USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=16 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= 0.0838 USER MOD Set 1.2: A 53 CYS SG : rot -50:sc= -1.39 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -2.06 K(o=-5.3,f=-4.5) USER MOD Set 1.4: A 70 CYS SG : rot 142:sc= -1.92 USER MOD Set 2.1: A 18 CYS SG : rot 177:sc= 0.348 USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= -1.58 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.71 K(o=-5.7,f=-9.6!) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -2.77 K(o=-5.7,f=-4.9!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-3) 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= -0.775 K(o=-0.78,f=-4.8!) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.032 (180deg=-0.308) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 33 MET CE :methyl -179:sc= 0 (180deg=-0.0013) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.7!) 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= 0.0161 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0.0544 K(o=0.054,f=-6.5!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.00432 USER MOD Single : A 63 MET CE :methyl -158:sc= -0.214 (180deg=-1.96) USER MOD Single : A 69 ASN : amide:sc=-0.00146 X(o=-0.0015,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.510 4.232 3.126 1.00 0.00 N ATOM 194 CA TYR A 16 -16.536 4.884 2.258 1.00 0.00 C ATOM 195 C TYR A 16 -16.943 4.761 0.793 1.00 0.00 C ATOM 196 O TYR A 16 -16.736 3.723 0.165 1.00 0.00 O ATOM 197 CB TYR A 16 -15.148 4.276 2.466 1.00 0.00 C ATOM 198 CG TYR A 16 -14.676 4.322 3.902 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.090 3.367 4.822 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.815 5.322 4.339 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.662 3.406 6.134 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.380 5.368 5.649 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.807 4.408 6.543 1.00 0.00 C ATOM 204 OH TYR A 16 -13.377 4.450 7.850 1.00 0.00 O ATOM 0 HA TYR A 16 -16.505 5.942 2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.160 3.239 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.431 4.806 1.839 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.759 2.580 4.505 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.480 6.076 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.995 2.656 6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.710 6.151 5.972 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.779 5.217 7.973 1.00 0.00 H new ATOM 214 N ALA A 17 -17.523 5.829 0.255 1.00 0.00 N ATOM 215 CA ALA A 17 -17.956 5.843 -1.137 1.00 0.00 C ATOM 216 C ALA A 17 -17.059 6.739 -1.983 1.00 0.00 C ATOM 217 O ALA A 17 -16.896 7.924 -1.691 1.00 0.00 O ATOM 218 CB ALA A 17 -19.404 6.300 -1.234 1.00 0.00 C ATOM 0 H ALA A 17 -17.704 6.695 0.762 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.880 4.827 -1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.714 6.306 -2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.040 5.617 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.497 7.305 -0.822 1.00 0.00 H new ATOM 224 N CYS A 18 -16.478 6.166 -3.032 1.00 0.00 N ATOM 225 CA CYS A 18 -15.596 6.913 -3.920 1.00 0.00 C ATOM 226 C CYS A 18 -16.357 8.028 -4.632 1.00 0.00 C ATOM 227 O CYS A 18 -17.544 7.892 -4.928 1.00 0.00 O ATOM 228 CB CYS A 18 -14.962 5.975 -4.950 1.00 0.00 C ATOM 229 SG CYS A 18 -13.413 6.604 -5.674 1.00 0.00 S ATOM 0 H CYS A 18 -16.602 5.186 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.809 7.363 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.765 5.013 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.679 5.795 -5.752 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.919 5.714 -6.483 1.00 0.00 H new ATOM 234 N SER A 19 -15.664 9.130 -4.902 1.00 0.00 N ATOM 235 CA SER A 19 -16.275 10.270 -5.576 1.00 0.00 C ATOM 236 C SER A 19 -16.163 10.131 -7.091 1.00 0.00 C ATOM 237 O SER A 19 -17.160 10.210 -7.809 1.00 0.00 O ATOM 238 CB SER A 19 -15.613 11.572 -5.122 1.00 0.00 C ATOM 239 OG SER A 19 -16.492 12.673 -5.276 1.00 0.00 O ATOM 0 H SER A 19 -14.680 9.257 -4.665 1.00 0.00 H new ATOM 0 HA SER A 19 -17.331 10.295 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.313 11.486 -4.078 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.706 11.743 -5.701 1.00 0.00 H new ATOM 0 HG SER A 19 -16.045 13.492 -4.977 1.00 0.00 H new ATOM 245 N HIS A 20 -14.940 9.922 -7.570 1.00 0.00 N ATOM 246 CA HIS A 20 -14.696 9.771 -9.000 1.00 0.00 C ATOM 247 C HIS A 20 -15.654 8.752 -9.611 1.00 0.00 C ATOM 248 O HIS A 20 -16.174 8.953 -10.708 1.00 0.00 O ATOM 249 CB HIS A 20 -13.250 9.341 -9.249 1.00 0.00 C ATOM 250 CG HIS A 20 -12.251 10.432 -9.010 1.00 0.00 C ATOM 251 ND1 HIS A 20 -12.261 11.227 -7.884 1.00 0.00 N ATOM 252 CD2 HIS A 20 -11.207 10.856 -9.759 1.00 0.00 C ATOM 253 CE1 HIS A 20 -11.267 12.095 -7.952 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.612 11.890 -9.080 1.00 0.00 N ATOM 0 H HIS A 20 -14.104 9.854 -6.989 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.868 10.736 -9.476 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -13.014 8.496 -8.602 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.155 8.992 -10.277 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.899 10.455 -10.714 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.031 12.844 -7.211 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.796 12.415 -9.396 1.00 0.00 H new ATOM 262 N CYS A 21 -15.882 7.658 -8.892 1.00 0.00 N ATOM 263 CA CYS A 21 -16.776 6.606 -9.362 1.00 0.00 C ATOM 264 C CYS A 21 -17.853 6.304 -8.324 1.00 0.00 C ATOM 265 O CYS A 21 -17.861 6.881 -7.237 1.00 0.00 O ATOM 266 CB CYS A 21 -15.983 5.336 -9.675 1.00 0.00 C ATOM 267 SG CYS A 21 -15.197 4.573 -8.220 1.00 0.00 S ATOM 0 H CYS A 21 -15.460 7.477 -7.981 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.262 6.956 -10.273 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.650 4.609 -10.137 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.212 5.573 -10.408 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.589 5.488 -7.525 1.00 0.00 H new ATOM 272 N ASP A 22 -18.760 5.396 -8.669 1.00 0.00 N ATOM 273 CA ASP A 22 -19.841 5.016 -7.767 1.00 0.00 C ATOM 274 C ASP A 22 -19.493 3.739 -7.009 1.00 0.00 C ATOM 275 O ASP A 22 -20.346 2.877 -6.796 1.00 0.00 O ATOM 276 CB ASP A 22 -21.141 4.820 -8.549 1.00 0.00 C ATOM 277 CG ASP A 22 -22.365 4.851 -7.655 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.310 5.510 -6.596 1.00 0.00 O ATOM 279 OD2 ASP A 22 -23.378 4.216 -8.015 1.00 0.00 O ATOM 0 H ASP A 22 -18.768 4.910 -9.566 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.978 5.821 -7.045 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.228 