USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 612 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 Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 45 SER OG : rot 52:sc= 0.0167 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.289 USER MOD Single : A 67 HIS :FLIP no HD1:sc= -0.285 F(o=-0.86,f=-0.29) USER MOD Single : A 74 SER OG : rot 180:sc= -1.73! USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 80 MET CE :methyl -106:sc= -3.49! (180deg=-5.99!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 84 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.058) USER MOD Single : A 90 HIS :FLIP no HD1:sc= -1.43 F(o=-2,f=-1.4) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 102 HIS :FLIP no HD1:sc= -0.53 F(o=-2.3,f=-0.53) USER MOD Single : A 107 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.4) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 113 GLN : amide:sc=-0.000597 K(o=-0.0006,f=-1.1) USER MOD Single : A 117 ASN : amide:sc= -0.011 X(o=-0.011,f=-0.12) USER MOD Single : A 119 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 301 N VAL A 32 -3.242 6.492 -5.520 1.00 0.00 N ATOM 302 CA VAL A 32 -1.859 6.049 -5.464 1.00 0.00 C ATOM 303 C VAL A 32 -1.812 4.601 -4.971 1.00 0.00 C ATOM 304 O VAL A 32 -1.514 3.689 -5.741 1.00 0.00 O ATOM 305 CB VAL A 32 -1.038 7.004 -4.595 1.00 0.00 C ATOM 306 CG1 VAL A 32 0.425 6.564 -4.529 1.00 0.00 C ATOM 307 CG2 VAL A 32 -1.156 8.443 -5.100 1.00 0.00 C ATOM 0 HA VAL A 32 -1.411 6.069 -6.457 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.444 6.970 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.986 7.260 -3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.485 5.563 -4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.848 6.555 -5.534 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.563 9.101 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.789 8.500 -6.125 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.200 8.754 -5.071 1.00 0.00 H new ATOM 317 N GLU A 33 -2.110 4.436 -3.691 1.00 0.00 N ATOM 318 CA GLU A 33 -2.105 3.115 -3.086 1.00 0.00 C ATOM 319 C GLU A 33 -2.703 2.087 -4.050 1.00 0.00 C ATOM 320 O GLU A 33 -2.117 1.031 -4.278 1.00 0.00 O ATOM 321 CB GLU A 33 -2.857 3.119 -1.753 1.00 0.00 C ATOM 322 CG GLU A 33 -3.290 1.704 -1.364 1.00 0.00 C ATOM 323 CD GLU A 33 -4.776 1.485 -1.656 1.00 0.00 C ATOM 324 OE1 GLU A 33 -5.317 2.271 -2.463 1.00 0.00 O ATOM 325 OE2 GLU A 33 -5.336 0.536 -1.067 1.00 0.00 O ATOM 0 H GLU A 33 -2.357 5.195 -3.056 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.072 2.835 -2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.220 3.536 -0.973 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.733 3.764 -1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.696 0.974 -1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.096 1.539 -0.304 1.00 0.00 H new ATOM 332 N ALA A 34 -3.863 2.434 -4.589 1.00 0.00 N ATOM 333 CA ALA A 34 -4.546 1.556 -5.522 1.00 0.00 C ATOM 334 C ALA A 34 -3.528 0.967 -6.501 1.00 0.00 C ATOM 335 O ALA A 34 -3.344 -0.248 -6.556 1.00 0.00 O ATOM 336 CB ALA A 34 -5.658 2.331 -6.233 1.00 0.00 C ATOM 0 H ALA A 34 -4.346 3.311 -4.397 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.014 0.725 -4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.171 1.672 -6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.371 2.703 -5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.226 3.172 -6.776 1.00 0.00 H new ATOM 342 N ALA A 35 -2.893 1.857 -7.251 1.00 0.00 N ATOM 343 CA ALA A 35 -1.898 1.441 -8.225 1.00 0.00 C ATOM 344 C ALA A 35 -0.828 0.599 -7.527 1.00 0.00 C ATOM 345 O ALA A 35 -0.461 -0.471 -8.011 1.00 0.00 O ATOM 346 CB ALA A 35 -1.312 2.674 -8.914 1.00 0.00 C ATOM 0 H ALA A 35 -3.048 2.864 -7.203 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.353 0.821 -8.998 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.566 2.362 -9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.108 3.221 -9.419 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.844 3.319 -8.170 1.00 0.00 H new ATOM 352 N ILE A 36 -0.358 1.113 -6.400 1.00 0.00 N ATOM 353 CA ILE A 36 0.662 0.421 -5.630 1.00 0.00 C ATOM 354 C ILE A 36 0.248 -1.039 -5.438 1.00 0.00 C ATOM 355 O ILE A 36 0.978 -1.951 -5.824 1.00 0.00 O ATOM 356 CB ILE A 36 0.937 1.160 -4.319 1.00 0.00 C ATOM 357 CG1 ILE A 36 1.391 2.597 -4.584 1.00 0.00 C ATOM 358 CG2 ILE A 36 1.941 0.392 -3.457 1.00 0.00 C ATOM 359 CD1 ILE A 36 1.743 3.311 -3.278 1.00 0.00 C ATOM 0 H ILE A 36 -0.665 2.000 -6.001 1.00 0.00 H new ATOM 0 HA ILE A 36 1.609 0.415 -6.170 1.00 0.00 H new ATOM 0 HB ILE A 36 0.005 1.215 -3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.258 2.592 -5.245 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.600 3.143 -5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.119 0.939 -2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.541 -0.595 -3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.880 0.284 -4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.062 4.330 -3.495 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.867 3.336 -2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.550 2.777 -2.777 1.00 0.00 H new ATOM 371 N ARG A 37 -0.922 -1.215 -4.841 1.00 0.00 N ATOM 372 CA ARG A 37 -1.442 -2.549 -4.593 1.00 0.00 C ATOM 373 C ARG A 37 -1.676 -3.282 -5.916 1.00 0.00 C ATOM 374 O ARG A 37 -1.053 -4.310 -6.178 1.00 0.00 O ATOM 375 CB ARG A 37 -2.755 -2.491 -3.811 1.00 0.00 C ATOM 376 CG ARG A 37 -3.129 -3.871 -3.265 1.00 0.00 C ATOM 377 CD ARG A 37 -4.611 -4.171 -3.501 1.00 0.00 C ATOM 378 NE ARG A 37 -4.990 -5.425 -2.813 1.00 0.00 N ATOM 379 CZ ARG A 37 -6.251 -5.858 -2.680 1.00 0.00 C ATOM 380 NH1 ARG A 37 -7.262 -5.141 -3.187 1.00 0.00 N ATOM 381 NH2 ARG A 37 -6.500 -7.008 -2.039 1.00 0.00 N ATOM 0 H ARG A 37 -1.524 -0.456 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.703 -3.088 -4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.661 -1.783 -2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.552 -2.124 -4.458 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.518 -4.634 -3.747 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.911 -3.915 -2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.221 -3.346 -3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.807 -4.259 -4.570 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.244 -5.996 -2.415 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.072 -4.265 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.222 -5.471 -3.086 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.730 -7.554 -1.652 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.460 -7.338 -1.938 1.00 0.00 H new ATOM 395 N ALA A 38 -2.574 -2.725 -6.714 1.00 0.00 N ATOM 396 CA ALA A 38 -2.898 -3.313 -8.002 1.00 0.00 C ATOM 397 C ALA A 38 -1.612 -3.800 -8.673 1.00 0.00 C ATOM 398 O ALA A 38 -1.607 -4.837 -9.335 1.00 0.00 O ATOM 399 CB ALA A 38 -3.649 -2.289 -8.856 1.00 0.00 C ATOM 0 H ALA A 38 -3.088 -1.872 -6.493 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.552 -4.176 -7.877 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.892 -2.730 -9.823 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.568 -1.997 -8.349 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.022 -1.410 -9.006 1.00 0.00 H new ATOM 405 N LYS A 39 -0.552 -3.028 -8.479 1.00 0.00 N ATOM 406 CA LYS A 39 0.737 -3.368 -9.057 1.00 0.00 C ATOM 407 C LYS A 39 1.292 -4.611 -8.359 1.00 0.00 C ATOM 408 O LYS A 39 1.350 -5.687 -8.952 1.00 0.00 O ATOM 409 CB LYS A 39 1.680 -2.164 -9.010 1.00 0.00 C ATOM 410 CG LYS A 39 1.280 -1.114 -10.049 1.00 0.00 C ATOM 411 CD LYS A 39 2.313 -1.035 -11.174 1.00 0.00 C ATOM 412 CE LYS A 39 1.853 -0.077 -12.275 1.00 0.00 C ATOM 413 NZ LYS A 39 1.559 -0.822 -13.520 1.00 0.00 N ATOM 0 H LYS A 39 -0.560 -2.169 -7.930 1.00 0.00 H new ATOM 0 HA LYS A 39 0.627 -3.617 -10.113 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.661 -1.721 -8.014 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.703 -2.491 -9.194 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.303 -1.362 -10.464 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.185 -0.140 -9.569 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.269 -0.700 -10.772 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.474 -2.028 -11.595 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.964 0.462 -11.948 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.626 0.668 -12.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.248 -0.157 -14.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.416 -1.317 -13.