USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 437 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 59 SER OG : rot 180:sc= 0.376 USER MOD Set 1.2: A 61 THR OG1 : rot 116:sc= 0.413 USER MOD Set 2.1: A 32 THR OG1 : rot 36:sc= 0.0535 USER MOD Set 2.2: A 33 CYS SG : rot -38:sc= -0.734! USER MOD Set 2.3: A 35 HIS : no HD1:sc= 0 X(o=-0.52,f=-0.52) USER MOD Set 2.4: A 36 CYS SG : rot 112:sc= 0.164 USER MOD Single : A 25 SER OG : rot 39:sc= 0.239 USER MOD Single : A 27 HIS : no HD1:sc= -0.446 K(o=-0.45,f=-1.1) USER MOD Single : A 31 MET CE :methyl 162:sc= -0.128 (180deg=-0.757) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= 0.629 (180deg=0.456) USER MOD Single : A 47 THR OG1 : rot 90:sc= 1.02 USER MOD Single : A 54 HIS : no HD1:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.21) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 90:sc= 0.0054 USER MOD Single : A 83 THR OG1 : rot 29:sc= 0.457 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 6.198 4.861 12.482 1.00 0.00 N ATOM 2 CA ALA A 22 6.619 5.415 11.174 1.00 0.00 C ATOM 3 C ALA A 22 5.437 5.438 10.184 1.00 0.00 C ATOM 4 O ALA A 22 4.333 4.969 10.498 1.00 0.00 O ATOM 5 CB ALA A 22 7.809 4.610 10.614 1.00 0.00 C ATOM 0 HA ALA A 22 6.945 6.445 11.317 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.110 5.026 9.653 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.645 4.665 11.311 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.514 3.569 10.482 1.00 0.00 H new ATOM 11 N GLY A 23 5.692 5.988 8.989 1.00 0.00 N ATOM 12 CA GLY A 23 4.712 6.052 7.915 1.00 0.00 C ATOM 13 C GLY A 23 5.384 5.816 6.578 1.00 0.00 C ATOM 14 O GLY A 23 6.128 6.680 6.102 1.00 0.00 O ATOM 0 H GLY A 23 6.592 6.402 8.747 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.935 5.305 8.077 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.223 7.026 7.917 1.00 0.00 H new ATOM 18 N LEU A 24 5.145 4.630 5.989 1.00 0.00 N ATOM 19 CA LEU A 24 5.778 4.211 4.721 1.00 0.00 C ATOM 20 C LEU A 24 5.077 4.858 3.514 1.00 0.00 C ATOM 21 O LEU A 24 3.970 5.377 3.634 1.00 0.00 O ATOM 22 CB LEU A 24 5.771 2.657 4.584 1.00 0.00 C ATOM 23 CG LEU A 24 6.883 1.882 5.362 1.00 0.00 C ATOM 24 CD1 LEU A 24 8.286 2.304 4.879 1.00 0.00 C ATOM 25 CD2 LEU A 24 6.748 2.030 6.900 1.00 0.00 C ATOM 0 H LEU A 24 4.508 3.934 6.377 1.00 0.00 H new ATOM 0 HA LEU A 24 6.813 4.551 4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.801 2.290 4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.858 2.408 3.526 1.00 0.00 H new ATOM 0 HG LEU A 24 6.747 0.823 5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.044 1.751 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.385 2.086 3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.422 3.373 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.545 1.472 7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.821 3.083 7.172 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.782 1.639 7.220 1.00 0.00 H new ATOM 37 N SER A 25 5.758 4.814 2.357 1.00 0.00 N ATOM 38 CA SER A 25 5.245 5.343 1.086 1.00 0.00 C ATOM 39 C SER A 25 5.887 4.561 -0.072 1.00 0.00 C ATOM 40 O SER A 25 7.092 4.668 -0.299 1.00 0.00 O ATOM 41 CB SER A 25 5.546 6.865 0.979 1.00 0.00 C ATOM 42 OG SER A 25 6.918 7.139 1.215 1.00 0.00 O ATOM 0 H SER A 25 6.689 4.406 2.279 1.00 0.00 H new ATOM 0 HA SER A 25 4.163 5.219 1.037 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.267 7.224 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.935 7.410 1.699 1.00 0.00 H new ATOM 0 HG SER A 25 7.467 6.444 0.796 1.00 0.00 H new ATOM 48 N PHE A 26 5.076 3.747 -0.773 1.00 0.00 N ATOM 49 CA PHE A 26 5.531 2.917 -1.920 1.00 0.00 C ATOM 50 C PHE A 26 4.931 3.474 -3.222 1.00 0.00 C ATOM 51 O PHE A 26 3.704 3.453 -3.387 1.00 0.00 O ATOM 52 CB PHE A 26 5.097 1.434 -1.735 1.00 0.00 C ATOM 53 CG PHE A 26 5.533 0.794 -0.411 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.774 0.158 -0.282 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.696 0.821 0.708 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.152 -0.424 0.914 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.082 0.242 1.899 1.00 0.00 C ATOM 58 CZ PHE A 26 6.310 -0.382 2.002 1.00 0.00 C ATOM 0 H PHE A 26 4.083 3.641 -0.565 1.00 0.00 H new ATOM 0 HA PHE A 26 6.619 2.953 -1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.011 1.376 -1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.504 0.846 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.445 0.122 -1.128 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.732 1.303 0.639 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.111 -0.913 0.995 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.422 0.277 2.753 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.609 -0.836 2.935 1.00 0.00 H new ATOM 68 N HIS A 27 5.784 3.955 -4.154 1.00 0.00 N ATOM 69 CA HIS A 27 5.313 4.518 -5.432 1.00 0.00 C ATOM 70 C HIS A 27 5.028 3.382 -6.451 1.00 0.00 C ATOM 71 O HIS A 27 5.904 2.904 -7.176 1.00 0.00 O ATOM 72 CB HIS A 27 6.285 5.605 -6.002 1.00 0.00 C ATOM 73 CG HIS A 27 7.660 5.132 -6.430 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.950 4.726 -7.720 1.00 0.00 N ATOM 75 CD2 HIS A 27 8.830 5.054 -5.754 1.00 0.00 C ATOM 76 CE1 HIS A 27 9.227 4.426 -7.808 1.00 0.00 C ATOM 77 NE2 HIS A 27 9.784 4.613 -6.634 1.00 0.00 N ATOM 0 H HIS A 27 6.798 3.963 -4.042 1.00 0.00 H new ATOM 0 HA HIS A 27 4.374 5.038 -5.242 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.804 6.075 -6.860 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.412 6.379 -5.245 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.984 5.295 -4.713 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.734 4.083 -8.698 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.767 4.456 -6.413 1.00 0.00 H new ATOM 86 N VAL A 28 3.773 2.919 -6.432 1.00 0.00 N ATOM 87 CA VAL A 28 3.247 1.962 -7.406 1.00 0.00 C ATOM 88 C VAL A 28 2.790 2.761 -8.644 1.00 0.00 C ATOM 89 O VAL A 28 1.638 3.203 -8.732 1.00 0.00 O ATOM 90 CB VAL A 28 2.062 1.117 -6.793 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.578 0.016 -7.768 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.464 0.510 -5.426 1.00 0.00 C ATOM 0 H VAL A 28 3.088 3.203 -5.731 1.00 0.00 H new ATOM 0 HA VAL A 28 4.019 1.246 -7.688 1.00 0.00 H new ATOM 0 HB VAL A 28 1.226 1.798 -6.631 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.762 -0.543 -7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.228 0.476 -8.692 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.402 -0.662 -7.990 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.631 -0.067 -5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.327 -0.142 -5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.717 1.312 -4.732 1.00 0.00 H new ATOM 102 N GLU A 29 3.739 2.994 -9.570 1.00 0.00 N ATOM 103 CA GLU A 29 3.529 3.859 -10.753 1.00 0.00 C ATOM 104 C GLU A 29 2.644 3.191 -11.834 1.00 0.00 C ATOM 105 O GLU A 29 2.288 3.833 -12.825 1.00 0.00 O ATOM 106 CB GLU A 29 4.880 4.358 -11.359 1.00 0.00 C ATOM 107 CG GLU A 29 5.849 3.266 -11.882 1.00 0.00 C ATOM 108 CD GLU A 29 6.658 2.560 -10.774 1.00 0.00 C ATOM 109 OE1 GLU A 29 7.672 3.126 -10.321 1.00 0.00 O ATOM 110 OE2 GLU A 29 6.279 1.450 -10.352 1.00 0.00 O ATOM 0 H GLU A 29 4.674 2.589 -9.522 1.00 0.00 H new ATOM 0 HA GLU A 29 2.984 4.732 -10.393 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.655 5.037 -12.182 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.401 4.940 -10.599 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.276 2.519 -12.431 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.542 3.719 -12.591 1.00 0.00 H new ATOM 117 N ASP A 30 2.288 1.912 -11.630 1.00 0.00 N ATOM 118 CA ASP A 30 1.337 1.183 -12.500 1.00 0.00 C ATOM 119 C ASP A 30 -0.118 1.423 -12.039 1.00 0.00 C ATOM 120 O ASP A 30 -1.055 1.306 -12.839 1.00 0.00 O ATOM 121 CB ASP A 30 1.671 -0.336 -12.472 1.00 0.00 C ATOM 122 CG ASP A 30 0.703 -1.206 -13.301 1.00 0.00 C ATOM 123 OD1 ASP A 30 0.901 -1.325 -14.532 1.00 0.00 O ATOM 124 OD2 ASP A 30 -0.261 -1.765 -12.726 1.00 0.00 O ATOM 0 H ASP A 30 2.649 1.350 -10.859 1.00 0.00 H new ATOM 0 HA ASP A 30 1.433 1.554 -13.520 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.685 -0.482 -12.845 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.659 -0.681 -11.438 1.00 0.00 H new ATOM 129 N MET A 31 -0.279 1.808 -10.758 1.00 0.00 N ATOM 130 CA MET A 31 -1.598 1.970 -10.116 1.00 0.00 C ATOM 131 C MET A 31 -2.404 3.114 -10.764 1.00 0.00 C ATOM 132 O MET A 31 -2.054 4.297 -10.632 1.00 0.00 O ATOM 133 CB MET A 31 -1.424 2.209 -8.593 1.00 0.00 C ATOM 134 CG MET A 31 -2.729 2.460 -7.819 1.00 0.00 C ATOM 135 SD MET A 31 -2.471 2.647 -6.043 1.00 0.00 S ATOM 136 CE MET A 31 -1.334 4.024 -5.968 1.00 0.00 C ATOM 0 H MET A 31 0.504 2.016 -10.138 1.00 0.00 H new ATOM 0 HA MET A 31 -2.164 1.050 -10.264 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.924 1.343 -8.160 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.764 3.064 -8.448 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.208 3.359 -8.207 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.415 1.631 -7.996 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.339 4.446 -4.963 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.329 3.680 -6.212 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.639 4.787 -6.684 1.00 0.00 H new ATOM 146 N THR A 32 -3.458 2.731 -11.498 1.00 0.00 N ATOM 147 CA THR A 32 -4.370 3.660 -12.176 1.00 0.00 C ATOM 148 C THR A 32 -5.786 3.501 -11.597 1.00 0.00 C ATOM 149 O THR A 32 -6.280 2.377 -11.498 1.00 0.00 O ATOM 150 CB THR A 32 -4.376 3.389 -13.721 1.00 0.00 C ATOM 151 OG1 THR A 32 -4.591 1.986 -13.964 1.00 0.00 O ATOM 152 CG2 THR A 32 -3.060 3.822 -14.397 1.00 0.00 C ATOM 0 H THR A 32 -3.704 1.751 -11.639 1.00 0.00 H new ATOM 0 HA THR A 32 -4.029 4.682 -12.011 1.00 0.00 H new ATOM 0 HB THR A 32 -5.183 3.982 -14.151 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.215 1.630 -13.297 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.114 3.614 -15.466 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.906 4.890 -14.243 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.228 3.269 -13.961 1.00 0.00 H new ATOM 160 N CYS A 33 -6.393 4.636 -11.188 1.00 0.00 N ATOM 161 CA CYS A 33 -7.784 4.746 -10.659 1.00 0.00 C ATOM 162 C CYS A 33 -7.996 4.019 -9.306 1.00 0.00 C ATOM 163 O CYS A 33 -7.256 3.095 -8.942 1.00 0.00 O ATOM 164 CB CYS A 33 -8.854 4.283 -11.692 1.00 0.00 C ATOM 165 SG CYS A 33 -9.080 2.490 -11.830 1.00 0.00 S ATOM 0 H CYS A 33 -5.917 5.538 -11.215 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.922 5.811 -10.475 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -9.810 4.733 -11.425 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.581 4.674 -12.672 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.927 1.898 -11.729 1.00 0.00 H new ATOM 171 N GLY A 34 -9.064 4.439 -8.590 1.00 0.00 N ATOM 172 CA GLY A 34 -9.420 3.899 -7.272 1.00 0.00 C ATOM 173 C GLY A 34 -9.883 2.442 -7.293 1.00 0.00 C ATOM 174 O GLY A 34 -10.059 1.843 -6.235 1.00 0.00 O ATOM 0 H GLY A 34 -9.701 5.165 -8.918 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.557 3.984 -6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.211 4.513 -6.842 1.00 0.00 H new ATOM 178 N HIS A 35 -10.097 1.874 -8.498 1.00 0.00 N ATOM 179 CA HIS A 35 -10.403 0.434 -8.662 1.00 0.00 C ATOM 180 C HIS A 35 -9.148 -0.415 -8.367 1.00 0.00 C ATOM 181 O HIS A 35 -9.216 -1.419 -7.640 1.00 0.00 O ATOM 182 CB HIS A 35 -10.932 0.142 -10.092 1.00 0.00 C ATOM 183 CG HIS A 35 -12.195 0.894 -10.451 1.00 0.00 C ATOM 184 ND1 HIS A 35 -12.419 1.451 -11.693 1.00 0.00 N ATOM 185 CD2 HIS A 35 -13.315 1.155 -9.727 1.00 0.00 C ATOM 186 CE1 HIS A 35 -13.610 2.017 -11.713 1.00 0.00 C ATOM 187 NE2 HIS A 35 -14.176 1.852 -10.535 1.00 0.00 N ATOM 0 H HIS A 35 -10.064 2.392 -9.376 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.183 0.165 -7.950 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -10.155 0.394 -10.813 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.120 -0.928 -10.187 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -13.494 0.866 -8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -14.049 2.531 -12.556 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -15.102 2.187 -10.268 1.00 0.00 H new ATOM 196 N CYS A 36 -7.997 0.024 -8.906 1.00 0.00 N ATOM 197 CA CYS A 36 -6.710 -0.677 -8.729 1.00 0.00 C ATOM 198 C CYS A 36 -6.060 -0.266 -7.401 1.00 0.00 C ATOM 199 O CYS A 36 -5.374 -1.066 -6.760 1.00 0.00 O ATOM 200 CB CYS A 36 -5.771 -0.362 -9.904 1.00 0.00 C ATOM 201 SG CYS A 36 -6.486 -0.732 -11.512 1.00 0.00 S ATOM 0 H CYS A 36 -7.931 0.869 -9.473 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.894 -1.751 -8.707 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.500 0.693 -9.870 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.849 -0.932 -9.785 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.695 0.376 -12.159 1.00 0.00 H new ATOM 207 N ALA A 37 -6.298 0.997 -7.005 1.00 0.00 N ATOM 208 CA ALA A 37 -5.827 1.550 -5.729 1.00 0.00 C ATOM 209 C ALA A 37 -6.585 0.925 -4.543 1.00 0.00 C ATOM 210 O ALA A 37 -6.002 0.687 -3.482 1.00 0.00 O ATOM 211 CB ALA A 37 -5.992 3.080 -5.733 1.00 0.00 C ATOM 0 H ALA A 37 -6.826 1.664 -7.567 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.771 1.307 -5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.641 3.486 -4.784 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.408 3.507 -6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.044 3.332 -5.869 1.00 0.00 H new ATOM 217 N GLY A 38 -7.880 0.633 -4.774 1.00 0.00 N ATOM 218 CA GLY A 38 -8.780 0.112 -3.750 1.00 0.00 C ATOM 219 C GLY A 38 -8.366 -1.247 -3.216 1.00 0.00 C ATOM 220 O GLY A 38 -8.354 -1.458 -2.002 1.00 0.00 O ATOM 0 H GLY A 38 -8.324 0.756 -5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.825 0.820 -2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.786 0.040 -4.164 1.00 0.00 H new ATOM 224 N VAL A 39 -7.995 -2.162 -4.129 1.00 0.00 N ATOM 225 CA VAL A 39 -7.601 -3.538 -3.765 1.00 0.00 C ATOM 226 C VAL A 39 -6.258 -3.555 -2.986 1.00 0.00 C ATOM 227 O VAL A 39 -6.034 -4.428 -2.138 1.00 0.00 O ATOM 228 CB VAL A 39 -7.525 -4.471 -5.032 1.00 0.00 C ATOM 229 CG1 VAL A 39 -6.386 -4.060 -5.992 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.423 -5.964 -4.634 1.00 0.00 C ATOM 0 H VAL A 39 -7.959 -1.973 -5.131 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.376 -3.932 -3.107 1.00 0.00 H new ATOM 0 HB VAL A 39 -8.460 -4.340 -5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.373 -4.732 -6.850 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.549 -3.038 -6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.431 -4.120 -5.470 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.373 -6.578 -5.533 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.525 -6.121 -4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.300 -6.246 -4.051 1.00 0.00 H new ATOM 240 N ILE A 40 -5.378 -2.566 -3.279 1.00 0.00 N ATOM 241 CA ILE A 40 -4.105 -2.378 -2.556 1.00 0.00 C ATOM 242 C ILE A 40 -4.382 -1.970 -1.101 1.00 0.00 C ATOM 243 O ILE A 40 -3.801 -2.535 -0.157 1.00 0.00 O ATOM 244 CB ILE A 40 -3.204 -1.278 -3.231 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.856 -1.657 -4.701 1.00 0.00 C ATOM 246 CG2 ILE A 40 -1.921 -1.031 -2.403 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.008 -0.630 -5.437 1.00 0.00 C ATOM 0 H ILE A 40 -5.533 -1.882 -4.020 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.571 -3.328 -2.588 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.774 -0.349 -3.255 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.329 -2.611 -4.701 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.784 -1.805 -5.253 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.315 -0.267 -2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.193 -0.695 -1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.350 -1.957 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.815 -0.977 -6.452 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.539 0.321 -5.474 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.061 -0.497 -4.913 1.00 0.00 H new ATOM 259 N LYS A 41 -5.284 -0.978 -0.952 1.00 0.00 N ATOM 260 CA LYS A 41 -5.725 -0.461 0.350 1.00 0.00 C ATOM 261 C LYS A 41 -6.311 -1.593 1.198 1.00 0.00 C ATOM 262 O LYS A 41 -5.907 -1.781 2.341 1.00 0.00 O ATOM 263 CB LYS A 41 -6.775 0.665 0.158 1.00 0.00 C ATOM 264 CG LYS A 41 -6.230 1.942 -0.518 1.00 0.00 C ATOM 265 CD LYS A 41 -7.336 2.971 -0.851 1.00 0.00 C ATOM 266 CE LYS A 41 -8.080 3.476 0.397 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.142 4.453 0.047 1.00 0.00 N ATOM 0 H LYS A 41 -5.728 -0.512 -1.743 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.861 -0.045 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.600 0.277 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.185 0.932 1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.494 2.408 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.710 1.667 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.891 3.820 -1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.052 2.518 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.523 2.630 0.923 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.370 3.940 1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.621 4.770 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.716 5.272 -0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.834 4.002 -0.585 1.00 0.00 H new ATOM 281 N GLY A 42 -7.208 -2.378 0.573 1.00 0.00 N ATOM 282 CA GLY A 42 -7.884 -3.492 1.236 1.00 0.00 C ATOM 283 C GLY A 42 -6.929 -4.622 1.628 1.00 0.00 C ATOM 284 O GLY A 42 -7.118 -5.257 2.669 1.00 0.00 O ATOM 0 H GLY A 42 -7.479 -2.253 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.389 -3.124 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.655 -3.888 0.575 1.00 0.00 H new ATOM 288 N ALA A 43 -5.887 -4.848 0.798 1.00 0.00 N ATOM 289 CA ALA A 43 -4.887 -5.905 1.032 1.00 0.00 C ATOM 290 C ALA A 43 -4.125 -5.656 2.341 1.00 0.00 C ATOM 291 O ALA A 43 -4.117 -6.504 3.241 1.00 0.00 O ATOM 292 CB ALA A 43 -3.907 -5.990 -0.159 1.00 0.00 C ATOM 0 H ALA A 43 -5.719 -4.304 