USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 632 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 37 GLN : amide:sc= -2.45 K(o=-2.4,f=-5!) USER MOD Set 1.2: A 53 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 25 GLN : amide:sc= 0 X(o=-4.1,f=-4.1) USER MOD Set 2.2: A 77 GLN : amide:sc= -4.08! C(o=-4.1!,f=-11!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 33:sc= -2.62! USER MOD Single : A 24 GLN :FLIP amide:sc= -0.268 F(o=-0.87,f=-0.27) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -55:sc= 0.0479 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.3!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.349 K(o=-0.35,f=-2.5!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 76 MET CE :methyl 168:sc= -7.26! (180deg=-7.39!) USER MOD Single : A 78 ASN : amide:sc= -0.28 K(o=-0.28,f=-2.2!) USER MOD Single : A 81 ASN : amide:sc= -0.808 K(o=-0.81,f=-1.7!) USER MOD Single : A 91 TYR OH : rot 70:sc= 0.123! USER MOD Single : A 92 GLN :FLIP amide:sc= 0.522 F(o=0,f=0.52) USER MOD ----------------------------------------------------------------- ATOM 212 N VAL A 18 -8.273 2.586 -6.666 1.00 0.00 N ATOM 213 CA VAL A 18 -7.870 1.817 -5.500 1.00 0.00 C ATOM 214 C VAL A 18 -8.630 0.489 -5.483 1.00 0.00 C ATOM 215 O VAL A 18 -9.757 0.409 -5.970 1.00 0.00 O ATOM 216 CB VAL A 18 -8.081 2.643 -4.230 1.00 0.00 C ATOM 217 CG1 VAL A 18 -7.945 1.771 -2.980 1.00 0.00 C ATOM 218 CG2 VAL A 18 -7.114 3.827 -4.179 1.00 0.00 C ATOM 0 HA VAL A 18 -6.807 1.582 -5.546 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.096 3.040 -4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.099 2.383 -2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.691 0.976 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.948 1.332 -2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.285 4.398 -3.266 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.088 3.459 -4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.279 4.469 -5.044 1.00 0.00 H new ATOM 228 N SER A 19 -7.983 -0.519 -4.918 1.00 0.00 N ATOM 229 CA SER A 19 -8.584 -1.839 -4.831 1.00 0.00 C ATOM 230 C SER A 19 -9.150 -2.065 -3.428 1.00 0.00 C ATOM 231 O SER A 19 -8.663 -1.487 -2.457 1.00 0.00 O ATOM 232 CB SER A 19 -7.569 -2.931 -5.176 1.00 0.00 C ATOM 233 OG SER A 19 -8.001 -3.735 -6.270 1.00 0.00 O ATOM 0 H SER A 19 -7.048 -0.449 -4.516 1.00 0.00 H new ATOM 0 HA SER A 19 -9.396 -1.893 -5.557 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.611 -2.472 -5.420 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.406 -3.563 -4.303 1.00 0.00 H new ATOM 0 HG SER A 19 -7.325 -4.419 -6.460 1.00 0.00 H new ATOM 239 N PRO A 20 -10.198 -2.929 -3.363 1.00 0.00 N ATOM 240 CA PRO A 20 -10.836 -3.239 -2.094 1.00 0.00 C ATOM 241 C PRO A 20 -9.965 -4.178 -1.258 1.00 0.00 C ATOM 242 O PRO A 20 -10.239 -4.400 -0.079 1.00 0.00 O ATOM 243 CB PRO A 20 -12.178 -3.847 -2.467 1.00 0.00 C ATOM 244 CG PRO A 20 -12.050 -4.283 -3.917 1.00 0.00 C ATOM 245 CD PRO A 20 -10.802 -3.632 -4.491 1.00 0.00 C ATOM 0 HA PRO A 20 -10.974 -2.359 -1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.415 -4.695 -1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.982 -3.121 -2.347 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.980 -5.369 -3.984 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.932 -3.985 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.121 -4.376 -4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.050 -2.944 -5.299 1.00 0.00 H new ATOM 253 N ASP A 21 -8.933 -4.705 -1.900 1.00 0.00 N ATOM 254 CA ASP A 21 -8.020 -5.615 -1.230 1.00 0.00 C ATOM 255 C ASP A 21 -6.742 -4.863 -0.852 1.00 0.00 C ATOM 256 O ASP A 21 -5.804 -5.455 -0.320 1.00 0.00 O ATOM 257 CB ASP A 21 -7.631 -6.778 -2.145 1.00 0.00 C ATOM 258 CG ASP A 21 -8.773 -7.349 -2.987 1.00 0.00 C ATOM 259 OD1 ASP A 21 -9.891 -7.445 -2.436 1.00 0.00 O ATOM 260 OD2 ASP A 21 -8.503 -7.676 -4.163 1.00 0.00 O ATOM 0 H ASP A 21 -8.709 -4.519 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 21 -8.522 -6.005 -0.345 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.838 -6.444 -2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.216 -7.579 -1.533 1.00 0.00 H new ATOM 265 N ILE A 22 -6.747 -3.570 -1.141 1.00 0.00 N ATOM 266 CA ILE A 22 -5.600 -2.731 -0.838 1.00 0.00 C ATOM 267 C ILE A 22 -5.052 -3.103 0.541 1.00 0.00 C ATOM 268 O ILE A 22 -3.840 -3.102 0.751 1.00 0.00 O ATOM 269 CB ILE A 22 -5.968 -1.252 -0.975 1.00 0.00 C ATOM 270 CG1 ILE A 22 -4.811 -0.356 -0.526 1.00 0.00 C ATOM 271 CG2 ILE A 22 -7.262 -0.937 -0.224 1.00 0.00 C ATOM 272 CD1 ILE A 22 -3.889 -0.022 -1.700 1.00 0.00 C ATOM 0 H ILE A 22 -7.527 -3.083 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.800 -2.905 -1.557 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.149 -1.041 -2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.205 0.564 -0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.242 -0.856 0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.500 0.120 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.075 -1.538 -0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.135 -1.168 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.076 0.616 -1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.478 -0.943 -2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.456 0.500 -2.471 1.00 0.00 H new ATOM 284 N TYR A 23 -5.970 -3.413 1.444 1.00 0.00 N ATOM 285 CA TYR A 23 -5.594 -3.786 2.797 1.00 0.00 C ATOM 286 C TYR A 23 -4.805 -5.097 2.804 1.00 0.00 C ATOM 287 O TYR A 23 -3.648 -5.128 3.221 1.00 0.00 O ATOM 288 CB TYR A 23 -6.905 -3.989 3.559 1.00 0.00 C ATOM 289 CG TYR A 23 -7.944 -2.894 3.312 1.00 0.00 C ATOM 290 CD1 TYR A 23 -7.792 -1.654 3.898 1.00 0.00 C ATOM 291 CD2 TYR A 23 -9.033 -3.146 2.503 1.00 0.00 C ATOM 292 CE1 TYR A 23 -8.770 -0.622 3.665 1.00 0.00 C ATOM 293 CE2 TYR A 23 -10.012 -2.115 2.271 1.00 0.00 C ATOM 294 CZ TYR A 23 -9.831 -0.904 2.863 1.00 0.00 C ATOM 295 OH TYR A 23 -10.755 0.070 2.644 1.00 0.00 O ATOM 0 H TYR A 23 -6.974 -3.414 1.265 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.965 -3.018 3.246 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.332 -4.951 3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.689 -4.037 4.626 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.940 -1.457 4.531 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.151 -4.116 2.044 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.663 0.353 4.117 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -10.870 -2.299 1.641 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.315 0.946 2.649 1.00 0.00 H new ATOM 305 N GLN A 24 -5.463 -6.149 2.338 1.00 0.00 N ATOM 306 CA GLN A 24 -4.838 -7.460 2.286 1.00 0.00 C ATOM 307 C GLN A 24 -3.565 -7.407 1.439 1.00 0.00 C ATOM 308 O GLN A 24 -2.631 -8.174 1.668 1.00 0.00 O ATOM 309 CB GLN A 24 -5.811 -8.510 1.748 1.00 0.00 C ATOM 310 CG GLN A 24 -5.516 -9.888 2.344 1.00 0.00 C ATOM 311 CD GLN A 24 -5.952 -9.956 3.809 1.00 0.00 C ATOM 312 OE1 GLN A 24 -4.971 -9.724 4.677 1.00 0.00 O flip ATOM 313 NE2 GLN A 24 -7.102 -10.204 4.130 1.00 0.00 N flip ATOM 0 H GLN A 24 -6.422 -6.120 1.993 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.565 -7.752 3.300 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.834 -8.219 1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.737 -8.556 0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.036 -10.655 1.770 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.450 -10.100 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.807 -10.372 3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.359 -10.243 5.116 1.00 0.00 H new ATOM 322 N GLN A 25 -3.568 -6.495 0.479 1.00 0.00 N ATOM 323 CA GLN A 25 -2.425 -6.332 -0.403 1.00 0.00 C ATOM 324 C GLN A 25 -1.205 -5.861 0.391 1.00 0.00 C ATOM 325 O GLN A 25 -0.163 -6.515 0.382 1.00 0.00 O ATOM 326 CB GLN A 25 -2.745 -5.363 -1.543 1.00 0.00 C ATOM 327 CG GLN A 25 -3.639 -6.027 -2.592 1.00 0.00 C ATOM 328 CD GLN A 25 -3.318 -5.506 -3.995 1.00 0.00 C ATOM 329 OE1 GLN A 25 -2.660 -6.155 -4.791 1.00 0.00 O ATOM 330 NE2 GLN A 25 -3.818 -4.300 -4.251 1.00 0.00 N ATOM 0 H GLN A 25 -4.344 -5.860 0.292 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.193 -7.300 -0.848 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.241 -4.478 -1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.819 -5.026 -2.010 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.501 -7.108 -2.561 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.686 -5.833 -2.359 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.361 -3.811 -3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.659 -3.864 -5.159 1.00 0.00 H new ATOM 339 N VAL A 26 -1.374 -4.729 1.058 1.00 0.00 N ATOM 340 CA VAL A 26 -0.300 -4.162 1.856 1.00 0.00 C ATOM 341 C VAL A 26 0.333 -5.265 2.707 1.00 0.00 C ATOM 342 O VAL A 26 1.537 -5.506 2.621 1.00 0.00 O ATOM 343 CB VAL A 26 -0.827 -2.992 2.689 1.00 0.00 C ATOM 344 CG1 VAL A 26 0.225 -2.514 3.691 1.00 0.00 C ATOM 345 CG2 VAL A 26 -1.290 -1.844 1.790 1.00 0.00 C ATOM 0 H VAL A 26 -2.239 -4.189 1.062 1.00 0.00 H new ATOM 0 HA VAL A 26 0.482 -3.758 1.213 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.690 -3.345 3.253 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.176 -1.682 4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.485 -3.332 4.363 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.116 -2.187 3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.660 -1.025 2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.453 -1.494 1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.088 -2.194 1.135 1.00 0.00 H new ATOM 355 N ARG A 27 -0.505 -5.904 3.509 1.00 0.00 N ATOM 356 CA ARG A 27 -0.042 -6.975 4.375 1.00 0.00 C ATOM 357 C ARG A 27 0.833 -7.953 3.589 1.00 0.00 C ATOM 358 O ARG A 27 1.962 -8.239 3.985 1.00 0.00 O ATOM 359 CB ARG A 27 -1.220 -7.735 4.989 1.00 0.00 C ATOM 360 CG ARG A 27 -2.126 -6.792 5.783 1.00 0.00 C ATOM 361 CD ARG A 27 -2.983 -7.570 6.784 1.00 0.00 C ATOM 362 NE ARG A 27 -4.054 -6.699 7.318 1.00 0.00 N ATOM 363 CZ ARG A 27 -4.980 -7.101 8.199 1.00 0.00 C ATOM 364 NH1 ARG A 27 -4.973 -8.363 8.649 1.00 0.00 N ATOM 365 NH2 ARG A 27 -5.914 -6.242 8.629 1.00 0.00 N ATOM 0 H ARG A 27 -1.502 -5.701 3.578 1.00 0.00 H new ATOM 0 HA ARG A 27 0.542 -6.524 5.177 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.795 -8.220 4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.848 -8.524 5.643 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.518 -6.058 6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.770 -6.239 5.099 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.421 -8.443 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.361 -7.937 7.600 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.089 -5.732 6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.263 -9.018 8.321 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.678 -8.669 9.320 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.920 -5.282 8.286 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.619 -6.549 9.300 1.00 0.00 H new ATOM 379 N ASP A 28 0.279 -8.439 2.488 1.00 0.00 N ATOM 380 CA ASP A 28 0.995 -9.379 1.642 1.00 0.00 C ATOM 381 C ASP A 28 2.300 -8.739 1.166 1.00 0.00 C ATOM 382 O ASP A 28 3.314 -9.421 1.022 1.00 0.00 O ATOM 383 CB ASP A 28 0.171 -9.746 0.406 1.00 0.00 C ATOM 384 CG ASP A 28 0.215 -11.225 0.016 1.00 0.00 C ATOM 385 OD1 ASP A 28 0.184 -12.059 0.947 1.00 0.00 O ATOM 386 OD2 ASP A 28 0.278 -11.488 -1.204 1.00 0.00 O ATOM 0 H ASP A 28 -0.657 -8.200 2.162 1.00 0.00 H new ATOM 0 HA ASP A 28 1.189 -10.278 2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.867 -9.463 0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.524 -9.153 -0.437 1.00 0.00 H new ATOM 391 N GLU A 29 2.233 -7.436 0.937 1.00 0.00 N ATOM 392 CA GLU A 29 3.398 -6.695 0.480 1.00 0.00 C ATOM 393 C GLU A 29 4.476 -6.681 1.566 1.00 0.00 C ATOM 394 O GLU A 29 5.643 -6.953 1.290 1.00 0.00 O ATOM 395 CB GLU A 29 3.016 -5.273 0.067 1.00 0.00 C ATOM 396 CG GLU A 29 3.968 -4.739 -1.004 1.00 0.00 C ATOM 397 CD GLU A 29 3.759 -5.464 -2.335 1.00 0.00 C ATOM 398 OE1 GLU A 29 2.766 -5.126 -3.016 1.00 0.00 O ATOM 399 OE2 GLU A 29 4.596 -6.341 -2.641 1.00 0.00 O ATOM 0 H GLU A 29 1.391 -6.874 1.059 1.00 0.00 H new ATOM 0 HA GLU A 29 3.802 -7.196 -0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.994 -5.263 -0.312 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.039 -4.619 0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.806 -3.670 -1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.999 -4.866 -0.675 1.00 0.00 H new ATOM 406 N LEU A 30 4.047 -6.359 2.777 1.00 0.00 N ATOM 407 CA LEU A 30 4.961 -6.305 3.905 1.00 0.00 C ATOM 408 C LEU A 30 5.593 -7.683 4.111 1.00 0.00 C ATOM 409 O LEU A 30 6.797 -7.791 4.337 1.00 0.00 O ATOM 410 CB LEU A 30 4.249 -5.764 5.147 1.00 0.00 C ATOM 411 CG LEU A 30 3.464 -4.464 4.956 1.00 0.00 C ATOM 412 CD1 LEU A 30 2.417 -4.289 6.058 1.00 0.00 C ATOM 413 CD2 LEU A 30 4.406 -3.262 4.865 1.00 0.00 C ATOM 0 H LEU A 30 3.078 -6.133 3.002 1.00 0.00 H new ATOM 0 HA LEU A 30 5.774 -5.608 3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.563 -6.529 5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.993 -5.605 5.928 1.00 0.00 H new ATOM 0 HG LEU A 30 2.928 -4.525 4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.873 -3.358 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.719 -5.126 6.033 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.912 -4.259 7.029 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.822 -2.352 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.989 -3.186 5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.079 -3.391 4.018 1.00 0.00 H new ATOM 425 N LYS A 31 4.751 -8.703 4.024 1.00 0.00 N ATOM 426 CA LYS A 31 5.212 -10.070 4.198 1.00 0.00 C ATOM 427 C LYS A 31 6.102 -10.458 3.015 1.00 0.00 C ATOM 428 O LYS A 31 6.761 -11.496 3.044 1.00 0.00 O ATOM 429 CB LYS A 31 4.026 -11.013 4.410 1.00 0.00 C ATOM 430 CG LYS A 31 4.496 -12.386 4.893 1.00 0.00 C ATOM 431 CD LYS A 31 4.126 -13.478 3.887 1.00 0.00 C ATOM 432 CE LYS A 31 3.002 -14.364 4.428 1.00 0.00 C ATOM 433 NZ LYS A 31 2.835 -15.565 3.580 1.00 0.00 N ATOM 0 H LYS A 31 3.753 -8.610 3.835 1.00 0.00 H new ATOM 0 HA LYS A 31 5.821 -10.155 5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.340 -10.582 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.472 -11.122 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.576 -12.373 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.045 -12.609 5.860 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.814 -13.021 2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.002 -14.089 3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.227 -14.663 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.069 -13.801 4.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.068 -16.155 3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.599 -15.275 2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.721 -16.110 3.572 1.00 0.00 H new ATOM 447 N ARG A 32 6.093 -9.603 2.003 1.00 0.00 N ATOM 448 CA ARG A 32 6.891 -9.843 0.813 1.00 0.00 C ATOM 449 C ARG A 32 8.256 -9.165 0.944 1.00 0.00 C ATOM 450 O ARG A 32 9.290 -9.802 0.749 1.00 0.00 O ATOM 451 CB ARG A 32 6.186 -9.316 -0.438 1.00 0.00 C ATOM 452 CG ARG A 32 6.256 -10.335 -1.577 1.00 0.00 C ATOM 453 CD ARG A 32 4.936 -11.096 -1.715 1.00 0.00 C ATOM 454 NE ARG A 32 4.501 -11.102 -3.130 1.00 0.00 N ATOM 455 CZ ARG A 32 3.409 -11.737 -3.577 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.635 -12.421 -2.723 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.091 -11.689 -4.878 1.00 0.00 N ATOM 0 H ARG A 32 5.545 -8.743 1.983 1.00 0.00 H new ATOM 0 HA ARG A 32 7.024 -10.920 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.144 -9.095 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.648 -8.380 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.485 -9.825 -2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.068 -11.038 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.057 -12.119 -1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.172 -10.631 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 32 5.068 -10.591 -3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.877 -12.458 -1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.804 -12.904 -3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.680 -11.169 -5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.260 -12.172 -5.218 1.00 0.00 H new ATOM 471 N ALA A 33 8.215 -7.882 1.273 1.00 0.00 N ATOM 472 CA ALA A 33 9.437 -7.111 1.433 1.00 0.00 C ATOM 473 C ALA A 33 9.943 -7.257 2.869 1.00 0.00 C ATOM 474 O ALA A 33 11.027 -6.779 3.201 1.00 0.00 O ATOM 475 CB ALA A 33 9.173 -5.653 1.053 1.00 0.00 C ATOM 0 H ALA A 33 7.355 -7.357 1.433 1.00 0.00 H new ATOM 0 HA ALA A 33 10.217 -7.485 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.089 -5.074 1.173 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.844 -5.601 0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.398 -5.243 1.700 1.00 0.00 H new ATOM 481 N SER A 34 9.135 -7.920 3.683 1.00 0.00 N ATOM 482 CA SER A 34 9.487 -8.135 5.076 1.00 0.00 C ATOM 483 C SER A 34 9.807 -6.797 5.747 1.00 0.00 C ATOM 484 O SER A 34 10.767 -6.695 6.509 1.00 0.00 O ATOM 485 CB SER A 34 10.676 -9.090 5.203 1.00 0.00 C ATOM 486 OG SER A 34 10.799 -9.617 6.521 1.00 0.00 O ATOM 0 H SER A 34 8.237 -8.316 3.404 1.00 0.00 H new ATOM 0 HA SER A 34 8.634 -8.592 5.578 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.560 -9.910 4.494 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.593 -8.565 4.935 1.00 0.00 H new ATOM 0 HG SER A 34 10.850 -8.880 7.165 1.00 0.00 H new ATOM 492 N VAL A 35 8.984 -5.806 5.440 1.00 0.00 N ATOM 493 CA VAL A 35 9.167 -4.479 6.004 1.00 0.00 C ATOM 494 C VAL A 35 8.078 -4.217 7.045 1.00 0.00 C ATOM 495 O VAL A 35 7.167 -5.027 7.213 1.00 0.00 O ATOM 496 CB VAL A 35 9.190 -3.434 4.886 1.00 0.00 C ATOM 497 CG1 VAL A 35 9.198 -4.103 3.510 1.00 0.00 C ATOM 498 CG2 VAL A 35 8.013 -2.465 5.018 1.00 0.00 C ATOM 0 H VAL A 35 8.188 -5.895 4.808 1.00 0.00 H new ATOM 0 HA VAL A 35 10.127 -4.410 6.515 1.00 0.00 H new ATOM 0 HB VAL A 35 10.111 -2.859 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.214 -3.338 2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 35 10.082 -4.733 3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.303 -4.715 3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.052 -1.733 4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.077 -3.020 4.959 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.070 -1.951 5.978 1.00 0.00 H new ATOM 508 N SER A 36 8.208 -3.084 7.718 1.00 0.00 N ATOM 509 CA SER A 36 7.245 -2.705 8.739 1.00 0.00 C ATOM 510 C SER A 36 6.253 -1.688 8.172 