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.806 -1.516 -13.340 1.00 0.00 H new ATOM 427 N LEU A 40 1.686 -4.422 -7.108 1.00 0.00 N ATOM 428 CA LEU A 40 2.235 -5.514 -6.323 1.00 0.00 C ATOM 429 C LEU A 40 1.324 -6.737 -6.452 1.00 0.00 C ATOM 430 O LEU A 40 1.770 -7.869 -6.271 1.00 0.00 O ATOM 431 CB LEU A 40 2.467 -5.071 -4.877 1.00 0.00 C ATOM 432 CG LEU A 40 3.465 -3.928 -4.677 1.00 0.00 C ATOM 433 CD1 LEU A 40 3.487 -3.468 -3.218 1.00 0.00 C ATOM 434 CD2 LEU A 40 4.856 -4.322 -5.176 1.00 0.00 C ATOM 0 H LEU A 40 1.636 -3.528 -6.619 1.00 0.00 H new ATOM 0 HA LEU A 40 3.214 -5.803 -6.705 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.510 -4.769 -4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.812 -5.932 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 40 3.137 -3.079 -5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.204 -2.655 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.495 -3.119 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.778 -4.301 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.546 -3.492 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.207 -5.193 -4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.807 -4.561 -6.238 1.00 0.00 H new ATOM 446 N GLU A 41 0.065 -6.468 -6.765 1.00 0.00 N ATOM 447 CA GLU A 41 -0.911 -7.532 -6.921 1.00 0.00 C ATOM 448 C GLU A 41 -0.529 -8.435 -8.095 1.00 0.00 C ATOM 449 O GLU A 41 -0.614 -9.658 -7.996 1.00 0.00 O ATOM 450 CB GLU A 41 -2.319 -6.961 -7.103 1.00 0.00 C ATOM 451 CG GLU A 41 -3.036 -6.829 -5.758 1.00 0.00 C ATOM 452 CD GLU A 41 -4.526 -6.546 -5.956 1.00 0.00 C ATOM 453 OE1 GLU A 41 -4.828 -5.606 -6.722 1.00 0.00 O ATOM 454 OE2 GLU A 41 -5.330 -7.276 -5.336 1.00 0.00 O ATOM 0 H GLU A 41 -0.301 -5.528 -6.915 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.913 -8.133 -6.012 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.260 -5.985 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.895 -7.608 -7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.910 -7.746 -5.183 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.583 -6.025 -5.178 1.00 0.00 H new ATOM 461 N GLN A 42 -0.117 -7.797 -9.181 1.00 0.00 N ATOM 462 CA GLN A 42 0.279 -8.528 -10.373 1.00 0.00 C ATOM 463 C GLN A 42 1.802 -8.525 -10.517 1.00 0.00 C ATOM 464 O GLN A 42 2.343 -9.139 -11.435 1.00 0.00 O ATOM 465 CB GLN A 42 -0.391 -7.946 -11.620 1.00 0.00 C ATOM 466 CG GLN A 42 0.006 -6.482 -11.823 1.00 0.00 C ATOM 467 CD GLN A 42 -0.511 -5.955 -13.162 1.00 0.00 C ATOM 468 OE1 GLN A 42 -1.551 -6.357 -13.658 1.00 0.00 O ATOM 469 NE2 GLN A 42 0.270 -5.033 -13.719 1.00 0.00 N ATOM 0 H GLN A 42 -0.049 -6.782 -9.260 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.054 -9.561 -10.270 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.106 -8.529 -12.496 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.474 -8.023 -11.525 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -0.395 -5.877 -11.010 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.091 -6.387 -11.785 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.128 -4.741 -13.251 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.011 -4.618 -14.614 1.00 0.00 H new ATOM 478 N ALA A 43 2.450 -7.828 -9.595 1.00 0.00 N ATOM 479 CA ALA A 43 3.900 -7.737 -9.607 1.00 0.00 C ATOM 480 C ALA A 43 4.480 -8.781 -8.650 1.00 0.00 C ATOM 481 O ALA A 43 5.591 -9.266 -8.855 1.00 0.00 O ATOM 482 CB ALA A 43 4.326 -6.313 -9.245 1.00 0.00 C ATOM 0 H ALA A 43 1.997 -7.321 -8.835 1.00 0.00 H new ATOM 0 HA ALA A 43 4.290 -7.950 -10.603 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.414 -6.245 -9.254 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.913 -5.614 -9.972 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.955 -6.064 -8.251 1.00 0.00 H new ATOM 488 N LEU A 44 3.701 -9.095 -7.625 1.00 0.00 N ATOM 489 CA LEU A 44 4.124 -10.071 -6.636 1.00 0.00 C ATOM 490 C LEU A 44 3.059 -11.164 -6.517 1.00 0.00 C ATOM 491 O LEU A 44 3.384 -12.349 -6.462 1.00 0.00 O ATOM 492 CB LEU A 44 4.449 -9.383 -5.309 1.00 0.00 C ATOM 493 CG LEU A 44 5.630 -8.410 -5.330 1.00 0.00 C ATOM 494 CD1 LEU A 44 5.684 -7.585 -4.043 1.00 0.00 C ATOM 495 CD2 LEU A 44 6.944 -9.148 -5.593 1.00 0.00 C ATOM 0 H LEU A 44 2.780 -8.691 -7.458 1.00 0.00 H new ATOM 0 HA LEU A 44 5.047 -10.557 -6.951 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.563 -8.841 -4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.651 -10.152 -4.563 1.00 0.00 H new ATOM 0 HG LEU A 44 5.482 -7.712 -6.154 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.532 -6.902 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.762 -7.013 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.796 -8.252 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.767 -8.433 -5.603 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.112 -9.884 -4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.891 -9.653 -6.557 1.00 0.00 H new ATOM 507 N SER A 45 1.809 -10.726 -6.480 1.00 0.00 N ATOM 508 CA SER A 45 0.695 -11.651 -6.369 1.00 0.00 C ATOM 509 C SER A 45 0.798 -12.439 -5.062 1.00 0.00 C ATOM 510 O SER A 45 0.857 -13.668 -5.076 1.00 0.00 O ATOM 511 CB SER A 45 0.651 -12.608 -7.563 1.00 0.00 C ATOM 512 OG SER A 45 -0.676 -12.800 -8.045 1.00 0.00 O ATOM 0 H SER A 45 1.543 -9.742 -6.525 1.00 0.00 H new ATOM 0 HA SER A 45 -0.229 -11.073 -6.367 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.275 -12.215 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.074 -13.570 -7.272 1.00 0.00 H new ATOM 0 HG SER A 45 -1.095 -11.929 -8.205 1.00 0.00 H new ATOM 518 N PRO A 46 0.817 -11.680 -3.933 1.00 0.00 N ATOM 519 CA PRO A 46 0.911 -12.295 -2.620 1.00 0.00 C ATOM 520 C PRO A 46 -0.421 -12.928 -2.213 1.00 0.00 C ATOM 521 O PRO A 46 -1.378 -12.919 -2.986 1.00 0.00 O ATOM 522 CB PRO A 46 1.344 -11.172 -1.691 1.00 0.00 C ATOM 523 CG PRO A 46 1.025 -9.879 -2.424 1.00 0.00 C ATOM 524 CD PRO A 46 0.749 -10.223 -3.878 1.00 0.00 C ATOM 0 HA PRO A 46 1.626 -13.117 -2.591 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.812 -11.224 -0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.408 -11.241 -1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.160 -9.390 -1.977 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.859 -9.182 -2.349 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.230 -9.860 -4.192 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.485 -9.767 -4.540 1.00 0.00 H new ATOM 532 N GLU A 47 -0.440 -13.462 -1.001 1.00 0.00 N ATOM 533 CA GLU A 47 -1.639 -14.098 -0.482 1.00 0.00 C ATOM 534 C GLU A 47 -2.430 -13.115 0.381 1.00 0.00 C ATOM 535 O GLU A 47 -3.634 -13.281 0.573 1.00 0.00 O ATOM 536 CB GLU A 47 -1.291 -15.363 0.306 1.00 0.00 C ATOM 537 CG GLU A 47 -0.535 -16.365 -0.570 1.00 0.00 C ATOM 538 CD GLU A 47 -1.450 -17.512 -1.005 1.00 0.00 C ATOM 539 OE1 GLU A 47 -1.658 -18.419 -0.171 1.00 0.00 O ATOM 540 OE2 GLU A 47 -1.920 -17.455 -2.162 1.00 0.00 O ATOM 0 H GLU A 47 0.356 -13.467 -0.363 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.263 -14.395 -1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.683 -15.101 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.204 -15.822 0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.138 -15.858 -1.449 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.318 -16.764 -0.020 1.00 0.00 H new ATOM 547 N VAL A 48 -1.723 -12.112 0.880 1.00 0.00 N ATOM 548 CA VAL A 48 -2.344 -11.101 1.719 1.00 0.00 C ATOM 549 C VAL A 48 -1.710 -9.740 1.425 1.00 0.00 C ATOM 550 O VAL A 48 -0.570 -9.486 1.811 1.00 0.00 O ATOM 551 CB VAL A 48 -2.238 -11.505 3.191 1.00 0.00 C ATOM 552 CG1 VAL A 48 -3.017 -10.536 4.082 1.00 0.00 C ATOM 553 CG2 VAL A 48 -2.712 -12.945 3.400 1.00 0.00 C ATOM 0 H VAL A 48 -0.725 -11.978 0.719 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.407 -11.019 1.494 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.188 -11.454 3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.926 -10.845 5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.613 -9.530 3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.068 -10.541 3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.626 -13.207 4.455 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.752 -13.035 3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.095 -13.621 2.807 1.00 0.00 H new ATOM 563 N LEU A 49 -2.477 -8.900 0.744 1.00 0.00 N ATOM 564 CA LEU A 49 -2.004 -7.572 0.394 1.00 0.00 C ATOM 565 C LEU A 49 -2.932 -6.525 1.014 1.00 0.00 C ATOM 566 O LEU A 49 -4.022 -6.275 0.501 1.00 0.00 O ATOM 567 CB LEU A 49 -1.854 -7.439 -1.122 1.00 0.00 C ATOM 568 CG LEU A 49 -0.469 -7.026 -1.625 1.00 0.00 C ATOM 569 CD1 LEU A 49 -0.311 -7.337 -3.115 1.00 0.00 C ATOM 570 CD2 LEU A 49 -0.189 -5.554 -1.314 1.00 0.00 C ATOM 0 H LEU A 49 -3.422 -9.114 0.426 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.009 -7.401 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.115 -8.394 -1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.580 -6.708 -1.476 1.00 0.00 H new ATOM 0 HG LEU A 49 0.277 -7.615 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.682 -7.034 -3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.437 -8.407 -3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.065 -6.792 -3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.802 -5.286 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.938 -4.930 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.231 -5.395 -0.236 1.00 0.00 H new ATOM 582 N GLU A 50 -2.467 -5.942 2.109 1.00 0.00 N ATOM 583 CA GLU A 