USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 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 94 LYS NZ :NH3+ 162:sc= -0.0361 (180deg=-0.407) USER MOD Single : A 97 ASN :FLIP amide:sc= -9.87! C(o=-17!,f=-9.9!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 107 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.082) USER MOD Single : A 109 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 110 THR OG1 : rot 82:sc= 1.08 USER MOD Single : A 111 ASN : amide:sc= -1.68 K(o=-1.7,f=-2.9!) USER MOD Single : A 115 LYS NZ :NH3+ -166:sc=-0.00878 (180deg=-0.2) USER MOD Single : A 117 THR OG1 : rot 180:sc= -0.489 USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 GLN : amide:sc=-0.000676 X(o=-0.00068,f=-0.43) USER MOD Single : A 137 ASN :FLIP amide:sc=-0.00926 F(o=-1.6,f=-0.0093) USER MOD Single : A 138 TYR OH : rot 180:sc= 0 USER MOD Single : A 143 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 144 MET CE :methyl 155:sc= -0.242 (180deg=-1.37) USER MOD Single : A 145 MET CE :methyl -152:sc= -0.19 (180deg=-1.13) USER MOD Single : A 146 THR OG1 : rot 91:sc= 0.863 USER MOD ----------------------------------------------------------------- ATOM 381 N GLU A 82 2.352 -12.533 -9.233 1.00 0.00 N ATOM 382 CA GLU A 82 2.158 -11.428 -10.167 1.00 0.00 C ATOM 383 C GLU A 82 0.718 -11.397 -10.670 1.00 0.00 C ATOM 384 O GLU A 82 0.097 -10.337 -10.720 1.00 0.00 O ATOM 385 CB GLU A 82 3.111 -11.588 -11.370 1.00 0.00 C ATOM 386 CG GLU A 82 3.333 -13.085 -11.656 1.00 0.00 C ATOM 387 CD GLU A 82 4.458 -13.628 -10.781 1.00 0.00 C ATOM 388 OE1 GLU A 82 5.465 -12.951 -10.660 1.00 0.00 O ATOM 389 OE2 GLU A 82 4.292 -14.707 -10.237 1.00 0.00 O ATOM 0 HA GLU A 82 2.373 -10.495 -9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 82 2.690 -11.098 -12.248 1.00 0.00 H new ATOM 0 HB3 GLU A 82 4.064 -11.102 -11.160 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.414 -13.639 -11.465 1.00 0.00 H new ATOM 0 HG3 GLU A 82 3.579 -13.229 -12.708 1.00 0.00 H new ATOM 396 N GLU A 83 0.193 -12.558 -11.038 1.00 0.00 N ATOM 397 CA GLU A 83 -1.172 -12.640 -11.535 1.00 0.00 C ATOM 398 C GLU A 83 -2.159 -12.170 -10.473 1.00 0.00 C ATOM 399 O GLU A 83 -3.168 -11.540 -10.787 1.00 0.00 O ATOM 400 CB GLU A 83 -1.494 -14.083 -11.930 1.00 0.00 C ATOM 401 CG GLU A 83 -0.636 -14.495 -13.128 1.00 0.00 C ATOM 402 CD GLU A 83 -1.038 -13.690 -14.359 1.00 0.00 C ATOM 403 OE1 GLU A 83 -2.145 -13.176 -14.369 1.00 0.00 O ATOM 404 OE2 GLU A 83 -0.235 -13.598 -15.272 1.00 0.00 O ATOM 0 H GLU A 83 0.688 -13.449 -11.002 1.00 0.00 H new ATOM 0 HA GLU A 83 -1.262 -11.993 -12.408 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -1.306 -14.751 -11.089 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -2.551 -14.174 -12.179 1.00 0.00 H new ATOM 0 HG2 GLU A 83 0.418 -14.331 -12.904 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -0.758 -15.560 -13.324 1.00 0.00 H new ATOM 411 N GLU A 84 -1.866 -12.488 -9.219 1.00 0.00 N ATOM 412 CA GLU A 84 -2.741 -12.102 -8.119 1.00 0.00 C ATOM 413 C GLU A 84 -2.794 -10.586 -7.985 1.00 0.00 C ATOM 414 O GLU A 84 -3.818 -10.026 -7.605 1.00 0.00 O ATOM 415 CB GLU A 84 -2.242 -12.716 -6.811 1.00 0.00 C ATOM 416 CG GLU A 84 -3.263 -12.462 -5.701 1.00 0.00 C ATOM 417 CD GLU A 84 -2.864 -13.222 -4.441 1.00 0.00 C ATOM 418 OE1 GLU A 84 -2.062 -14.135 -4.553 1.00 0.00 O ATOM 419 OE2 GLU A 84 -3.365 -12.880 -3.382 1.00 0.00 O ATOM 0 H GLU A 84 -1.035 -13.009 -8.939 1.00 0.00 H new ATOM 0 HA GLU A 84 -3.744 -12.472 -8.332 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -2.086 -13.787 -6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -1.279 -12.284 -6.539 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -3.323 -11.395 -5.488 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -4.254 -12.778 -6.028 1.00 0.00 H new ATOM 426 N ILE A 85 -1.685 -9.927 -8.293 1.00 0.00 N ATOM 427 CA ILE A 85 -1.624 -8.474 -8.196 1.00 0.00 C ATOM 428 C ILE A 85 -2.634 -7.830 -9.140 1.00 0.00 C ATOM 429 O ILE A 85 -3.385 -6.940 -8.742 1.00 0.00 O ATOM 430 CB ILE A 85 -0.217 -7.989 -8.553 1.00 0.00 C ATOM 431 CG1 ILE A 85 0.806 -8.676 -7.645 1.00 0.00 C ATOM 432 CG2 ILE A 85 -0.129 -6.473 -8.356 1.00 0.00 C ATOM 433 CD1 ILE A 85 2.227 -8.294 -8.077 1.00 0.00 C ATOM 0 H ILE A 85 -0.822 -10.370 -8.609 1.00 0.00 H new ATOM 0 HA ILE A 85 -1.864 -8.187 -7.172 1.00 0.00 H new ATOM 0 HB ILE A 85 -0.006 -8.233 -9.594 1.00 0.00 H new ATOM 0 HG12 ILE A 85 0.640 -8.382 -6.608 1.00 0.00 H new ATOM 0 HG13 ILE A 85 0.680 -9.758 -7.694 1.00 0.00 H new ATOM 0 HG21 ILE A 85 0.874 -6.131 -8.611 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.856 -5.979 -9.001 1.00 0.00 H new ATOM 0 HG23 ILE A 85 -0.342 -6.228 -7.315 1.00 0.00 H new ATOM 0 HD11 ILE A 85 2.950 -8.786 -7.426 1.00 0.00 H new ATOM 0 HD12 ILE A 85 2.391 -8.610 -9.107 1.00 0.00 H new ATOM 0 HD13 ILE A 85 2.351 -7.213 -8.005 1.00 0.00 H new ATOM 445 N ARG A 86 -2.646 -8.279 -10.394 1.00 0.00 N ATOM 446 CA ARG A 86 -3.565 -7.730 -11.378 1.00 0.00 C ATOM 447 C ARG A 86 -5.008 -8.062 -11.010 1.00 0.00 C ATOM 448 O ARG A 86 -5.881 -7.194 -11.042 1.00 0.00 O ATOM 449 CB ARG A 86 -3.243 -8.309 -12.756 1.00 0.00 C ATOM 450 CG ARG A 86 -1.921 -7.729 -13.261 1.00 0.00 C ATOM 451 CD ARG A 86 -1.546 -8.387 -14.589 1.00 0.00 C ATOM 452 NE ARG A 86 -2.531 -8.056 -15.616 1.00 0.00 N ATOM 453 CZ ARG A 86 -2.800 -8.896 -16.611 1.00 0.00 C ATOM 454 NH1 ARG A 86 -2.104 -9.992 -16.744 1.00 0.00 N ATOM 455 NH2 ARG A 86 -3.758 -8.624 -17.454 1.00 0.00 N ATOM 0 H ARG A 86 -2.034 -9.015 -10.746 1.00 0.00 H new ATOM 0 HA ARG A 86 -3.450 -6.646 -11.397 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -3.177 -9.395 -12.698 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -4.045 -8.075 -13.456 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -2.011 -6.651 -13.391 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -1.134 -7.897 -12.526 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -0.557 -8.051 -14.902 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -1.491 -9.468 -14.464 1.00 0.00 H new ATOM 0 HE ARG A 86 -3.022 -7.163 -15.569 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -1.355 -10.203 -16.085 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -2.309 -10.637 -17.507 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -4.301 -7.767 -17.350 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -3.964 -9.269 -18.217 1.00 0.00 H new ATOM 469 N GLU A 87 -5.250 -9.322 -10.658 1.00 0.00 N ATOM 470 CA GLU A 87 -6.591 -9.754 -10.284 1.00 0.00 C ATOM 471 C GLU A 87 -7.021 -9.104 -8.972 1.00 0.00 C ATOM 472 O GLU A 87 -8.127 -8.577 -8.863 1.00 0.00 O ATOM 473 CB GLU A 87 -6.628 -11.276 -10.137 1.00 0.00 C ATOM 474 CG GLU A 87 -6.439 -11.927 -11.509 1.00 0.00 C ATOM 475 CD GLU A 87 -6.430 -13.445 -11.369 1.00 0.00 C ATOM 476 OE1 GLU A 87 -6.583 -13.918 -10.254 1.00 0.00 O ATOM 477 OE2 GLU A 87 -6.274 -14.113 -12.378 1.00 0.00 O ATOM 0 H GLU A 87 -4.541 -10.055 -10.624 1.00 0.00 H new ATOM 0 HA GLU A 87 -7.281 -9.447 -11.070 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -5.844 -11.605 -9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -7.578 -11.587 -9.703 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -7.241 -11.620 -12.180 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -5.504 -11.589 -11.955 1.00 0.00 H new ATOM 484 N ALA A 88 -6.138 -9.146 -7.981 1.00 0.00 N ATOM 485 CA ALA A 88 -6.442 -8.569 -6.677 1.00 