USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 266 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 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.633 F(o=-1.7,f=-0.63) USER MOD Single : A 37 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.14) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0.001 USER MOD Single : A 42 LYS NZ :NH3+ -169:sc= -0.0266 (180deg=-0.168) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0.063) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.066 USER MOD Single : A 54 ASN : amide:sc= -0.66 K(o=-0.66,f=-3.5!) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.276 F(o=-1.5,f=-0.28) USER MOD Single : A 57 GLN :FLIP amide:sc=-0.00188 F(o=-1.2!,f=-0.0019) USER MOD Single : A 65 HIS : no HD1:sc= -0.0483 X(o=-0.048,f=-0.01) USER MOD Single : A 66 THR OG1 : rot 16:sc= 0.469 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -31.059 3.203 -3.194 1.00 7.30 N ATOM 444 CA PHE A 31 -29.813 3.301 -3.927 1.00 7.33 C ATOM 445 C PHE A 31 -30.112 3.319 -5.410 1.00 7.51 C ATOM 446 O PHE A 31 -29.217 3.485 -6.231 1.00 7.81 O ATOM 447 CB PHE A 31 -28.884 2.131 -3.586 1.00 7.36 C ATOM 448 CG PHE A 31 -28.396 2.139 -2.166 1.00 7.57 C ATOM 449 CD1 PHE A 31 -29.113 1.499 -1.166 1.00 7.97 C ATOM 450 CD2 PHE A 31 -27.213 2.781 -1.831 1.00 7.70 C ATOM 451 CE1 PHE A 31 -28.661 1.501 0.140 1.00 8.50 C ATOM 452 CE2 PHE A 31 -26.755 2.786 -0.527 1.00 8.21 C ATOM 453 CZ PHE A 31 -27.481 2.144 0.459 1.00 8.62 C ATOM 0 HA PHE A 31 -29.305 4.223 -3.644 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -29.410 1.195 -3.774 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -28.025 2.154 -4.256 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -30.035 0.993 -1.411 1.00 7.97 H new ATOM 0 HD2 PHE A 31 -26.643 3.283 -2.599 1.00 7.70 H new ATOM 0 HE1 PHE A 31 -29.230 1.001 0.910 1.00 8.50 H new ATOM 0 HE2 PHE A 31 -25.833 3.290 -0.279 1.00 8.21 H new ATOM 0 HZ PHE A 31 -27.125 2.145 1.479 1.00 8.62 H new ATOM 463 N SER A 32 -31.395 3.123 -5.733 1.00 7.60 N ATOM 464 CA SER A 32 -31.895 3.212 -7.100 1.00 8.12 C ATOM 465 C SER A 32 -31.063 2.356 -8.054 1.00 8.57 C ATOM 466 O SER A 32 -30.790 2.757 -9.184 1.00 9.15 O ATOM 467 CB SER A 32 -31.893 4.673 -7.534 1.00 8.65 C ATOM 468 OG SER A 32 -32.479 5.498 -6.535 1.00 9.33 O ATOM 0 H SER A 32 -32.115 2.897 -5.047 1.00 7.60 H new ATOM 0 HA SER A 32 -32.914 2.825 -7.132 1.00 8.12 H new ATOM 0 HB2 SER A 32 -30.871 4.998 -7.727 1.00 8.65 H new ATOM 0 HB3 SER A 32 -32.443 4.780 -8.469 1.00 8.65 H new ATOM 0 HG SER A 32 -32.466 6.432 -6.833 1.00 9.33 H new ATOM 474 N ASP A 33 -30.676 1.170 -7.566 1.00 8.53 N ATOM 475 CA ASP A 33 -29.840 0.203 -8.300 1.00 9.12 C ATOM 476 C ASP A 33 -28.640 0.854 -8.986 1.00 9.48 C ATOM 477 O ASP A 33 -28.153 0.365 -10.005 1.00 10.03 O ATOM 478 CB ASP A 33 -30.651 -0.641 -9.301 1.00 9.83 C ATOM 479 CG ASP A 33 -31.326 0.145 -10.413 1.00 10.39 C ATOM 480 OD1 ASP A 33 -30.669 0.436 -11.436 1.00 10.73 O ATOM 481 OD2 ASP A 33 -32.539 0.428 -10.288 1.00 10.68 O ATOM 0 H ASP A 33 -30.938 0.847 -6.634 1.00 8.53 H new ATOM 0 HA ASP A 33 -29.450 -0.473 -7.539 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -29.987 -1.379 -9.751 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -31.415 -1.192 -8.752 1.00 9.83 H new ATOM 486 N PHE A 34 -28.136 1.924 -8.381 1.00 9.37 N ATOM 487 CA PHE A 34 -26.922 2.581 -8.852 1.00 9.94 C ATOM 488 C PHE A 34 -25.727 1.659 -8.692 1.00 9.93 C ATOM 489 O PHE A 34 -24.738 1.763 -9.415 1.00 10.33 O ATOM 490 CB PHE A 34 -26.688 3.886 -8.082 1.00 9.89 C ATOM 491 CG PHE A 34 -27.333 5.085 -8.723 1.00 10.10 C ATOM 492 CD1 PHE A 34 -26.746 5.702 -9.815 1.00 10.53 C ATOM 493 CD2 PHE A 34 -28.523 5.596 -8.232 1.00 10.09 C ATOM 494 CE1 PHE A 34 -27.331 6.807 -10.403 1.00 10.95 C ATOM 495 CE2 PHE A 34 -29.113 6.701 -8.817 1.00 10.50 C ATOM 496 CZ PHE A 34 -28.516 7.308 -9.904 1.00 10.92 C ATOM 0 H PHE A 34 -28.553 2.357 -7.557 1.00 9.37 H new ATOM 0 HA PHE A 34 -27.044 2.816 -9.909 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -27.073 3.775 -7.068 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -25.616 