USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 20 THR OG1 : rot -177:sc= -6.28! USER MOD Set 1.2: A 23 GLN : amide:sc= -19.8! C(o=-26!,f=-22!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -51:sc= -0.784 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.498 USER MOD Single : A 33 GLN : amide:sc= -3.52! C(o=-3.5!,f=-3.9!) USER MOD Single : A 34 GLN : amide:sc= -18.8! C(o=-19!,f=-11!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 96:sc= -1.48! USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 43:sc= -7.15! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -170:sc= -4.19! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.25) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.0559 X(o=-0.056,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 63 HIS : no HD1:sc= -7.62! C(o=-7.6!,f=-6.5!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -27:sc= -3.4! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 6.156 -2.199 -3.861 1.00 0.00 N ATOM 306 CA PHE A 19 5.200 -3.209 -3.322 1.00 0.00 C ATOM 307 C PHE A 19 4.792 -4.169 -4.443 1.00 0.00 C ATOM 308 O PHE A 19 4.555 -3.762 -5.562 1.00 0.00 O ATOM 309 CB PHE A 19 3.942 -2.509 -2.792 1.00 0.00 C ATOM 310 CG PHE A 19 4.271 -1.679 -1.572 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.893 -2.267 -0.463 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.942 -0.317 -1.549 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.188 -1.492 0.666 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.237 0.456 -0.420 1.00 0.00 C ATOM 315 CZ PHE A 19 4.861 -0.132 0.687 1.00 0.00 C ATOM 0 HA PHE A 19 5.682 -3.757 -2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.519 -1.872 -3.569 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.185 -3.251 -2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.145 -3.317 -0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.461 0.136 -2.403 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.668 -1.945 1.521 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.983 1.506 -0.403 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.090 0.465 1.558 1.00 0.00 H new ATOM 325 N THR A 20 4.692 -5.438 -4.152 1.00 0.00 N ATOM 326 CA THR A 20 4.278 -6.404 -5.207 1.00 0.00 C ATOM 327 C THR A 20 2.931 -5.929 -5.793 1.00 0.00 C ATOM 328 O THR A 20 1.985 -5.768 -5.048 1.00 0.00 O ATOM 329 CB THR A 20 4.086 -7.784 -4.572 1.00 0.00 C ATOM 330 OG1 THR A 20 3.053 -7.715 -3.601 1.00 0.00 O ATOM 331 CG2 THR A 20 5.389 -8.227 -3.906 1.00 0.00 C ATOM 0 H THR A 20 4.878 -5.845 -3.235 1.00 0.00 H new ATOM 0 HA THR A 20 5.035 -6.462 -5.989 1.00 0.00 H new ATOM 0 HB THR A 20 3.813 -8.505 -5.342 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.960 -8.585 -3.160 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.251 -9.209 -3.454 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.180 -8.279 -4.654 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.666 -7.509 -3.134 1.00 0.00 H new ATOM 339 N LYS A 21 2.796 -5.697 -7.094 1.00 0.00 N ATOM 340 CA LYS A 21 1.468 -5.251 -7.598 1.00 0.00 C ATOM 341 C LYS A 21 0.411 -6.057 -6.858 1.00 0.00 C ATOM 342 O LYS A 21 -0.726 -5.656 -6.733 1.00 0.00 O ATOM 343 CB LYS A 21 1.365 -5.510 -9.103 1.00 0.00 C ATOM 344 CG LYS A 21 -0.091 -5.367 -9.549 1.00 0.00 C ATOM 345 CD LYS A 21 -0.143 -4.691 -10.921 1.00 0.00 C ATOM 346 CE LYS A 21 -1.498 -4.966 -11.575 1.00 0.00 C ATOM 347 NZ LYS A 21 -1.658 -4.097 -12.775 1.00 0.00 N ATOM 0 H LYS A 21 3.530 -5.797 -7.795 1.00 0.00 H new ATOM 0 HA LYS A 21 1.329 -4.183 -7.429 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.994 -4.805 -9.647 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.731 -6.510 -9.336 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.565 -6.347 -9.597 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.649 -4.778 -8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.010 -3.617 -10.815 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.661 -5.067 -11.554 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.569 -6.015 -11.861 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.302 -4.774 -10.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.580 -4.285 -13.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.608 -3.098 -12.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.898 -4.301 -13.455 1.00 0.00 H new ATOM 361 N ALA A 22 0.812 -7.186 -6.337 1.00 0.00 N ATOM 362 CA ALA A 22 -0.117 -8.046 -5.559 1.00 0.00 C ATOM 363 C ALA A 22 -0.525 -7.286 -4.295 1.00 0.00 C ATOM 364 O ALA A 22 -1.640 -6.828 -4.161 1.00 0.00 O ATOM 365 CB ALA A 22 0.622 -9.327 -5.176 1.00 0.00 C ATOM 0 H ALA A 22 1.761 -7.552 -6.421 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.004 -8.295 -6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.043 -9.973 -4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.943 -9.846 -6.079 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.494 -9.077 -4.572 1.00 0.00 H new ATOM 371 N GLN A 23 0.385 -7.113 -3.379 1.00 0.00 N ATOM 372 CA GLN A 23 0.053 -6.337 -2.155 1.00 0.00 C ATOM 373 C GLN A 23 -0.795 -5.157 -2.583 1.00 0.00 C ATOM 374 O GLN A 23 -2.009 -5.204 -2.597 1.00 0.00 O ATOM 375 CB GLN A 23 1.347 -5.803 -1.543 1.00 0.00 C ATOM 376 CG GLN A 23 2.257 -6.971 -1.161 1.00 0.00 C ATOM 377 CD GLN A 23 3.708 -6.627 -1.500 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.541 -7.502 -1.616 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.049 -5.378 -1.663 1.00 0.00 N ATOM 0 H GLN A 23 1.338 -7.473 -3.425 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.471 -6.960 -1.431 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.855 -5.151 -2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.123 -5.201 -0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.163 -7.184 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.952 -7.871 -1.695 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.350 -4.642 -1.566 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.015 -5.138 -1.888 1.00 0.00 H new ATOM 388 N THR A 24 -0.140 -4.104 -2.956 1.00 0.00 N ATOM 389 CA THR A 24 -0.838 -2.891 -3.417 1.00 0.00 C ATOM 390 C THR A 24 -2.157 -3.259 -4.108 1.00 0.00 C ATOM 391 O THR A 24 -3.120 -2.524 -4.021 1.00 0.00 O ATOM 392 CB THR A 24 0.080 -2.176 -4.392 1.00 0.00 C ATOM 393 OG1 THR A 24 1.236 -1.721 -3.701 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.647 -0.988 -5.005 1.00 0.00 C ATOM 0 H THR A 24 0.878 -4.035 -2.960 1.00 0.00 H new ATOM 0 HA THR A 24 -1.075 -2.248 -2.570 1.00 0.00 H new ATOM 0 HB THR A 24 0.374 -2.864 -5.185 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.964 -1.218 -2.905 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.015 -0.477 -5.704 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.534 -1.338 -5.534 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.944 -0.297 -4.216 1.00 0.00 H new ATOM 402 N TYR