50 -3.241 -4.929 2.805 1.00 0.00 C ATOM 584 C GLU A 50 -2.475 -3.605 2.838 1.00 0.00 C ATOM 585 O GLU A 50 -1.333 -3.556 3.293 1.00 0.00 O ATOM 586 CB GLU A 50 -3.603 -5.389 4.218 1.00 0.00 C ATOM 587 CG GLU A 50 -4.794 -6.349 4.195 1.00 0.00 C ATOM 588 CD GLU A 50 -6.108 -5.598 4.414 1.00 0.00 C ATOM 589 OE1 GLU A 50 -6.311 -4.589 3.705 1.00 0.00 O ATOM 590 OE2 GLU A 50 -6.881 -6.049 5.287 1.00 0.00 O ATOM 0 H GLU A 50 -1.563 -6.152 2.532 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.172 -4.774 2.260 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.744 -5.880 4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.841 -4.523 4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.825 -6.873 3.239 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.670 -7.106 4.969 1.00 0.00 H new ATOM 597 N LEU A 51 -3.134 -2.564 2.350 1.00 0.00 N ATOM 598 CA LEU A 51 -2.529 -1.243 2.318 1.00 0.00 C ATOM 599 C LEU A 51 -3.425 -0.258 3.072 1.00 0.00 C ATOM 600 O LEU A 51 -4.649 -0.352 3.006 1.00 0.00 O ATOM 601 CB LEU A 51 -2.231 -0.825 0.877 1.00 0.00 C ATOM 602 CG LEU A 51 -0.999 0.060 0.676 1.00 0.00 C ATOM 603 CD1 LEU A 51 -0.614 0.137 -0.802 1.00 0.00 C ATOM 604 CD2 LEU A 51 -1.215 1.447 1.285 1.00 0.00 C ATOM 0 H LEU A 51 -4.081 -2.609 1.974 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.566 -1.253 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.108 -1.726 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.101 -0.297 0.486 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.161 -0.396 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.264 0.772 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.389 -0.863 -1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.442 0.557 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.325 2.056 1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.070 1.925 0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.404 1.350 2.354 1.00 0.00 H new ATOM 616 N ARG A 52 -2.779 0.664 3.771 1.00 0.00 N ATOM 617 CA ARG A 52 -3.502 1.665 4.536 1.00 0.00 C ATOM 618 C ARG A 52 -2.654 2.929 4.692 1.00 0.00 C ATOM 619 O ARG A 52 -1.426 2.867 4.642 1.00 0.00 O ATOM 620 CB ARG A 52 -3.875 1.136 5.922 1.00 0.00 C ATOM 621 CG ARG A 52 -5.347 1.412 6.237 1.00 0.00 C ATOM 622 CD ARG A 52 -6.232 0.250 5.781 1.00 0.00 C ATOM 623 NE ARG A 52 -6.315 -0.772 6.847 1.00 0.00 N ATOM 624 CZ ARG A 52 -7.201 -1.777 6.857 1.00 0.00 C ATOM 625 NH1 ARG A 52 -8.085 -1.901 5.857 1.00 0.00 N ATOM 626 NH2 ARG A 52 -7.203 -2.659 7.866 1.00 0.00 N ATOM 0 H ARG A 52 -1.763 0.739 3.823 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.416 1.901 3.991 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.684 0.064 5.969 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.244 1.606 6.676 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.470 1.569 7.309 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.663 2.330 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.230 0.616 5.538 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.825 -0.193 4.872 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.656 -0.708 7.623 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -8.083 -1.230 5.089 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -8.760 -2.666 5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.530 -2.565 8.627 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -7.878 -3.424 7.873 1.00 0.00 H new ATOM 794 N THR A 66 2.172 10.256 1.982 1.00 0.00 N ATOM 795 CA THR A 66 3.581 9.924 2.095 1.00 0.00 C ATOM 796 C THR A 66 3.772 8.711 3.009 1.00 0.00 C ATOM 797 O THR A 66 4.310 7.689 2.586 1.00 0.00 O ATOM 798 CB THR A 66 4.324 11.171 2.578 1.00 0.00 C ATOM 799 OG1 THR A 66 3.810 11.397 3.887 1.00 0.00 O ATOM 800 CG2 THR A 66 3.927 12.427 1.799 1.00 0.00 C ATOM 0 HA THR A 66 3.997 9.634 1.130 1.00 0.00 H new ATOM 0 HB THR A 66 5.398 11.011 2.486 1.00 0.00 H new ATOM 0 HG1 THR A 66 4.239 12.188 4.275 1.00 0.00 H new ATOM 0 HG21 THR A 66 4.483 13.283 2.181 1.00 0.00 H new ATOM 0 HG22 THR A 66 4.157 12.288 0.743 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.858 12.606 1.918 1.00 0.00 H new ATOM 808 N HIS A 67 3.319 8.865 4.244 1.00 0.00 N ATOM 809 CA HIS A 67 3.433 7.796 5.222 1.00 0.00 C ATOM 810 C HIS A 67 2.390 6.717 4.925 1.00 0.00 C ATOM 811 O HIS A 67 1.206 6.898 5.205 1.00 0.00 O ATOM 812 CB HIS A 67 3.327 8.347 6.645 1.00 0.00 C ATOM 813 CG HIS A 67 4.595 8.208 7.453 1.00 0.00 C ATOM 814 ND1 HIS A 67 5.854 7.840 7.080 1.00 0.00 N flip ATOM 815 CD2 HIS A 67 4.649 8.461 8.813 1.00 0.00 C flip ATOM 816 CE1 HIS A 67 6.635 7.868 8.153 1.00 0.00 C flip ATOM 817 NE2 HIS A 67 5.889 8.252 9.228 1.00 0.00 N flip ATOM 0 H HIS A 67 2.872 9.714 4.590 1.00 0.00 H new ATOM 0 HA HIS A 67 4.417 7.333 5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 67 3.053 9.401 6.596 1.00 0.00 H new ATOM 0 HB3 HIS A 67 2.519 7.831 7.164 1.00 0.00 H new ATOM 0 HD2 HIS A 67 3.821 8.775 9.431 1.00 0.00 H new ATOM 0 HE1 HIS A 67 7.687 7.627 8.172 1.00 0.00 H new ATOM 0 HE2 HIS A 67 6.227 8.359 10.184 1.00 0.00 H new ATOM 825 N PHE A 68 2.867 5.617 4.361 1.00 0.00 N ATOM 826 CA PHE A 68 1.991 4.508 4.023 1.00 0.00 C ATOM 827 C PHE A 68 2.416 3.232 4.753 1.00 0.00 C ATOM 828 O PHE A 68 3.531 3.146 5.264 1.00 0.00 O ATOM 829 CB PHE A 68 2.115 4.284 2.515 1.00 0.00 C ATOM 830 CG PHE A 68 0.939 4.836 1.706 1.00 0.00 C ATOM 831 CD1 PHE A 68 -0.336 4.526 2.062 1.00 0.00 C ATOM 832 CD2 PHE A 68 1.170 5.636 0.631 1.00 0.00 C ATOM 833 CE1 PHE A 68 -1.427 5.038 1.311 1.00 0.00 C ATOM 834 CE2 PHE A 68 0.079 6.149 -0.120 1.00 0.00 C ATOM 835 CZ PHE A 68 -1.197 5.839 0.236 1.00 0.00 C ATOM 0 H PHE A 68 3.849 5.470 4.129 1.00 0.00 H new ATOM 0 HA PHE A 68 0.967 4.739 4.317 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.035 4.750 2.163 1.00 0.00 H new ATOM 0 HB3 PHE A 68 2.205 3.215 2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.519 3.890 2.916 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.183 5.881 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.440 4.791 1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 68 0.262 6.785 -0.973 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.027 6.229 -0.335 1.00 0.00 H new ATOM 845 N ARG A 69 1.503 2.271 4.778 1.00 0.00 N ATOM 846 CA ARG A 69 1.769 1.003 5.436 1.00 0.00 C ATOM 847 C ARG A 69 1.097 -0.141 4.675 1.00 0.00 C ATOM 848 O ARG A 69 -0.107 -0.356 4.806 1.00 0.00 O ATOM 849 CB ARG A 69 1.261 1.015 6.879 1.00 0.00 C ATOM 850 CG ARG A 69 1.986 -0.035 7.724 1.00 0.00 C ATOM 851 CD ARG A 69 1.939 0.330 9.209 1.00 0.00 C ATOM 852 NE ARG A 69 3.300 0.653 9.694 1.00 0.00 N ATOM 853 CZ ARG A 69 4.199 -0.264 10.074 1.00 0.00 C ATOM 854 NH1 ARG A 69 3.888 -1.567 10.029 1.00 0.00 N ATOM 855 NH2 ARG A 69 5.410 0.121 10.500 1.00 0.00 N ATOM 0 H ARG A 69 0.579 2.345 4.353 1.00 0.00 H new ATOM 0 HA ARG A 69 2.849 0.853 5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.411 2.003 7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.189 0.821 6.892 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.526 -1.011 7.571 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.023 -0.117 7.398 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.278 1.183 9.362 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.527 -0.500 9.783 1.00 0.00 H new ATOM 0 HE ARG A 69 3.570 1.635 9.742 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.966 -1.860 9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 69 4.573 -2.265 10.318 1.00 0.00 H new ATOM 0 HH21 ARG A 69 5.647 1.112 10.535 1.00 0.00 H new ATOM 0 HH22 ARG A 69 6.095 -0.577 10.789 1.00 0.00 H new ATOM 869 N VAL A 70 1.904 -0.846 3.895 1.00 0.00 N ATOM 870 CA VAL A 70 1.402 -1.963 3.113 1.00 0.00 C ATOM 871 C VAL A 70 1.836 -3.275 3.769 1.00 0.00 C ATOM 872 O VAL A 70 2.885 -3.336 4.409 1.00 0.00 O ATOM 873 CB VAL A 70 1.869 -1.837 1.662 1.00 0.00 C ATOM 874 CG1 VAL A 70 3.262 -2.444 1.480 1.00 0.00 C ATOM 875 CG2 VAL A 70 0.863 -2.478 0.704 1.00 0.00 C ATOM 0 H VAL A 70 2.902 -0.665 3.788 1.00 0.00 H new ATOM 0 HA VAL A 70 0.312 -1.955 3.092 1.00 0.00 H new ATOM 0 HB VAL A 70 1.931 -0.776 1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 70 3.571 -2.341 0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 70 3.972 -1.923 2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 70 3.237 -3.500 1.748 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.219 -2.374 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.754 -3.535 0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -0.102 -1.982 0.804 1.00 0.00 H new ATOM 885 N ALA A 71 1.007 -4.292 3.589 1.00 0.00 N ATOM 886 CA ALA A 71 1.292 -5.600 4.155 1.00 0.00 C ATOM 887 C ALA A 71 1.241 -6.653 3.047 1.00 0.00 C ATOM 888 O ALA A 71 0.163 -7.100 2.659 1.00 0.00 O ATOM 889 CB ALA A 71 0.301 -5.894 5.284 1.00 0.00 C ATOM 0 H ALA A 71 0.137 -4.237 3.059 1.00 0.00 H new ATOM 0 HA ALA A 71 2.293 -5.622 4.585 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.514 -6.875 5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.397 -5.134 6.059 