USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 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 175:sc= -5.17! USER MOD Set 1.2: A 23 GLN : amide:sc= -8.47! C(o=-14!,f=-23!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -13:sc= -1.29 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.324 USER MOD Single : A 33 GLN : amide:sc= -0.299 X(o=-0.3,f=-0.37) USER MOD Single : A 34 GLN : amide:sc= -4.02! C(o=-4!,f=-8.3!) USER MOD Single : A 36 TYR OH : rot 140:sc= -2.9! USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc=-0.00109 X(o=-0.0011,f=-0.0037) USER MOD Single : A 46 THR OG1 : rot 23:sc= -7.59! USER MOD Single : A 47 SER OG : rot 86:sc= 0.157 USER MOD Single : A 52 THR OG1 : rot -170:sc= -6.46! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.608 F(o=-2.1!,f=-0.61) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.13) USER MOD Single : A 62 ASN : amide:sc= -0.13 K(o=-0.13,f=-0.63) USER MOD Single : A 63 HIS : no HD1:sc= -0.446 X(o=-0.45,f=-0.72) 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 50:sc= -3.21! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 6.004 -2.237 -3.836 1.00 0.00 N ATOM 306 CA PHE A 19 5.082 -3.291 -3.335 1.00 0.00 C ATOM 307 C PHE A 19 4.679 -4.217 -4.486 1.00 0.00 C ATOM 308 O PHE A 19 4.590 -3.804 -5.624 1.00 0.00 O ATOM 309 CB PHE A 19 3.822 -2.646 -2.751 1.00 0.00 C ATOM 310 CG PHE A 19 4.182 -1.785 -1.564 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.873 -2.339 -0.479 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.818 -0.433 -1.545 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.201 -1.539 0.624 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.145 0.366 -0.443 1.00 0.00 C ATOM 315 CZ PHE A 19 4.837 -0.187 0.641 1.00 0.00 C ATOM 0 HA PHE A 19 5.592 -3.865 -2.562 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.327 -2.042 -3.512 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.115 -3.419 -2.449 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.153 -3.382 -0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.284 -0.006 -2.381 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.734 -1.965 1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.864 1.409 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.090 0.429 1.491 1.00 0.00 H new ATOM 325 N THR A 20 4.419 -5.462 -4.192 1.00 0.00 N ATOM 326 CA THR A 20 4.002 -6.408 -5.267 1.00 0.00 C ATOM 327 C THR A 20 2.684 -5.895 -5.880 1.00 0.00 C ATOM 328 O THR A 20 1.723 -5.713 -5.158 1.00 0.00 O ATOM 329 CB THR A 20 3.761 -7.787 -4.654 1.00 0.00 C ATOM 330 OG1 THR A 20 2.653 -7.724 -3.771 1.00 0.00 O ATOM 331 CG2 THR A 20 5.007 -8.229 -3.889 1.00 0.00 C ATOM 0 H THR A 20 4.477 -5.865 -3.257 1.00 0.00 H new ATOM 0 HA THR A 20 4.776 -6.476 -6.032 1.00 0.00 H new ATOM 0 HB THR A 20 3.551 -8.507 -5.445 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.447 -8.623 -3.440 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.836 -9.213 -3.452 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.855 -8.278 -4.572 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.221 -7.512 -3.097 1.00 0.00 H new ATOM 339 N LYS A 21 2.584 -5.654 -7.180 1.00 0.00 N ATOM 340 CA LYS A 21 1.281 -5.173 -7.710 1.00 0.00 C ATOM 341 C LYS A 21 0.188 -5.990 -7.034 1.00 0.00 C ATOM 342 O LYS A 21 -0.964 -5.612 -6.994 1.00 0.00 O ATOM 343 CB LYS A 21 1.225 -5.376 -9.228 1.00 0.00 C ATOM 344 CG LYS A 21 1.448 -6.855 -9.557 1.00 0.00 C ATOM 345 CD LYS A 21 2.912 -7.080 -9.943 1.00 0.00 C ATOM 346 CE LYS A 21 3.122 -6.744 -11.423 1.00 0.00 C ATOM 347 NZ LYS A 21 3.499 -7.981 -12.164 1.00 0.00 N ATOM 0 H LYS A 21 3.330 -5.769 -7.865 1.00 0.00 H new ATOM 0 HA LYS A 21 1.150 -4.110 -7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.259 -5.049 -9.613 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.986 -4.766 -9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.189 -7.472 -8.697 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.795 -7.158 -10.375 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.559 -6.458 -9.325 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.191 -8.117 -9.754 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.211 -6.319 -11.843 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.903 -5.991 -11.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.642 -7.754 -13.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.379 -8.368 -11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.739 -8.685 -12.073 1.00 0.00 H new ATOM 361 N ALA A 22 0.574 -7.106 -6.479 1.00 0.00 N ATOM 362 CA ALA A 22 -0.387 -7.983 -5.764 1.00 0.00 C ATOM 363 C ALA A 22 -0.771 -7.313 -4.446 1.00 0.00 C ATOM 364 O ALA A 22 -1.911 -6.967 -4.218 1.00 0.00 O ATOM 365 CB ALA A 22 0.304 -9.314 -5.476 1.00 0.00 C ATOM 0 H ALA A 22 1.534 -7.451 -6.493 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.281 -8.149 -6.365 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.385 -9.975 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.606 -9.778 -6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.184 -9.141 -4.857 1.00 0.00 H new ATOM 371 N GLN A 23 0.179 -7.104 -3.578 1.00 0.00 N ATOM 372 CA GLN A 23 -0.144 -6.424 -2.297 1.00 0.00 C ATOM 373 C GLN A 23 -0.934 -5.172 -2.642 1.00 0.00 C ATOM 374 O GLN A 23 -2.149 -5.150 -2.620 1.00 0.00 O ATOM 375 CB GLN A 23 1.149 -5.995 -1.610 1.00 0.00 C ATOM 376 CG GLN A 23 1.980 -7.228 -1.241 1.00 0.00 C ATOM 377 CD GLN A 23 3.465 -6.936 -1.474 1.00 0.00 C ATOM 378 OE1 GLN A 23 3.822 -5.878 -1.951 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.352 -7.837 -1.152 1.00 0.00 N ATOM 0 H GLN A 23 1.156 -7.372 -3.700 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.704 -7.089 -1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.722 -5.344 -2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.920 -5.419 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.811 -7.494 -0.198 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.668 -8.082 -1.842 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.053 -8.726 -0.751 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.344 -7.652 -1.301 1.00 0.00 H new ATOM 388 N THR A 24 -0.224 -4.139 -2.992 1.00 0.00 N ATOM 389 CA THR A 24 -0.861 -2.867 -3.390 1.00 0.00 C ATOM 390 C THR A 24 -2.224 -3.140 -4.016 1.00 0.00 C ATOM 391 O THR A 24 -3.132 -2.346 -3.893 1.00 0.00 O ATOM 392 CB THR A 24 0.031 -2.211 -4.429 1.00 0.00 C ATOM 393 OG1 THR A 24 1.189 -1.682 -3.795 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.731 -1.090 -5.138 1.00 0.00 C ATOM 0 H THR A 24 0.796 -4.128 -3.018 1.00 0.00 H new ATOM 0 HA THR A 24 -0.993 -2.225 -2.519 1.00 0.00 H new ATOM 0 HB THR A 24 0.331 -2.955 -5.166 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.058 -1.679 -2.824 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.084 -0.624 -5.882 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.611 -1.503 