1.00 0.00 C ATOM 511 O SER A 36 6.636 -0.800 7.412 1.00 0.00 O ATOM 512 CB SER A 36 7.947 -2.132 9.972 1.00 0.00 C ATOM 513 OG SER A 36 8.133 -3.115 10.986 1.00 0.00 O ATOM 0 H SER A 36 8.965 -2.416 7.577 1.00 0.00 H new ATOM 0 HA SER A 36 6.702 -3.599 9.046 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.915 -1.724 9.681 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.360 -1.305 10.372 1.00 0.00 H new ATOM 0 HG SER A 36 8.586 -2.710 11.755 1.00 0.00 H new ATOM 519 N GLN A 37 4.998 -1.852 8.563 1.00 0.00 N ATOM 520 CA GLN A 37 3.948 -0.959 8.103 1.00 0.00 C ATOM 521 C GLN A 37 4.477 0.474 8.002 1.00 0.00 C ATOM 522 O GLN A 37 4.180 1.182 7.040 1.00 0.00 O ATOM 523 CB GLN A 37 2.727 -1.029 9.022 1.00 0.00 C ATOM 524 CG GLN A 37 1.752 -2.112 8.556 1.00 0.00 C ATOM 525 CD GLN A 37 0.841 -2.559 9.701 1.00 0.00 C ATOM 526 OE1 GLN A 37 -0.181 -1.956 9.987 1.00 0.00 O ATOM 527 NE2 GLN A 37 1.266 -3.645 10.339 1.00 0.00 N ATOM 0 H GLN A 37 4.684 -2.590 9.193 1.00 0.00 H new ATOM 0 HA GLN A 37 3.633 -1.281 7.110 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.047 -1.238 10.043 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.223 -0.063 9.037 1.00 0.00 H new ATOM 0 HG2 GLN A 37 1.147 -1.732 7.733 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.309 -2.968 8.174 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.131 -4.102 10.048 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.727 -4.022 11.119 1.00 0.00 H new ATOM 536 N ALA A 38 5.249 0.858 9.007 1.00 0.00 N ATOM 537 CA ALA A 38 5.821 2.193 9.043 1.00 0.00 C ATOM 538 C ALA A 38 6.646 2.424 7.775 1.00 0.00 C ATOM 539 O ALA A 38 6.275 3.235 6.928 1.00 0.00 O ATOM 540 CB ALA A 38 6.652 2.359 10.317 1.00 0.00 C ATOM 0 H ALA A 38 5.492 0.268 9.803 1.00 0.00 H new ATOM 0 HA ALA A 38 5.034 2.947 9.067 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.081 3.361 10.344 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.014 2.214 11.189 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.454 1.621 10.327 1.00 0.00 H new ATOM 546 N VAL A 39 7.750 1.697 7.685 1.00 0.00 N ATOM 547 CA VAL A 39 8.631 1.813 6.535 1.00 0.00 C ATOM 548 C VAL A 39 7.793 1.825 5.256 1.00 0.00 C ATOM 549 O VAL A 39 7.850 2.778 4.481 1.00 0.00 O ATOM 550 CB VAL A 39 9.671 0.691 6.558 1.00 0.00 C ATOM 551 CG1 VAL A 39 10.406 0.597 5.219 1.00 0.00 C ATOM 552 CG2 VAL A 39 10.657 0.881 7.713 1.00 0.00 C ATOM 0 H VAL A 39 8.055 1.025 8.390 1.00 0.00 H new ATOM 0 HA VAL A 39 9.184 2.752 6.570 1.00 0.00 H new ATOM 0 HB VAL A 39 9.145 -0.250 6.718 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.139 -0.208 5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.689 0.392 4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 39 10.914 1.540 5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.385 0.070 7.707 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.174 1.834 7.597 1.00 0.00 H new ATOM 0 HG23 VAL A 39 10.115 0.874 8.659 1.00 0.00 H new ATOM 562 N PHE A 40 7.033 0.755 5.074 1.00 0.00 N ATOM 563 CA PHE A 40 6.184 0.630 3.901 1.00 0.00 C ATOM 564 C PHE A 40 5.315 1.877 3.718 1.00 0.00 C ATOM 565 O PHE A 40 5.186 2.390 2.608 1.00 0.00 O ATOM 566 CB PHE A 40 5.276 -0.580 4.133 1.00 0.00 C ATOM 567 CG PHE A 40 4.155 -0.722 3.102 1.00 0.00 C ATOM 568 CD1 PHE A 40 3.094 0.129 3.128 1.00 0.00 C ATOM 569 CD2 PHE A 40 4.219 -1.700 2.159 1.00 0.00 C ATOM 570 CE1 PHE A 40 2.053 -0.004 2.171 1.00 0.00 C ATOM 571 CE2 PHE A 40 3.178 -1.833 1.202 1.00 0.00 C ATOM 572 CZ PHE A 40 2.117 -0.982 1.228 1.00 0.00 C ATOM 0 H PHE A 40 6.987 -0.034 5.719 1.00 0.00 H new ATOM 0 HA PHE A 40 6.798 0.513 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.883 -1.485 4.121 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.835 -0.505 5.127 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.043 0.906 3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.061 -2.375 2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.211 0.671 2.192 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.229 -2.610 0.454 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.326 -1.083 0.500 1.00 0.00 H new ATOM 582 N ALA A 41 4.743 2.327 4.825 1.00 0.00 N ATOM 583 CA ALA A 41 3.891 3.504 4.801 1.00 0.00 C ATOM 584 C ALA A 41 4.736 4.734 4.467 1.00 0.00 C ATOM 585 O ALA A 41 4.261 5.660 3.811 1.00 0.00 O ATOM 586 CB ALA A 41 3.169 3.639 6.143 1.00 0.00 C ATOM 0 H ALA A 41 4.853 1.898 5.744 1.00 0.00 H new ATOM 0 HA ALA A 41 3.128 3.409 4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.530 4.522 6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.559 2.753 6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.903 3.739 6.943 1.00 0.00 H new ATOM 592 N ARG A 42 5.976 4.705 4.933 1.00 0.00 N ATOM 593 CA ARG A 42 6.893 5.807 4.692 1.00 0.00 C ATOM 594 C ARG A 42 7.187 5.934 3.197 1.00 0.00 C ATOM 595 O ARG A 42 7.497 7.022 2.712 1.00 0.00 O ATOM 596 CB ARG A 42 8.207 5.605 5.449 1.00 0.00 C ATOM 597 CG ARG A 42 9.099 6.844 5.339 1.00 0.00 C ATOM 598 CD ARG A 42 8.301 8.119 5.619 1.00 0.00 C ATOM 599 NE ARG A 42 9.147 9.097 6.339 1.00 0.00 N ATOM 600 CZ ARG A 42 10.168 9.762 5.781 1.00 0.00 C ATOM 601 NH1 ARG A 42 10.476 9.558 4.493 1.00 0.00 N ATOM 602 NH2 ARG A 42 10.881 10.631 6.511 1.00 0.00 N ATOM 0 H ARG A 42 6.367 3.936 5.476 1.00 0.00 H new ATOM 0 HA ARG A 42 6.417 6.720 5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.998 5.395 6.498 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.732 4.738 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.926 6.765 6.045 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.535 6.895 4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.949 8.551 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.418 7.882 6.213 1.00 0.00 H new ATOM 0 HE ARG A 42 8.940 9.276 7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.933 8.897 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.253 10.064 4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.647 10.786 7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.658 11.137 6.086 1.00 0.00 H new ATOM 616 N VAL A 43 7.081 4.808 2.507 1.00 0.00 N ATOM 617 CA VAL A 43 7.332 4.781 1.076 1.00 0.00 C ATOM 618 C VAL A 43 5.997 4.739 0.329 1.00 0.00 C ATOM 619 O VAL A 43 5.878 5.287 -0.766 1.00 0.00 O ATOM 620 CB VAL A 43 8.248 3.606 0.728 1.00 0.00 C ATOM 621 CG1 VAL A 43 9.494 3.601 1.616 1.00 0.00 C ATOM 622 CG2 VAL A 43 7.498 2.277 0.828 1.00 0.00 C ATOM 0 H VAL A 43 6.825 3.908 2.912 1.00 0.00 H new ATOM 0 HA VAL A 43 7.852 5.686 0.762 1.00 0.00 H new ATOM 0 HB VAL A 43 8.573 3.729 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.128 2.756 1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 43 10.047 4.529 1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.196 3.514 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 43 8.172 1.459 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.129 2.143 1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.657 2.281 0.135 1.00 0.00 H new ATOM 632 N ALA A 44 5.028 4.085 0.950 1.00 0.00 N ATOM 633 CA ALA A 44 3.706 3.965 0.358 1.00 0.00 C ATOM 634 C ALA A 44 3.104 5.360 0.179 1.00 0.00 C ATOM 635 O ALA A 44 2.749 5.749 -0.933 1.00 0.00 O ATOM 636 CB ALA A 44 2.835 3.061 1.232 1.00 0.00 C ATOM 0 H ALA A 44 5.131 3.632 1.858 1.00 0.00 H new ATOM 0 HA ALA A 44 3.767 3.504 -0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.844 2.971 0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.292 2.074 1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.748 3.493 2.229 1.00 0.00 H new ATOM 642 N PHE A 45 3.007 6.074 1.291 1.00 0.00 N ATOM 643 CA PHE A 45 2.453 7.417 1.271 1.00 0.00 C ATOM 644 C PHE A 45 3.089 8.288 2.356 1.00 0.00 C ATOM 645 O PHE A 45 2.416 9.121 2.962 1.00 0.00 O ATOM 646 CB PHE A 45 0.954 7.288 1.550 1.00 0.00 C ATOM 647 CG PHE A 45 0.608 6.246 2.616 1.00 0.00 C ATOM 648 CD1 PHE A 45 0.742 4.921 2.341 1.00 0.00 C ATOM 649 CD2 PHE A 45 0.166 6.645 3.839 1.00 0.00 C ATOM 650 CE1 PHE A 45 0.420 3.954 3.330 1.00 0.00 C ATOM 651 CE2 PHE A 45 -0.156 5.679 4.828 1.00 0.00 C ATOM 652 CZ PHE A 45 -0.022 4.354 4.553 1.00 0.00 C ATOM 0 H PHE A 45 3.303 5.748 2.211 1.00 0.00 H new ATOM 0 HA PHE A 45 2.648 7.885 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.569 8.258 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.443 7.028 0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.093 4.604 1.370 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.060 7.697 4.058 1.00 0.00 H new ATOM 0 HE1 PHE A 45 0.526 2.902 3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.507 5.996 5.799 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.266 3.619 5.306 1.00 0.00 H new ATOM 662 N ASN A 46 4.378 8.067 2.568 1.00 0.00 N ATOM 663 CA ASN A 46 5.112 8.821 3.570 1.00 0.00 C ATOM 664 C ASN A 46 4.255 8.954 4.831 1.00 0.00 C ATOM 665 O ASN A 46 3.844 10.056 5.193 1.00 0.00 O ATOM 666 CB ASN A 46 5.438 10.230 3.069 1.00 0.00 C ATOM 667 CG ASN A 46 6.599 10.837 3.858 1.00 0.00 C ATOM 668 OD1 ASN A 46 6.642 10.801 5.077 1.00 0.00 O ATOM 669 ND2 ASN A 46 7.537 11.396 3.098 1.00 0.00 N ATOM 0 H ASN A 46 4.933 7.376 2.063 1.00 0.00 H new ATOM 0 HA ASN A 46 6.040 8.289 3.780 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.693 10.193 2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.558 10.866 3.163 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.353 11.829 3.531 