A 25 -2.238 -4.388 -4.775 1.00 0.00 N ATOM 403 CA TYR A 25 -3.527 -4.738 -5.412 1.00 0.00 C ATOM 404 C TYR A 25 -4.478 -5.116 -4.281 1.00 0.00 C ATOM 405 O TYR A 25 -5.452 -4.438 -4.016 1.00 0.00 O ATOM 406 CB TYR A 25 -3.356 -5.916 -6.380 1.00 0.00 C ATOM 407 CG TYR A 25 -4.554 -6.705 -6.398 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.538 -6.409 -7.300 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.654 -7.746 -5.526 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.666 -7.175 -7.334 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.776 -8.529 -5.543 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.806 -8.255 -6.453 1.00 0.00 C ATOM 413 OH TYR A 25 -7.943 -9.036 -6.478 1.00 0.00 O ATOM 0 H TYR A 25 -1.481 -5.061 -4.899 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.913 -3.901 -5.993 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.137 -5.547 -7.382 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.509 -6.530 -6.074 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.423 -5.577 -7.979 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.856 -7.952 -4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.451 -6.949 -8.040 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.868 -9.357 -4.856 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.871 -9.740 -5.800 1.00 0.00 H new ATOM 423 N GLU A 26 -4.170 -6.172 -3.577 1.00 0.00 N ATOM 424 CA GLU A 26 -5.021 -6.560 -2.427 1.00 0.00 C ATOM 425 C GLU A 26 -5.148 -5.321 -1.563 1.00 0.00 C ATOM 426 O GLU A 26 -6.224 -4.851 -1.253 1.00 0.00 O ATOM 427 CB GLU A 26 -4.323 -7.649 -1.613 1.00 0.00 C ATOM 428 CG GLU A 26 -4.865 -9.025 -2.000 1.00 0.00 C ATOM 429 CD GLU A 26 -6.370 -9.077 -1.734 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.761 -8.837 -0.603 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.107 -9.359 -2.664 1.00 0.00 O ATOM 0 H GLU A 26 -3.368 -6.778 -3.751 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.989 -6.935 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.248 -7.611 -1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.479 -7.474 -0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.665 -9.223 -3.053 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.357 -9.801 -1.427 1.00 0.00 H new ATOM 438 N LEU A 27 -4.020 -4.779 -1.208 1.00 0.00 N ATOM 439 CA LEU A 27 -3.986 -3.547 -0.398 1.00 0.00 C ATOM 440 C LEU A 27 -5.070 -2.598 -0.912 1.00 0.00 C ATOM 441 O LEU A 27 -5.786 -1.978 -0.152 1.00 0.00 O ATOM 442 CB LEU A 27 -2.608 -2.916 -0.586 1.00 0.00 C ATOM 443 CG LEU A 27 -1.975 -2.617 0.764 1.00 0.00 C ATOM 444 CD1 LEU A 27 -0.653 -1.880 0.549 1.00 0.00 C ATOM 445 CD2 LEU A 27 -2.928 -1.751 1.579 1.00 0.00 C ATOM 0 H LEU A 27 -3.103 -5.151 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.164 -3.754 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.967 -3.590 -1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.698 -1.997 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.783 -3.546 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.196 -1.664 1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.020 -2.504 -0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.839 -0.946 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.481 -1.532 2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.117 -0.818 1.048 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.868 -2.282 1.724 1.00 0.00 H new ATOM 457 N GLU A 28 -5.200 -2.500 -2.209 1.00 0.00 N ATOM 458 CA GLU A 28 -6.241 -1.615 -2.799 1.00 0.00 C ATOM 459 C GLU A 28 -7.605 -2.281 -2.624 1.00 0.00 C ATOM 460 O GLU A 28 -8.604 -1.627 -2.405 1.00 0.00 O ATOM 461 CB GLU A 28 -5.959 -1.428 -4.296 1.00 0.00 C ATOM 462 CG GLU A 28 -5.371 -0.037 -4.561 1.00 0.00 C ATOM 463 CD GLU A 28 -6.482 0.908 -5.025 1.00 0.00 C ATOM 464 OE1 GLU A 28 -7.400 1.136 -4.254 1.00 0.00 O ATOM 465 OE2 GLU A 28 -6.397 1.383 -6.145 1.00 0.00 O ATOM 0 H GLU A 28 -4.625 -2.999 -2.887 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.231 -0.644 -2.303 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.265 -2.195 -4.640 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.880 -1.554 -4.864 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.904 0.351 -3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.591 -0.099 -5.320 1.00 0.00 H new ATOM 472 N ARG A 29 -7.650 -3.582 -2.716 1.00 0.00 N ATOM 473 CA ARG A 29 -8.944 -4.295 -2.551 1.00 0.00 C ATOM 474 C ARG A 29 -9.482 -4.034 -1.142 1.00 0.00 C ATOM 475 O ARG A 29 -10.675 -4.021 -0.915 1.00 0.00 O ATOM 476 CB ARG A 29 -8.731 -5.796 -2.763 1.00 0.00 C ATOM 477 CG ARG A 29 -8.440 -6.063 -4.242 1.00 0.00 C ATOM 478 CD ARG A 29 -9.401 -7.129 -4.772 1.00 0.00 C ATOM 479 NE ARG A 29 -10.797 -6.778 -4.384 1.00 0.00 N ATOM 480 CZ ARG A 29 -11.805 -7.363 -4.972 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.590 -8.249 -5.906 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.026 -7.061 -4.627 1.00 0.00 N ATOM 0 H ARG A 29 -6.845 -4.181 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.664 -3.934 -3.285 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.902 -6.147 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.617 -6.348 -2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.550 -5.143 -4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.409 -6.395 -4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.321 -7.199 -5.857 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.135 -8.106 -4.369 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.965 -6.081 -3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.635 -8.484 -6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.377 -8.707 -6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.193 -6.368 -3.898 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.814 -7.518 -5.086 1.00 0.00 H new ATOM 496 N ARG A 30 -8.608 -3.813 -0.196 1.00 0.00 N ATOM 497 CA ARG A 30 -9.069 -3.536 1.196 1.00 0.00 C ATOM 498 C ARG A 30 -9.620 -2.107 1.248 1.00 0.00 C ATOM 499 O ARG A 30 -10.726 -1.872 1.692 1.00 0.00 O ATOM 500 CB ARG A 30 -7.882 -3.667 2.166 1.00 0.00 C ATOM 501 CG ARG A 30 -8.296 -4.350 3.490 1.00 0.00 C ATOM 502 CD ARG A 30 -9.758 -4.046 3.842 1.00 0.00 C ATOM 503 NE ARG A 30 -10.630 -5.143 3.332 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.853 -5.268 3.769 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.311 -4.444 4.671 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.617 -6.219 3.308 1.00 0.00 N ATOM 0 H ARG A 30 -7.596 -3.812 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.843 -4.247 1.484 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.087 -4.244 1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.475 -2.678 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.157 -5.428 3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.647 -4.008 