USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 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 52 CYS SG : rot 143:sc= -2.31! USER MOD Single : A 53 GLN : amide:sc= -0.376 K(o=-0.38,f=-1.6!) USER MOD Single : A 55 GLN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 59 MET CE :methyl 151:sc= -0.672 (180deg=-1.92!) USER MOD Single : A 60 ASN : amide:sc= -4.33! C(o=-4.3!,f=-8.9!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.0502 F(o=-1.9!,f=-0.05) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.82! C(o=-9.2!,f=-5.8!) USER MOD Single : A 76 THR OG1 : rot -3:sc= 0.837 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -139:sc= -3.61! (180deg=-9.49!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.117 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 556 N CYS A 52 -3.335 2.375 6.887 1.00 0.45 N ATOM 557 CA CYS A 52 -4.429 2.288 7.850 1.00 0.49 C ATOM 558 C CYS A 52 -4.305 3.325 8.969 1.00 0.56 C ATOM 559 O CYS A 52 -5.306 3.892 9.401 1.00 0.60 O ATOM 560 CB CYS A 52 -4.490 0.882 8.450 1.00 0.53 C ATOM 561 SG CYS A 52 -5.120 -0.376 7.313 1.00 0.50 S ATOM 0 HA CYS A 52 -5.351 2.500 7.309 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.491 0.594 8.777 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.122 0.904 9.338 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.472 -1.488 7.494 1.00 0.50 H new ATOM 567 N GLN A 53 -3.081 3.566 9.440 1.00 0.58 N ATOM 568 CA GLN A 53 -2.858 4.535 10.516 1.00 0.67 C ATOM 569 C GLN A 53 -2.901 5.976 10.002 1.00 0.67 C ATOM 570 O GLN A 53 -3.263 6.893 10.739 1.00 0.74 O ATOM 571 CB GLN A 53 -1.527 4.262 11.233 1.00 0.72 C ATOM 572 CG GLN A 53 -0.300 4.317 10.332 1.00 0.73 C ATOM 573 CD GLN A 53 0.404 5.662 10.368 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.386 6.361 11.381 1.00 0.81 O ATOM 575 NE2 GLN A 53 1.027 6.032 9.256 1.00 0.82 N ATOM 0 H GLN A 53 -2.236 3.109 9.098 1.00 0.58 H new ATOM 0 HA GLN A 53 -3.671 4.414 11.231 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -1.405 4.990 12.035 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -1.576 3.278 11.699 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.401 3.538 10.634 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.599 4.097 9.307 1.00 0.73 H new ATOM 0 HE21 GLN A 53 1.017 5.422 8.439 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.516 6.926 9.219 1.00 0.82 H new ATOM 584 N ARG A 54 -2.532 6.173 8.737 1.00 0.62 N ATOM 585 CA ARG A 54 -2.526 7.506 8.137 1.00 0.64 C ATOM 586 C ARG A 54 -3.895 7.856 7.549 1.00 0.64 C ATOM 587 O ARG A 54 -4.086 8.941 7.001 1.00 0.75 O ATOM 588 CB ARG A 54 -1.453 7.582 7.042 1.00 0.61 C ATOM 589 CG ARG A 54 -1.044 9.000 6.665 1.00 0.70 C ATOM 590 CD ARG A 54 -0.055 9.587 7.661 1.00 0.87 C ATOM 591 NE ARG A 54 1.269 8.978 7.540 1.00 0.98 N ATOM 592 CZ ARG A 54 2.294 9.259 8.342 1.00 1.21 C ATOM 593 NH1 ARG A 54 2.154 10.142 9.324 1.00 1.36 N ATOM 594 NH2 ARG A 54 3.465 8.662 8.158 1.00 1.36 N ATOM 0 H ARG A 54 -2.234 5.427 8.109 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.298 8.229 8.921 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.570 7.038 7.376 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.822 7.074 6.151 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.599 8.997 5.670 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.930 9.633 6.617 1.00 0.70 H new ATOM 0 HD2 ARG A 54 0.024 10.662 7.502 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -0.430 9.441 8.674 1.00 0.87 H new ATOM 0 HE ARG A 54 1.416 8.296 6.796 1.00 0.98 H new ATOM 0 HH11 ARG A 54 1.258 10.608 9.467 1.00 1.36 H new ATOM 0 HH12 ARG A 54 2.942 10.354 9.936 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.580 7.987 7.402 1.00 1.36 H new ATOM 0 HH22 ARG A 54 4.250 8.878 8.773 1.00 1.36 H new ATOM 608 N GLN A 55 -4.853 6.942 7.678 1.00 0.59 N ATOM 609 CA GLN A 55 -6.189 7.167 7.136 1.00 0.62 C ATOM 610 C GLN A 55 -7.283 6.912 8.171 1.00 0.68 C ATOM 611 O GLN A 55 -8.434 7.295 7.956 1.00 0.71 O ATOM 612 CB GLN A 55 -6.418 6.262 5.924 1.00 0.57 C ATOM 613 CG GLN A 55 -7.109 6.949 4.756 1.00 0.63 C ATOM 614 CD GLN A 55 -6.200 7.925 4.034 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.468 7.547 3.120 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.249 9.190 4.434 1.00 0.76 N ATOM 0 H GLN A 55 -4.731 6.046 8.149 1.00 0.59 H new ATOM 0 HA GLN A 55 -6.246 8.215 6.841 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.457 5.875 5.586 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -7.016 5.405 6.232 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.459 6.195 4.051 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.989 7.479 5.120 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -6.871 9.460 5.196 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -5.665 9.892 3.979 1.00 0.76 H new ATOM 625 N GLY A 56 -6.934 6.280 9.296 1.00 0.71 N ATOM 626 CA GLY A 56 -7.945 5.978 10.297 1.00 0.78 C ATOM 627 C GLY A 56 -8.981 4.967 9.844 1.00 0.77 C ATOM 628 O GLY A 56 -10.174 5.250 9.865 1.00 0.82 O ATOM 0 H GLY A 56 -5.987 5.978 9.527 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.452 5.601 11.193 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.452 6.902 10.576 1.00 0.78 H new ATOM 632 N VAL A 57 -8.529 3.782 9.451 1.00 0.73 N ATOM 633 CA VAL A 57 -9.423 2.734 8.971 1.00 0.74 C ATOM 634 C VAL A 57 -8.860 1.354 9.301 1.00 0.73 C ATOM 635 O VAL A 57 -7.748 1.029 8.898 1.00 0.68 O ATOM 636 CB VAL A 57 -9.593 2.829 7.443 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.423 