5.600 -9.306 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.104 3.867 -9.076 1.00 0.00 H new ATOM 284 N LYS A 23 -18.232 3.623 -6.604 1.00 0.00 N ATOM 285 CA LYS A 23 -17.769 2.452 -5.869 1.00 0.00 C ATOM 286 C LYS A 23 -17.774 2.715 -4.367 1.00 0.00 C ATOM 287 O LYS A 23 -17.673 3.861 -3.926 1.00 0.00 O ATOM 288 CB LYS A 23 -16.361 2.062 -6.325 1.00 0.00 C ATOM 289 CG LYS A 23 -16.310 1.509 -7.738 1.00 0.00 C ATOM 290 CD LYS A 23 -16.462 -0.003 -7.751 1.00 0.00 C ATOM 291 CE LYS A 23 -17.905 -0.420 -7.515 1.00 0.00 C ATOM 292 NZ LYS A 23 -18.204 -1.750 -8.116 1.00 0.00 N ATOM 0 H LYS A 23 -17.513 4.326 -6.773 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.453 1.629 -6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.713 2.936 -6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.959 1.317 -5.638 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.102 1.960 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.364 1.784 -8.204 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.121 -0.396 -8.709 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.825 -0.440 -6.982 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.103 -0.453 -6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.573 0.329 -7.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.197 -1.998 -7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.040 -1.712 -9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.584 -2.470 -7.693 1.00 0.00 H new ATOM 306 N THR A 24 -17.889 1.647 -3.583 1.00 0.00 N ATOM 307 CA THR A 24 -17.906 1.763 -2.131 1.00 0.00 C ATOM 308 C THR A 24 -17.000 0.722 -1.485 1.00 0.00 C ATOM 309 O THR A 24 -16.694 -0.308 -2.087 1.00 0.00 O ATOM 310 CB THR A 24 -19.333 1.604 -1.571 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.869 0.332 -1.953 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.240 2.715 -2.077 1.00 0.00 C ATOM 0 H THR A 24 -17.972 0.692 -3.931 1.00 0.00 H new ATOM 0 HA THR A 24 -17.538 2.760 -1.890 1.00 0.00 H new ATOM 0 HB THR A 24 -19.283 1.665 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.775 0.237 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.242 2.581 -1.668 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.845 3.680 -1.760 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.285 2.681 -3.166 1.00 0.00 H new ATOM 320 N PHE A 25 -16.573 0.995 -0.257 1.00 0.00 N ATOM 321 CA PHE A 25 -15.701 0.081 0.471 1.00 0.00 C ATOM 322 C PHE A 25 -15.931 0.191 1.975 1.00 0.00 C ATOM 323 O PHE A 25 -16.411 1.212 2.468 1.00 0.00 O ATOM 324 CB PHE A 25 -14.235 0.374 0.145 1.00 0.00 C ATOM 325 CG PHE A 25 -13.985 0.635 -1.312 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.336 1.849 -1.882 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.400 -0.333 -2.113 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.107 2.092 -3.223 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.168 -0.094 -3.454 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.523 1.119 -4.011 1.00 0.00 C ATOM 0 H PHE A 25 -16.817 1.843 0.255 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.940 -0.936 0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.909 1.239 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.624 -0.471 0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.793 2.613 -1.271 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.122 -1.285 -1.684 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.384 3.042 -3.655 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.709 -0.856 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.345 1.306 -5.060 1.00 0.00 H new ATOM 340 N ARG A 26 -15.587 -0.869 2.699 1.00 0.00 N ATOM 341 CA ARG A 26 -15.758 -0.893 4.147 1.00 0.00 C ATOM 342 C ARG A 26 -14.663 -0.084 4.837 1.00 0.00 C ATOM 343 O ARG A 26 -14.948 0.861 5.573 1.00 0.00 O ATOM 344 CB ARG A 26 -15.741 -2.335 4.660 1.00 0.00 C ATOM 345 CG ARG A 26 -16.819 -3.212 4.045 1.00 0.00 C ATOM 346 CD ARG A 26 -16.579 -4.683 4.347 1.00 0.00 C ATOM 347 NE ARG A 26 -17.381 -5.555 3.492 1.00 0.00 N ATOM 348 CZ ARG A 26 -18.689 -5.728 3.641 1.00 0.00 C ATOM 349 NH1 ARG A 26 -19.341 -5.093 4.605 1.00 0.00 N ATOM 350 NH2 ARG A 26 -19.350 -6.539 2.823 1.00 0.00 N ATOM 0 H ARG A 26 -15.188 -1.722 2.307 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.722 -0.442 4.382 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -14.765 -2.774 4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -15.864 -2.328 5.743 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -17.795 -2.915 4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -16.842 -3.060 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -15.522 -4.913 4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -16.816 -4.882 5.392 1.00 0.00 H new ATOM 0 HE ARG A 26 -16.911 -6.058 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -18.838 -4.469 5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.346 -5.229 4.716 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.853 -7.030 2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -20.355 -6.671 2.938 1.00 0.00 H new ATOM 364 N GLN A 27 -13.413 -0.462 4.595 1.00 0.00 N ATOM 365 CA GLN A 27 -12.277 0.228 5.194 1.00 0.00 C ATOM 366 C GLN A 27 -11.657 1.213 4.209 1.00 0.00 C ATOM 367 O GLN A 27 -11.437 0.886 3.042 1.00 0.00 O ATOM 368 CB GLN A 27 -11.224 -0.782 5.653 1.00 0.00 C ATOM 369 CG GLN A 27 -11.674 -1.640 6.825 1.00 0.00 C ATOM 370 CD GLN A 27 -11.694 -0.877 8.134 1.00 0.00 C ATOM 371 OE1 GLN A 27 -11.883 0.340 8.154 1.00 0.00 O ATOM 372 NE2 GLN A 27 -11.498 -1.589 9.238 1.00 0.00 N ATOM 0 H GLN A 27 -13.161 -1.242 3.988 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.638 0.785 6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.966 -1.431 4.816 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.317 -0.247 5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.671 -2.031 6.622 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.008 -2.498 6.919 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.345 -2.596 9.175 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.500 -1.129 10.148 1.00 0.00 H new ATOM 381 N LYS A 28 -11.378 2.422 4.685 1.00 0.00 N ATOM 382 CA LYS A 28 -10.782 3.456 3.847 1.00 0.00 C ATOM 383 C LYS A 28 -9.647 2.886 3.003 1.00 0.00 C ATOM 384 O LYS A 28 -9.522 3.203 1.821 1.00 0.00 O ATOM 385 CB LYS A 28 -10.261 4.605 4.713 1.00 0.00 C ATOM 386 CG LYS A 28 -9.258 4.167 5.766 1.00 0.00 C ATOM 387 CD LYS A 28 -8.668 5.357 6.504 1.00 0.00 C ATOM 388 CE LYS A 28 -8.016 4.935 7.812 1.00 0.00 C ATOM 389 NZ LYS A 28 -9.023 4.492 8.815 1.00 0.00 N ATOM 0 H LYS A 28 -11.555 2.710 5.647 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.554 3.835 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.796 5.352 