USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 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=-0.00644 USER MOD Set 1.2: A 53 CYS SG : rot -49:sc= -1.21 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -0.766 K(o=-3.7,f=-3.2) USER MOD Set 1.4: A 70 CYS SG : rot 131:sc= -1.74 USER MOD Set 2.1: A 18 CYS SG : rot 171:sc= 0.634 USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= -2.02 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.82 K(o=-4.1,f=-9.3!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -0.844 X(o=-4.1,f=-4.4) USER MOD Set 3.1: A 19 SER OG : rot 180:sc= 0.295 USER MOD Set 3.2: A 20 HIS : no HE2:sc= -2.69 K(o=-2.4,f=-8.3!) 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= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.0389) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 33 MET CE :methyl 172:sc=-0.00164 (180deg=-0.132) USER MOD Single : A 36 LYS NZ :NH3+ -112:sc= -0.0436 (180deg=-3.42!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.778 X(o=-0.78,f=-0.64) 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 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0251 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 180:sc=-0.00219 USER MOD Single : A 63 MET CE :methyl -156:sc= -0.171 (180deg=-2.26) USER MOD Single : A 69 ASN : amide:sc= -0.052 K(o=-0.052,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -16.552 1.268 3.509 1.00 0.00 N ATOM 194 CA TYR A 16 -15.789 2.214 2.705 1.00 0.00 C ATOM 195 C TYR A 16 -16.304 2.250 1.269 1.00 0.00 C ATOM 196 O TYR A 16 -15.995 1.371 0.465 1.00 0.00 O ATOM 197 CB TYR A 16 -14.305 1.844 2.716 1.00 0.00 C ATOM 198 CG TYR A 16 -13.704 1.793 4.102 1.00 0.00 C ATOM 199 CD1 TYR A 16 -13.900 0.692 4.927 1.00 0.00 C ATOM 200 CD2 TYR A 16 -12.938 2.847 4.588 1.00 0.00 C ATOM 201 CE1 TYR A 16 -13.353 0.643 6.194 1.00 0.00 C ATOM 202 CE2 TYR A 16 -12.387 2.805 5.854 1.00 0.00 C ATOM 203 CZ TYR A 16 -12.597 1.702 6.653 1.00 0.00 C ATOM 204 OH TYR A 16 -12.050 1.655 7.915 1.00 0.00 O ATOM 0 HA TYR A 16 -15.914 3.205 3.141 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.178 0.873 2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -13.754 2.569 2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -14.490 -0.140 4.571 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.771 3.713 3.965 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.516 -0.220 6.823 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.795 3.632 6.216 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.546 2.478 8.084 1.00 0.00 H new ATOM 214 N ALA A 17 -17.093 3.273 0.956 1.00 0.00 N ATOM 215 CA ALA A 17 -17.650 3.426 -0.382 1.00 0.00 C ATOM 216 C ALA A 17 -16.953 4.550 -1.142 1.00 0.00 C ATOM 217 O ALA A 17 -17.025 5.715 -0.750 1.00 0.00 O ATOM 218 CB ALA A 17 -19.147 3.688 -0.303 1.00 0.00 C ATOM 0 H ALA A 17 -17.361 4.008 1.611 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.483 2.497 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.550 3.800 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.637 2.850 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.327 4.601 0.264 1.00 0.00 H new ATOM 224 N CYS A 18 -16.279 4.193 -2.229 1.00 0.00 N ATOM 225 CA CYS A 18 -15.567 5.170 -3.044 1.00 0.00 C ATOM 226 C CYS A 18 -16.494 6.310 -3.458 1.00 0.00 C ATOM 227 O CYS A 18 -17.692 6.110 -3.655 1.00 0.00 O ATOM 228 CB CYS A 18 -14.980 4.499 -4.287 1.00 0.00 C ATOM 229 SG CYS A 18 -13.612 5.424 -5.055 1.00 0.00 S ATOM 0 H CYS A 18 -16.211 3.233 -2.567 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.755 5.583 -2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.625 3.504 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.773 4.365 -5.023 1.00 0.00 H new ATOM 0 HG CYS A 18 -13.057 4.693 -5.976 1.00 0.00 H new ATOM 234 N SER A 19 -15.929 7.506 -3.588 1.00 0.00 N ATOM 235 CA SER A 19 -16.704 8.679 -3.975 1.00 0.00 C ATOM 236 C SER A 19 -16.799 8.791 -5.494 1.00 0.00 C ATOM 237 O SER A 19 -17.887 8.942 -6.050 1.00 0.00 O ATOM 238 CB SER A 19 -16.071 9.947 -3.399 1.00 0.00 C ATOM 239 OG SER A 19 -14.805 10.198 -3.984 1.00 0.00 O ATOM 0 H SER A 19 -14.938 7.688 -3.431 1.00 0.00 H new ATOM 0 HA SER A 19 -17.711 8.567 -3.572 1.00 0.00 H new ATOM 0 HB2 SER A 19 -16.730 10.797 -3.573 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.962 9.844 -2.319 1.00 0.00 H new ATOM 0 HG SER A 19 -14.423 11.015 -3.600 1.00 0.00 H new ATOM 245 N HIS A 20 -15.651 8.715 -6.160 1.00 0.00 N ATOM 246 CA HIS A 20 -15.603 8.806 -7.615 1.00 0.00 C ATOM 247 C HIS A 20 -16.488 7.741 -8.255 1.00 0.00 C ATOM 248 O HIS A 20 -17.244 8.024 -9.185 1.00 0.00 O ATOM 249 CB HIS A 20 -14.165 8.656 -8.110 1.00 0.00 C ATOM 250 CG HIS A 20 -13.287 9.819 -7.761 1.00 0.00 C ATOM 251 ND1 HIS A 20 -13.371 10.492 -6.561 1.00 0.00 N ATOM 252 CD2 HIS A 20 -12.302 10.426 -8.463 1.00 0.00 C ATOM 253 CE1 HIS A 20 -12.477 11.464 -6.540 1.00 0.00 C ATOM 254 NE2 HIS A 20 -11.814 11.445 -7.682 1.00 0.00 N ATOM 0 H HIS A 20 -14.742 8.591 -5.715 1.00 0.00 H new ATOM 0 HA HIS A 20 -15.978 9.787 -7.905 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -13.736 7.748 -7.686 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -14.173 8.530 -9.193 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -14.022 10.273 -5.807 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -11.963 10.159 -9.453 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -12.316 12.157 -5.727 1.00 0.00 H new ATOM 262 N CYS A 21 -16.387 6.515 -7.753 1.00 0.00 N ATOM 263 CA CYS A 21 -17.177 5.406 -8.276 1.00 0.00 C ATOM 264 C CYS A 21 -18.130 4.868 -7.213 1.00 0.00 C ATOM 265 O CYS A 21 -18.135 5.337 -6.074 1.00 0.00 O ATOM 266 CB CYS A 21 -16.258 4.286 -8.766 1.00 0.00 C ATOM 267 SG CYS A 21 -15.299 3.478 -7.444 1.00 0.00 S ATOM 0 H CYS A 21 -15.766 6.264 -6.984 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.768 5.776 -9.114 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.860 3.533 -9.275 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.567 4.694 -9.504 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.763 4.384 -6.681 1.00 0.00 H new ATOM 272 N ASP A 22 -18.935 3.883 -7.593 1.00 0.00 N ATOM 273 CA ASP A 22 -19.893 3.279 -6.673 1.00 0.00 C ATOM 274 C ASP A 22 -19.358 1.962 -6.120 1.00 0.00 C ATOM 275 O ASP A 22 -20.121 1.031 -5.857 1.00 0.00 O ATOM 276 CB ASP A 22 -21.231 3.046 -7.376 1.00 0.00 C ATOM 277 CG ASP A 22 -22.394 2.997 -6.405 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.235 2.401 -5.319 1.00 0.00 O ATOM 279 OD2 ASP A 22 -23.464 3.554 -6.730 1.00 0.00 O ATOM 0 H ASP A 22 -18.944 3.485 -8.532 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.044 3.967 -5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.400 3.842 -8.101 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.187 2.110 -7.933 1.00 0.00 H new ATOM 284 N LYS A 23 -18.043 1.889 -5.945 1.00 0.00 N ATOM 285 CA LYS A 23 -17.405 0.686 -5.423 1.00 0.00 C ATOM 286 C LYS A 23 -17.334 0.726 -3.900 1.00 0.00 C ATOM 287 O LYS A 23 -17.402 1.794 -3.292 1.00 0.00 O ATOM 288 CB LYS A 23 -15.999 0.536 -6.007 1.00 0.00 C ATOM 289 CG LYS A 23 -15.986 0.243 -7.497 1.00 0.00 C ATOM 290 CD LYS A 23 -15.914 -1.250 -7.772 1.00 0.00 C ATOM 291 CE LYS A 23 -17.298 -1.878 -7.802 1.00 0.00 C ATOM 292 NZ LYS A 23 -17.271 -3.253 -8.375 1.00 0.00 N ATOM 0 H LYS A 23 -17.397 2.650 -6.157 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.007 -0.173 -5.718 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.438 1.452 -5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.481 -0.267 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.884 0.656 -7.958 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.133 0.740 -7.959 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.415 -1.422 -8.725 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.310 -1.734 -7.004 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.702 -1.914 -6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.968 -1.252 -8.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.234 -3.647 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.909 -3.216 -9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.652 -3.857 -7.798 1.00 0.00 H new ATOM 306 N THR A 24 -17.195 -0.446 -3.288 1.00 0.00 N ATOM 307 CA THR A 24 -17.114 -0.546 -1.836 1.00 0.00 C ATOM 308 C THR A 24 -16.002 -1.498 -1.412 1.00 0.00 C ATOM 309 O THR A 24 -15.672 -2.442 -2.129 1.00 0.00 O ATOM 310 CB THR A 24 -18.446 -1.027 -1.231 1.00 0.00 C ATOM 311 OG1 THR A 24 -18.812 -2.292 -1.794 1.00 0.00 O ATOM 312 CG2 THR A 24 -19.553 -0.014 -1.484 1.00 0.00 C ATOM 0 H THR A 24 -17.136 -1.340 -3.776 1.00 0.00 H new ATOM 0 HA THR A 24 -16.894 0.454 -1.462 1.00 0.00 H new ATOM 0 HB THR A 24 -18.313 -1.134 -0.155 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.659 -2.591 -1.403 1.00 0.00 H new ATOM 0 HG21 THR A 24 -20.484 -0.376 -1.047 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.285 0.939 -1.028 1.00 0.00 H new ATOM 0 HG23 THR A 24 -19.684 0.121 -2.558 1.00 0.00 H new ATOM 320 N PHE A 25 -15.428 -1.245 -0.240 1.00 0.00 N ATOM 321 CA PHE A 25 -14.352 -2.081 0.280 1.00 0.00 C ATOM 322 C PHE A 25 -14.447 -2.206 1.798 1.00 0.00 C ATOM 323 O PHE A 25 -15.003 -1.337 2.470 1.00 0.00 O ATOM 324 CB PHE A 25 -12.992 -1.500 -0.111 1.00 0.00 C ATOM 325 CG PHE A 25 -12.935 -1.010 -1.530 1.00 0.00 C ATOM 326 CD1 PHE A 25 -13.559 0.172 -1.894 1.00 0.00 C ATOM 327 CD2 PHE A 25 -12.258 -1.731 -2.499 1.00 0.00 C ATOM 328 CE1 PHE A 25 -13.509 0.627 -3.198 1.00 0.00 C ATOM 329 CE2 PHE A 25 -12.203 -1.282 -3.805 1.00 0.00 C ATOM 330 CZ PHE A 25 -12.831 -0.102 -4.155 1.00 0.00 C ATOM 0 H PHE A 25 -15.690 -0.468 0.367 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.454 -3.075 -0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -12.752 -0.675 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -12.226 -2.261 0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.091 0.745 -1.149 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.767 -2.655 -2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -13.999 1.551 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -11.670 -1.853 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.792 0.250 -5.175 1.00 0.00 H new ATOM 340 N ARG A 26 -13.900 -3.294 2.331 1.00 0.00 N ATOM 341 CA ARG A 26 -13.924 -3.535 3.769 1.00 0.00 C ATOM 342 C ARG A 26 -12.921 -2.636 4.487 1.00 0.00 C ATOM 343 O ARG A 26 -13.286 -1.878 5.385 1.00 0.00 O ATOM 344 CB ARG A 26 -13.614 -5.003 4.067 1.00 0.00 C ATOM 345 CG ARG A 26 -12.295 -5.478 3.479 1.00 0.00 C ATOM 346 CD ARG A 26 -12.334 -6.963 3.152 1.00 0.00 C ATOM 347 NE ARG A 26 -12.198 -7.791 4.347 1.00 0.00 N ATOM 348 CZ ARG A 26 -12.209 -9.119 4.327 1.00 0.00 C ATOM 349 NH1 ARG A 26 -12.349 -9.766 3.178 1.00 0.00 N ATOM 350 NH2 ARG A 26 -12.079 -9.802 5.457 1.00 0.00 N ATOM 0 H ARG A 26 -13.435 -4.022 1.789 1.00 0.00 H new ATOM 0 HA ARG A 26 -14.924 -3.301 4.135 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.595 -5.150 5.147 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -14.421 -5.623 3.676 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.073 -4.911 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.488 -5.281 4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.273 -7.199 2.652 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.532 -7.201 2.453 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.088 -7.324 5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.448 -9.244 2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.357 -10.786 3.165 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.970 -9.307 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.088 -10.822 5.440 1.00 0.00 H new ATOM 364 N GLN A 27 -11.658 -2.729 4.086 1.00 0.00 N ATOM 365 CA GLN A 27 -10.603 -1.925 4.692 1.00 0.00 C ATOM 366 C GLN A 27 -10.246 -0.737 3.806 1.00 0.00 C ATOM 367 O GLN A 27 -10.216 -0.849 2.580 1.00 0.00 O ATOM 368 CB GLN A 27 -9.360 -2.781 4.942 1.00 0.00 C ATOM 369 CG GLN A 27 -9.564 -3.856 5.997 1.00 0.00 C ATOM 370 CD GLN A 27 -9.878 -3.281 7.364 1.00 0.00 C ATOM 371 OE1 GLN A 27 -10.971 -3.476 7.897 1.00 0.00 O ATOM 372 NE2 GLN A 27 -8.919 -2.566 7.940 1.00 0.00 N ATOM 0 H GLN A 27 -11.340 -3.353 3.344 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.973 -1.546 5.645 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.060 -3.254 4.007 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.539 -2.133 5.249 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.377 -4.513 5.688 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.666 -4.470 6.063 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.028 -2.429 7.463 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.073 -2.153 8.860 1.00 0.00 H new ATOM 381 N LYS A 28 -9.977 0.403 4.433 1.00 0.00 N ATOM 382 CA LYS A 28 -9.621 1.614 3.703 1.00 0.00 C ATOM 383 C LYS A 28 -8.465 1.350 2.743 1.00 0.00 C ATOM 384 O LYS A 28 -8.401 1.931 1.660 1.00 0.00 O ATOM 385 CB LYS A 28 -9.243 2.731 4.678 1.00 0.00 C ATOM 386 CG LYS A 28 -8.697 3.974 3.998 1.00 0.00 C ATOM 387 CD LYS A 28 -9.815 4.899 3.547 1.00 0.00 C ATOM 388 CE LYS A 28 -9.336 5.874 2.482 1.00 0.00 C ATOM 389 NZ LYS A 28 -10.437 6.275 1.563 1.00 0.00 N ATOM 0 H LYS A 28 -9.999 0.514 5.447 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.489 1.926 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.121 3.004 5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.498 2.354 5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.038 4.506 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.094 3.684 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.642 4.307 3.155 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.198 5.454 4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.922 6.761 2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.531 5.417 1.