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.410 -6.857 1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.174 -6.775 0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.460 -6.220 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.394 -5.035 -0.277 1.00 0.00 H new ATOM 298 N ILE A 44 -3.538 -4.456 2.452 1.00 0.00 N ATOM 299 CA ILE A 44 -2.692 -4.070 3.600 1.00 0.00 C ATOM 300 C ILE A 44 -3.523 -3.828 4.880 1.00 0.00 C ATOM 301 O ILE A 44 -3.147 -4.283 5.965 1.00 0.00 O ATOM 302 CB ILE A 44 -1.842 -2.791 3.258 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.029 -3.003 1.935 1.00 0.00 C ATOM 304 CG2 ILE A 44 -0.904 -2.418 4.438 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.295 -1.768 1.436 1.00 0.00 C ATOM 0 H ILE A 44 -3.634 -3.722 1.750 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.020 -4.905 3.796 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.527 -1.958 3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.303 -3.801 2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.711 -3.343 1.156 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.327 -1.531 4.178 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.501 -2.215 5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.225 -3.247 4.639 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.239 -2.009 0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.013 -0.972 1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.416 -1.437 2.193 1.00 0.00 H new ATOM 317 N GLU A 45 -4.653 -3.125 4.725 1.00 0.00 N ATOM 318 CA GLU A 45 -5.530 -2.695 5.845 1.00 0.00 C ATOM 319 C GLU A 45 -6.175 -3.887 6.588 1.00 0.00 C ATOM 320 O GLU A 45 -6.328 -3.854 7.819 1.00 0.00 O ATOM 321 CB GLU A 45 -6.622 -1.747 5.285 1.00 0.00 C ATOM 322 CG GLU A 45 -7.606 -1.171 6.315 1.00 0.00 C ATOM 323 CD GLU A 45 -8.632 -0.216 5.684 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.574 -0.699 5.019 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.520 1.014 5.869 1.00 0.00 O ATOM 0 H GLU A 45 -4.996 -2.831 3.811 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.915 -2.175 6.579 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.130 -0.917 4.779 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.192 -2.288 4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.132 -1.990 6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.049 -0.641 7.087 1.00 0.00 H new ATOM 332 N LYS A 46 -6.562 -4.926 5.828 1.00 0.00 N ATOM 333 CA LYS A 46 -7.205 -6.134 6.395 1.00 0.00 C ATOM 334 C LYS A 46 -6.172 -7.040 7.093 1.00 0.00 C ATOM 335 O LYS A 46 -6.468 -7.635 8.138 1.00 0.00 O ATOM 336 CB LYS A 46 -8.009 -6.915 5.304 1.00 0.00 C ATOM 337 CG LYS A 46 -9.461 -6.415 5.067 1.00 0.00 C ATOM 338 CD LYS A 46 -9.551 -4.913 4.695 1.00 0.00 C ATOM 339 CE LYS A 46 -10.995 -4.438 4.514 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.059 -3.005 4.152 1.00 0.00 N ATOM 0 H LYS A 46 -6.442 -4.957 4.816 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.917 -5.806 7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.463 -6.856 4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.046 -7.967 5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.913 -7.005 4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.048 -6.593 5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.072 -4.320 5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.996 -4.737 3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.479 -5.031 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.551 -4.605 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.002 -2.631 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.339 -2.479 4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.881 -2.896 3.133 1.00 0.00 H new ATOM 354 N THR A 47 -4.963 -7.124 6.518 1.00 0.00 N ATOM 355 CA THR A 47 -3.859 -7.911 7.086 1.00 0.00 C ATOM 356 C THR A 47 -3.311 -7.237 8.363 1.00 0.00 C ATOM 357 O THR A 47 -3.025 -7.908 9.361 1.00 0.00 O ATOM 358 CB THR A 47 -2.721 -8.097 6.030 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.269 -8.669 4.829 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.583 -9.000 6.540 1.00 0.00 C ATOM 0 H THR A 47 -4.724 -6.649 5.648 1.00 0.00 H new ATOM 0 HA THR A 47 -4.242 -8.895 7.357 1.00 0.00 H new ATOM 0 HB THR A 47 -2.300 -7.111 5.834 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.568 -7.952 4.232 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.820 -9.095 5.767 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.141 -8.559 7.434 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.981 -9.986 6.780 1.00 0.00 H new ATOM 368 N VAL A 48 -3.208 -5.894 8.332 1.00 0.00 N ATOM 369 CA VAL A 48 -2.661 -5.089 9.447 1.00 0.00 C ATOM 370 C VAL A 48 -3.719 -4.072 9.931 1.00 0.00 C ATOM 371 O VAL A 48 -3.872 -2.994 9.328 1.00 0.00 O ATOM 372 CB VAL A 48 -1.338 -4.326 9.036 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.732 -3.539 10.232 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.296 -5.288 8.428 1.00 0.00 C ATOM 0 H VAL A 48 -3.502 -5.334 7.532 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.410 -5.777 10.254 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.614 -3.602 8.269 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.175 -3.029 9.909 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.455 -2.804 10.588 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.491 -4.231 11.039 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.600 -4.730 8.157 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.039 -6.055 9.159 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.712 -5.760 7.538 1.00 0.00 H new ATOM 384 N PRO A 49 -4.516 -4.427 10.989 1.00 0.00 N ATOM 385 CA PRO A 49 -5.395 -3.459 11.685 1.00 0.00 C ATOM 386 C PRO A 49 -4.569 -2.326 12.343 1.00 0.00 C ATOM 387 O PRO A 49 -3.922 -2.540 13.376 1.00 0.00 O ATOM 388 CB PRO A 49 -6.136 -4.326 12.746 1.00 0.00 C ATOM 389 CG PRO A 49 -6.009 -5.736 12.247 1.00 0.00 C ATOM 390 CD PRO A 49 -4.668 -5.797 11.555 1.00 0.00 C ATOM 0 HA PRO A 49 -6.085 -2.952 11.011 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.686 -4.214 13.732 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.181 -4.031 12.837 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.060 -6.450 13.069 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.818 -5.984 11.559 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.865 -6.036 12.252 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.651 -6.559 10.776 1.00 0.00 H new ATOM 398 N GLY A 50 -4.581 -1.137 11.723 1.00 0.00 N ATOM 399 CA GLY A 50 -3.802 0.008 12.202 1.00 0.00 C ATOM 400 C GLY A 50 -2.815 0.542 11.167 1.00 0.00 C ATOM 401 O GLY A 50 -2.084 1.494 11.456 1.00 0.00 O ATOM 0 H GLY A 50 -5.127 -0.945 10.883 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.484 0.808 12.490 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.255 -0.283 13.099 1.00 0.00 H new ATOM 405 N ALA A 51 -2.765 -0.075 9.970 1.00 0.00 N ATOM 406 CA ALA A 51 -2.027 0.490 8.821 1.00 0.00 C ATOM 407 C ALA A 51 -2.937 1.505 8.116 1.00 0.00 C ATOM 408 O ALA A 51 -3.949 1.114 7.509 1.00 0.00 O ATOM 409 CB ALA A 51 -1.575 -0.615 7.851 1.00 0.00 C ATOM 0 H ALA A 51 -3.226 -0.963 9.773 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.124 0.987 9.175 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.035 -0.168 7.016 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.921 -1.313 8.374 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.448 -1.148 7.474 1.00 0.00 H new ATOM 415 N ALA A 52 -2.615 2.808 8.246 1.00 0.00 N ATOM 416 CA ALA A 52 -3.423 3.876 7.643 1.00 0.00 C ATOM 417 C ALA A 52 -3.106 3.978 6.143 1.00 0.00 C ATOM 418 O ALA A 52 -2.154 4.656 5.744 1.00 0.00 O ATOM 419 CB ALA A 52 -3.166 5.207 8.368 1.00 0.00 C ATOM 0 H ALA A 52 -1.801 3.141 8.763 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.482 3.641 7.751 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.770 5.992 7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.435 5.106 9.420 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.111 5.468 8.286 1.00 0.00 H new ATOM 425 N VAL A 53 -3.939 3.318 5.329 1.00 0.00 N ATOM 426 CA VAL A 53 -3.700 3.137 3.889 1.00 0.00 C ATOM 427 C VAL A 53 -4.294 4.309 3.077 1.00 0.00 C ATOM 428 O VAL A 53 -5.437 4.732 3.314 1.00 0.00 O ATOM 429 CB VAL A 53 -4.300 1.759 3.384 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.585 0.549 4.041 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.832 1.672 3.623 1.00 0.00 C ATOM 0 H VAL A 53 -4.806 2.890 5.653 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.621 3.122 3.732 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.123 1.719 2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.023 -0.378 3.671 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.524 0.574 3.791 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.704 0.600 5.123 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.203 0.712 3.263 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.040 1.764 4.689 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.331 2.478 3.085 1.00 0.00 H new ATOM 441 N HIS A 54 -3.491 4.876 2.158 1.00 0.00 N ATOM 442 CA HIS A 54 -3.988 5.800 1.140 1.00 0.00 C ATOM 443 C HIS A 54 -3.209 5.531 -0.139 1.00 0.00 C ATOM 444 O HIS A 54 -2.058 5.951 -0.272 1.00 0.00 O ATOM 445 CB HIS A 54 -3.846 7.279 1.609 1.00 0.00 C ATOM 446 CG HIS A 54 -4.602 8.307 0.783 1.00 0.00 C ATOM 447 ND1 HIS A 54 -5.243 9.389 1.349 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.791 8.438 -0.560 1.00 0.00 C ATOM 449 CE1 HIS A 54 -5.789 10.126 0.402 1.00 0.00 C ATOM 450 NE2 HIS A 54 -5.531 9.569 -0.764 1.00 0.00 N ATOM 0 H HIS A 54 -2.487 4.704 2.106 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.052 5.642 0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -4.187 7.348 2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.788 7.543 1.604 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -4.423 7.770 -1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.353 11.034 0.556 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -5.834 9.924 -1.671 1.00 0.00 H new ATOM 459 N ALA A 55 -3.828 4.781 -1.051 1.00 0.00 N ATOM 460 CA ALA A 55 -3.298 4.568 -2.391 1.00 0.00 C ATOM 461 C ALA A 55 -3.905 5.638 -3.305 1.00 0.00 C ATOM 462 O ALA A 55 -5.124 5.660 -3.516 1.00 0.00 O ATOM 463 CB ALA A 55 -3.622 3.146 -2.863 1.00 0.00 C ATOM 0 H ALA A 55 -4.713 4.304 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.212 4.661 -2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.222 2.995 -3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.172 2.425 -2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.703 3.005 -2.879 1.00 0.00 H new ATOM 469 N ASP A 56 -3.060 6.545 -3.812 1.00 0.00 N ATOM 470 CA ASP A 56 -3.506 7.719 -4.570 1.00 0.00 C ATOM 471 C ASP A 56 -3.176 7.502 -6.052 1.00 0.00 C ATOM 472 O ASP A 56 -2.005 7.309 -6.369 1.00 0.00 O ATOM 473 CB ASP A 56 -2.803 8.994 -4.031 1.00 0.00 C ATOM 474 CG ASP A 56 -3.459 10.292 -4.535 1.00 0.00 C ATOM 475 OD1 ASP A 56 -3.171 10.710 -5.675 1.00 0.00 O ATOM 476 OD2 ASP A 56 -4.276 10.893 -3.800 1.00 0.00 O ATOM 0 H ASP A 56 -2.047 6.485 -3.708 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.582 7.852 -4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.822 8.981 -2.941 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.755 8.981 -4.331 1.00 0.00 H new ATOM 481 N PRO A 57 -4.186 7.507 -6.978 1.00 0.00 N ATOM 482 CA PRO A 57 -3.946 7.296 -8.432 1.00 0.00 C ATOM 483 C PRO A 57 -3.067 8.396 -9.079 1.00 0.00 C ATOM 484 O PRO A 57 -2.271 8.105 -9.972 1.00 0.00 O ATOM 485 CB PRO A 57 -5.379 7.283 -9.043 1.00 0.00 C ATOM 486 CG PRO A 57 -6.287 6.996 -7.879 1.00 0.00 C ATOM 487 CD PRO A 57 -5.639 7.675 -6.696 1.00 0.00 C ATOM 0 HA PRO A 57 -3.387 6.378 -8.614 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.620 8.239 -9.507 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.473 6.520 -9.816 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.290 7.385 -8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.386 5.923 -7.712 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.920 8.726 -6.629 