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.104 5.089 5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.745 3.501 6.478 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.458 3.598 5.293 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.930 5.850 5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.452 6.086 6.706 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.312 4.125 7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.442 5.768 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.608 4.538 9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.855 5.114 8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.311 3.514 8.609 1.00 0.00 H new ATOM 403 N GLN A 29 -8.824 2.043 3.619 1.00 0.00 N ATOM 404 CA GLN A 29 -7.700 1.429 2.923 1.00 0.00 C ATOM 405 C GLN A 29 -8.116 0.946 1.537 1.00 0.00 C ATOM 406 O GLN A 29 -7.438 1.216 0.544 1.00 0.00 O ATOM 407 CB GLN A 29 -7.144 0.260 3.738 1.00 0.00 C ATOM 408 CG GLN A 29 -5.977 -0.448 3.070 1.00 0.00 C ATOM 409 CD GLN A 29 -5.688 -1.803 3.684 1.00 0.00 C ATOM 410 OE1 GLN A 29 -6.125 -2.101 4.796 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.947 -2.635 2.960 1.00 0.00 N ATOM 0 H GLN A 29 -8.915 1.770 4.598 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.922 2.183 2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.825 0.627 4.713 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.942 -0.461 3.915 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.192 -0.573 2.009 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.087 0.177 3.144 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.605 -2.347 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.720 -3.561 3.321 1.00 0.00 H new ATOM 420 N LEU A 30 -9.232 0.229 1.477 1.00 0.00 N ATOM 421 CA LEU A 30 -9.739 -0.293 0.213 1.00 0.00 C ATOM 422 C LEU A 30 -10.010 0.838 -0.774 1.00 0.00 C ATOM 423 O LEU A 30 -9.501 0.833 -1.896 1.00 0.00 O ATOM 424 CB LEU A 30 -11.019 -1.098 0.447 1.00 0.00 C ATOM 425 CG LEU A 30 -10.828 -2.535 0.934 1.00 0.00 C ATOM 426 CD1 LEU A 30 -9.904 -3.298 -0.003 1.00 0.00 C ATOM 427 CD2 LEU A 30 -10.281 -2.549 2.354 1.00 0.00 C ATOM 0 H LEU A 30 -9.803 -0.004 2.289 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.978 -0.947 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.630 -0.567 1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.584 -1.123 -0.485 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.799 -3.030 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.780 -4.318 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.336 -3.318 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.933 -2.805 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.152 -3.580 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.319 -2.037 2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.980 -2.041 3.018 1.00 0.00 H new ATOM 439 N LEU A 31 -10.813 1.807 -0.349 1.00 0.00 N ATOM 440 CA LEU A 31 -11.150 2.948 -1.194 1.00 0.00 C ATOM 441 C LEU A 31 -9.899 3.737 -1.569 1.00 0.00 C ATOM 442 O LEU A 31 -9.854 4.390 -2.611 1.00 0.00 O ATOM 443 CB LEU A 31 -12.148 3.860 -0.479 1.00 0.00 C ATOM 444 CG LEU A 31 -12.268 5.283 -1.027 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.745 5.260 -2.471 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.212 6.108 -0.165 1.00 0.00 C ATOM 0 H LEU A 31 -11.243 1.826 0.576 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.605 2.569 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.132 3.392 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.867 3.919 0.572 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.282 5.747 -0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.825 6.281 -2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.032 4.705 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.721 4.777 -2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.285 7.118 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.199 5.646 -0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.829 6.153 0.854 1.00 0.00 H new ATOM 458 N ASP A 32 -8.886 3.669 -0.713 1.00 0.00 N ATOM 459 CA ASP A 32 -7.632 4.374 -0.955 1.00 0.00 C ATOM 460 C ASP A 32 -6.821 3.682 -2.045 1.00 0.00 C ATOM 461 O ASP A 32 -6.373 4.319 -2.998 1.00 0.00 O ATOM 462 CB ASP A 32 -6.812 4.457 0.334 1.00 0.00 C ATOM 463 CG ASP A 32 -5.742 5.530 0.271 1.00 0.00 C ATOM 464 OD1 ASP A 32 -6.053 6.696 0.588 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.594 5.202 -0.097 1.00 0.00 O ATOM 0 H ASP A 32 -8.908 3.133 0.155 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.870 5.383 -1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.478 4.661 1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.344 3.492 0.526 1.00 0.00 H new ATOM 470 N MET A 33 -6.636 2.374 -1.898 1.00 0.00 N ATOM 471 CA MET A 33 -5.878 1.596 -2.871 1.00 0.00 C ATOM 472 C MET A 33 -6.643 1.477 -4.186 1.00 0.00 C ATOM 473 O MET A 33 -6.043 1.386 -5.258 1.00 0.00 O ATOM 474 CB MET A 33 -5.575 0.203 -2.317 1.00 0.00 C ATOM 475 CG MET A 33 -6.820 -0.619 -2.023 1.00 0.00 C ATOM 476 SD MET A 33 -6.485 -2.390 -1.964 1.00 0.00 S ATOM 477 CE MET A 33 -7.787 -3.016 -3.022 1.00 0.00 C ATOM 0 H MET A 33 -7.000 1.831 -1.115 1.00 0.00 H new ATOM 0 HA MET A 33 -4.939 2.115 -3.062 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.954 -0.336 -3.032 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.992 0.304 -1.402 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.244 -0.301 -1.070 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.571 -0.420 -2.788 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.724 -4.103 -3.072 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.756 -2.727 -2.616 1.00 0.00 H new ATOM 0 HE3 MET A 33 -7.674 -2.600 -4.023 1.00 0.00 H new ATOM 487 N HIS A 34 -7.969 1.479 -4.097 1.00 0.00 N ATOM 488 CA HIS A 34 -8.815 1.371 -5.280 1.00 0.00 C ATOM 489 C HIS A 34 -8.561 2.533 -6.237 1.00 0.00 C ATOM 490 O HIS A 34 -8.444 2.339 -7.447 1.00 0.00 O ATOM 491 CB HIS A 34 -10.290 1.340 -4.877 1.00 0.00 C ATOM 492 CG HIS A 34 -11.204 1.930 -5.907 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.804 1.182 -6.898 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.622 3.204 -6.094 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.549 1.970 -7.651 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.457 3.202 -7.184 1.00 0.00 N ATOM 0 H HIS A 34 -8.481 1.554 -3.218 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.566 0.441 -5.791 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.585 0.308 -4.689 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.414 1.882 -3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.350 4.062 -5.497 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.134 