4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.871 -3.949 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.059 -3.094 3.404 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.269 -5.798 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.713 -3.702 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.267 -4.542 5.013 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.259 -6.866 2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.573 -6.316 3.650 1.00 0.00 H new ATOM 520 N PHE A 31 -8.853 -1.153 0.791 1.00 0.00 N ATOM 521 CA PHE A 31 -9.325 0.262 0.803 1.00 0.00 C ATOM 522 C PHE A 31 -10.745 0.330 0.239 1.00 0.00 C ATOM 523 O PHE A 31 -11.552 1.135 0.658 1.00 0.00 O ATOM 524 CB PHE A 31 -8.387 1.113 -0.061 1.00 0.00 C ATOM 525 CG PHE A 31 -8.717 2.578 0.114 1.00 0.00 C ATOM 526 CD1 PHE A 31 -9.911 3.096 -0.404 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.826 3.418 0.792 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.214 4.452 -0.241 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.130 4.775 0.955 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.323 5.292 0.438 1.00 0.00 C ATOM 0 H PHE A 31 -7.918 -1.293 0.409 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.325 0.641 1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.350 0.928 0.221 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -8.487 0.831 -1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -10.598 2.449 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.904 3.020 1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.135 4.851 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.444 5.423 1.480 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.557 6.339 0.563 1.00 0.00 H new ATOM 540 N ARG A 32 -11.056 -0.504 -0.714 1.00 0.00 N ATOM 541 CA ARG A 32 -12.421 -0.481 -1.309 1.00 0.00 C ATOM 542 C ARG A 32 -13.470 -0.669 -0.210 1.00 0.00 C ATOM 543 O ARG A 32 -14.441 0.057 -0.139 1.00 0.00 O ATOM 544 CB ARG A 32 -12.547 -1.609 -2.336 1.00 0.00 C ATOM 545 CG ARG A 32 -11.651 -1.300 -3.538 1.00 0.00 C ATOM 546 CD ARG A 32 -12.217 -1.971 -4.792 1.00 0.00 C ATOM 547 NE ARG A 32 -11.128 -2.687 -5.528 1.00 0.00 N ATOM 548 CZ ARG A 32 -9.945 -2.145 -5.679 1.00 0.00 C ATOM 549 NH1 ARG A 32 -9.703 -0.943 -5.234 1.00 0.00 N ATOM 550 NH2 ARG A 32 -9.006 -2.807 -6.298 1.00 0.00 N ATOM 0 H ARG A 32 -10.423 -1.201 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.584 0.479 -1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.258 -2.559 -1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.584 -1.710 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.587 -0.222 -3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.638 -1.656 -3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.002 -2.674 -4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.673 -1.223 -5.440 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.310 -3.612 -5.918 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.438 -0.416 -4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.778 -0.530 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.195 -3.741 -6.661 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.083 -2.390 -6.419 1.00 0.00 H new ATOM 564 N GLN A 33 -13.291 -1.639 0.643 1.00 0.00 N ATOM 565 CA GLN A 33 -14.287 -1.865 1.728 1.00 0.00 C ATOM 566 C GLN A 33 -13.944 -0.992 2.938 1.00 0.00 C ATOM 567 O GLN A 33 -14.670 -0.955 3.912 1.00 0.00 O ATOM 568 CB GLN A 33 -14.270 -3.337 2.143 1.00 0.00 C ATOM 569 CG GLN A 33 -13.709 -4.186 1.001 1.00 0.00 C ATOM 570 CD GLN A 33 -14.265 -5.609 1.100 1.00 0.00 C ATOM 571 OE1 GLN A 33 -15.395 -5.805 1.500 1.00 0.00 O ATOM 572 NE2 GLN A 33 -13.513 -6.615 0.751 1.00 0.00 N ATOM 0 H GLN A 33 -12.500 -2.284 0.636 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.279 -1.601 1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.662 -3.466 3.038 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.279 -3.666 2.393 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.977 -3.746 0.041 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.620 -4.206 1.049 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.564 -6.450 0.415 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.873 -7.567 0.814 1.00 0.00 H new ATOM 581 N GLN A 34 -12.844 -0.293 2.889 1.00 0.00 N ATOM 582 CA GLN A 34 -12.458 0.573 4.039 1.00 0.00 C ATOM 583 C GLN A 34 -12.059 1.955 3.526 1.00 0.00 C ATOM 584 O GLN A 34 -11.097 2.104 2.799 1.00 0.00 O ATOM 585 CB GLN A 34 -11.263 -0.047 4.772 1.00 0.00 C ATOM 586 CG GLN A 34 -11.718 -0.688 6.084 1.00 0.00 C ATOM 587 CD GLN A 34 -13.037 -1.433 5.875 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.987 -1.223 6.603 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.135 -2.301 4.909 1.00 0.00 N ATOM 0 H GLN A 34 -12.195 -0.284 2.102 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.304 0.660 4.720 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.789 -0.797 4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.515 0.719 4.974 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.955 -1.378 6.445 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.842 0.079 6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.337 -2.477 4.298 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.010 -2.805 4.763 1.00 0.00 H new ATOM 598 N ARG A 35 -12.777 2.971 3.912 1.00 0.00 N ATOM 599 CA ARG A 35 -12.425 4.339 3.464 1.00 0.00 C ATOM 600 C ARG A 35 -11.146 4.754 4.197 1.00 0.00 C ATOM 601 O ARG A 35 -10.387 5.581 3.734 1.00 0.00 O ATOM 602 CB ARG A 35 -13.596 5.282 3.789 1.00 0.00 C ATOM 603 CG ARG A 35 -13.198 6.308 4.851 1.00 0.00 C ATOM 604 CD ARG A 35 -14.321 7.332 5.018 1.00 0.00 C ATOM 605 NE ARG A 35 -13.774 8.572 5.636 1.00 0.00 N ATOM 606 CZ ARG A 35 -14.471 9.676 5.613 1.00 0.00 C ATOM 607 NH1 ARG A 35 -15.650 9.691 5.055 1.00 0.00 N ATOM 608 NH2 ARG A 35 -13.991 10.765 6.149 1.00 0.00 N ATOM 0 H ARG A 35 -13.594 2.910 4.520 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.248 4.381 2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.915 5.797 2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.448 4.701 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.003 5.808 5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.275 6.809 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.766 7.561 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.113 6.920 5.643 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.855 8.559 6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.027 8.841 4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.195 10.553 5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.070 10.755 6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.537 11.626 6.130 1.00 0.00 H new ATOM 622 N TYR A 36 -10.903 4.160 5.333 1.00 0.00 N ATOM 623 CA TYR A 36 -9.673 4.479 6.109 1.00 0.00 C ATOM 624 C TYR A 36 -9.286 3.260 6.948 