4.062 -7.998 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -25.819 5.315 -10.212 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -28.996 5.126 -7.382 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -26.861 7.279 -11.253 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -30.041 7.089 -8.424 1.00 10.50 H new ATOM 0 HZ PHE A 34 -28.975 8.172 -10.362 1.00 10.92 H new ATOM 506 N SER A 35 -25.855 0.749 -7.739 1.00 9.65 N ATOM 507 CA SER A 35 -24.827 -0.230 -7.428 1.00 9.74 C ATOM 508 C SER A 35 -25.250 -0.978 -6.173 1.00 9.44 C ATOM 509 O SER A 35 -24.952 -2.158 -6.012 1.00 9.50 O ATOM 510 CB SER A 35 -23.466 0.440 -7.204 1.00 10.04 C ATOM 511 OG SER A 35 -22.451 -0.520 -6.972 1.00 10.16 O ATOM 0 H SER A 35 -26.686 0.669 -7.153 1.00 9.65 H new ATOM 0 HA SER A 35 -24.718 -0.916 -8.268 1.00 9.74 H new ATOM 0 HB2 SER A 35 -23.207 1.042 -8.075 1.00 10.04 H new ATOM 0 HB3 SER A 35 -23.528 1.119 -6.354 1.00 10.04 H new ATOM 0 HG SER A 35 -21.595 -0.064 -6.834 1.00 10.16 H new ATOM 517 N ASN A 36 -25.959 -0.262 -5.294 1.00 9.30 N ATOM 518 CA ASN A 36 -26.432 -0.792 -4.008 1.00 9.24 C ATOM 519 C ASN A 36 -25.279 -1.019 -3.032 1.00 8.77 C ATOM 520 O ASN A 36 -25.320 -0.544 -1.900 1.00 8.94 O ATOM 521 CB ASN A 36 -27.242 -2.077 -4.187 1.00 9.46 C ATOM 522 CG ASN A 36 -28.593 -1.837 -4.838 1.00 10.11 C ATOM 523 OD1 ASN A 36 -28.703 -2.153 -6.119 1.00 10.51 O flip ATOM 524 ND2 ASN A 36 -29.536 -1.398 -4.187 1.00 10.41 N flip ATOM 0 H ASN A 36 -26.224 0.710 -5.455 1.00 9.30 H new ATOM 0 HA ASN A 36 -27.091 -0.035 -3.582 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -26.671 -2.779 -4.795 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -27.391 -2.545 -3.214 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -29.411 -1.166 -3.202 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -30.444 -1.265 -4.631 1.00 10.41 H new ATOM 531 N ASN A 37 -24.229 -1.700 -3.485 1.00 8.43 N ATOM 532 CA ASN A 37 -23.062 -1.988 -2.650 1.00 8.29 C ATOM 533 C ASN A 37 -22.060 -0.842 -2.788 1.00 7.88 C ATOM 534 O ASN A 37 -20.852 -1.005 -2.638 1.00 7.92 O ATOM 535 CB ASN A 37 -22.434 -3.325 -3.080 1.00 8.59 C ATOM 536 CG ASN A 37 -21.471 -3.907 -2.055 1.00 9.45 C ATOM 537 OD1 ASN A 37 -21.872 -4.652 -1.161 1.00 9.82 O ATOM 538 ND2 ASN A 37 -20.194 -3.584 -2.191 1.00 10.00 N ATOM 0 H ASN A 37 -24.161 -2.066 -4.435 1.00 8.43 H new ATOM 0 HA ASN A 37 -23.358 -2.074 -1.605 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -23.230 -4.046 -3.268 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -21.905 -3.181 -4.022 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -19.502 -3.956 -1.541 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -19.903 -2.963 -2.946 1.00 10.00 H new ATOM 545 N MET A 38 -22.592 0.333 -3.070 1.00 7.75 N ATOM 546 CA MET A 38 -21.782 1.507 -3.319 1.00 7.70 C ATOM 547 C MET A 38 -21.724 2.382 -2.074 1.00 7.11 C ATOM 548 O MET A 38 -20.746 3.089 -1.836 1.00 7.09 O ATOM 549 CB MET A 38 -22.397 2.286 -4.473 1.00 8.48 C ATOM 550 CG MET A 38 -21.472 3.313 -5.082 1.00 9.45 C ATOM 551 SD MET A 38 -22.285 4.269 -6.376 1.00 10.41 S ATOM 552 CE MET A 38 -20.969 5.386 -6.841 1.00 10.82 C ATOM 0 H MET A 38 -23.597 0.498 -3.132 1.00 7.75 H new ATOM 0 HA MET A 38 -20.766 1.205 -3.573 1.00 7.70 H new ATOM 0 HB2 MET A 38 -22.705 1.584 -5.248 1.00 8.48 H new ATOM 0 HB3 MET A 38 -23.298 2.787 -4.120 1.00 8.48 H new ATOM 0 HG2 MET A 38 -21.115 3.987 -4.303 1.00 9.45 H new ATOM 0 HG3 MET A 38 -20.597 2.813 -5.496 1.00 9.45 H new ATOM 0 HE1 MET A 38 -21.316 6.046 -7.636 1.00 10.82 H new ATOM 0 HE2 MET A 38 -20.675 5.982 -5.977 1.00 10.82 H new ATOM 0 HE3 MET A 38 -20.112 4.812 -7.194 1.00 10.82 H new ATOM 562 N GLY A 39 -22.777 2.303 -1.271 1.00 6.94 N ATOM 563 CA GLY A 39 -22.877 3.135 -0.085 1.00 6.72 C ATOM 564 C GLY A 39 -22.310 2.468 1.152 1.00 6.82 C ATOM 565 O GLY A 39 -22.429 2.997 2.258 1.00 7.22 O ATOM 0 H GLY A 39 -23.567 1.675 -1.420 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -22.350 4.073 -0.260 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -23.923 3.385 0.090 1.00 6.72 H new ATOM 569 