1.660 -8.504 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.930 4.019 -7.570 1.00 0.00 H new ATOM 504 N PHE A 35 -8.478 3.739 -5.686 1.00 0.00 N ATOM 505 CA PHE A 35 -8.239 4.932 -6.490 1.00 0.00 C ATOM 506 C PHE A 35 -6.868 4.873 -7.157 1.00 0.00 C ATOM 507 O PHE A 35 -6.757 4.939 -8.381 1.00 0.00 O ATOM 508 CB PHE A 35 -8.344 6.188 -5.622 1.00 0.00 C ATOM 509 CG PHE A 35 -8.357 7.464 -6.414 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.240 7.860 -7.132 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.485 8.268 -6.439 1.00 0.00 C ATOM 512 CE1 PHE A 35 -7.249 9.035 -7.861 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.500 9.443 -7.166 1.00 0.00 C ATOM 514 CZ PHE A 35 -8.381 9.827 -7.879 1.00 0.00 C ATOM 0 H PHE A 35 -8.573 3.916 -4.686 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.000 4.973 -7.269 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.253 6.132 -5.024 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.505 6.210 -4.926 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.353 7.244 -7.122 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.363 7.973 -5.884 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.372 9.333 -8.416 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.386 10.061 -7.177 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.391 10.744 -8.449 1.00 0.00 H new ATOM 524 N LYS A 36 -5.826 4.751 -6.342 1.00 0.00 N ATOM 525 CA LYS A 36 -4.461 4.682 -6.850 1.00 0.00 C ATOM 526 C LYS A 36 -4.261 3.437 -7.707 1.00 0.00 C ATOM 527 O LYS A 36 -3.215 3.263 -8.332 1.00 0.00 O ATOM 528 CB LYS A 36 -3.462 4.682 -5.690 1.00 0.00 C ATOM 529 CG LYS A 36 -3.084 6.074 -5.213 1.00 0.00 C ATOM 530 CD LYS A 36 -1.972 6.670 -6.059 1.00 0.00 C ATOM 531 CE LYS A 36 -1.349 7.883 -5.385 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.053 8.262 -6.014 1.00 0.00 N ATOM 0 H LYS A 36 -5.901 4.698 -5.326 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.287 5.561 -7.471 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.887 4.124 -4.856 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.559 4.155 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.959 6.723 -5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.766 6.029 -4.171 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.205 5.917 -6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.368 6.957 -7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.040 8.724 -5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.191 7.670 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.340 9.093 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.615 7.468 -5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.207 8.490 -7.017 1.00 0.00 H new ATOM 546 N ARG A 37 -5.271 2.573 -7.733 1.00 0.00 N ATOM 547 CA ARG A 37 -5.205 1.344 -8.513 1.00 0.00 C ATOM 548 C ARG A 37 -5.890 1.521 -9.865 1.00 0.00 C ATOM 549 O ARG A 37 -5.254 1.417 -10.914 1.00 0.00 O ATOM 550 CB ARG A 37 -5.857 0.192 -7.746 1.00 0.00 C ATOM 551 CG ARG A 37 -5.991 -1.084 -8.562 1.00 0.00 C ATOM 552 CD ARG A 37 -6.682 -2.182 -7.768 1.00 0.00 C ATOM 553 NE ARG A 37 -7.257 -3.206 -8.637 1.00 0.00 N ATOM 554 CZ ARG A 37 -7.855 -4.302 -8.185 1.00 0.00 C ATOM 555 NH1 ARG A 37 -7.956 -4.516 -6.880 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.353 -5.188 -9.038 1.00 0.00 N ATOM 0 H ARG A 37 -6.145 2.702 -7.223 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.155 1.108 -8.685 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.268 -0.018 -6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.846 0.504 -7.410 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.557 -0.879 -9.470 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.003 -1.424 -8.872 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.966 -2.644 -7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.469 -1.745 -7.153 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.196 -3.072 -9.646 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.574 -3.838 -6.221 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.416 -5.359 -6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.277 -5.028 -10.042 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.812 -6.029 -8.689 1.00 0.00 H new ATOM 570 N TYR A 38 -7.191 1.789 -9.833 1.00 0.00 N ATOM 571 CA TYR A 38 -7.963 1.978 -11.055 1.00 0.00 C ATOM 572 C TYR A 38 -7.674 3.341 -11.677 1.00 0.00 C ATOM 573 O TYR A 38 -7.087 3.432 -12.756 1.00 0.00 O ATOM 574 CB TYR A 38 -9.459 1.845 -10.764 1.00 0.00 C ATOM 575 CG TYR A 38 -9.928 0.412 -10.645 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.446 -0.416 -9.639 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.852 -0.113 -11.539 1.00 0.00 C ATOM 578 CE1 TYR A 38 -9.870 -1.726 -9.527 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.284 -1.421 -11.434 1.00 0.00 C ATOM 580 CZ TYR A 38 -10.790 -2.224 -10.426 1.00 0.00 C ATOM 581 OH TYR A 38 -11.216 -3.527 -10.319 1.00 0.00 O ATOM 0 H TYR A 38 -7.733 1.880 -8.974 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.667 1.205 -11.764 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.689 2.372 -9.838 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.020 2.337 -11.558 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.727 -0.029 -8.932 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.240 0.512 -12.330 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.483 -2.357 -8.740 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.004 -1.813 -12.137 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.864 -3.719 -11.029 1.00 0.00 H new ATOM 591 N HIS A 39 -8.090 4.399 -10.988 1.00 0.00 N ATOM 592 CA HIS A 39 -7.875 5.758 -11.471 1.00 0.00 C ATOM 593 C HIS A 39 -6.398 6.003 -11.766 1.00 0.00 C ATOM 594 O HIS A 39 -6.046 6.933 -12.491 1.00 0.00 O ATOM 595 CB HIS A 39 -8.377 6.772 -10.443 1.00 0.00 C ATOM 596 CG HIS A 39 -9.845 6.669 -10.167 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.800 6.671 -11.162 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.521 6.559 -9.000 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.999 6.568 -10.619 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.858 6.498 -9.307 1.00 0.00 N ATOM 0 H HIS A 39 -8.578 4.341 -10.094 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.437 5.881 -12.397 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.830 6.633 -9.511 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.152 7.778 -10.797 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.089 6.525 -8.011 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.936 6.545 -11.156 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.618 6.413 -8.632 1.00 0.00 H new ATOM 608 N ASP A 40 -5.539 5.163 -11.198 1.00 0.00 N ATOM 609 CA