1.672 6.937 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.241 4.150 7.074 1.00 0.71 C ATOM 0 H VAL A 57 -7.543 3.522 9.455 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.385 2.871 9.464 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.611 2.780 6.973 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.536 1.751 5.856 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -9.927 0.733 7.183 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.406 1.696 7.407 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.357 4.208 5.992 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.220 4.220 7.548 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.612 4.972 7.416 1.00 0.71 H new ATOM 648 N PRO A 58 -9.630 0.517 10.015 1.00 0.80 N ATOM 649 CA PRO A 58 -9.174 -0.830 10.383 1.00 0.82 C ATOM 650 C PRO A 58 -8.568 -1.647 9.240 1.00 0.76 C ATOM 651 O PRO A 58 -9.075 -1.648 8.119 1.00 0.73 O ATOM 652 CB PRO A 58 -10.433 -1.474 10.968 1.00 0.91 C ATOM 653 CG PRO A 58 -11.545 -0.729 10.304 1.00 0.90 C ATOM 654 CD PRO A 58 -11.049 0.687 10.356 1.00 0.87 C ATOM 0 HA PRO A 58 -8.338 -0.787 11.081 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -10.477 -2.541 10.749 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -10.471 -1.369 12.052 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -11.708 -1.067 9.280 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -12.490 -0.850 10.834 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -11.567 1.329 9.644 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.183 1.132 11.342 1.00 0.87 H new ATOM 662 N MET A 59 -7.475 -2.341 9.552 1.00 0.76 N ATOM 663 CA MET A 59 -6.740 -3.171 8.597 1.00 0.72 C ATOM 664 C MET A 59 -7.638 -3.956 7.635 1.00 0.73 C ATOM 665 O MET A 59 -7.281 -4.178 6.472 1.00 0.69 O ATOM 666 CB MET A 59 -5.847 -4.151 9.365 1.00 0.77 C ATOM 667 CG MET A 59 -4.802 -4.879 8.524 1.00 0.74 C ATOM 668 SD MET A 59 -3.448 -3.797 8.024 1.00 0.66 S ATOM 669 CE MET A 59 -2.965 -3.117 9.631 1.00 0.73 C ATOM 0 H MET A 59 -7.069 -2.343 10.488 1.00 0.76 H new ATOM 0 HA MET A 59 -6.151 -2.489 7.984 1.00 0.72 H new ATOM 0 HB2 MET A 59 -5.335 -3.605 10.158 1.00 0.77 H new ATOM 0 HB3 MET A 59 -6.482 -4.894 9.848 1.00 0.77 H new ATOM 0 HG2 MET A 59 -4.402 -5.718 9.093 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.279 -5.294 7.636 1.00 0.74 H new ATOM 0 HE1 MET A 59 -1.904 -2.869 9.617 1.00 0.73 H new ATOM 0 HE2 MET A 59 -3.545 -2.217 9.835 1.00 0.73 H new ATOM 0 HE3 MET A 59 -3.155 -3.855 10.410 1.00 0.73 H new ATOM 679 N ASN A 60 -8.798 -4.379 8.129 1.00 0.80 N ATOM 680 CA ASN A 60 -9.742 -5.157 7.336 1.00 0.84 C ATOM 681 C ASN A 60 -10.596 -4.296 6.418 1.00 0.82 C ATOM 682 O ASN A 60 -10.622 -4.500 5.208 1.00 0.80 O ATOM 683 CB ASN A 60 -10.662 -5.964 8.257 1.00 0.93 C ATOM 684 CG ASN A 60 -11.496 -5.081 9.173 1.00 0.96 C ATOM 685 OD1 ASN A 60 -10.962 -4.388 10.040 1.00 0.95 O ATOM 686 ND2 ASN A 60 -12.812 -5.099 8.977 1.00 1.01 N ATOM 0 H ASN A 60 -9.108 -4.194 9.083 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.146 -5.820 6.709 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.325 -6.581 7.651 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.060 -6.642 8.862 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -13.422 -4.523 9.557 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.211 -5.689 8.247 1.00 1.01 H new ATOM 693 N SER A 61 -11.300 -3.340 7.017 1.00 0.84 N ATOM 694 CA SER A 61 -12.189 -2.432 6.308 1.00 0.84 C ATOM 695 C SER A 61 -11.921 -2.295 4.811 1.00 0.80 C ATOM 696 O SER A 61 -12.857 -2.275 4.019 1.00 0.85 O ATOM 697 CB SER A 61 -12.148 -1.051 6.973 1.00 0.83 C ATOM 698 OG SER A 61 -13.118 -0.166 6.427 1.00 0.85 O ATOM 0 H SER A 61 -11.267 -3.174 8.023 1.00 0.84 H new ATOM 0 HA SER A 61 -13.181 -2.879 6.380 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.319 -1.160 8.044 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.155 -0.620 6.851 1.00 0.83 H new ATOM 0 HG SER A 61 -13.287 0.564 7.059 1.00 0.85 H new ATOM 704 N LEU A 62 -10.656 -2.209 4.415 1.00 0.73 N ATOM 705 CA LEU A 62 -10.334 -2.051 3.000 1.00 0.70 C ATOM 706 C LEU A 62 -9.930 -3.346 2.296 1.00 0.72 C ATOM 707 O LEU A 62 -10.221 -4.444 2.760 1.00 0.77 O ATOM 708 CB LEU A 62 -9.209 -1.031 2.837 1.00 0.62 C ATOM 709 CG LEU A 62 -9.277 0.230 3.697 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.094 1.114 3.350 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.589 0.965 3.466 1.00 0.67 C ATOM 0 H LEU A 62 -9.850 -2.245 5.039 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.255 -1.712 2.526 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.265 -1.533 3.049 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.180 -0.725 1.791 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.235 -0.039 4.752 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.127 2.020 3.955 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.167 0.577 3.551 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -8.137 1.381 2.294 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.619 1.860 4.087 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.667 1.249 2.417 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.422 0.313 3.729 1.00 0.67 H new ATOM 723 N ARG A 63 -9.261 -3.182 1.156 1.00 0.69 N ATOM 724 CA ARG A 63 -8.765 -4.284 0.333 1.00 0.72 C ATOM 725 C ARG A 63 -7.884 -3.649 -0.742 1.00 0.69 C ATOM 726 O ARG A 63 -8.280 -2.655 -1.354 1.00 0.70 O ATOM 727 CB ARG A 63 -9.918 -5.040 -0.330 1.00 