0.00 C ATOM 486 C ALA A 88 -6.817 -7.101 -6.831 1.00 0.00 C ATOM 487 O ALA A 88 -7.750 -6.620 -6.189 1.00 0.00 O ATOM 488 CB ALA A 88 -5.223 -8.689 -5.758 1.00 0.00 C ATOM 0 H ALA A 88 -5.213 -9.570 -8.054 1.00 0.00 H new ATOM 0 HA ALA A 88 -7.281 -9.111 -6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -5.457 -8.256 -4.785 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -4.963 -9.740 -5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -4.381 -8.156 -6.199 1.00 0.00 H new ATOM 494 N PHE A 89 -6.095 -6.392 -7.693 1.00 0.00 N ATOM 495 CA PHE A 89 -6.373 -4.980 -7.923 1.00 0.00 C ATOM 496 C PHE A 89 -7.807 -4.794 -8.410 1.00 0.00 C ATOM 497 O PHE A 89 -8.534 -3.933 -7.912 1.00 0.00 O ATOM 498 CB PHE A 89 -5.406 -4.425 -8.972 1.00 0.00 C ATOM 499 CG PHE A 89 -5.676 -2.955 -9.182 1.00 0.00 C ATOM 500 CD1 PHE A 89 -5.048 -2.005 -8.369 1.00 0.00 C ATOM 501 CD2 PHE A 89 -6.557 -2.541 -10.188 1.00 0.00 C ATOM 502 CE1 PHE A 89 -5.300 -0.641 -8.561 1.00 0.00 C ATOM 503 CE2 PHE A 89 -6.809 -1.177 -10.381 1.00 0.00 C ATOM 504 CZ PHE A 89 -6.180 -0.226 -9.566 1.00 0.00 C ATOM 0 H PHE A 89 -5.320 -6.768 -8.239 1.00 0.00 H new ATOM 0 HA PHE A 89 -6.243 -4.443 -6.984 1.00 0.00 H new ATOM 0 HB2 PHE A 89 -4.376 -4.573 -8.647 1.00 0.00 H new ATOM 0 HB3 PHE A 89 -5.524 -4.965 -9.912 1.00 0.00 H new ATOM 0 HD1 PHE A 89 -4.368 -2.324 -7.593 1.00 0.00 H new ATOM 0 HD2 PHE A 89 -7.043 -3.274 -10.816 1.00 0.00 H new ATOM 0 HE1 PHE A 89 -4.815 0.091 -7.933 1.00 0.00 H new ATOM 0 HE2 PHE A 89 -7.488 -0.858 -11.158 1.00 0.00 H new ATOM 0 HZ PHE A 89 -6.375 0.826 -9.714 1.00 0.00 H new ATOM 514 N ARG A 90 -8.210 -5.605 -9.385 1.00 0.00 N ATOM 515 CA ARG A 90 -9.563 -5.516 -9.924 1.00 0.00 C ATOM 516 C ARG A 90 -10.594 -5.874 -8.859 1.00 0.00 C ATOM 517 O ARG A 90 -11.574 -5.155 -8.662 1.00 0.00 O ATOM 518 CB ARG A 90 -9.709 -6.465 -11.117 1.00 0.00 C ATOM 519 CG ARG A 90 -11.103 -6.309 -11.731 1.00 0.00 C ATOM 520 CD ARG A 90 -11.231 -7.228 -12.944 1.00 0.00 C ATOM 521 NE ARG A 90 -12.568 -7.112 -13.523 1.00 0.00 N ATOM 522 CZ ARG A 90 -12.842 -6.194 -14.444 1.00 0.00 C ATOM 523 NH1 ARG A 90 -11.940 -5.872 -15.330 1.00 0.00 N ATOM 524 NH2 ARG A 90 -14.011 -5.616 -14.462 1.00 0.00 N ATOM 0 H ARG A 90 -7.626 -6.323 -9.814 1.00 0.00 H new ATOM 0 HA ARG A 90 -9.738 -4.490 -10.248 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -8.945 -6.247 -11.864 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -9.555 -7.495 -10.796 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -11.867 -6.555 -10.993 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -11.268 -5.273 -12.027 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -10.480 -6.966 -13.689 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -11.042 -8.260 -12.649 1.00 0.00 H new ATOM 0 HE ARG A 90 -13.304 -7.747 -13.215 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -11.026 -6.325 -15.315 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -12.149 -5.168 -16.038 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -14.715 -5.868 -13.769 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -14.221 -4.911 -15.169 1.00 0.00 H new ATOM 538 N VAL A 91 -10.367 -6.988 -8.174 1.00 0.00 N ATOM 539 CA VAL A 91 -11.283 -7.435 -7.132 1.00 0.00 C ATOM 540 C VAL A 91 -11.356 -6.401 -6.015 1.00 0.00 C ATOM 541 O VAL A 91 -12.413 -6.188 -5.422 1.00 0.00 O ATOM 542 CB VAL A 91 -10.818 -8.778 -6.565 1.00 0.00 C ATOM 543 CG1 VAL A 91 -11.717 -9.178 -5.392 1.00 0.00 C ATOM 544 CG2 VAL A 91 -10.902 -9.849 -7.657 1.00 0.00 C ATOM 0 H VAL A 91 -9.561 -7.596 -8.320 1.00 0.00 H new ATOM 0 HA VAL A 91 -12.275 -7.556 -7.568 1.00 0.00 H new ATOM 0 HB VAL A 91 -9.788 -8.688 -6.220 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -11.385 -10.135 -4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 91 -11.660 -8.417 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 91 -12.747 -9.268 -5.737 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -10.571 -10.806 -7.254 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -11.932 -9.937 -8.002 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -10.263 -9.567 -8.493 1.00 0.00 H new ATOM 554 N GLU A 92 -10.222 -5.772 -5.724 1.00 0.00 N ATOM 555 CA GLU A 92 -10.168 -4.775 -4.662 1.00 0.00 C ATOM 556 C GLU A 92 -10.910 -3.514 -5.084 1.00 0.00 C ATOM 557 O GLU A 92 -11.371 -2.744 -4.242 1.00 0.00 O ATOM 558 CB GLU A 92 -8.711 -4.426 -4.349 1.00 0.00 C ATOM 559 CG GLU A 92 -8.659 -3.484 -3.145 1.00 0.00 C ATOM 560 CD GLU A 92 -7.209 -3.178 -2.785 1.00 0.00 C ATOM 561 OE1 GLU A 92 -6.336 -3.863 -3.291 1.00 0.00 O ATOM 562 OE2 GLU A 92 -6.993 -2.262 -2.009 1.00 0.00 O ATOM 0 H GLU A 92 -9.336 -5.933 -6.204 1.00 0.00 H new ATOM 0 HA GLU A 92 -10.643 -5.188 -3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -8.146 -5.334 -4.138 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -8.245 -3.954 -5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -9.189 -2.559 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -9.165 -3.940 -2.294 1.00 0.00 H new ATOM 569 N ASP A 93 -11.034 -3.309 -6.393 1.00 0.00 N ATOM 570 CA ASP A 93 -11.739 -2.139 -6.914 1.00 0.00 C ATOM 571 C ASP A 93 -13.176 -2.499 -7.282 1.00 0.00 C ATOM 572 O ASP A 93 -13.495 -2.700 -8.452 1.00 0.00 O ATOM 573 CB ASP A 93 -11.005 -1.602 -8.151 1.00 0.00 C ATOM 574 CG ASP A 93 -9.856 -0.692 -7.726 1.00 0.00 C ATOM 575 OD1 ASP A 93 -10.072 0.127 -6.843 1.00 0.00 O ATOM 576 OD2 ASP A 93 -8.783 -0.820 -8.292 1.00 0.00 O ATOM 0 H ASP A 93 -10.659 -3.932 -7.108 1.00 0.00 H new ATOM 0 HA ASP A 93 -11.760 -1.371 -6.141 1.00 0.00 H new ATOM 0 HB2 ASP A 93 -10.621 -2.432 -8.744 1.00 0.00 H new ATOM 0 HB3 ASP A 93 -11.700 -1.051 -8.785 1.00 0.00 H new ATOM 581 N LYS A 94 -14.038 -2.568 -6.275 1.00 0.00 N ATOM 582 CA LYS A 94 -15.440 -2.897 -6.505 1.00 0.00 C ATOM 583 C LYS A 94 -16.072 -1.898 -7.468 1.00 0.00 C ATOM 584 O LYS A 94 -16.907 -2.261 -8.295 1.00 0.00 O ATOM 585 CB LYS A 94 -16.201 -2.884 -5.178 1.00 0.00 C ATOM 586 CG LYS A 94 -16.147 -1.481 -4.570 1.00 0.00 C ATOM 587 CD LYS A 94 -16.776 -1.503 -3.177 1.00 0.00 C ATOM 588 CE LYS A 94 -16.647 -0.120 -2.537 1.00 0.00 C ATOM 589 NZ LYS A 94 -17.420 0.873 -3.335 1.00 0.00 N ATOM 0 H LYS A 94 -13.794 -2.402 -5.299 1.00 0.00 H new ATOM 0 HA LYS A 94 -15.495 -3.892 -6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 94 -17.237 -3.182 -5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 94 -15.764 -3.607 -4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 94 -15.114 -1.140 -4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 94 -16.678 -0.776 -5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 94 -17.826 -1.787 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 94 -16.283 -2.250 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 94 -17.018 -0.146 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 94 -15.598 0.174 -2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 -17.590 1.723 -2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 -16.879 1.132 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 -18.331 0.458 -3.617 1.00 0.00 H new ATOM 603 N ASP A 95 -15.670 -0.636 -7.353 1.00 0.00 N ATOM 604 CA ASP A 95 -16.213 0.409 -8.211 1.00 0.00 C ATOM 605 C ASP A 95 -15.570 0.347 -9.592 1.00 0.00 C ATOM 606 O ASP A 95 -15.857 1.172 -10.458 1.00 0.00 O ATOM 607 CB ASP A 95 -15.951 1.784 -7.589 1.00 0.00 C ATOM 608 CG ASP A 95 -14.477 1.914 -7.215 1.00 0.00 C ATOM 