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.925 7.208 -5.754 1.00 0.00 H new ATOM 495 N ALA A 58 -3.227 9.648 -8.610 1.00 0.00 N ATOM 496 CA ALA A 58 -2.543 10.831 -9.194 1.00 0.00 C ATOM 497 C ALA A 58 -1.072 10.936 -8.739 1.00 0.00 C ATOM 498 O ALA A 58 -0.208 11.385 -9.500 1.00 0.00 O ATOM 499 CB ALA A 58 -3.310 12.111 -8.839 1.00 0.00 C ATOM 0 H ALA A 58 -3.830 9.874 -7.819 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.535 10.706 -10.277 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.801 12.972 -9.272 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.323 12.051 -9.237 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.352 12.221 -7.755 1.00 0.00 H new ATOM 505 N SER A 59 -0.805 10.542 -7.486 1.00 0.00 N ATOM 506 CA SER A 59 0.558 10.545 -6.909 1.00 0.00 C ATOM 507 C SER A 59 1.238 9.178 -7.139 1.00 0.00 C ATOM 508 O SER A 59 2.470 9.072 -7.071 1.00 0.00 O ATOM 509 CB SER A 59 0.493 10.874 -5.397 1.00 0.00 C ATOM 510 OG SER A 59 1.787 10.994 -4.838 1.00 0.00 O ATOM 0 H SER A 59 -1.522 10.212 -6.840 1.00 0.00 H new ATOM 0 HA SER A 59 1.152 11.312 -7.406 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.056 11.804 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.059 10.091 -4.876 1.00 0.00 H new ATOM 0 HG SER A 59 1.713 11.203 -3.883 1.00 0.00 H new ATOM 516 N ARG A 60 0.399 8.147 -7.411 1.00 0.00 N ATOM 517 CA ARG A 60 0.818 6.737 -7.609 1.00 0.00 C ATOM 518 C ARG A 60 1.506 6.187 -6.344 1.00 0.00 C ATOM 519 O ARG A 60 2.383 5.334 -6.432 1.00 0.00 O ATOM 520 CB ARG A 60 1.728 6.549 -8.871 1.00 0.00 C ATOM 521 CG ARG A 60 1.038 6.755 -10.242 1.00 0.00 C ATOM 522 CD ARG A 60 0.841 8.229 -10.620 1.00 0.00 C ATOM 523 NE ARG A 60 0.150 8.373 -11.914 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.008 9.524 -12.582 1.00 0.00 C ATOM 525 NH1 ARG A 60 0.518 10.653 -12.126 1.00 0.00 N ATOM 526 NH2 ARG A 60 -0.682 9.531 -13.719 1.00 0.00 N ATOM 0 H ARG A 60 -0.609 8.276 -7.501 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.089 6.161 -7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.564 7.245 -8.799 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.148 5.543 -8.845 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.633 6.268 -11.015 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.067 6.260 -10.228 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.265 8.730 -9.842 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.810 8.725 -10.668 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.239 7.529 -12.335 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.051 10.653 -11.256 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.390 11.522 -12.645 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.078 8.664 -14.083 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.806 10.403 -14.233 1.00 0.00 H new ATOM 540 N THR A 61 1.059 6.636 -5.158 1.00 0.00 N ATOM 541 CA THR A 61 1.748 6.350 -3.889 1.00 0.00 C ATOM 542 C THR A 61 0.787 5.688 -2.886 1.00 0.00 C ATOM 543 O THR A 61 -0.341 6.148 -2.701 1.00 0.00 O ATOM 544 CB THR A 61 2.340 7.665 -3.284 1.00 0.00 C ATOM 545 OG1 THR A 61 3.134 8.338 -4.278 1.00 0.00 O ATOM 546 CG2 THR A 61 3.211 7.396 -2.043 1.00 0.00 C ATOM 0 H THR A 61 0.217 7.202 -5.053 1.00 0.00 H new ATOM 0 HA THR A 61 2.565 5.658 -4.091 1.00 0.00 H new ATOM 0 HB THR A 61 1.500 8.288 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.728 9.205 -4.489 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.599 8.340 -1.659 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.609 6.912 -1.274 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.042 6.746 -2.316 1.00 0.00 H new ATOM 554 N VAL A 62 1.236 4.587 -2.272 1.00 0.00 N ATOM 555 CA VAL A 62 0.514 3.901 -1.200 1.00 0.00 C ATOM 556 C VAL A 62 1.222 4.203 0.120 1.00 0.00 C ATOM 557 O VAL A 62 2.312 3.675 0.375 1.00 0.00 O ATOM 558 CB VAL A 62 0.466 2.349 -1.435 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.383 1.642 -0.350 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.039 2.017 -2.855 1.00 0.00 C ATOM 0 H VAL A 62 2.123 4.144 -2.511 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.515 4.259 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 62 1.484 1.968 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.397 0.569 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.051 1.831 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.402 2.028 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.062 0.936 -2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.043 2.420 -2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.631 2.460 -3.592 1.00 0.00 H new ATOM 570 N VAL A 63 0.620 5.070 0.941 1.00 0.00 N ATOM 571 CA VAL A 63 1.178 5.440 2.245 1.00 0.00 C ATOM 572 C VAL A 63 0.459 4.636 3.338 1.00 0.00 C ATOM 573 O VAL A 63 -0.761 4.459 3.277 1.00 0.00 O ATOM 574 CB VAL A 63 1.093 6.996 2.526 1.00 0.00 C ATOM 575 CG1 VAL A 63 1.894 7.801 1.474 1.00 0.00 C ATOM 576 CG2 VAL A 63 -0.368 7.505 2.600 1.00 0.00 C ATOM 0 H VAL A 63 -0.262 5.532 0.722 1.00 0.00 H new ATOM 0 HA VAL A 63 2.241 5.197 2.245 1.00 0.00 H new ATOM 0 HB VAL A 63 1.543 7.158 3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 63 1.816 8.866 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 63 2.941 7.500 1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 63 1.490 7.605 0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -0.370 8.578 2.794 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -0.871 7.307 1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -0.893 6.989 3.404 1.00 0.00 H new ATOM 586 N VAL A 64 1.232 4.100 4.301 1.00 0.00 N ATOM 587 CA VAL A 64 0.696 3.315 5.430 1.00 0.00 C ATOM 588 C VAL A 64 1.297 3.843 6.756 1.00 0.00 C ATOM 589 O VAL A 64 2.498 3.702 7.018 1.00 0.00 O ATOM 590 CB VAL A 64 0.931 1.759 5.241 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.067 1.205 4.081 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.420 1.416 5.007 1.00 0.00 C ATOM 0 H VAL A 64 2.247 4.199 4.319 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.386 3.446 5.464 1.00 0.00 H new ATOM 0 HB VAL A 64 