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.216 5.958 0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.327 5.838 1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.538 7.310 1.573 1.00 0.00 H new ATOM 403 N GLN A 29 -7.554 0.471 3.148 1.00 0.00 N ATOM 404 CA GLN A 29 -6.401 0.130 2.323 1.00 0.00 C ATOM 405 C GLN A 29 -6.836 -0.258 0.914 1.00 0.00 C ATOM 406 O GLN A 29 -6.246 0.182 -0.073 1.00 0.00 O ATOM 407 CB GLN A 29 -5.612 -1.015 2.960 1.00 0.00 C ATOM 408 CG GLN A 29 -4.505 -1.559 2.071 1.00 0.00 C ATOM 409 CD GLN A 29 -3.535 -2.447 2.824 1.00 0.00 C ATOM 410 OE1 GLN A 29 -3.880 -3.032 3.852 1.00 0.00 O ATOM 411 NE2 GLN A 29 -2.313 -2.554 2.316 1.00 0.00 N ATOM 0 H GLN A 29 -7.592 -0.018 4.042 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.761 1.010 2.256 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.177 -0.668 3.897 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.299 -1.825 3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.948 -2.124 1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.959 -0.727 1.626 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.070 -2.052 1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.617 -3.138 2.780 1.00 0.00 H new ATOM 420 N LEU A 30 -7.872 -1.086 0.827 1.00 0.00 N ATOM 421 CA LEU A 30 -8.386 -1.535 -0.462 1.00 0.00 C ATOM 422 C LEU A 30 -8.933 -0.361 -1.269 1.00 0.00 C ATOM 423 O LEU A 30 -8.630 -0.213 -2.454 1.00 0.00 O ATOM 424 CB LEU A 30 -9.481 -2.583 -0.260 1.00 0.00 C ATOM 425 CG LEU A 30 -9.003 -4.011 0.008 1.00 0.00 C ATOM 426 CD1 LEU A 30 -7.898 -4.394 -0.965 1.00 0.00 C ATOM 427 CD2 LEU A 30 -8.523 -4.152 1.445 1.00 0.00 C ATOM 0 H LEU A 30 -8.372 -1.460 1.634 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.562 -1.982 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.108 -2.268 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.114 -2.594 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.843 -4.690 -0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.570 -5.413 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.275 -4.333 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.057 -3.711 -0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.187 -5.174 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.697 -3.463 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.341 -3.919 2.126 1.00 0.00 H new ATOM 439 N LEU A 31 -9.739 0.472 -0.619 1.00 0.00 N ATOM 440 CA LEU A 31 -10.327 1.635 -1.275 1.00 0.00 C ATOM 441 C LEU A 31 -9.265 2.691 -1.565 1.00 0.00 C ATOM 442 O LEU A 31 -9.488 3.610 -2.353 1.00 0.00 O ATOM 443 CB LEU A 31 -11.432 2.232 -0.404 1.00 0.00 C ATOM 444 CG LEU A 31 -11.907 3.634 -0.788 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.369 3.663 -2.236 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.023 4.092 0.140 1.00 0.00 C ATOM 0 H LEU A 31 -10.000 0.364 0.361 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.757 1.309 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.290 1.560 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.079 2.260 0.627 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.069 4.323 -0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.703 4.669 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.542 3.379 -2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.193 2.962 -2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.349 5.092 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.863 3.402 0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.658 4.111 1.167 1.00 0.00 H new ATOM 458 N ASP A 32 -8.110 2.553 -0.924 1.00 0.00 N ATOM 459 CA ASP A 32 -7.012 3.493 -1.114 1.00 0.00 C ATOM 460 C ASP A 32 -6.195 3.132 -2.351 1.00 0.00 C ATOM 461 O ASP A 32 -5.855 3.998 -3.157 1.00 0.00 O ATOM 462 CB ASP A 32 -6.109 3.514 0.120 1.00 0.00 C ATOM 463 CG ASP A 32 -5.156 4.693 0.121 1.00 0.00 C ATOM 464 OD1 ASP A 32 -4.114 4.614 -0.562 1.00 0.00 O ATOM 465 OD2 ASP A 32 -5.453 5.694 0.805 1.00 0.00 O ATOM 0 H ASP A 32 -7.910 1.798 -0.268 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.438 4.486 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.726 3.549 1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.536 2.588 0.163 1.00 0.00 H new ATOM 470 N MET A 33 -5.884 1.848 -2.494 1.00 0.00 N ATOM 471 CA MET A 33 -5.107 1.372 -3.632 1.00 0.00 C ATOM 472 C MET A 33 -5.979 1.266 -4.879 1.00 0.00 C ATOM 473 O MET A 33 -5.491 1.390 -6.003 1.00 0.00 O ATOM 474 CB MET A 33 -4.480 0.013 -3.317 1.00 0.00 C ATOM 475 CG MET A 33 -5.494 -1.115 -3.213 1.00 0.00 C ATOM 476 SD MET A 33 -5.914 -1.822 -4.817 1.00 0.00 S ATOM 477 CE MET A 33 -6.973 -3.179 -4.322 1.00 0.00 C ATOM 0 H MET A 33 -6.158 1.119 -1.836 1.00 0.00 H new ATOM 0 HA MET A 33 -4.313 2.094 -3.825 1.00 0.00 H new ATOM 0 HB2 MET A 33 -3.755 -0.232 -4.093 1.00 0.00 H new ATOM 0 HB3 MET A 33 -3.931 0.084 -2.378 1.00 0.00 H new ATOM 0 HG2 MET A 33 -5.095 -1.898 -2.568 1.00 0.00 H new ATOM 0 HG3 MET A 33 -6.400 -0.741 -2.737 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.428 -3.627 -5.206 1.00 0.00 H new ATOM 0 HE2 MET A 33 -6.381 -3.930 -3.798 1.00 0.00 H new ATOM 0 HE3 MET A 33 -7.755 -2.807 -3.660 1.00 0.00 H new ATOM 487 N HIS A 34 -7.272 1.036 -4.674 1.00 0.00 N ATOM 488 CA HIS A 34 -8.213 0.914 -5.782 1.00 0.00 C ATOM 489 C HIS A 34 -8.302 2.220 -6.566 1.00 0.00 C ATOM 490 O HIS A 34 -8.294 2.219 -7.797 1.00 0.00 O ATOM 491 CB HIS A 34 -9.596 0.521 -5.263 1.00 0.00 C ATOM 492 CG HIS A 34 -10.721 1.050 -6.098 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.317 0.322 -7.107 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.360 2.243 -6.069 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.273 1.045 -7.663 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.320 2.215 -7.051 1.00 0.00 N ATOM 0 H HIS A 34 -7.692 0.930 -3.751 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.849 0.134 -6.451 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -9.664 -0.566 -5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.709 0.886 -4.242 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.153 3.064 -5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -12.908 0.733 -8.479 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.964 