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.715 -5.883 4.889 1.00 0.00 H new ATOM 895 N VAL A 72 2.422 -7.019 2.568 1.00 0.00 N ATOM 896 CA VAL A 72 2.526 -8.011 1.512 1.00 0.00 C ATOM 897 C VAL A 72 2.826 -9.378 2.130 1.00 0.00 C ATOM 898 O VAL A 72 3.599 -9.476 3.082 1.00 0.00 O ATOM 899 CB VAL A 72 3.574 -7.575 0.486 1.00 0.00 C ATOM 900 CG1 VAL A 72 4.980 -7.610 1.090 1.00 0.00 C ATOM 901 CG2 VAL A 72 3.498 -8.437 -0.776 1.00 0.00 C ATOM 0 H VAL A 72 3.314 -6.646 2.892 1.00 0.00 H new ATOM 0 HA VAL A 72 1.582 -8.098 0.975 1.00 0.00 H new ATOM 0 HB VAL A 72 3.357 -6.545 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 72 5.706 -7.296 0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.026 -6.935 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 72 5.211 -8.624 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 72 4.253 -8.106 -1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.677 -9.480 -0.515 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.509 -8.340 -1.224 1.00 0.00 H new ATOM 911 N VAL A 73 2.199 -10.399 1.564 1.00 0.00 N ATOM 912 CA VAL A 73 2.390 -11.755 2.047 1.00 0.00 C ATOM 913 C VAL A 73 2.589 -12.694 0.855 1.00 0.00 C ATOM 914 O VAL A 73 1.619 -13.177 0.273 1.00 0.00 O ATOM 915 CB VAL A 73 1.215 -12.163 2.939 1.00 0.00 C ATOM 916 CG1 VAL A 73 1.352 -13.616 3.396 1.00 0.00 C ATOM 917 CG2 VAL A 73 1.085 -11.221 4.138 1.00 0.00 C ATOM 0 H VAL A 73 1.558 -10.314 0.775 1.00 0.00 H new ATOM 0 HA VAL A 73 3.287 -11.818 2.663 1.00 0.00 H new ATOM 0 HB VAL A 73 0.302 -12.083 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.504 -13.880 4.028 1.00 0.00 H new ATOM 0 HG12 VAL A 73 1.373 -14.271 2.525 1.00 0.00 H new ATOM 0 HG13 VAL A 73 2.277 -13.734 3.961 1.00 0.00 H new ATOM 0 HG21 VAL A 73 0.243 -11.533 4.756 1.00 0.00 H new ATOM 0 HG22 VAL A 73 2.001 -11.255 4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 73 0.919 -10.203 3.785 1.00 0.00 H new ATOM 927 N SER A 74 3.852 -12.923 0.528 1.00 0.00 N ATOM 928 CA SER A 74 4.191 -13.795 -0.583 1.00 0.00 C ATOM 929 C SER A 74 5.405 -14.654 -0.224 1.00 0.00 C ATOM 930 O SER A 74 6.174 -14.305 0.670 1.00 0.00 O ATOM 931 CB SER A 74 4.469 -12.987 -1.852 1.00 0.00 C ATOM 932 OG SER A 74 3.688 -13.439 -2.955 1.00 0.00 O ATOM 0 H SER A 74 4.653 -12.520 1.013 1.00 0.00 H new ATOM 0 HA SER A 74 3.339 -14.446 -0.778 1.00 0.00 H new ATOM 0 HB2 SER A 74 4.257 -11.934 -1.665 1.00 0.00 H new ATOM 0 HB3 SER A 74 5.527 -13.059 -2.103 1.00 0.00 H new ATOM 0 HG SER A 74 3.893 -12.897 -3.745 1.00 0.00 H new ATOM 938 N SER A 75 5.539 -15.762 -0.939 1.00 0.00 N ATOM 939 CA SER A 75 6.646 -16.673 -0.707 1.00 0.00 C ATOM 940 C SER A 75 7.915 -16.136 -1.373 1.00 0.00 C ATOM 941 O SER A 75 8.957 -16.788 -1.347 1.00 0.00 O ATOM 942 CB SER A 75 6.325 -18.075 -1.229 1.00 0.00 C ATOM 943 OG SER A 75 6.438 -18.155 -2.647 1.00 0.00 O ATOM 0 H SER A 75 4.899 -16.049 -1.679 1.00 0.00 H new ATOM 0 HA SER A 75 6.810 -16.744 0.368 1.00 0.00 H new ATOM 0 HB2 SER A 75 7.001 -18.796 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 75 5.314 -18.351 -0.930 1.00 0.00 H new ATOM 0 HG SER A 75 6.227 -19.066 -2.941 1.00 0.00 H new ATOM 949 N ARG A 76 7.783 -14.953 -1.955 1.00 0.00 N ATOM 950 CA ARG A 76 8.906 -14.321 -2.628 1.00 0.00 C ATOM 951 C ARG A 76 9.997 -13.964 -1.617 1.00 0.00 C ATOM 952 O ARG A 76 11.184 -14.141 -1.891 1.00 0.00 O ATOM 953 CB ARG A 76 8.465 -13.053 -3.362 1.00 0.00 C ATOM 954 CG ARG A 76 7.774 -13.396 -4.683 1.00 0.00 C ATOM 955 CD ARG A 76 8.727 -13.207 -5.865 1.00 0.00 C ATOM 956 NE ARG A 76 9.904 -14.090 -5.713 1.00 0.00 N ATOM 957 CZ ARG A 76 11.108 -13.836 -6.245 1.00 0.00 C ATOM 958 NH1 ARG A 76 11.300 -12.724 -6.967 1.00 0.00 N ATOM 959 NH2 ARG A 76 12.119 -14.695 -6.054 1.00 0.00 N ATOM 0 H ARG A 76 6.916 -14.416 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 76 9.299 -15.030 -3.356 1.00 0.00 H new ATOM 0 HB2 ARG A 76 7.786 -12.481 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.331 -12.420 -3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.422 -14.427 -4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 76 6.896 -12.763 -4.814 1.00 0.00 H new ATOM 0 HD2 ARG A 76 8.211 -13.433 -6.798 1.00 0.00 H new ATOM 0 HD3 ARG A 76 9.048 -12.167 -5.921 1.00 0.00 H new ATOM 0 HE ARG A 76 9.793 -14.946 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 76 10.530 -12.071 -7.112 1.00 0.00 H new ATOM 0 HH12 ARG A 76 12.216 -12.531 -7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 76 11.972 -15.541 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 76 13.035 -14.502 -6.459 1.00 0.00 H new ATOM 973 N PHE A 77 9.558 -13.469 -0.470 1.00 0.00 N ATOM 974 CA PHE A 77 10.483 -13.085 0.583 1.00 0.00 C ATOM 975 C PHE A 77 10.753 -14.257 1.529 1.00 0.00 C ATOM 976 O PHE A 77 10.796 -14.080 2.746 1.00 0.00 O ATOM 977 CB PHE A 77 9.821 -11.952 1.370 1.00 0.00 C ATOM 978 CG PHE A 77 8.990 -10.999 0.508 1.00 0.00 C ATOM 979 CD1 PHE A 77 9.581 -10.303 -0.500 1.00 0.00 C ATOM 980 CD2 PHE A 77 7.660 -10.849 0.749 1.00 0.00 C ATOM 981 CE1 PHE A 77 8.810 -9.419 -1.299 1.00 0.00 C ATOM 982 CE2 PHE A 77 6.889 -9.964 -0.050 1.00 0.00 C ATOM 983 CZ PHE A 77 7.480 -9.268 -1.058 1.00 0.00 C ATOM 0 H PHE A 77 8.573 -13.325 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 77 11.434 -12.776 0.148 1.00 0.00 H new ATOM 0 HB2 PHE A 77 9.180 -12.384 2.138 1.00 0.00 H new ATOM 0 HB3 PHE A 77 10.594 -11.380 1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 77 10.637 -10.423 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 77 7.190 -11.403 1.548 1.00 0.00 H new ATOM 0 HE1 PHE A 77 9.280 -8.866 -2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 77 5.833 -9.844 0.143 1.00 0.00 H new ATOM 0 HZ PHE A 77 6.894 -8.596 -1.667 1.00 0.00 H new ATOM 993 N GLU A 78 10.927 -15.428 0.935 1.00 0.00 N ATOM 994 CA GLU A 78 11.192 -16.629 1.709 1.00 0.00 C ATOM 995 C GLU A 78 12.697 -16.808 1.913 1.00 0.00 C ATOM 996 O GLU A 78 13.358 -17.485 1.125 1.00 0.00 O ATOM 997 CB GLU A 78 10.578 -17.860 1.039 1.00 0.00 C ATOM 998 CG GLU A 78 9.238 -18.223 1.681 1.00 0.00 C ATOM 999 CD GLU A 78 9.297 -19.610 2.326 1.00 0.00 C ATOM 1000 OE1 GLU A 78 10.327 -19.889 2.978 1.00 0.00 O ATOM 1001 OE2 GLU A 78 8.312 -20.359 2.152 1.00 0.00 O ATOM 0 H GLU A 78 10.890 -15.571 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 78 10.724 -16.518 2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 78 10.435 -17.666 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.264 -18.703 1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 78 8.978 -17.479 2.434 1.00 0.00 H new ATOM 0 HG3 GLU A 78 8.452 -18.202 0.927 1.00 0.00 H new ATOM 1008 N GLY A 79 13.197 -16.191 2.973 1.00 0.00 N ATOM 1009 CA GLY A 79 14.612 -16.274 3.290 1.00 0.00 C ATOM 1010 C GLY A 79 15.349 -15.008 2.846 1.00 0.00 C ATOM 1011 O GLY A 79 16.275 -14.557 3.518 1.00 0.00 O ATOM 0 H GLY A 79 12.647 -15.631 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 79 14.740 -16.416 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 79 15.048 -17.144 2.799 1.00 0.00 H new ATOM 1015 N MET A 80 14.909 -14.472 1.717 1.00 0.00 N ATOM 1016 CA MET A 80 15.515 -13.267 1.176 1.00 0.00 C ATOM 1017 C MET A 80 15.807 -12.254 2.284 1.00 0.00 C ATOM 1018 O MET A 80 15.262 -12.355 3.382 1.00 0.00 O ATOM 1019 CB MET A 80 14.573 -12.640 0.146 1.00 0.00 C ATOM 1020 CG MET A 80 14.563 -13.449 -1.152 1.00 0.00 C ATOM 1021 SD MET A 80 15.215 -12.464 -2.490 1.00 0.00 S ATOM 1022 CE MET A 80 13.961 -11.198 -2.583 1.00 0.00 C ATOM 0 H MET A 80 14.141 -14.850 1.162 1.00 0.00 H new ATOM 0 HA MET A 80 16.458 -13.539 0.702 1.00 0.00 H new ATOM 0 HB2 MET A 80 13.564 -12.589 0.555 1.00 0.00 H new ATOM 0 HB3 MET A 80 14.885 -11.616 -0.062 1.00 0.00 H new ATOM 0 HG2 MET A 80 15.159 -14.353 -1.031 1.00 0.00 H new ATOM 0 HG3 MET A 80 13.546 -13.766 -1.385 1.00 0.00 H new ATOM 0 HE1 MET A 80 13.341 -11.364 -3.464 1.00 0.00 H new ATOM 0 HE2 MET A 80 13.339 -11.236 -1.689 1.00 0.00 H new ATOM 0 HE3 MET A 80 14.436 -10.220 -2.653 1.00 0.00 H new ATOM 1032 N SER A 81 16.667 -11.300 1.959 1.00 0.00 N ATOM 1033 CA SER A 81 17.039 -10.270 2.913 1.00 0.00 C ATOM 1034 C SER A 81 15.846 -9.348 3.179 1.00 0.00 C ATOM 1035 O SER A 81 14.902 -9.307 2.393 1.00 0.00 O ATOM 1036 CB SER A 81 18.235 -9.458 2.411 1.00 0.00 C ATOM 1037 OG SER A 81 19.433 -9.786 3.108 1.00 0.00 O ATOM 0 H SER A 81 17.117 -11.219 1.047 1.00 0.00 H new ATOM 0 HA SER A 81 17.330 -10.756 3.844 1.00 0.00 H new ATOM 0 HB2 SER A 81 18.374 -9.639 1.345 1.00 0.00 H new ATOM 0 HB3 SER A 81 18.026 -8.395 2.529 1.00 0.00 H new ATOM 0 HG SER A 81 20.173 -9.248 2.757 1.00 0.00 H new ATOM 1043 N PRO A 82 15.932 -8.613 4.320 1.00 0.00 N ATOM 1044 CA PRO A 82 14.871 -7.694 4.699 1.00 0.00 C ATOM 1045 C PRO A 82 14.908 -6.429 3.839 1.00 0.00 C ATOM 1046 O PRO A 82 13.885 -5.772 3.651 1.00 0.00 O ATOM 1047 CB PRO A 82 15.101 -7.416 6.175 1.00 0.00 C ATOM 1048 CG PRO A 82 16.541 -7.815 6.456 1.00 0.00 C ATOM 1049 CD PRO A 82 17.035 -8.635 5.275 1.00 0.00 C ATOM 0 HA PRO A 82 13.876 -8.109 