N SER A 40 -21.694 1.309 0.970 1.00 6.70 N ATOM 570 CA SER A 40 -21.085 0.578 2.075 1.00 7.03 C ATOM 571 C SER A 40 -19.923 1.370 2.660 1.00 6.75 C ATOM 572 O SER A 40 -19.821 1.532 3.875 1.00 7.15 O ATOM 573 CB SER A 40 -20.601 -0.777 1.576 1.00 7.71 C ATOM 574 OG SER A 40 -21.600 -1.403 0.793 1.00 7.71 O ATOM 0 H SER A 40 -21.602 0.852 0.063 1.00 6.70 H new ATOM 0 HA SER A 40 -21.827 0.431 2.860 1.00 7.03 H new ATOM 0 HB2 SER A 40 -19.694 -0.651 0.985 1.00 7.71 H new ATOM 0 HB3 SER A 40 -20.344 -1.412 2.423 1.00 7.71 H new ATOM 0 HG SER A 40 -21.273 -2.272 0.479 1.00 7.71 H new ATOM 580 N ARG A 41 -19.080 1.880 1.767 1.00 6.32 N ATOM 581 CA ARG A 41 -17.931 2.712 2.131 1.00 6.15 C ATOM 582 C ARG A 41 -16.888 1.931 2.933 1.00 6.66 C ATOM 583 O ARG A 41 -17.035 1.718 4.141 1.00 6.86 O ATOM 584 CB ARG A 41 -18.378 3.944 2.923 1.00 5.64 C ATOM 585 CG ARG A 41 -19.378 4.833 2.194 1.00 5.83 C ATOM 586 CD ARG A 41 -18.792 5.440 0.929 1.00 6.30 C ATOM 587 NE ARG A 41 -19.749 6.308 0.236 1.00 6.60 N ATOM 588 CZ ARG A 41 -19.425 7.134 -0.761 1.00 7.29 C ATOM 589 NH1 ARG A 41 -18.177 7.208 -1.200 1.00 7.72 N ATOM 590 NH2 ARG A 41 -20.353 7.890 -1.329 1.00 7.82 N ATOM 0 H ARG A 41 -19.173 1.728 0.763 1.00 6.32 H new ATOM 0 HA ARG A 41 -17.467 3.034 1.199 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -18.821 3.615 3.863 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -17.499 4.537 3.175 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -20.262 4.249 1.939 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -19.705 5.631 2.860 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -17.901 6.014 1.183 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -18.476 4.642 0.258 1.00 6.30 H new ATOM 0 HE ARG A 41 -20.724 6.279 0.535 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -17.452 6.630 -0.775 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -17.941 7.843 -1.963 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -21.319 7.842 -1.005 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -20.102 8.520 -2.091 1.00 7.82 H new ATOM 604 N LYS A 42 -15.834 1.504 2.251 1.00 7.18 N ATOM 605 CA LYS A 42 -14.712 0.841 2.903 1.00 7.95 C ATOM 606 C LYS A 42 -13.542 1.811 2.992 1.00 7.64 C ATOM 607 O LYS A 42 -13.249 2.368 4.048 1.00 7.95 O ATOM 608 CB LYS A 42 -14.277 -0.423 2.147 1.00 8.85 C ATOM 609 CG LYS A 42 -15.226 -1.610 2.291 1.00 9.40 C ATOM 610 CD LYS A 42 -16.464 -1.476 1.413 1.00 8.95 C ATOM 611 CE LYS A 42 -17.413 -2.651 1.607 1.00 9.61 C ATOM 612 NZ LYS A 42 -16.791 -3.944 1.223 1.00 9.98 N ATOM 0 H LYS A 42 -15.732 1.606 1.241 1.00 7.18 H new ATOM 0 HA LYS A 42 -15.031 0.537 3.900 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -14.177 -0.181 1.089 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -13.289 -0.720 2.500 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -14.698 -2.527 2.031 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -15.532 -1.703 3.333 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -16.981 -0.546 1.650 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -16.165 -1.417 0.366 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -17.725 -2.696 2.651 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -18.312 -2.492 1.012 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -17.521 -4.685 1.192 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -16.351 -3.852 0.285 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -16.066 -4.202 1.922 1.00 9.98 H new ATOM 626 N ASN A 43 -12.905 2.029 1.852 1.00 7.18 N ATOM 627 CA ASN A 43 -11.797 2.968 1.749 1.00 6.90 C ATOM 628 C ASN A 43 -11.869 3.691 0.410 1.00 6.59 C ATOM 629 O ASN A 43 -11.244 3.283 -0.562 1.00 7.32 O ATOM 630 CB ASN A 43 -10.448 2.250 1.892 1.00 7.86 C ATOM 631 CG ASN A 43 -9.276 3.220 1.953 1.00 7.89 C ATOM 632 OD1 ASN A 43 -8.745 3.641 0.924 1.00 7.84 O ATOM 633 ND2 ASN A 43 -8.853 3.574 3.159 1.00 8.26 N ATOM 0 H ASN A 43 -13.139 1.563 0.976 1.00 7.18 H new ATOM 0 HA ASN A 43 -11.877 3.692 2.560 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -10.458 1.640 2.795 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -10.310 