2.974 -7.272 1.00 0.00 H new ATOM 504 N PHE A 35 -8.387 3.332 -5.844 1.00 0.00 N ATOM 505 CA PHE A 35 -8.480 4.645 -6.471 1.00 0.00 C ATOM 506 C PHE A 35 -7.246 4.930 -7.323 1.00 0.00 C ATOM 507 O PHE A 35 -7.356 5.322 -8.485 1.00 0.00 O ATOM 508 CB PHE A 35 -8.640 5.733 -5.407 1.00 0.00 C ATOM 509 CG PHE A 35 -8.888 7.099 -5.979 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.908 7.745 -6.714 1.00 0.00 C ATOM 511 CD2 PHE A 35 -10.102 7.738 -5.781 1.00 0.00 C ATOM 512 CE1 PHE A 35 -8.133 9.003 -7.241 1.00 0.00 C ATOM 513 CE2 PHE A 35 -10.333 8.996 -6.305 1.00 0.00 C ATOM 514 CZ PHE A 35 -9.348 9.629 -7.037 1.00 0.00 C ATOM 0 H PHE A 35 -8.393 3.350 -4.824 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.357 4.648 -7.119 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.468 5.468 -4.749 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.741 5.763 -4.792 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.957 7.260 -6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.877 7.247 -5.211 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.360 9.496 -7.812 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -11.283 9.483 -6.142 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.527 10.611 -7.449 1.00 0.00 H new ATOM 524 N LYS A 36 -6.071 4.730 -6.736 1.00 0.00 N ATOM 525 CA LYS A 36 -4.815 4.963 -7.438 1.00 0.00 C ATOM 526 C LYS A 36 -4.543 3.854 -8.450 1.00 0.00 C ATOM 527 O LYS A 36 -3.578 3.919 -9.211 1.00 0.00 O ATOM 528 CB LYS A 36 -3.657 5.052 -6.441 1.00 0.00 C ATOM 529 CG LYS A 36 -3.364 6.467 -5.974 1.00 0.00 C ATOM 530 CD LYS A 36 -2.601 6.475 -4.660 1.00 0.00 C ATOM 531 CE LYS A 36 -3.461 5.967 -3.513 1.00 0.00 C ATOM 532 NZ LYS A 36 -3.290 4.504 -3.297 1.00 0.00 N ATOM 0 H LYS A 36 -5.963 4.407 -5.775 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.898 5.908 -7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.887 4.432 -5.574 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.760 4.637 -6.901 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.785 6.989 -6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.300 7.013 -5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.710 5.853 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.262 7.488 -4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.201 6.502 -2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.509 6.183 -3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.169 4.010 -3.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.512 4.154 -3.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.069 4.324 -2.297 1.00 0.00 H new ATOM 546 N ARG A 37 -5.401 2.839 -8.454 1.00 0.00 N ATOM 547 CA ARG A 37 -5.253 1.717 -9.372 1.00 0.00 C ATOM 548 C ARG A 37 -6.161 1.886 -10.587 1.00 0.00 C ATOM 549 O ARG A 37 -5.686 2.003 -11.718 1.00 0.00 O ATOM 550 CB ARG A 37 -5.575 0.402 -8.661 1.00 0.00 C ATOM 551 CG ARG A 37 -5.440 -0.822 -9.552 1.00 0.00 C ATOM 552 CD ARG A 37 -6.433 -1.907 -9.163 1.00 0.00 C ATOM 553 NE ARG A 37 -5.892 -2.803 -8.144 1.00 0.00 N ATOM 554 CZ ARG A 37 -6.322 -4.046 -7.956 1.00 0.00 C ATOM 555 NH1 ARG A 37 -7.291 -4.537 -8.715 1.00 0.00 N ATOM 556 NH2 ARG A 37 -5.780 -4.800 -7.008 1.00 0.00 N ATOM 0 H ARG A 37 -6.206 2.771 -7.831 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.218 1.693 -9.713 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.912 0.291 -7.803 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.593 0.448 -8.273 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.601 -0.536 -10.592 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.425 -1.214 -9.482 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.348 -1.445 -8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.704 -2.484 -10.047 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.144 -2.456 -7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.708 -3.960 -9.446 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.619 -5.492 -8.569 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.033 -4.425 -6.423 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.110 -5.754 -6.864 1.00 0.00 H new ATOM 570 N TYR A 38 -7.467 1.898 -10.347 1.00 0.00 N ATOM 571 CA TYR A 38 -8.441 2.049 -11.421 1.00 0.00 C ATOM 572 C TYR A 38 -8.395 3.459 -12.003 1.00 0.00 C ATOM 573 O TYR A 38 -7.997 3.656 -13.151 1.00 0.00 O ATOM 574 CB TYR A 38 -9.849 1.742 -10.908 1.00 0.00 C ATOM 575 CG TYR A 38 -10.121 0.265 -10.732 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.382 -0.495 -9.835 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.117 -0.370 -11.465 1.00 0.00 C ATOM 578 CE1 TYR A 38 -9.626 -1.845 -9.672 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.369 -1.718 -11.307 1.00 0.00 C ATOM 580 CZ TYR A 38 -10.621 -2.452 -10.409 1.00 0.00 C ATOM 581 OH TYR A 38 -10.869 -3.796 -10.250 1.00 0.00 O ATOM 0 H TYR A 38 -7.876 1.805 -9.417 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.187 1.341 -12.210 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.997 2.246 -9.953 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.578 2.157 -11.604 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.603 -0.023 -9.255 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.703 0.201 -12.170 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.041 -2.422 -8.971 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.148 -2.196 -11.883 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.602 -4.066 -10.842 1.00 0.00 H new ATOM 591 N HIS A 39 -8.806 4.436 -11.201 1.00 0.00 N ATOM 592 CA HIS A 39 -8.811 5.829 -11.635 1.00 0.00 C ATOM 593 C HIS A 39 -7.421 6.261 -12.090 1.00 0.00 C ATOM 594 O HIS A 39 -7.256 7.324 -12.690 1.00 0.00 O ATOM 595 CB HIS A 39 -9.295 6.736 -10.503 1.00 0.00 C ATOM 596 CG HIS A 39 -10.649 6.369 -9.978 1.00 0.00 C ATOM 597 ND1 HIS A 39 -11.757 6.229 -10.787 1.00 0.00 N ATOM 598 CD2 HIS A 39 -11.070 6.109 -8.718 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.801 5.902 -10.047 1.00 0.00 C ATOM 600 NE2 HIS A 39 -12.411 5.823 -8.787 1.00 0.00 N ATOM 0 H HIS A 39 -9.140 4.289 -10.248 1.00 0.00 H new ATOM 0 HA HIS A 39 -9.494 5.918 -12.479 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.575 6.698 -9.685 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -9.319 7.766 -10.859 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.464 6.124 -7.824 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.803 5.729 -10.410 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -13.009 5.588 -7.995 1.00 0.00 H new ATOM 608 N ASP A 40 -6.424 5.432 -11.802 1.00 0.00 N ATOM 609 CA ASP A 40 -5.048 5.728 -12.182 1.00 0.00 C ATOM 610 C ASP A 40 -4.264 4.444 -12.428 1.00 0.00 C