1.00 0.00 C ATOM 625 O TYR A 36 -9.148 3.351 8.151 1.00 0.00 O ATOM 626 CB TYR A 36 -9.917 5.680 7.030 1.00 0.00 C ATOM 627 CG TYR A 36 -11.347 5.698 7.529 1.00 0.00 C ATOM 628 CD1 TYR A 36 -12.091 4.511 7.631 1.00 0.00 C ATOM 629 CD2 TYR A 36 -11.927 6.917 7.899 1.00 0.00 C ATOM 630 CE1 TYR A 36 -13.410 4.551 8.102 1.00 0.00 C ATOM 631 CE2 TYR A 36 -13.245 6.955 8.370 1.00 0.00 C ATOM 632 CZ TYR A 36 -13.985 5.771 8.471 1.00 0.00 C ATOM 633 OH TYR A 36 -15.284 5.810 8.936 1.00 0.00 O ATOM 0 H TYR A 36 -11.510 3.461 5.760 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.868 4.729 5.418 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.233 5.638 7.877 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.704 6.604 6.493 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -11.647 3.569 7.347 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -11.356 7.831 7.821 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -13.983 3.639 8.180 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -13.690 7.897 8.655 1.00 0.00 H new ATOM 0 HH TYR A 36 -15.528 6.735 9.149 1.00 0.00 H new ATOM 643 N LEU A 37 -9.113 2.128 6.305 1.00 0.00 N ATOM 644 CA LEU A 37 -8.733 0.862 7.030 1.00 0.00 C ATOM 645 C LEU A 37 -8.819 1.063 8.550 1.00 0.00 C ATOM 646 O LEU A 37 -9.891 0.999 9.109 1.00 0.00 O ATOM 647 CB LEU A 37 -7.321 0.442 6.583 1.00 0.00 C ATOM 648 CG LEU A 37 -7.298 -1.055 6.236 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.332 -1.348 5.148 1.00 0.00 C ATOM 650 CD2 LEU A 37 -5.920 -1.436 5.695 1.00 0.00 C ATOM 0 H LEU A 37 -9.219 2.022 5.296 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.431 0.063 6.780 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.016 1.028 5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.603 0.650 7.377 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.524 -1.627 7.136 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.313 -2.410 4.904 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.325 -1.076 5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.096 -0.767 4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.906 -2.498 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.707 -0.854 4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.162 -1.228 6.451 1.00 0.00 H new ATOM 662 N SER A 38 -7.713 1.299 9.203 1.00 0.00 N ATOM 663 CA SER A 38 -7.697 1.506 10.691 1.00 0.00 C ATOM 664 C SER A 38 -7.082 0.281 11.369 1.00 0.00 C ATOM 665 O SER A 38 -7.376 -0.845 11.022 1.00 0.00 O ATOM 666 CB SER A 38 -9.101 1.739 11.247 1.00 0.00 C ATOM 667 OG SER A 38 -9.777 2.700 10.444 1.00 0.00 O ATOM 0 H SER A 38 -6.795 1.359 8.762 1.00 0.00 H new ATOM 0 HA SER A 38 -7.101 2.395 10.898 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.659 0.803 11.259 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.042 2.088 12.278 1.00 0.00 H new ATOM 0 HG SER A 38 -10.331 2.240 9.779 1.00 0.00 H new ATOM 673 N ALA A 39 -6.221 0.502 12.328 1.00 0.00 N ATOM 674 CA ALA A 39 -5.561 -0.634 13.040 1.00 0.00 C ATOM 675 C ALA A 39 -6.474 -1.865 13.032 1.00 0.00 C ATOM 676 O ALA A 39 -6.202 -2.830 12.346 1.00 0.00 O ATOM 677 CB ALA A 39 -5.254 -0.225 14.483 1.00 0.00 C ATOM 0 H ALA A 39 -5.944 1.429 12.652 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.631 -0.883 12.528 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.773 -1.054 15.002 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.589 0.638 14.483 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.182 0.032 14.993 1.00 0.00 H new ATOM 683 N PRO A 40 -7.532 -1.791 13.794 1.00 0.00 N ATOM 684 CA PRO A 40 -8.455 -2.937 13.831 1.00 0.00 C ATOM 685 C PRO A 40 -8.738 -3.472 12.429 1.00 0.00 C ATOM 686 O PRO A 40 -8.771 -4.664 12.199 1.00 0.00 O ATOM 687 CB PRO A 40 -9.722 -2.466 14.485 1.00 0.00 C ATOM 688 CG PRO A 40 -9.508 -1.008 14.768 1.00 0.00 C ATOM 689 CD PRO A 40 -8.038 -0.671 14.578 1.00 0.00 C ATOM 0 HA PRO A 40 -8.010 -3.758 14.393 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.581 -2.617 13.831 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.919 -3.019 15.403 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.121 -0.402 14.101 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.818 -0.774 15.786 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.908 0.277 14.055 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.520 -0.582 15.533 1.00 0.00 H new ATOM 697 N GLU A 41 -8.937 -2.589 11.489 1.00 0.00 N ATOM 698 CA GLU A 41 -9.215 -3.015 10.097 1.00 0.00 C ATOM 699 C GLU A 41 -7.902 -3.368 9.427 1.00 0.00 C ATOM 700 O GLU A 41 -7.731 -4.440 8.883 1.00 0.00 O ATOM 701 CB GLU A 41 -9.856 -1.849 9.362 1.00 0.00 C ATOM 702 CG GLU A 41 -11.307 -2.174 9.062 1.00 0.00 C ATOM 703 CD GLU A 41 -12.108 -2.214 10.363 1.00 0.00 C ATOM 704 OE1 GLU A 41 -12.153 -1.199 11.038 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.664 -3.257 10.662 1.00 0.00 O ATOM 0 H GLU A 41 -8.918 -1.579 11.633 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.880 -3.879 10.083 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.793 -0.945 9.968 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.318 -1.650 8.435 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.725 -1.425 8.389 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.376 -3.135 8.552 1.00 0.00 H new ATOM 712 N ARG A 42 -6.960 -2.474 9.493 1.00 0.00 N ATOM 713 CA ARG A 42 -5.638 -2.755 8.895 1.00 0.00 C ATOM 714 C ARG A 42 -5.315 -4.219 9.179 1.00 0.00 C ATOM 715 O ARG A 42 -5.011 -4.992 8.293 1.00 0.00 O ATOM 716 CB ARG A 42 -4.595 -1.891 9.569 1.00 0.00 C ATOM 717 CG ARG A 42 -4.593 -0.442 9.064 1.00 0.00 C ATOM 718 CD ARG A 42 -3.679 0.396 9.955 1.00 0.00 C ATOM 719 NE ARG A 42 -4.354 1.682 10.325 1.00 0.00 N ATOM 720 CZ ARG A 42 -5.009 2.381 9.434 1.00 0.00 C ATOM 721 NH1 ARG A 42 -5.063 1.983 8.195 1.00 0.00 N ATOM 722 NH2 ARG A 42 -5.586 3.500 9.778 1.00 0.00 N ATOM 0 H ARG A 42 -7.052 -1.560 9.937 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.645 -2.550 7.824 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.770 -1.894 10.645 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.610 -2.328 9.405 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.248 -0.404 8.031 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.605 -0.038 9.077 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.426 -0.163 10.856 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.744 0.604 9.435 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.302 2.018 11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.593 1.122 7.915 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.575 2.532 7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.526 3.829 10.741 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.097 4.045 9.083 1.00 0.00 H new ATOM 736 N GLU A 43 -5.407 -4.601 10.424 1.00 0.00 N ATOM 737 CA GLU A 43 -5.140 -6.012 