1.571 1.051 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -8.065 4.214 3.255 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -9.316 3.206 3.990 1.00 8.26 H new ATOM 640 N PRO A 44 -12.700 4.740 0.319 1.00 5.79 N ATOM 641 CA PRO A 44 -12.839 5.521 -0.903 1.00 5.83 C ATOM 642 C PRO A 44 -11.861 6.689 -0.949 1.00 5.83 C ATOM 643 O PRO A 44 -11.908 7.512 -1.863 1.00 6.26 O ATOM 644 CB PRO A 44 -14.275 6.022 -0.794 1.00 5.35 C ATOM 645 CG PRO A 44 -14.476 6.246 0.667 1.00 4.82 C ATOM 646 CD PRO A 44 -13.605 5.234 1.380 1.00 5.18 C ATOM 0 HA PRO A 44 -12.629 4.948 -1.806 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -14.420 6.941 -1.361 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -14.982 5.291 -1.186 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -14.198 7.262 0.946 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -15.524 6.116 0.939 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -13.050 5.690 2.199 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -14.198 4.426 1.808 1.00 5.18 H new ATOM 654 N ASP A 45 -10.983 6.729 0.052 1.00 5.59 N ATOM 655 CA ASP A 45 -10.049 7.832 0.264 1.00 5.67 C ATOM 656 C ASP A 45 -10.784 9.166 0.353 1.00 5.46 C ATOM 657 O ASP A 45 -11.006 9.848 -0.648 1.00 5.44 O ATOM 658 CB ASP A 45 -8.971 7.883 -0.816 1.00 6.26 C ATOM 659 CG ASP A 45 -7.886 8.878 -0.474 1.00 6.73 C ATOM 660 OD1 ASP A 45 -7.773 9.247 0.716 1.00 6.98 O ATOM 661 OD2 ASP A 45 -7.124 9.271 -1.385 1.00 7.06 O ATOM 0 H ASP A 45 -10.900 5.987 0.747 1.00 5.59 H new ATOM 0 HA ASP A 45 -9.551 7.649 1.216 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -8.532 6.893 -0.939 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -9.424 8.152 -1.770 1.00 6.26 H new ATOM 666 N PRO A 46 -11.199 9.543 1.565 1.00 5.77 N ATOM 667 CA PRO A 46 -11.935 10.780 1.792 1.00 6.07 C ATOM 668 C PRO A 46 -11.027 11.999 1.878 1.00 6.28 C ATOM 669 O PRO A 46 -11.505 13.130 1.972 1.00 6.83 O ATOM 670 CB PRO A 46 -12.629 10.555 3.144 1.00 6.80 C ATOM 671 CG PRO A 46 -12.244 9.174 3.587 1.00 6.93 C ATOM 672 CD PRO A 46 -11.012 8.798 2.812 1.00 6.33 C ATOM 0 HA PRO A 46 -12.620 10.985 0.969 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -12.312 11.300 3.873 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -13.711 10.645 3.046 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -12.048 9.152 4.659 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -13.052 8.467 3.396 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -10.099 9.091 3.330 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -10.950 7.723 2.640 1.00 6.33 H new ATOM 680 N LEU A 47 -9.721 11.772 1.844 1.00 6.19 N ATOM 681 CA LEU A 47 -8.758 12.849 2.035 1.00 6.74 C ATOM 682 C LEU A 47 -7.686 12.830 0.946 1.00 6.79 C ATOM 683 O LEU A 47 -7.669 13.695 0.068 1.00 7.54 O ATOM 684 CB LEU A 47 -8.092 12.729 3.414 1.00 7.04 C ATOM 685 CG LEU A 47 -9.046 12.697 4.615 1.00 7.00 C ATOM 686 CD1 LEU A 47 -8.270 12.487 5.907 1.00 6.92 C ATOM 687 CD2 LEU A 47 -9.853 13.984 4.690 1.00 7.53 C ATOM 0 H LEU A 47 -9.304 10.854 1.686 1.00 6.19 H new ATOM 0 HA LEU A 47 -9.298 13.794 1.973 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -7.490 11.821 3.428 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -7.407 13.568 3.540 1.00 7.04 H new ATOM 0 HG LEU A 47 -9.734 11.862 4.483 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -8.963 12.467 6.748 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -7.731 11.541 5.858 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -7.560 13.303 6.041 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -10.524 13.943 5.548 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -9.177 14.832 4.798 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -10.438 14.101 3.777 1.00 7.53 H new ATOM 699 N ALA A 48 -6.821 11.817 1.014 1.00 6.28 N ATOM 700 CA ALA A 48 -5.653 11.674 0.138 1.00 6.64 C ATOM 701 C ALA A 48 -4.761 10.577 0.702 1.00 6.21 C ATOM 702 O ALA A 48 -4.138 9.799 -0.019 1.00 6.37 O ATOM 703 CB ALA A 48 -4.866 12.977 0.029 1.00 7.26 C ATOM 0 H ALA A 48 -6.912 11.059 1.690 1.00 6.28 H new