0.82 C ATOM 728 CG ARG A 63 -9.464 -6.089 -1.334 1.00 0.86 C ATOM 729 CD ARG A 63 -10.617 -6.597 -2.197 1.00 0.95 C ATOM 730 NE ARG A 63 -11.485 -7.550 -1.505 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.547 -8.129 -2.065 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.871 -7.846 -3.322 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.276 -8.996 -1.376 1.00 1.14 N ATOM 0 H ARG A 63 -9.044 -2.262 0.771 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.216 -5.002 0.943 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.515 -5.524 0.443 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.568 -4.325 -0.834 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.691 -5.665 -1.975 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.013 -6.927 -0.803 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.214 -5.748 -2.529 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -10.211 -7.070 -3.091 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.265 -7.785 -0.537 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -12.307 -7.186 -3.858 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.684 -8.289 -3.751 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.025 -9.222 -0.414 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.088 -9.437 -1.808 1.00 1.14 H new ATOM 747 N PHE A 64 -6.699 -4.210 -0.966 1.00 0.66 N ATOM 748 CA PHE A 64 -5.772 -3.661 -1.956 1.00 0.64 C ATOM 749 C PHE A 64 -5.579 -4.607 -3.132 1.00 0.72 C ATOM 750 O PHE A 64 -5.523 -5.821 -2.954 1.00 0.75 O ATOM 751 CB PHE A 64 -4.422 -3.367 -1.296 1.00 0.56 C ATOM 752 CG PHE A 64 -4.525 -2.538 -0.047 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.144 -3.041 1.094 1.00 0.51 C ATOM 754 CD2 PHE A 64 -4.025 -1.243 -0.015 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.270 -2.268 2.247 1.00 0.48 C ATOM 756 CE2 PHE A 64 -4.145 -0.461 1.132 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.772 -0.978 2.265 1.00 0.42 C ATOM 0 H PHE A 64 -6.358 -5.039 -0.480 1.00 0.66 H new ATOM 0 HA PHE A 64 -6.203 -2.736 -2.341 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.933 -4.311 -1.055 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.783 -2.850 -2.012 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.534 -4.048 1.086 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.538 -0.837 -0.889 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.754 -2.675 3.122 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.753 0.545 1.143 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.868 -0.373 3.154 1.00 0.42 H new ATOM 767 N LEU A 65 -5.464 -4.047 -4.333 1.00 0.75 N ATOM 768 CA LEU A 65 -5.297 -4.859 -5.534 1.00 0.83 C ATOM 769 C LEU A 65 -4.137 -4.419 -6.425 1.00 0.84 C ATOM 770 O LEU A 65 -3.660 -3.285 -6.342 1.00 0.80 O ATOM 771 CB LEU A 65 -6.579 -4.828 -6.366 1.00 0.92 C ATOM 772 CG LEU A 65 -7.915 -5.051 -5.656 1.00 0.93 C ATOM 773 CD1 LEU A 65 -9.034 -4.947 -6.679 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.934 -6.408 -4.967 1.00 0.94 C ATOM 0 H LEU A 65 -5.483 -3.041 -4.500 1.00 0.75 H new ATOM 0 HA LEU A 65 -5.072 -5.865 -5.180 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -6.627 -3.860 -6.866 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -6.487 -5.585 -7.145 1.00 0.92 H new ATOM 0 HG LEU A 65 -8.055 -4.291 -4.887 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.993 -5.104 -6.186 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -9.019 -3.957 -7.136 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.894 -5.705 -7.450 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.892 -6.549 -4.467 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.792 -7.194 -5.708 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -7.131 -6.454 -4.231 1.00 0.94 H new ATOM 786 N PHE A 66 -3.701 -5.337 -7.283 1.00 0.91 N ATOM 787 CA PHE A 66 -2.623 -5.085 -8.233 1.00 0.94 C ATOM 788 C PHE A 66 -2.851 -5.969 -9.458 1.00 1.04 C ATOM 789 O PHE A 66 -3.307 -7.108 -9.332 1.00 1.07 O ATOM 790 CB PHE A 66 -1.265 -5.396 -7.604 1.00 0.89 C ATOM 791 CG PHE A 66 -0.110 -5.169 -8.532 1.00 0.93 C ATOM 792 CD1 PHE A 66 0.079 -3.932 -9.133 1.00 0.94 C ATOM 793 CD2 PHE A 66 0.780 -6.198 -8.824 1.00 0.97 C ATOM 794 CE1 PHE A 66 1.134 -3.720 -10.019 1.00 0.99 C ATOM 795 CE2 PHE A 66 1.840 -5.997 -9.707 1.00 1.02 C ATOM 796 CZ PHE A 66 2.017 -4.756 -10.305 1.00 1.03 C ATOM 0 H PHE A 66 -4.087 -6.280 -7.339 1.00 0.91 H new ATOM 0 HA PHE A 66 -2.623 -4.034 -8.520 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -1.134 -4.777 -6.716 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -1.256 -6.434 -7.273 1.00 0.89 H new ATOM 0 HD1 PHE A 66 -0.601 -3.123 -8.911 1.00 0.94 H new ATOM 0 HD2 PHE A 66 0.648 -7.165 -8.361 1.00 0.97 H new ATOM 0 HE1 PHE A 66 1.266 -2.753 -10.482 1.00 0.99 H new ATOM 0 HE2 PHE A 66 2.522 -6.805 -9.926 1.00 1.02 H new ATOM 0 HZ PHE A 66 2.837 -4.596 -10.989 1.00 1.03 H new ATOM 806 N GLU A 67 -2.536 -5.447 -10.642 1.00 1.10 N ATOM 807 CA GLU A 67 -2.738 -6.191 -11.882 1.00 1.20 C ATOM 808 C GLU A 67 -4.151 -6.764 -11.879 1.00 1.24 C ATOM 809 O GLU A 67 -4.411 -7.821 -12.455 1.00 1.30 O ATOM 810 CB GLU A 67 -1.724 -7.333 -12.007 1.00 1.22 C ATOM 811 CG GLU A 67 -0.295 -6.905 -12.321 1.00 1.21 C ATOM 812 CD GLU A 67 0.655 -8.092 -12.472 1.00 1.25 C ATOM 813 OE1 GLU A 67 0.822 -8.856 -11.493 1.00 1.21 O ATOM 814 OE2 GLU A 67 1.237 -8.265 -13.567 1.00 1.32 O ATOM 0 H GLU A 67 -2.141 -4.515 -10.768 1.00 1.10 H new ATOM 0 HA GLU A 67 -2.599 -5.518 -12.728 