10.807 1.00 0.00 C ATOM 738 C GLU A 43 -5.765 -6.935 9.755 1.00 0.00 C ATOM 739 O GLU A 43 -5.251 -7.993 9.452 1.00 0.00 O ATOM 740 CB GLU A 43 -5.787 -6.270 12.160 1.00 0.00 C ATOM 741 CG GLU A 43 -4.720 -6.182 13.247 1.00 0.00 C ATOM 742 CD GLU A 43 -3.718 -7.326 13.077 1.00 0.00 C ATOM 743 OE1 GLU A 43 -3.808 -8.022 12.079 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.879 -7.486 13.947 1.00 0.00 O ATOM 0 H GLU A 43 -5.659 -3.987 11.199 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.068 -6.200 10.865 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.575 -5.540 12.346 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.256 -7.254 12.171 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.205 -5.223 13.189 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.184 -6.235 14.232 1.00 0.00 H new ATOM 751 N HIS A 44 -6.873 -6.534 9.185 1.00 0.00 N ATOM 752 CA HIS A 44 -7.516 -7.379 8.141 1.00 0.00 C ATOM 753 C HIS A 44 -6.552 -7.475 6.963 1.00 0.00 C ATOM 754 O HIS A 44 -6.140 -8.545 6.566 1.00 0.00 O ATOM 755 CB HIS A 44 -8.827 -6.733 7.686 1.00 0.00 C ATOM 756 CG HIS A 44 -9.803 -7.806 7.292 1.00 0.00 C ATOM 757 ND1 HIS A 44 -11.137 -7.768 7.669 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.655 -8.954 6.554 1.00 0.00 C ATOM 759 CE1 HIS A 44 -11.734 -8.861 7.160 1.00 0.00 C ATOM 760 NE2 HIS A 44 -10.876 -9.619 6.472 1.00 0.00 N ATOM 0 H HIS A 44 -7.356 -5.661 9.398 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.738 -8.371 8.535 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.243 -6.125 8.489 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.643 -6.066 6.844 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.732 -9.290 6.105 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -12.780 -9.097 7.292 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.073 -10.496 5.990 1.00 0.00 H new ATOM 768 N LEU A 45 -6.160 -6.353 6.427 1.00 0.00 N ATOM 769 CA LEU A 45 -5.186 -6.368 5.305 1.00 0.00 C ATOM 770 C LEU A 45 -4.017 -7.230 5.733 1.00 0.00 C ATOM 771 O LEU A 45 -3.672 -8.220 5.120 1.00 0.00 O ATOM 772 CB LEU A 45 -4.679 -4.930 5.065 1.00 0.00 C ATOM 773 CG LEU A 45 -3.523 -4.900 4.123 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.268 -5.447 4.827 1.00 0.00 C ATOM 775 CD2 LEU A 45 -3.988 -5.679 2.886 1.00 0.00 C ATOM 0 H LEU A 45 -6.473 -5.427 6.719 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.645 -6.752 4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.490 -4.321 4.665 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.385 -4.485 6.016 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.226 -3.901 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.425 -5.424 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.041 -4.831 5.697 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.448 -6.474 5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.187 -5.699 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.243 -6.699 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.865 -5.193 2.458 1.00 0.00 H new ATOM 787 N THR A 46 -3.388 -6.806 6.781 1.00 0.00 N ATOM 788 CA THR A 46 -2.199 -7.495 7.316 1.00 0.00 C ATOM 789 C THR A 46 -2.383 -9.011 7.251 1.00 0.00 C ATOM 790 O THR A 46 -1.430 -9.761 7.247 1.00 0.00 O ATOM 791 CB THR A 46 -2.048 -6.996 8.740 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.316 -7.025 9.339 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.523 -5.563 8.695 1.00 0.00 C ATOM 0 H THR A 46 -3.662 -5.977 7.308 1.00 0.00 H new ATOM 0 HA THR A 46 -1.301 -7.283 6.736 1.00 0.00 H new ATOM 0 HB THR A 46 -1.354 -7.615 9.309 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.769 -7.862 9.105 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.408 -5.186 9.711 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.558 -5.545 8.189 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.229 -4.934 8.152 1.00 0.00 H new ATOM 801 N SER A 47 -3.595 -9.475 7.178 1.00 0.00 N ATOM 802 CA SER A 47 -3.808 -10.944 7.083 1.00 0.00 C ATOM 803 C SER A 47 -3.758 -11.368 5.610 1.00 0.00 C ATOM 804 O SER A 47 -3.488 -12.510 5.295 1.00 0.00 O ATOM 805 CB SER A 47 -5.166 -11.314 7.681 1.00 0.00 C ATOM 806 OG SER A 47 -5.596 -12.554 7.134 1.00 0.00 O ATOM 0 H SER A 47 -4.442 -8.907 7.180 1.00 0.00 H new ATOM 0 HA SER A 47 -3.025 -11.460 7.639 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.091 -11.388 8.766 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.897 -10.535 7.464 1.00 0.00 H new ATOM 0 HG SER A 47 -6.466 -12.796 7.516 1.00 0.00 H new ATOM 812 N LEU A 48 -4.025 -10.460 4.703 1.00 0.00 N ATOM 813 CA LEU A 48 -3.996 -10.834 3.253 1.00 0.00 C ATOM 814 C LEU A 48 -2.592 -10.690 2.681 1.00 0.00 C ATOM 815 O LEU A 48 -1.956 -11.651 2.298 1.00 0.00 O ATOM 816 CB LEU A 48 -4.907 -9.949 2.398 1.00 0.00 C ATOM 817 CG LEU A 48 -6.156 -9.569 3.134 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.196 -9.083 2.124 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.699 -10.761 3.922 1.00 0.00 C ATOM 0 H LEU A 48 -4.259 -9.487 4.900 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.341 -11.867 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.369 -9.048 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.170 -10.476 1.481 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.931 -8.772 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.110 -8.804 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.806 -8.218 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.415 -9.881 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.606 -10.466 4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.928 -11.577 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.951 -11.092 4.643 1.00 0.00 H new ATOM 831 N ILE A 49 -2.136 -9.470 2.560 1.00 0.00 N ATOM 832 CA ILE A 49 -0.810 -9.225 1.942 1.00 0.00 C ATOM 833 C ILE A 49 0.245 -8.870 3.004 1.00 0.00 C ATOM 834 O ILE A 49 1.346 -8.455 2.700 1.00 0.00 O ATOM 835 CB ILE A 49 -0.967 -8.157 0.847 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.478 -6.785 1.249 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.433 -7.962 0.536 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.176 -6.378 2.531 1.00 0.00 C ATOM 0 H ILE A 49 -2.632 -8.633 2.866 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.439 -10.134 1.470 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.377 -8.528 0.009 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.602 -6.796 1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.686 -6.063 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.543 -7.205 -0.240 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.859 -8.903 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.956 -7.638 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.833 -5.389 2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.253 -6.354 