG A 60 6.604 -15.019 -9.302 1.00 0.00 C ATOM 915 NE ARG A 60 7.848 -14.254 -9.317 1.00 0.00 N ATOM 916 CZ ARG A 60 9.054 -14.811 -9.336 1.00 0.00 C ATOM 917 NH1 ARG A 60 9.178 -16.131 -9.343 1.00 0.00 N ATOM 918 NH2 ARG A 60 10.139 -14.047 -9.348 1.00 0.00 N ATOM 0 H ARG A 60 3.929 -12.499 -6.013 1.00 0.00 H new ATOM 0 HA ARG A 60 3.653 -14.876 -7.415 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.748 -12.519 -7.959 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.226 -13.306 -7.441 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.487 -14.696 -9.464 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.460 -13.334 -9.983 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.606 -15.697 -8.448 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.547 -15.636 -10.199 1.00 0.00 H new ATOM 0 HE ARG A 60 7.788 -13.236 -9.313 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.346 -16.721 -9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.105 -16.556 -9.358 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.048 -13.031 -9.343 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.064 -14.476 -9.363 1.00 0.00 H new ATOM 932 N ASN A 61 6.247 -14.891 -5.355 1.00 0.00 N ATOM 933 CA ASN A 61 7.182 -15.766 -4.657 1.00 0.00 C ATOM 934 C ASN A 61 6.438 -16.800 -3.818 1.00 0.00 C ATOM 935 O ASN A 61 6.553 -18.004 -4.049 1.00 0.00 O ATOM 936 CB ASN A 61 8.114 -14.944 -3.765 1.00 0.00 C ATOM 937 CG ASN A 61 9.197 -14.236 -4.557 1.00 0.00 C ATOM 938 OD1 ASN A 61 10.192 -14.845 -4.950 1.00 0.00 O ATOM 939 ND2 ASN A 61 9.007 -12.943 -4.795 1.00 0.00 N ATOM 0 H ASN A 61 6.346 -13.902 -5.128 1.00 0.00 H new ATOM 0 HA ASN A 61 7.776 -16.291 -5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.529 -14.207 -3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.577 -15.599 -3.027 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.701 -12.414 -5.323 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.167 -12.479 -4.450 1.00 0.00 H new ATOM 946 N THR A 62 5.673 -16.321 -2.842 1.00 0.00 N ATOM 947 CA THR A 62 4.909 -17.203 -1.967 1.00 0.00 C ATOM 948 C THR A 62 4.254 -18.329 -2.758 1.00 0.00 C ATOM 949 O THR A 62 4.471 -19.507 -2.473 1.00 0.00 O ATOM 950 CB THR A 62 3.820 -16.428 -1.201 1.00 0.00 C ATOM 951 OG1 THR A 62 4.387 -15.268 -0.583 1.00 0.00 O ATOM 952 CG2 THR A 62 3.175 -17.308 -0.141 1.00 0.00 C ATOM 0 H THR A 62 5.566 -15.328 -2.637 1.00 0.00 H new ATOM 0 HA THR A 62 5.614 -17.627 -1.252 1.00 0.00 H new ATOM 0 HB THR A 62 3.054 -16.122 -1.913 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.998 -15.149 0.309 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.409 -16.740 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.719 -18.176 -0.617 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.934 -17.640 0.568 1.00 0.00 H new ATOM 960 N MET A 63 3.454 -17.961 -3.752 1.00 0.00 N ATOM 961 CA MET A 63 2.769 -18.942 -4.586 1.00 0.00 C ATOM 962 C MET A 63 3.743 -20.002 -5.089 1.00 0.00 C ATOM 963 O MET A 63 3.550 -21.195 -4.857 1.00 0.00 O ATOM 964 CB MET A 63 2.091 -18.252 -5.771 1.00 0.00 C ATOM 965 CG MET A 63 1.108 -19.144 -6.513 1.00 0.00 C ATOM 966 SD MET A 63 1.904 -20.147 -7.782 1.00 0.00 S ATOM 967 CE MET A 63 1.702 -19.098 -9.219 1.00 0.00 C ATOM 0 H MET A 63 3.264 -16.990 -4.000 1.00 0.00 H new ATOM 0 HA MET A 63 2.009 -19.432 -3.977 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.566 -17.366 -5.413 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.856 -17.910 -6.468 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.607 -19.798 -5.800 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.338 -18.525 -6.974 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.098 -19.606 -10.099 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.643 -18.885 -9.368 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.242 -18.164 -9.066 1.00 0.00 H new ATOM 977 N ALA A 64 4.789 -19.559 -5.779 1.00 0.00 N ATOM 978 CA ALA A 64 