609 OD1 ASP A 95 -13.756 0.947 -7.391 1.00 0.00 O ATOM 610 OD2 ASP A 95 -14.092 2.974 -6.749 1.00 0.00 O ATOM 0 H ASP A 95 -14.975 -0.315 -6.679 1.00 0.00 H new ATOM 0 HA ASP A 95 -17.287 0.253 -8.310 1.00 0.00 H new ATOM 0 HB2 ASP A 95 -16.227 2.569 -8.293 1.00 0.00 H new ATOM 0 HB3 ASP A 95 -16.573 1.916 -6.704 1.00 0.00 H new ATOM 615 N GLY A 96 -14.711 -0.649 -9.793 1.00 0.00 N ATOM 616 CA GLY A 96 -14.046 -0.821 -11.079 1.00 0.00 C ATOM 617 C GLY A 96 -13.319 0.452 -11.490 1.00 0.00 C ATOM 618 O GLY A 96 -13.392 0.870 -12.641 1.00 0.00 O ATOM 0 H GLY A 96 -14.461 -1.343 -9.088 1.00 0.00 H new ATOM 0 HA2 GLY A 96 -13.336 -1.646 -11.018 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -14.780 -1.087 -11.840 1.00 0.00 H new ATOM 622 N ASN A 97 -12.626 1.072 -10.542 1.00 0.00 N ATOM 623 CA ASN A 97 -11.894 2.302 -10.798 1.00 0.00 C ATOM 624 C ASN A 97 -10.401 2.036 -10.794 1.00 0.00 C ATOM 625 O ASN A 97 -9.862 1.430 -9.871 1.00 0.00 O ATOM 626 CB ASN A 97 -12.236 3.349 -9.736 1.00 0.00 C ATOM 627 CG ASN A 97 -11.762 2.885 -8.367 1.00 0.00 C ATOM 628 OD1 ASN A 97 -11.518 1.617 -8.165 1.00 0.00 O flip ATOM 629 ND2 ASN A 97 -11.603 3.703 -7.460 1.00 0.00 N flip ATOM 0 H ASN A 97 -12.557 0.737 -9.581 1.00 0.00 H new ATOM 0 HA ASN A 97 -12.183 2.681 -11.778 1.00 0.00 H new ATOM 0 HB2 ASN A 97 -11.766 4.300 -9.988 1.00 0.00 H new ATOM 0 HB3 ASN A 97 -13.312 3.520 -9.717 1.00 0.00 H new ATOM 0 HD21 ASN A 97 -11.795 4.691 -7.625 1.00 0.00 H new ATOM 0 HD22 ASN A 97 -11.279 3.392 -6.544 1.00 0.00 H new ATOM 636 N GLY A 98 -9.732 2.484 -11.840 1.00 0.00 N ATOM 637 CA GLY A 98 -8.284 2.304 -11.957 1.00 0.00 C ATOM 638 C GLY A 98 -7.549 2.962 -10.788 1.00 0.00 C ATOM 639 O GLY A 98 -6.358 3.258 -10.877 1.00 0.00 O ATOM 0 H GLY A 98 -10.161 2.976 -12.624 1.00 0.00 H new ATOM 0 HA2 GLY A 98 -8.048 1.240 -11.986 1.00 0.00 H new ATOM 0 HA3 GLY A 98 -7.936 2.733 -12.897 1.00 0.00 H new ATOM 643 N TYR A 99 -8.263 3.191 -9.686 1.00 0.00 N ATOM 644 CA TYR A 99 -7.677 3.802 -8.507 1.00 0.00 C ATOM 645 C TYR A 99 -8.254 3.173 -7.246 1.00 0.00 C ATOM 646 O TYR A 99 -9.431 2.815 -7.196 1.00 0.00 O ATOM 647 CB TYR A 99 -7.963 5.301 -8.510 1.00 0.00 C ATOM 648 CG TYR A 99 -7.348 5.925 -9.738 1.00 0.00 C ATOM 649 CD1 TYR A 99 -8.049 5.924 -10.950 1.00 0.00 C ATOM 650 CD2 TYR A 99 -6.076 6.505 -9.666 1.00 0.00 C ATOM 651 CE1 TYR A 99 -7.479 6.503 -12.089 1.00 0.00 C ATOM 652 CE2 TYR A 99 -5.505 7.084 -10.805 1.00 0.00 C ATOM 653 CZ TYR A 99 -6.207 7.083 -12.017 1.00 0.00 C ATOM 654 OH TYR A 99 -5.644 7.654 -13.140 1.00 0.00 O ATOM 0 H TYR A 99 -9.252 2.959 -9.591 1.00 0.00 H new ATOM 0 HA TYR A 99 -6.600 3.637 -8.522 1.00 0.00 H new ATOM 0 HB2 TYR A 99 -9.039 5.477 -8.499 1.00 0.00 H new ATOM 0 HB3 TYR A 99 -7.555 5.762 -7.611 1.00 0.00 H new ATOM 0 HD1 TYR A 99 -9.030 5.476 -11.006 1.00 0.00 H new ATOM 0 HD2 TYR A 99 -5.535 6.506 -8.731 1.00 0.00 H new ATOM 0 HE1 TYR A 99 -8.020 6.502 -13.024 1.00 0.00 H new ATOM 0 HE2 TYR A 99 -4.524 7.531 -10.749 1.00 0.00 H new ATOM 0 HH TYR A 99 -4.759 8.011 -12.917 1.00 0.00 H new ATOM 664 N ILE A 100 -7.418 3.039 -6.222 1.00 0.00 N ATOM 665 CA ILE A 100 -7.848 2.451 -4.951 1.00 0.00 C ATOM 666 C ILE A 100 -7.869 3.507 -3.857 1.00 0.00 C ATOM 667 O ILE A 100 -6.902 4.246 -3.675 1.00 0.00 O ATOM 668 CB ILE A 100 -6.902 1.320 -4.554 1.00 0.00 C ATOM 669 CG1 ILE A 100 -6.949 0.222 -5.619 1.00 0.00 C ATOM 670 CG2 ILE A 100 -7.341 0.740 -3.208 1.00 0.00 C ATOM 671 CD1 ILE A 100 -5.824 -0.782 -5.365 1.00 0.00 C ATOM 0 H ILE A 100 -6.440 3.328 -6.243 1.00 0.00 H new ATOM 0 HA ILE A 100 -8.855 2.053 -5.076 1.00 0.00 H new ATOM 0 HB ILE A 100 -5.886 1.706 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 100 -7.915 -0.283 -5.594 1.00 0.00 H new ATOM 0 HG13 ILE A 100 -6.844 0.659 -6.612 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -6.667 -0.068 -2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -7.313 1.521 -2.449 1.00 0.00 H new ATOM 0 HG23 ILE A 100 -8.356 0.352 -3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 100 -5.857 -1.565 -6.123 1.00 0.00 H new ATOM 0 HD12 ILE A 100 -4.863 -0.271 -5.412 1.00 0.00 H new ATOM 0 HD13 ILE A 100 -5.950 -1.227 -4.378 1.00 0.00 H new ATOM 683 N SER A 101 -8.980 3.575 -3.127 1.00 0.00 N ATOM 684 CA SER A 101 -9.118 4.549 -2.043 1.00 0.00 C ATOM 685 C SER A 101 -8.889 3.880 -0.692 1.00 0.00 C ATOM 686 O SER A 101 -8.684 2.667 -0.614 1.00 0.00 O ATOM 687 CB SER A 101 -10.514 5.168 -2.077 1.00 0.00 C ATOM 688 OG SER A 101 -10.797 5.614 -3.397 1.00 0.00 O ATOM 0 H SER A 101 -9.792 2.973 -3.263 1.00 0.00 H new ATOM 0 HA SER A 101 -8.370 5.330 -2.181 1.00 0.00 H new ATOM 0 HB2 SER A 101 -11.257 4.436 -1.761 1.00 0.00 H new ATOM 0 HB3 SER A 101 -10.572 6.003 -1.378 1.00 0.00 H new ATOM 0 HG SER A 101 -11.693 6.010 -3.423 1.00 0.00 H new ATOM 694 N ALA A 102 -8.920 4.679 0.368 1.00 0.00 N ATOM 695 CA ALA A 102 -8.715 4.152 1.714 1.00 0.00 C ATOM 696 C ALA A 102 -9.830 3.173 2.085 1.00 0.00 C ATOM 697 O ALA A 102 -9.577 2.130 2.684 1.00 0.00 O ATOM 698 CB ALA A 102 -8.680 5.304 2.724 1.00 0.00 C ATOM 0 H ALA A 102 -9.083 5.685 0.324 1.00 0.00 H new ATOM 0 HA ALA A 102 -7.763 3.621 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 102 -8.527 4.904 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 102 -7.863 5.982 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 102 -9.625 5.846 2.690 1.00 0.00 H new ATOM 704 N ALA A 103 -11.060 3.523 1.732 1.00 0.00 N ATOM 705 CA ALA A 103 -12.206 2.679 2.044 1.00 0.00 C ATOM 706 C ALA A 103 -11.956 1.259 1.550 1.00 0.00 C ATOM 707 O ALA A 103 -12.178 0.294 2.277 1.00 0.00 O ATOM 708 CB ALA A 103 -13.462 3.239 1.372 1.00 0.00 C ATOM 0 H ALA A 103 -11.289 4.382 1.232 1.00 0.00 H new ATOM 0 HA ALA A 103 -12.350 2.664 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 103 -14.315 2.604 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 103 -13.650 4.249 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 103 -13.317 3.263 0.292 1.00 0.00 H new ATOM 714 N GLU A 104 -11.464 1.139 0.324 1.00 0.00 N ATOM 715 CA GLU A 104 -11.160 -0.175 -0.242 1.00 0.00 C ATOM 716 C GLU A 104 -9.974 -0.801 0.484 1.00 0.00 C ATOM 717 O GLU A 104 -9.925 -2.013 0.687 1.00 0.00 O ATOM 718 CB GLU A 104 -10.846 -0.036 -1.740 1.00 0.00 C ATOM 719 CG GLU A 104 -12.145 -0.102 -2.543 1.00 0.00 C ATOM 720 CD GLU A 104 -11.881 0.287 -3.990 1.00 0.00 C ATOM 721 OE1 GLU A 104 -10.754 0.646 -4.288 1.00 0.00 O ATOM 722 OE2 GLU A 104 -12.809 0.220 -4.777 1.00 0.00 O ATOM 0 H GLU A 104 -11.267 1.925 -0.295 1.00 0.00 H new ATOM 0 HA GLU A 104 -12.027 -0.823 -0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 104 -10.337 0.909 -1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 104 -10.170 -0.831 -2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 104 -12.559 -1.109 -2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 104 -12.886 0.568 -2.107 1.00 0.00 H new ATOM 729 N LEU A 105 -9.024 0.034 0.877 1.00 0.00 N ATOM 730 CA LEU A 105 -7.848 -0.442 1.588 1.00 0.00 C ATOM 731 C LEU A 105 -8.248 -1.121 2.891 1.00 0.00 C ATOM 732 O LEU A 105 -7.571 -2.041 3.360 1.00 0.00 O ATOM 733 CB LEU A 105 -6.910 0.726 1.895 1.00 0.00 C ATOM 734 CG LEU A 105 -5.500 0.186 2.236 1.00 0.00 C ATOM 735 CD1 LEU A 105 -4.636 0.163 0.972 1.00 0.00 C ATOM 736 CD2 LEU A 105 -4.846 1.083 3.291 1.00 0.00 C ATOM 0 H LEU A 105 -9.044 1.041 0.716 1.00 0.00 H new ATOM 0 HA LEU A 105 -7.335 -1.164 