ATOM 0 HA ALA A 48 -5.995 11.416 -0.864 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -4.009 12.830 -0.628 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -5.508 13.757 -0.381 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -4.518 13.276 1.018 1.00 7.26 H new ATOM 709 N THR A 49 -4.707 10.541 2.023 1.00 5.97 N ATOM 710 CA THR A 49 -3.999 9.513 2.761 1.00 5.78 C ATOM 711 C THR A 49 -4.610 9.431 4.147 1.00 5.51 C ATOM 712 O THR A 49 -5.329 8.491 4.470 1.00 5.78 O ATOM 713 CB THR A 49 -2.485 9.812 2.903 1.00 5.98 C ATOM 714 OG1 THR A 49 -1.917 10.128 1.625 1.00 6.42 O ATOM 715 CG2 THR A 49 -1.754 8.617 3.494 1.00 6.50 C ATOM 0 H THR A 49 -5.160 11.234 2.619 1.00 5.97 H new ATOM 0 HA THR A 49 -4.094 8.576 2.212 1.00 5.78 H new ATOM 0 HB THR A 49 -2.373 10.665 3.572 1.00 5.98 H new ATOM 0 HG1 THR A 49 -0.961 10.316 1.729 1.00 6.42 H new ATOM 0 HG21 THR A 49 -0.693 8.848 3.585 1.00 6.50 H new ATOM 0 HG22 THR A 49 -2.162 8.392 4.479 1.00 6.50 H new ATOM 0 HG23 THR A 49 -1.882 7.753 2.842 1.00 6.50 H new ATOM 723 N GLU A 50 -4.337 10.468 4.935 1.00 5.40 N ATOM 724 CA GLU A 50 -4.885 10.616 6.276 1.00 5.68 C ATOM 725 C GLU A 50 -4.220 11.805 6.944 1.00 5.52 C ATOM 726 O GLU A 50 -4.866 12.788 7.296 1.00 5.73 O ATOM 727 CB GLU A 50 -4.650 9.367 7.132 1.00 6.30 C ATOM 728 CG GLU A 50 -5.474 9.354 8.403 1.00 7.02 C ATOM 729 CD GLU A 50 -5.130 8.198 9.316 1.00 8.02 C ATOM 730 OE1 GLU A 50 -4.353 7.311 8.898 1.00 8.59 O ATOM 731 OE2 GLU A 50 -5.616 8.185 10.468 1.00 8.40 O ATOM 0 H GLU A 50 -3.724 11.234 4.656 1.00 5.40 H new ATOM 0 HA GLU A 50 -5.961 10.764 6.189 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -4.887 8.481 6.543 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -3.593 9.305 7.391 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -5.321 10.291 8.938 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -6.532 9.303 8.144 1.00 7.02 H new ATOM 738 N GLU A 51 -2.908 11.702 7.087 1.00 5.43 N ATOM 739 CA GLU A 51 -2.120 12.712 7.764 1.00 5.45 C ATOM 740 C GLU A 51 -1.525 13.723 6.796 1.00 5.48 C ATOM 741 O GLU A 51 -1.880 14.902 6.822 1.00 5.85 O ATOM 742 CB GLU A 51 -1.011 12.029 8.559 1.00 5.47 C ATOM 743 CG GLU A 51 -0.383 10.847 7.835 1.00 6.03 C ATOM 744 CD GLU A 51 0.557 10.063 8.718 1.00 6.79 C ATOM 745 OE1 GLU A 51 0.075 9.206 9.487 1.00 7.46 O ATOM 746 OE2 GLU A 51 1.778 10.302 8.646 1.00 6.93 O ATOM 0 H GLU A 51 -2.362 10.915 6.736 1.00 5.43 H new ATOM 0 HA GLU A 51 -2.780 13.264 8.434 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -0.235 12.760 8.786 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -1.416 11.688 9.512 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -1.171 10.187 7.472 1.00 6.03 H new ATOM 0 HG3 GLU A 51 0.160 11.207 6.961 1.00 6.03 H new ATOM 753 N VAL A 52 -0.620 13.250 5.940 1.00 5.42 N ATOM 754 CA VAL A 52 0.135 14.111 5.034 1.00 5.86 C ATOM 755 C VAL A 52 0.950 15.135 5.835 1.00 6.11 C ATOM 756 O VAL A 52 0.606 16.315 5.906 1.00 6.55 O ATOM 757 CB VAL A 52 -0.784 14.836 4.014 1.00 6.43 C ATOM 758 CG1 VAL A 52 0.029 15.625 2.994 1.00 6.99 C ATOM 759 CG2 VAL A 52 -1.706 13.842 3.311 1.00 6.80 C ATOM 0 H VAL A 52 -0.391 12.260 5.856 1.00 5.42 H new ATOM 0 HA VAL A 52 0.812 13.473 4.465 1.00 5.86 H new ATOM 0 HB VAL A 52 -1.399 15.543 4.571 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -0.646 16.120 2.295 1.00 6.99 H new ATOM 0 HG12 VAL A 52 0.631 16.374 3.509 1.00 6.99 H new ATOM 0 HG13 VAL A 52 0.684 14.946 2.447 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -2.340 14.373 2.601 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -1.107 13.103 2.779 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -2.330 13.339 4.050 1.00 6.80 H new ATOM 769 N PRO A 53 2.023 14.674 6.499 1.00 6.09 N ATOM 770 CA PRO A 53 2.864 15.543 7.321 1.00 6.51 C ATOM 771 C PRO A 53 3.790 16.417 6.483 1.00 6.99 C ATOM 772 O PRO A 53 3.721 17.645 6.530 1.00 7.85 O ATOM 773 CB PRO A 53 3.670 14.557 8.171 1.00 6.60 C ATOM 774 CG PRO A 53 3.729 13.302 7.364 1.00 6.37 C ATOM 775 CD PRO A 53 2.483 13.268 6.519 1.00 6.00 C ATOM 0 HA PRO A 53 2.274 16.246 7.909 1.00 6.51 