5.793 -20.470 -6.313 1.00 0.00 C ATOM 979 C ALA A 64 6.213 -21.498 -5.268 1.00 0.00 C ATOM 980 O ALA A 64 6.289 -22.693 -5.555 1.00 0.00 O ATOM 981 CB ALA A 64 7.004 -19.690 -6.805 1.00 0.00 C ATOM 0 H ALA A 64 4.963 -18.574 -5.981 1.00 0.00 H new ATOM 0 HA ALA A 64 5.352 -21.005 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.746 -20.383 -7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.697 -18.999 -7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.437 -19.129 -5.976 1.00 0.00 H new ATOM 987 N ARG A 65 6.485 -21.026 -4.056 1.00 0.00 N ATOM 988 CA ARG A 65 6.899 -21.905 -2.969 1.00 0.00 C ATOM 989 C ARG A 65 5.817 -22.937 -2.663 1.00 0.00 C ATOM 990 O ARG A 65 6.101 -24.128 -2.524 1.00 0.00 O ATOM 991 CB ARG A 65 7.209 -21.088 -1.714 1.00 0.00 C ATOM 992 CG ARG A 65 8.433 -20.198 -1.853 1.00 0.00 C ATOM 993 CD ARG A 65 8.750 -19.479 -0.552 1.00 0.00 C ATOM 994 NE ARG A 65 10.108 -18.940 -0.541 1.00 0.00 N ATOM 995 CZ ARG A 65 10.755 -18.601 0.569 1.00 0.00 C ATOM 996 NH1 ARG A 65 10.171 -18.743 1.750 1.00 0.00 N ATOM 997 NH2 ARG A 65 11.988 -18.117 0.497 1.00 0.00 N ATOM 0 H ARG A 65 6.426 -20.040 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 65 7.800 -22.431 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.346 -20.468 -1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.358 -21.768 -0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.290 -20.800 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.264 -19.466 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.037 -18.668 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.627 -20.169 0.283 1.00 0.00 H new ATOM 0 HE ARG A 65 10.585 -18.817 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.222 -19.113 1.809 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.670 -18.482 2.600 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.440 -18.005 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.484 -17.857 1.349 1.00 0.00 H new ATOM 1011 N HIS A 66 4.576 -22.473 -2.557 1.00 0.00 N ATOM 1012 CA HIS A 66 3.452 -23.356 -2.268 1.00 0.00 C ATOM 1013 C HIS A 66 3.367 -24.483 -3.293 1.00 0.00 C ATOM 1014 O HIS A 66 3.232 -25.652 -2.934 1.00 0.00 O ATOM 1015 CB HIS A 66 2.144 -22.564 -2.255 1.00 0.00 C ATOM 1016 CG HIS A 66 0.934 -23.400 -2.535 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.373 -24.249 -1.604 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.176 -23.514 -3.651 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.677 -24.849 -2.136 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.818 -24.421 -3.377 1.00 0.00 N ATOM 0 H HIS A 66 4.323 -21.491 -2.667 1.00 0.00 H new ATOM 0 HA HIS A 66 3.612 -23.796 -1.284 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.028 -22.086 -1.282 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.204 -21.767 -2.996 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.715 -24.391 -0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.325 -22.989 -4.583 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.312 -25.568 -1.640 1.00 0.00 H new ATOM 1028 N ALA A 67 3.447 -24.122 -4.569 1.00 0.00 N ATOM 1029 CA ALA A 67 3.381 -25.103 -5.646 1.00 0.00 C ATOM 1030 C ALA A 67 4.260 -26.311 -5.342 1.00 0.00 C ATOM 1031 O ALA A 67 3.852 -27.455 -5.544 1.00 0.00 O ATOM 1032 CB ALA A 67 3.792 -24.467 -6.965 1.00 0.00 C ATOM 0 H ALA A 67 3.558 -23.158 -4.883 1.00 0.00 H new ATOM 0 HA ALA A 67 2.350 -25.448 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.738 -25.211 -7.760 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.120 -23.640 -7.195 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.813 -24.093 -6.886 1.00 0.00 H new ATOM 1038 N ASP A 68 5.469 -26.050 -4.857 1.00 0.00 N ATOM 1039 CA ASP A 68 6.407 -27.117 -4.525 1.00 0.00 C ATOM 1040 C ASP A 68 5.806 -28.067 -3.494 1.00 0.00 C ATOM 1041 O ASP A 68 5.763 -29.279 -3.702 1.00 0.00 O ATOM 1042 CB ASP A 68 7.715 -26.529 -3.994 1.00 0.00 C ATOM 1043 CG