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.440 11.392 2.083 1.00 0.00 H new ATOM 676 N ARG A 47 4.012 7.817 5.465 1.00 0.00 N ATOM 677 CA ARG A 47 3.213 7.792 6.678 1.00 0.00 C ATOM 678 C ARG A 47 3.893 6.933 7.745 1.00 0.00 C ATOM 679 O ARG A 47 4.997 6.434 7.534 1.00 0.00 O ATOM 680 CB ARG A 47 1.813 7.239 6.404 1.00 0.00 C ATOM 681 CG ARG A 47 0.797 8.372 6.246 1.00 0.00 C ATOM 682 CD ARG A 47 0.704 9.208 7.524 1.00 0.00 C ATOM 683 NE ARG A 47 0.663 10.648 7.185 1.00 0.00 N ATOM 684 CZ ARG A 47 0.419 11.622 8.072 1.00 0.00 C ATOM 685 NH1 ARG A 47 0.193 11.316 9.357 1.00 0.00 N ATOM 686 NH2 ARG A 47 0.402 12.901 7.675 1.00 0.00 N ATOM 0 H ARG A 47 4.355 6.906 5.161 1.00 0.00 H new ATOM 0 HA ARG A 47 3.123 8.818 7.036 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.829 6.631 5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 47 1.510 6.585 7.222 1.00 0.00 H new ATOM 0 HG2 ARG A 47 1.085 9.010 5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.182 7.957 6.007 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -0.189 8.932 8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.560 9.001 8.167 1.00 0.00 H new ATOM 0 HE ARG A 47 0.831 10.916 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 47 0.207 10.342 9.659 1.00 0.00 H new ATOM 0 HH12 ARG A 47 0.007 12.057 10.033 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.575 13.134 6.697 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.216 13.642 8.351 1.00 0.00 H new ATOM 700 N THR A 48 3.205 6.786 8.868 1.00 0.00 N ATOM 701 CA THR A 48 3.729 5.996 9.969 1.00 0.00 C ATOM 702 C THR A 48 3.076 4.612 9.990 1.00 0.00 C ATOM 703 O THR A 48 2.551 4.154 8.977 1.00 0.00 O ATOM 704 CB THR A 48 3.519 6.787 11.261 1.00 0.00 C ATOM 705 OG1 THR A 48 2.107 6.781 11.447 1.00 0.00 O ATOM 706 CG2 THR A 48 3.868 8.268 11.104 1.00 0.00 C ATOM 0 H THR A 48 2.289 7.201 9.039 1.00 0.00 H new ATOM 0 HA THR A 48 4.798 5.815 9.853 1.00 0.00 H new ATOM 0 HB THR A 48 4.127 6.353 12.055 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.883 7.272 12.265 1.00 0.00 H new ATOM 0 HG21 THR A 48 3.701 8.783 12.050 1.00 0.00 H new ATOM 0 HG22 THR A 48 4.915 8.367 10.817 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.237 8.711 10.333 1.00 0.00 H new ATOM 714 N GLN A 49 3.130 3.986 11.157 1.00 0.00 N ATOM 715 CA GLN A 49 2.550 2.664 11.324 1.00 0.00 C ATOM 716 C GLN A 49 1.198 2.763 12.032 1.00 0.00 C ATOM 717 O GLN A 49 0.180 2.324 11.499 1.00 0.00 O ATOM 718 CB GLN A 49 3.502 1.740 12.086 1.00 0.00 C ATOM 719 CG GLN A 49 2.861 0.372 12.327 1.00 0.00 C ATOM 720 CD GLN A 49 2.806 0.048 13.821 1.00 0.00 C ATOM 721 OE1 GLN A 49 3.451 0.677 14.644 1.00 0.00 O ATOM 722 NE2 GLN A 49 2.001 -0.966 14.126 1.00 0.00 N ATOM 0 H GLN A 49 3.566 4.370 11.995 1.00 0.00 H new ATOM 0 HA GLN A 49 2.390 2.232 10.336 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.426 1.618 11.521 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.769 2.194 13.040 1.00 0.00 H new ATOM 0 HG2 GLN A 49 1.853 0.360 11.911 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.430 -0.397 11.805 1.00 0.00 H new ATOM 0 HE21 GLN A 49 1.489 -1.451 13.389 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.895 -1.259 15.097 1.00 0.00 H new ATOM 731 N GLY A 50 1.231 3.343 13.223 1.00 0.00 N ATOM 732 CA GLY A 50 0.020 3.506 14.010 1.00 0.00 C ATOM 733 C GLY A 50 -1.168 3.876 13.119 1.00 0.00 C ATOM 734 O GLY A 50 -2.311 3.552 13.436 1.00 0.00 O ATOM 0 H GLY A 50 2.077 3.706 13.662 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.197 2.582 14.546 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.172 4.282 14.761 1.00 0.00 H new ATOM 738 N LEU A 51 -0.856 4.549 12.021 1.00 0.00 N ATOM 739 CA LEU A 51 -1.883 4.966 11.082 1.00 0.00 C ATOM 740 C LEU A 51 -2.209 3.805 10.141 1.00 0.00 C ATOM 741 O LEU A 51 -3.306 3.250 10.191 1.00 0.00 O ATOM 742 CB LEU A 51 -1.459 6.245 10.357 1.00 0.00 C ATOM 743 CG LEU A 51 -2.316 6.651 9.156 1.00 0.00 C ATOM 744 CD1 LEU A 51 -1.812 5.985 7.874 1.00 0.00 C ATOM 745 CD2 LEU A 51 -3.795 6.355 9.413 1.00 0.00 C ATOM 0 H LEU A 51 0.094 4.816 11.761 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.803 5.217 11.610 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.464 7.065 11.075 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.430 6.123 10.019 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.223 7.728 9.018 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.438 6.290 7.035 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.782 6.288 7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.857 4.902 7.985 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.382 6.653 8.544 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.927 5.288 9.591 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.131 6.913 10.287 1.00 0.00 H new ATOM 757 N LEU A 52 -1.237 3.472 9.304 1.00 0.00 N ATOM 758 CA LEU A 52 -1.407 2.388 8.352 1.00 0.00 C ATOM 759 C LEU A 52 -2.105 1.214 9.043 1.00 0.00 C ATOM 760 O LEU A 52 -2.927 0.530 8.435 1.00 0.00 O ATOM 761 CB LEU A 52 -0.066 2.018 7.716 1.00 0.00 C ATOM 762 CG LEU A 52 -0.051 0.738 6.878 1.00 0.00 C ATOM 763 CD1 LEU A 52 -1.083 0.809 5.750 1.00 0.00 C ATOM 764 CD2 LEU A 52 1.355 0.443 6.351 1.00 0.00 C ATOM 0 H LEU A 52 -0.329 3.934 9.266 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.048 2.701 7.528 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.254 2.846 7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.674 1.918 8.510 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.334 -0.095 7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.052 -0.113 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.079 0.937 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.855 1.654 5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.337 -0.472 5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.691 1.272 5.728 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.039 0.319 7.190 1.00 0.00 H new ATOM 776 N SER A 53 -1.751 1.016 10.304 1.00 0.00 N ATOM 777 CA SER A 53 -2.332 -0.063 11.084 1.00 0.00 C ATOM 778 C SER A 53 -3.853 0.090 11.137 1.00 0.00 C ATOM 779 O SER A 53 -4.586 -0.853 10.844 1.00 0.00 O ATOM 780 CB SER A 53 -1.752 -0.095 12.500 1.00 0.00 C ATOM 781 OG SER A 53 -1.561 -1.426 12.969 1.00 0.00 O ATOM 0 H SER A 53 -1.069 1.585 10.805 1.00 0.00 H new ATOM 0 HA SER A 53 -2.085 -1.007 10.598 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.799 0.434 12.513 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.421 0.436 13.178 1.00 0.00 H new ATOM 0 HG SER A 53 -1.188 -1.403 13.875 1.00 0.00 H new ATOM 787 N GLU A 54 -4.283 1.285 11.514 1.00 0.00 N ATOM 788 CA GLU A 54 -5.703 1.574 11.609 1.00 0.00 C ATOM 789 C GLU A 54 -6.369 1.421 10.240 1.00 0.00 C ATOM 790 O GLU A 54 -7.533 1.032 10.152 1.00 0.00 O ATOM 791 CB GLU A 54 -5.941 2.973 12.181 1.00 0.00 C ATOM 792 CG GLU A 54 -6.121 4.000 11.061 1.00 0.00 C ATOM 793 CD GLU A 54 -5.877 5.421 11.575 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.201 5.538 12.619 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.373 6.357 10.912 1.00 0.00 O ATOM 0 H GLU A 54 -3.672 2.065 11.757 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.155 0.856 12.293 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.826 2.964 12.817 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.099 3.260 12.811 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.430 3.780 10.247 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.129 3.925 10.653 1.00 0.00 H new ATOM 802 N ILE A 55 -5.603 1.735 9.207 1.00 0.00 N ATOM 803 CA ILE A 55 -6.104 1.636 7.846 1.00 0.00 C ATOM 804 C ILE A 55 -6.286 0.162 7.480 1.00 0.00 C ATOM 805 O ILE A 55 -7.027 -0.164 6.553 1.00 0.00 O ATOM 806 CB ILE A 55 -5.193 2.401 6.883 1.00 0.00 C ATOM 807 CG1 ILE A 55 -5.242 3.905 7.160 1.00 0.00 C ATOM 808 CG2 ILE A 55 -5.536 2.075 5.428 1.00 0.00 C ATOM 809 CD1 ILE A 55 -4.155 4.642 6.375 1.00 0.00 C ATOM 0 H ILE A 55 -4.639 2.058 9.284 1.00 0.00 H new ATOM 0 HA ILE A 55 -7.083 2.108 7.765 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.167 2.075 7.053 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.222 4.297 6.887 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -5.112 4.087 8.227 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -4.874 2.632 4.765 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -5.409 1.006 5.255 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -6.570 2.354 5.227 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -4.212 5.709 6.590 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -3.175 4.264 6.668 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -4.303 4.478 5.308 1.00 0.00 H new ATOM 821 N LEU A 56 -5.599 -0.690 8.226 1.00 0.00 N ATOM 822 CA LEU A 56 -5.677 -2.122 7.992 1.00 0.00 C ATOM 823 C LEU A 56 -6.661 -2.744 8.984 1.00 0.00 C ATOM 824 O LEU A 56 -7.135 -3.860 8.776 1.00 0.00 O ATOM 825 CB LEU A 56 -4.282 -2.748 8.035 1.00 0.00 C ATOM 826 CG LEU A 56 -3.284 -2.236 6.994 1.00 0.00 C ATOM 827 CD1 LEU A 56 -1.845 -2.535 7.419 1.00 0.00 C ATOM 828 CD2 LEU A 56 -3.601 -2.800 5.607 1.00 0.00 C ATOM 0 H LEU A 56 -4.985 -0.416 8.993 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.062 -2.324 6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.861 -2.580 9.026 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -4.385 -3.826 7.911 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.382 -1.152 6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.157 -2.161 6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.638 -2.046 8.371 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.714 -3.612 7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.877 -2.421 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.548 -3.888 5.636 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -4.604 -2.493 5.310 1.00 0.00 H new ATOM 840 N ARG A 57 -6.939 -1.996 10.041 1.00 0.00 N ATOM 841 CA ARG A 57 -7.859 -2.460 11.066 1.00 0.00 C ATOM 842 C ARG A 57 -9.292 -2.054 10.717 1.00 0.00 C ATOM 843 O ARG A 57 -10.203 -2.879 10.760 1.00 0.00 O ATOM 844 CB ARG A 57 -7.492 -1.886 12.436 1.00 0.00 C ATOM 845 CG ARG A 57 -6.215 -2.532 12.977 1.00 0.00 C ATOM 846 CD ARG A 57 -6.429 -3.064 14.396 1.00 0.00 C ATOM 847 NE ARG A 57 -6.032 -4.488 14.467 1.00 0.00 N ATOM 848 CZ ARG A 57 -6.668 -5.478 13.827 1.00 0.00 C ATOM 849 NH1 ARG A 57 -7.735 -5.206 13.064 1.00 0.00 N ATOM 850 NH2 ARG A 57 -6.237 -6.741 13.950 1.00 0.00 N ATOM 0 H ARG A 57 -6.543 -1.071 10.210 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.787 -3.547 11.109 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.353 -0.808 12.357 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -8.312 -2.051 13.135 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -5.910 -3.347 12.321 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.405 -1.802 12.977 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.843 -2.479 15.105 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.476 -2.955 14.680 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.223 -4.731 15.039 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.063 -4.245 12.970 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.219 -5.960 12.577 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.425 -6.948 14.531 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -6.721 -7.495 13.463 1.00 0.00 H new ATOM 864 N LYS A 58 -9.447 -0.782 10.379 1.00 0.00 N ATOM 865 CA LYS A 58 -10.753 -0.256 10.023 1.00 0.00 C ATOM 866 C LYS A 58 -11.017 -0.518 8.539 1.00 0.00 C ATOM 867 O LYS A 58 -12.165 -0.506 8.096 1.00 0.00 O ATOM 868 CB LYS A 58 -10.863 1.219 10.415 1.00 0.00 C ATOM 869 CG LYS A 58 -10.679 1.400 11.923 1.00 0.00 C ATOM 870 CD LYS A 58 -10.183 2.810 12.250 1.00 0.00 C ATOM 871 CE LYS A 58 -9.642 2.883 13.679 1.00 0.00 C ATOM 872 NZ LYS A 58 -10.522 3.720 14.524 1.00 0.00 N ATOM 0 H LYS A 58 -8.689 -0.100 10.344 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.535 -0.770 10.582 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.110 1.798 9.881 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.836 1.607 10.114 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -11.625 1.216 12.433 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -9.967 0.664 12.297 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.401 3.097 11.546 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.998 3.523 12.129 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.572 1.880 14.099 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.634 3.297 13.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.140 3.759 15.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.568 4.682 14.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.477 3.308 14.545 1.00 0.00 H new ATOM 886 N GLU A 59 -9.935 -0.750 7.810 1.00 0.00 N ATOM 887 CA GLU A 59 -10.034 -1.015 6.385 1.00 0.00 C ATOM 888 C GLU A 59 -11.046 -0.066 5.738 1.00 0.00 C ATOM 889 O GLU A 59 -11.919 -0.501 4.989 1.00 0.00 O ATOM 890 CB GLU A 59 -10.408 -2.475 6.124 1.00 0.00 C ATOM 891 CG GLU A 59 -9.239 -3.407 6.452 1.00 0.00 C ATOM 892 CD GLU A 59 -9.423 -4.773 5.787 1.00 0.00 C ATOM 893 OE1 GLU A 59 -10.573 -5.263 5.807 1.00 0.00 O ATOM 894 OE2 GLU A 59 -8.410 -5.296 5.275 1.00 0.00 O ATOM 0 H GLU A 59 -8.985 -0.760 8.180 1.00 0.00 H new ATOM 0 HA GLU A 59 -9.058 -0.838 5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -11.274 -2.746 6.728 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -10.695 -2.600 5.080 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -8.305 -2.957 6.115 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.161 -3.532 7.532 1.00 0.00 H new ATOM 901 N GLU A 60 -10.894 1.212 6.051 1.00 0.00 N ATOM 902 CA GLU A 60 -11.783 2.226 5.510 1.00 0.00 C ATOM 903 C GLU A 60 -11.944 2.039 4.000 1.00 0.00 C ATOM 904 O GLU A 60 -11.044 2.374 3.230 1.00 0.00 O ATOM 905 CB GLU A 60 -11.276 3.632 5.838 1.00 0.00 C ATOM 906 CG GLU A 60 -12.132 4.283 6.926 1.00 0.00 C ATOM 907 CD GLU A 60 -12.580 5.684 6.506 1.00 0.00 C ATOM 908 OE1 GLU A 60 -11.755 6.611 6.652 1.00 0.00 O ATOM 909 OE2 GLU A 60 -13.738 5.796 6.049 1.00 0.00 O ATOM 0 H GLU A 60 -10.168 1.569 6.673 1.00 0.00 H new ATOM 0 HA GLU A 60 -12.761 2.111 5.977 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.239 3.581 6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -11.294 4.248 4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -13.006 3.663 7.126 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -11.564 4.342 7.854 1.00 0.00 H new ATOM 916 N ASP A 61 -13.096 1.506 3.621 1.00 0.00 N ATOM 917 CA ASP A 61 -13.386 1.270 2.217 1.00 0.00 C ATOM 918 C ASP A 61 -12.970 2.497 1.402 1.00 0.00 C ATOM 919 O ASP A 61 -13.221 3.631 1.808 1.00 0.00 O ATOM 920 CB ASP A 61 -14.882 1.040 1.994 1.00 0.00 C ATOM 921 CG ASP A 61 -15.226 0.098 0.839 1.00 0.00 C ATOM 922 OD1 ASP A 61 -14.407 -0.811 0.584 1.00 0.00 O ATOM 923 OD2 ASP A 61 -16.301 0.308 0.237 1.00 0.00 O ATOM 0 H ASP A 61 -13.840 1.231 4.262 1.00 0.00 H new ATOM 0 HA ASP A 61 -12.834 0.384 1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -15.313 0.639 2.911 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -15.359 2.003 1.812 1.00 0.00 H new ATOM 928 N PRO A 62 -12.324 2.222 0.237 1.00 0.00 N ATOM 929 CA PRO A 62 -11.871 3.289 -0.638 1.00 0.00 C ATOM 930 C PRO A 62 -13.045 3.913 -1.396 1.00 0.00 C ATOM 931 O PRO A 62 -12.857 4.832 -2.191 1.00 0.00 O ATOM 932 CB PRO A 62 -10.850 2.639 -1.556 1.00 0.00 C ATOM 933 CG PRO A 62 -11.108 1.143 -1.473 1.00 0.00 C ATOM 934 CD PRO A 62 -12.010 0.891 -0.276 1.00 0.00 C ATOM 0 HA PRO A 62 -11.424 4.119 -0.091 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.960 2.998 -2.579 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -9.834 2.878 -1.242 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -11.580 0.786 -2.388 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.170 0.599 -1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.914 0.355 -0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -11.508 0.284 0.478 1.00 0.00 H new ATOM 942 N ARG A 63 -14.230 3.387 -1.122 1.00 0.00 N ATOM 943 CA ARG A 63 -15.435 3.881 -1.768 1.00 0.00 C ATOM 944 C ARG A 63 -16.050 5.016 -0.948 1.00 0.00 C ATOM 945 O ARG A 63 -16.598 5.965 -1.507 1.00 0.00 O ATOM 946 CB ARG A 63 -16.467 2.764 -1.935 1.00 0.00 C ATOM 947 CG ARG A 63 -15.912 1.628 -2.798 1.00 0.00 C ATOM 948 CD ARG A 63 -16.554 1.631 -4.187 1.00 0.00 C ATOM 949 NE ARG A 63 -16.563 0.259 -4.742 1.00 0.00 N ATOM 950 CZ ARG A 63 -16.977 -0.048 -5.979 1.00 0.00 C ATOM 951 NH1 ARG A 63 -17.417 0.918 -6.797 1.00 0.00 N ATOM 952 NH2 ARG A 63 -16.950 -1.320 -6.398 1.00 0.00 N ATOM 0 H ARG A 63 -14.382 2.624 -0.462 1.00 0.00 H new ATOM 0 HA ARG A 63 -15.155 4.252 -2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -16.750 2.377 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -17.371 3.165 -2.393 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -14.831 1.733 -2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -16.098 0.671 -2.310 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -17.573 2.014 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -16.002 2.297 -4.850 1.00 0.00 H new ATOM 0 HE ARG A 63 -16.234 -0.500 -4.146 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -17.437 1.887 -6.478 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -17.732 0.685 -7.739 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.614 -2.055 -5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.265 -1.554 -7.340 1.00 0.00 H new ATOM 966 N THR A 64 -15.939 4.881 0.366 1.00 0.00 N ATOM 967 CA THR A 64 -16.478 5.884 1.269 1.00 0.00 C ATOM 968 C THR A 64 -15.346 6.590 2.018 1.00 0.00 C ATOM 969 O THR A 64 -15.536 7.684 2.548 1.00 0.00 O ATOM 970 CB THR A 64 -17.483 5.195 2.195 1.00 0.00 C ATOM 971 OG1 THR A 64 -16.706 4.220 2.886 1.00 0.00 O ATOM 972 CG2 THR A 64 -18.518 4.371 1.427 1.00 0.00 C ATOM 0 H THR A 64 -15.484 4.093 0.826 1.00 0.00 H new ATOM 0 HA THR A 64 -17.002 6.668 0.723 1.00 0.00 H new ATOM 0 HB THR A 64 -17.993 5.945 2.799 1.00 0.00 H new ATOM 0 HG1 THR A 64 -17.279 3.727 3.510 1.00 0.00 H new ATOM 0 HG21 THR A 64 -19.206 3.904 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 64 -19.075 5.023 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 64 -18.011 3.599 0.848 1.00 0.00 H new ATOM 980 N ALA A 65 -14.194 5.936 2.037 1.00 0.00 N ATOM 981 CA ALA A 65 -13.032 6.488 2.712 1.00 0.00 C ATOM 982 C ALA A 65 -12.951 7.991 2.435 1.00 0.00 C ATOM 983 O ALA A 65 -13.143 8.427 1.301 1.00 0.00 O ATOM 984 CB ALA A 65 -11.775 5.743 2.257 1.00 0.00 C ATOM 0 H ALA A 65 -14.041 5.029 1.596 1.00 0.00 H new ATOM 0 HA ALA A 65 -13.117 6.356 3.791 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -10.903 6.157 2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -11.870 