H new ATOM 0 HB2 PRO A 53 4.669 14.940 8.377 1.00 6.60 H new ATOM 0 HB3 PRO A 53 3.190 14.384 9.134 1.00 6.60 H new ATOM 0 HG2 PRO A 53 4.621 13.287 6.738 1.00 6.37 H new ATOM 0 HG3 PRO A 53 3.780 12.428 8.013 1.00 6.37 H new ATOM 0 HD2 PRO A 53 2.693 12.903 5.514 1.00 6.00 H new ATOM 0 HD3 PRO A 53 1.729 12.608 6.947 1.00 6.00 H new ATOM 783 N ASN A 54 4.632 15.774 5.688 1.00 6.65 N ATOM 784 CA ASN A 54 5.620 16.480 4.880 1.00 7.32 C ATOM 785 C ASN A 54 5.187 16.540 3.422 1.00 7.87 C ATOM 786 O ASN A 54 6.012 16.735 2.532 1.00 8.62 O ATOM 787 CB ASN A 54 6.998 15.819 4.997 1.00 7.53 C ATOM 788 CG ASN A 54 6.980 14.319 4.750 1.00 7.80 C ATOM 789 OD1 ASN A 54 6.115 13.792 4.050 1.00 7.76 O ATOM 790 ND2 ASN A 54 7.955 13.624 5.315 1.00 8.37 N ATOM 0 H ASN A 54 4.652 14.760 5.584 1.00 6.65 H new ATOM 0 HA ASN A 54 5.693 17.499 5.261 1.00 7.32 H new ATOM 0 HB2 ASN A 54 7.677 16.287 4.285 1.00 7.53 H new ATOM 0 HB3 ASN A 54 7.399 16.009 5.992 1.00 7.53 H new ATOM 0 HD21 ASN A 54 8.008 12.615 5.177 1.00 8.37 H new ATOM 0 HD22 ASN A 54 8.653 14.098 5.888 1.00 8.37 H new ATOM 797 N GLN A 55 3.881 16.401 3.203 1.00 7.71 N ATOM 798 CA GLN A 55 3.280 16.466 1.865 1.00 8.46 C ATOM 799 C GLN A 55 3.862 15.416 0.923 1.00 8.71 C ATOM 800 O GLN A 55 3.413 14.271 0.915 1.00 9.31 O ATOM 801 CB GLN A 55 3.405 17.872 1.251 1.00 9.37 C ATOM 802 CG GLN A 55 2.482 18.901 1.889 1.00 9.49 C ATOM 803 CD GLN A 55 2.938 19.349 3.263 1.00 9.90 C ATOM 804 OE1 GLN A 55 4.245 19.507 3.442 1.00 10.49 O flip ATOM 805 NE2 GLN A 55 2.123 19.589 4.151 1.00 9.79 N flip ATOM 0 H GLN A 55 3.204 16.239 3.949 1.00 7.71 H new ATOM 0 HA GLN A 55 2.220 16.246 1.992 1.00 8.46 H new ATOM 0 HB2 GLN A 55 4.436 18.211 1.349 1.00 9.37 H new ATOM 0 HB3 GLN A 55 3.188 17.814 0.184 1.00 9.37 H new ATOM 0 HG2 GLN A 55 2.413 19.771 1.236 1.00 9.49 H new ATOM 0 HG3 GLN A 55 1.479 18.480 1.966 1.00 9.49 H new ATOM 0 HE21 GLN A 55 1.127 19.456 3.978 1.00 9.79 H new ATOM 0 HE22 GLN A 55 2.443 19.921 5.061 1.00 9.79 H new ATOM 814 N GLU A 56 4.864 15.792 0.138 1.00 8.44 N ATOM 815 CA GLU A 56 5.480 14.861 -0.793 1.00 8.86 C ATOM 816 C GLU A 56 6.875 14.468 -0.311 1.00 8.25 C ATOM 817 O GLU A 56 7.883 14.844 -0.910 1.00 8.21 O ATOM 818 CB GLU A 56 5.536 15.446 -2.211 1.00 9.28 C ATOM 819 CG GLU A 56 6.087 14.477 -3.248 1.00 10.30 C ATOM 820 CD GLU A 56 6.122 15.056 -4.646 1.00 10.82 C ATOM 821 OE1 GLU A 56 6.417 16.263 -4.801 1.00 11.15 O ATOM 822 OE2 GLU A 56 5.849 14.307 -5.605 1.00 11.07 O ATOM 0 H GLU A 56 5.264 16.730 0.129 1.00 8.44 H new ATOM 0 HA GLU A 56 4.862 13.964 -0.831 1.00 8.86 H new ATOM 0 HB2 GLU A 56 4.533 15.752 -2.509 1.00 9.28 H new ATOM 0 HB3 GLU A 56 6.154 16.344 -2.201 1.00 9.28 H new ATOM 0 HG2 GLU A 56 7.095 14.181 -2.959 1.00 10.30 H new ATOM 0 HG3 GLU A 56 5.478 13.573 -3.251 1.00 10.30 H new ATOM 829 N GLN A 57 6.901 13.747 0.813 1.00 8.02 N ATOM 830 CA GLN A 57 8.124 13.190 1.384 1.00 7.71 C ATOM 831 C GLN A 57 9.279 14.192 1.403 1.00 6.84 C ATOM 832 O GLN A 57 10.198 14.118 0.583 1.00 6.77 O ATOM 833 CB GLN A 57 8.530 11.923 0.634 1.00 8.64 C ATOM 834 CG GLN A 57 7.434 10.872 0.584 1.00 9.62 C ATOM 835 CD GLN A 57 7.881 9.591 -0.094 1.00 10.46 C ATOM 836 OE1 GLN A 57 9.158 9.270 0.025 1.00 10.72 O flip ATOM 837 NE2 GLN A 57 7.077 8.883 -0.704 1.00 11.09 N flip ATOM 0 H GLN A 57 6.064 13.533 1.355 1.00 8.02 H new ATOM 0 HA GLN A 57 7.905 12.943 2.423 1.00 7.71 H new ATOM 0 HB2 GLN A 57 8.815 12.188 -0.384 1.00 8.64 H new ATOM 0 HB3 GLN A 57 9.412 11.495 1.111 1.00 8.64 H new ATOM 0 HG2 GLN A 57 7.107 10.646 1.599 1.00 9.62 H new ATOM 0 HG3 GLN A 57 6.572 11.277 0.054 1.00 9.62 H new ATOM 0 HE21 GLN A 57 6.099 9.165 -0.774 1.00 11.09 H new ATOM 0 HE22 GLN A 57 7.389 8.015 -1.139 1.00 11.09 H new ATOM 846 N ILE A 58 9.223 15.129 2.338 1.00 6.43 N ATOM 847 CA ILE A 58 10.271 16.128 2.490 1.00 5.79 C ATOM 848 C ILE A 58 11.142 15.807 3.704 1.00 5.74 C ATOM 849 O ILE A 58 10.767 16.101 4.840 1.00 5.48 O ATOM 850 CB ILE A 58 9.677 17.549 2.636 1.00 5.36 C ATOM 851 CG1 ILE A 58 8.820 17.908 1.417 1.00 5.76 C ATOM 852 CG2 ILE A 58 10.779 18.582 2.831 1.00 5.36 