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -1.720 -7.897 -11.074 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -2.062 -8.013 -12.789 1.00 1.22 H new ATOM 0 HG2 GLU A 67 -0.289 -6.320 -13.241 1.00 1.21 H new ATOM 0 HG3 GLU A 67 0.068 -6.253 -11.526 1.00 1.21 H new ATOM 821 N GLY A 68 -5.061 -6.059 -11.217 1.00 1.20 N ATOM 822 CA GLY A 68 -6.431 -6.521 -11.144 1.00 1.24 C ATOM 823 C GLY A 68 -6.639 -7.495 -10.002 1.00 1.20 C ATOM 824 O GLY A 68 -7.610 -7.376 -9.255 1.00 1.18 O ATOM 0 H GLY A 68 -4.875 -5.181 -10.733 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -7.096 -5.667 -11.018 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -6.703 -7.001 -12.084 1.00 1.24 H new ATOM 828 N GLN A 69 -5.727 -8.452 -9.851 1.00 1.20 N ATOM 829 CA GLN A 69 -5.851 -9.444 -8.787 1.00 1.17 C ATOM 830 C GLN A 69 -5.451 -8.940 -7.402 1.00 1.07 C ATOM 831 O GLN A 69 -4.576 -8.082 -7.260 1.00 1.01 O ATOM 832 CB GLN A 69 -5.058 -10.708 -9.138 1.00 1.22 C ATOM 833 CG GLN A 69 -5.658 -11.490 -10.302 1.00 1.32 C ATOM 834 CD GLN A 69 -5.128 -12.909 -10.405 1.00 1.37 C ATOM 835 OE1 GLN A 69 -3.926 -13.127 -10.548 1.00 1.36 O ATOM 836 NE2 GLN A 69 -6.030 -13.883 -10.334 1.00 1.43 N ATOM 0 H GLN A 69 -4.904 -8.561 -10.444 1.00 1.20 H new ATOM 0 HA GLN A 69 -6.915 -9.672 -8.724 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -4.034 -10.429 -9.386 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -5.010 -11.354 -8.261 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -6.742 -11.521 -10.190 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -5.448 -10.962 -11.232 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -7.017 -13.656 -10.215 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -5.735 -14.857 -10.398 1.00 1.43 H new ATOM 845 N ARG A 70 -6.108 -9.495 -6.389 1.00 1.06 N ATOM 846 CA ARG A 70 -5.884 -9.133 -4.996 1.00 0.98 C ATOM 847 C ARG A 70 -4.422 -9.200 -4.570 1.00 0.93 C ATOM 848 O ARG A 70 -3.578 -9.735 -5.287 1.00 0.97 O ATOM 849 CB ARG A 70 -6.731 -10.033 -4.099 1.00 1.01 C ATOM 850 CG ARG A 70 -6.810 -9.586 -2.663 1.00 0.94 C ATOM 851 CD ARG A 70 -8.012 -10.208 -1.989 1.00 0.99 C ATOM 852 NE ARG A 70 -8.297 -9.575 -0.706 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.429 -9.736 -0.028 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.385 -10.517 -0.514 1.00 1.06 N ATOM 855 NH2 ARG A 70 -9.607 -9.115 1.132 1.00 0.94 N ATOM 0 H ARG A 70 -6.818 -10.216 -6.514 1.00 1.06 H new ATOM 0 HA ARG A 70 -6.181 -8.090 -4.890 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.741 -10.084 -4.507 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -6.323 -11.043 -4.130 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -5.900 -9.871 -2.135 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.879 -8.499 -2.616 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -8.881 -10.119 -2.640 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -7.835 -11.273 -1.838 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.582 -8.970 -0.303 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.251 -10.993 -1.406 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.254 -10.642 0.005 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -8.874 -8.512 1.505 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.477 -9.241 1.650 1.00 0.94 H new ATOM 869 N ILE A 71 -4.131 -8.646 -3.397 1.00 0.85 N ATOM 870 CA ILE A 71 -2.773 -8.631 -2.865 1.00 0.81 C ATOM 871 C ILE A 71 -2.646 -9.401 -1.554 1.00 0.81 C ATOM 872 O ILE A 71 -3.370 -9.139 -0.588 1.00 0.79 O ATOM 873 CB ILE A 71 -2.273 -7.186 -2.638 1.00 0.73 C ATOM 874 CG1 ILE A 71 -2.021 -6.512 -3.988 1.00 0.75 C ATOM 875 CG2 ILE A 71 -1.006 -7.196 -1.797 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.517 -5.085 -3.881 1.00 0.68 C ATOM 0 H ILE A 71 -4.822 -8.199 -2.794 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.158 -9.124 -3.618 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.034 -6.621 -2.100 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -1.295 -7.102 -4.547 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.947 -6.517 -4.564 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.663 -6.173 -1.644 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.214 -7.658 -0.832 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.232 -7.765 -2.312 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -1.363 -4.678 -4.880 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -2.252 -4.478 -3.351 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.574 -5.072 -3.335 1.00 0.68 H new ATOM 888 N ALA A 72 -1.710 -10.347 -1.540 1.00 0.85 N ATOM 889 CA ALA A 72 -1.448 -11.177 -0.370 1.00 0.88 C ATOM 890 C ALA A 72 -0.900 -10.314 0.750 1.00 0.82 C ATOM 891 O ALA A 72 -0.267 -9.288 0.505 1.00 0.77 O ATOM 892 CB ALA A 72 -0.450 -12.285 -0.714 1.00 0.95 C ATOM 0 H ALA A 72 -1.113 -10.559 -2.339 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.380 -11.640 -0.047 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.265 -12.895 0.170 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -0.860 -12.910 -1.508 1.00 0.95 H new ATOM 0 HB3 ALA A 72 0.487 -11.840 -1.050 1.00 0.95 H new ATOM 898 N ASP A 73 -1.142 -10.741 1.982 1.00 0.85 N ATOM 899 CA ASP A 73 -0.682 -10.010 3.148 1.00 0.81 C ATOM 900 C ASP A 73 0.830 -10.158 3.342 1.00 0.84 C ATOM 901 O ASP A 73 1.468 -9.325 3.988 1.00 0.81 O ATOM 902 CB ASP A 73 -1.427 -10.513 4.380 1.00 0.86 C ATOM 903 CG ASP A 73 -1.462 -9.495 5.488 1.00 0.83 C ATOM 904 OD1 ASP A 73 -1.969 -8.377 5.245 1.00 0.76 O ATOM 905 OD2 ASP A 73 -0.988 -9.812 6.600 1.00 0.88 O ATOM 0 H ASP A 73 -1.657 -11.595 2.197 1.00 0.85 H new ATOM 0 HA ASP A 73 -0.889 -8.950 2.999 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -2.447 -10.777 4.101 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -0.950 -11.424 4.742 1.00 0.86 H new ATOM 910 N ASN A 74 1.394 -11.220 2.774 1.00 0.90 N ATOM 911 CA ASN A 74 2.828 -11.494 2.869 1.00 0.94 C ATOM 912 C ASN A 74 3.530 -11.148 1.568 1.00 0.92 C ATOM 913 O ASN A 74 4.746 -11.290 1.450 1.00 0.95 O ATOM 914 CB ASN A 74 3.063 -12.966 3.200 1.00 1.03 C ATOM 915 CG ASN A 74 2.656 -13.317 4.615 1.00 1.07 C ATOM 916 OD1 ASN A 74 2.397 -12.296 5.426 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 2.582 -14.491 4.979 1.00 1.02 N flip ATOM 0 H ASN A 74 0.874 -11.914 2.237 1.00 0.90 H new ATOM 0 HA ASN A 74 3.239 -10.874 3.666 1.00 0.94 H new ATOM 0 HB2 ASN A 74 2.502 -13.586 2.500 1.00 1.03 H new ATOM 0 HB3 ASN A 74 4.118 -13.202 3.060 1.00 1.03 H new ATOM 0 HD21 ASN A 74 2.790 -15.243 4.322 1.00 1.02 H new ATOM 0 HD22 ASN A 74 2.313 -14.712 5.938 1.00 1.02 H new ATOM 924 N HIS A 75 2.750 -10.695 0.592 1.00 0.88 N ATOM 925 CA HIS A 75 3.269 -10.315 -0.718 1.00 0.87 C ATOM 926 C HIS A 75 4.413 -9.303 -0.607 1.00 0.84 C ATOM 927 O HIS A 75 4.667 -8.753 0.464 1.00 0.82 O ATOM 928 CB HIS A 75 2.142 -9.713 -1.566 1.00 0.83 C ATOM 929 CG HIS A 75 1.931 -10.406 -2.875 1.00 0.89 C ATOM 930 ND1 HIS A 75 0.825 -10.965 -3.419 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 2.944 -10.588 -3.793 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 1.187 -11.473 -4.642 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 2.469 -11.233 -4.845 1.00 0.99 N flip ATOM 0 H HIS A 75 1.741 -10.581 0.686 1.00 0.88 H new ATOM 0 HA HIS A 75 3.659 -11.216 -1.192 1.00 0.87 H new ATOM 0 HB2 HIS A 75 1.214 -9.746 -0.995 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.364 -8.662 -1.754 1.00 0.83 H new ATOM 0 HD2 HIS A 75 3.965 -10.256 -3.672 1.00 0.93 H new ATOM 0 HE1 HIS A 75 0.529 -11.986 -5.327 1.00 1.00 H new ATOM 0 HE2 HIS A 75 3.002 -11.500 -5.672 1.00 0.99 H new ATOM 941 N THR A 76 5.088 -9.068 -1.729 1.00 0.86 N ATOM 942 CA THR A 76 6.202 -8.127 -1.814 1.00 0.86 C ATOM 943 C THR A 76 6.638 -8.155 -3.266 1.00 0.90 C ATOM 944 O THR A 76 6.558 -9.200 -3.902 1.00 0.95 O ATOM 945 CB THR A 76 7.399 -8.559 -0.936 1.00 0.91 C ATOM 946 OG1 THR A 76 7.030 -8.502 0.447 1.00 0.89 O ATOM 947 CG2 THR A 76 8.596 -7.645 -1.164 1.00 0.92 C ATOM 0 H THR A 76 4.875 -9.530 -2.613 1.00 0.86 H new ATOM 0 HA THR A 76 5.889 -7.142 -1.467 1.00 0.86 H new ATOM 0 HB THR A 76 7.672 -9.578 -1.211 1.00 0.91 H new ATOM 0 HG1 THR A 76 6.117 -8.155 0.528 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.426 -7.969 -0.536 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.895 -7.691 -2.211 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.325 -6.621 -0.909 1.00 0.92 H new ATOM 955 N PRO A 77 7.092 -7.010 -3.814 1.00 0.88 N ATOM 956 CA PRO A 77 7.538 -6.952 -5.212 1.00 0.94 C ATOM 957 C PRO A 77 8.450 -8.130 -5.541 1.00 1.02 C ATOM 958 O PRO A 77 8.750 -8.403 -6.706 1.00 1.08 O ATOM 959 CB PRO A 77 8.258 -5.613 -5.283 1.00 0.93 C ATOM 960 CG PRO A 77 7.433 -4.772 -4.378 1.00 0.84 C ATOM 961 CD PRO A 77 7.202 -5.682 -3.183 1.00 0.83 C ATOM 0 HA PRO A 77 6.729 -7.024 -5.939 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.291 -5.686 -4.943 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.284 -5.217 -6.298 1.00 0.93 H new ATOM 0 HG2 PRO A 77 7.951 -3.856 -4.094 1.00 0.84 H new ATOM 0 HG3 PRO A 77 6.495 -4.475 -4.847 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.027 -5.637 -2.472 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.297 -5.415 -2.638 1.00 0.83 H new ATOM 969 N LYS A 78 8.887 -8.814 -4.487 1.00 1.03 N ATOM 970 CA LYS A 78 9.737 -9.988 -4.602 1.00 1.11 C ATOM 971 C LYS A 78 8.935 -11.031 -5.375 1.00 1.14 C ATOM 972 O LYS A 78 9.492 -11.944 -5.984 1.00 1.21 O ATOM 973 CB LYS A 78 10.074 -10.513 -3.202 1.00 1.12 C ATOM 974 CG LYS A 78 10.902 -11.790 -3.167 1.00 1.20 C ATOM 975 CD LYS A 78 11.084 -12.280 -1.734 1.00 1.22 C ATOM 976 CE LYS A 78 11.811 -13.616 -1.685 1.00 1.31 C ATOM 977 NZ LYS A 78 11.907 -14.145 -0.294 1.00 1.33 N ATOM 0 H LYS A 78 8.658 -8.565 -3.525 1.00 1.03 H new ATOM 0 HA LYS A 78 10.672 -9.758 -5.112 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.613 -9.735 -2.661 1.00 1.12 H new ATOM 0 HB3 LYS A 78 9.142 -10.689 -2.664 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.413 -12.562 -3.760 1.00 1.20 H new ATOM 0 HG3 LYS A 78 11.877 -11.609 -3.621 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.645 -11.539 -1.164 1.00 1.22 H new ATOM 0 HD3 LYS A 78 10.109 -12.378 -1.256 1.00 1.22 H new ATOM 0 HE2 LYS A 78 11.288 -14.337 -2.313 1.00 1.31 H new ATOM 0 HE3 LYS A 78 12.812 -13.500 -2.099 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 12.409 -15.056 -0.303 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 12.428 -13.468 0.299 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.951 -14.280 0.093 1.00 1.33 H new ATOM 991 N GLU A 79 7.615 -10.868 -5.350 1.00 1.09 N ATOM 992 CA GLU A 79 6.701 -11.775 -6.024 1.00 1.13 C ATOM 993 C GLU A 79 5.933 -11.083 -7.148 1.00 1.12 C ATOM 994 O GLU A 79 5.611 -11.706 -8.159 1.00 1.18 O ATOM 995 CB GLU A 79 5.702 -12.346 -5.016 1.00 1.10 C ATOM 996 CG GLU A 79 6.338 -12.927 -3.769 1.00 1.12 C ATOM 997 CD GLU A 79 7.273 -14.077 -4.078 1.00 1.20 C ATOM 998 OE1 GLU A 79 6.827 -15.052 -4.716 1.00 1.25 O ATOM 999 OE2 GLU A 79 8.454 -14.006 -3.677 1.00 1.23 O ATOM 0 H GLU A 79 7.152 -10.102 -4.861 1.00 1.09 H new ATOM 0 HA GLU A 79 7.299 -12.574 -6.463 1.00 1.13 H new ATOM 0 HB2 GLU A 79 5.009 -11.558 -4.723 1.00 1.10 H new ATOM 0 HB3 GLU A 79 5.114 -13.122 -5.505 1.00 1.10 H new ATOM 0 HG2 GLU A 79 6.889 -12.144 -3.248 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.556 -13.271 -3.092 1.00 1.12 H new ATOM 1006 N LEU A 80 5.642 -9.795 -6.968 1.00 1.06 N ATOM 1007 CA LEU A 80 4.889 -9.020 -7.953 1.00 1.05 C ATOM 1008 C LEU A 80 5.737 -8.341 -9.014 1.00 1.10 C ATOM 1009 O LEU A 80 5.208 -7.846 -10.012 1.00 1.12 O ATOM 1010 CB LEU A 80 4.041 -7.963 -7.249 1.00 0.97 C ATOM 1011 CG LEU A 80 2.872 -8.508 -6.434 1.00 0.94 C ATOM 1012 CD1 LEU A 80 2.168 -7.386 -5.694 1.00 0.85 C ATOM 1013 CD2 LEU A 80 1.917 -9.217 -7.374 1.00 1.00 C ATOM 0 H LEU A 80 5.919 -9.263 -6.143 1.00 1.06 H new ATOM 0 HA LEU A 80 4.269 -9.749 -8.475 1.00 1.05 H new ATOM 0 HB2 LEU A 80 4.686 -7.384 -6.588 1.00 0.97 H new ATOM 0 HB3 LEU A 80 3.651 -7.274 -7.998 1.00 0.97 H new ATOM 0 HG LEU A 80 3.239 -9.212 -5.688 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.337 -7.795 -5.119 1.00 0.85 H new ATOM 0 HD12 LEU A 80 2.871 -6.898 -5.019 1.00 0.85 H new ATOM 0 HD13 LEU A 80 1.789 -6.658 -6.412 1.00 0.85 H new ATOM 0 HD21 LEU A 80 1.075 -9.613 -6.807 1.00 1.00 H new ATOM 0 HD22 LEU A 80 1.552 -8.512 -8.121 1.00 1.00 H new ATOM 0 HD23 LEU A 80 2.437 -10.036 -7.871 1.00 1.00 H new ATOM 1025 N GLY A 81 7.047 -8.314 -8.800 1.00 1.11 N ATOM 1026 CA GLY A 81 7.933 -7.682 -9.760 1.00 1.16 C ATOM 1027 C GLY A 81 7.471 -6.281 -10.110 1.00 1.13 C ATOM 1028 O GLY A 81 7.694 -5.793 -11.216 1.00 1.18 O ATOM 0 H GLY A 81 7.510 -8.716 -7.984 1.00 1.11 H new ATOM 0 HA2 GLY A 81 8.943 -7.641 -9.352 1.00 1.16 H new ATOM 0 HA3 GLY A 81 7.980 -8.287 -10.666 1.00 1.16 H new ATOM 1032 N MET A 82 6.816 -5.633 -9.156 1.00 1.05 N ATOM 1033 CA MET A 82 6.323 -4.286 -9.369 1.00 1.02 C ATOM 1034 C MET A 82 7.486 -3.332 -9.613 1.00 1.05 C ATOM 1035 O MET A 82 8.343 -3.158 -8.747 1.00 1.02 O ATOM 1036 CB MET A 82 5.530 -3.814 -8.148 1.00 0.93 C ATOM 1037 CG MET A 82 4.364 -4.714 -7.774 1.00 0.90 C ATOM 1038 SD MET A 82 3.314 -4.010 -6.476 1.00 0.80 S ATOM 1039 CE MET A 82 4.088 -4.664 -5.003 1.00 0.76 C ATOM 0 H MET A 82 6.616 -6.019 -8.233 1.00 1.05 H new ATOM 0 HA MET A 82 5.671 -4.292 -10.243 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.206 -3.742 -7.296 1.00 0.93 H new ATOM 0 HB3 MET A 82 5.152 -2.810 -8.341 1.00 0.93 H new ATOM 0 HG2 MET A 82 3.759 -4.903 -8.661 1.00 0.90 H new ATOM 0 HG3 MET A 82 4.749 -5.678 -7.440 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.319 -4.974 -4.295 1.00 0.76 H new ATOM 0 HE2 MET A 82 4.706 -5.522 -5.267 1.00 0.76 H new ATOM 0 HE3 MET A 82 4.711 -3.895 -4.547 1.00 0.76 H new ATOM 1049 N GLU A 83 7.524 -2.724 -10.797 1.00 1.11 N ATOM 1050 CA GLU A 83 8.578 -1.770 -11.128 1.00 1.14 C ATOM 1051 C GLU A 83 8.301 -0.487 -10.350 1.00 1.08 C ATOM 1052 O GLU A 83 7.694 -0.523 -9.280 1.00 1.01 O ATOM 1053 CB GLU A 83 8.583 -1.487 -12.628 1.00 1.23 C ATOM 1054 CG GLU A 83 9.838 -2.016 -13.390 1.00 1.31 C ATOM 1055 CD GLU A 83 9.797 -1.780 -14.903 1.00 1.40 C ATOM 1056 OE1 GLU A 83 10.290 -0.720 -15.364 1.00 1.43 O ATOM 1057 OE2 GLU A 83 9.302 -2.670 -15.638 1.00 1.44 O ATOM 0 H GLU A 83 6.841 -2.874 -11.539 1.00 1.11 H new ATOM 0 HA GLU A 83 9.554 -2.174 -10.861 1.00 1.14 H new ATOM 0 HB2 GLU A 83 7.692 -1.933 -13.070 1.00 1.23 H new ATOM 0 HB3 GLU A 83 8.510 -0.410 -12.781 1.00 1.23 H new ATOM 0 HG2 GLU A 83 10.727 -1.535 -12.982 1.00 1.31 H new ATOM 0 HG3 GLU A 83 9.940 -3.085 -13.203 1.00 1.31 H new ATOM 1064 N GLU A 84 8.752 0.647 -10.872 1.00 1.12 N ATOM 1065 CA GLU A 84 8.502 1.915 -10.200 1.00 1.08 C ATOM 1066 C GLU A 84 7.263 2.505 -10.853 1.00 1.09 C ATOM 1067 O GLU A 84 6.820 2.019 -11.896 1.00 1.14 O ATOM 1068 CB GLU A 84 9.678 2.883 -10.378 1.00 1.14 C ATOM 1069 CG GLU A 84 11.061 2.299 -10.103 1.00 1.17 C ATOM 1070 CD GLU A 84 11.669 1.621 -11.324 1.00 1.25 C ATOM 1071 OE1 GLU A 84 11.846 2.302 -12.357 1.00 1.31 O ATOM 1072 OE2 GLU A 84 11.974 0.411 -11.249 1.00 1.25 O ATOM 0 H GLU A 84 9.282 0.715 -11.741 1.00 1.12 H new ATOM 0 HA GLU A 84 8.371 1.757 -9.130 1.00 1.08 H new ATOM 0 HB2 GLU A 84 9.661 3.263 -11.399 1.00 1.14 H new ATOM 0 HB3 GLU A 84 9.526 3.736 -9.717 1.00 1.14 H new ATOM 0 HG2 GLU A 84 11.726 3.094 -9.766 1.00 1.17 H new ATOM 0 HG3 GLU A 84 10.990 1.577 -9.290 1.00 1.17 H new ATOM 1079 N GLU A 85 6.700 3.541 -10.243 1.00 1.05 N ATOM 1080 CA GLU A 85 5.516 4.208 -10.786 1.00 1.07 C ATOM 1081 C GLU A 85 4.265 3.330 -10.761 1.00 1.04 C ATOM 1082 O GLU A 85 3.189 3.762 -11.175 1.00 1.06 O ATOM 1083 CB GLU A 85 5.795 4.666 -12.225 1.00 1.17 C ATOM 1084 CG GLU A 85 4.692 5.501 -12.853 1.00 1.21 C ATOM 1085 CD GLU A 85 4.510 6.833 -12.160 1.00 1.19 C ATOM 1086 OE1 GLU A 85 5.457 7.647 -12.186 1.00 1.22 O ATOM 1087 OE2 GLU A 85 3.424 7.064 -11.587 1.00 1.14 O ATOM 0 H GLU A 85 7.043 3.941 -9.370 1.00 1.05 H new ATOM 0 HA GLU A 85 5.314 5.065 -10.143 1.00 1.07 H new ATOM 0 HB2 GLU A 85 6.719 5.244 -12.235 1.00 1.17 H new ATOM 0 HB3 GLU A 85 5.963 3.786 -12.845 1.00 1.17 H new ATOM 0 HG2 GLU A 85 4.923 5.670 -13.905 1.00 1.21 H new ATOM 0 HG3 GLU A 85 3.755 4.945 -12.818 1.00 1.21 H new ATOM 1094 N ASP A 86 4.403 2.100 -10.279 1.00 1.00 N ATOM 1095 CA ASP A 86 3.271 1.183 -10.209 1.00 0.97 C ATOM 1096 C ASP A 86 2.061 1.828 -9.558 1.00 0.92 C ATOM 1097 O