0.625 1.280 6.171 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.247 0.135 3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.987 1.375 4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.333 1.714 3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.530 0.339 4.883 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.773 1.922 4.109 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.008 1.745 5.864 1.00 0.00 H new ATOM 602 N GLY A 65 0.450 4.503 7.561 1.00 0.00 N ATOM 603 CA GLY A 65 0.877 5.123 8.821 1.00 0.00 C ATOM 604 C GLY A 65 0.701 4.197 10.013 1.00 0.00 C ATOM 605 O GLY A 65 -0.095 3.253 9.960 1.00 0.00 O ATOM 0 H GLY A 65 -0.543 4.620 7.357 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.924 5.414 8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.304 6.035 8.986 1.00 0.00 H new ATOM 609 N GLY A 66 1.462 4.469 11.088 1.00 0.00 N ATOM 610 CA GLY A 66 1.371 3.710 12.342 1.00 0.00 C ATOM 611 C GLY A 66 2.199 2.429 12.354 1.00 0.00 C ATOM 612 O GLY A 66 2.202 1.707 13.355 1.00 0.00 O ATOM 0 H GLY A 66 2.154 5.218 11.109 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.695 4.347 13.165 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.327 3.457 12.527 1.00 0.00 H new ATOM 616 N VAL A 67 2.910 2.149 11.245 1.00 0.00 N ATOM 617 CA VAL A 67 3.703 0.913 11.071 1.00 0.00 C ATOM 618 C VAL A 67 5.169 1.264 10.743 1.00 0.00 C ATOM 619 O VAL A 67 5.444 2.259 10.070 1.00 0.00 O ATOM 620 CB VAL A 67 3.094 -0.012 9.939 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.674 -0.505 10.315 1.00 0.00 C ATOM 622 CG2 VAL A 67 3.075 0.709 8.565 1.00 0.00 C ATOM 0 H VAL A 67 2.952 2.775 10.441 1.00 0.00 H new ATOM 0 HA VAL A 67 3.669 0.358 12.009 1.00 0.00 H new ATOM 0 HB VAL A 67 3.743 -0.883 9.853 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.285 -1.137 9.517 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.721 -1.078 11.241 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.015 0.353 10.452 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.651 0.045 7.812 1.00 0.00 H new ATOM 0 HG22 VAL A 67 2.468 1.612 8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 67 4.093 0.977 8.281 1.00 0.00 H new ATOM 632 N SER A 68 6.097 0.445 11.249 1.00 0.00 N ATOM 633 CA SER A 68 7.545 0.578 10.973 1.00 0.00 C ATOM 634 C SER A 68 8.019 -0.564 10.059 1.00 0.00 C ATOM 635 O SER A 68 9.082 -0.471 9.438 1.00 0.00 O ATOM 636 CB SER A 68 8.332 0.547 12.302 1.00 0.00 C ATOM 637 OG SER A 68 7.794 1.476 13.223 1.00 0.00 O ATOM 0 H SER A 68 5.871 -0.335 11.866 1.00 0.00 H new ATOM 0 HA SER A 68 7.724 1.528 10.469 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.298 -0.456 12.727 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.381 0.778 12.115 1.00 0.00 H new ATOM 0 HG SER A 68 8.304 1.441 14.059 1.00 0.00 H new ATOM 643 N ASP A 69 7.201 -1.631 9.985 1.00 0.00 N ATOM 644 CA ASP A 69 7.535 -2.886 9.296 1.00 0.00 C ATOM 645 C ASP A 69 7.356 -2.745 7.773 1.00 0.00 C ATOM 646 O ASP A 69 6.367 -3.214 7.209 1.00 0.00 O ATOM 647 CB ASP A 69 6.650 -4.031 9.861 1.00 0.00 C ATOM 648 CG ASP A 69 6.858 -4.256 11.362 1.00 0.00 C ATOM 649 OD1 ASP A 69 6.226 -3.540 12.174 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.672 -5.130 11.739 1.00 0.00 O ATOM 0 H ASP A 69 6.274 -1.642 10.411 1.00 0.00 H new ATOM 0 HA ASP A 69 8.583 -3.125 9.476 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.601 -3.799 9.675 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.872 -4.954 9.326 1.00 0.00 H new ATOM 655 N ALA A 70 8.328 -2.071 7.133 1.00 0.00 N ATOM 656 CA ALA A 70 8.341 -1.820 5.683 1.00 0.00 C ATOM 657 C ALA A 70 8.358 -3.128 4.884 1.00 0.00 C ATOM 658 O ALA A 70 7.666 -3.250 3.866 1.00 0.00 O ATOM 659 CB ALA A 70 9.559 -0.959 5.307 1.00 0.00 C ATOM 0 H ALA A 70 9.137 -1.681 7.616 1.00 0.00 H new ATOM 0 HA ALA A 70 7.426 -1.285 5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.559 -0.779 4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.508 -0.006 5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.474 -1.481 5.588 1.00 0.00 H new ATOM 665 N ALA A 71 9.165 -4.088 5.369 1.00 0.00 N ATOM 666 CA ALA A 71 9.339 -5.403 4.734 1.00 0.00 C ATOM 667 C ALA A 71 8.035 -6.213 4.777 1.00 0.00 C ATOM 668 O ALA A 71 7.663 -6.855 3.791 1.00 0.00 O ATOM 669 CB ALA A 71 10.488 -6.173 5.414 1.00 0.00 C ATOM 0 H ALA A 71 9.718 -3.971 6.218 1.00 0.00 H new ATOM 0 HA ALA A 71 9.597 -5.249 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.608 -7.145 4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.413 -5.605 5.318 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.257 -6.314 6.470 1.00 0.00 H new ATOM 675 N HIS A 72 7.344 -6.148 5.930 1.00 0.00 N ATOM 676 CA HIS A 72 6.060 -6.838 6.149 1.00 0.00 C ATOM 677 C HIS A 72 4.983 -6.299 5.195 1.00 0.00 C ATOM 678 O HIS A 72 4.317 -7.076 4.498 1.00 0.00 O ATOM 679 CB HIS A 72 5.613 -6.678 7.621 1.00 0.00 C ATOM 680 CG HIS A 72 4.316 -7.369 7.976 1.00 0.00 C ATOM 681 ND1 HIS A 72 4.232 -8.712 8.270 1.00 0.00 N ATOM 682 CD2 HIS A 72 3.048 -6.894 8.068 1.00 0.00 C ATOM 683 CE1 HIS A 72 2.978 -9.027 8.529 1.00 0.00 C ATOM 684 NE2 HIS A 72 2.240 -7.943 8.414 1.00 0.00 N ATOM 0 H HIS A 72 7.662 -5.614 6.738 1.00 0.00 H new ATOM 0 HA HIS A 72 6.197 -7.899 5.939 1.00 0.00 H new ATOM 0 HB2 HIS A 72 6.401 -7.064 8.268 1.00 0.00 H new ATOM 0 HB3 HIS A 72 5.512 -5.615 7.840 1.00 0.00 H new ATOM 0 HD2 HIS A 72 2.734 -5.875 7.899 1.00 0.00 H new ATOM 0 HE1 HIS A 72 2.617 -10.010 8.792 1.00 0.00 H new ATOM 0 HE2 HIS A 72 1.232 -7.893 8.559 1.00 0.00 H new ATOM 693 N ILE A 73 4.845 -4.955 5.165 1.00 0.00 N ATOM 694 CA ILE A 73 3.869 -4.261 4.298 1.00 0.00 C ATOM 695 C ILE A 73 4.130 -4.610 2.820 1.00 0.00 C ATOM 696 O ILE A 73 3.189 -4.893 2.069 1.00 0.00 O ATOM 697 CB ILE A 73 3.914 -2.694 4.483 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.651 -2.278 5.968 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.911 -1.987 3.528 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.258 -2.597 6.503 1.00 0.00 C ATOM 0 H ILE A 73 5.405 -4.324 5.739 1.00 0.00 H new ATOM 0 HA ILE