C ATOM 853 CD1 ILE A 58 9.582 17.899 0.110 1.00 6.29 C ATOM 0 H ILE A 58 8.458 15.219 3.007 1.00 6.43 H new ATOM 0 HA ILE A 58 10.884 16.102 1.589 1.00 5.79 H new ATOM 0 HB ILE A 58 9.040 17.556 3.521 1.00 5.36 H new ATOM 0 HG12 ILE A 58 7.991 17.204 1.348 1.00 5.76 H new ATOM 0 HG13 ILE A 58 8.387 18.897 1.568 1.00 5.76 H new ATOM 0 HG21 ILE A 58 10.336 19.573 2.931 1.00 5.36 H new ATOM 0 HG22 ILE A 58 11.345 18.345 3.732 1.00 5.36 H new ATOM 0 HG23 ILE A 58 11.447 18.569 1.970 1.00 5.36 H new ATOM 0 HD11 ILE A 58 8.909 18.163 -0.706 1.00 6.29 H new ATOM 0 HD12 ILE A 58 10.395 18.623 0.158 1.00 6.29 H new ATOM 0 HD13 ILE A 58 9.992 16.904 -0.065 1.00 6.29 H new ATOM 865 N PRO A 59 12.302 15.170 3.482 1.00 6.40 N ATOM 866 CA PRO A 59 13.239 14.866 4.550 1.00 6.85 C ATOM 867 C PRO A 59 14.207 16.018 4.810 1.00 6.63 C ATOM 868 O PRO A 59 14.879 16.064 5.840 1.00 7.28 O ATOM 869 CB PRO A 59 13.983 13.650 4.010 1.00 7.95 C ATOM 870 CG PRO A 59 13.987 13.828 2.526 1.00 8.02 C ATOM 871 CD PRO A 59 12.778 14.670 2.178 1.00 7.12 C ATOM 0 HA PRO A 59 12.743 14.694 5.505 1.00 6.85 H new ATOM 0 HB2 PRO A 59 14.998 13.601 4.405 1.00 7.95 H new ATOM 0 HB3 PRO A 59 13.485 12.723 4.295 1.00 7.95 H new ATOM 0 HG2 PRO A 59 14.905 14.317 2.199 1.00 8.02 H new ATOM 0 HG3 PRO A 59 13.943 12.863 2.022 1.00 8.02 H new ATOM 0 HD2 PRO A 59 13.042 15.489 1.509 1.00 7.12 H new ATOM 0 HD3 PRO A 59 12.013 14.080 1.674 1.00 7.12 H new ATOM 879 N GLU A 60 14.259 16.959 3.879 1.00 5.93 N ATOM 880 CA GLU A 60 15.176 18.080 3.971 1.00 5.88 C ATOM 881 C GLU A 60 14.555 19.237 4.738 1.00 5.80 C ATOM 882 O GLU A 60 14.335 20.318 4.202 1.00 5.92 O ATOM 883 CB GLU A 60 15.629 18.509 2.576 1.00 5.78 C ATOM 884 CG GLU A 60 14.523 18.479 1.528 1.00 5.71 C ATOM 885 CD GLU A 60 15.052 18.612 0.113 1.00 6.20 C ATOM 886 OE1 GLU A 60 15.598 17.625 -0.420 1.00 6.61 O ATOM 887 OE2 GLU A 60 14.922 19.703 -0.481 1.00 6.44 O ATOM 0 H GLU A 60 13.671 16.966 3.046 1.00 5.93 H new ATOM 0 HA GLU A 60 16.056 17.762 4.529 1.00 5.88 H new ATOM 0 HB2 GLU A 60 16.035 19.519 2.632 1.00 5.78 H new ATOM 0 HB3 GLU A 60 16.440 17.857 2.252 1.00 5.78 H new ATOM 0 HG2 GLU A 60 13.969 17.545 1.618 1.00 5.71 H new ATOM 0 HG3 GLU A 60 13.819 19.287 1.726 1.00 5.71 H new ATOM 894 N GLU A 61 14.240 18.973 5.996 1.00 5.98 N ATOM 895 CA GLU A 61 13.825 20.017 6.916 1.00 6.40 C ATOM 896 C GLU A 61 15.028 20.903 7.224 1.00 6.67 C ATOM 897 O GLU A 61 15.036 22.099 6.935 1.00 7.45 O ATOM 898 CB GLU A 61 13.269 19.391 8.204 1.00 6.95 C ATOM 899 CG GLU A 61 12.926 20.391 9.298 1.00 7.52 C ATOM 900 CD GLU A 61 11.842 21.369 8.901 1.00 8.17 C ATOM 901 OE1 GLU A 61 10.783 20.929 8.406 1.00 8.32 O ATOM 902 OE2 GLU A 61 12.042 22.588 9.096 1.00 8.72 O ATOM 0 H GLU A 61 14.265 18.038 6.404 1.00 5.98 H new ATOM 0 HA GLU A 61 13.037 20.621 6.466 1.00 6.40 H new ATOM 0 HB2 GLU A 61 12.373 18.821 7.958 1.00 6.95 H new ATOM 0 HB3 GLU A 61 14.001 18.683 8.593 1.00 6.95 H new ATOM 0 HG2 GLU A 61 12.607 19.849 10.188 1.00 7.52 H new ATOM 0 HG3 GLU A 61 13.825 20.946 9.567 1.00 7.52 H new ATOM 909 N GLY A 62 16.057 20.285 7.782 1.00 6.22 N ATOM 910 CA GLY A 62 17.302 20.981 8.036 1.00 6.69 C ATOM 911 C GLY A 62 18.273 20.147 8.849 1.00 6.92 C ATOM 912 O GLY A 62 19.172 20.676 9.503 1.00 7.40 O ATOM 0 H GLY A 62 16.052 19.305 8.066 1.00 6.22 H new ATOM 0 HA2 GLY A 62 17.765 21.251 7.087 1.00 6.69 H new ATOM 0 HA3 GLY A 62 17.094 21.911 8.565 1.00 6.69 H new ATOM 916 N PHE A 63 18.106 18.834 8.791 1.00 6.81 N ATOM 917 CA PHE A 63 18.939 17.925 9.562 1.00 7.27 C ATOM 918 C PHE A 63 19.762 17.051 8.629 1.00 6.90 C ATOM 919 O PHE A 63 19.712 15.824 8.709 1.00 7.34 O ATOM 920 CB PHE A 63 18.074 17.038 10.464 1.00 8.02 C ATOM 921 CG PHE A 63 17.116 17.809 11.317 1.00 7.85 C ATOM 922 CD1 PHE A 63 17.547 18.426 12.477 1.00 8.09 C ATOM 923 CD2 PHE A 63 15.788 17.929 10.948 1.00 7.70 C ATOM 924 CE1 PHE A 63 16.668 19.149 13.258 1.00 8.21 C ATOM 925 CE2 PHE A 63 14.908 18.654 11.720 1.00 7.74 C ATOM 926 CZ PHE A 63 15.345 19.264 12.874 1.00 8.00 C ATOM 0 H PHE A 63 17.400 18.374 8.217 1.00 6.81 H new ATOM 0 HA PHE A 63 19.608 