ASP A 86 2.130 2.953 -9.062 1.00 0.90 O ATOM 1098 CB ASP A 86 3.644 -0.075 -9.425 1.00 0.93 C ATOM 1099 CG ASP A 86 3.998 -1.232 -10.324 1.00 1.00 C ATOM 1100 OD1 ASP A 86 3.144 -1.622 -11.148 1.00 1.05 O ATOM 1101 OD2 ASP A 86 5.126 -1.756 -10.211 1.00 1.01 O ATOM 0 H ASP A 86 5.282 1.716 -9.933 1.00 1.00 H new ATOM 0 HA ASP A 86 3.015 0.918 -11.235 1.00 0.97 H new ATOM 0 HB2 ASP A 86 4.488 0.145 -8.772 1.00 0.93 H new ATOM 0 HB3 ASP A 86 2.810 -0.360 -8.783 1.00 0.93 H new ATOM 1106 N VAL A 87 0.950 1.100 -9.561 1.00 0.92 N ATOM 1107 CA VAL A 87 -0.282 1.594 -8.970 1.00 0.88 C ATOM 1108 C VAL A 87 -0.989 0.495 -8.196 1.00 0.83 C ATOM 1109 O VAL A 87 -0.910 -0.678 -8.553 1.00 0.86 O ATOM 1110 CB VAL A 87 -1.249 2.125 -10.053 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -2.589 2.481 -9.433 1.00 0.94 C ATOM 1112 CG2 VAL A 87 -0.644 3.339 -10.737 1.00 1.02 C ATOM 0 H VAL A 87 0.880 0.167 -9.967 1.00 0.92 H new ATOM 0 HA VAL A 87 -0.008 2.406 -8.296 1.00 0.88 H new ATOM 0 HB VAL A 87 -1.409 1.345 -10.797 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -3.260 2.854 -10.207 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -3.024 1.594 -8.972 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -2.446 3.251 -8.675 1.00 0.94 H new ATOM 0 HG21 VAL A 87 -1.331 3.707 -11.499 1.00 1.02 H new ATOM 0 HG22 VAL A 87 -0.467 4.122 -9.999 1.00 1.02 H new ATOM 0 HG23 VAL A 87 0.300 3.060 -11.204 1.00 1.02 H new ATOM 1122 N ILE A 88 -1.660 0.883 -7.118 1.00 0.76 N ATOM 1123 CA ILE A 88 -2.419 -0.053 -6.308 1.00 0.72 C ATOM 1124 C ILE A 88 -3.794 0.554 -6.092 1.00 0.73 C ATOM 1125 O ILE A 88 -3.923 1.755 -5.851 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.779 -0.313 -4.923 1.00 0.62 C ATOM 1127 CG1 ILE A 88 -0.448 -1.050 -5.080 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.710 -1.169 -4.077 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.184 -1.468 -3.758 1.00 0.56 C ATOM 0 H ILE A 88 -1.692 1.847 -6.786 1.00 0.76 H new ATOM 0 HA ILE A 88 -2.453 -1.009 -6.831 1.00 0.72 H new ATOM 0 HB ILE A 88 -1.609 0.649 -4.439 1.00 0.62 H new ATOM 0 HG12 ILE A 88 -0.605 -1.937 -5.693 1.00 0.63 H new ATOM 0 HG13 ILE A 88 0.250 -0.409 -5.619 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -2.254 -1.349 -3.103 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.660 -0.651 -3.943 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.884 -2.121 -4.578 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.124 -1.985 -3.951 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.374 -0.584 -3.150 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.494 -2.135 -3.226 1.00 0.56 H new ATOM 1141 N GLU A 89 -4.819 -0.283 -6.201 1.00 0.77 N ATOM 1142 CA GLU A 89 -6.191 0.155 -6.010 1.00 0.80 C ATOM 1143 C GLU A 89 -6.680 -0.340 -4.659 1.00 0.74 C ATOM 1144 O GLU A 89 -6.346 -1.448 -4.244 1.00 0.72 O ATOM 1145 CB GLU A 89 -7.096 -0.414 -7.107 1.00 0.90 C ATOM 1146 CG GLU A 89 -7.741 0.631 -8.007 1.00 0.98 C ATOM 1147 CD GLU A 89 -6.801 1.138 -9.086 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -6.383 0.317 -9.934 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -6.481 2.349 -9.086 1.00 1.01 O ATOM 0 H GLU A 89 -4.722 -1.274 -6.422 1.00 0.77 H new ATOM 0 HA GLU A 89 -6.226 1.244 -6.055 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -6.510 -1.094 -7.725 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.883 -1.006 -6.639 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -8.628 0.203 -8.475 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -8.076 1.471 -7.399 1.00 0.98 H new ATOM 1156 N VAL A 90 -7.457 0.486 -3.971 1.00 0.73 N ATOM 1157 CA VAL A 90 -8.004 0.096 -2.680 1.00 0.69 C ATOM 1158 C VAL A 90 -9.512 0.189 -2.814 1.00 0.77 C ATOM 1159 O VAL A 90 -10.035 1.165 -3.354 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.559 1.039 -1.535 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.966 0.454 -0.188 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -6.064 1.252 -1.583 1.00 0.54 C ATOM 0 H VAL A 90 -7.720 1.421 -4.282 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.651 -0.904 -2.428 1.00 0.69 H new ATOM 0 HB VAL A 90 -8.051 2.003 -1.663 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.649 1.124 0.611 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -9.049 0.337 -0.155 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.492 -0.518 -0.055 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.765 1.917 -0.773 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.556 0.294 -1.472 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.791 1.699 -2.539 1.00 0.54 H new ATOM 1172 N TYR A 91 -10.212 -0.833 -2.342 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.658 -0.827 -2.416 1.00 0.88 C ATOM 1174 C TYR A 91 -12.238 -1.061 -1.038 1.00 0.87 C ATOM 1175 O TYR A 91 -11.744 -1.894 -0.284 1.00 0.83 O ATOM 1176 CB TYR A 91 -12.159 -1.913 -3.364 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.750 -1.717 -4.805 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -10.454 -2.002 -5.230 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -12.666 -1.246 -5.746 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -10.077 -1.826 -6.562 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -12.298 -1.068 -7.082 1.00 1.13 C ATOM 1182 CZ TYR A 91 -11.003 -1.360 -7.484 1.00 1.10 C ATOM 1183 OH TYR A 91 -10.633 -1.182 -8.802 1.00 1.15 O ATOM 0 H TYR A 91 -9.806 -1.663 -1.911 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.978 0.143 -2.796 