4.685 2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -11.656 5.855 1.179 1.00 0.00 H new ATOM 990 N SER A 66 -12.668 8.740 3.490 1.00 0.00 N ATOM 991 CA SER A 66 -12.560 10.185 3.374 1.00 0.00 C ATOM 992 C SER A 66 -11.375 10.551 2.479 1.00 0.00 C ATOM 993 O SER A 66 -10.423 9.782 2.358 1.00 0.00 O ATOM 994 CB SER A 66 -12.408 10.838 4.749 1.00 0.00 C ATOM 995 OG SER A 66 -13.662 11.249 5.287 1.00 0.00 O ATOM 0 H SER A 66 -12.510 8.374 4.429 1.00 0.00 H new ATOM 0 HA SER A 66 -13.478 10.561 2.922 1.00 0.00 H new ATOM 0 HB2 SER A 66 -11.933 10.135 5.433 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.747 11.701 4.669 1.00 0.00 H new ATOM 0 HG SER A 66 -13.522 11.659 6.166 1.00 0.00 H new ATOM 1001 N GLN A 67 -11.473 11.725 1.873 1.00 0.00 N ATOM 1002 CA GLN A 67 -10.420 12.203 0.992 1.00 0.00 C ATOM 1003 C GLN A 67 -9.059 12.093 1.683 1.00 0.00 C ATOM 1004 O GLN A 67 -8.058 11.777 1.042 1.00 0.00 O ATOM 1005 CB GLN A 67 -10.692 13.639 0.542 1.00 0.00 C ATOM 1006 CG GLN A 67 -11.210 13.674 -0.898 1.00 0.00 C ATOM 1007 CD GLN A 67 -11.664 15.084 -1.283 1.00 0.00 C ATOM 1008 OE1 GLN A 67 -11.323 16.068 -0.649 1.00 0.00 O ATOM 1009 NE2 GLN A 67 -12.449 15.125 -2.356 1.00 0.00 N ATOM 0 H GLN A 67 -12.265 12.360 1.974 1.00 0.00 H new ATOM 0 HA GLN A 67 -10.405 11.575 0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -11.423 14.100 1.206 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.777 14.227 0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -10.426 13.342 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.042 12.978 -1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -12.696 14.262 -2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -12.804 16.019 -2.694 1.00 0.00 H new ATOM 1018 N SER A 68 -9.067 12.359 2.980 1.00 0.00 N ATOM 1019 CA SER A 68 -7.845 12.294 3.765 1.00 0.00 C ATOM 1020 C SER A 68 -7.233 10.895 3.665 1.00 0.00 C ATOM 1021 O SER A 68 -6.021 10.754 3.514 1.00 0.00 O ATOM 1022 CB SER A 68 -8.111 12.654 5.228 1.00 0.00 C ATOM 1023 OG SER A 68 -7.649 13.963 5.548 1.00 0.00 O ATOM 0 H SER A 68 -9.900 12.620 3.508 1.00 0.00 H new ATOM 0 HA SER A 68 -7.140 13.021 3.362 1.00 0.00 H new ATOM 0 HB2 SER A 68 -9.180 12.588 5.429 1.00 0.00 H new ATOM 0 HB3 SER A 68 -7.619 11.928 5.875 1.00 0.00 H new ATOM 0 HG SER A 68 -7.839 14.156 6.490 1.00 0.00 H new ATOM 1029 N LEU A 69 -8.100 9.897 3.753 1.00 0.00 N ATOM 1030 CA LEU A 69 -7.660 8.514 3.675 1.00 0.00 C ATOM 1031 C LEU A 69 -7.394 8.151 2.212 1.00 0.00 C ATOM 1032 O LEU A 69 -6.315 7.666 1.876 1.00 0.00 O ATOM 1033 CB LEU A 69 -8.667 7.592 4.365 1.00 0.00 C ATOM 1034 CG LEU A 69 -8.073 6.426 5.158 1.00 0.00 C ATOM 1035 CD1 LEU A 69 -9.098 5.853 6.140 1.00 0.00 C ATOM 1036 CD2 LEU A 69 -7.515 5.353 4.222 1.00 0.00 C ATOM 0 H LEU A 69 -9.105 10.018 3.878 1.00 0.00 H new ATOM 0 HA LEU A 69 -6.721 8.381 4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -9.276 8.192 5.041 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -9.337 7.186 3.607 1.00 0.00 H new ATOM 0 HG LEU A 69 -7.238 6.804 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -8.651 5.026 6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -9.406 6.630 6.839 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -9.968 5.494 5.590 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -7.099 4.536 4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -8.315 4.972 3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -6.732 5.785 3.598 1.00 0.00 H new ATOM 1048 N LEU A 70 -8.397 8.398 1.383 1.00 0.00 N ATOM 1049 CA LEU A 70 -8.285 8.103 -0.036 1.00 0.00 C ATOM 1050 C LEU A 70 -6.925 8.583 -0.547 1.00 0.00 C ATOM 1051 O LEU A 70 -6.232 7.855 -1.256 1.00 0.00 O ATOM 1052 CB LEU A 70 -9.472 8.692 -0.801 1.00 0.00 C ATOM 1053 CG LEU A 70 -10.632 7.733 -1.080 1.00 0.00 C ATOM 1054 CD1 LEU A 70 -11.873 8.496 -1.548 1.00 0.00 C ATOM 1055 CD2 LEU A 70 -10.219 6.647 -2.074 1.00 0.00 C ATOM 0 H LEU A 70 -9.291 8.799 1.666 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.328 7.027 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -9.857 9.542 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -9.109 9.079 -1.753 1.00 0.00 H new ATOM 0 HG LEU A 70 -10.893 7.233 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -12.683 7.792 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -12.180 9.200 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -11.642 9.040 -2.464 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -11.062 5.979 -2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -9.915 7.110 -3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -9.385 6.077 -1.664 1.00 0.00 H new ATOM 1067 N VAL A 71 -6.584 9.805 -0.166 1.00 0.00 N ATOM 1068 CA VAL A 71 -5.319 10.391 -0.576 1.00 0.00 C ATOM 1069 C VAL A 71 -4.194 9.382 -0.340 1.00 0.00 C ATOM 1070 O VAL A 71 -3.287 9.255 -1.161 1.00 0.00 O ATOM 1071 CB VAL A 71 -5.096 11.718 0.153 1.00 0.00 C ATOM 1072 CG1 VAL A 71 -3.605 12.052 0.238 1.00 0.00 C ATOM 1073 CG2 VAL A 71 -5.875 12.850 -0.519 1.00 0.00 C ATOM 0 H VAL A 71 -7.162 10.406 0.422 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.332 10.620 -1.642 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.474 11.610 1.170 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.474 13.000 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.086 11.263 0.782 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -3.192 12.132 -0.768 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -5.699 13.782 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -5.542 12.958 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.940 12.618 -0.504 1.00 0.00 H new ATOM 1083 N ASN A 72 -4.289 8.690 0.786 1.00 0.00 N ATOM 1084 CA ASN A 72 -3.291 7.696 1.141 1.00 0.00 C ATOM 1085 C ASN A 72 -3.561 6.407 0.362 1.00 0.00 C ATOM 1086 O ASN A 72 -2.659 5.857 -0.267 1.00 0.00 O ATOM 1087 CB ASN A 72 -3.347 7.368 2.634 1.00 0.00 C ATOM 1088 CG ASN A 72 -2.795 8.523 3.471 1.00 0.00 C ATOM 1089 OD1 ASN A 72 -1.754 9.090 3.183 1.00 0.00 O ATOM 1090 ND2 ASN A 72 -3.548 8.839 4.521 1.00 0.00 N ATOM 0 H ASN A 72 -5.043 8.798 1.465 1.00 0.00 H new ATOM 0 HA ASN A 72 -2.309 8.102 0.898 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.377 7.162 2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.772 6.463 2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -3.265 9.597 5.142 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.409 8.324 4.705 1.00 0.00 H new ATOM 1097 N LEU A 73 -4.808 5.964 0.430 1.00 0.00 N ATOM 1098 CA LEU A 73 -5.209 4.750 -0.261 1.00 0.00 C ATOM 1099 C LEU A 73 -4.714 4.804 -1.707 1.00 0.00 C ATOM 1100 O LEU A 73 -4.198 3.817 -2.229 1.00 0.00 O ATOM 1101 CB LEU A 73 -6.718 4.535 -0.134 1.00 0.00 C ATOM 1102 CG LEU A 73 -7.278 4.530 1.289 1.00 0.00 C ATOM 1103 CD1 LEU A 73 -8.795 4.330 1.281 1.00 0.00 C ATOM 1104 CD2 LEU A 73 -6.567 3.487 2.155 1.00 0.00 C ATOM 0 H LEU A 73 -5.554 6.424 0.953 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.747 3.878 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.225 5.317 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -6.970 3.585 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.084 5.505 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -9.167 4.330 2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.266 5.140 0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.034 3.377 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.984 3.504 3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.707 2.497 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.502 3.716 2.200 1.00 0.00 H new ATOM 1116 N ARG A 74 -4.889 5.968 -2.315 1.00 0.00 N ATOM 1117 CA ARG A 74 -4.467 6.165 -3.692 1.00 0.00 C ATOM 1118 C ARG A 74 -2.952 5.990 -3.813 1.00 0.00 C ATOM 1119 O ARG A 74 -2.472 5.308 -4.717 1.00 0.00 O ATOM 1120 CB ARG A 74 -4.854 7.557 -4.193 1.00 0.00 C ATOM 1121 CG ARG A 74 -6.185 7.518 -4.948 1.00 0.00 C ATOM 1122 CD ARG A 74 -6.698 8.932 -5.229 1.00 0.00 C ATOM 1123 NE ARG A 74 -7.629 8.913 -6.379 1.00 0.00 N ATOM 1124 CZ ARG A 74 -8.939 8.647 -6.281 1.00 0.00 C ATOM 1125 NH1 ARG A 74 -9.480 8.375 -5.086 1.00 0.00 N ATOM 1126 NH2 ARG A 74 -9.707 8.653 -7.379 1.00 0.00 N ATOM 0 H ARG A 74 -5.317 6.785 -1.879 1.00 0.00 H new ATOM 0 HA ARG A 74 -4.973 5.418 -4.304 1.00 0.00 H new ATOM 0 HB2 ARG A 74 -4.930 8.243 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 74 -4.072 7.942 -4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 74 -6.059 6.980 -5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 74 -6.923 6.969 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 74 -7.204 9.326 -4.348 1.00 0.00 H new ATOM 0 HD3 ARG A 74 -5.860 9.597 -5.440 1.00 0.00 H new ATOM 0 HE ARG A 74 -7.250 9.115 -7.304 1.00 0.00 H new ATOM 0 HH11 ARG A 74 -8.895 8.370 -4.250 1.00 0.00 H new ATOM 0 HH12 ARG A 74 -10.477 8.173 -5.012 1.00 0.00 H new ATOM 0 HH21 ARG A 74 -9.295 8.860 -8.289 1.00 0.00 H new ATOM 0 HH22 ARG A 74 -10.704 8.451 -7.305 1.00 0.00 H new ATOM 1140 N ALA A 75 -2.240 6.617 -2.887 1.00 0.00 N ATOM 1141 CA ALA A 75 -0.790 6.539 -2.879 1.00 0.00 C ATOM 1142 C ALA A 75 -0.362 5.074 -2.775 1.00 0.00 C ATOM 1143 O ALA A 75 0.366 4.574 -3.631 1.00 0.00 O ATOM 1144 CB ALA A 75 -0.239 7.390 -1.732 1.00 0.00 C ATOM 0 H ALA A 75 -2.641 7.181 -2.138 1.00 0.00 H new ATOM 0 HA ALA A 75 -0.380 6.937 -3.807 1.00 0.00 H new ATOM 0 HB1 