ATOM 611 O ASP A 40 -3.985 3.672 -11.510 1.00 0.00 O ATOM 612 CB ASP A 40 -4.364 6.558 -11.094 1.00 0.00 C ATOM 613 CG ASP A 40 -3.089 7.216 -11.585 1.00 0.00 C ATOM 614 OD1 ASP A 40 -2.536 6.752 -12.603 1.00 0.00 O ATOM 615 OD2 ASP A 40 -2.644 8.195 -10.949 1.00 0.00 O ATOM 0 H ASP A 40 -6.543 4.549 -11.306 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.068 6.303 -13.108 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.052 7.325 -10.739 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.134 5.917 -10.242 1.00 0.00 H new ATOM 620 N PRO A 41 -3.898 4.207 -13.697 1.00 0.00 N ATOM 621 CA PRO A 41 -3.141 3.015 -14.093 1.00 0.00 C ATOM 622 C PRO A 41 -1.705 3.045 -13.582 1.00 0.00 C ATOM 623 O PRO A 41 -0.901 2.175 -13.914 1.00 0.00 O ATOM 624 CB PRO A 41 -3.166 3.073 -15.623 1.00 0.00 C ATOM 625 CG PRO A 41 -3.347 4.516 -15.945 1.00 0.00 C ATOM 626 CD PRO A 41 -4.196 5.083 -14.841 1.00 0.00 C ATOM 0 HA PRO A 41 -3.570 2.102 -13.680 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.240 2.686 -16.049 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.980 2.472 -16.029 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.386 5.027 -16.000 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.831 4.642 -16.914 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.939 6.121 -14.630 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.255 5.062 -15.098 1.00 0.00 H new ATOM 634 N ASN A 42 -1.390 4.051 -12.772 1.00 0.00 N ATOM 635 CA ASN A 42 -0.050 4.193 -12.215 1.00 0.00 C ATOM 636 C ASN A 42 0.196 3.160 -11.119 1.00 0.00 C ATOM 637 O ASN A 42 1.095 2.326 -11.227 1.00 0.00 O ATOM 638 CB ASN A 42 0.146 5.603 -11.656 1.00 0.00 C ATOM 639 CG ASN A 42 0.559 6.597 -12.725 1.00 0.00 C ATOM 640 OD1 ASN A 42 1.606 7.236 -12.622 1.00 0.00 O ATOM 641 ND2 ASN A 42 -0.265 6.731 -13.758 1.00 0.00 N ATOM 0 H ASN A 42 -2.045 4.780 -12.487 1.00 0.00 H new ATOM 0 HA ASN A 42 0.669 4.024 -13.016 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.781 5.938 -11.191 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.905 5.579 -10.874 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.040 7.385 -14.508 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -1.122 6.180 -13.801 1.00 0.00 H new ATOM 708 N ALA A 47 -0.407 -8.843 -7.520 1.00 0.00 N ATOM 709 CA ALA A 47 -1.445 -9.863 -7.437 1.00 0.00 C ATOM 710 C ALA A 47 -1.050 -11.113 -8.216 1.00 0.00 C ATOM 711 O ALA A 47 -1.041 -11.112 -9.447 1.00 0.00 O ATOM 712 CB ALA A 47 -2.767 -9.313 -7.952 1.00 0.00 C ATOM 0 HA ALA A 47 -1.563 -10.142 -6.390 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.533 -10.085 -7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.063 -8.454 -7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.653 -9.005 -8.991 1.00 0.00 H new ATOM 718 N PHE A 48 -0.724 -12.177 -7.491 1.00 0.00 N ATOM 719 CA PHE A 48 -0.326 -13.434 -8.115 1.00 0.00 C ATOM 720 C PHE A 48 -1.321 -14.543 -7.786 1.00 0.00 C ATOM 721 O PHE A 48 -1.449 -14.957 -6.633 1.00 0.00 O ATOM 722 CB PHE A 48 1.075 -13.837 -7.652 1.00 0.00 C ATOM 723 CG PHE A 48 2.144 -12.861 -8.054 1.00 0.00 C ATOM 724 CD1 PHE A 48 2.165 -11.581 -7.525 1.00 0.00 C ATOM 725 CD2 PHE A 48 3.126 -13.223 -8.962 1.00 0.00 C ATOM 726 CE1 PHE A 48 3.147 -10.680 -7.895 1.00 0.00 C ATOM 727 CE2 PHE A 48 4.110 -12.327 -9.335 1.00 0.00 C ATOM 728 CZ PHE A 48 4.121 -11.054 -8.799 1.00 0.00 C ATOM 0 H PHE A 48 -0.727 -12.195 -6.471 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.316 -13.287 -9.195 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.075 -13.937 -6.567 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.316 -14.817 -8.063 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.407 -11.283 -6.816 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.122 -14.217 -9.383 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.152 -9.684 -7.477 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.869 -12.622 -10.044 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.890 -10.353 -9.087 1.00 0.00 H new ATOM 738 N VAL A 49 -2.025 -15.021 -8.807 1.00 0.00 N ATOM 739 CA VAL A 49 -3.009 -16.082 -8.628 1.00 0.00 C ATOM 740 C VAL A 49 -2.396 -17.451 -8.902 1.00 0.00 C ATOM 741 O VAL A 49 -1.551 -17.600 -9.785 1.00 0.00 O ATOM 742 CB VAL A 49 -4.225 -15.882 -9.551 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.952 -17.200 -9.770 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.165 -14.834 -8.974 1.00 0.00 C ATOM 0 H VAL A 49 -1.932 -14.690 -9.767 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.339 -16.036 -7.590 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.870 -15.526 -10.518 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.808 -17.039 -10.425 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.273 -17.918 -10.231 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.296 -17.589 -8.812 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.019 -14.705 -9.639 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.514 -15.159 -7.994 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.636 -13.886 -8.875 1.00 0.00 H new ATOM 754 N CYS A 50 -2.829 -18.450 -8.140 1.00 0.00 N ATOM 755 CA CYS A 50 -2.324 -19.808 -8.300 1.00 0.00 C ATOM 756 C CYS A 50 -2.899 -20.458 -9.556 1.00 0.00 C ATOM 757 O CYS A 50 -4.086 -20.320 -9.851 1.00 0.00 O ATOM 758 CB CYS A 50 -2.672 -20.652 -7.072 1.00 0.00 C ATOM 759 SG CYS A 50 -1.700 -22.185 -6.924 1.00 0.00 S ATOM 0 H CYS A 50 -3.529 -18.344 -7.405 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.240 -19.756 -8.402 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.520 -20.050 -6.176 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.731 -20.908 -7.108 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.530 -21.911 -6.428 1.00 0.00 H new ATOM 764 N SER A 51 -2.048 -21.167 -10.291 1.00 0.00 N ATOM 765 CA SER A 51 -2.469 -21.835 -11.516 1.00 0.00 C ATOM 766 C SER A 51 -2.938 -23.258 -11.226 1.00 0.00 C ATOM 767 O SER A 51 -3.374 -23.977 -12.125 1.00 0.00 O ATOM 768 CB SER A 51 -1.323 -21.860 -12.529 1.00 0.00 C ATOM 769 OG SER A 51 -1.330 -20.696 -13.336 1.00 0.00 O ATOM 0 H SER A 51 -1.063 -21.293 -10.059 1.00 0.00 H new ATOM 0 HA SER A 51 -3.304 -21.275 -11.937 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.371 -21.936 -12.004 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.411 -22.744 -13.160 1.00 0.00 H new ATOM 0 HG SER A 51 -0.587 -20.736 -13.974 1.00 0.00 H new ATOM 775 N LYS A 52 -2.844 -23.658 -9.962 1.00 0.00 N ATOM 776 CA LYS A 52 -3.258 -24.994 -9.550 1.00 0.00 C ATOM 777 C LYS A 52 -4.698 -24.986 -9.047 1.00 0.00 C ATOM 778 O LYS A 52 -5.560 -25.679 -9.590 1.00 0.00 O ATOM 779 CB LYS A 52 -2.328 -25.524 -8.456 1.00 0.00 C ATOM 780 CG LYS A 52 -0.891 -25.704 -8.915 1.00 0.00 C ATOM 781 CD LYS A 52 -0.211 -26.848 -8.182 1.00 0.00 C ATOM 782 CE LYS A 52 1.075 -27.269 -8.878 1.00 0.00 C ATOM 783 NZ LYS A 52 0.824 -28.277 -9.945 1.00 0.00 N ATOM 0 H LYS A 52 -2.485 -23.076 -9.205 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.198 -25.650 -10.419 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.347 -24.837 -7.610 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.709 -26.481 -8.099 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.872 -25.896 -9.988 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.336 -24.781 -8.746 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.010 -26.546 -7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.890 -27.699 -8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.556 -26.393 -9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.767 -27.682 -8.