ASP A 40 -4.101 5.288 -11.400 1.00 0.00 C ATOM 610 C ASP A 40 -3.471 3.928 -11.683 1.00 0.00 C ATOM 611 O ASP A 40 -3.479 3.026 -10.844 1.00 0.00 O ATOM 612 CB ASP A 40 -3.445 5.922 -10.172 1.00 0.00 C ATOM 613 CG ASP A 40 -4.001 7.298 -9.863 1.00 0.00 C ATOM 614 OD1 ASP A 40 -5.211 7.513 -10.088 1.00 0.00 O ATOM 615 OD2 ASP A 40 -3.227 8.159 -9.397 1.00 0.00 O ATOM 0 H ASP A 40 -5.814 4.388 -10.594 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.935 5.932 -12.264 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.592 5.272 -9.309 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.370 5.996 -10.336 1.00 0.00 H new ATOM 620 N PRO A 41 -2.914 3.773 -12.893 1.00 0.00 N ATOM 621 CA PRO A 41 -2.271 2.525 -13.315 1.00 0.00 C ATOM 622 C PRO A 41 -0.964 2.267 -12.572 1.00 0.00 C ATOM 623 O PRO A 41 -0.254 1.306 -12.864 1.00 0.00 O ATOM 624 CB PRO A 41 -2.003 2.750 -14.805 1.00 0.00 C ATOM 625 CG PRO A 41 -1.917 4.230 -14.955 1.00 0.00 C ATOM 626 CD PRO A 41 -2.869 4.805 -13.943 1.00 0.00 C ATOM 0 HA PRO A 41 -2.894 1.655 -13.107 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.078 2.266 -15.118 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.803 2.336 -15.418 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.901 4.582 -14.778 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.189 4.536 -15.965 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.514 5.759 -13.554 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.854 4.983 -14.374 1.00 0.00 H new ATOM 634 N ASN A 42 -0.654 3.131 -11.611 1.00 0.00 N ATOM 635 CA ASN A 42 0.567 2.995 -10.826 1.00 0.00 C ATOM 636 C ASN A 42 0.452 1.841 -9.835 1.00 0.00 C ATOM 637 O ASN A 42 1.171 0.846 -9.938 1.00 0.00 O ATOM 638 CB ASN A 42 0.865 4.296 -10.078 1.00 0.00 C ATOM 639 CG ASN A 42 0.844 5.506 -10.992 1.00 0.00 C ATOM 640 OD1 ASN A 42 -0.001 6.391 -10.850 1.00 0.00 O ATOM 641 ND2 ASN A 42 1.776 5.550 -11.937 1.00 0.00 N ATOM 0 H ASN A 42 -1.231 3.933 -11.357 1.00 0.00 H new ATOM 0 HA ASN A 42 1.387 2.781 -11.511 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.131 4.431 -9.283 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.842 4.222 -9.600 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.812 6.339 -12.582 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.456 4.794 -12.018 1.00 0.00 H new ATOM 708 N ALA A 47 -1.384 -10.341 -7.327 1.00 0.00 N ATOM 709 CA ALA A 47 -2.318 -11.459 -7.384 1.00 0.00 C ATOM 710 C ALA A 47 -1.690 -12.664 -8.076 1.00 0.00 C ATOM 711 O ALA A 47 -1.525 -12.676 -9.296 1.00 0.00 O ATOM 712 CB ALA A 47 -3.595 -11.043 -8.099 1.00 0.00 C ATOM 0 HA ALA A 47 -2.564 -11.748 -6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.284 -11.887 -8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.061 -10.217 -7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.357 -10.726 -9.114 1.00 0.00 H new ATOM 718 N PHE A 48 -1.342 -13.677 -7.290 1.00 0.00 N ATOM 719 CA PHE A 48 -0.730 -14.887 -7.827 1.00 0.00 C ATOM 720 C PHE A 48 -1.542 -16.121 -7.447 1.00 0.00 C ATOM 721 O PHE A 48 -1.584 -16.516 -6.282 1.00 0.00 O ATOM 722 CB PHE A 48 0.705 -15.029 -7.316 1.00 0.00 C ATOM 723 CG PHE A 48 1.583 -13.860 -7.660 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.485 -12.672 -6.954 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.506 -13.949 -8.689 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.291 -11.594 -7.269 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.315 -12.875 -9.009 1.00 0.00 C ATOM 728 CZ PHE A 48 3.208 -11.696 -8.297 1.00 0.00 C ATOM 0 H PHE A 48 -1.473 -13.684 -6.279 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.714 -14.805 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.686 -15.152 -6.233 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.142 -15.936 -7.733 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.771 -12.587 -6.148 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.595 -14.869 -9.248 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.204 -10.673 -6.712 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.030 -12.957 -9.814 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.840 -10.856 -8.544 1.00 0.00 H new ATOM 738 N VAL A 49 -2.186 -16.727 -8.440 1.00 0.00 N ATOM 739 CA VAL A 49 -2.997 -17.917 -8.211 1.00 0.00 C ATOM 740 C VAL A 49 -2.268 -19.175 -8.668 1.00 0.00 C ATOM 741 O VAL A 49 -1.516 -19.151 -9.643 1.00 0.00 O ATOM 742 CB VAL A 49 -4.348 -17.825 -8.945 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.986 -19.201 -9.065 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.279 -16.858 -8.229 1.00 0.00 C ATOM 0 H VAL A 49 -2.162 -16.413 -9.410 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.178 -17.975 -7.138 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.169 -17.445 -9.951 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.939 -19.116 -9.586 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.324 -19.861 -9.625 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.152 -19.613 -8.070 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.229 -16.806 -8.762 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.453 -17.207 -7.211 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.824 -15.868 -8.201 1.00 0.00 H new ATOM 754 N CYS A 50 -2.494 -20.275 -7.958 1.00 0.00 N ATOM 755 CA CYS A 50 -1.859 -21.545 -8.290 1.00 0.00 C ATOM 756 C CYS A 50 -2.469 -22.144 -9.553 1.00 0.00 C ATOM 757 O CYS A 50 -3.667 -22.009 -9.802 1.00 0.00 O ATOM 758 CB CYS A 50 -2.000 -22.528 -7.126 1.00 0.00 C ATOM 759 SG CYS A 50 -0.805 -23.903 -7.166 1.00 0.00 S ATOM 0 H CYS A 50 -3.113 -20.313 -7.148 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.801 -21.358 -8.473 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.881 -21.984 -6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.010 -22.938 -7.131 1.00 0.00 H new ATOM 0 HG CYS A 50 0.341 -23.495 -6.708 1.00 0.00 H new ATOM 764 N SER A 51 -1.636 -22.808 -10.349 1.00 0.00 N ATOM 765 CA SER A 51 -2.091 -23.425 -11.589 1.00 0.00 C ATOM 766 C SER A 51 -2.349 -24.916 -11.390 1.00 0.00 C ATOM 767 O SER A 51 -2.887 -25.588 -12.271 1.00 0.00 O ATOM 768 CB SER A 51 -1.057 -23.218 -12.696 1.00 0.00 C ATOM 769 OG SER A 51 -1.297 -22.011 -13.399 1.00 0.00 O ATOM 0 H SER A 51 -0.642 -22.932 -10.157 1.00 0.00 H new ATOM 0 HA SER A 51 -3.026 -22.948 -11.882 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.056 -23.198 -12.264 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.088 -24.059 -13.389 1.00 0.00 H new ATOM 0 HG SER A 51 -0.621 -21.901 -14.100 1.00 0.00 H new ATOM 775 N LYS A 52 -1.960 -25.427 -10.227 1.00 0.00 N ATOM 776 CA LYS A 52 -2.149 -26.838 -9.910 1.00 0.00 C ATOM 777 C LYS A 52 -3.532 -27.082 -9.315 1.00 0.00 C ATOM 778 O LYS A 52 -4.278 -27.942 -9.784 1.00 0.00 O ATOM 779 CB LYS A 52 -1.071 -27.310 -8.931 1.00 0.00 C ATOM 780 CG LYS A 52 0.326 -27.324 -9.526 1.00 0.00 C ATOM 781 CD LYS A 52 1.263 -28.215 -8.728 1.00 0.00 C ATOM 782 CE LYS A 52 2.543 -28.507 -9.495 1.00 0.00 C ATOM 783 NZ LYS A 52 2.353 -29.589 -10.501 1.00 0.00 N ATOM 0 H LYS A 52 -1.512 -24.885 -9.488 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.066 -27.407 -10.836 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.078 -26.661 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.320 -28.313 -8.586 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.280 -27.674 -10.557 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.722 -26.309 -9.552 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.507 -27.733 -7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.760 -29.152 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.881 -27.600 -9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.328 -28.795 -8.