2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.945 -7.098 3.316 1.00 0.00 H new ATOM 850 N ARG A 50 -0.072 -9.136 4.243 1.00 0.00 N ATOM 851 CA ARG A 50 0.896 -8.947 5.370 1.00 0.00 C ATOM 852 C ARG A 50 1.400 -7.519 5.571 1.00 0.00 C ATOM 853 O ARG A 50 1.873 -7.204 6.644 1.00 0.00 O ATOM 854 CB ARG A 50 2.085 -9.869 5.136 1.00 0.00 C ATOM 855 CG ARG A 50 1.596 -11.166 4.488 1.00 0.00 C ATOM 856 CD ARG A 50 2.307 -12.355 5.137 1.00 0.00 C ATOM 857 NE ARG A 50 1.646 -13.621 4.713 1.00 0.00 N ATOM 858 CZ ARG A 50 2.242 -14.766 4.910 1.00 0.00 C ATOM 859 NH1 ARG A 50 3.419 -14.800 5.474 1.00 0.00 N ATOM 860 NH2 ARG A 50 1.661 -15.873 4.542 1.00 0.00 N ATOM 0 H ARG A 50 -0.986 -9.486 4.531 1.00 0.00 H new ATOM 0 HA ARG A 50 0.349 -9.186 6.282 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.818 -9.381 4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.584 -10.086 6.081 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.517 -11.262 4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.796 -11.149 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.358 -12.366 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.277 -12.262 6.223 1.00 0.00 H new ATOM 0 HE ARG A 50 0.728 -13.593 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 50 3.872 -13.932 5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.885 -15.694 5.628 1.00 0.00 H new ATOM 0 HH21 ARG A 50 0.742 -15.844 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.125 -16.768 4.695 1.00 0.00 H new ATOM 874 N LEU A 51 1.342 -6.659 4.603 1.00 0.00 N ATOM 875 CA LEU A 51 1.863 -5.281 4.851 1.00 0.00 C ATOM 876 C LEU A 51 1.529 -4.888 6.292 1.00 0.00 C ATOM 877 O LEU A 51 0.438 -4.458 6.598 1.00 0.00 O ATOM 878 CB LEU A 51 1.265 -4.271 3.865 1.00 0.00 C ATOM 879 CG LEU A 51 2.294 -3.958 2.789 1.00 0.00 C ATOM 880 CD1 LEU A 51 3.494 -3.266 3.431 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.741 -5.258 2.114 1.00 0.00 C ATOM 0 H LEU A 51 0.968 -6.836 3.671 1.00 0.00 H new ATOM 0 HA LEU A 51 2.943 -5.273 4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.360 -4.677 3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.979 -3.359 4.388 1.00 0.00 H new ATOM 0 HG LEU A 51 1.855 -3.301 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.236 -3.039 2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.169 -2.341 3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.936 -3.924 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.478 -5.033 1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.184 -5.920 2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.879 -5.747 1.660 1.00 0.00 H new ATOM 893 N THR A 52 2.465 -5.080 7.185 1.00 0.00 N ATOM 894 CA THR A 52 2.223 -4.768 8.623 1.00 0.00 C ATOM 895 C THR A 52 1.229 -3.613 8.763 1.00 0.00 C ATOM 896 O THR A 52 1.369 -2.597 8.114 1.00 0.00 O ATOM 897 CB THR A 52 3.534 -4.376 9.288 1.00 0.00 C ATOM 898 OG1 THR A 52 4.295 -3.572 8.400 1.00 0.00 O ATOM 899 CG2 THR A 52 4.325 -5.633 9.651 1.00 0.00 C ATOM 0 H THR A 52 3.395 -5.443 6.976 1.00 0.00 H new ATOM 0 HA THR A 52 1.810 -5.655 9.104 1.00 0.00 H new ATOM 0 HB THR A 52 3.323 -3.811 10.196 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.198 -3.451 8.761 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.263 -5.348 10.127 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.741 -6.245 10.338 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.536 -6.204 8.747 1.00 0.00 H new ATOM 907 N PRO A 53 0.252 -3.821 9.611 1.00 0.00 N ATOM 908 CA PRO A 53 -0.782 -2.781 9.815 1.00 0.00 C ATOM 909 C PRO A 53 -0.263 -1.375 9.506 1.00 0.00 C ATOM 910 O PRO A 53 -0.537 -0.822 8.459 1.00 0.00 O ATOM 911 CB PRO A 53 -1.199 -2.880 11.282 1.00 0.00 C ATOM 912 CG PRO A 53 -0.431 -4.057 11.902 1.00 0.00 C ATOM 913 CD PRO A 53 0.495 -4.633 10.825 1.00 0.00 C ATOM 0 HA PRO A 53 -1.619 -2.947 9.136 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.971 -1.953 11.809 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.274 -3.038 11.365 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.147 -3.724 12.764 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.124 -4.820 12.258 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.539 -4.573 11.133 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.276 -5.685 10.642 1.00 0.00 H new ATOM 921 N THR A 54 0.452 -0.770 10.411 1.00 0.00 N ATOM 922 CA THR A 54 0.938 0.606 10.154 1.00 0.00 C ATOM 923 C THR A 54 1.371 0.742 8.693 1.00 0.00 C ATOM 924 O THR A 54 0.855 1.566 7.966 1.00 0.00 O ATOM 925 CB THR A 54 2.105 0.926 11.081 1.00 0.00 C ATOM 926 OG1 THR A 54 1.635 1.008 12.419 1.00 0.00 O ATOM 927 CG2 THR A 54 2.699 2.262 10.666 1.00 0.00 C ATOM 0 H THR A 54 0.718 -1.168 11.311 1.00 0.00 H new ATOM 0 HA THR A 54 0.130 1.312 10.348 1.00 0.00 H new ATOM 0 HB THR A 54 2.863 0.145 11.016 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.384 1.212 13.017 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.536 2.507 11.320 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.049 2.200 9.636 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.938 3.039 10.745 1.00 0.00 H new ATOM 935 N GLN A 55 2.305 -0.056 8.244 1.00 0.00 N ATOM 936 CA GLN A 55 2.739 0.053 6.826 1.00 0.00 C ATOM 937 C GLN A 55 1.498 0.190 5.946 1.00 0.00 C ATOM 938 O GLN A 55 1.491 0.913 4.970 1.00 0.00 O ATOM 939 CB GLN A 55 3.527 -1.195 6.426 1.00 0.00 C ATOM 940 CG GLN A 55 4.776 -1.312 7.303 1.00 0.00 C ATOM 941 CD GLN A 55 5.659 -0.078 7.105 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.844 0.704 8.017 1.00 0.00 O ATOM 943 NE2 GLN A 55 6.217 0.130 5.944 1.00 0.00 N ATOM 0 H GLN A 55 2.780 -0.771 8.795 1.00 0.00 H new ATOM 0 HA GLN A 55 3.381 0.925 6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 55 2.905 -2.083 6.540 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.811 -1.138 5.375 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.490 -1.403 8.351 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.331 -2.214 7.045 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.062 -0.526 5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.808 0.949 5.802 1.00 0.00 H new ATOM 952 N VAL A 56 0.436 -0.484 6.300 1.00 0.00 N ATOM 953 CA VAL A 56 -0.814 -0.373 5.501 1.00 0.00 C ATOM 954 C VAL A 56 -1.321 1.060 5.609 1.00 0.00 C ATOM 955 O VAL A 56 -1.630 1.704 4.629 1.00 0.00 O ATOM 956 CB VAL A 56 -1.878 -1.318 6.069 1.00 0.00 C ATOM 957 CG1 VAL A 56 -2.988 -1.518 5.050 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.258 -2.671 6.384 1.00 0.00 C ATOM 0 H VAL A 56 0.382 -1.105 7.107 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.616 -0.637 4.462 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.284 -0.877 6.979 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.741 -2.191 5.460 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.447 -0.557 4.819 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.573 -1.950 4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.022 -3.336 6.787 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.845 -3.103 5.472 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.462 -2.545 7.118 1.00 0.00 H new ATOM 968 N LYS A 57 -1.403 1.554 6.808 1.00 0.00 N ATOM 969 CA LYS A 57 -1.889 2.938 7.029 1.00 0.00 C ATOM 970 C LYS A 57 -0.977 3.933 6.316 1.00 0.00 C ATOM 971 O LYS A 57 -1.432 4.801 5.599 1.00 0.00 O ATOM 972 CB LYS A 57 -1.883 3.201 8.527 1.00 0.00 C ATOM 973 CG LYS A 57 -2.041 4.688 8.823 1.00 0.00 C ATOM 974 CD LYS A 57 -2.398 4.857 10.304 1.00 0.00 C ATOM 975 CE LYS A 57 -1.656 3.801 11.138 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.830 4.104 12.588 1.00 0.00 N ATOM 0 H LYS A 57 -1.150 1.049 7.657 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.896 3.055 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.692 2.645 9.000 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.951 2.838 8.960 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.117 5.220 8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.821 5.118 8.194 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.127 5.857 10.642 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.474 4.754 10.443 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.043 2.807 10.914 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.597 3.797 10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.328 3.390 13.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.441 5.046 12.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.842 4.087 12.827 1.00 0.00 H new ATOM 990 N ILE A 58 0.306 3.811 6.503 1.00 0.00 N ATOM 991 CA ILE A 58 1.239 4.751 5.828 1.00 0.00 C ATOM 992 C ILE A 58 0.968 4.716 4.321 1.00 0.00 C ATOM 993 O ILE A 58 1.230 5.667 3.613 1.00 0.00 O ATOM 994 CB ILE A 58 2.686 4.339 6.112 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.852 3.990 7.599 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.625 5.495 5.757 1.00 0.00 C ATOM 997 CD1 ILE A 58 2.037 4.953 8.469 1.00 0.00 C ATOM 0 H ILE A 58 0.747 3.104 7.091 1.00 0.00 H new ATOM 0 HA ILE A 58 1.085 5.762 6.205 1.00 0.00 H new ATOM 0 HB ILE A 58 2.931 3.465 5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.526 2.965 7.777 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.905 4.042 7.876 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.655 5.202 5.959 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.518 5.739 4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.371 6.368 6.359 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.166 4.692 9.519 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.382 5.974 8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.982 4.879 8.203 1.00 0.00 H new ATOM 1009 N TRP A 59 0.426 3.631 3.829 1.00 0.00 N ATOM 1010 CA TRP A 59 0.120 3.546 2.371 1.00 0.00 C ATOM 1011 C TRP A 59 -1.186 4.296 2.095 1.00 0.00 C ATOM 1012 O TRP A 59 -1.294 5.045 1.144 1.00 0.00 O ATOM 1013 CB TRP A 59 -0.039 2.079 1.961 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.330 1.998 0.495 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.597 1.788 -0.469 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.611 2.119 -0.192 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.033 1.770 -1.700 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.395 1.970 -1.582 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.927 2.340 0.253 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.446 2.040 -2.498 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.988 2.410 -0.665 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.747 2.261 -2.038 1.00 0.00 C ATOM 0 H TRP A 59 0.183 2.803 4.373 1.00 0.00 H new ATOM 0 HA TRP A 59 0.934 3.991 1.798 1.00 0.00 H new ATOM 0 HB2 TRP A 59 0.871 1.525 2.193 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.847 1.617 2.529 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.656 1.656 -0.304 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.449 1.627 -2.587 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -3.123 2.457 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.255 1.924 -3.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.994 2.579 -0.311 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.566 2.317 -2.740 1.00 0.00 H new ATOM 1033 N PHE A 60 -2.179 4.102 2.924 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.478 4.807 2.714 1.00 0.00 C ATOM 1035 C PHE A 60 -3.228 6.316 2.650 1.00 0.00 C ATOM 1036 O PHE A 60 -3.580 6.977 1.693 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.419 4.509 3.885 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.173 3.225 3.629 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.471 2.036 3.409 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.573 3.222 3.621 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.166 0.844 3.179 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.269 2.029 3.392 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.565 0.839 3.170 1.00 0.00 C ATOM 0 H PHE A 60 -2.146 3.486 3.737 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.930 4.463 1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.847 4.426 4.809 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.121 5.332 4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.391 2.038 3.417 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -7.116 4.140 3.791 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.622 -0.073 3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.349 2.026 3.387 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.101 -0.081 2.992 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.624 6.864 3.670 1.00 0.00 N ATOM 1054 CA GLN A 61 -2.350 8.329 3.682 1.00 0.00 C ATOM 1055 C GLN A 61 -2.013 8.802 2.267 1.00 0.00 C ATOM 1056 O GLN A 61 -2.593 9.743 1.763 1.00 0.00 O ATOM 1057 CB GLN A 61 -1.167 8.616 4.610 1.00 0.00 C ATOM 1058 CG GLN A 61 -1.111 10.113 4.916 1.00 0.00 C ATOM 1059 CD GLN A 61 -0.158 10.359 6.086 1.00 0.00 C ATOM 1060 OE1 GLN A 61 0.832 11.049 5.944 1.00 0.00 O ATOM 1061 NE2 GLN A 61 -0.416 9.822 7.247 1.00 0.00 N ATOM 0 H GLN A 61 -2.308 6.358 4.497 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.233 8.859 4.039 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.270 8.048 5.535 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.237 8.295 4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.774 10.662 4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.107 10.483 5.160 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.247 9.243 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 61 0.213 9.982 8.034 1.00 0.00 H new ATOM 1070 N ASN A 62 -1.077 8.161 1.623 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.702 8.579 0.244 1.00 0.00 C ATOM 1072 C ASN A 62 -1.921 8.475 -0.675 1.00 0.00 C