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.725 -28.538 -10.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.388 -29.124 -9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.184 -27.875 -10.659 1.00 0.00 H new ATOM 797 N CYS A 53 -4.953 -24.198 -8.008 1.00 0.00 N ATOM 798 CA CYS A 53 -6.289 -24.098 -7.432 1.00 0.00 C ATOM 799 C CYS A 53 -6.993 -22.831 -7.908 1.00 0.00 C ATOM 800 O CYS A 53 -8.181 -22.850 -8.226 1.00 0.00 O ATOM 801 CB CYS A 53 -6.210 -24.109 -5.904 1.00 0.00 C ATOM 802 SG CYS A 53 -5.242 -22.736 -5.200 1.00 0.00 S ATOM 0 H CYS A 53 -4.251 -23.619 -7.547 1.00 0.00 H new ATOM 0 HA CYS A 53 -6.867 -24.960 -7.765 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -7.221 -24.072 -5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.771 -25.053 -5.580 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.098 -22.653 -5.813 1.00 0.00 H new ATOM 807 N GLY A 54 -6.250 -21.729 -7.953 1.00 0.00 N ATOM 808 CA GLY A 54 -6.819 -20.468 -8.390 1.00 0.00 C ATOM 809 C GLY A 54 -7.004 -19.488 -7.248 1.00 0.00 C ATOM 810 O GLY A 54 -7.970 -18.726 -7.224 1.00 0.00 O ATOM 0 H GLY A 54 -5.264 -21.688 -7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.171 -20.023 -9.145 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.782 -20.653 -8.865 1.00 0.00 H new ATOM 814 N LYS A 55 -6.076 -19.508 -6.297 1.00 0.00 N ATOM 815 CA LYS A 55 -6.140 -18.616 -5.146 1.00 0.00 C ATOM 816 C LYS A 55 -5.360 -17.331 -5.409 1.00 0.00 C ATOM 817 O LYS A 55 -4.366 -17.333 -6.136 1.00 0.00 O ATOM 818 CB LYS A 55 -5.587 -19.315 -3.902 1.00 0.00 C ATOM 819 CG LYS A 55 -6.237 -18.857 -2.608 1.00 0.00 C ATOM 820 CD LYS A 55 -5.745 -19.666 -1.419 1.00 0.00 C ATOM 821 CE LYS A 55 -6.417 -19.226 -0.128 1.00 0.00 C ATOM 822 NZ LYS A 55 -7.797 -19.773 -0.007 1.00 0.00 N ATOM 0 H LYS A 55 -5.270 -20.133 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.185 -18.357 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.726 -20.391 -4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.513 -19.137 -3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.021 -17.801 -2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.320 -18.952 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.943 -20.724 -1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.665 -19.555 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.820 -19.555 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.453 -18.137 -0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.221 -19.450 0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.374 -19.439 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.761 -20.812 -0.017 1.00 0.00 H new ATOM 836 N THR A 56 -5.816 -16.235 -4.812 1.00 0.00 N ATOM 837 CA THR A 56 -5.161 -14.944 -4.981 1.00 0.00 C ATOM 838 C THR A 56 -4.146 -14.692 -3.872 1.00 0.00 C ATOM 839 O THR A 56 -4.444 -14.872 -2.691 1.00 0.00 O ATOM 840 CB THR A 56 -6.184 -13.792 -4.995 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.180 -14.010 -3.989 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.850 -13.677 -6.358 1.00 0.00 C ATOM 0 H THR A 56 -6.637 -16.215 -4.207 1.00 0.00 H new ATOM 0 HA THR A 56 -4.646 -14.975 -5.941 1.00 0.00 H new ATOM 0 HB THR A 56 -5.655 -12.862 -4.787 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.826 -13.273 -4.003 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.568 -12.857 -6.344 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.093 -13.483 -7.118 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.367 -14.608 -6.590 1.00 0.00 H new ATOM 850 N PHE A 57 -2.945 -14.275 -4.260 1.00 0.00 N ATOM 851 CA PHE A 57 -1.885 -13.999 -3.297 1.00 0.00 C ATOM 852 C PHE A 57 -1.395 -12.559 -3.426 1.00 0.00 C ATOM 853 O PHE A 57 -1.485 -11.953 -4.494 1.00 0.00 O ATOM 854 CB PHE A 57 -0.718 -14.967 -3.501 1.00 0.00 C ATOM 855 CG PHE A 57 -1.053 -16.390 -3.158 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.760 -17.183 -4.047 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.661 -16.935 -1.945 1.00 0.00 C ATOM 858 CE1 PHE A 57 -2.070 -18.494 -3.735 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.968 -18.245 -1.628 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.674 -19.025 -2.523 1.00 0.00 C ATOM 0 H PHE A 57 -2.682 -14.121 -5.233 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.292 -14.137 -2.295 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.394 -14.919 -4.541 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.124 -14.643 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -2.073 -16.772 -4.996 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.110 -16.330 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.621 -19.102 -4.438 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.656 -18.659 -0.680 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.916 -20.048 -2.276 1.00 0.00 H new ATOM 870 N THR A 58 -0.875 -12.017 -2.329 1.00 0.00 N ATOM 871 CA THR A 58 -0.372 -10.649 -2.317 1.00 0.00 C ATOM 872 C THR A 58 1.063 -10.586 -2.828 1.00 0.00 C ATOM 873 O THR A 58 1.486 -9.580 -3.396 1.00 0.00 O ATOM 874 CB THR A 58 -0.429 -10.042 -0.903 1.00 0.00 C ATOM 875 OG1 THR A 58 0.028 -8.685 -0.934 1.00 0.00 O ATOM 876 CG2 THR A 58 0.423 -10.847 0.066 1.00 0.00 C ATOM 0 H THR A 58 -0.791 -12.505 -1.437 1.00 0.00 H new ATOM 0 HA THR A 58 -1.016 -10.070 -2.979 1.00 0.00 H new ATOM 0 HB THR A 58 -1.464 -10.069 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.013 -8.305 -0.031 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.367 -10.399 1.058 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.055 -11.872 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 58 1.459 -10.848 -0.274 1.00 0.00 H new ATOM 884 N ARG A 59 1.807 -11.668 -2.622 1.00 0.00 N ATOM 885 CA ARG A 