ASP A 68 8.720 -26.263 -5.098 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.292 -25.923 -6.221 1.00 0.00 O ATOM 1045 OD2 ASP A 68 9.934 -26.394 -4.838 1.00 0.00 O ATOM 0 H ASP A 68 5.823 -25.109 -4.685 1.00 0.00 H new ATOM 0 HA ASP A 68 6.615 -27.681 -5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.504 -25.599 -3.467 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.150 -27.216 -3.268 1.00 0.00 H new ATOM 1050 N ASN A 69 5.344 -27.508 -2.380 1.00 0.00 N ATOM 1051 CA ASN A 69 4.748 -28.305 -1.315 1.00 0.00 C ATOM 1052 C ASN A 69 3.280 -28.599 -1.611 1.00 0.00 C ATOM 1053 O ASN A 69 2.592 -29.243 -0.819 1.00 0.00 O ATOM 1054 CB ASN A 69 4.873 -27.579 0.026 1.00 0.00 C ATOM 1055 CG ASN A 69 6.155 -27.930 0.757 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.331 -29.058 1.217 1.00 0.00 O ATOM 1057 ND2 ASN A 69 7.057 -26.962 0.866 1.00 0.00 N ATOM 0 H ASN A 69 5.371 -26.506 -2.192 1.00 0.00 H new ATOM 0 HA ASN A 69 5.286 -29.251 -1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 69 4.837 -26.503 -0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.019 -27.832 0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.939 -27.139 1.347 1.00 0.00 H new ATOM 0 HD22 ASN A 69 6.868 -26.042 0.469 1.00 0.00 H new ATOM 1064 N CYS A 70 2.808 -28.123 -2.759 1.00 0.00 N ATOM 1065 CA CYS A 70 1.423 -28.333 -3.162 1.00 0.00 C ATOM 1066 C CYS A 70 1.231 -29.733 -3.737 1.00 0.00 C ATOM 1067 O CYS A 70 1.982 -30.165 -4.611 1.00 0.00 O ATOM 1068 CB CYS A 70 1.005 -27.284 -4.194 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.685 -27.506 -4.838 1.00 0.00 S ATOM 0 H CYS A 70 3.365 -27.589 -3.426 1.00 0.00 H new ATOM 0 HA CYS A 70 0.794 -28.233 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.083 -26.295 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.706 -27.311 -5.028 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.400 -26.459 -4.552 1.00 0.00 H new ATOM 1074 N ALA A 71 0.219 -30.437 -3.241 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.074 -31.787 -3.707 1.00 0.00 C ATOM 1076 C ALA A 71 -1.085 -31.767 -4.848 1.00 0.00 C ATOM 1077 O ALA A 71 -0.936 -32.486 -5.835 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.589 -32.642 -2.558 1.00 0.00 C ATOM 0 H ALA A 71 -0.412 -30.095 -2.516 1.00 0.00 H new ATOM 0 HA ALA A 71 0.851 -32.223 -4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.804 -33.647 -2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.167 -32.692 -1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.500 -32.199 -2.155 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.115 -30.937 -4.707 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.136 -30.840 -5.733 1.00 0.00 C ATOM 1086 C GLY A 72 -4.458 -30.336 -5.190 1.00 0.00 C ATOM 1087 O GLY A 72 -4.555 -29.892 -4.046 1.00 0.00 O ATOM 0 H GLY A 72 -2.260 -30.330 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -2.792 -30.171 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.283 -31.819 -6.188 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.507 -30.400 -6.023 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.849 -29.950 -5.642 1.00 0.00 C ATOM 1093 C PRO A 73 -7.493 -30.861 -4.603 1.00 0.00 C ATOM 1094 O PRO A 73 -8.251 -30.404 -3.747 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.629 -30.005 -6.958 1.00 0.00 C ATOM 1096 CG PRO A 73 -6.916 -31.024 -7.778 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.465 -30.918 -7.401 1.00 0.00 C ATOM 0 HA PRO A 73 -6.832 -28.962 -5.182 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.668 -30.288 -6.791 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.639 -29.034 -7.453 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -7.299 -32.024 -7.577 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.057 -30.837 -8.842 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.965 -31.885 -7.452 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -4.925 -30.245 -8.067 1.00 0.00 H new