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.041 -0.342 -4.408 1.00 0.00 H new ATOM 402 N TYR A 25 -2.388 -4.255 -4.690 1.00 0.00 N ATOM 403 CA TYR A 25 -3.703 -4.537 -5.302 1.00 0.00 C ATOM 404 C TYR A 25 -4.657 -4.942 -4.179 1.00 0.00 C ATOM 405 O TYR A 25 -5.587 -4.232 -3.852 1.00 0.00 O ATOM 406 CB TYR A 25 -3.572 -5.663 -6.332 1.00 0.00 C ATOM 407 CG TYR A 25 -4.786 -6.427 -6.391 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.772 -6.052 -7.262 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.892 -7.535 -5.605 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.909 -6.801 -7.349 1.00 0.00 C ATOM 411 CE2 TYR A 25 -6.021 -8.305 -5.679 1.00 0.00 C ATOM 412 CZ TYR A 25 -7.054 -7.948 -6.556 1.00 0.00 C ATOM 413 OH TYR A 25 -8.197 -8.716 -6.640 1.00 0.00 O ATOM 0 H TYR A 25 -1.672 -4.966 -4.835 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.085 -3.657 -5.820 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.350 -5.244 -7.313 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.738 -6.313 -6.067 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.651 -5.171 -7.875 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.093 -7.803 -4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.697 -6.511 -8.028 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.116 -9.187 -5.062 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.129 -9.473 -6.022 1.00 0.00 H new ATOM 423 N GLU A 26 -4.407 -6.060 -3.551 1.00 0.00 N ATOM 424 CA GLU A 26 -5.271 -6.477 -2.415 1.00 0.00 C ATOM 425 C GLU A 26 -5.305 -5.309 -1.441 1.00 0.00 C ATOM 426 O GLU A 26 -6.345 -4.793 -1.084 1.00 0.00 O ATOM 427 CB GLU A 26 -4.644 -7.674 -1.708 1.00 0.00 C ATOM 428 CG GLU A 26 -5.214 -8.991 -2.234 1.00 0.00 C ATOM 429 CD GLU A 26 -6.742 -8.979 -2.137 1.00 0.00 C ATOM 430 OE1 GLU A 26 -7.264 -8.157 -1.403 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.365 -9.793 -2.799 1.00 0.00 O ATOM 0 H GLU A 26 -3.644 -6.699 -3.776 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.267 -6.748 -2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.564 -7.659 -1.852 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.823 -7.600 -0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.909 -9.140 -3.270 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.812 -9.826 -1.660 1.00 0.00 H new ATOM 438 N LEU A 27 -4.142 -4.881 -1.037 1.00 0.00 N ATOM 439 CA LEU A 27 -4.023 -3.738 -0.116 1.00 0.00 C ATOM 440 C LEU A 27 -4.902 -2.600 -0.637 1.00 0.00 C ATOM 441 O LEU A 27 -5.441 -1.820 0.123 1.00 0.00 O ATOM 442 CB LEU A 27 -2.551 -3.349 -0.102 1.00 0.00 C ATOM 443 CG LEU A 27 -2.321 -2.062 0.684 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.209 -2.384 2.177 1.00 0.00 C ATOM 445 CD2 LEU A 27 -1.016 -1.430 0.193 1.00 0.00 C ATOM 0 H LEU A 27 -3.252 -5.292 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.352 -3.974 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.965 -4.155 0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.198 -3.220 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.153 -1.374 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.045 -1.463 2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.131 -2.856 2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.372 -3.062 2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.830 -0.507 0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.191 -2.123 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.096 -1.210 -0.871 1.00 0.00 H new ATOM 457 N GLU A 28 -5.081 -2.523 -1.931 1.00 0.00 N ATOM 458 CA GLU A 28 -5.952 -1.471 -2.502 1.00 0.00 C ATOM 459 C GLU A 28 -7.387 -1.986 -2.467 1.00 0.00 C ATOM 460 O GLU A 28 -8.287 -1.329 -1.982 1.00 0.00 O ATOM 461 CB GLU A 28 -5.541 -1.207 -3.947 1.00 0.00 C ATOM 462 CG GLU A 28 -4.398 -0.189 -3.979 1.00 0.00 C ATOM 463 CD GLU A 28 -4.975 1.222 -4.107 1.00 0.00 C ATOM 464 OE1 GLU A 28 -6.048 1.452 -3.575 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.332 2.050 -4.732 1.00 0.00 O ATOM 0 H GLU A 28 -4.656 -3.150 -2.614 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.864 -0.546 -1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.227 -2.137 -4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.392 -0.831 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.801 -0.268 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.733 -0.399 -4.817 1.00 0.00 H new ATOM 472 N ARG A 29 -7.601 -3.178 -2.959 1.00 0.00 N ATOM 473 CA ARG A 29 -8.970 -3.756 -2.936 1.00 0.00 C ATOM 474 C ARG A 29 -9.589 -3.453 -1.574 1.00 0.00 C ATOM 475 O ARG A 29 -10.744 -3.094 -1.467 1.00 0.00 O ATOM 476 CB ARG A 29 -8.882 -5.271 -3.137 1.00 0.00 C ATOM 477 CG ARG A 29 -8.589 -5.581 -4.606 1.00 0.00 C ATOM 478 CD ARG A 29 -9.594 -6.612 -5.126 1.00 0.00 C ATOM 479 NE ARG A 29 -10.972 -6.212 -4.722 1.00 0.00 N ATOM 480 CZ ARG A 29 -12.005 -6.754 -5.306 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.831 -7.632 -6.256 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.212 -6.415 -4.944 1.00 0.00 N ATOM 0 H ARG A 29 -6.885 -3.773 -3.375 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.581 -3.327 -3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.098 -5.686 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.817 -5.742 -2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.649 -4.669 -5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.574 -5.963 -4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.528 -6.684 -6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.359 -7.598 -4.727 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.107 -5.515 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.888 -7.894 -6.542 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.638 -8.056 -6.713 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.348 -5.726 -4.204 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.019 -6.839 -5.401 1.00 0.00 H new ATOM 496 N ARG A 30 -8.818 -3.579 -0.531 1.00 0.00 N ATOM 497 CA ARG A 30 -9.346 -3.279 0.826 1.00 0.00 C ATOM 498 C ARG A 30 -10.034 -1.915 0.787 1.00 0.00 C ATOM 499 O ARG A 30 -11.172 -1.764 1.186 1.00 0.00 O ATOM 500 CB ARG A 30 -8.181 -3.224 1.820 1.00 0.00 C ATOM 501 CG ARG A 30 -8.514 -3.995 3.107 1.00 0.00 C ATOM 502 CD ARG A 30 -9.975 -3.777 3.519 1.00 0.00 C ATOM 503 NE ARG A 30 -10.758 -5.004 3.208 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.920 -5.197 3.766 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.400 -4.313 4.599 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.603 -6.275 3.494 1.00 0.00 N ATOM 0 H ARG A 30 -7.843 -3.877 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.052 -4.050 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.287 -3.646 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.955 -2.186 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.331 -5.059 2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.854 -3.669 3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.036 -3.552 4.584 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.391 -2.921 2.988 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.385 -5.695 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.865 -3.471 4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.309 -4.465 5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.228 -6.966 2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.512 -6.426 3.931 1.00 0.00 H new ATOM 520 N PHE A 31 -9.340 -0.919 0.304 1.00 0.00 N ATOM 521 CA PHE A 31 -9.933 0.445 0.227 1.00 0.00 C ATOM 522 C PHE A 31 -11.391 0.342 -0.227 1.00 0.00 C ATOM 523 O PHE A 31 -12.250 1.053 0.254 1.00 0.00 O ATOM 524 CB PHE A 31 -9.129 1.286 -0.771 1.00 0.00 C ATOM 525 CG PHE A 31 -9.365 2.754 -0.507 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.640 3.305 -0.683 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.306 3.565 -0.085 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.855 4.666 -0.439 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.521 4.927 0.161 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.795 5.477 -0.016 1.00 0.00 C ATOM 0 H PHE A 31 -8.383 -0.994 -0.042 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.900 0.920 1.207 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -8.067 1.057 -0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.424 1.038 -1.791 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.458 2.679 -1.007 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.322 3.141 0.051 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.838 5.091 -0.577 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.703 5.553 0.487 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.961 6.527 0.174 1.00 0.00 H new ATOM 540 N ARG A 32 -11.680 -0.544 -1.142 1.00 0.00 N ATOM 541 CA ARG A 32 -13.088 -0.690 -1.609 1.00 0.00 C ATOM 542 C ARG A 32 -13.937 -1.253 -0.468 1.00 0.00 C ATOM 543 O ARG A 32 -14.888 -0.635 -0.032 1.00 0.00 O ATOM 544 CB ARG A 32 -13.137 -1.628 -2.812 1.00 0.00 C ATOM 545 CG ARG A 32 -12.708 -0.855 -4.067 1.00 0.00 C ATOM 546 CD ARG A 32 -11.190 -0.954 -4.266 1.00 0.00 C ATOM 547 NE ARG A 32 -10.883 -1.634 -5.564 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.513 -2.723 -5.923 1.00 0.00 C ATOM 549 NH1 ARG A 32 -12.380 -3.282 -5.125 1.00 0.00 N ATOM 550 NH2 ARG A 32 -11.257 -3.265 -7.082 1.00 0.00 N ATOM 0 H ARG A 32 -11.006 -1.169 -1.584 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.481 0.282 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.477 -2.481 -2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.144 -2.024 -2.940 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.222 -1.255 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.001 0.191 -3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.749 0.043 -4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.743 -1.509 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.170 -1.241 -6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.572 -2.870 -4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.866 -4.131 -5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.569 -2.840 -7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.745 -4.114 -7.367 1.00 0.00 H new ATOM 564 N GLN A 33 -13.595 -2.408 0.038 1.00 0.00 N ATOM 565 CA GLN A 33 -14.384 -2.975 1.168 1.00 0.00 C ATOM 566 C GLN A 33 -14.389 -1.951 2.299 1.00 0.00 C ATOM 567 O GLN A 33 -15.425 -1.569 2.804 1.00 0.00 O ATOM 568 CB GLN A 33 -13.744 -4.279 1.650 1.00 0.00 C ATOM 569 CG GLN A 33 -14.318 -5.452 0.855 1.00 0.00 C ATOM 570 CD GLN A 33 -15.760 -5.708 1.295 1.00 0.00 C ATOM 571 OE1 GLN A 33 -16.691 -5.383 0.584 1.00 0.00 O ATOM 572 NE2 GLN A 33 -15.988 -6.281 2.446 1.00 0.00 N ATOM 0 H GLN A 33 -12.811 -2.978 -0.279 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.403 -3.190 0.846 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.662 -4.234 1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.935 -4.419 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.286 -5.233 -0.212 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.713 -6.345 1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.208 -6.554 3.043 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.947 -6.456 2.748 1.00 0.00 H new ATOM 581 N GLN A 34 -13.233 -1.472 2.673 1.00 0.00 N ATOM 582 CA GLN A 34 -13.155 -0.442 3.729 1.00 0.00 C ATOM 583 C GLN A 34 -13.188 0.910 3.026 1.00 0.00 C ATOM 584 O GLN A 34 -13.714 1.042 1.938 1.00 0.00 O ATOM 585 CB GLN A 34 -11.833 -0.598 4.504 1.00 0.00 C ATOM 586 CG GLN A 34 -12.032 -0.217 5.972 1.00 0.00 C ATOM 587 CD GLN A 34 -13.100 -1.119 6.596 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.100 -2.315 6.388 1.00 0.00 O ATOM 589 NE2 GLN A 34 -14.019 -0.590 7.358 1.00 0.00 N ATOM 0 H GLN A 34 -12.335 -1.758 2.283 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.979 -0.535 4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.481 -1.627 4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.065 0.034 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.093 -0.319 6.515 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.333 0.828 6.050 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.020 0.415 7.533 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.736 -1.182 7.778 1.00 0.00 H new ATOM 598 N ARG A 35 -12.619 1.903 3.617 1.00 0.00 N ATOM 599 CA ARG A 35 -12.592 3.234 2.984 1.00 0.00 C ATOM 600 C ARG A 35 -11.160 3.752 3.119 1.00 0.00 C ATOM 601 O ARG A 35 -10.490 4.027 2.143 1.00 0.00 O ATOM 602 CB ARG A 35 -13.608 4.129 3.710 1.00 0.00 C ATOM 603 CG ARG A 35 -13.154 5.596 3.697 1.00 0.00 C ATOM 604 CD ARG A 35 -14.263 6.530 3.170 1.00 0.00 C ATOM 605 NE ARG A 35 -14.700 7.473 4.247 1.00 0.00 N ATOM 606 CZ ARG A 35 -14.948 7.047 5.455 1.00 0.00 C ATOM 607 NH1 ARG A 35 -14.884 5.774 5.726 1.00 0.00 N ATOM 608 NH2 ARG A 35 -15.284 7.895 6.387 1.00 0.00 N ATOM 0 H ARG A 35 -12.163 1.850 4.528 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.866 3.214 1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.583 4.042 3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.727 3.790 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -12.871 5.899 4.705 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.266 5.697 3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.897 7.092 2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.113 5.940 2.826 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.806 8.465 4.033 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.640 5.108 4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.078 5.443 6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.353 8.890 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.478 7.564 7.332 1.00 0.00 H new ATOM 622 N TYR A 36 -10.678 3.851 4.324 1.00 0.00 N ATOM 623 CA TYR A 36 -9.281 4.311 4.536 