ATOM 1073 O ASN A 62 -2.375 9.453 -1.234 1.00 0.00 O ATOM 1074 CB ASN A 62 0.411 7.669 -0.279 1.00 0.00 C ATOM 1075 CG ASN A 62 1.154 8.373 -1.417 1.00 0.00 C ATOM 1076 OD1 ASN A 62 0.603 8.583 -2.479 1.00 0.00 O ATOM 1077 ND2 ASN A 62 2.390 8.750 -1.237 1.00 0.00 N ATOM 0 H ASN A 62 -0.556 7.366 1.993 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.351 9.611 0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.104 7.425 0.526 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -0.010 6.728 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.894 9.221 -1.988 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.852 8.573 -0.345 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.455 7.296 -0.835 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.642 7.128 -1.719 1.00 0.00 C ATOM 1086 C HIS A 63 -4.816 7.935 -1.160 1.00 0.00 C ATOM 1087 O HIS A 63 -5.639 8.441 -1.897 1.00 0.00 O ATOM 1088 CB HIS A 63 -4.023 5.648 -1.785 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.412 5.029 -3.011 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -2.058 5.125 -3.291 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -3.957 4.304 -4.041 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -1.837 4.473 -4.447 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.961 3.954 -4.947 1.00 0.00 N ATOM 0 H HIS A 63 -2.120 6.441 -0.391 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.402 7.486 -2.720 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.674 5.131 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.107 5.541 -1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.001 4.044 -4.134 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -0.868 4.381 -4.914 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -3.067 3.417 -5.808 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.900 8.061 0.136 1.00 0.00 N ATOM 1102 CA ARG A 64 -6.022 8.837 0.736 1.00 0.00 C ATOM 1103 C ARG A 64 -6.341 10.042 -0.152 1.00 0.00 C ATOM 1104 O ARG A 64 -7.483 10.323 -0.436 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.622 9.322 2.131 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.723 8.967 3.133 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.985 9.769 2.808 1.00 0.00 C ATOM 1108 NE ARG A 64 -7.979 11.045 3.580 1.00 0.00 N ATOM 1109 CZ ARG A 64 -8.783 12.016 3.243 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -9.592 11.873 2.229 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -8.777 13.133 3.919 1.00 0.00 N ATOM 0 H ARG A 64 -4.241 7.661 0.804 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.903 8.199 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -4.681 8.861 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -5.460 10.400 2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.937 7.899 3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.391 9.186 4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.030 9.979 1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.872 9.186 3.056 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.346 11.159 4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.596 11.002 1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -10.220 12.633 1.967 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.144 13.247 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.405 13.892 3.656 1.00 0.00 H new ATOM 1125 N TYR A 65 -5.335 10.759 -0.578 1.00 0.00 N ATOM 1126 CA TYR A 65 -5.568 11.956 -1.443 1.00 0.00 C ATOM 1127 C TYR A 65 -6.068 11.533 -2.830 1.00 0.00 C ATOM 1128 O TYR A 65 -6.987 12.118 -3.367 1.00 0.00 O ATOM 1129 CB TYR A 65 -4.251 12.716 -1.599 1.00 0.00 C ATOM 1130 CG TYR A 65 -4.529 14.194 -1.691 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -4.811 14.778 -2.931 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -4.497 14.980 -0.536 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -5.065 16.152 -3.015 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -4.750 16.355 -0.619 1.00 0.00 C ATOM 1135 CZ TYR A 65 -5.034 16.941 -1.859 1.00 0.00 C ATOM 1136 OH TYR A 65 -5.282 18.296 -1.942 1.00 0.00 O ATOM 0 H TYR A 65 -4.356 10.567 -0.364 1.00 0.00 H new ATOM 0 HA TYR A 65 -6.323 12.588 -0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.598 12.511 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.728 12.378 -2.493 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.833 14.169 -3.823 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.277 14.528 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.285 16.603 -3.971 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.726 16.963 0.273 1.00 0.00 H new ATOM 0 HH TYR A 65 -5.222 18.695 -1.049 1.00 0.00 H new ATOM 1146 N LYS A 66 -5.463 10.544 -3.431 1.00 0.00 N ATOM 1147 CA LYS A 66 -5.912 10.120 -4.787 1.00 0.00 C ATOM 1148 C LYS A 66 -7.161 9.244 -4.675 1.00 0.00 C ATOM 1149 O LYS A 66 -8.105 9.410 -5.421 1.00 0.00 O ATOM 1150 CB LYS A 66 -4.789 9.343 -5.475 1.00 0.00 C ATOM 1151 CG LYS A 66 -3.665 10.308 -5.858 1.00 0.00 C ATOM 1152 CD LYS A 66 -2.312 9.672 -5.538 1.00 0.00 C ATOM 1153 CE LYS A 66 -2.053 8.512 -6.500 1.00 0.00 C ATOM 1154 NZ LYS A 66 -0.585 8.361 -6.715 1.00 0.00 N ATOM 0 H LYS A 66 -4.682 10.014 -3.044 1.00 0.00 H new ATOM 0 HA LYS A 66 -6.155 11.003 -5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -4.407 8.568 -4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -5.171 8.841 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.724 10.547 -6.920 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.775 11.246 -5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.519 10.415 -5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -2.301 9.314 -4.509 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.468 7.590 -6.094 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.553 8.696 -7.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.409 7.572 -7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.201 9.239 -7.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.119 8.167 -5.806 1.00 0.00 H new ATOM 1168 N THR A 67 -7.189 8.318 -3.753 1.00 0.00 N ATOM 1169 CA THR A 67 -8.397 7.461 -3.618 1.00 0.00 C ATOM 1170 C THR A 67 -9.634 8.350 -3.746 1.00 0.00 C ATOM 1171 O THR A 67 -10.734 7.883 -3.964 1.00 0.00 O ATOM 1172 CB THR A 67 -8.393 6.777 -2.248 1.00 0.00 C ATOM 1173 OG1 THR A 67 -7.608 7.539 -1.342 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.806 5.370 -2.378 1.00 0.00 C ATOM 0 H THR A 67 -6.435 8.121 -3.095 1.00 0.00 H new ATOM 0 HA THR A 67 -8.403 6.695 -4.394 1.00 0.00 H new ATOM 0 HB THR A 67 -9.414 6.707 -1.874 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.931 8.044 -1.840 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.804 4.885 -1.402 1.00 0.00 H new ATOM 0 HG22 THR A 67 -8.411 4.786 -3.072 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.785 5.435 -2.753 1.00 0.00 H new