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.248 -29.758 -11.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.055 -30.462 -10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.622 -29.304 -11.184 1.00 0.00 H new ATOM 797 N CYS A 53 -3.870 -26.318 -8.282 1.00 0.00 N ATOM 798 CA CYS A 53 -5.164 -26.450 -7.623 1.00 0.00 C ATOM 799 C CYS A 53 -6.043 -25.234 -7.902 1.00 0.00 C ATOM 800 O CYS A 53 -7.218 -25.368 -8.240 1.00 0.00 O ATOM 801 CB CYS A 53 -4.977 -26.622 -6.115 1.00 0.00 C ATOM 802 SG CYS A 53 -4.090 -25.247 -5.313 1.00 0.00 S ATOM 0 H CYS A 53 -3.265 -25.600 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.659 -27.334 -8.024 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.956 -26.730 -5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.432 -27.548 -5.931 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.995 -24.996 -5.968 1.00 0.00 H new ATOM 807 N GLY A 54 -5.463 -24.046 -7.759 1.00 0.00 N ATOM 808 CA GLY A 54 -6.207 -22.823 -7.999 1.00 0.00 C ATOM 809 C GLY A 54 -6.340 -21.971 -6.753 1.00 0.00 C ATOM 810 O GLY A 54 -7.339 -21.274 -6.572 1.00 0.00 O ATOM 0 H GLY A 54 -4.491 -23.909 -7.481 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.710 -22.246 -8.778 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.200 -23.073 -8.372 1.00 0.00 H new ATOM 814 N LYS A 55 -5.332 -22.027 -5.889 1.00 0.00 N ATOM 815 CA LYS A 55 -5.340 -21.255 -4.652 1.00 0.00 C ATOM 816 C LYS A 55 -4.782 -19.853 -4.882 1.00 0.00 C ATOM 817 O LYS A 55 -3.846 -19.666 -5.660 1.00 0.00 O ATOM 818 CB LYS A 55 -4.521 -21.970 -3.575 1.00 0.00 C ATOM 819 CG LYS A 55 -5.332 -22.955 -2.750 1.00 0.00 C ATOM 820 CD LYS A 55 -4.436 -23.948 -2.029 1.00 0.00 C ATOM 821 CE LYS A 55 -5.238 -24.861 -1.114 1.00 0.00 C ATOM 822 NZ LYS A 55 -5.605 -24.184 0.161 1.00 0.00 N ATOM 0 H LYS A 55 -4.499 -22.600 -6.023 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.373 -21.166 -4.315 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.695 -22.500 -4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.082 -21.226 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.935 -22.412 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.024 -23.492 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.895 -24.548 -2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.691 -23.409 -1.444 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.144 -25.185 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.657 -25.757 -0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.151 -24.839 0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.741 -23.897 0.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.181 -23.343 -0.046 1.00 0.00 H new ATOM 836 N THR A 56 -5.362 -18.871 -4.199 1.00 0.00 N ATOM 837 CA THR A 56 -4.923 -17.488 -4.328 1.00 0.00 C ATOM 838 C THR A 56 -3.858 -17.149 -3.292 1.00 0.00 C ATOM 839 O THR A 56 -3.979 -17.512 -2.121 1.00 0.00 O ATOM 840 CB THR A 56 -6.102 -16.508 -4.176 1.00 0.00 C ATOM 841 OG1 THR A 56 -6.919 -16.894 -3.065 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.942 -16.471 -5.443 1.00 0.00 C ATOM 0 H THR A 56 -6.137 -19.009 -3.551 1.00 0.00 H new ATOM 0 HA THR A 56 -4.499 -17.383 -5.327 1.00 0.00 H new ATOM 0 HB THR A 56 -5.698 -15.511 -3.999 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.665 -16.265 -2.974 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.768 -15.772 -5.312 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.323 -16.148 -6.280 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.337 -17.466 -5.647 1.00 0.00 H new ATOM 850 N PHE A 57 -2.814 -16.452 -3.728 1.00 0.00 N ATOM 851 CA PHE A 57 -1.727 -16.065 -2.837 1.00 0.00 C ATOM 852 C PHE A 57 -1.443 -14.569 -2.943 1.00 0.00 C ATOM 853 O PHE A 57 -1.439 -14.002 -4.036 1.00 0.00 O ATOM 854 CB PHE A 57 -0.462 -16.860 -3.165 1.00 0.00 C ATOM 855 CG PHE A 57 -0.580 -18.326 -2.861 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.349 -19.154 -3.662 1.00 0.00 C ATOM 857 CD2 PHE A 57 0.079 -18.877 -1.773 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.460 -20.504 -3.385 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.027 -20.225 -1.491 1.00 0.00 C ATOM 860 CZ PHE A 57 -0.798 -21.040 -2.298 1.00 0.00 C ATOM 0 H PHE A 57 -2.698 -16.144 -4.693 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.032 -16.288 -1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.227 -16.734 -4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.374 -16.446 -2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.868 -18.740 -4.514 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.682 -18.245 -1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.063 -21.138 -4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.492 -20.642 -0.641 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.883 -22.094 -2.079 1.00 0.00 H new ATOM 870 N THR A 58 -1.206 -13.935 -1.799 1.00 0.00 N ATOM 871 CA THR A 58 -0.923 -12.506 -1.761 1.00 0.00 C ATOM 872 C THR A 58 0.459 -12.204 -2.330 1.00 0.00 C ATOM 873 O THR A 58 0.657 -11.190 -2.999 1.00 0.00 O ATOM 874 CB THR A 58 -1.006 -11.954 -0.326 1.00 0.00 C ATOM 875 OG1 THR A 58 -0.532 -10.604 -0.291 1.00 0.00 O ATOM 876 CG2 THR A 58 -0.188 -12.809 0.631 1.00 0.00 C ATOM 0 H THR A 58 -1.204 -14.389 -0.886 1.00 0.00 H new ATOM 0 HA THR A 58 -1.681 -12.018 -2.374 1.00 0.00 H new ATOM 0 HB THR A 58 -2.049 -11.980 -0.011 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.590 -10.261 0.625 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.262 -12.400 1.638 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.571 -13.830 0.625 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.855 -12.811 0.316 1.00 0.00 H new ATOM 884 N ARG A 59 1.411 -13.091 -2.061 1.00 0.00 N ATOM 885 CA ARG A 59 2.775 -12.919 -2.547 1.00 