1.00 0.00 C ATOM 624 C TYR A 36 -8.670 3.493 5.672 1.00 0.00 C ATOM 625 O TYR A 36 -8.124 4.043 6.605 1.00 0.00 O ATOM 626 CB TYR A 36 -9.260 5.801 4.901 1.00 0.00 C ATOM 627 CG TYR A 36 -10.482 6.177 5.718 1.00 0.00 C ATOM 628 CD1 TYR A 36 -10.957 5.330 6.733 1.00 0.00 C ATOM 629 CD2 TYR A 36 -11.136 7.390 5.465 1.00 0.00 C ATOM 630 CE1 TYR A 36 -12.078 5.697 7.484 1.00 0.00 C ATOM 631 CE2 TYR A 36 -12.257 7.756 6.221 1.00 0.00 C ATOM 632 CZ TYR A 36 -12.727 6.907 7.231 1.00 0.00 C ATOM 633 OH TYR A 36 -13.827 7.267 7.980 1.00 0.00 O ATOM 0 H TYR A 36 -11.195 3.632 5.176 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.706 4.173 3.620 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.356 6.028 5.466 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.227 6.402 3.992 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -10.456 4.395 6.934 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -10.775 8.044 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -12.443 5.043 8.262 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -12.759 8.692 6.025 1.00 0.00 H new ATOM 0 HH TYR A 36 -13.787 8.226 8.180 1.00 0.00 H new ATOM 643 N LEU A 37 -8.788 2.181 5.595 1.00 0.00 N ATOM 644 CA LEU A 37 -8.244 1.281 6.678 1.00 0.00 C ATOM 645 C LEU A 37 -7.739 2.115 7.843 1.00 0.00 C ATOM 646 O LEU A 37 -6.733 2.790 7.758 1.00 0.00 O ATOM 647 CB LEU A 37 -7.096 0.441 6.134 1.00 0.00 C ATOM 648 CG LEU A 37 -7.558 -1.006 5.903 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.776 -1.007 4.980 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.431 -1.809 5.235 1.00 0.00 C ATOM 0 H LEU A 37 -9.241 1.691 4.823 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.046 0.625 7.018 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.735 0.868 5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.261 0.456 6.835 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.814 -1.458 6.861 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.106 -2.033 4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.582 -0.436 5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.510 -0.553 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.762 -2.835 5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.178 -1.354 4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.553 -1.809 5.880 1.00 0.00 H new ATOM 662 N SER A 38 -8.425 2.058 8.933 1.00 0.00 N ATOM 663 CA SER A 38 -8.006 2.824 10.114 1.00 0.00 C ATOM 664 C SER A 38 -6.850 2.095 10.752 1.00 0.00 C ATOM 665 O SER A 38 -5.967 1.599 10.089 1.00 0.00 O ATOM 666 CB SER A 38 -9.159 2.919 11.103 1.00 0.00 C ATOM 667 OG SER A 38 -10.330 3.349 10.422 1.00 0.00 O ATOM 0 H SER A 38 -9.272 1.503 9.056 1.00 0.00 H new ATOM 0 HA SER A 38 -7.710 3.833 9.826 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.332 1.950 11.571 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.911 3.619 11.901 1.00 0.00 H new ATOM 0 HG SER A 38 -11.074 3.409 11.057 1.00 0.00 H new ATOM 673 N ALA A 39 -6.861 2.028 12.029 1.00 0.00 N ATOM 674 CA ALA A 39 -5.778 1.315 12.746 1.00 0.00 C ATOM 675 C ALA A 39 -6.129 -0.182 12.877 1.00 0.00 C ATOM 676 O ALA A 39 -5.252 -1.017 12.960 1.00 0.00 O ATOM 677 CB ALA A 39 -5.570 1.954 14.122 1.00 0.00 C ATOM 0 H ALA A 39 -7.579 2.439 12.626 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.849 1.396 12.182 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.773 1.430 14.650 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.296 3.002 13.999 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.493 1.886 14.698 1.00 0.00 H new ATOM 683 N PRO A 40 -7.420 -0.465 12.923 1.00 0.00 N ATOM 684 CA PRO A 40 -7.850 -1.876 13.083 1.00 0.00 C ATOM 685 C PRO A 40 -8.380 -2.545 11.802 1.00 0.00 C ATOM 686 O PRO A 40 -8.638 -3.732 11.796 1.00 0.00 O ATOM 687 CB PRO A 40 -8.941 -1.882 14.120 1.00 0.00 C ATOM 688 CG PRO A 40 -9.206 -0.443 14.437 1.00 0.00 C ATOM 689 CD PRO A 40 -8.067 0.397 13.913 1.00 0.00 C ATOM 0 HA PRO A 40 -6.971 -2.454 13.366 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.838 -2.371 13.741 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.632 -2.429 15.011 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.146 -0.126 13.985 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.308 -0.308 15.514 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.427 1.322 13.463 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.378 0.677 14.710 1.00 0.00 H new ATOM 697 N GLU A 41 -8.566 -1.829 10.727 1.00 0.00 N ATOM 698 CA GLU A 41 -9.099 -2.492 9.498 1.00 0.00 C ATOM 699 C GLU A 41 -7.932 -3.049 8.719 1.00 0.00 C ATOM 700 O GLU A 41 -8.067 -3.849 7.813 1.00 0.00 O ATOM 701 CB GLU A 41 -9.832 -1.466 8.646 1.00 0.00 C ATOM 702 CG GLU A 41 -11.310 -1.472 8.985 1.00 0.00 C ATOM 703 CD GLU A 41 -11.496 -1.498 10.502 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.140 -0.521 11.140 1.00 0.00 O ATOM 705 OE2 GLU A 41 -11.992 -2.494 11.002 1.00 0.00 O ATOM 0 H GLU A 41 -8.376 -0.830 10.644 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.790 -3.290 9.768 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.415 -0.474 8.818 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.692 -1.692 7.589 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.792 -0.589 8.566 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.791 -2.341 8.536 1.00 0.00 H new ATOM 712 N ARG A 42 -6.788 -2.577 9.062 1.00 0.00 N ATOM 713 CA ARG A 42 -5.552 -2.973 8.382 1.00 0.00 C ATOM 714 C ARG A 42 -4.978 -4.243 9.027 1.00 0.00 C ATOM 715 O ARG A 42 -4.250 -4.986 8.399 1.00 0.00 O ATOM 716 CB ARG A 42 -4.627 -1.777 8.523 1.00 0.00 C ATOM 717 CG ARG A 42 -4.666 -1.302 9.957 1.00 0.00 C ATOM 718 CD ARG A 42 -3.259 -1.140 10.518 1.00 0.00 C ATOM 719 NE ARG A 42 -3.374 -0.394 11.810 1.00 0.00 N ATOM 720 CZ ARG A 42 -2.324 -0.136 12.535 1.00 0.00 C ATOM 721 NH1 ARG A 42 -1.138 -0.447 12.098 1.00 0.00 N ATOM 722 NH2 ARG A 42 -2.457 0.457 13.689 1.00 0.00 N ATOM 0 H ARG A 42 -6.654 -1.905 9.818 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.702 -3.221 7.331 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.610 -2.051 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -4.938 -0.977 7.851 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.196 -0.351 10.014 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.224 -2.015 10.565 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.795 -2.113 10.677 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.626 -0.596 9.816 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.291 -0.082 12.128 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.031 -0.893 11.187 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.316 -0.245 12.667 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.384 0.719 14.024 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.634 0.659 14.257 1.00 0.00 H new ATOM 736 N GLU A 43 -5.334 -4.528 10.255 1.00 