18.518 10.185 1.00 7.27 H new ATOM 0 HB2 PHE A 63 17.514 16.339 9.843 1.00 8.02 H new ATOM 0 HB3 PHE A 63 18.724 16.444 11.107 1.00 8.02 H new ATOM 0 HD1 PHE A 63 18.582 18.341 12.775 1.00 8.09 H new ATOM 0 HD2 PHE A 63 15.438 17.449 10.046 1.00 7.70 H new ATOM 0 HE1 PHE A 63 17.012 19.623 14.165 1.00 8.21 H new ATOM 0 HE2 PHE A 63 13.874 18.744 11.420 1.00 7.74 H new ATOM 0 HZ PHE A 63 14.654 19.832 13.479 1.00 8.00 H new ATOM 936 N ILE A 64 20.496 17.684 7.726 1.00 6.31 N ATOM 937 CA ILE A 64 21.349 16.956 6.807 1.00 6.14 C ATOM 938 C ILE A 64 22.654 16.583 7.513 1.00 6.65 C ATOM 939 O ILE A 64 23.561 17.405 7.651 1.00 6.98 O ATOM 940 CB ILE A 64 21.654 17.761 5.511 1.00 5.61 C ATOM 941 CG1 ILE A 64 20.376 18.016 4.696 1.00 5.10 C ATOM 942 CG2 ILE A 64 22.667 17.022 4.654 1.00 5.86 C ATOM 943 CD1 ILE A 64 19.481 19.096 5.261 1.00 5.02 C ATOM 0 H ILE A 64 20.516 18.697 7.612 1.00 6.31 H new ATOM 0 HA ILE A 64 20.815 16.056 6.503 1.00 6.14 H new ATOM 0 HB ILE A 64 22.068 18.724 5.811 1.00 5.61 H new ATOM 0 HG12 ILE A 64 20.657 18.289 3.679 1.00 5.10 H new ATOM 0 HG13 ILE A 64 19.809 17.087 4.632 1.00 5.10 H new ATOM 0 HG21 ILE A 64 22.869 17.598 3.751 1.00 5.86 H new ATOM 0 HG22 ILE A 64 23.592 16.891 5.216 1.00 5.86 H new ATOM 0 HG23 ILE A 64 22.268 16.046 4.379 1.00 5.86 H new ATOM 0 HD11 ILE A 64 18.603 19.211 4.625 1.00 5.02 H new ATOM 0 HD12 ILE A 64 19.166 18.818 6.267 1.00 5.02 H new ATOM 0 HD13 ILE A 64 20.027 20.038 5.299 1.00 5.02 H new ATOM 955 N HIS A 65 22.722 15.351 8.003 1.00 6.99 N ATOM 956 CA HIS A 65 23.903 14.880 8.715 1.00 7.71 C ATOM 957 C HIS A 65 24.929 14.351 7.738 1.00 7.41 C ATOM 958 O HIS A 65 25.996 14.935 7.564 1.00 7.99 O ATOM 959 CB HIS A 65 23.536 13.785 9.718 1.00 8.57 C ATOM 960 CG HIS A 65 22.590 14.232 10.789 1.00 9.17 C ATOM 961 ND1 HIS A 65 21.226 14.052 10.707 1.00 9.64 N ATOM 962 CD2 HIS A 65 22.814 14.841 11.981 1.00 9.60 C ATOM 963 CE1 HIS A 65 20.654 14.533 11.796 1.00 10.31 C ATOM 964 NE2 HIS A 65 21.593 15.017 12.586 1.00 10.28 N ATOM 0 H HIS A 65 21.975 14.662 7.921 1.00 6.99 H new ATOM 0 HA HIS A 65 24.326 15.724 9.260 1.00 7.71 H new ATOM 0 HB2 HIS A 65 23.090 12.948 9.180 1.00 8.57 H new ATOM 0 HB3 HIS A 65 24.448 13.414 10.185 1.00 8.57 H new ATOM 0 HD2 HIS A 65 23.774 15.133 12.380 1.00 9.60 H new ATOM 0 HE1 HIS A 65 19.594 14.530 12.005 1.00 10.31 H new ATOM 0 HE2 HIS A 65 21.438 15.451 13.496 1.00 10.28 H new ATOM 973 N THR A 66 24.582 13.235 7.110 1.00 6.67 N ATOM 974 CA THR A 66 25.399 12.586 6.083 1.00 6.47 C ATOM 975 C THR A 66 26.831 12.315 6.559 1.00 6.60 C ATOM 976 O THR A 66 27.762 12.227 5.756 1.00 6.62 O ATOM 977 CB THR A 66 25.412 13.390 4.758 1.00 6.64 C ATOM 978 OG1 THR A 66 25.793 14.756 4.978 1.00 7.18 O ATOM 979 CG2 THR A 66 24.044 13.350 4.090 1.00 6.82 C ATOM 0 H THR A 66 23.709 12.743 7.301 1.00 6.67 H new ATOM 0 HA THR A 66 24.927 11.622 5.890 1.00 6.47 H new ATOM 0 HB THR A 66 26.148 12.923 4.104 1.00 6.64 H new ATOM 0 HG1 THR A 66 26.211 14.841 5.860 1.00 7.18 H new ATOM 0 HG21 THR A 66 24.076 13.921 3.162 1.00 6.82 H new ATOM 0 HG22 THR A 66 23.776 12.316 3.872 1.00 6.82 H new ATOM 0 HG23 THR A 66 23.300 13.785 4.758 1.00 6.82 H new ATOM 987 N GLN A 67 26.993 12.129 7.866 1.00 6.89 N ATOM 988 CA GLN A 67 28.293 11.777 8.422 1.00 7.37 C ATOM 989 C GLN A 67 28.590 10.312 8.119 1.00 7.24 C ATOM 990 O GLN A 67 29.739 9.877 8.145 1.00 7.66 O ATOM 991 CB GLN A 67 28.332 12.036 9.934 1.00 8.01 C ATOM 992 CG GLN A 67 29.719 11.871 10.541 1.00 8.35 C ATOM 993 CD GLN A 67 29.752 12.161 12.029 1.00 9.02 C ATOM 994 OE1 GLN A 67 29.571 11.266 12.854 1.00 9.58 O ATOM 995 NE2 GLN A 67 29.992 13.416 12.382 1.00 9.24 N ATOM 0 H GLN A 67 26.245 12.216 8.554 1.00 6.89 H new ATOM 0 HA GLN A 67 29.057 12.403 7.961 1.00 7.37 H new ATOM 0 HB2 GLN A 67 27.975 13.047 10.131 1.00 8.01 H new ATOM 0 HB3 GLN A 67 27.643 11.352 10.430 1.00 8.01 H new ATOM 0 HG2 GLN A 67 30.067 10.853 10.367 1.00 8.35 H new ATOM 0 HG3 GLN A 67 30.415 12.537 10.031 1.00 8.35 H new ATOM 0 HE21 GLN A 67 30.137 14.128 11.666 1.00 9.24 H new ATOM 0 HE22 GLN A 67 30.032 13.669 13.369 1.00 9.24 H new