0.00 C ATOM 886 C ARG A 59 3.114 -13.969 -3.600 1.00 0.00 C ATOM 887 O ARG A 59 2.494 -15.031 -3.654 1.00 0.00 O ATOM 888 CB ARG A 59 3.767 -13.007 -1.386 1.00 0.00 C ATOM 889 CG ARG A 59 3.634 -11.872 -0.383 1.00 0.00 C ATOM 890 CD ARG A 59 4.652 -11.998 0.739 1.00 0.00 C ATOM 891 NE ARG A 59 4.797 -10.754 1.489 1.00 0.00 N ATOM 892 CZ ARG A 59 5.370 -9.662 0.997 1.00 0.00 C ATOM 893 NH1 ARG A 59 5.850 -9.660 -0.239 1.00 0.00 N ATOM 894 NH2 ARG A 59 5.465 -8.567 1.741 1.00 0.00 N ATOM 0 H ARG A 59 1.263 -13.936 -1.509 1.00 0.00 H new ATOM 0 HA ARG A 59 2.849 -11.933 -3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.625 -13.956 -0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.781 -13.011 -1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.768 -10.918 -0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.628 -11.871 0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.348 -12.796 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.617 -12.284 0.322 1.00 0.00 H new ATOM 0 HE ARG A 59 4.438 -10.722 2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.780 -10.499 -0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.290 -8.819 -0.614 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.097 -8.563 2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.906 -7.729 1.361 1.00 0.00 H new ATOM 908 N ARG A 60 4.101 -13.664 -4.436 1.00 0.00 N ATOM 909 CA ARG A 60 4.521 -14.580 -5.489 1.00 0.00 C ATOM 910 C ARG A 60 5.349 -15.726 -4.915 1.00 0.00 C ATOM 911 O ARG A 60 4.950 -16.888 -4.981 1.00 0.00 O ATOM 912 CB ARG A 60 5.331 -13.834 -6.551 1.00 0.00 C ATOM 913 CG ARG A 60 5.458 -14.591 -7.863 1.00 0.00 C ATOM 914 CD ARG A 60 6.513 -15.683 -7.776 1.00 0.00 C ATOM 915 NE ARG A 60 7.841 -15.141 -7.502 1.00 0.00 N ATOM 916 CZ ARG A 60 8.663 -14.697 -8.446 1.00 0.00 C ATOM 917 NH1 ARG A 60 8.295 -14.730 -9.719 1.00 0.00 N ATOM 918 NH2 ARG A 60 9.856 -14.218 -8.116 1.00 0.00 N ATOM 0 H ARG A 60 4.625 -12.789 -4.404 1.00 0.00 H new ATOM 0 HA ARG A 60 3.626 -14.997 -5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.862 -12.869 -6.742 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.328 -13.632 -6.160 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.496 -15.033 -8.124 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.717 -13.896 -8.662 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.240 -16.388 -6.991 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.535 -16.241 -8.712 1.00 0.00 H new ATOM 0 HE ARG A 60 8.155 -15.101 -6.532 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.379 -15.097 -9.976 1.00 0.00 H new ATOM 0 HH12 ARG A 60 8.928 -14.388 -10.442 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.142 -14.191 -7.137 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.487 -13.877 -8.841 1.00 0.00 H new ATOM 932 N ASN A 61 6.505 -15.389 -4.352 1.00 0.00 N ATOM 933 CA ASN A 61 7.391 -16.390 -3.767 1.00 0.00 C ATOM 934 C ASN A 61 6.592 -17.449 -3.013 1.00 0.00 C ATOM 935 O ASN A 61 6.724 -18.645 -3.274 1.00 0.00 O ATOM 936 CB ASN A 61 8.394 -15.723 -2.823 1.00 0.00 C ATOM 937 CG ASN A 61 9.203 -14.640 -3.510 1.00 0.00 C ATOM 938 OD1 ASN A 61 8.762 -14.054 -4.499 1.00 0.00 O ATOM 939 ND2 ASN A 61 10.393 -14.370 -2.988 1.00 0.00 N ATOM 0 H ASN A 61 6.850 -14.431 -4.288 1.00 0.00 H new ATOM 0 HA ASN A 61 7.933 -16.878 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.860 -15.292 -1.976 1.00 0.00 H new ATOM 0 HB3 ASN A 61 9.070 -16.479 -2.423 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.983 -13.651 -3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.718 -14.881 -2.167 1.00 0.00 H new ATOM 946 N THR A 62 5.762 -17.000 -2.076 1.00 0.00 N ATOM 947 CA THR A 62 4.942 -17.908 -1.284 1.00 0.00 C ATOM 948 C THR A 62 4.171 -18.874 -2.177 1.00 0.00 C ATOM 949 O THR A 62 4.069 -20.063 -1.878 1.00 0.00 O ATOM 950 CB THR A 62 3.944 -17.137 -0.400 1.00 0.00 C ATOM 951 OG1 THR A 62 4.616 -16.074 0.286 1.00 0.00 O ATOM 952 CG2 THR A 62 3.288 -18.065 0.612 1.00 0.00 C ATOM 0 H THR A 62 5.640 -16.013 -1.847 1.00 0.00 H new ATOM 0 HA THR A 62 5.622 -18.472 -0.645 1.00 0.00 H new ATOM 0 HB THR A 62 3.169 -16.721 -1.044 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.974 -15.588 0.844 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.587 -17.498 1.225 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.753 -18.856 0.087 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.053 -18.507 1.250 1.00 0.00 H new ATOM 960 N MET A 63 3.630 -18.355 -3.274 1.00 0.00 N ATOM 961 CA MET A 63 2.870 -19.173 -4.211 1.00 0.00 C ATOM 962 C MET A 63 3.791 -20.108 -4.988 1.00 0.00 C ATOM 963 O MET A 63 3.615 -21.326 -4.967 1.00 0.00 O ATOM 964 CB MET A 63 2.091 -18.284 -5.182 1.00 0.00 C ATOM 965 CG MET A 63 1.020 -19.029 -5.963 1.00 0.00 C ATOM 966 SD MET A 63 1.664 -19.808 -7.456 1.00 0.00 S ATOM 967 CE MET A 63 1.414 -18.501 -8.655 1.00 0.00 C ATOM 0 H MET A 63 3.704 -17.372 -3.536 1.00 0.00 H new ATOM 0 HA MET A 63 2.167 -19.777 -3.638 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.624 -17.473 -4.624 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.789 -17.827 -5.884 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.574 -19.791 -5.324 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.225 -18.335 -6.234 1.00 0.00 H new ATOM 0 HE1 MET A 63 1.385 -18.928 -9.658 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.471 -17.994 -8.449 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.233 -17.785 -8.589 1.00 0.00 H new ATOM 977 N ALA A 64 4.773 -19.531 -5.672 1.00 0.00 N ATOM 978 CA ALA A 64 5.723 -20.313 -6.454 1.00 0.00 C ATOM 979 C ALA A 64 6.183 -21.546 -5.684 1.00 0.00 C ATOM 980 O ALA A 64 6.218 -22.651 -6.227 1.00 0.00 O ATOM 981 CB ALA A 64 6.918 -19.456 -6.844 1.00 0.00 C ATOM 0 H ALA A 64 4.932 -18.524 -5.701 1.00 0.00 H new ATOM 0 HA ALA A 64 5.220 -20.649 -7.361 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.619 -20.053 -7.427 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.579 -18.609 -7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.413 -19.091 -5.944 1.00 0.00 H new ATOM 987 N ARG A 65 6.535 -21.351 -4.418 1.00 0.00 N ATOM 988 CA ARG A 65 6.995 -22.447 -3.574 1.00 0.00 C ATOM 989 C ARG A 65 5.869 -23.444 -3.316 1.00 0.00 C ATOM 990 O ARG A 65 6.077 -24.657 -3.357 1.00 0.00 O ATOM 991 CB ARG A 65 7.528 -21.908 -2.245 1.00 0.00 C ATOM 992 CG ARG A 65 8.821 -21.121 -2.382 1.00 0.00 C ATOM 993 CD ARG A 65 9.199 -20.440 -1.076 1.00 0.00 C ATOM 994 NE ARG A 65 9.340 -21.396 0.019 1.00 0.00 N ATOM 995 CZ ARG A 65 10.084 -21.175 1.097 1.00 0.00 C ATOM 996 NH1 ARG A 65 10.751 -20.036 1.224 1.00 0.00 N ATOM 997 NH2 ARG A 65 10.162 -22.094 2.051 1.00 0.00 N ATOM 0 H ARG A 65 6.510 -20.443 