4.536 1.00 0.00 H new ATOM 0 HB2 PRO A 82 14.936 -6.363 6.404 1.00 0.00 H new ATOM 0 HB3 PRO A 82 14.409 -7.989 6.793 1.00 0.00 H new ATOM 0 HG2 PRO A 82 17.163 -6.930 6.593 1.00 0.00 H new ATOM 0 HG3 PRO A 82 16.604 -8.395 7.377 1.00 0.00 H new ATOM 0 HD2 PRO A 82 17.939 -8.205 4.845 1.00 0.00 H new ATOM 0 HD3 PRO A 82 17.278 -9.654 5.575 1.00 0.00 H new ATOM 1057 N LEU A 83 16.097 -6.126 3.340 1.00 0.00 N ATOM 1058 CA LEU A 83 16.280 -4.951 2.505 1.00 0.00 C ATOM 1059 C LEU A 83 15.839 -5.273 1.075 1.00 0.00 C ATOM 1060 O LEU A 83 15.004 -4.572 0.507 1.00 0.00 O ATOM 1061 CB LEU A 83 17.720 -4.443 2.604 1.00 0.00 C ATOM 1062 CG LEU A 83 18.010 -3.470 3.749 1.00 0.00 C ATOM 1063 CD1 LEU A 83 19.516 -3.271 3.931 1.00 0.00 C ATOM 1064 CD2 LEU A 83 17.278 -2.143 3.540 1.00 0.00 C ATOM 0 H LEU A 83 16.943 -6.673 3.498 1.00 0.00 H new ATOM 0 HA LEU A 83 15.652 -4.132 2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 83 18.382 -5.303 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 83 17.978 -3.955 1.664 1.00 0.00 H new ATOM 0 HG LEU A 83 17.629 -3.906 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 83 19.695 -2.575 4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 83 19.985 -4.228 4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 83 19.943 -2.867 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 83 17.501 -1.470 4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 83 17.607 -1.690 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 83 16.204 -2.323 3.498 1.00 0.00 H new ATOM 1076 N GLN A 84 16.420 -6.335 0.536 1.00 0.00 N ATOM 1077 CA GLN A 84 16.097 -6.758 -0.816 1.00 0.00 C ATOM 1078 C GLN A 84 14.580 -6.823 -1.004 1.00 0.00 C ATOM 1079 O GLN A 84 14.073 -6.529 -2.086 1.00 0.00 O ATOM 1080 CB GLN A 84 16.747 -8.106 -1.139 1.00 0.00 C ATOM 1081 CG GLN A 84 18.243 -7.940 -1.418 1.00 0.00 C ATOM 1082 CD GLN A 84 18.803 -9.162 -2.148 1.00 0.00 C ATOM 1083 OE1 GLN A 84 19.489 -9.996 -1.581 1.00 0.00 O ATOM 1084 NE2 GLN A 84 18.472 -9.222 -3.435 1.00 0.00 N ATOM 0 H GLN A 84 17.112 -6.915 1.011 1.00 0.00 H new ATOM 0 HA GLN A 84 16.499 -6.021 -1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 84 16.603 -8.793 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 84 16.259 -8.551 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 84 18.407 -7.046 -2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 84 18.778 -7.796 -0.479 1.00 0.00 H new ATOM 0 HE21 GLN A 84 17.894 -8.490 -3.848 1.00 0.00 H new ATOM 0 HE22 GLN A 84 18.796 -10.000 -4.009 1.00 0.00 H new ATOM 1093 N ARG A 85 13.899 -7.208 0.064 1.00 0.00 N ATOM 1094 CA ARG A 85 12.451 -7.315 0.030 1.00 0.00 C ATOM 1095 C ARG A 85 11.833 -6.001 -0.453 1.00 0.00 C ATOM 1096 O ARG A 85 11.282 -5.937 -1.551 1.00 0.00 O ATOM 1097 CB ARG A 85 11.891 -7.655 1.413 1.00 0.00 C ATOM 1098 CG ARG A 85 11.958 -9.161 1.676 1.00 0.00 C ATOM 1099 CD ARG A 85 11.718 -9.470 3.156 1.00 0.00 C ATOM 1100 NE ARG A 85 12.514 -10.650 3.562 1.00 0.00 N ATOM 1101 CZ ARG A 85 12.604 -11.097 4.822 1.00 0.00 C ATOM 1102 NH1 ARG A 85 11.948 -10.467 5.805 1.00 0.00 N ATOM 1103 NH2 ARG A 85 13.349 -12.176 5.098 1.00 0.00 N ATOM 0 H ARG A 85 14.323 -7.450 0.959 1.00 0.00 H new ATOM 0 HA ARG A 85 12.194 -8.118 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 85 12.455 -7.123 2.179 1.00 0.00 H new ATOM 0 HB3 ARG A 85 10.858 -7.315 1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 85 11.212 -9.674 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 85 12.933 -9.544 1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 85 11.993 -8.609 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 85 10.659 -9.658 3.330 1.00 0.00 H new ATOM 0 HE ARG A 85 13.026 -11.154 2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 85 11.380 -9.647 5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 85 12.017 -10.808 6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 85 13.847 -12.657 4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 85 13.418 -12.517 6.057 1.00 0.00 H new ATOM 1117 N HIS A 86 11.946 -4.985 0.391 1.00 0.00 N ATOM 1118 CA HIS A 86 11.405 -3.677 0.063 1.00 0.00 C ATOM 1119 C HIS A 86 11.842 -3.280 -1.348 1.00 0.00 C ATOM 1120 O HIS A 86 11.035 -2.791 -2.137 1.00 0.00 O ATOM 1121 CB HIS A 86 11.804 -2.645 1.120 1.00 0.00 C ATOM 1122 CG HIS A 86 11.177 -2.877 2.473 1.00 0.00 C ATOM 1123 ND1 HIS A 86 10.914 -1.851 3.364 1.00 0.00 N ATOM 1124 CD2 HIS A 86 10.763 -4.028 3.078 1.00 0.00 C ATOM 1125 CE1 HIS A 86 10.367 -2.372 4.453 1.00 0.00 C ATOM 1126 NE2 HIS A 86 10.275 -3.721 4.274 1.00 0.00 N ATOM 0 H HIS A 86 12.404 -5.042 1.301 1.00 0.00 H new ATOM 0 HA HIS A 86 10.316 -3.717 0.070 1.00 0.00 H new ATOM 0 HB2 HIS A 86 12.889 -2.652 1.228 1.00 0.00 H new ATOM 0 HB3 HIS A 86 11.525 -1.652 0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 86 10.822 -5.020 2.656 1.00 0.00 H new ATOM 0 HE1 HIS A 86 10.050 -1.825 5.328 1.00 0.00 H new ATOM 0 HE2 HIS A 86 9.894 -4.385 4.948 1.00 0.00 H new ATOM 1134 N ARG A 87 13.118 -3.506 -1.624 1.00 0.00 N ATOM 1135 CA ARG A 87 13.672 -3.178 -2.926 1.00 0.00 C ATOM 1136 C ARG A 87 12.789 -3.748 -4.038 1.00 0.00 C ATOM 1137 O ARG A 87 12.403 -3.030 -4.959 1.00 0.00 O ATOM 1138 CB ARG A 87 15.091 -3.731 -3.077 1.00 0.00 C ATOM 1139 CG ARG A 87 15.758 -3.192 -4.344 1.00 0.00 C ATOM 1140 CD ARG A 87 16.842 -4.149 -4.843 1.00 0.00 C ATOM 1141 NE ARG A 87 18.075 -3.396 -5.161 1.00 0.00 N ATOM 1142 CZ ARG A 87 18.307 -2.795 -6.336 1.00 0.00 C ATOM 1143 NH1 ARG A 87 17.390 -2.857 -7.312 1.00 0.00 N ATOM 1144 NH2 ARG A 87 19.455 -2.134 -6.536 1.00 0.00 N ATOM 0 H ARG A 87 13.784 -3.913 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 87 13.707 -2.092 -3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.686 -3.459 -2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 87 15.059 -4.820 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 87 15.008 -3.050 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 87 16.196 -2.215 -4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 87 17.052 -4.902 -4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 87 16.491 -4.679 -5.729 1.00 0.00 H new ATOM 0 HE ARG A 87 18.794 -3.330 -4.440 1.00 0.00 H new ATOM 0 HH11 ARG A 87 16.517 -3.361 -7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 87 17.566 -2.400 -8.207 1.00 0.00 H new ATOM 0 HH21 ARG A 87 20.153 -2.088 -5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 87 19.631 -1.677 -7.431 1.00 0.00 H new ATOM 1158 N LEU A 88 12.494 -5.034 -3.914 1.00 0.00 N ATOM 1159 CA LEU A 88 11.663 -5.709 -4.897 1.00 0.00 C ATOM 1160 C LEU A 88 10.396 -4.887 -5.138 1.00 0.00 C ATOM 1161 O LEU A 88 9.999 -4.672 -6.283 1.00 0.00 O ATOM 1162 CB LEU A 88 11.388 -7.151 -4.466 1.00 0.00 C ATOM 1163 CG LEU A 88 12.022 -8.242 -5.331 1.00 0.00 C ATOM 1164 CD1 LEU A 88 13.088 -9.012 -4.548 1.00 0.00 C ATOM 1165 CD2 LEU A 88 10.954 -9.172 -5.911 1.00 0.00 C ATOM 0 H LEU A 88 12.815 -5.626 -3.148 1.00 0.00 H new ATOM 0 HA LEU A 88 12.184 -5.780 -5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 88 11.740 -7.277 -3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 88 10.309 -7.306 -4.454 1.00 0.00 H new ATOM 0 HG LEU A 88 12.523 -7.763 -6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 88 13.523 -9.782 -5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 88 13.869 -8.324 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 88 12.632 -9.479 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 88 11.432 -9.938 -6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 88 10.404 -9.646 -5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 88 10.264 -8.595 -6.527 1.00 0.00 H new ATOM 1177 N VAL A 89 9.796 -4.448 -4.041 1.00 0.00 N ATOM 1178 CA VAL A 89 8.581 -3.654 -4.119 1.00 0.00 C ATOM 1179 C VAL A 89 8.920 -2.265 -4.663 1.00 0.00 C ATOM 1180 O VAL A 89 8.343 -1.825 -5.656 1.00 0.00 O ATOM 1181 CB VAL A 89 7.896 -3.611 -2.752 1.00 0.00 C ATOM 1182 CG1 VAL A 89 6.802 -2.541 -2.721 1.00 0.00 C ATOM 1183 CG2 VAL A 89 7.333 -4.983 -2.377 1.00 0.00 C ATOM 0 H VAL A 89 10.128 -4.627 -3.093 1.00 0.00 H new ATOM 0 HA VAL A 89 7.870 -4.109 -4.809 1.00 0.00 H new ATOM 0 HB VAL A 89 8.647 -3.344 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 89 6.331 -2.531 -1.738 1.00 0.00 H new ATOM 0 HG12 VAL A 89 7.242 -1.564 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 89 6.053 -2.765 -3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 89 6.851 -4.924 -1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 89 6.602 -5.293 -3.124 1.00 0.00 H new ATOM 0 HG23 VAL A 89 8.144 -5.711 -2.339 1.00 0.00 H new ATOM 1193 N HIS A 90 9.854 -1.612 -3.988 1.00 0.00 N ATOM 1194 CA HIS A 90 10.277 -0.281 -4.391 1.00 0.00 C ATOM 1195 C HIS A 90 10.560 -0.266 -5.894 1.00 0.00 C ATOM 1196 O HIS A 90 10.157 0.660 -6.596 1.00 0.00 O ATOM 1197 CB HIS A 90 11.472 0.185 -3.557 1.00 0.00 C ATOM 1198 CG HIS A 90 11.111 0.624 -2.158 1.00 0.00 C ATOM 1199 ND1 HIS A 90 10.123 0.201 -1.318 1.00 0.00 N flip ATOM 1200 CD2 HIS A 90 11.803 1.613 -1.480 1.00 0.00 C flip ATOM 