0.00 N ATOM 737 CA GLU A 43 -4.838 -5.785 10.893 1.00 0.00 C ATOM 738 C GLU A 43 -5.498 -6.950 10.154 1.00 0.00 C ATOM 739 O GLU A 43 -5.062 -8.083 10.223 1.00 0.00 O ATOM 740 CB GLU A 43 -5.229 -5.813 12.368 1.00 0.00 C ATOM 741 CG GLU A 43 -4.031 -5.372 13.208 1.00 0.00 C ATOM 742 CD GLU A 43 -3.160 -6.587 13.533 1.00 0.00 C ATOM 743 OE1 GLU A 43 -3.701 -7.679 13.598 1.00 0.00 O ATOM 744 OE2 GLU A 43 -1.967 -6.405 13.712 1.00 0.00 O ATOM 0 H GLU A 43 -5.940 -3.951 10.838 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.752 -5.850 10.833 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.077 -5.152 12.545 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.542 -6.817 12.656 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.448 -4.628 12.666 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.373 -4.900 14.129 1.00 0.00 H new ATOM 751 N HIS A 44 -6.528 -6.660 9.403 1.00 0.00 N ATOM 752 CA HIS A 44 -7.190 -7.721 8.599 1.00 0.00 C ATOM 753 C HIS A 44 -6.348 -7.856 7.340 1.00 0.00 C ATOM 754 O HIS A 44 -5.932 -8.932 6.960 1.00 0.00 O ATOM 755 CB HIS A 44 -8.617 -7.297 8.242 1.00 0.00 C ATOM 756 CG HIS A 44 -9.135 -8.158 7.123 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.292 -7.678 5.833 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.534 -9.471 7.086 1.00 0.00 C ATOM 759 CE1 HIS A 44 -9.768 -8.687 5.081 1.00 0.00 C ATOM 760 NE2 HIS A 44 -9.935 -9.802 5.795 1.00 0.00 N ATOM 0 H HIS A 44 -6.938 -5.730 9.314 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.260 -8.663 9.143 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.264 -7.390 9.115 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.632 -6.249 7.944 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.536 -10.145 7.930 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -9.988 -8.605 4.027 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.282 -10.703 5.466 1.00 0.00 H new ATOM 768 N LEU A 45 -6.031 -6.742 6.737 1.00 0.00 N ATOM 769 CA LEU A 45 -5.141 -6.763 5.551 1.00 0.00 C ATOM 770 C LEU A 45 -3.919 -7.546 5.969 1.00 0.00 C ATOM 771 O LEU A 45 -3.552 -8.548 5.391 1.00 0.00 O ATOM 772 CB LEU A 45 -4.715 -5.312 5.226 1.00 0.00 C ATOM 773 CG LEU A 45 -3.669 -5.258 4.168 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.362 -5.840 4.723 1.00 0.00 C ATOM 775 CD2 LEU A 45 -4.265 -6.002 2.967 1.00 0.00 C ATOM 0 H LEU A 45 -6.354 -5.817 7.019 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.628 -7.200 4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.587 -4.743 4.903 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.340 -4.834 6.131 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.401 -4.252 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.591 -5.803 3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.041 -5.256 5.586 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.524 -6.875 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.547 -6.002 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.491 -7.030 3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.180 -5.504 2.648 1.00 0.00 H new ATOM 787 N THR A 46 -3.283 -7.042 6.977 1.00 0.00 N ATOM 788 CA THR A 46 -2.053 -7.653 7.510 1.00 0.00 C ATOM 789 C THR A 46 -2.163 -9.171 7.431 1.00 0.00 C ATOM 790 O THR A 46 -1.178 -9.881 7.406 1.00 0.00 O ATOM 791 CB THR A 46 -1.928 -7.146 8.930 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.147 -7.370 9.599 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.618 -5.653 8.862 1.00 0.00 C ATOM 0 H THR A 46 -3.579 -6.199 7.470 1.00 0.00 H new ATOM 0 HA THR A 46 -1.161 -7.387 6.942 1.00 0.00 H new ATOM 0 HB THR A 46 -1.135 -7.661 9.471 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.639 -8.089 9.151 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.521 -5.255 9.872 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.684 -5.500 8.321 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.427 -5.137 8.345 1.00 0.00 H new ATOM 801 N SER A 47 -3.357 -9.666 7.329 1.00 0.00 N ATOM 802 CA SER A 47 -3.540 -11.128 7.175 1.00 0.00 C ATOM 803 C SER A 47 -3.391 -11.440 5.683 1.00 0.00 C ATOM 804 O SER A 47 -2.663 -12.327 5.282 1.00 0.00 O ATOM 805 CB SER A 47 -4.930 -11.523 7.661 1.00 0.00 C ATOM 806 OG SER A 47 -5.171 -10.929 8.929 1.00 0.00 O ATOM 0 H SER A 47 -4.218 -9.119 7.346 1.00 0.00 H new ATOM 0 HA SER A 47 -2.807 -11.684 7.760 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.684 -11.197 6.945 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.007 -12.608 7.734 1.00 0.00 H new ATOM 0 HG SER A 47 -5.521 -10.022 8.804 1.00 0.00 H new ATOM 812 N LEU A 48 -4.082 -10.691 4.864 1.00 0.00 N ATOM 813 CA LEU A 48 -4.032 -10.864 3.405 1.00 0.00 C ATOM 814 C LEU A 48 -2.605 -10.787 2.857 1.00 0.00 C ATOM 815 O LEU A 48 -1.938 -11.787 2.682 1.00 0.00 O ATOM 816 CB LEU A 48 -4.854 -9.725 2.803 1.00 0.00 C ATOM 817 CG LEU A 48 -6.147 -10.281 2.265 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.112 -10.555 3.421 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.778 -9.288 1.287 1.00 0.00 C ATOM 0 H LEU A 48 -4.700 -9.940 5.172 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.421 -11.849 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.057 -8.967 3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.293 -9.238 2.005 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.942 -11.213 1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.046 -10.957 3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.665 -11.277 4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.313 -9.626 3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.712 -9.699 0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.979 -8.348 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.093 -9.109 0.458 1.00 0.00 H new ATOM 831 N ILE A 49 -2.161 -9.605 2.522 1.00 0.00 N ATOM 832 CA ILE A 49 -0.803 -9.469 1.910 1.00 0.00 C ATOM 833 C ILE A 49 0.228 -9.005 2.952 1.00 0.00 C ATOM 834 O ILE A 49 1.211 -8.363 2.642 1.00 0.00 O ATOM 835 CB ILE A 49 -0.885 -8.524 0.686 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.702 -7.046 1.081 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.254 -8.691 0.014 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.532 -6.742 2.305 1.00 0.00 C ATOM 0 H ILE A 49 -2.674 -8.732 2.644 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.459 -10.442 1.559 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.078 -8.793 0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.349 -6.840 1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.001 -6.399 0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.319 -8.028 -0.849 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.376 -9.724 -0.312 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.041 -8.439 0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.401 -5.696 2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.583 -6.931 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.212 -7.379 3.129 1.00 0.00 H new ATOM 850 N ARG A 50 0.011 -9.387 4.182 1.00 0.00 N ATOM 851 CA ARG A 50 0.958 -9.060 5.297 1.00 0.00 C ATOM 852 C ARG A 50 1.731 -7.780 5.040 1.00 0.00 C ATOM 853 O ARG A 50 2.886 -7.658 5.398 1.00 0.00 O ATOM 854 CB ARG A 50 1.928 -10.214 5.449 1.00 0.00 C ATOM 855 CG ARG A 50 1.159 -11.500 5.169 1.00 0.00 C ATOM 856 CD ARG A 50 1.521 -12.570 6.204 1.00 0.00 C ATOM 857 NE ARG A 50 1.709 -13.891 5.529 1.00 0.00 N ATOM 858 CZ ARG A 50 0.879 -14.300 4.606 1.00 0.00 C ATOM 859 NH1 ARG A 50 -0.184 -13.603 4.318 1.00 0.00 N ATOM 860 NH2 ARG A 50 1.103 -15.428 3.988 1.00 0.00 N ATOM 0 H ARG A 50 -0.805 -9.927 4.471 1.00 0.00 H new ATOM 0 HA ARG A 50 0.378 -8.908 6.207 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.762 -10.107 4.755 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.349 -10.231 6.454 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.087 -11.305 5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.391 -11.860 4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.434 -12.287 6.728 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.733 -12.644 6.954 1.00 0.00 H new ATOM 0 HE ARG A 50 2.497 -14.482 5.793 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.373 -12.732 4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.827 -13.929 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.923 -15.986 4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.458 -15.751 3.267 1.00 0.00 H new ATOM 874 N LEU A 51 1.104 -6.822 4.460 1.00 0.00 N ATOM 875 CA LEU A 51 1.818 -5.531 4.224 1.00 0.00 C ATOM 876 C LEU A 51 1.951 -4.807 5.564 1.00 0.00 C ATOM 877 O LEU A 51 1.985 -3.599 5.641 1.00 0.00 O ATOM 878 CB LEU A 51 1.075 -4.651 3.216 1.00 0.00 C ATOM 879 CG LEU A 51 1.907 -4.514 1.942 1.00 0.00 C ATOM 880 CD1 LEU A 51 1.170 -3.607 0.960 1.00 0.00 C ATOM 881 CD2 LEU A 51 3.266 -3.899 2.282 1.00 0.00 C ATOM 0 H LEU A 51 0.138 -6.859 4.136 1.00 0.00 H new ATOM 0 HA LEU A 51 2.802 -5.738 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.104 -5.088 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.886 -3.668 3.646 1.00 0.00 H new ATOM 0 HG LEU A 51 2.058 -5.496 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.758 -3.504 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.200 -4.043 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.025 -2.625 1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.859 -3.802 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.119 -2.915 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.790 -4.542 2.989 1.00 0.00 H new ATOM 893 N THR A 52 2.048 -5.575 6.612 1.00 0.00 N ATOM 894 CA THR A 52 2.206 -5.031 7.988 1.00 0.00 C ATOM 895 C THR A 52 1.103 -4.025 8.339 1.00 0.00 C ATOM 896 O THR A 52 0.570 -3.358 7.478 1.00 0.00 O ATOM 897 CB THR A 52 3.543 -4.347 8.115 1.00 0.00 C ATOM 898 OG1 THR A 52 3.953 -3.854 6.847 1.00 0.00 O ATOM 899 CG2 THR A 52 4.578 -5.343 8.625 1.00 0.00 C ATOM 0 H THR A 52 2.023 -6.594 6.568 1.00 0.00 H new ATOM 0 HA THR A 52 2.136 -5.871 8.679 1.00 0.00 H new ATOM 0 HB THR A 52 3.455 -3.517 8.816 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.884 -3.553 6.899 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.545 -4.848 8.717 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.270 -5.721 9.600 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.661 -6.173 7.924 1.00 0.00 H new ATOM 907 N PRO A 53 0.791 -3.968 9.618 1.00 0.00 N ATOM 908 CA PRO A 53 -0.276 -3.041 10.068 1.00 0.00 C ATOM 909 C PRO A 53 0.128 -1.581 9.889 1.00 0.00 C ATOM 910 O PRO A 53 -0.182 -0.970 8.887 1.00 0.00 O ATOM 911 CB PRO A 53 -0.513 -3.358 11.547 1.00 0.00 C ATOM 912 CG PRO A 53 0.424 -4.512 11.929 1.00 0.00 C ATOM 913 CD PRO A 53 1.196 -4.925 10.674 1.00 0.00 C ATOM 0 HA PRO A 53 -1.180 -3.177 9.474 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.313 -2.482 12.164 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.553 -3.637 11.717 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.112 -4.201 12.715 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.147 -5.354 12.320 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.272 -4.886 10.846 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.956 -5.949 10.387 1.00 0.00 H new ATOM 921 N THR A 54 0.798 -1.001 10.851 1.00 0.00 N ATOM 922 CA THR A 54 1.184 0.420 10.710 1.00 0.00 C ATOM 923 C THR A 54 1.551 0.665 9.251 1.00 0.00 C ATOM 924 O THR A 54 1.027 1.551 8.606 1.00 0.00 O ATOM 925 CB THR A 54 2.371 0.709 11.615 1.00 0.00 C ATOM 926 OG1 THR A 54 1.971 0.571 12.972 1.00 0.00 O ATOM 927 CG2 THR A 54 2.852 2.133 11.365 1.00 0.00 C ATOM 0 H THR A 54 1.089 -1.452 11.719 1.00 0.00 H new ATOM 0 HA THR A 54 0.364 1.078 10.998 1.00 0.00 H new ATOM 0 HB THR A 54 3.179 0.008 11.404 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.734 0.755 13.558 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.704 2.348 12.011 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.152 2.238 10.322 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.045 2.833 11.583 1.00 0.00 H new ATOM 935 N GLN A 55 2.414 -0.150 8.715 1.00 0.00 N ATOM 936 CA GLN A 55 2.780 -0.004 7.283 1.00 0.00 C ATOM 937 C GLN A 55 1.491 0.200 6.490 1.00 0.00 C ATOM 938 O GLN A 55 1.274 1.222 5.870 1.00 0.00 O ATOM 939 CB GLN A 55 3.452 -1.292 6.816 1.00 0.00 C ATOM 940 CG GLN A 55 3.756 -1.206 5.321 1.00 0.00 C ATOM 941 CD GLN A 55 5.225 -1.559 5.075 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.538 -2.330 4.071 1.00 0.00 O flip ATOM 943 NE2 GLN A 55 6.095 -1.129 5.806 1.00 0.00 N flip ATOM 0 H GLN A 55 2.881 -0.911 9.208 1.00 0.00 H new ATOM 0 HA GLN A 55 3.457 0.838 7.138 1.00 0.00 H new ATOM 0 HB2 GLN A 55 4.374 -1.455 7.375 1.00 0.00 H new ATOM 0 HB3 GLN A 55 2.803 -2.145 7.016 1.00 0.00 H new ATOM 0 HG2 GLN A 55 3.110 -1.888 4.768 1.00 0.00 H new ATOM 0 HG3 GLN A 55 3.547 -0.201 4.954 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.849 -0.526 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 55 7.071 -1.371 5.635 1.00 0.00 H new ATOM 952 N VAL A 56 0.626 -0.775 6.535 1.00 0.00 N ATOM 953 CA VAL A 56 -0.675 -0.675 5.820 1.00 0.00 C ATOM 954 C VAL A 56 -1.312 0.675 6.136 1.00 0.00 C ATOM 955 O VAL A 56 -1.686 1.426 5.258 1.00 0.00 O ATOM 956 CB VAL A 56 -1.590 -1.792 6.326 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.037 -1.508 5.949 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.163 -3.121 5.720 1.00 0.00 C ATOM 0 H VAL A 56 0.768 -1.648 7.044 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.526 -0.767 4.744 1.00 0.00 H new ATOM 0 HB VAL A 56 -1.510 -1.840 7.412 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.674 -2.313 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.351 -0.564 6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -3.124 -1.443 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.817 -3.913 6.083 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.231 -3.064 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.135 -3.339 6.009 1.00 0.00 H new ATOM 968 N LYS A 57 -1.436 0.979 7.395 1.00 0.00 N ATOM 969 CA LYS A 57 -2.049 2.269 7.809 1.00 0.00 C ATOM 970 C LYS A 57 -1.341 3.435 7.116 1.00 0.00 C ATOM 971 O LYS A 57 -1.967 4.377 6.675 1.00 0.00 O ATOM 972 CB LYS A 57 -1.898 2.418 9.321 1.00 0.00 C ATOM 973 CG LYS A 57 -2.995 3.334 9.865 1.00 0.00 C ATOM 974 CD LYS A 57 -2.454 4.125 11.059 1.00 0.00 C ATOM 975 CE LYS A 57 -1.630 3.199 11.958 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.897 3.528 13.387 1.00 0.00 N ATOM 0 H LYS A 57 -1.135 0.381 8.165 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.102 2.277 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -1.958 1.440 9.799 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.917 2.830 9.559 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.333 4.017 9.086 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.860 2.743 10.168 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.837 4.953 10.710 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.279 4.558 11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.887 2.158 11.759 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.568 3.313 11.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.338 2.899 13.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.631 4.516 13.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.909 3.398 13.590 1.00 0.00 H new ATOM 990 N ILE A 58 -0.039 3.395 7.043 1.00 0.00 N ATOM 991 CA ILE A 58 0.701 4.521 6.405 1.00 0.00 C ATOM 992 C ILE A 58 0.502 4.511 4.881 1.00 0.00 C ATOM 993 O ILE A 58 0.313 5.548 4.277 1.00 0.00 O ATOM 994 CB ILE A 58 2.194 4.412 6.731 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.403 4.317 8.250 1.00 0.00 C ATOM 996 CG2 ILE A 58 2.918 5.651 6.202 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.321 5.108 8.993 1.00 0.00 C ATOM 0 H ILE A 58 0.543 2.635 7.396 1.00 0.00 H new ATOM 0 HA ILE A 58 0.309 5.458 6.800 1.00 0.00 H new ATOM 0 HB ILE A 58 2.594 3.514 6.260 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.377 3.273 8.562 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.388 4.703 8.512 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.981 5.577 6.432 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.784 5.717 5.122 1.00 0.00 H new ATOM 0 HG23 ILE A 58 2.506 6.543 6.674 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.486 5.029 10.068 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.367 6.155 8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.340 4.703 8.746 1.00 0.00 H new ATOM 1009 N TRP A 59 0.543 3.367 4.245 1.00 0.00 N ATOM 1010 CA TRP A 59 0.355 3.351 2.765 1.00 0.00 C ATOM 1011 C TRP A 59 -0.933 4.099 2.416 1.00 0.00 C ATOM 1012 O TRP A 59 -1.007 4.803 1.428 1.00 0.00 O ATOM 1013 CB TRP A 59 0.258 1.910 2.256 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.248 1.924 0.847 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.516 2.097 -0.257 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.616 1.773 0.376 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.301 2.064 -1.375 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.625 1.866 -1.034 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.836 1.568 1.035 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.810 1.759 -1.766 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.031 1.460 0.307 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -4.020 1.556 -1.092 1.00 0.00 C ATOM 0 H TRP A 59 0.696 2.457 4.680 1.00 0.00 H new ATOM 0 HA TRP A 59 1.209 3.835 2.292 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.235 1.428 2.300 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.412 1.331 2.891 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.587 2.238 -0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.034 2.173 -2.332 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.857 1.493 2.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.793 1.832 -2.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.964 1.302 0.827 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.942 1.474 -1.648 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.951 3.956 3.223 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.234 4.661 2.941 1.00 0.00 C ATOM 1035 C PHE A 60 -2.998 6.172 2.969 1.00 0.00 C ATOM 1036 O PHE A 60 -3.558 6.915 2.187 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.266 4.292 4.011 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.070 3.104 3.543 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.573 1.810 3.730 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.304 3.296 2.914 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.309 0.707 3.287 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.043 2.191 2.473 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.545 0.897 2.659 1.00 0.00 C ATOM 0 H PHE A 60 -1.949 3.381 4.065 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.604 4.364 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.765 4.059 4.950 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.925 5.138 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.620 1.663 4.217 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.687 4.295 2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.924 -0.292 3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -7.997 2.338 1.989 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.114 0.045 2.318 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.172 6.629 3.868 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.894 8.090 3.958 1.00 0.00 C ATOM 1055 C GLN A 61 -1.442 8.614 2.593 1.00 0.00 C ATOM 1056 O GLN A 61 -1.781 9.712 2.196 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.787 8.326 4.989 1.00 0.00 C ATOM 1058 CG GLN A 61 -0.631 9.826 5.243 1.00 0.00 C ATOM 1059 CD GLN A 61 -0.306 10.059 6.719 1.00 0.00 C ATOM 1060 OE1 GLN A 61 0.639 10.750 7.045 1.00 0.00 O ATOM 1061 NE2 GLN A 61 -1.054 9.505 7.634 1.00 0.00 N ATOM 0 H GLN A 61 -1.676 6.052 4.547 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.799 8.617 4.261 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.028 7.813 5.920 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.153 7.908 4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.163 10.232 4.616 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.549 10.349 4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.847 8.925 7.362 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -0.845 9.652 8.621 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.672 7.842 1.874 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.190 8.301 0.539 1.00 0.00 C ATOM 1072 C ASN A 62 -1.363 8.384 -0.447 1.00 0.00 C ATOM 1073 O ASN A 62 -1.514 