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 65 7.800 -22.962 -4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.770 -21.269 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.691 -22.743 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.624 -21.790 -2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.711 -20.372 -3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.136 -19.899 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.438 -19.703 -0.818 1.00 0.00 H new ATOM 0 HE ARG A 65 8.840 -22.282 -0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.693 -19.327 0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.322 -19.869 2.053 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.650 -22.971 1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.734 -21.923 2.878 1.00 0.00 H new ATOM 1011 N HIS A 66 4.674 -22.924 -3.050 1.00 0.00 N ATOM 1012 CA HIS A 66 3.515 -23.768 -2.786 1.00 0.00 C ATOM 1013 C HIS A 66 3.277 -24.741 -3.937 1.00 0.00 C ATOM 1014 O HIS A 66 2.986 -25.916 -3.718 1.00 0.00 O ATOM 1015 CB HIS A 66 2.271 -22.907 -2.565 1.00 0.00 C ATOM 1016 CG HIS A 66 0.986 -23.639 -2.802 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.452 -24.535 -1.900 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.126 -23.602 -3.847 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.679 -25.019 -2.380 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.900 -24.469 -3.560 1.00 0.00 N ATOM 0 H HIS A 66 4.484 -21.923 -3.012 1.00 0.00 H new ATOM 0 HA HIS A 66 3.714 -24.344 -1.883 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.280 -22.526 -1.544 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.315 -22.043 -3.228 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.228 -23.003 -4.740 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.315 -25.742 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.702 -24.657 -4.161 1.00 0.00 H new ATOM 1028 N ALA A 67 3.402 -24.242 -5.162 1.00 0.00 N ATOM 1029 CA ALA A 67 3.202 -25.067 -6.347 1.00 0.00 C ATOM 1030 C ALA A 67 4.031 -26.345 -6.273 1.00 0.00 C ATOM 1031 O ALA A 67 3.503 -27.448 -6.414 1.00 0.00 O ATOM 1032 CB ALA A 67 3.550 -24.282 -7.602 1.00 0.00 C ATOM 0 H ALA A 67 3.641 -23.270 -5.360 1.00 0.00 H new ATOM 0 HA ALA A 67 2.150 -25.349 -6.389 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.396 -24.911 -8.479 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.911 -23.402 -7.670 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.593 -23.970 -7.558 1.00 0.00 H new ATOM 1038 N ASP A 68 5.331 -26.188 -6.051 1.00 0.00 N ATOM 1039 CA ASP A 68 6.234 -27.330 -5.958 1.00 0.00 C ATOM 1040 C ASP A 68 5.628 -28.433 -5.095 1.00 0.00 C ATOM 1041 O ASP A 68 5.458 -29.564 -5.547 1.00 0.00 O ATOM 1042 CB ASP A 68 7.581 -26.896 -5.379 1.00 0.00 C ATOM 1043 CG ASP A 68 8.214 -25.768 -6.170 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.579 -25.997 -7.342 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.347 -24.656 -5.617 1.00 0.00 O ATOM 0 H ASP A 68 5.783 -25.282 -5.932 1.00 0.00 H new ATOM 0 HA ASP A 68 6.388 -27.723 -6.963 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.444 -26.579 -4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.259 -27.750 -5.363 1.00 0.00 H new ATOM 1050 N ASN A 69 5.305 -28.094 -3.851 1.00 0.00 N ATOM 1051 CA ASN A 69 4.719 -29.056 -2.925 1.00 0.00 C ATOM 1052 C ASN A 69 3.290 -29.404 -3.332 1.00 0.00 C ATOM 1053 O ASN A 69 2.741 -30.420 -2.906 1.00 0.00 O ATOM 1054 CB ASN A 69 4.733 -28.497 -1.500 1.00 0.00 C ATOM 1055 CG ASN A 69 6.134 -28.166 -1.023 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.428 -27.022 -0.675 1.00 0.00 O ATOM 1057 ND2 ASN A 69 7.005 -29.168 -1.005 1.00 0.00 N ATOM 0 H ASN A 69 5.439 -27.161 -3.461 1.00 0.00 H new ATOM 0 HA ASN A 69 5.319 -29.966 -2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 69 4.116 -27.599 -1.459 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.284 -29.224 -0.823 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.963 -29.006 -0.694 1.00 0.00 H new ATOM 0 HD22 ASN A 69 6.716 -30.100 -1.303 1.00 0.00 H new ATOM 1064 N CYS A 70 2.694 -28.554 -4.162 1.00 0.00 N ATOM 1065 CA CYS A 70 1.330 -28.770 -4.629 1.00 0.00 C ATOM 1066 C CYS A 70 1.299 -29.785 -5.767 1.00 0.00 C ATOM 1067 O CYS A 70 2.307 -30.017 -6.434 1.00 0.00 O ATOM 1068 CB CYS A 70 0.712 -27.449 -5.092 1.00 0.00 C ATOM 1069 SG CYS A 70 -1.025 -27.587 -5.624 1.00 0.00 S ATOM 0 H CYS A 70 3.135 -27.709 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 70 0.746 -29.165 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.775 -26.726 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.303 -27.053 -5.918 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.683 -26.536 -5.234 1.00 0.00 H new ATOM 1074 N ALA A 71 0.134 -30.388 -5.983 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.029 -31.377 -7.042 1.00 0.00 C ATOM 1076 C ALA A 71 -1.282 -31.098 -7.865 1.00 0.00 C ATOM 1077 O ALA A 71 -1.268 -31.201 -9.090 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.084 -32.778 -6.451 1.00 0.00 C ATOM 0 H ALA A 71 -0.710 -30.209 -5.439 1.00 0.00 H new ATOM 0 HA ALA A 71 0.833 -31.308 -7.706 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.206 -33.507 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.841 -32.982 -5.913 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.927 -32.850 -5.764 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.367 -30.745 -7.181 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.614 -30.457 -7.866 1.00 0.00 C ATOM 1086 C GLY A 72 -4.773 -30.272 -6.906 1.00 0.00 C ATOM 1087 O GLY A 72 -4.592 -30.179 -5.692 1.00 0.00 O ATOM 0 H GLY A 72 -2.404 -30.653 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.496 -29.555 -8.466 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.843 -31.270 -8.555 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.996 -30.215 -7.454 1.00 0.00 N ATOM 1092 CA PRO A 73 -7.213 -30.037 -6.656 1.00 0.00 C ATOM 1093 C PRO A 73 -7.540 -31.268 -5.816 1.00 0.00 C ATOM 1094 O PRO A 73 -8.597 -31.341 -5.190 1.00 0.00 O ATOM 1095 CB PRO A 73 -8.298 -29.806 -7.710 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.781 -30.472 -8.939 1.00 0.00 C ATOM 1097 CD PRO A 73 -6.285 -30.319 -8.894 1.00 0.00 C ATOM 0 HA PRO A 73 -7.115 -29.221 -5.940 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -9.250 -30.235 -7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.467 -28.742 -7.878 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -8.065 -31.524 -8.962 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -8.194 -30.011 -9.836 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.780 -31.173 -9.345 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.955 -29.432 -9.435 1.00 0.00 H new