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 105 -6.856 1.397 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 105 -7.299 1.308 2.731 1.00 0.00 H new ATOM 0 HG LEU A 105 -5.589 -0.827 2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 105 -3.644 -0.218 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 105 -5.099 -0.483 0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 105 -4.549 1.173 0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 105 -3.854 0.700 3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 105 -4.760 2.098 2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 105 -5.458 1.090 4.193 1.00 0.00 H new ATOM 748 N ARG A 106 -9.353 -0.664 3.470 1.00 0.00 N ATOM 749 CA ARG A 106 -9.840 -1.240 4.721 1.00 0.00 C ATOM 750 C ARG A 106 -10.350 -2.665 4.502 1.00 0.00 C ATOM 751 O ARG A 106 -10.183 -3.535 5.358 1.00 0.00 O ATOM 752 CB ARG A 106 -10.962 -0.372 5.292 1.00 0.00 C ATOM 753 CG ARG A 106 -10.372 0.940 5.814 1.00 0.00 C ATOM 754 CD ARG A 106 -11.502 1.853 6.287 1.00 0.00 C ATOM 755 NE ARG A 106 -12.263 1.200 7.350 1.00 0.00 N ATOM 756 CZ ARG A 106 -11.878 1.268 8.621 1.00 0.00 C ATOM 757 NH1 ARG A 106 -11.060 2.209 9.007 1.00 0.00 N ATOM 758 NH2 ARG A 106 -12.318 0.392 9.483 1.00 0.00 N ATOM 0 H ARG A 106 -9.924 0.095 3.099 1.00 0.00 H new ATOM 0 HA ARG A 106 -9.011 -1.274 5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 106 -11.707 -0.168 4.523 1.00 0.00 H new ATOM 0 HB3 ARG A 106 -11.472 -0.900 6.097 1.00 0.00 H new ATOM 0 HG2 ARG A 106 -9.683 0.740 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 106 -9.798 1.431 5.028 1.00 0.00 H new ATOM 0 HD2 ARG A 106 -11.091 2.795 6.649 1.00 0.00 H new ATOM 0 HD3 ARG A 106 -12.160 2.092 5.452 1.00 0.00 H new ATOM 0 HE ARG A 106 -13.108 0.681 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 106 -10.715 2.893 8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 106 -10.765 2.260 9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 106 -12.957 -0.344 9.181 1.00 0.00 H new ATOM 0 HH22 ARG A 106 -12.023 0.443 10.458 1.00 0.00 H new ATOM 772 N HIS A 107 -10.985 -2.890 3.357 1.00 0.00 N ATOM 773 CA HIS A 107 -11.531 -4.205 3.044 1.00 0.00 C ATOM 774 C HIS A 107 -10.432 -5.261 3.115 1.00 0.00 C ATOM 775 O HIS A 107 -10.638 -6.347 3.657 1.00 0.00 O ATOM 776 CB HIS A 107 -12.139 -4.197 1.639 1.00 0.00 C ATOM 777 CG HIS A 107 -13.308 -3.251 1.606 1.00 0.00 C ATOM 778 ND1 HIS A 107 -14.079 -3.068 0.469 1.00 0.00 N ATOM 779 CD2 HIS A 107 -13.845 -2.422 2.560 1.00 0.00 C ATOM 780 CE1 HIS A 107 -15.029 -2.162 0.765 1.00 0.00 C ATOM 781 NE2 HIS A 107 -14.931 -1.736 2.027 1.00 0.00 N ATOM 0 H HIS A 107 -11.134 -2.185 2.635 1.00 0.00 H new ATOM 0 HA HIS A 107 -12.306 -4.444 3.773 1.00 0.00 H new ATOM 0 HB2 HIS A 107 -11.390 -3.892 0.908 1.00 0.00 H new ATOM 0 HB3 HIS A 107 -12.462 -5.201 1.365 1.00 0.00 H new ATOM 0 HD2 HIS A 107 -13.479 -2.318 3.571 1.00 0.00 H new ATOM 0 HE1 HIS A 107 -15.779 -1.821 0.067 1.00 0.00 H new ATOM 0 HE2 HIS A 107 -15.525 -1.054 2.499 1.00 0.00 H new ATOM 789 N VAL A 108 -9.264 -4.935 2.570 1.00 0.00 N ATOM 790 CA VAL A 108 -8.143 -5.867 2.584 1.00 0.00 C ATOM 791 C VAL A 108 -7.745 -6.197 4.018 1.00 0.00 C ATOM 792 O VAL A 108 -7.555 -7.359 4.363 1.00 0.00 O ATOM 793 CB VAL A 108 -6.948 -5.252 1.850 1.00 0.00 C ATOM 794 CG1 VAL A 108 -5.735 -6.176 1.978 1.00 0.00 C ATOM 795 CG2 VAL A 108 -7.297 -5.072 0.371 1.00 0.00 C ATOM 0 H VAL A 108 -9.070 -4.042 2.118 1.00 0.00 H new ATOM 0 HA VAL A 108 -8.447 -6.785 2.081 1.00 0.00 H new ATOM 0 HB VAL A 108 -6.713 -4.283 2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.886 -5.736 1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -5.485 -6.305 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -5.969 -7.146 1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -6.447 -4.634 -0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.533 -6.041 -0.068 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -8.159 -4.412 0.278 1.00 0.00 H new ATOM 805 N MET A 109 -7.626 -5.170 4.850 1.00 0.00 N ATOM 806 CA MET A 109 -7.254 -5.369 6.250 1.00 0.00 C ATOM 807 C MET A 109 -8.344 -6.145 6.983 1.00 0.00 C ATOM 808 O MET A 109 -8.053 -6.987 7.831 1.00 0.00 O ATOM 809 CB MET A 109 -7.035 -4.008 6.927 1.00 0.00 C ATOM 810 CG MET A 109 -5.645 -3.477 6.572 1.00 0.00 C ATOM 811 SD MET A 109 -5.511 -3.289 4.777 1.00 0.00 S ATOM 812 CE MET A 109 -4.026 -2.257 4.768 1.00 0.00 C ATOM 0 H MET A 109 -7.780 -4.197 4.585 1.00 0.00 H new ATOM 0 HA MET A 109 -6.329 -5.944 6.291 1.00 0.00 H new ATOM 0 HB2 MET A 109 -7.799 -3.302 6.602 1.00 0.00 H new ATOM 0 HB3 MET A 109 -7.132 -4.108 8.008 1.00 0.00 H new ATOM 0 HG2 MET A 109 -5.474 -2.519 7.062 1.00 0.00 H new ATOM 0 HG3 MET A 109 -4.879 -4.162 6.935 1.00 0.00 H new ATOM 0 HE1 MET A 109 -3.757 -2.016 3.740 1.00 0.00 H new ATOM 0 HE2 MET A 109 -4.220 -1.336 5.318 1.00 0.00 H new ATOM 0 HE3 MET A 109 -3.205 -2.796 5.241 1.00 0.00 H new ATOM 822 N THR A 110 -9.595 -5.850 6.654 1.00 0.00 N ATOM 823 CA THR A 110 -10.722 -6.523 7.290 1.00 0.00 C ATOM 824 C THR A 110 -10.625 -8.030 7.076 1.00 0.00 C ATOM 825 O THR A 110 -10.912 -8.814 7.980 1.00 0.00 O ATOM 826 CB THR A 110 -12.040 -6.004 6.710 1.00 0.00 C ATOM 827 OG1 THR A 110 -12.007 -4.584 6.664 1.00 0.00 O ATOM 828 CG2 THR A 110 -13.202 -6.460 7.594 1.00 0.00 C ATOM 0 H THR A 110 -9.855 -5.154 5.955 1.00 0.00 H new ATOM 0 HA THR A 110 -10.694 -6.313 8.359 1.00 0.00 H new ATOM 0 HB THR A 110 -12.176 -6.398 5.703 1.00 0.00 H new ATOM 0 HG1 THR A 110 -11.526 -4.294 5.861 1.00 0.00 H new ATOM 0 HG21 THR A 110 -14.140 -6.090 7.181 1.00 0.00 H new ATOM 0 HG22 THR A 110 -13.226 -7.549 7.631 1.00 0.00 H new ATOM 0 HG23 THR A 110 -13.069 -6.066 8.602 1.00 0.00 H new ATOM 836 N ASN A 111 -10.218 -8.427 5.875 1.00 0.00 N ATOM 837 CA ASN A 111 -10.087 -9.845 5.552 1.00 0.00 C ATOM 838 C ASN A 111 -9.131 -10.522 6.530 1.00 0.00 C ATOM 839 O ASN A 111 -9.356 -11.657 6.947 1.00 0.00 O ATOM 840 CB ASN A 111 -9.564 -10.009 4.125 1.00 0.00 C ATOM 841 CG ASN A 111 -9.417 -11.489 3.791 1.00 0.00 C ATOM 842 OD1 ASN A 111 -9.705 -12.346 4.627 1.00 0.00 O ATOM 843 ND2 ASN A 111 -8.977 -11.842 2.615 1.00 0.00 N ATOM 0 H ASN A 111 -9.975 -7.793 5.114 1.00 0.00 H new ATOM 0 HA ASN A 111 -11.068 -10.314 5.632 1.00 0.00 H new ATOM 0 HB2 ASN A 111 -10.248 -9.535 3.421 1.00 0.00 H new ATOM 0 HB3 ASN A 111 -8.602 -9.507 4.021 1.00 0.00 H new ATOM 0 HD21 ASN A 111 -8.871 -12.830 2.386 1.00 0.00 H new ATOM 0 HD22 ASN A 111 -8.739 -11.130 1.925 1.00 0.00 H new ATOM 850 N LEU A 112 -8.070 -9.816 6.899 1.00 0.00 N ATOM 851 CA LEU A 112 -7.093 -10.359 7.837 1.00 0.00 C ATOM 852 C LEU A 112 -7.645 -10.352 9.251 1.00 0.00 C ATOM 853 O LEU A 112 -7.019 -10.880 10.171 1.00 0.00 O ATOM 854 CB LEU A 112 -5.801 -9.524 7.777 1.00 0.00 C ATOM 855 CG LEU A 112 -4.939 -9.992 6.596 1.00 0.00 C ATOM 856 CD1 LEU A 112 -4.363 -11.398 6.886 1.00 0.00 C ATOM 857 CD2 LEU A 112 -5.798 -10.039 5.321 1.00 0.00 C ATOM 0 H LEU A 112 -7.864 -8.874 6.567 1.00 0.00 H new ATOM 0 HA LEU A 112 -6.875 -11.390 7.557 1.00 0.00 H new ATOM 0 HB2 LEU A 112 -6.044 -8.467 7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 112 -5.246 -9.628 8.709 1.00 0.00 H new ATOM 0 HG LEU A 112 -4.115 -9.292 6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 112 -3.753 -11.722 6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 112 -3.749 -11.361 7.786 1.00 0.00 H new ATOM 0 HD13 LEU A 112 -5.181 -12.103 7.034 1.00 0.00 