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.787 -2.878 -3.021 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -13.247 -1.953 -3.309 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.729 -2.365 -4.517 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -13.675 -1.015 -5.437 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -9.068 -2.052 -6.874 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -13.019 -0.704 -7.799 1.00 1.13 H new ATOM 0 HH TYR A 91 -11.400 -0.851 -9.315 1.00 1.15 H new ATOM 1193 N GLN A 92 -13.278 -0.301 -0.709 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.954 -0.442 0.570 1.00 0.92 C ATOM 1195 C GLN A 92 -14.443 -1.886 0.599 1.00 0.97 C ATOM 1196 O GLN A 92 -14.976 -2.384 -0.398 1.00 1.03 O ATOM 1197 CB GLN A 92 -15.127 0.544 0.639 1.00 0.98 C ATOM 1198 CG GLN A 92 -16.122 0.330 1.776 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.516 0.480 3.159 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.560 1.232 3.357 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.091 -0.224 4.132 1.00 1.01 N ATOM 0 H GLN A 92 -13.670 0.420 -1.315 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.307 -0.226 1.421 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.722 1.552 0.724 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.670 0.497 -0.305 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.940 1.043 1.669 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.554 -0.667 1.685 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.881 -0.834 3.922 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.742 -0.153 5.088 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.239 -2.572 1.720 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.667 -3.960 1.807 1.00 1.00 C ATOM 1212 C GLU A 93 -16.161 -4.031 2.074 1.00 1.09 C ATOM 1213 O GLU A 93 -16.718 -3.225 2.824 1.00 1.10 O ATOM 1214 CB GLU A 93 -13.895 -4.711 2.894 1.00 0.97 C ATOM 1215 CG GLU A 93 -13.968 -6.226 2.734 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.421 -6.702 1.388 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.180 -6.815 1.249 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.238 -6.948 0.469 1.00 1.08 O ATOM 0 H GLU A 93 -13.792 -2.200 2.558 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.454 -4.441 0.852 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.851 -4.398 2.873 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.291 -4.434 3.871 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.406 -6.700 3.539 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.004 -6.549 2.836 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.797 -5.018 1.449 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.234 -5.212 1.559 1.00 1.25 C ATOM 1227 C GLN A 94 -18.563 -6.683 1.354 1.00 1.31 C ATOM 1228 O GLN A 94 -17.691 -7.473 0.990 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.912 -4.404 0.468 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.469 -4.855 -0.912 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.904 -3.917 -2.002 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.436 -2.778 -2.086 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.811 -4.386 -2.850 1.00 1.42 N ATOM 0 H GLN A 94 -16.330 -5.702 0.854 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.578 -4.893 2.543 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.994 -4.507 0.556 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.680 -3.347 0.599 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.383 -4.944 -0.928 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.873 -5.848 -1.111 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -20.169 -5.335 -2.741 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -20.150 -3.798 -3.611 1.00 1.42 H new ATOM 1242 N THR A 95 -19.831 -7.028 1.573 1.00 1.39 N ATOM 1243 CA THR A 95 -20.330 -8.392 1.406 1.00 1.45 C ATOM 1244 C THR A 95 -21.770 -8.310 0.907 1.00 1.54 C ATOM 1245 O THR A 95 -22.388 -7.245 0.953 1.00 1.55 O ATOM 1246 CB THR A 95 -20.332 -9.165 2.740 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.227 -8.528 3.661 1.00 1.49 O ATOM 1248 CG2 THR A 95 -18.935 -9.201 3.344 1.00 1.39 C ATOM 0 H THR A 95 -20.545 -6.365 1.873 1.00 1.39 H new ATOM 0 HA THR A 95 -19.680 -8.914 0.704 1.00 1.45 H new ATOM 0 HB THR A 95 -20.658 -10.187 2.547 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.230 -9.020 4.508 1.00 1.49 H new ATOM 0 HG21 THR A 95 -18.959 -9.751 4.285 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.252 -9.695 2.652 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.592 -8.183 3.528 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.303 -9.432 0.431 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.673 -9.439 -0.057 1.00 1.70 C ATOM 1258 C GLY A 96 -24.669 -9.191 1.062 1.00 1.74 C ATOM 1259 O GLY A 96 -24.290 -8.805 2.167 1.00 1.69 O ATOM 0 H GLY A 96 -21.818 -10.328 0.374 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.790 -8.674 -0.824 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -23.887 -10.398 -0.528 1.00 1.70 H new ATOM 1263 N GLY A 97 -25.946 -9.411 0.775 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.009 -9.217 1.762 1.00 1.87 C ATOM 1265 C GLY A 97 -28.203 -10.100 1.407 1.00 1.97 C ATOM 1266 O GLY A 97 -28.209 -10.747 0.356 1.00 2.00 O ATOM 0 H GLY A 97 -26.275 -9.726 -0.138 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.644 -9.465 2.759 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.312 -8.170 1.785 1.00 1.87 H new