1201 CE1 HIS A 90 10.209 0.891 -0.187 1.00 0.00 C flip ATOM 1202 NE2 HIS A 90 11.250 1.767 -0.286 1.00 0.00 N flip ATOM 0 H HIS A 90 10.330 -1.980 -3.164 1.00 0.00 H new ATOM 0 HA HIS A 90 9.476 0.433 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 90 12.198 -0.626 -3.496 1.00 0.00 H new ATOM 0 HB3 HIS A 90 11.961 1.012 -4.072 1.00 0.00 H new ATOM 0 HD2 HIS A 90 12.650 2.165 -1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 90 9.562 0.777 0.670 1.00 0.00 H new ATOM 0 HE2 HIS A 90 11.550 2.425 0.433 1.00 0.00 H new ATOM 1210 N GLU A 91 11.253 -1.302 -6.343 1.00 0.00 N ATOM 1211 CA GLU A 91 11.595 -1.420 -7.751 1.00 0.00 C ATOM 1212 C GLU A 91 10.331 -1.365 -8.611 1.00 0.00 C ATOM 1213 O GLU A 91 10.295 -0.666 -9.623 1.00 0.00 O ATOM 1214 CB GLU A 91 12.385 -2.703 -8.017 1.00 0.00 C ATOM 1215 CG GLU A 91 13.835 -2.387 -8.390 1.00 0.00 C ATOM 1216 CD GLU A 91 14.334 -3.322 -9.493 1.00 0.00 C ATOM 1217 OE1 GLU A 91 13.479 -3.767 -10.289 1.00 0.00 O ATOM 1218 OE2 GLU A 91 15.558 -3.570 -9.516 1.00 0.00 O ATOM 0 H GLU A 91 11.587 -2.067 -5.757 1.00 0.00 H new ATOM 0 HA GLU A 91 12.231 -0.578 -8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 91 12.364 -3.338 -7.131 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.913 -3.265 -8.823 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.911 -1.352 -8.724 1.00 0.00 H new ATOM 0 HG3 GLU A 91 14.470 -2.486 -7.510 1.00 0.00 H new ATOM 1225 N ALA A 92 9.326 -2.110 -8.177 1.00 0.00 N ATOM 1226 CA ALA A 92 8.063 -2.155 -8.895 1.00 0.00 C ATOM 1227 C ALA A 92 7.427 -0.764 -8.888 1.00 0.00 C ATOM 1228 O ALA A 92 6.980 -0.277 -9.925 1.00 0.00 O ATOM 1229 CB ALA A 92 7.155 -3.214 -8.266 1.00 0.00 C ATOM 0 H ALA A 92 9.360 -2.688 -7.337 1.00 0.00 H new ATOM 0 HA ALA A 92 8.223 -2.439 -9.935 1.00 0.00 H new ATOM 0 HB1 ALA A 92 6.208 -3.248 -8.805 1.00 0.00 H new ATOM 0 HB2 ALA A 92 7.639 -4.189 -8.323 1.00 0.00 H new ATOM 0 HB3 ALA A 92 6.970 -2.961 -7.222 1.00 0.00 H new ATOM 1235 N LEU A 93 7.408 -0.163 -7.707 1.00 0.00 N ATOM 1236 CA LEU A 93 6.835 1.163 -7.551 1.00 0.00 C ATOM 1237 C LEU A 93 7.930 2.140 -7.121 1.00 0.00 C ATOM 1238 O LEU A 93 7.861 2.718 -6.037 1.00 0.00 O ATOM 1239 CB LEU A 93 5.639 1.121 -6.597 1.00 0.00 C ATOM 1240 CG LEU A 93 4.354 0.511 -7.160 1.00 0.00 C ATOM 1241 CD1 LEU A 93 3.961 1.179 -8.478 1.00 0.00 C ATOM 1242 CD2 LEU A 93 4.484 -1.007 -7.303 1.00 0.00 C ATOM 0 H LEU A 93 7.780 -0.570 -6.849 1.00 0.00 H new ATOM 0 HA LEU A 93 6.442 1.522 -8.502 1.00 0.00 H new ATOM 0 HB2 LEU A 93 5.927 0.557 -5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 93 5.423 2.139 -6.272 1.00 0.00 H new ATOM 0 HG LEU A 93 3.548 0.700 -6.451 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.044 0.726 -8.856 1.00 0.00 H new ATOM 0 HD12 LEU A 93 3.798 2.244 -8.312 1.00 0.00 H new ATOM 0 HD13 LEU A 93 4.760 1.044 -9.207 1.00 0.00 H new ATOM 0 HD21 LEU A 93 3.557 -1.415 -7.705 1.00 0.00 H new ATOM 0 HD22 LEU A 93 5.306 -1.240 -7.979 1.00 0.00 H new ATOM 0 HD23 LEU A 93 4.681 -1.449 -6.326 1.00 0.00 H new ATOM 1254 N SER A 94 8.916 2.295 -7.992 1.00 0.00 N ATOM 1255 CA SER A 94 10.025 3.193 -7.716 1.00 0.00 C ATOM 1256 C SER A 94 9.537 4.643 -7.716 1.00 0.00 C ATOM 1257 O SER A 94 9.879 5.417 -6.823 1.00 0.00 O ATOM 1258 CB SER A 94 11.148 3.011 -8.739 1.00 0.00 C ATOM 1259 OG SER A 94 12.262 3.857 -8.464 1.00 0.00 O ATOM 0 H SER A 94 8.970 1.814 -8.890 1.00 0.00 H new ATOM 0 HA SER A 94 10.424 2.951 -6.731 1.00 0.00 H new ATOM 0 HB2 SER A 94 11.474 1.971 -8.739 1.00 0.00 H new ATOM 0 HB3 SER A 94 10.767 3.226 -9.738 1.00 0.00 H new ATOM 0 HG SER A 94 12.958 3.710 -9.138 1.00 0.00 H new ATOM 1265 N GLU A 95 8.744 4.967 -8.727 1.00 0.00 N ATOM 1266 CA GLU A 95 8.206 6.311 -8.855 1.00 0.00 C ATOM 1267 C GLU A 95 7.411 6.685 -7.602 1.00 0.00 C ATOM 1268 O GLU A 95 7.480 7.821 -7.135 1.00 0.00 O ATOM 1269 CB GLU A 95 7.341 6.438 -10.111 1.00 0.00 C ATOM 1270 CG GLU A 95 8.179 6.887 -11.310 1.00 0.00 C ATOM 1271 CD GLU A 95 7.305 7.062 -12.554 1.00 0.00 C ATOM 1272 OE1 GLU A 95 6.869 6.021 -13.092 1.00 0.00 O ATOM 1273 OE2 GLU A 95 7.094 8.232 -12.939 1.00 0.00 O ATOM 0 H GLU A 95 8.461 4.322 -9.465 1.00 0.00 H new ATOM 0 HA GLU A 95 9.039 7.007 -8.955 1.00 0.00 H new ATOM 0 HB2 GLU A 95 6.869 5.480 -10.331 1.00 0.00 H new ATOM 0 HB3 GLU A 95 6.539 7.155 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 95 8.679 7.827 -11.077 1.00 0.00 H new ATOM 0 HG3 GLU A 95 8.959 6.152 -11.509 1.00 0.00 H new ATOM 1280 N GLU A 96 6.675 5.709 -7.093 1.00 0.00 N ATOM 1281 CA GLU A 96 5.868 5.921 -5.903 1.00 0.00 C ATOM 1282 C GLU A 96 6.748 6.392 -4.743 1.00 0.00 C ATOM 1283 O GLU A 96 6.496 7.443 -4.155 1.00 0.00 O ATOM 1284 CB GLU A 96 5.099 4.653 -5.529 1.00 0.00 C ATOM 1285 CG GLU A 96 4.159 4.229 -6.659 1.00 0.00 C ATOM 1286 CD GLU A 96 3.004 5.221 -6.814 1.00 0.00 C ATOM 1287 OE1 GLU A 96 3.279 6.340 -7.297 1.00 0.00 O ATOM 1288 OE2 GLU A 96 1.873 4.837 -6.445 1.00 0.00 O ATOM 0 H GLU A 96 6.620 4.768 -7.483 1.00 0.00 H new ATOM 0 HA GLU A 96 5.136 6.699 -6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 96 5.801 3.848 -5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.525 4.827 -4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 96 4.715 4.164 -7.594 1.00 0.00 H new ATOM 0 HG3 GLU A 96 3.763 3.234 -6.454 1.00 0.00 H new ATOM 1295 N LEU A 97 7.761 5.591 -4.447 1.00 0.00 N ATOM 1296 CA LEU A 97 8.679 5.912 -3.368 1.00 0.00 C ATOM 1297 C LEU A 97 9.515 7.131 -3.761 1.00 0.00 C ATOM 1298 O LEU A 97 9.917 7.916 -2.903 1.00 0.00 O ATOM 1299 CB LEU A 97 9.516 4.687 -2.994 1.00 0.00 C ATOM 1300 CG LEU A 97 8.852 3.686 -2.045 1.00 0.00 C ATOM 1301 CD1 LEU A 97 8.171 4.405 -0.879 1.00 0.00 C ATOM 1302 CD2 LEU A 97 7.884 2.774 -2.801 1.00 0.00 C ATOM 0 H LEU A 97 7.966 4.720 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 97 8.128 6.180 -2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 97 9.788 4.163 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.444 5.031 -2.537 1.00 0.00 H new ATOM 0 HG LEU A 97 9.629 3.050 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 97 7.707 3.671 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 97 8.913 4.976 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 97 7.407 5.081 -1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 97 7.426 2.072 -2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 97 7.108 3.378 -3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 97 8.428 2.221 -3.567 1.00 0.00 H new ATOM 1314 N ALA A 98 9.753 7.252 -5.059 1.00 0.00 N ATOM 1315 CA ALA A 98 10.534 8.363 -5.577 1.00 0.00 C ATOM 1316 C ALA A 98 9.603 9.351 -6.282 1.00 0.00 C ATOM 1317 O ALA A 98 9.577 9.417 -7.510 1.00 0.00 O ATOM 1318 CB ALA A 98 11.628 7.829 -6.504 1.00 0.00 C ATOM 0 H ALA A 98 9.419 6.599 -5.768 1.00 0.00 H new ATOM 0 HA ALA A 98 11.027 8.897 -4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 98 12.214 8.662 -6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 98 12.280 7.155 -5.948 1.00 0.00 H new ATOM 0 HB3 ALA A 98 11.171 7.289 -7.333 1.00 0.00 H new ATOM 1324 N GLY A 99 8.861 10.095 -5.475 1.00 0.00 N ATOM 1325 CA GLY A 99 7.931 11.077 -6.006 1.00 0.00 C ATOM 1326 C GLY A 99 6.880 11.458 -4.961 1.00 0.00 C ATOM 1327 O GLY A 99 7.110 12.343 -4.138 1.00 0.00 O ATOM 0 H GLY A 99 8.885 10.037 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 99 8.476 11.967 -6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 99 7.439 10.676 -6.892 1.00 0.00 H new ATOM 1331 N PRO A 100 5.719 10.754 -5.030 1.00 0.00 N ATOM 1332 CA PRO A 100 4.632 11.009 -4.101 1.00 0.00 C ATOM 1333 C PRO A 100 4.943 10.427 -2.720 1.00 0.00 C ATOM 1334 O PRO A 100 5.009 11.160 -1.734 1.00 0.00 O ATOM 1335 CB PRO A 100 3.406 10.383 -4.746 1.00 0.00 C ATOM 1336 CG PRO A 100 3.935 9.403 -5.781 1.00 0.00 C ATOM 1337 CD PRO A 100 5.411 9.699 -5.992 1.00 0.00 C ATOM 0 HA PRO A 100 4.473 12.073 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 100 2.791 9.874 -4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 100 2.779 11.143 -5.212 1.00 0.00 H new ATOM 0 HG2 PRO A 100 3.796 8.377 -5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 100 3.388 9.505 -6.718 1.00 0.00 H new ATOM 0 HD2 PRO A 100 6.021 8.813 -5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 100 5.607 10.025 -7.013 1.00 0.00 H new ATOM 1345 N VAL A 101 5.126 9.115 -2.694 1.00 0.00 N ATOM 1346 CA VAL A 101 5.428 8.427 -1.450 1.00 0.00 C ATOM 1347 C VAL A 101 6.898 8.653 -1.092 1.00 0.00 C ATOM 1348 O VAL A 101 7.785 8.404 -1.907 1.00 0.00 O ATOM 1349 CB VAL A 101 5.063 6.946 -1.570 1.00 0.00 C ATOM 1350 CG1 VAL A 101 5.100 6.260 -0.203 1.00 0.00 C ATOM 1351 CG2 VAL A 101 3.696 6.770 -2.235 1.00 0.00 C ATOM 0 H VAL A 101 5.071 8.510 -3.514 1.00 0.00 H new ATOM 0 HA VAL A 101 4.829 8.831 -0.634 1.00 0.00 H new ATOM 0 HB VAL A 101 5.808 6.468 -2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 101 4.837 5.208 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 101 6.103 6.340 0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 101 4.387 6.742 