59 3.195 -11.736 -3.062 1.00 0.00 C ATOM 886 C ARG A 59 3.414 -12.925 -3.992 1.00 0.00 C ATOM 887 O ARG A 59 2.685 -13.916 -3.931 1.00 0.00 O ATOM 888 CB ARG A 59 4.130 -11.840 -1.855 1.00 0.00 C ATOM 889 CG ARG A 59 5.594 -11.997 -2.231 1.00 0.00 C ATOM 890 CD ARG A 59 6.458 -12.260 -1.007 1.00 0.00 C ATOM 891 NE ARG A 59 7.835 -11.816 -1.204 1.00 0.00 N ATOM 892 CZ ARG A 59 8.857 -12.245 -0.472 1.00 0.00 C ATOM 893 NH1 ARG A 59 8.658 -13.124 0.500 1.00 0.00 N ATOM 894 NH2 ARG A 59 10.082 -11.794 -0.712 1.00 0.00 N ATOM 0 H ARG A 59 1.472 -12.509 -2.153 1.00 0.00 H new ATOM 0 HA ARG A 59 3.421 -10.822 -3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.015 -10.948 -1.239 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.827 -12.690 -1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.703 -12.819 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.940 -11.095 -2.735 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.031 -11.747 -0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.450 -13.326 -0.780 1.00 0.00 H new ATOM 0 HE ARG A 59 8.022 -11.140 -1.944 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.718 -13.473 0.688 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.445 -13.452 1.060 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.239 -11.117 -1.459 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.866 -12.124 -0.149 1.00 0.00 H new ATOM 908 N ARG A 60 4.421 -12.820 -4.852 1.00 0.00 N ATOM 909 CA ARG A 60 4.735 -13.885 -5.796 1.00 0.00 C ATOM 910 C ARG A 60 5.362 -15.078 -5.081 1.00 0.00 C ATOM 911 O ARG A 60 4.751 -16.141 -4.973 1.00 0.00 O ATOM 912 CB ARG A 60 5.684 -13.372 -6.881 1.00 0.00 C ATOM 913 CG ARG A 60 5.887 -14.351 -8.026 1.00 0.00 C ATOM 914 CD ARG A 60 7.053 -15.289 -7.756 1.00 0.00 C ATOM 915 NE ARG A 60 7.059 -16.431 -8.666 1.00 0.00 N ATOM 916 CZ ARG A 60 8.146 -17.141 -8.948 1.00 0.00 C ATOM 917 NH1 ARG A 60 9.308 -16.828 -8.393 1.00 0.00 N ATOM 918 NH2 ARG A 60 8.070 -18.167 -9.786 1.00 0.00 N ATOM 0 H ARG A 60 5.034 -12.007 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 60 3.804 -14.209 -6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.294 -12.436 -7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.651 -13.148 -6.430 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.977 -14.933 -8.174 1.00 0.00 H new ATOM 0 HG3 ARG A 60 6.068 -13.801 -8.949 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.990 -14.741 -7.856 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.001 -15.646 -6.727 1.00 0.00 H new ATOM 0 HE ARG A 60 6.180 -16.698 -9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.369 -16.040 -7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.141 -17.375 -8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 60 7.177 -18.411 -10.214 1.00 0.00 H new ATOM 0 HH22 ARG A 60 8.905 -18.712 -10.002 1.00 0.00 H new ATOM 932 N ASN A 61 6.584 -14.894 -4.594 1.00 0.00 N ATOM 933 CA ASN A 61 7.294 -15.956 -3.890 1.00 0.00 C ATOM 934 C ASN A 61 6.337 -16.771 -3.025 1.00 0.00 C ATOM 935 O ASN A 61 6.288 -17.998 -3.119 1.00 0.00 O ATOM 936 CB ASN A 61 8.406 -15.365 -3.020 1.00 0.00 C ATOM 937 CG ASN A 61 9.293 -16.433 -2.410 1.00 0.00 C ATOM 938 OD1 ASN A 61 9.241 -16.685 -1.206 1.00 0.00 O ATOM 939 ND2 ASN A 61 10.112 -17.068 -3.241 1.00 0.00 N ATOM 0 H ASN A 61 7.104 -14.020 -4.674 1.00 0.00 H new ATOM 0 HA ASN A 61 7.736 -16.618 -4.635 1.00 0.00 H new ATOM 0 HB2 ASN A 61 9.015 -14.691 -3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.962 -14.767 -2.224 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.731 -17.798 -2.888 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.121 -16.826 -4.232 1.00 0.00 H new ATOM 946 N THR A 62 5.574 -16.080 -2.183 1.00 0.00 N ATOM 947 CA THR A 62 4.618 -16.738 -1.302 1.00 0.00 C ATOM 948 C THR A 62 3.719 -17.692 -2.081 1.00 0.00 C ATOM 949 O THR A 62 3.466 -18.815 -1.646 1.00 0.00 O ATOM 950 CB THR A 62 3.739 -15.713 -0.561 1.00 0.00 C ATOM 951 OG1 THR A 62 4.565 -14.781 0.147 1.00 0.00 O ATOM 952 CG2 THR A 62 2.801 -16.408 0.413 1.00 0.00 C ATOM 0 H THR A 62 5.600 -15.064 -2.093 1.00 0.00 H new ATOM 0 HA THR A 62 5.198 -17.303 -0.572 1.00 0.00 H new ATOM 0 HB THR A 62 3.140 -15.180 -1.299 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.999 -14.131 0.614 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.191 -15.664 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.154 -17.095 -0.132 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.385 -16.964 1.146 1.00 0.00 H new ATOM 960 N MET A 63 3.240 -17.237 -3.234 1.00 0.00 N ATOM 961 CA MET A 63 2.370 -18.052 -4.074 1.00 0.00 C ATOM 962 C MET A 63 3.143 -19.212 -4.693 1.00 0.00 C ATOM 963 O MET A 63 2.735 -20.368 -4.588 1.00 0.00 O ATOM 964 CB MET A 63 1.742 -17.197 -5.176 1.00 0.00 C ATOM 965 CG MET A 63 0.676 -17.926 -5.978 1.00 0.00 C ATOM 966 SD MET A 63 1.359 -18.826 -7.383 1.00 0.00 S ATOM 967 CE MET A 63 1.361 -17.546 -8.636 1.00 0.00 C ATOM 0 H MET A 63 3.439 -16.309 -3.608 1.00 0.00 H new ATOM 0 HA MET A 63 1.579 -18.460 -3.445 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.302 -16.307 -4.727 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.526 -16.858 -5.853 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.149 -18.623 -5.326 1.00 0.00 H new ATOM 0 HG3 MET A 63 -0.060 -17.206 -6.336 1.00 0.00 H new ATOM 0 HE1 MET A 63 1.338 -18.005 -9.625 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.484 -16.912 -8.509 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.263 -16.942 -8.538 1.00 0.00 H new ATOM 977 N ALA A 64 4.261 -18.895 -5.338 1.00 0.00 N ATOM 978 CA ALA A 64 5.092 -19.911 -5.972 1.00 0.00 C ATOM 979 C ALA A 64 5.306 -21.102 -5.044 1.00 0.00 C ATOM 980 O ALA A 64 5.098 -22.251 -5.435 1.00 0.00 O ATOM 981 CB ALA A 64 6.429 -19.316 -6.387 1.00 0.00 C ATOM 0 H ALA A 64 4.612 -17.942 -5.435 1.00 0.00 H new ATOM 0 HA ALA A 64 4.573 -20.266 -6.862 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.039 -20.086 -6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.262 -18.502 -7.093 1.00 0.00 H new ATOM 0 HB3 ALA A 64 6.945 -18.933 -5.507 1.00 0.00 H new ATOM 987 N ARG A 65 5.724 -20.821 -3.814 1.00 0.00 N ATOM 988 CA ARG A 65 5.969 -21.869 -2.832 1.00 0.00 C ATOM 989 C ARG A 65 4.697 -22.667 -2.560 1.00 0.00 C ATOM 990 O ARG A 65 4.725 -23.896 -2.489 1.00 0.00 O ATOM 991 CB ARG A 65 6.493 -21.264 -1.528 1.00 0.00 C ATOM 992 CG ARG A 65 7.767 -20.453 -1.702 1.00 0.00 C ATOM 993 CD ARG A 65 8.590 -20.429 -0.424 1.00 0.00 C ATOM 994 NE ARG A 65 9.005 -21.768 -0.014 1.00 0.00 N ATOM 995 CZ ARG A 65 10.028 -22.003 0.800 1.00 0.00 C ATOM 996 NH1 ARG A 65 10.736 -20.995 1.289 1.00 0.00 N ATOM 997 NH2 ARG A 65 