9.355 -1.160 1.00 0.00 O ATOM 1074 CB ASN A 62 0.852 7.311 0.009 1.00 0.00 C ATOM 1075 CG ASN A 62 2.196 8.025 -0.159 1.00 0.00 C ATOM 1076 OD1 ASN A 62 2.559 8.858 0.647 1.00 0.00 O ATOM 1077 ND2 ASN A 62 2.955 7.733 -1.181 1.00 0.00 N ATOM 0 H ASN A 62 -0.356 6.913 2.153 1.00 0.00 H new ATOM 0 HA ASN A 62 0.257 9.290 0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 62 0.957 6.473 0.698 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.525 6.899 -0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.852 8.204 -1.302 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.651 7.034 -1.859 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.189 7.373 -0.501 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.339 7.402 -1.452 1.00 0.00 C ATOM 1086 C HIS A 63 -4.458 8.282 -0.889 1.00 0.00 C ATOM 1087 O HIS A 63 -5.092 9.026 -1.611 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.864 5.981 -1.660 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.470 5.495 -3.028 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -4.075 5.967 -4.183 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -2.531 4.583 -3.443 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -3.497 5.345 -5.227 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.550 4.490 -4.831 1.00 0.00 N ATOM 0 H HIS A 63 -2.118 6.531 0.070 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.006 7.812 -2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.459 5.317 -0.896 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.949 5.964 -1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -1.877 4.023 -2.791 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.766 5.516 -6.259 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -1.966 3.896 -5.420 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.711 8.201 0.389 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.794 9.032 0.989 1.00 0.00 C ATOM 1103 C ARG A 64 -5.857 10.383 0.271 1.00 0.00 C ATOM 1104 O ARG A 64 -6.901 10.809 -0.172 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.506 9.253 2.475 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.453 10.321 3.026 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.900 9.923 2.730 1.00 0.00 C ATOM 1108 NE ARG A 64 -8.824 10.783 3.523 1.00 0.00 N ATOM 1109 CZ ARG A 64 -10.090 10.839 3.211 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -10.544 10.141 2.206 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -10.901 11.592 3.904 1.00 0.00 N ATOM 0 H ARG A 64 -4.215 7.596 1.043 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.749 8.519 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.635 8.320 3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.470 9.564 2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.308 10.431 4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.231 11.287 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.108 10.032 1.666 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.058 8.874 2.980 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.467 11.327 4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.910 9.553 1.666 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.533 10.184 1.961 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -10.545 12.137 4.689 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.890 11.636 3.660 1.00 0.00 H new ATOM 1125 N TYR A 65 -4.745 11.060 0.162 1.00 0.00 N ATOM 1126 CA TYR A 65 -4.736 12.388 -0.526 1.00 0.00 C ATOM 1127 C TYR A 65 -5.009 12.216 -2.025 1.00 0.00 C ATOM 1128 O TYR A 65 -5.753 12.975 -2.614 1.00 0.00 O ATOM 1129 CB TYR A 65 -3.372 13.052 -0.330 1.00 0.00 C ATOM 1130 CG TYR A 65 -3.546 14.549 -0.244 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -4.001 15.134 0.945 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -3.253 15.353 -1.351 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -4.163 16.523 1.024 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -3.416 16.741 -1.272 1.00 0.00 C ATOM 1135 CZ TYR A 65 -3.870 17.326 -0.085 1.00 0.00 C ATOM 1136 OH TYR A 65 -4.031 18.694 -0.005 1.00 0.00 O ATOM 0 H TYR A 65 -3.841 10.752 0.519 1.00 0.00 H new ATOM 0 HA TYR A 65 -5.518 13.013 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.901 12.678 0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.711 12.799 -1.159 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.227 14.514 1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.901 14.902 -2.267 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -4.514 16.975 1.940 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -3.191 17.361 -2.128 1.00 0.00 H new ATOM 0 HH TYR A 65 -3.783 19.103 -0.860 1.00 0.00 H new ATOM 1146 N LYS A 66 -4.411 11.241 -2.658 1.00 0.00 N ATOM 1147 CA LYS A 66 -4.655 11.055 -4.116 1.00 0.00 C ATOM 1148 C LYS A 66 -5.998 10.353 -4.334 1.00 0.00 C ATOM 1149 O LYS A 66 -6.769 10.735 -5.193 1.00 0.00 O ATOM 1150 CB LYS A 66 -3.532 10.215 -4.723 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.333 11.114 -5.024 1.00 0.00 C ATOM 1152 CD LYS A 66 -1.108 10.248 -5.309 1.00 0.00 C ATOM 1153 CE LYS A 66 -1.313 9.486 -6.618 1.00 0.00 C ATOM 1154 NZ LYS A 66 -0.021 9.403 -7.354 1.00 0.00 N ATOM 0 H LYS A 66 -3.770 10.572 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 66 -4.679 12.031 -4.601 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.242 9.422 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -3.877 9.732 -5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.549 11.751 -5.881 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.137 11.773 -4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.216 10.872 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.947 9.547 -4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.691 8.485 -6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.061 9.990 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.161 8.884 -8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 0.322 10.362 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 0.680 8.904 -6.770 1.00 0.00 H new ATOM 1168 N THR A 67 -6.295 9.334 -3.569 1.00 0.00 N ATOM 1169 CA THR A 67 -7.597 8.634 -3.751 1.00 0.00 C ATOM 1170 C THR A 67 -8.691 9.683 -3.948 1.00 0.00 C ATOM 1171 O THR A 67 -9.784 9.387 -4.387 1.00 0.00 O ATOM 1172 CB THR A 67 -7.906 7.795 -2.507 1.00 0.00 C ATOM 1173 OG1 THR A 67 -7.283 8.382 -1.373 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.378 6.374 -2.703 1.00 0.00 C ATOM 0 H THR A 67 -5.696 8.960 -2.833 1.00 0.00 H new ATOM 0 HA THR A 67 -7.550 7.977 -4.620 1.00 0.00 H new ATOM 0 HB THR A 67 -8.984 7.761 -2.352 1.00 0.00 H new ATOM 0 HG1 THR A 67 -7.502 9.337 -1.337 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.599 5.778 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.858 5.924 -3.572 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.300 6.405 -2.860 1.00 0.00 H new