ALA A 75 0.849 7.332 -1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -0.546 8.427 -1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -0.628 7.018 -0.784 1.00 0.00 H new ATOM 1150 N MET A 76 -0.834 4.427 -1.719 1.00 0.00 N ATOM 1151 CA MET A 76 -0.510 3.028 -1.493 1.00 0.00 C ATOM 1152 C MET A 76 -0.672 2.212 -2.777 1.00 0.00 C ATOM 1153 O MET A 76 0.297 1.656 -3.290 1.00 0.00 O ATOM 1154 CB MET A 76 -1.427 2.461 -0.407 1.00 0.00 C ATOM 1155 CG MET A 76 -1.029 2.984 0.975 1.00 0.00 C ATOM 1156 SD MET A 76 -2.162 2.369 2.209 1.00 0.00 S ATOM 1157 CE MET A 76 -3.069 3.863 2.570 1.00 0.00 C ATOM 0 H MET A 76 -1.438 4.845 -1.011 1.00 0.00 H new ATOM 0 HA MET A 76 0.530 2.962 -1.174 1.00 0.00 H new ATOM 0 HB2 MET A 76 -2.461 2.735 -0.619 1.00 0.00 H new ATOM 0 HB3 MET A 76 -1.377 1.372 -0.416 1.00 0.00 H new ATOM 0 HG2 MET A 76 -0.013 2.670 1.213 1.00 0.00 H new ATOM 0 HG3 MET A 76 -1.034 4.074 0.976 1.00 0.00 H new ATOM 0 HE1 MET A 76 -3.952 3.619 3.160 1.00 0.00 H new ATOM 0 HE2 MET A 76 -2.434 4.547 3.133 1.00 0.00 H new ATOM 0 HE3 MET A 76 -3.375 4.337 1.637 1.00 0.00 H new ATOM 1167 N GLN A 77 -1.906 2.167 -3.258 1.00 0.00 N ATOM 1168 CA GLN A 77 -2.208 1.428 -4.472 1.00 0.00 C ATOM 1169 C GLN A 77 -1.243 1.827 -5.591 1.00 0.00 C ATOM 1170 O GLN A 77 -0.943 1.024 -6.473 1.00 0.00 O ATOM 1171 CB GLN A 77 -3.662 1.646 -4.899 1.00 0.00 C ATOM 1172 CG GLN A 77 -3.991 0.838 -6.156 1.00 0.00 C ATOM 1173 CD GLN A 77 -4.867 -0.370 -5.818 1.00 0.00 C ATOM 1174 OE1 GLN A 77 -5.944 -0.558 -6.359 1.00 0.00 O ATOM 1175 NE2 GLN A 77 -4.346 -1.175 -4.897 1.00 0.00 N ATOM 0 H GLN A 77 -2.707 2.630 -2.829 1.00 0.00 H new ATOM 0 HA GLN A 77 -2.078 0.365 -4.269 1.00 0.00 H new ATOM 0 HB2 GLN A 77 -4.330 1.354 -4.089 1.00 0.00 H new ATOM 0 HB3 GLN A 77 -3.834 2.706 -5.088 1.00 0.00 H new ATOM 0 HG2 GLN A 77 -4.505 1.474 -6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 77 -3.068 0.502 -6.628 1.00 0.00 H new ATOM 0 HE21 GLN A 77 -3.439 -0.958 -4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 77 -4.854 -2.010 -4.603 1.00 0.00 H new ATOM 1184 N ASN A 78 -0.784 3.068 -5.518 1.00 0.00 N ATOM 1185 CA ASN A 78 0.141 3.583 -6.513 1.00 0.00 C ATOM 1186 C ASN A 78 1.542 3.037 -6.232 1.00 0.00 C ATOM 1187 O ASN A 78 2.345 2.875 -7.150 1.00 0.00 O ATOM 1188 CB ASN A 78 0.210 5.111 -6.462 1.00 0.00 C ATOM 1189 CG ASN A 78 -0.089 5.719 -7.833 1.00 0.00 C ATOM 1190 OD1 ASN A 78 -0.059 5.055 -8.856 1.00 0.00 O ATOM 1191 ND2 ASN A 78 -0.380 7.017 -7.798 1.00 0.00 N ATOM 0 H ASN A 78 -1.035 3.732 -4.785 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.212 3.270 -7.496 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.505 5.487 -5.730 1.00 0.00 H new ATOM 0 HB3 ASN A 78 1.200 5.423 -6.130 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -0.595 7.515 -8.662 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -0.388 7.514 -6.907 1.00 0.00 H new ATOM 1198 N PHE A 79 1.793 2.768 -4.959 1.00 0.00 N ATOM 1199 CA PHE A 79 3.084 2.243 -4.546 1.00 0.00 C ATOM 1200 C PHE A 79 3.172 0.738 -4.806 1.00 0.00 C ATOM 1201 O PHE A 79 4.236 0.225 -5.150 1.00 0.00 O ATOM 1202 CB PHE A 79 3.209 2.497 -3.042 1.00 0.00 C ATOM 1203 CG PHE A 79 4.400 1.792 -2.389 1.00 0.00 C ATOM 1204 CD1 PHE A 79 5.658 2.275 -2.569 1.00 0.00 C ATOM 1205 CD2 PHE A 79 4.200 0.682 -1.629 1.00 0.00 C ATOM 1206 CE1 PHE A 79 6.763 1.621 -1.963 1.00 0.00 C ATOM 1207 CE2 PHE A 79 5.305 0.028 -1.023 1.00 0.00 C ATOM 1208 CZ PHE A 79 6.563 0.511 -1.203 1.00 0.00 C ATOM 0 H PHE A 79 1.125 2.904 -4.200 1.00 0.00 H new ATOM 0 HA PHE A 79 3.881 2.729 -5.109 1.00 0.00 H new ATOM 0 HB2 PHE A 79 3.297 3.570 -2.871 1.00 0.00 H new ATOM 0 HB3 PHE A 79 2.292 2.170 -2.551 1.00 0.00 H new ATOM 0 HD1 PHE A 79 5.817 3.156 -3.173 1.00 0.00 H new ATOM 0 HD2 PHE A 79 3.201 0.298 -1.486 1.00 0.00 H new ATOM 0 HE1 PHE A 79 7.762 2.005 -2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 79 5.146 -0.853 -0.419 1.00 0.00 H new ATOM 0 HZ PHE A 79 7.404 0.013 -0.742 1.00 0.00 H new ATOM 1218 N LEU A 80 2.040 0.072 -4.631 1.00 0.00 N ATOM 1219 CA LEU A 80 1.976 -1.364 -4.843 1.00 0.00 C ATOM 1220 C LEU A 80 2.044 -1.658 -6.343 1.00 0.00 C ATOM 1221 O LEU A 80 2.289 -2.794 -6.746 1.00 0.00 O ATOM 1222 CB LEU A 80 0.743 -1.953 -4.155 1.00 0.00 C ATOM 1223 CG LEU A 80 0.664 -1.761 -2.640 1.00 0.00 C ATOM 1224 CD1 LEU A 80 -0.721 -2.137 -2.111 1.00 0.00 C ATOM 1225 CD2 LEU A 80 1.778 -2.534 -1.930 1.00 0.00 C ATOM 0 H LEU A 80 1.160 0.500 -4.345 1.00 0.00 H new ATOM 0 HA LEU A 80 2.833 -1.855 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.146 -1.509 -4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.708 -3.021 -4.368 1.00 0.00 H new ATOM 0 HG LEU A 80 0.816 -0.704 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.750 -1.991 -1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.474 -1.506 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.927 -3.182 -2.342 1.00 0.00 H new ATOM 0 HD21 LEU A 80 1.699 -2.380 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 80 1.682 -3.597 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 80 2.747 -2.176 -2.277 1.00 0.00 H new ATOM 1237 N ASN A 81 1.820 -0.615 -7.128 1.00 0.00 N ATOM 1238 CA ASN A 81 1.853 -0.747 -8.575 1.00 0.00 C ATOM 1239 C ASN A 81 3.305 -0.717 -9.053 1.00 0.00 C ATOM 1240 O ASN A 81 3.632 -1.287 -10.093 1.00 0.00 O ATOM 1241 CB ASN A 81 1.109 0.408 -9.250 1.00 0.00 C ATOM 1242 CG ASN A 81 -0.402 0.166 -9.241 1.00 0.00 C ATOM 1243 OD1 ASN A 81 -0.877 -0.957 -9.268 1.00 0.00 O ATOM 1244 ND2 ASN A 81 -1.127 1.280 -9.202 1.00 0.00 N ATOM 0 H ASN A 81 1.615 0.325 -6.790 1.00 0.00 H new ATOM 0 HA ASN A 81 1.373 -1.689 -8.839 1.00 0.00 H new ATOM 0 HB2 ASN A 81 1.335 1.341 -8.734 1.00 0.00 H new ATOM 0 HB3 ASN A 81 1.457 0.519 -10.277 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -2.146 1.226 -9.193 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -0.665 2.189 -9.181 1.00 0.00 H new ATOM 1251 N LEU A 82 4.139 -0.046 -8.272 1.00 0.00 N ATOM 1252 CA LEU A 82 5.549 0.065 -8.602 1.00 0.00 C ATOM 1253 C LEU A 82 6.112 -1.328 -8.893 1.00 0.00 C ATOM 1254 O LEU A 82 5.493 -2.335 -8.553 1.00 0.00 O ATOM 1255 CB LEU A 82 6.301 0.814 -7.500 1.00 0.00 C ATOM 1256 CG LEU A 82 6.265 2.341 -7.582 1.00 0.00 C ATOM 1257 CD1 LEU A 82 7.223 2.968 -6.567 1.00 0.00 C ATOM 1258 CD2 LEU A 82 6.547 2.820 -9.008 1.00 0.00 C ATOM 0 H LEU A 82 3.864 0.427 -7.411 1.00 0.00 H new ATOM 0 HA LEU A 82 5.682 0.659 -9.506 1.00 0.00 H new ATOM 0 HB2 LEU A 82 5.889 0.512 -6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 82 7.343 0.494 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 82 5.260 2.673 -7.323 1.00 0.00 H new ATOM 0 HD11 LEU A 82 7.178 4.054 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 82 6.935 2.666 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 82 8.240 2.631 -6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 82 6.516 3.909 -9.039 1.00 0.00 H new ATOM 0 HD22 LEU A 82 7.534 2.477 -9.319 1.00 0.00 H new ATOM 0 HD23 LEU A 82 5.793 2.416 -9.683 1.00 0.00 H new ATOM 1270 N PRO A 83 7.311 -1.341 -9.536 1.00 0.00 N ATOM 1271 CA PRO A 83 7.964 -2.593 -9.876 1.00 0.00 C ATOM 1272 C PRO A 83 8.582 -3.244 -8.637 1.00 0.00 C ATOM 1273 O PRO A 83 9.270 -2.581 -7.862 1.00 0.00 O ATOM 1274 CB PRO A 83 8.995 -2.225 -10.931 1.00 0.00 C ATOM 1275 CG PRO A 83 9.202 -0.725 -10.805 1.00 0.00 C ATOM 1276 CD PRO A 83 8.073 -0.168 -9.954 1.00 0.00 C ATOM 0 HA PRO A 83 7.269 -3.339 -10.261 1.00 0.00 H new ATOM 0 HB2 PRO A 83 9.929 -2.763 -10.769 1.00 0.00 H new ATOM 0 HB3 PRO A 83 8.644 -2.489 -11.929 1.00 0.00 H new ATOM 0 HG2 PRO A 83 10.167 -0.510 -10.346 1.00 0.00 H new ATOM 0 HG3 PRO A 83 9.205 -0.256 -11.789 1.00 0.00 H new ATOM 0 HD2 PRO A 83 8.458 0.381 -9.095 1.00 0.00 H new ATOM 0 HD3 PRO A 83 7.453 0.525 -10.523 1.00 0.00 H new ATOM 1284 N GLU A 84 8.314 -4.533 -8.489 1.00 0.00 N ATOM 1285 CA GLU A 84 8.836 -5.280 -7.357 1.00 0.00 C ATOM 1286 C GLU A 84 10.311 -4.941 -7.131 1.00 0.00 C ATOM 1287 O GLU A 84 10.744 -4.767 -5.994 1.00 0.00 O ATOM 1288 CB GLU A 84 8.643 -6.785 -7.558 1.00 0.00 C ATOM 1289 CG GLU A 84 8.832 -7.170 -9.026 1.00 0.00 C ATOM 1290 CD GLU A 84 9.684 -8.435 -9.156 1.00 0.00 C ATOM 1291 OE1 GLU A 84 10.583 -8.603 -8.304 1.00 0.00 O ATOM 1292 OE2 GLU A 84 9.415 -9.206 -10.103 1.00 0.00 O ATOM 0 H GLU A 84 7.743 -5.079 -9.134 1.00 0.00 H new ATOM 0 HA GLU A 84 8.277 -4.991 -6.467 1.00 0.00 H new ATOM 0 HB2 GLU A 84 9.355 -7.332 -6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.645 -7.075 -7.228 1.00 0.00 H new ATOM 0 HG2 GLU A 84 7.860 -7.333 -9.491 1.00 0.00 H new ATOM 0 HG3 GLU A 84 9.309 -6.350 -9.562 1.00 0.00 H new ATOM 1299 N VAL A 85 11.041 -4.859 -8.234 1.00 0.00 N ATOM 1300 CA VAL A 85 12.458 -4.544 -8.170 1.00 0.00 C ATOM 1301 C VAL A 85 12.647 -3.199 -7.465 1.00 0.00 C ATOM 1302 O VAL A 85 13.586 -3.027 -6.690 1.00 0.00 O ATOM 1303 CB VAL A 85 13.064 -4.573 -9.575 1.00 0.00 C ATOM 1304 CG1 VAL A 85 12.384 -5.633 -10.444 1.00 0.00 C ATOM 1305 CG2 VAL A 85 12.988 -3.194 -10.233 1.00 0.00 C ATOM 0 H VAL A 85 10.678 -5.005 -9.176 1.00 0.00 H new ATOM 0 HA VAL A 85 12.990 -5.294 -7.585 1.00 0.00 H new ATOM 0 HB VAL A 85 14.116 -4.842 -9.480 1.00 0.00 H new ATOM 0 HG11 VAL A 85 12.834 -5.632 -11.437 1.00 0.00 H new ATOM 0 HG12 VAL A 85 12.513 -6.615 -9.988 1.00 0.00 H new ATOM 0 HG13 VAL A 85 11.321 -5.408 -10.527 1.00 0.00 H new