10.345 -23.250 1.126 1.00 0.00 N ATOM 0 H ARG A 65 5.900 -19.875 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 65 6.721 -22.545 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.722 -20.625 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.678 -22.066 -0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.362 -20.877 -2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.514 -19.433 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.472 -19.806 -0.573 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.006 -19.970 0.374 1.00 0.00 H new ATOM 0 HE ARG A 65 8.481 -22.566 -0.372 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.496 -20.035 1.041 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.521 -21.179 1.914 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.803 -24.029 0.751 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.131 -23.430 1.751 1.00 0.00 H new ATOM 1011 N HIS A 66 3.582 -21.959 -2.407 1.00 0.00 N ATOM 1012 CA HIS A 66 2.299 -22.601 -2.143 1.00 0.00 C ATOM 1013 C HIS A 66 1.965 -23.616 -3.232 1.00 0.00 C ATOM 1014 O HIS A 66 1.596 -24.753 -2.942 1.00 0.00 O ATOM 1015 CB HIS A 66 1.190 -21.552 -2.049 1.00 0.00 C ATOM 1016 CG HIS A 66 -0.176 -22.099 -2.327 1.00 0.00 C ATOM 1017 ND1 HIS A 66 -0.909 -22.803 -1.395 1.00 0.00 N ATOM 1018 CD2 HIS A 66 -0.944 -22.040 -3.440 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -2.067 -23.155 -1.923 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -2.113 -22.704 -3.164 1.00 0.00 N ATOM 0 H HIS A 66 3.541 -20.941 -2.461 1.00 0.00 H new ATOM 0 HA HIS A 66 2.373 -23.127 -1.191 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.200 -21.112 -1.052 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.401 -20.748 -2.754 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.685 -21.560 -4.372 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -2.844 -23.716 -1.425 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -2.891 -22.829 -3.812 1.00 0.00 H new ATOM 1028 N ALA A 67 2.096 -23.196 -4.486 1.00 0.00 N ATOM 1029 CA ALA A 67 1.809 -24.068 -5.618 1.00 0.00 C ATOM 1030 C ALA A 67 2.450 -25.439 -5.431 1.00 0.00 C ATOM 1031 O ALA A 67 1.838 -26.466 -5.724 1.00 0.00 O ATOM 1032 CB ALA A 67 2.292 -23.430 -6.912 1.00 0.00 C ATOM 0 H ALA A 67 2.399 -22.257 -4.744 1.00 0.00 H new ATOM 0 HA ALA A 67 0.729 -24.205 -5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.071 -24.092 -7.749 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.784 -22.477 -7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.368 -23.263 -6.856 1.00 0.00 H new ATOM 1038 N ASP A 68 3.685 -25.448 -4.941 1.00 0.00 N ATOM 1039 CA ASP A 68 4.409 -26.693 -4.715 1.00 0.00 C ATOM 1040 C ASP A 68 3.612 -27.629 -3.811 1.00 0.00 C ATOM 1041 O ASP A 68 3.413 -28.799 -4.134 1.00 0.00 O ATOM 1042 CB ASP A 68 5.777 -26.407 -4.093 1.00 0.00 C ATOM 1043 CG ASP A 68 6.582 -25.408 -4.901 1.00 0.00 C ATOM 1044 OD1 ASP A 68 6.477 -25.429 -6.144 1.00 0.00 O ATOM 1045 OD2 ASP A 68 7.318 -24.606 -4.289 1.00 0.00 O ATOM 0 H ASP A 68 4.205 -24.607 -4.693 1.00 0.00 H new ATOM 0 HA ASP A 68 4.551 -27.181 -5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.640 -26.026 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 68 6.337 -27.338 -4.010 1.00 0.00 H new ATOM 1050 N ASN A 69 3.158 -27.104 -2.677 1.00 0.00 N ATOM 1051 CA ASN A 69 2.384 -27.892 -1.726 1.00 0.00 C ATOM 1052 C ASN A 69 0.900 -27.870 -2.081 1.00 0.00 C ATOM 1053 O ASN A 69 0.076 -28.471 -1.391 1.00 0.00 O ATOM 1054 CB ASN A 69 2.587 -27.360 -0.306 1.00 0.00 C ATOM 1055 CG ASN A 69 3.885 -27.843 0.312 1.00 0.00 C ATOM 1056 OD1 ASN A 69 4.253 -29.010 0.177 1.00 0.00 O ATOM 1057 ND2 ASN A 69 4.585 -26.945 0.996 1.00 0.00 N ATOM 0 H ASN A 69 3.313 -26.136 -2.395 1.00 0.00 H new ATOM 0 HA ASN A 69 2.736 -28.922 -1.775 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.580 -26.270 -0.325 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.751 -27.673 0.320 1.00 0.00 H new ATOM 0 HD21 ASN A 69 5.466 -27.212 1.435 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.242 -25.988 1.082 1.00 0.00 H new ATOM 1064 N CYS A 70 0.567 -27.174 -3.163 1.00 0.00 N ATOM 1065 CA CYS A 70 -0.816 -27.073 -3.612 1.00 0.00 C ATOM 1066 C CYS A 70 -1.228 -28.319 -4.392 1.00 0.00 C ATOM 1067 O CYS A 70 -0.416 -28.918 -5.097 1.00 0.00 O ATOM 1068 CB CYS A 70 -1.003 -25.828 -4.481 1.00 0.00 C ATOM 1069 SG CYS A 70 -2.676 -25.653 -5.180 1.00 0.00 S ATOM 0 H CYS A 70 1.237 -26.671 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 70 -1.452 -26.991 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.776 -24.944 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.281 -25.856 -5.297 1.00 0.00 H new ATOM 0 HG CYS A 70 -3.118 -24.452 -4.953 1.00 0.00 H new ATOM 1074 N ALA A 71 -2.493 -28.702 -4.260 1.00 0.00 N ATOM 1075 CA ALA A 71 -3.013 -29.873 -4.954 1.00 0.00 C ATOM 1076 C ALA A 71 -3.930 -29.469 -6.103 1.00 0.00 C ATOM 1077 O ALA A 71 -3.824 -29.996 -7.209 1.00 0.00 O ATOM 1078 CB ALA A 71 -3.752 -30.779 -3.979 1.00 0.00 C ATOM 0 H ALA A 71 -3.177 -28.218 -3.678 1.00 0.00 H new ATOM 0 HA ALA A 71 -2.169 -30.420 -5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -4.135 -31.650 -4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -3.068 -31.104 -3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -4.582 -30.232 -3.532 1.00 0.00 H new ATOM 1084 N GLY A 72 -4.832 -28.530 -5.832 1.00 0.00 N ATOM 1085 CA GLY A 72 -5.756 -28.072 -6.853 1.00 0.00 C ATOM 1086 C GLY A 72 -6.924 -27.299 -6.274 1.00 0.00 C ATOM 1087 O GLY A 72 -6.922 -26.912 -5.105 1.00 0.00 O ATOM 0 H GLY A 72 -4.939 -28.079 -4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.223 -27.440 -7.564 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.133 -28.930 -7.409 1.00 0.00 H new ATOM 1091 N PRO A 73 -7.950 -27.060 -7.104 1.00 0.00 N ATOM 1092 CA PRO A 73 -9.148 -26.324 -6.690 1.00 0.00 C ATOM 1093 C PRO A 73 -10.002 -27.114 -5.703 1.00 0.00 C ATOM 1094 O PRO A 73 -9.661 -28.238 -5.334 1.00 0.00 O ATOM 1095 CB PRO A 73 -9.907 -26.113 -8.002 1.00 0.00 C ATOM 1096 CG PRO A 73 -9.452 -27.223 -8.885 1.00 0.00 C ATOM 1097 CD PRO A 73 -8.021 -27.491 -8.510 1.00 0.00 C ATOM 0 HA PRO A 73 -8.898 -25.398 -6.173 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -10.985 -26.148 -7.846 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -9.680 -25.141 -8.439 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -10.066 -28.112 -8.742 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -9.534 -26.945 -9.936 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -7.767 -28.545 -8.620 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -7.329 -26.929 -9.138 1.00 0.00 H new