H new ATOM 0 HD21 LEU A 112 -5.186 -10.371 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 112 -6.625 -10.734 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 112 -6.192 -9.045 5.111 1.00 0.00 H new ATOM 869 N GLY A 113 -8.818 -9.762 9.416 1.00 0.00 N ATOM 870 CA GLY A 113 -9.452 -9.699 10.727 1.00 0.00 C ATOM 871 C GLY A 113 -8.894 -8.543 11.548 1.00 0.00 C ATOM 872 O GLY A 113 -9.304 -8.328 12.689 1.00 0.00 O ATOM 0 H GLY A 113 -9.349 -9.322 8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 113 -10.529 -9.579 10.609 1.00 0.00 H new ATOM 0 HA3 GLY A 113 -9.292 -10.637 11.258 1.00 0.00 H new ATOM 876 N GLU A 114 -7.960 -7.803 10.961 1.00 0.00 N ATOM 877 CA GLU A 114 -7.354 -6.670 11.650 1.00 0.00 C ATOM 878 C GLU A 114 -8.297 -5.477 11.635 1.00 0.00 C ATOM 879 O GLU A 114 -8.842 -5.121 10.591 1.00 0.00 O ATOM 880 CB GLU A 114 -6.037 -6.290 10.975 1.00 0.00 C ATOM 881 CG GLU A 114 -5.347 -5.190 11.783 1.00 0.00 C ATOM 882 CD GLU A 114 -3.992 -4.861 11.165 1.00 0.00 C ATOM 883 OE1 GLU A 114 -3.935 -4.706 9.957 1.00 0.00 O ATOM 884 OE2 GLU A 114 -3.030 -4.772 11.911 1.00 0.00 O ATOM 0 H GLU A 114 -7.608 -7.965 10.017 1.00 0.00 H new ATOM 0 HA GLU A 114 -7.160 -6.956 12.684 1.00 0.00 H new ATOM 0 HB2 GLU A 114 -5.389 -7.163 10.902 1.00 0.00 H new ATOM 0 HB3 GLU A 114 -6.224 -5.946 9.958 1.00 0.00 H new ATOM 0 HG2 GLU A 114 -5.972 -4.297 11.805 1.00 0.00 H new ATOM 0 HG3 GLU A 114 -5.216 -5.514 12.816 1.00 0.00 H new ATOM 891 N LYS A 115 -8.487 -4.858 12.799 1.00 0.00 N ATOM 892 CA LYS A 115 -9.371 -3.696 12.913 1.00 0.00 C ATOM 893 C LYS A 115 -8.567 -2.444 13.220 1.00 0.00 C ATOM 894 O LYS A 115 -8.032 -2.294 14.317 1.00 0.00 O ATOM 895 CB LYS A 115 -10.395 -3.928 14.022 1.00 0.00 C ATOM 896 CG LYS A 115 -11.402 -4.988 13.574 1.00 0.00 C ATOM 897 CD LYS A 115 -12.424 -5.225 14.687 1.00 0.00 C ATOM 898 CE LYS A 115 -13.403 -6.320 14.258 1.00 0.00 C ATOM 899 NZ LYS A 115 -14.276 -5.807 13.165 1.00 0.00 N ATOM 0 H LYS A 115 -8.044 -5.139 13.674 1.00 0.00 H new ATOM 0 HA LYS A 115 -9.888 -3.560 11.963 1.00 0.00 H new ATOM 0 HB2 LYS A 115 -9.892 -4.251 14.934 1.00 0.00 H new ATOM 0 HB3 LYS A 115 -10.911 -2.997 14.255 1.00 0.00 H new ATOM 0 HG2 LYS A 115 -11.908 -4.663 12.665 1.00 0.00 H new ATOM 0 HG3 LYS A 115 -10.885 -5.918 13.336 1.00 0.00 H new ATOM 0 HD2 LYS A 115 -11.915 -5.517 15.606 1.00 0.00 H new ATOM 0 HD3 LYS A 115 -12.964 -4.303 14.901 1.00 0.00 H new ATOM 0 HE2 LYS A 115 -12.855 -7.199 13.918 1.00 0.00 H new ATOM 0 HE3 LYS A 115 -14.011 -6.632 15.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 -15.084 -6.449 13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 -14.623 -4.859 13.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 -13.731 -5.754 12.281 1.00 0.00 H new ATOM 913 N LEU A 116 -8.481 -1.545 12.240 1.00 0.00 N ATOM 914 CA LEU A 116 -7.732 -0.297 12.413 1.00 0.00 C ATOM 915 C LEU A 116 -8.685 0.892 12.421 1.00 0.00 C ATOM 916 O LEU A 116 -9.739 0.860 11.786 1.00 0.00 O ATOM 917 CB LEU A 116 -6.723 -0.135 11.276 1.00 0.00 C ATOM 918 CG LEU A 116 -5.935 -1.437 11.101 1.00 0.00 C ATOM 919 CD1 LEU A 116 -4.910 -1.266 9.978 1.00 0.00 C ATOM 920 CD2 LEU A 116 -5.212 -1.785 12.408 1.00 0.00 C ATOM 0 H LEU A 116 -8.916 -1.654 11.324 1.00 0.00 H new ATOM 0 HA LEU A 116 -7.203 -0.336 13.365 1.00 0.00 H new ATOM 0 HB2 LEU A 116 -7.240 0.117 10.350 1.00 0.00 H new ATOM 0 HB3 LEU A 116 -6.042 0.688 11.494 1.00 0.00 H new ATOM 0 HG LEU A 116 -6.623 -2.243 10.846 1.00 0.00 H new ATOM 0 HD11 LEU A 116 -4.349 -2.192 9.853 1.00 0.00 H new ATOM 0 HD12 LEU A 116 -5.426 -1.026 9.048 1.00 0.00 H new ATOM 0 HD13 LEU A 116 -4.224 -0.458 10.231 1.00 0.00 H new ATOM 0 HD21 LEU A 116 -4.653 -2.712 12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 116 -4.525 -0.980 12.669 1.00 0.00 H new ATOM 0 HD23 LEU A 116 -5.944 -1.911 13.206 1.00 0.00 H new ATOM 932 N THR A 117 -8.306 1.938 13.146 1.00 0.00 N ATOM 933 CA THR A 117 -9.136 3.136 13.234 1.00 0.00 C ATOM 934 C THR A 117 -9.015 3.962 11.959 1.00 0.00 C ATOM 935 O THR A 117 -8.170 3.687 11.107 1.00 0.00 O ATOM 936 CB THR A 117 -8.708 3.982 14.434 1.00 0.00 C ATOM 937 OG1 THR A 117 -7.382 4.444 14.235 1.00 0.00 O ATOM 938 CG2 THR A 117 -8.769 3.136 15.707 1.00 0.00 C ATOM 0 H THR A 117 -7.437 1.983 13.678 1.00 0.00 H new ATOM 0 HA THR A 117 -10.174 2.829 13.360 1.00 0.00 H new ATOM 0 HB THR A 117 -9.380 4.834 14.535 1.00 0.00 H new ATOM 0 HG1 THR A 117 -7.106 4.988 15.002 1.00 0.00 H new ATOM 0 HG21 THR A 117 -8.464 3.741 16.561 1.00 0.00 H new ATOM 0 HG22 THR A 117 -9.788 2.781 15.860 1.00 0.00 H new ATOM 0 HG23 THR A 117 -8.099 2.282 15.609 1.00 0.00 H new ATOM 946 N ASP A 118 -9.876 4.966 11.828 1.00 0.00 N ATOM 947 CA ASP A 118 -9.863 5.818 10.648 1.00 0.00 C ATOM 948 C ASP A 118 -8.541 6.575 10.540 1.00 0.00 C ATOM 949 O ASP A 118 -7.995 6.732 9.448 1.00 0.00 O ATOM 950 CB ASP A 118 -11.021 6.818 10.710 1.00 0.00 C ATOM 951 CG ASP A 118 -11.210 7.486 9.352 1.00 0.00 C ATOM 952 OD1 ASP A 118 -10.251 8.050 8.852 1.00 0.00 O ATOM 953 OD2 ASP A 118 -12.313 7.425 8.833 1.00 0.00 O ATOM 0 H ASP A 118 -10.586 5.207 12.520 1.00 0.00 H new ATOM 0 HA ASP A 118 -9.976 5.184 9.769 1.00 0.00 H new ATOM 0 HB2 ASP A 118 -11.938 6.307 11.003 1.00 0.00 H new ATOM 0 HB3 ASP A 118 -10.820 7.573 11.470 1.00 0.00 H new ATOM 958 N GLU A 119 -8.038 7.048 11.677 1.00 0.00 N ATOM 959 CA GLU A 119 -6.790 7.791 11.697 1.00 0.00 C ATOM 960 C GLU A 119 -5.627 6.897 11.282 1.00 0.00 C ATOM 961 O GLU A 119 -4.698 7.346 10.611 1.00 0.00 O ATOM 962 CB GLU A 119 -6.541 8.341 13.101 1.00 0.00 C ATOM 963 CG GLU A 119 -7.659 9.313 13.481 1.00 0.00 C ATOM 964 CD GLU A 119 -7.628 10.533 12.567 1.00 0.00 C ATOM 965 OE1 GLU A 119 -6.590 10.778 11.974 1.00 0.00 O ATOM 966 OE2 GLU A 119 -8.645 11.200 12.466 1.00 0.00 O ATOM 0 H GLU A 119 -8.476 6.929 12.590 1.00 0.00 H new ATOM 0 HA GLU A 119 -6.865 8.617 10.989 1.00 0.00 H new ATOM 0 HB2 GLU A 119 -6.498 7.523 13.820 1.00 0.00 H new ATOM 0 HB3 GLU A 119 -5.577 8.849 13.137 1.00 0.00 H new ATOM 0 HG2 GLU A 119 -8.626 8.815 13.403 1.00 0.00 H new ATOM 0 HG3 GLU A 119 -7.543 9.624 14.519 1.00 0.00 H new ATOM 973 N GLU A 120 -5.684 5.634 11.687 1.00 0.00 N ATOM 974 CA GLU A 120 -4.627 4.687 11.349 1.00 0.00 C ATOM 975 C GLU A 120 -4.579 4.448 9.845 1.00 0.00 C ATOM 976 O GLU A 120 -3.505 4.368 9.257 1.00 0.00 O ATOM 977 CB GLU A 120 -4.867 3.358 12.072 1.00 0.00 C ATOM 978 CG GLU A 120 -4.511 3.507 13.552 1.00 0.00 C ATOM 979 CD GLU A 120 -4.838 2.219 14.299 1.00 0.00 C ATOM 980 OE1 GLU A 120 -5.961 2.093 14.760 1.00 0.00 O ATOM 981 OE2 GLU A 120 -3.961 1.377 14.399 1.00 0.00 O ATOM 0 H GLU A 120 -6.443 5.244 12.245 1.00 0.00 H new ATOM 0 HA GLU A 120 -3.673 5.108 11.667 1.00 0.00 H new ATOM 0 HB2 GLU A 120 -5.910 3.058 11.967 1.00 0.00 H new ATOM 0 HB3 GLU A 120 -4.262 2.572 11.620 1.00 0.00 H new ATOM 0 HG2 GLU A 120 -3.451 3.740 13.658 1.00 0.00 H new ATOM 0 HG3 GLU A 120 -5.065 4.339 13.986 1.00 0.00 H new ATOM 988 N VAL A 121 -5.748 4.338 9.229 1.00 0.00 N ATOM 989 CA VAL A 121 -5.824 4.102 7.793 1.00 0.00 C ATOM 990 C VAL A 121 -5.143 5.235 7.031 1.00 0.00 C ATOM 991 O VAL A 121 -4.399 4.996 6.081 1.00 0.00 O ATOM 992 CB VAL A 121 -7.288 3.996 7.358 1.00 0.00 C ATOM 993 CG1 VAL A 121 -7.366 3.918 5.830 1.00 0.00 C ATOM 994 CG2 VAL A 121 -7.909 2.734 7.962 1.00 0.00 C ATOM 0 H VAL A 121 -6.652 4.408 9.697 1.00 0.00 H new ATOM 0 HA VAL A 121 -5.311 3.167 7.567 1.00 0.00 H new ATOM 