ATOM 0 HG21 VAL A 85 13.425 -3.242 -11.230 1.00 0.00 H new ATOM 0 HG22 VAL A 85 11.946 -2.884 -10.308 1.00 0.00 H new ATOM 0 HG23 VAL A 85 13.539 -2.472 -9.630 1.00 0.00 H new ATOM 1315 N GLU A 86 11.739 -2.281 -7.760 1.00 0.00 N ATOM 1316 CA GLU A 86 11.793 -0.957 -7.164 1.00 0.00 C ATOM 1317 C GLU A 86 11.462 -1.032 -5.672 1.00 0.00 C ATOM 1318 O GLU A 86 12.269 -0.636 -4.833 1.00 0.00 O ATOM 1319 CB GLU A 86 10.852 0.009 -7.887 1.00 0.00 C ATOM 1320 CG GLU A 86 11.598 0.802 -8.961 1.00 0.00 C ATOM 1321 CD GLU A 86 12.675 -0.057 -9.627 1.00 0.00 C ATOM 1322 OE1 GLU A 86 12.328 -0.735 -10.618 1.00 0.00 O ATOM 1323 OE2 GLU A 86 13.821 -0.017 -9.130 1.00 0.00 O ATOM 0 H GLU A 86 10.962 -2.428 -8.404 1.00 0.00 H new ATOM 0 HA GLU A 86 12.807 -0.573 -7.272 1.00 0.00 H new ATOM 0 HB2 GLU A 86 10.034 -0.548 -8.344 1.00 0.00 H new ATOM 0 HB3 GLU A 86 10.407 0.695 -7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 86 10.893 1.155 -9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 86 12.056 1.684 -8.514 1.00 0.00 H new ATOM 1330 N ARG A 87 10.273 -1.543 -5.388 1.00 0.00 N ATOM 1331 CA ARG A 87 9.825 -1.676 -4.012 1.00 0.00 C ATOM 1332 C ARG A 87 10.914 -2.332 -3.160 1.00 0.00 C ATOM 1333 O ARG A 87 11.138 -1.934 -2.018 1.00 0.00 O ATOM 1334 CB ARG A 87 8.547 -2.512 -3.927 1.00 0.00 C ATOM 1335 CG ARG A 87 7.530 -2.068 -4.980 1.00 0.00 C ATOM 1336 CD ARG A 87 6.102 -2.391 -4.533 1.00 0.00 C ATOM 1337 NE ARG A 87 5.640 -3.640 -5.179 1.00 0.00 N ATOM 1338 CZ ARG A 87 5.869 -4.867 -4.692 1.00 0.00 C ATOM 1339 NH1 ARG A 87 6.554 -5.017 -3.550 1.00 0.00 N ATOM 1340 NH2 ARG A 87 5.412 -5.943 -5.345 1.00 0.00 N ATOM 0 H ARG A 87 9.606 -1.870 -6.087 1.00 0.00 H new ATOM 0 HA ARG A 87 9.616 -0.675 -3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 87 8.787 -3.566 -4.070 1.00 0.00 H new ATOM 0 HB3 ARG A 87 8.111 -2.416 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 87 7.627 -0.997 -5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 87 7.740 -2.566 -5.927 1.00 0.00 H new ATOM 0 HD2 ARG A 87 6.067 -2.498 -3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 87 5.436 -1.569 -4.794 1.00 0.00 H new ATOM 0 HE ARG A 87 5.114 -3.562 -6.050 1.00 0.00 H new ATOM 0 HH11 ARG A 87 6.901 -4.197 -3.052 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.729 -5.951 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 87 4.889 -5.829 -6.213 1.00 0.00 H new ATOM 0 HH22 ARG A 87 5.587 -6.877 -4.974 1.00 0.00 H new ATOM 1354 N ASP A 88 11.562 -3.326 -3.748 1.00 0.00 N ATOM 1355 CA ASP A 88 12.622 -4.042 -3.058 1.00 0.00 C ATOM 1356 C ASP A 88 13.687 -3.045 -2.597 1.00 0.00 C ATOM 1357 O ASP A 88 14.100 -3.064 -1.439 1.00 0.00 O ATOM 1358 CB ASP A 88 13.293 -5.058 -3.983 1.00 0.00 C ATOM 1359 CG ASP A 88 12.949 -6.521 -3.695 1.00 0.00 C ATOM 1360 OD1 ASP A 88 13.348 -6.995 -2.610 1.00 0.00 O ATOM 1361 OD2 ASP A 88 12.294 -7.132 -4.568 1.00 0.00 O ATOM 0 H ASP A 88 11.374 -3.653 -4.696 1.00 0.00 H new ATOM 0 HA ASP A 88 12.180 -4.565 -2.210 1.00 0.00 H new ATOM 0 HB2 ASP A 88 13.013 -4.830 -5.012 1.00 0.00 H new ATOM 0 HB3 ASP A 88 14.374 -4.934 -3.912 1.00 0.00 H new ATOM 1366 N ARG A 89 14.102 -2.198 -3.528 1.00 0.00 N ATOM 1367 CA ARG A 89 15.111 -1.196 -3.232 1.00 0.00 C ATOM 1368 C ARG A 89 14.541 -0.129 -2.295 1.00 0.00 C ATOM 1369 O ARG A 89 15.206 0.292 -1.350 1.00 0.00 O ATOM 1370 CB ARG A 89 15.614 -0.526 -4.512 1.00 0.00 C ATOM 1371 CG ARG A 89 17.143 -0.466 -4.535 1.00 0.00 C ATOM 1372 CD ARG A 89 17.668 -0.447 -5.972 1.00 0.00 C ATOM 1373 NE ARG A 89 19.148 -0.406 -5.969 1.00 0.00 N ATOM 1374 CZ ARG A 89 19.892 -0.086 -7.037 1.00 0.00 C ATOM 1375 NH1 ARG A 89 19.301 0.221 -8.199 1.00 0.00 N ATOM 1376 NH2 ARG A 89 21.229 -0.074 -6.942 1.00 0.00 N ATOM 0 H ARG A 89 13.757 -2.185 -4.488 1.00 0.00 H new ATOM 0 HA ARG A 89 15.947 -1.700 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 89 15.255 -1.078 -5.381 1.00 0.00 H new ATOM 0 HB3 ARG A 89 15.206 0.482 -4.584 1.00 0.00 H new ATOM 0 HG2 ARG A 89 17.484 0.425 -4.007 1.00 0.00 H new ATOM 0 HG3 ARG A 89 17.553 -1.326 -4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 89 17.321 -1.332 -6.506 1.00 0.00 H new ATOM 0 HD3 ARG A 89 17.273 0.420 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 89 19.631 -0.635 -5.101 1.00 0.00 H new ATOM 0 HH11 ARG A 89 18.284 0.211 -8.272 1.00 0.00 H new ATOM 0 HH12 ARG A 89 19.868 0.464 -9.011 1.00 0.00 H new ATOM 0 HH21 ARG A 89 21.680 -0.308 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 89 21.796 0.169 -7.754 1.00 0.00 H new ATOM 1390 N ILE A 90 13.315 0.279 -2.591 1.00 0.00 N ATOM 1391 CA ILE A 90 12.648 1.289 -1.788 1.00 0.00 C ATOM 1392 C ILE A 90 12.668 0.861 -0.319 1.00 0.00 C ATOM 1393 O ILE A 90 13.214 1.565 0.529 1.00 0.00 O ATOM 1394 CB ILE A 90 11.244 1.563 -2.330 1.00 0.00 C ATOM 1395 CG1 ILE A 90 11.307 2.233 -3.704 1.00 0.00 C ATOM 1396 CG2 ILE A 90 10.421 2.379 -1.331 1.00 0.00 C ATOM 1397 CD1 ILE A 90 9.939 2.210 -4.389 1.00 0.00 C ATOM 0 H ILE A 90 12.767 -0.072 -3.376 1.00 0.00 H new ATOM 0 HA ILE A 90 13.180 2.239 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 90 10.736 0.608 -2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 90 11.646 3.263 -3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 90 12.039 1.721 -4.329 1.00 0.00 H new ATOM 0 HG21 ILE A 90 9.427 2.560 -1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 90 10.333 1.827 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 90 10.916 3.332 -1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 90 10.012 2.693 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 90 9.614 1.178 -4.519 1.00 0.00 H new ATOM 0 HD13 ILE A 90 9.215 2.744 -3.773 1.00 0.00 H new ATOM 1409 N TYR A 91 12.066 -0.291 -0.063 1.00 0.00 N ATOM 1410 CA TYR A 91 12.007 -0.821 1.289 1.00 0.00 C ATOM 1411 C TYR A 91 13.391 -0.809 1.942 1.00 0.00 C ATOM 1412 O TYR A 91 13.522 -0.472 3.118 1.00 0.00 O ATOM 1413 CB TYR A 91 11.533 -2.269 1.154 1.00 0.00 C ATOM 1414 CG TYR A 91 10.088 -2.408 0.669 1.00 0.00 C ATOM 1415 CD1 TYR A 91 9.091 -1.645 1.243 1.00 0.00 C ATOM 1416 CD2 TYR A 91 9.782 -3.295 -0.343 1.00 0.00 C ATOM 1417 CE1 TYR A 91 7.732 -1.776 0.786 1.00 0.00 C ATOM 1418 CE2 TYR A 91 8.423 -3.426 -0.799 1.00 0.00 C ATOM 1419 CZ TYR A 91 7.465 -2.660 -0.212 1.00 0.00 C ATOM 1420 OH TYR A 91 6.181 -2.784 -0.643 1.00 0.00 O ATOM 0 H TYR A 91 11.615 -0.873 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 91 11.342 -0.220 1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 91 12.190 -2.793 0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 91 11.630 -2.764 2.120 1.00 0.00 H new ATOM 0 HD1 TYR A 91 9.330 -0.950 2.034 1.00 0.00 H new ATOM 0 HD2 TYR A 91 10.562 -3.891 -0.793 1.00 0.00 H new ATOM 0 HE1 TYR A 91 6.942 -1.185 1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 91 8.170 -4.117 -1.589 1.00 0.00 H new ATOM 0 HH TYR A 91 5.916 -1.971 -1.121 1.00 0.00 H new ATOM 1430 N GLN A 92 14.387 -1.180 1.152 1.00 0.00 N ATOM 1431 CA GLN A 92 15.755 -1.216 1.639 1.00 0.00 C ATOM 1432 C GLN A 92 16.243 0.199 1.958 1.00 0.00 C ATOM 1433 O GLN A 92 16.708 0.464 3.065 1.00 0.00 O ATOM 1434 CB GLN A 92 16.679 -1.900 0.630 1.00 0.00 C ATOM 1435 CG GLN A 92 18.149 -1.653 0.976 1.00 0.00 C ATOM 1436 CD GLN A 92 18.544 -2.398 2.253 1.00 0.00 C ATOM 1437 OE1 GLN A 92 19.157 -3.558 2.034 1.00 0.00 O flip ATOM 1438 NE2 GLN A 92 18.307 -1.950 3.362 1.00 0.00 N flip ATOM 0 H GLN A 92 14.274 -1.459 0.177 1.00 0.00 H new ATOM 0 HA GLN A 92 15.777 -1.803 2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 92 16.480 -2.972 0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.470 -1.525 -0.372 1.00 0.00 H new ATOM 0 HG2 GLN A 92 18.781 -1.980 0.150 1.00 0.00 H new ATOM 0 HG3 GLN A 92 18.321 -0.585 1.106 1.00 0.00 H new ATOM 0 HE21 GLN A 92 17.833 -1.052 3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 92 18.583 -2.473 4.193 1.00 0.00 H new ATOM 1447 N ASP A 93 16.120 1.069 0.967 1.00 0.00 N ATOM 1448 CA ASP A 93 16.542 2.450 1.127 1.00 0.00 C ATOM 1449 C ASP A 93 15.975 3.004 2.436 1.00 0.00 C ATOM 1450 O ASP A 93 16.687 3.658 3.197 1.00 0.00 O ATOM 1451 CB ASP A 93 16.023 3.322 -0.018 1.00 0.00 C ATOM 1452 CG ASP A 93 17.052 4.285 -0.615 1.00 0.00 C ATOM 1453 OD1 ASP A 93 17.317 5.312 0.045 1.00 0.00 O ATOM 1454 OD2 ASP A 93 17.549 3.971 -1.719 1.00 0.00 O ATOM 0 H ASP A 93 15.734 0.844 0.050 1.00 0.00 H new ATOM 0 HA ASP A 93 17.632 2.470 1.130 1.00 0.00 H new ATOM 0 HB2 ASP A 93 15.653 2.672 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 93 15.173 3.901 0.343 1.00 0.00 H new ATOM 1459 N GLU A 94 14.700 2.720 2.658 1.00 0.00 N ATOM 1460 CA GLU A 94 14.030 3.181 3.862 1.00 0.00 C ATOM 1461 C GLU A 94 14.825 2.770 5.103 1.00 0.00 C ATOM 1462 O GLU A 94 15.317 3.623 5.840 1.00 0.00 O ATOM 1463 CB GLU A 94 12.596 2.651 3.929 1.00 0.00 C ATOM 1464 CG GLU A 94 11.651 3.699 4.520 1.00 0.00 C ATOM 1465 CD GLU A 94 11.721 3.699 6.049 1.00 0.00 C ATOM 1466 OE1 GLU A 94 12.668 3.075 6.574 1.00 0.00 O ATOM 1467 OE2 GLU A 94 10.825 4.324 6.657 1.00 0.00 O ATOM 0 H GLU A 94 14.113 2.177 2.025 1.00 0.00 H new ATOM 0 HA GLU A 94 13.979 4.269 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 94 12.259 2.375 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 94 12.567 1.746 4.536 1.00 0.00 H new ATOM 0 HG2 GLU A 94 11.914 4.686 4.140 1.00 0.00 H new ATOM 0 HG3 GLU A 94 10.629 3.495 4.199 1.00 0.00 H new