0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 101 3.461 5.708 -2.308 1.00 0.00 H new ATOM 0 HG22 VAL A 101 2.934 7.270 -1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 101 3.718 7.206 -3.234 1.00 0.00 H new ATOM 1361 N HIS A 102 7.111 9.122 0.129 1.00 0.00 N ATOM 1362 CA HIS A 102 8.459 9.384 0.605 1.00 0.00 C ATOM 1363 C HIS A 102 8.909 8.246 1.523 1.00 0.00 C ATOM 1364 O HIS A 102 9.989 7.686 1.340 1.00 0.00 O ATOM 1365 CB HIS A 102 8.540 10.756 1.278 1.00 0.00 C ATOM 1366 CG HIS A 102 8.126 11.902 0.387 1.00 0.00 C ATOM 1367 ND1 HIS A 102 7.539 11.907 -0.844 1.00 0.00 N flip ATOM 1368 CD2 HIS A 102 8.309 13.229 0.738 1.00 0.00 C flip ATOM 1369 CE1 HIS A 102 7.370 13.168 -1.224 1.00 0.00 C flip ATOM 1370 NE2 HIS A 102 7.848 13.989 -0.244 1.00 0.00 N flip ATOM 0 H HIS A 102 6.373 9.327 0.803 1.00 0.00 H new ATOM 0 HA HIS A 102 9.147 9.417 -0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 102 7.907 10.752 2.165 1.00 0.00 H new ATOM 0 HB3 HIS A 102 9.562 10.923 1.617 1.00 0.00 H new ATOM 0 HD2 HIS A 102 8.752 13.584 1.657 1.00 0.00 H new ATOM 0 HE1 HIS A 102 6.927 13.491 -2.155 1.00 0.00 H new ATOM 0 HE2 HIS A 102 7.850 15.009 -0.264 1.00 0.00 H new ATOM 1378 N ALA A 103 8.059 7.937 2.491 1.00 0.00 N ATOM 1379 CA ALA A 103 8.356 6.876 3.438 1.00 0.00 C ATOM 1380 C ALA A 103 7.135 5.964 3.574 1.00 0.00 C ATOM 1381 O ALA A 103 6.155 6.325 4.223 1.00 0.00 O ATOM 1382 CB ALA A 103 8.778 7.488 4.775 1.00 0.00 C ATOM 0 H ALA A 103 7.164 8.403 2.640 1.00 0.00 H new ATOM 0 HA ALA A 103 9.186 6.266 3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 103 9.001 6.692 5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 103 9.666 8.103 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 103 7.968 8.105 5.164 1.00 0.00 H new ATOM 1388 N LEU A 104 7.236 4.798 2.952 1.00 0.00 N ATOM 1389 CA LEU A 104 6.152 3.831 2.995 1.00 0.00 C ATOM 1390 C LEU A 104 6.622 2.577 3.735 1.00 0.00 C ATOM 1391 O LEU A 104 7.486 1.851 3.246 1.00 0.00 O ATOM 1392 CB LEU A 104 5.626 3.552 1.586 1.00 0.00 C ATOM 1393 CG LEU A 104 5.152 2.122 1.317 1.00 0.00 C ATOM 1394 CD1 LEU A 104 4.148 1.669 2.379 1.00 0.00 C ATOM 1395 CD2 LEU A 104 4.589 1.988 -0.099 1.00 0.00 C ATOM 0 H LEU A 104 8.051 4.501 2.416 1.00 0.00 H new ATOM 0 HA LEU A 104 5.306 4.233 3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 104 4.797 4.231 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 104 6.413 3.793 0.872 1.00 0.00 H new ATOM 0 HG LEU A 104 6.014 1.458 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 104 3.827 0.650 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 104 4.618 1.702 3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 104 3.283 2.332 2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 104 4.259 0.962 -0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 104 3.743 2.665 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 104 5.363 2.241 -0.824 1.00 0.00 H new ATOM 1407 N ALA A 105 6.033 2.362 4.902 1.00 0.00 N ATOM 1408 CA ALA A 105 6.381 1.209 5.715 1.00 0.00 C ATOM 1409 C ALA A 105 5.815 -0.056 5.066 1.00 0.00 C ATOM 1410 O ALA A 105 4.637 -0.369 5.233 1.00 0.00 O ATOM 1411 CB ALA A 105 5.865 1.414 7.141 1.00 0.00 C ATOM 0 H ALA A 105 5.317 2.967 5.304 1.00 0.00 H new ATOM 0 HA ALA A 105 7.463 1.094 5.774 1.00 0.00 H new ATOM 0 HB1 ALA A 105 6.126 0.549 7.750 1.00 0.00 H new ATOM 0 HB2 ALA A 105 6.319 2.309 7.567 1.00 0.00 H new ATOM 0 HB3 ALA A 105 4.781 1.531 7.123 1.00 0.00 H new ATOM 1417 N ILE A 106 6.680 -0.749 4.340 1.00 0.00 N ATOM 1418 CA ILE A 106 6.281 -1.972 3.666 1.00 0.00 C ATOM 1419 C ILE A 106 6.535 -3.165 4.590 1.00 0.00 C ATOM 1420 O ILE A 106 7.498 -3.167 5.355 1.00 0.00 O ATOM 1421 CB ILE A 106 6.976 -2.087 2.308 1.00 0.00 C ATOM 1422 CG1 ILE A 106 6.783 -0.812 1.484 1.00 0.00 C ATOM 1423 CG2 ILE A 106 6.505 -3.333 1.555 1.00 0.00 C ATOM 1424 CD1 ILE A 106 7.313 -0.994 0.060 1.00 0.00 C ATOM 0 H ILE A 106 7.656 -0.486 4.204 1.00 0.00 H new ATOM 0 HA ILE A 106 5.213 -1.957 3.451 1.00 0.00 H new ATOM 0 HB ILE A 106 8.046 -2.200 2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 106 5.725 -0.552 1.452 1.00 0.00 H new ATOM 0 HG13 ILE A 106 7.300 0.018 1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.014 -3.391 0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 106 6.736 -4.222 2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 106 5.429 -3.275 1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.164 -0.073 -0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 106 8.377 -1.230 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 106 6.777 -1.809 -0.426 1.00 0.00 H new ATOM 1436 N GLN A 107 5.655 -4.150 4.488 1.00 0.00 N ATOM 1437 CA GLN A 107 5.773 -5.346 5.304 1.00 0.00 C ATOM 1438 C GLN A 107 5.971 -6.577 4.418 1.00 0.00 C ATOM 1439 O GLN A 107 5.005 -7.133 3.896 1.00 0.00 O ATOM 1440 CB GLN A 107 4.552 -5.513 6.211 1.00 0.00 C ATOM 1441 CG GLN A 107 4.947 -6.125 7.556 1.00 0.00 C ATOM 1442 CD GLN A 107 3.717 -6.640 8.307 1.00 0.00 C ATOM 1443 OE1 GLN A 107 3.219 -7.726 8.062 1.00 0.00 O ATOM 1444 NE2 GLN A 107 3.258 -5.803 9.233 1.00 0.00 N ATOM 0 H GLN A 107 4.857 -4.144 3.853 1.00 0.00 H new ATOM 0 HA GLN A 107 6.649 -5.240 5.944 1.00 0.00 H new ATOM 0 HB2 GLN A 107 4.080 -4.544 6.373 1.00 0.00 H new ATOM 0 HB3 GLN A 107 3.815 -6.149 5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 107 5.648 -6.944 7.395 1.00 0.00 H new ATOM 0 HG3 GLN A 107 5.461 -5.379 8.162 1.00 0.00 H new ATOM 0 HE21 GLN A 107 3.723 -4.908 9.387 1.00 0.00 H new ATOM 0 HE22 GLN A 107 2.441 -6.056 9.789 1.00 0.00 H new ATOM 1453 N ALA A 108 7.228 -6.968 4.274 1.00 0.00 N ATOM 1454 CA ALA A 108 7.565 -8.123 3.460 1.00 0.00 C ATOM 1455 C ALA A 108 7.576 -9.376 4.338 1.00 0.00 C ATOM 1456 O ALA A 108 8.505 -9.582 5.118 1.00 0.00 O ATOM 1457 CB ALA A 108 8.908 -7.885 2.766 1.00 0.00 C ATOM 0 H ALA A 108 8.027 -6.505 4.708 1.00 0.00 H new ATOM 0 HA ALA A 108 6.818 -8.274 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 108 9.161 -8.752 2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 108 8.838 -7.002 2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 108 9.683 -7.732 3.517 1.00 0.00 H new ATOM 1463 N LYS A 109 6.534 -10.179 4.183 1.00 0.00 N ATOM 1464 CA LYS A 109 6.412 -11.405 4.952 1.00 0.00 C ATOM 1465 C LYS A 109 6.025 -12.553 4.017 1.00 0.00 C ATOM 1466 O LYS A 109 5.674 -12.324 2.861 1.00 0.00 O ATOM 1467 CB LYS A 109 5.444 -11.211 6.121 1.00 0.00 C ATOM 1468 CG LYS A 109 5.712 -9.888 6.841 1.00 0.00 C ATOM 1469 CD LYS A 109 5.627 -10.062 8.359 1.00 0.00 C ATOM 1470 CE LYS A 109 6.164 -8.827 9.084 1.00 0.00 C ATOM 1471 NZ LYS A 109 6.953 -9.226 10.271 1.00 0.00 N ATOM 0 H LYS A 109 5.766 -10.004 3.535 1.00 0.00 H new ATOM 0 HA LYS A 109 7.369 -11.669 5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.418 -11.228 5.755 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.546 -12.038 6.823 1.00 0.00 H new ATOM 0 HG2 LYS A 109 6.700 -9.516 6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.989 -9.140 6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 109 4.592 -10.238 8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 109 6.197 -10.941 8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 109 6.786 -8.242 8.406 1.00 0.00 H new ATOM 0 HE3 LYS A 109 5.335 -8.188 9.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 7.310 -8.376 10.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 6.349 -9.765 10.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 7.755 -9.818 9.972 1.00 0.00 H new ATOM 1485 N THR A 110 6.103 -13.762 4.553 1.00 0.00 N ATOM 1486 CA THR A 110 5.765 -14.945 3.781 1.00 0.00 C ATOM 1487 C THR A 110 4.458 -15.557 4.287 1.00 0.00 C ATOM 1488 O THR A 110 3.968 -15.189 5.354 1.00 0.00 O ATOM 1489 CB THR A 110 6.953 -15.908 3.848 1.00 0.00 C ATOM 1490 OG1 THR A 110 6.840 -16.510 5.134 1.00 0.00 O ATOM 1491 CG2 THR A 110 8.296 -15.178 3.894 1.00 0.00 C ATOM 0 H THR A 110 6.395 -13.948 5.512 1.00 0.00 H new ATOM 0 HA THR A 110 5.587 -14.697 2.735 1.00 0.00 H new ATOM 0 HB THR A 110 6.931 -16.572 2.984 1.00 0.00 H new ATOM 0 HG1 THR A 110 7.571 -17.151 5.261 1.00 0.00 H new ATOM 0 HG21 THR A 110 9.105 -15.907 3.941 1.00 0.00 H new ATOM 0 HG22 THR A 110 8.409 -14.567 2.998 1.00 0.00 H new ATOM 0 HG23 THR A 110 8.332 -14.538 4.776 1.00 0.00 H new ATOM 1499 N PRO A 111 3.915 -16.506 3.477 1.00 0.00 N ATOM 1500 CA PRO A 111 2.674 -17.172 3.832 1.00 0.00 C ATOM 1501 C PRO A 111 2.902 -18.201 4.942 1.00 0.00 C ATOM 1502 O PRO A 111 1.969 -18.883 5.362 1.00 0.00 O ATOM 1503 CB PRO A 111 2.178 -17.795 2.538 1.00 0.00 C ATOM 1504 CG PRO A 111 3.383 -17.852 1.613 1.00 0.00 C ATOM 1505 CD PRO A 111 4.467 -16.967 2.207 1.00 0.00 C ATOM 0 HA PRO A 111 1.931 -16.487 4.239 1.00 0.00 H new ATOM 0 HB2 PRO A 111 1.774 -18.792 2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.377 -17.199 2.100 1.00 0.00 H new ATOM 0 HG2 PRO A 111 3.739 -18.877 1.513 1.00 0.00 H new ATOM 0 HG3 PRO A 111 3.114 -17.509 0.614 1.00 0.00 H new ATOM 0 HD2 PRO A 111 5.393 -17.522 