0 HB VAL A 121 -7.832 4.874 7.705 1.00 0.00 H new ATOM 0 HG11 VAL A 121 -8.409 3.843 5.522 1.00 0.00 H new ATOM 0 HG12 VAL A 121 -6.924 4.815 5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 121 -6.821 3.041 5.482 1.00 0.00 H new ATOM 0 HG21 VAL A 121 -8.951 2.658 7.653 1.00 0.00 H new ATOM 0 HG22 VAL A 121 -7.362 1.857 7.615 1.00 0.00 H new ATOM 0 HG23 VAL A 121 -7.856 2.787 9.049 1.00 0.00 H new ATOM 1004 N ASP A 122 -5.409 6.467 7.449 1.00 0.00 N ATOM 1005 CA ASP A 122 -4.821 7.627 6.791 1.00 0.00 C ATOM 1006 C ASP A 122 -3.299 7.558 6.845 1.00 0.00 C ATOM 1007 O ASP A 122 -2.619 7.816 5.852 1.00 0.00 O ATOM 1008 CB ASP A 122 -5.295 8.909 7.477 1.00 0.00 C ATOM 1009 CG ASP A 122 -4.973 10.118 6.604 1.00 0.00 C ATOM 1010 OD1 ASP A 122 -5.530 10.208 5.523 1.00 0.00 O ATOM 1011 OD2 ASP A 122 -4.174 10.935 7.030 1.00 0.00 O ATOM 0 H ASP A 122 -6.022 6.687 8.234 1.00 0.00 H new ATOM 0 HA ASP A 122 -5.139 7.630 5.748 1.00 0.00 H new ATOM 0 HB2 ASP A 122 -6.368 8.858 7.660 1.00 0.00 H new ATOM 0 HB3 ASP A 122 -4.811 9.012 8.448 1.00 0.00 H new ATOM 1016 N GLU A 123 -2.770 7.204 8.010 1.00 0.00 N ATOM 1017 CA GLU A 123 -1.324 7.104 8.182 1.00 0.00 C ATOM 1018 C GLU A 123 -0.748 6.031 7.262 1.00 0.00 C ATOM 1019 O GLU A 123 0.305 6.219 6.657 1.00 0.00 O ATOM 1020 CB GLU A 123 -0.991 6.759 9.635 1.00 0.00 C ATOM 1021 CG GLU A 123 -1.371 7.933 10.538 1.00 0.00 C ATOM 1022 CD GLU A 123 -1.087 7.584 11.995 1.00 0.00 C ATOM 1023 OE1 GLU A 123 -0.615 6.486 12.240 1.00 0.00 O ATOM 1024 OE2 GLU A 123 -1.345 8.420 12.845 1.00 0.00 O ATOM 0 H GLU A 123 -3.314 6.983 8.844 1.00 0.00 H new ATOM 0 HA GLU A 123 -0.881 8.066 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 123 -1.531 5.862 9.940 1.00 0.00 H new ATOM 0 HB3 GLU A 123 0.072 6.540 9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 123 -0.807 8.820 10.251 1.00 0.00 H new ATOM 0 HG3 GLU A 123 -2.427 8.172 10.412 1.00 0.00 H new ATOM 1031 N MET A 124 -1.447 4.905 7.161 1.00 0.00 N ATOM 1032 CA MET A 124 -0.991 3.810 6.311 1.00 0.00 C ATOM 1033 C MET A 124 -0.923 4.253 4.856 1.00 0.00 C ATOM 1034 O MET A 124 0.051 3.974 4.156 1.00 0.00 O ATOM 1035 CB MET A 124 -1.949 2.624 6.440 1.00 0.00 C ATOM 1036 CG MET A 124 -1.862 2.044 7.852 1.00 0.00 C ATOM 1037 SD MET A 124 -0.301 1.153 8.047 1.00 0.00 S ATOM 1038 CE MET A 124 -0.926 -0.490 7.610 1.00 0.00 C ATOM 0 H MET A 124 -2.323 4.727 7.652 1.00 0.00 H new ATOM 0 HA MET A 124 0.007 3.513 6.633 1.00 0.00 H new ATOM 0 HB2 MET A 124 -2.970 2.944 6.230 1.00 0.00 H new ATOM 0 HB3 MET A 124 -1.697 1.859 5.706 1.00 0.00 H new ATOM 0 HG2 MET A 124 -1.930 2.844 8.589 1.00 0.00 H new ATOM 0 HG3 MET A 124 -2.701 1.372 8.032 1.00 0.00 H new ATOM 0 HE1 MET A 124 -0.114 -1.215 7.665 1.00 0.00 H new ATOM 0 HE2 MET A 124 -1.715 -0.776 8.306 1.00 0.00 H new ATOM 0 HE3 MET A 124 -1.326 -0.469 6.596 1.00 0.00 H new ATOM 1048 N ILE A 125 -1.962 4.948 4.401 1.00 0.00 N ATOM 1049 CA ILE A 125 -1.995 5.420 3.027 1.00 0.00 C ATOM 1050 C ILE A 125 -0.870 6.404 2.761 1.00 0.00 C ATOM 1051 O ILE A 125 -0.125 6.248 1.804 1.00 0.00 O ATOM 1052 CB ILE A 125 -3.345 6.098 2.743 1.00 0.00 C ATOM 1053 CG1 ILE A 125 -4.452 5.031 2.671 1.00 0.00 C ATOM 1054 CG2 ILE A 125 -3.276 6.869 1.413 1.00 0.00 C ATOM 1055 CD1 ILE A 125 -4.546 4.466 1.240 1.00 0.00 C ATOM 0 H ILE A 125 -2.781 5.193 4.958 1.00 0.00 H new ATOM 0 HA ILE A 125 -1.866 4.561 2.369 1.00 0.00 H new ATOM 0 HB ILE A 125 -3.571 6.799 3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 125 -4.240 4.227 3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 125 -5.408 5.466 2.963 1.00 0.00 H new ATOM 0 HG21 ILE A 125 -4.236 7.347 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 125 -2.498 7.630 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 125 -3.045 6.177 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 125 -5.332 3.712 1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 125 -4.779 5.273 0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 125 -3.593 4.014 0.964 1.00 0.00 H new ATOM 1067 N ARG A 126 -0.764 7.418 3.606 1.00 0.00 N ATOM 1068 CA ARG A 126 0.265 8.436 3.434 1.00 0.00 C ATOM 1069 C ARG A 126 1.652 7.809 3.451 1.00 0.00 C ATOM 1070 O ARG A 126 2.501 8.140 2.625 1.00 0.00 O ATOM 1071 CB ARG A 126 0.160 9.473 4.555 1.00 0.00 C ATOM 1072 CG ARG A 126 1.189 10.583 4.324 1.00 0.00 C ATOM 1073 CD ARG A 126 1.040 11.652 5.406 1.00 0.00 C ATOM 1074 NE ARG A 126 1.940 12.770 5.136 1.00 0.00 N ATOM 1075 CZ ARG A 126 1.572 13.778 4.351 1.00 0.00 C ATOM 1076 NH1 ARG A 126 0.516 14.484 4.649 1.00 0.00 N ATOM 1077 NH2 ARG A 126 2.265 14.057 3.282 1.00 0.00 N ATOM 0 H ARG A 126 -1.372 7.559 4.413 1.00 0.00 H new ATOM 0 HA ARG A 126 0.112 8.920 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 126 -0.845 9.894 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 126 0.332 8.998 5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 126 2.197 10.169 4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 126 1.046 11.026 3.338 1.00 0.00 H new ATOM 0 HD2 ARG A 126 0.009 12.005 5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 126 1.262 11.224 6.384 1.00 0.00 H new ATOM 0 HE ARG A 126 2.869 12.778 5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 126 -0.027 14.262 5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 126 0.233 15.257 4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 126 3.088 13.502 3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 126 1.984 14.830 2.679 1.00 0.00 H new ATOM 1091 N GLU A 127 1.873 6.900 4.390 1.00 0.00 N ATOM 1092 CA GLU A 127 3.160 6.230 4.501 1.00 0.00 C ATOM 1093 C GLU A 127 3.428 5.363 3.277 1.00 0.00 C ATOM 1094 O GLU A 127 4.572 5.216 2.849 1.00 0.00 O ATOM 1095 CB GLU A 127 3.190 5.362 5.761 1.00 0.00 C ATOM 1096 CG GLU A 127 3.289 6.256 6.997 1.00 0.00 C ATOM 1097 CD GLU A 127 3.185 5.411 8.263 1.00 0.00 C ATOM 1098 OE1 GLU A 127 2.999 4.212 8.137 1.00 0.00 O ATOM 1099 OE2 GLU A 127 3.288 5.976 9.339 1.00 0.00 O ATOM 0 H GLU A 127 1.182 6.611 5.082 1.00 0.00 H new ATOM 0 HA GLU A 127 3.937 6.992 4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 127 2.290 4.749 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 127 4.039 4.679 5.724 1.00 0.00 H new ATOM 0 HG2 GLU A 127 4.234 6.798 6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 127 2.494 7.001 6.981 1.00 0.00 H new ATOM 1106 N ALA A 128 2.370 4.771 2.732 1.00 0.00 N ATOM 1107 CA ALA A 128 2.507 3.905 1.567 1.00 0.00 C ATOM 1108 C ALA A 128 2.460 4.716 0.275 1.00 0.00 C ATOM 1109 O ALA A 128 3.023 4.309 -0.741 1.00 0.00 O ATOM 1110 CB ALA A 128 1.379 2.870 1.559 1.00 0.00 C ATOM 0 H ALA A 128 1.415 4.874 3.075 1.00 0.00 H new ATOM 0 HA ALA A 128 3.472 3.402 1.626 1.00 0.00 H new ATOM 0 HB1 ALA A 128 1.484 2.224 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 128 1.432 2.267 2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 128 0.417 3.381 1.518 1.00 0.00 H new ATOM 1116 N ASP A 129 1.785 5.859 0.321 1.00 0.00 N ATOM 1117 CA ASP A 129 1.662 6.710 -0.855 1.00 0.00 C ATOM 1118 C ASP A 129 3.031 7.217 -1.291 1.00 0.00 C ATOM 1119 O ASP A 129 3.658 8.022 -0.603 1.00 0.00 O ATOM 1120 CB ASP A 129 0.755 7.899 -0.547 1.00 0.00 C ATOM 1121 CG ASP A 129 0.359 8.597 -1.834 1.00 0.00 C ATOM 1122 OD1 ASP A 129 0.920 8.268 -2.864 1.00 0.00 O ATOM 1123 OD2 ASP A 129 -0.503 9.449 -1.767 1.00 0.00 O ATOM 0 H ASP A 129 1.318 6.215 1.155 1.00 0.00 H new ATOM 0 HA ASP A 129 1.227 6.121 -1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 129 -0.136 7.560 -0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 129 1.270 8.598 0.112 1.00 0.00 H new ATOM 1128 N ILE A 130 3.502 6.721 -2.432 1.00 0.00 N ATOM 1129 CA ILE A 130 4.805 7.118 -2.945 1.00 0.00 C ATOM 1130 C ILE A 130 4.792 8.568 -3.403 1.00 0.00 C ATOM 1131 O ILE A 130 5.737 9.316 -3.150 1.00 0.00 O ATOM 1132 CB ILE A 130 5.198 6.218 -4.117 1.00 0.00 C ATOM 1133 CG1 ILE A 130 5.062 4.753 -3.696 1.00 0.00 C ATOM 1134 CG2 ILE A 130 6.653 6.496 -4.512 1.00 0.00 C ATOM 1135 CD1 ILE A 130 5.846 4.491 -2.404 1.00 0.00 C ATOM 0 H ILE A 130 3.003 6.048 -3.014 1.00 0.00 H new ATOM 0 HA ILE A 130 5.533 7.014 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 130 4.545 6.421 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 130 4.011 4.507 -3.547 1.00 0.00 H new ATOM 0 HG13 ILE A 130 5.431 4.104 -4.490 1.00 0.00 H new ATOM 0 HG21 ILE A 130 6.932 5.854 -5.347 1.00 0.00 H new ATOM 0 HG22 ILE A 130 6.757 7.540 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 130 7.306 6.292 -3.663 1.00 0.00 H new ATOM 0 HD11 ILE A 130 5.738 3.444 -2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 130 6.900 4.716 -2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 130 5.457 5.126 -1.608 1.00 0.00 H new ATOM 1147 N ASP A 131 3.735 8.949 -4.110 1.00 0.00 N ATOM 1148 CA ASP A 131 3.620 10.308 -4.636 1.00 0.00 C ATOM 1149 C ASP A 131 2.744 11.166 -3.733 1.00 0.00 C ATOM 1150 O ASP A 131 2.332 12.260 -4.116 1.00 0.00 O ATOM 1151 CB ASP A 131 3.027 10.269 -6.045 1.00 0.00 C ATOM 1152 CG ASP A 131 1.673 9.570 -6.024 1.00 0.00 C ATOM 1153 OD1 ASP A 131 1.156 9.359 -4.943 1.00 0.00 O ATOM 1154 OD2 ASP A 131 1.173 9.258 -7.093 1.00 0.00 O ATOM 0 H ASP A 131 2.947 8.341 -4.333 1.00 0.00 H new ATOM 0 HA ASP A 131 4.616 10.749 -4.671 1.00 0.00 H new ATOM 0 HB2 ASP A 131 2.916 11.283 -6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 131 3.705 9.745 -6.719 1.00 0.00 H new ATOM 1159 N GLY A 132 2.469 10.668 -2.531 1.00 0.00 N ATOM 1160 CA GLY A 132 1.648 11.411 -1.581 1.00 0.00 C ATOM 1161 C GLY A 132 0.444 12.034 -2.275 1.00 0.00 C ATOM 1162 O GLY A 132 0.043 13.152 -1.957 1.00 0.00 O ATOM 0 H GLY A 132 2.798 9.763 -2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 132 1.311 10.745 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 132 2.246 12.192 -1.110 1.00 0.00 H new ATOM 1166 N ASP A 133 -0.117 11.313 -3.243 1.00 0.00 N ATOM 1167 CA ASP A 133 -1.265 11.820 -3.986 1.00 0.00 C ATOM 1168 C ASP A 133 -2.546 11.650 -3.180 1.00 0.00 C ATOM 1169 O ASP A 133 -3.609 12.119 -3.581 1.00 0.00 O ATOM 1170 CB ASP A 133 -1.398 11.070 -5.314 1.00 0.00 C ATOM 1171 CG ASP A 133 -1.481 9.568 -5.060 1.00 0.00 C ATOM 1172 OD1 ASP A 133 -1.028 9.140 -4.016 1.00 0.00 O ATOM 1173 OD2 ASP A 133 -1.991 8.868 -5.918 1.00 0.00 O ATOM 0 H ASP A 133 0.201 10.387 -3.528 1.00 0.00 H new ATOM 0 HA ASP A 133 -1.108 12.881 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 133 -2.289 11.407 -5.844 1.00 0.00 H new ATOM 0 HB3 ASP A 133 -0.544 11.292 -5.954 1.00 0.00 H new ATOM 1178 N GLY A 134 -2.438 10.984 -2.035 1.00 0.00 N ATOM 1179 CA GLY A 134 -3.594 10.760 -1.173 1.00 0.00 C ATOM 1180 C GLY A 134 -4.288 9.451 -1.524 1.00 0.00 C ATOM 1181 O GLY A 134 -5.247 9.050 -0.864 1.00 0.00 O ATOM 0 H GLY A 134 -1.565 10.591 -1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 134 -3.277 10.740 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 134 -4.296 11.588 -1.277 1.00 0.00 H new ATOM 1185 N GLN A 135 -3.800 8.785 -2.566 1.00 0.00 N ATOM 1186 CA GLN A 135 -4.385 7.518 -2.997 1.00 0.00 C ATOM 1187 C GLN A 135 -3.331 6.645 -3.662 1.00 0.00 C ATOM 1188 O GLN A 135 -2.228 7.103 -3.958 1.00 0.00 O ATOM 1189 CB GLN A 135 -5.533 7.775 -3.973 1.00 0.00 C ATOM 1190 CG GLN A 135 -5.007 8.530 -5.192 1.00 0.00 C ATOM 1191 CD GLN A 135 -6.162 8.901 -6.115 1.00 0.00 C ATOM 1192 OE1 GLN A 135 -6.686 8.047 -6.829 1.00 0.00 O ATOM 1193 NE2 GLN A 135 -6.589 10.134 -6.147 1.00 0.00 N ATOM 0 H GLN A 135 -3.006 9.098 -3.125 1.00 0.00 H new ATOM 0 HA GLN A 135 -4.770 6.999 -2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 135 -5.980 6.830 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 135 -6.317 8.353 -3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 135 -4.482 9.430 -4.873 1.00 0.00 H new ATOM 0 HG3 GLN A 135 -4.286 7.913 -5.728 1.00 0.00 H new ATOM 0 HE21 GLN A 135 -6.153 10.840 -5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 135 -7.359 10.391 -6.765 1.00 0.00 H new ATOM 1202 N VAL A 136 -3.676 5.382 -3.899 1.00 0.00 N ATOM 1203 CA VAL A 136 -2.747 4.447 -4.534 1.00 0.00 C ATOM 1204 C VAL A 136 -3.104 4.256 -6.003 1.00 0.00 C ATOM 1205 O VAL A 136 -4.219 3.856 -6.336 1.00 0.00 O ATOM 1206 CB VAL A 136 -2.798 3.098 -3.818 1.00 0.00 C ATOM 1207 CG1 VAL A 136 -1.866 2.112 -4.524 1.00 0.00 C ATOM 1208 CG2 VAL A 136 -2.345 3.277 -2.367 1.00 0.00 C ATOM 0 H VAL A 136 -4.585 4.983 -3.664 1.00 0.00 H new ATOM 0 HA VAL A 136 -1.740 4.859 -4.465 1.00 0.00 H new ATOM 0 HB VAL A 136 -3.817 2.712 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 136 -1.901 1.149 -4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 136 -2.185 1.987 -5.559 1.00 0.00 H new ATOM 0 HG13 VAL A 136 -0.846 2.496 -4.503 1.00 0.00 H new ATOM 0 HG21 VAL A 136 -2.380 2.316 -1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 136 -1.325 3.661 -2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 136 -3.007 3.982 -1.864 1.00 0.00 H new ATOM 1218 N ASN A 137 -2.146 4.545 -6.881 1.00 0.00 N ATOM 1219 CA ASN A 137 -2.363 4.401 -8.319 1.00 0.00 C ATOM 1220 C ASN A 137 -1.941 3.012 -8.784 1.00 0.00 C ATOM 1221 O ASN A 137 -1.238 2.295 -8.072 1.00 0.00 O ATOM 1222 CB ASN A 137 -1.565 5.459 -9.079 1.00 0.00 C ATOM 1223 CG ASN A 137 -2.098 6.850 -8.750 1.00 0.00 C ATOM 1224 OD1 ASN A 137 -3.233 6.973 -8.118 1.00 0.00 O flip ATOM 1225 ND2 ASN A 137 -1.460 7.852 -9.074 1.00 0.00 N flip ATOM 0 H ASN A 137 -1.217 4.878 -6.624 1.00 0.00 H new ATOM 0 HA ASN A 137 -3.425 4.536 -8.522 1.00 0.00 H new ATOM 0 HB2 ASN A 137 -0.510 5.392 -8.812 1.00 0.00 H new ATOM 0 HB3 ASN A 137 -1.635 5.278 -10.152 1.00 0.00 H new ATOM 0 HD21 ASN A 137 -0.573 7.754 -9.568 1.00 0.00 H new ATOM 0 HD22 ASN A 137 -1.818 8.780 -8.848 1.00 0.00 H new ATOM 1232 N TYR A 138 -2.382 2.634 -9.980 1.00 0.00 N ATOM 1233 CA TYR A 138 -2.050 1.323 -10.525 1.00 0.00 C ATOM 1234 C TYR A 138 -0.538 1.167 -10.656 1.00 0.00 C ATOM 1235 O TYR A 138 0.031 0.163 -10.231 1.00 0.00 O ATOM 1236 CB TYR A 138 -2.698 1.153 -11.899 1.00 0.00 C ATOM 1237 CG TYR A 138 -2.366 -0.214 -12.448 1.00 0.00 C ATOM 1238 CD1 TYR A 138 -3.094 -1.333 -12.026 1.00 0.00 C ATOM 1239 CD2 TYR A 138 -1.330 -0.364 -13.378 1.00 0.00 C ATOM 1240 CE1 TYR A 138 -2.786 -2.601 -12.533 1.00 0.00 C ATOM 1241 CE2 TYR A 138 -1.022 -1.632 -13.885 1.00 0.00 C ATOM 1242 CZ TYR A 138 -1.750 -2.751 -13.462 1.00 0.00 C ATOM 1243 OH TYR A 138 -1.446 -4.001 -13.962 1.00 0.00 O ATOM 0 H TYR A 138 -2.965 3.212 -10.585 1.00 0.00 H new ATOM 0 HA TYR A 138 -2.428 0.560 -9.845 1.00 0.00 H new ATOM 0 HB2 TYR A 138 -3.779 1.272 -11.820 1.00 0.00 H new ATOM 0 HB3 TYR A 138 -2.341 1.926 -12.579 1.00 0.00 H new ATOM 0 HD1 TYR A 138 -3.893 -1.218 -11.309 1.00 0.00 H new ATOM 0 HD2 TYR A 138 -0.768 0.499 -13.704 1.00 0.00 H new ATOM 0 HE1 TYR A 138 -3.348 -3.464 -12.207 1.00 0.00 H new ATOM 0 HE2 TYR A 138 -0.223 -1.747 -14.602 1.00 0.00 H new ATOM 0 HH TYR A 138 -0.702 -3.928 -14.596 1.00 0.00 H new ATOM 1253 N GLU A 139 0.106 2.171 -11.239 1.00 0.00 N ATOM 1254 CA GLU A 139 1.556 2.135 -11.416 1.00 0.00 C ATOM 1255 C GLU A 139 2.253 1.982 -10.068 1.00 0.00 C ATOM 1256 O GLU A 139 3.220 1.230 -9.941 1.00 0.00 O ATOM 1257 CB GLU A 139 2.031 3.421 -12.095 1.00 0.00 C ATOM 1258 CG GLU A 139 1.539 3.449 -13.542 1.00 0.00 C ATOM 1259 CD GLU A 139 1.950 4.757 -14.209 1.00 0.00 C ATOM 1260 OE1 GLU A 139 2.520 5.593 -13.527 1.00 0.00 O ATOM 1261 OE2 GLU A 139 1.685 4.906 -15.391 1.00 0.00 O ATOM 0 H GLU A 139 -0.346 3.013 -11.595 1.00 0.00 H new ATOM 0 HA GLU A 139 1.807 1.280 -12.043 1.00 0.00 H new ATOM 0 HB2 GLU A 139 1.654 4.290 -11.555 1.00 0.00 H new ATOM 0 HB3 GLU A 139 3.119 3.477 -12.069 1.00 0.00 H new ATOM 0 HG2 GLU A 139 1.955 2.605 -14.092 1.00 0.00 H new ATOM 0 HG3 GLU A 139 0.454 3.343 -13.568 1.00 0.00 H new ATOM 1268 N GLU A 140 1.755 2.696 -9.064 1.00 0.00 N ATOM 1269 CA GLU A 140 2.338 2.626 -7.729 1.00 0.00 C ATOM 1270 C GLU A 140 1.948 1.319 -7.045 1.00 0.00 C ATOM 1271 O GLU A 140 2.701 0.787 -6.228 1.00 0.00 O ATOM 1272 CB GLU A 140 1.858 3.810 -6.887 1.00 0.00 C ATOM 1273 CG GLU A 140 2.453 5.106 -7.443 1.00 0.00 C ATOM 1274 CD GLU A 140 1.777 6.310 -6.797 1.00 0.00 C ATOM 1275 OE1 GLU A 140 0.696 6.664 -7.237 1.00 0.00 O ATOM 1276 OE2 GLU A 140 2.349 6.861 -5.871 1.00 0.00 O ATOM 0 H GLU A 140 0.956 3.325 -9.148 1.00 0.00 H new ATOM 0 HA GLU A 140 3.423 2.665 -7.822 1.00 0.00 H new ATOM 0 HB2 GLU A 140 0.769 3.862 -6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 140 2.158 3.676 -5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 140 3.526 5.135 -7.251 1.00 0.00 H new ATOM 0 HG3 GLU A 140 2.321 5.142 -8.524 1.00 0.00 H new ATOM 1283 N PHE A 141 0.767 0.807 -7.383 1.00 0.00 N ATOM 1284 CA PHE A 141 0.292 -0.438 -6.793 1.00 0.00 C ATOM 1285 C PHE A 141 1.248 -1.578 -7.127 1.00 0.00 C ATOM 1286 O PHE A 141 1.657 -2.336 -6.249 1.00 0.00 O ATOM 1287 CB PHE A 141 -1.106 -0.762 -7.323 1.00 0.00 C ATOM 1288 CG PHE A 141 -1.631 -2.002 -6.635 1.00 0.00 C ATOM 1289 CD1 PHE A 141 -1.914 -1.970 -5.263 1.00 0.00 C ATOM 1290 CD2 PHE A 141 -1.835 -3.180 -7.364 1.00 0.00 C ATOM 1291 CE1 PHE A 141 -2.400 -3.116 -4.623 1.00 0.00 C ATOM 1292 CE2 PHE A 141 -2.321 -4.323 -6.724 1.00 0.00 C ATOM 1293 CZ PHE A 141 -2.603 -4.293 -5.354 1.00 0.00 C ATOM 0 H PHE A 141 0.128 1.231 -8.056 1.00 0.00 H new ATOM 0 HA PHE A 141 0.248 -0.321 -5.710 1.00 0.00 H new ATOM 0 HB2 PHE A 141 -1.778 0.078 -7.145 1.00 0.00 H new ATOM 0 HB3 PHE A 141 -1.071 -0.919 -8.401 1.00 0.00 H new ATOM 0 HD1 PHE A 141 -1.757 -1.062 -4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 141 -1.617 -3.205 -8.421 1.00 0.00 H new ATOM 0 HE1 PHE A 141 -2.618 -3.092 -3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 141 -2.479 -5.231 -7.288 1.00 0.00 H new ATOM 0 HZ PHE A 141 -2.977 -5.178 -4.860 1.00 0.00 H new ATOM 1303 N VAL A 142 1.597 -1.701 -8.403 1.00 0.00 N ATOM 1304 CA VAL A 142 2.499 -2.760 -8.837 1.00 0.00 C ATOM 1305 C VAL A 142 3.824 -2.657 -8.087 1.00 0.00 C ATOM 1306 O VAL A 142 4.347 -3.655 -7.596 1.00 0.00 O ATOM 1307 CB VAL A 142 2.753 -2.640 -10.344 1.00 0.00 C ATOM 1308 CG1 VAL A 142 3.861 -3.616 -10.760 1.00 0.00 C ATOM 1309 CG2 VAL A 142 1.469 -2.975 -11.106 1.00 0.00 C ATOM 0 H VAL A 142 1.272 -1.086 -9.149 1.00 0.00 H new ATOM 0 HA VAL A 142 2.040 -3.725 -8.623 1.00 0.00 H new ATOM 0 HB VAL A 142 3.061 -1.621 -10.578 1.00 0.00 H new ATOM 0 HG11 VAL A 142 4.039 -3.529 -11.832 1.00 0.00 H new ATOM 0 HG12 VAL A 142 4.777 -3.379 -10.219 1.00 0.00 H new ATOM 0 HG13 VAL A 142 3.555 -4.635 -10.525 1.00 0.00 H new ATOM 0 HG21 VAL A 142 1.649 -2.890 -12.178 1.00 0.00 H new ATOM 0 HG22 VAL A 142 1.161 -3.993 -10.870 1.00 0.00 H new ATOM 0 HG23 VAL A 142 0.681 -2.281 -10.814 1.00 0.00 H new ATOM 1319 N GLN A 143 4.356 -1.443 -7.995 1.00 0.00 N ATOM 1320 CA GLN A 143 5.616 -1.229 -7.290 1.00 0.00 C ATOM 1321 C GLN A 143 5.466 -1.575 -5.812 1.00 0.00 C ATOM 1322 O GLN A 143 6.291 -2.286 -5.245 1.00 0.00 O ATOM 1323 CB GLN A 143 6.048 0.231 -7.435 1.00 0.00 C ATOM 1324 CG GLN A 143 6.471 0.497 -8.880 1.00 0.00 C ATOM 1325 CD GLN A 143 6.819 1.971 -9.060 1.00 0.00 C ATOM 1326 OE1 GLN A 143 5.944 2.832 -8.974 1.00 0.00 O ATOM 1327 NE2 GLN A 143 8.056 2.315 -9.296 1.00 0.00 N ATOM 0 H GLN A 143 3.941 -0.601 -8.394 1.00 0.00 H new ATOM 0 HA GLN A 143 6.375 -1.878 -7.727 1.00 0.00 H new ATOM 0 HB2 GLN A 143 5.228 0.893 -7.157 1.00 0.00 H new ATOM 0 HB3 GLN A 143 6.875 0.446 -6.758 1.00 0.00 H new ATOM 0 HG2 GLN A 143 7.331 -0.122 -9.135 1.00 0.00 H new ATOM 0 HG3 GLN A 143 5.666 0.220 -9.560 1.00 0.00 H new ATOM 0 HE21 GLN A 143 8.780 1.600 -9.367 1.00 0.00 H new ATOM 0 HE22 GLN A 143 8.299 3.299 -9.409 1.00 0.00 H new ATOM 1336 N MET A 144 4.405 -1.068 -5.197 1.00 0.00 N ATOM 1337 CA MET A 144 4.149 -1.326 -3.783 1.00 0.00 C ATOM 1338 C MET A 144 3.981 -2.820 -3.539 1.00 0.00 C ATOM 1339 O MET A 144 4.318 -3.327 -2.473 1.00 0.00 O ATOM 1340 CB MET A 144 2.889 -0.590 -3.331 1.00 0.00 C ATOM 1341 CG MET A 144 2.732 -0.730 -1.815 1.00 0.00 C ATOM 1342 SD MET A 144 1.294 0.224 -1.268 1.00 0.00 S ATOM 1343 CE MET A 144 0.032 -0.755 -2.119 1.00 0.00 C ATOM 0 H MET A 144 3.709 -0.477 -5.652 1.00 0.00 H new ATOM 0 HA MET A 144 5.001 -0.964 -3.208 1.00 0.00 H new ATOM 0 HB2 MET A 144 2.952 0.463 -3.605 1.00 0.00 H new ATOM 0 HB3 MET A 144 2.015 -0.999 -3.837 1.00 0.00 H new ATOM 0 HG2 MET A 144 2.609 -1.779 -1.546 1.00 0.00 H new ATOM 0 HG3 MET A 144 3.631 -0.375 -1.311 1.00 0.00 H new ATOM 0 HE1 MET A 144 -0.921 -0.648 -1.601 1.00 0.00 H new ATOM 0 HE2 MET A 144 -0.071 -0.403 -3.145 1.00 0.00 H new ATOM 0 HE3 MET A 144 0.327 -1.804 -2.123 1.00 0.00 H new ATOM 1353 N MET A 145 3.454 -3.521 -4.536 1.00 0.00 N ATOM 1354 CA MET A 145 3.248 -4.964 -4.427 1.00 0.00 C ATOM 1355 C MET A 145 4.494 -5.727 -4.855 1.00 0.00 C ATOM 1356 O MET A 145 4.765 -6.821 -4.359 1.00 0.00 O ATOM 1357 CB MET A 145 2.063 -5.383 -5.296 1.00 0.00 C ATOM 1358 CG MET A 145 0.772 -4.804 -4.712 1.00 0.00 C ATOM 1359 SD MET A 145 0.407 -5.613 -3.134 1.00 0.00 S ATOM 1360 CE MET A 145 -0.026 -7.242 -3.801 1.00 0.00 C ATOM 0 H MET A 145 3.162 -3.118 -5.426 1.00 0.00 H new ATOM 0 HA MET A 145 3.041 -5.203 -3.384 1.00 0.00 H new ATOM 0 HB2 MET A 145 2.204 -5.029 -6.317 1.00 0.00 H new ATOM 0 HB3 MET A 145 1.998 -6.470 -5.342 1.00 0.00 H new ATOM 0 HG2 MET A 145 0.877 -3.729 -4.566 1.00 0.00 H new ATOM 0 HG3 MET A 145 -0.053 -4.952 -5.408 1.00 0.00 H new ATOM 0 HE1 MET A 145 -0.730 -7.734 -3.130 1.00 0.00 H new ATOM 0 HE2 MET A 145 -0.483 -7.123 -4.783 1.00 0.00 H new ATOM 0 HE3 MET A 145 0.875 -7.849 -3.891 1.00 0.00 H new ATOM 1370 N THR A 146 5.248 -5.151 -5.787 1.00 0.00 N ATOM 1371 CA THR A 146 6.466 -5.793 -6.282 1.00 0.00 C ATOM 1372 C THR A 146 7.700 -5.167 -5.640 1.00 0.00 C ATOM 1373 O THR A 146 8.825 -5.395 -6.082 1.00 0.00 O ATOM 1374 CB THR A 146 6.546 -5.651 -7.809 1.00 0.00 C ATOM 1375 OG1 THR A 146 5.237 -5.713 -8.359 1.00 0.00 O ATOM 1376 CG2 THR A 146 7.399 -6.783 -8.388 1.00 0.00 C ATOM 0 H THR A 146 5.041 -4.248 -6.213 1.00 0.00 H new ATOM 0 HA THR A 146 6.434 -6.850 -6.018 1.00 0.00 H new ATOM 0 HB THR A 146 7.001 -4.693 -8.060 1.00 0.00 H new ATOM 0 HG1 THR A 146 4.862 -4.809 -8.414 1.00 0.00 H new ATOM 0 HG21 THR A 146 7.454 -6.680 -9.472 1.00 0.00 H new ATOM 0 HG22 THR A 146 8.403 -6.733 -7.967 1.00 0.00 H new ATOM 0 HG23 THR A 146 6.948 -7.743 -8.138 1.00 0.00 H new