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 111 4.699 -16.130 1.549 1.00 0.00 H new ATOM 1513 N ALA A 112 4.148 -18.280 5.385 1.00 0.00 N ATOM 1514 CA ALA A 112 4.510 -19.213 6.438 1.00 0.00 C ATOM 1515 C ALA A 112 4.627 -18.460 7.764 1.00 0.00 C ATOM 1516 O ALA A 112 4.279 -18.992 8.817 1.00 0.00 O ATOM 1517 CB ALA A 112 5.807 -19.932 6.059 1.00 0.00 C ATOM 0 H ALA A 112 4.920 -17.713 5.034 1.00 0.00 H new ATOM 0 HA ALA A 112 3.738 -19.973 6.559 1.00 0.00 H new ATOM 0 HB1 ALA A 112 6.079 -20.632 6.849 1.00 0.00 H new ATOM 0 HB2 ALA A 112 5.662 -20.476 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 112 6.605 -19.200 5.932 1.00 0.00 H new ATOM 1523 N GLN A 113 5.118 -17.233 7.670 1.00 0.00 N ATOM 1524 CA GLN A 113 5.285 -16.401 8.849 1.00 0.00 C ATOM 1525 C GLN A 113 3.982 -15.664 9.168 1.00 0.00 C ATOM 1526 O GLN A 113 3.633 -15.491 10.335 1.00 0.00 O ATOM 1527 CB GLN A 113 6.441 -15.415 8.666 1.00 0.00 C ATOM 1528 CG GLN A 113 7.749 -16.153 8.372 1.00 0.00 C ATOM 1529 CD GLN A 113 8.486 -16.499 9.668 1.00 0.00 C ATOM 1530 OE1 GLN A 113 7.931 -16.476 10.753 1.00 0.00 O ATOM 1531 NE2 GLN A 113 9.765 -16.821 9.493 1.00 0.00 N ATOM 0 H GLN A 113 5.406 -16.795 6.795 1.00 0.00 H new ATOM 0 HA GLN A 113 5.531 -17.046 9.692 1.00 0.00 H new ATOM 0 HB2 GLN A 113 6.214 -14.730 7.849 1.00 0.00 H new ATOM 0 HB3 GLN A 113 6.554 -14.811 9.566 1.00 0.00 H new ATOM 0 HG2 GLN A 113 7.539 -17.066 7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 113 8.386 -15.534 7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 113 10.167 -16.820 8.556 1.00 0.00 H new ATOM 0 HE22 GLN A 113 10.343 -17.069 10.296 1.00 0.00 H new ATOM 1540 N TRP A 114 3.300 -15.251 8.111 1.00 0.00 N ATOM 1541 CA TRP A 114 2.043 -14.537 8.263 1.00 0.00 C ATOM 1542 C TRP A 114 1.155 -15.342 9.213 1.00 0.00 C ATOM 1543 O TRP A 114 0.452 -14.771 10.045 1.00 0.00 O ATOM 1544 CB TRP A 114 1.389 -14.283 6.904 1.00 0.00 C ATOM 1545 CG TRP A 114 0.052 -13.542 6.986 1.00 0.00 C ATOM 1546 CD1 TRP A 114 -1.183 -14.060 6.927 1.00 0.00 C ATOM 1547 CD2 TRP A 114 -0.135 -12.120 7.144 1.00 0.00 C ATOM 1548 NE1 TRP A 114 -2.148 -13.079 7.036 1.00 0.00 N ATOM 1549 CE2 TRP A 114 -1.490 -11.862 7.172 1.00 0.00 C ATOM 1550 CE3 TRP A 114 0.811 -11.086 7.260 1.00 0.00 C ATOM 1551 CZ2 TRP A 114 -2.023 -10.575 7.316 1.00 0.00 C ATOM 1552 CZ3 TRP A 114 0.262 -9.805 7.403 1.00 0.00 C ATOM 1553 CH2 TRP A 114 -1.100 -9.529 7.433 1.00 0.00 C ATOM 0 H TRP A 114 3.594 -15.397 7.145 1.00 0.00 H new ATOM 0 HA TRP A 114 2.209 -13.550 8.694 1.00 0.00 H new ATOM 0 HB2 TRP A 114 2.075 -13.706 6.284 1.00 0.00 H new ATOM 0 HB3 TRP A 114 1.233 -15.238 6.403 1.00 0.00 H new ATOM 0 HD1 TRP A 114 -1.396 -15.112 6.809 1.00 0.00 H new ATOM 0 HE1 TRP A 114 -3.158 -13.221 7.020 1.00 0.00 H new ATOM 0 HE3 TRP A 114 1.876 -11.265 7.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 114 -3.088 -10.399 7.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 114 0.945 -8.974 7.496 1.00 0.00 H new ATOM 0 HH2 TRP A 114 -1.445 -8.512 7.546 1.00 0.00 H new ATOM 1564 N ARG A 115 1.215 -16.657 9.058 1.00 0.00 N ATOM 1565 CA ARG A 115 0.424 -17.546 9.892 1.00 0.00 C ATOM 1566 C ARG A 115 0.694 -17.266 11.371 1.00 0.00 C ATOM 1567 O ARG A 115 -0.237 -17.180 12.170 1.00 0.00 O ATOM 1568 CB ARG A 115 0.744 -19.012 9.591 1.00 0.00 C ATOM 1569 CG ARG A 115 0.269 -19.400 8.189 1.00 0.00 C ATOM 1570 CD ARG A 115 0.462 -20.897 7.939 1.00 0.00 C ATOM 1571 NE ARG A 115 -0.848 -21.585 7.945 1.00 0.00 N ATOM 1572 CZ ARG A 115 -0.998 -22.915 8.002 1.00 0.00 C ATOM 1573 NH1 ARG A 115 0.080 -23.709 8.057 1.00 0.00 N ATOM 1574 NH2 ARG A 115 -2.226 -23.451 8.003 1.00 0.00 N ATOM 0 H ARG A 115 1.799 -17.128 8.367 1.00 0.00 H new ATOM 0 HA ARG A 115 -0.627 -17.362 9.670 1.00 0.00 H new ATOM 0 HB2 ARG A 115 1.818 -19.178 9.674 1.00 0.00 H new ATOM 0 HB3 ARG A 115 0.264 -19.652 10.332 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -0.783 -19.141 8.073 1.00 0.00 H new ATOM 0 HG3 ARG A 115 0.822 -18.829 7.443 1.00 0.00 H new ATOM 0 HD2 ARG A 115 0.959 -21.053 6.982 1.00 0.00 H new ATOM 0 HD3 ARG A 115 1.108 -21.322 8.707 1.00 0.00 H new ATOM 0 HE ARG A 115 -1.690 -21.010 7.903 1.00 0.00 H new ATOM 0 HH11 ARG A 115 1.015 -23.301 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -0.034 -24.722 8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -3.046 -22.846 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -2.340 -24.464 8.046 1.00 0.00 H new ATOM 1588 N GLU A 116 1.973 -17.131 11.692 1.00 0.00 N ATOM 1589 CA GLU A 116 2.377 -16.863 13.061 1.00 0.00 C ATOM 1590 C GLU A 116 1.619 -15.653 13.610 1.00 0.00 C ATOM 1591 O GLU A 116 0.925 -15.756 14.621 1.00 0.00 O ATOM 1592 CB GLU A 116 3.889 -16.652 13.155 1.00 0.00 C ATOM 1593 CG GLU A 116 4.543 -17.742 14.006 1.00 0.00 C ATOM 1594 CD GLU A 116 5.511 -17.137 15.025 1.00 0.00 C ATOM 1595 OE1 GLU A 116 5.008 -16.614 16.043 1.00 0.00 O ATOM 1596 OE2 GLU A 116 6.731 -17.211 14.763 1.00 0.00 O ATOM 0 H GLU A 116 2.743 -17.202 11.027 1.00 0.00 H new ATOM 0 HA GLU A 116 2.126 -17.731 13.670 1.00 0.00 H new ATOM 0 HB2 GLU A 116 4.323 -16.657 12.155 1.00 0.00 H new ATOM 0 HB3 GLU A 116 4.097 -15.674 13.588 1.00 0.00 H new ATOM 0 HG2 GLU A 116 3.774 -18.313 14.525 1.00 0.00 H new ATOM 0 HG3 GLU A 116 5.078 -18.440 13.361 1.00 0.00 H new ATOM 1603 N ASN A 117 1.777 -14.532 12.921 1.00 0.00 N ATOM 1604 CA ASN A 117 1.117 -13.304 13.327 1.00 0.00 C ATOM 1605 C ASN A 117 0.584 -12.583 12.087 1.00 0.00 C ATOM 1606 O ASN A 117 1.237 -11.685 11.558 1.00 0.00 O ATOM 1607 CB ASN A 117 2.092 -12.363 14.038 1.00 0.00 C ATOM 1608 CG ASN A 117 1.371 -11.522 15.093 1.00 0.00 C ATOM 1609 OD1 ASN A 117 0.713 -12.029 15.986 1.00 0.00 O ATOM 1610 ND2 ASN A 117 1.530 -10.210 14.940 1.00 0.00 N ATOM 0 H ASN A 117 2.353 -14.449 12.083 1.00 0.00 H new ATOM 0 HA ASN A 117 0.307 -13.566 14.008 1.00 0.00 H new ATOM 0 HB2 ASN A 117 2.885 -12.944 14.510 1.00 0.00 H new ATOM 0 HB3 ASN A 117 2.568 -11.708 13.308 1.00 0.00 H new ATOM 0 HD21 ASN A 117 1.087 -9.563 15.593 1.00 0.00 H new ATOM 0 HD22 ASN A 117 2.094 -9.851 14.170 1.00 0.00 H new ATOM 1617 N PRO A 118 -0.629 -13.014 11.649 1.00 0.00 N ATOM 1618 CA PRO A 118 -1.258 -12.419 10.481 1.00 0.00 C ATOM 1619 C PRO A 118 -1.829 -11.038 10.810 1.00 0.00 C ATOM 1620 O PRO A 118 -2.417 -10.385 9.949 1.00 0.00 O ATOM 1621 CB PRO A 118 -2.323 -13.417 10.057 1.00 0.00 C ATOM 1622 CG PRO A 118 -2.566 -14.307 11.265 1.00 0.00 C ATOM 1623 CD PRO A 118 -1.432 -14.075 12.250 1.00 0.00 C ATOM 0 HA PRO A 118 -0.554 -12.240 9.669 1.00 0.00 H new ATOM 0 HB2 PRO A 118 -3.239 -12.907 9.757 1.00 0.00 H new ATOM 0 HB3 PRO A 118 -1.990 -14.003 9.201 1.00 0.00 H new ATOM 0 HG2 PRO A 118 -3.526 -14.072 11.725 1.00 0.00 H new ATOM 0 HG3 PRO A 118 -2.604 -15.355 10.966 1.00 0.00 H new ATOM 0 HD2 PRO A 118 -1.812 -13.779 13.228 1.00 0.00 H new ATOM 0 HD3 PRO A 118 -0.844 -14.981 12.397 1.00 0.00 H new ATOM 1631 N GLN A 119 -1.635 -10.634 12.057 1.00 0.00 N ATOM 1632 CA GLN A 119 -2.124 -9.343 12.509 1.00 0.00 C ATOM 1633 C GLN A 119 -1.076 -8.258 12.249 1.00 0.00 C ATOM 1634 O GLN A 119 0.098 -8.434 12.573 1.00 0.00 O ATOM 1635 CB GLN A 119 -2.509 -9.390 13.989 1.00 0.00 C ATOM 1636 CG GLN A 119 -3.112 -8.059 14.442 1.00 0.00 C ATOM 1637 CD GLN A 119 -4.250 -8.284 15.440 1.00 0.00 C ATOM 1638 OE1 GLN A 119 -5.388 -8.531 15.078 1.00 0.00 O ATOM 1639 NE2 GLN A 119 -3.879 -8.185 16.713 1.00 0.00 N ATOM 0 H GLN A 119 -1.146 -11.178 12.768 1.00 0.00 H new ATOM 0 HA GLN A 119 -3.022 -9.097 11.942 1.00 0.00 H new ATOM 0 HB2 GLN A 119 -3.226 -10.194 14.156 1.00 0.00 H new ATOM 0 HB3 GLN A 119 -1.629 -9.618 14.590 1.00 0.00 H new ATOM 0 HG2 GLN A 119 -2.339 -7.442 14.900 1.00 0.00 H new ATOM 0 HG3 GLN A 119 -3.485 -7.512 13.577 1.00 0.00 H new ATOM 0 HE21 GLN A 119 -2.908 -7.976 16.947 1.00 0.00 H new ATOM 0 HE22 GLN A 119 -4.565 -8.319 17.456 1.00 0.00 H new ATOM 1648 N LEU A 120 -1.538 -7.161 11.668 1.00 0.00 N ATOM 1649 CA LEU A 120 -0.656 -6.049 11.361 1.00 0.00 C ATOM 1650 C LEU A 120 -0.686 -5.046 12.516 1.00 0.00 C ATOM 1651 O LEU A 120 -1.136 -5.371 13.614 1.00 0.00 O ATOM 1652 CB LEU A 120 -1.016 -5.437 10.006 1.00 0.00 C ATOM 1653 CG LEU A 120 -1.178 -6.422 8.847 1.00 0.00 C ATOM 1654 CD1 LEU A 120 -2.113 -5.858 7.775 1.00 0.00 C ATOM 1655 CD2 LEU A 120 0.182 -6.818 8.270 1.00 0.00 C ATOM 0 H LEU A 120 -2.512 -7.019 11.402 1.00 0.00 H new ATOM 0 HA LEU A 120 0.373 -6.395 11.265 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -1.947 -4.881 10.117 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -0.244 -4.716 9.739 1.00 0.00 H new ATOM 0 HG LEU A 120 -1.641 -7.330 9.233 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -2.211 -6.578 6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -3.094 -5.667 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -1.701 -4.926 7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 120 0.038 -7.519 7.448 1.00 0.00 H new ATOM 0 HD22 LEU A 120 0.695 -5.929 7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 120 0.784 -7.289 9.047 1.00 0.00 H new