A 73 2.877 -4.604 4.593 1.00 0.00 H new ATOM 0 HB ILE A 73 4.921 -2.368 4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.387 -2.774 6.602 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.820 -1.205 6.062 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.964 -0.909 3.678 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.165 -2.223 2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.900 -2.333 3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.182 -2.268 7.539 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.510 -2.079 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.085 -3.672 6.450 1.00 0.00 H new ATOM 712 N ALA A 74 5.430 -4.626 2.452 1.00 0.00 N ATOM 713 CA ALA A 74 5.902 -4.915 1.084 1.00 0.00 C ATOM 714 C ALA A 74 5.462 -6.314 0.615 1.00 0.00 C ATOM 715 O ALA A 74 5.089 -6.491 -0.549 1.00 0.00 O ATOM 716 CB ALA A 74 7.433 -4.766 1.000 1.00 0.00 C ATOM 0 H ALA A 74 6.189 -4.436 3.107 1.00 0.00 H new ATOM 0 HA ALA A 74 5.444 -4.188 0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.764 -4.983 -0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.714 -3.747 1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.905 -5.463 1.692 1.00 0.00 H new ATOM 722 N GLU A 75 5.483 -7.285 1.547 1.00 0.00 N ATOM 723 CA GLU A 75 5.044 -8.672 1.289 1.00 0.00 C ATOM 724 C GLU A 75 3.543 -8.728 0.968 1.00 0.00 C ATOM 725 O GLU A 75 3.122 -9.468 0.071 1.00 0.00 O ATOM 726 CB GLU A 75 5.367 -9.579 2.510 1.00 0.00 C ATOM 727 CG GLU A 75 6.872 -9.805 2.760 1.00 0.00 C ATOM 728 CD GLU A 75 7.555 -10.640 1.663 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.991 -10.064 0.637 1.00 0.00 O ATOM 730 OE2 GLU A 75 7.658 -11.877 1.819 1.00 0.00 O ATOM 0 H GLU A 75 5.805 -7.131 2.502 1.00 0.00 H new ATOM 0 HA GLU A 75 5.590 -9.041 0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.926 -9.135 3.403 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.887 -10.547 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.370 -8.838 2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.002 -10.304 3.720 1.00 0.00 H new ATOM 737 N ILE A 76 2.756 -7.926 1.698 1.00 0.00 N ATOM 738 CA ILE A 76 1.282 -7.898 1.564 1.00 0.00 C ATOM 739 C ILE A 76 0.852 -7.335 0.189 1.00 0.00 C ATOM 740 O ILE A 76 0.054 -7.946 -0.530 1.00 0.00 O ATOM 741 CB ILE A 76 0.619 -7.031 2.694 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.161 -7.424 4.098 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.923 -7.164 2.651 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.753 -6.481 5.214 1.00 0.00 C ATOM 0 H ILE A 76 3.116 -7.278 2.398 1.00 0.00 H new ATOM 0 HA ILE A 76 0.942 -8.930 1.655 1.00 0.00 H new ATOM 0 HB ILE A 76 0.883 -5.989 2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.812 -8.428 4.341 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.249 -7.467 4.055 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.363 -6.556 3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.291 -6.823 1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.202 -8.207 2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.174 -6.830 6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.126 -5.480 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.334 -6.455 5.289 1.00 0.00 H new ATOM 756 N ILE A 77 1.394 -6.159 -0.155 1.00 0.00 N ATOM 757 CA ILE A 77 1.035 -5.426 -1.394 1.00 0.00 C ATOM 758 C ILE A 77 1.585 -6.134 -2.665 1.00 0.00 C ATOM 759 O ILE A 77 0.964 -6.066 -3.738 1.00 0.00 O ATOM 760 CB ILE A 77 1.507 -3.919 -1.306 1.00 0.00 C ATOM 761 CG1 ILE A 77 1.207 -3.113 -2.611 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.998 -3.814 -0.932 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.658 -1.657 -2.576 1.00 0.00 C ATOM 0 H ILE A 77 2.095 -5.682 0.413 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.051 -5.430 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 77 0.919 -3.465 -0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.694 -3.610 -3.450 1.00 0.00 H new ATOM 0 HG13 ILE A 77 0.134 -3.143 -2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.287 -2.764 -0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.164 -4.284 0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.599 -4.319 -1.688 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.409 -1.176 -3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.152 -1.139 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.736 -1.614 -2.419 1.00 0.00 H new ATOM 775 N THR A 78 2.729 -6.843 -2.534 1.00 0.00 N ATOM 776 CA THR A 78 3.286 -7.644 -3.647 1.00 0.00 C ATOM 777 C THR A 78 2.471 -8.940 -3.836 1.00 0.00 C ATOM 778 O THR A 78 2.381 -9.463 -4.950 1.00 0.00 O ATOM 779 CB THR A 78 4.824 -7.941 -3.500 1.00 0.00 C ATOM 780 OG1 THR A 78 5.382 -8.270 -4.785 1.00 0.00 O ATOM 781 CG2 THR A 78 5.137 -9.086 -2.522 1.00 0.00 C ATOM 0 H THR A 78 3.280 -6.877 -1.676 1.00 0.00 H new ATOM 0 HA THR A 78 3.195 -7.036 -4.547 1.00 0.00 H new ATOM 0 HB THR A 78 5.271 -7.033 -3.094 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.340 -8.453 -4.689 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.215 -9.236 -2.470 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.758 -8.833 -1.532 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.660 -10.002 -2.870 1.00 0.00 H new ATOM 789 N ALA A 79 1.872 -9.441 -2.729 1.00 0.00 N ATOM 790 CA ALA A 79 0.933 -10.582 -2.759 1.00 0.00 C ATOM 791 C ALA A 79 -0.369 -10.196 -3.492 1.00 0.00 C ATOM 792 O ALA A 79 -1.040 -11.057 -4.064 1.00 0.00 O ATOM 793 CB ALA A 79 0.643 -11.082 -1.331 1.00 0.00 C ATOM 0 H ALA A 79 2.027 -9.065 -1.794 1.00 0.00 H new ATOM 0 HA ALA A 79 1.397 -11.399 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -0.050 -11.922 -1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.573 -11.402 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.200 -10.276 -0.746 1.00 0.00 H new ATOM 799 N ALA A 80 -0.695 -8.881 -3.485 1.00 0.00 N ATOM 800 CA ALA A 80 -1.829 -8.317 -4.258 1.00 0.00 C ATOM 801 C ALA A 80 -1.479 -8.185 -5.766 1.00 0.00 C ATOM 802 O ALA A 80 -2.352 -7.882 -6.588 1.00 0.00 O ATOM 803 CB ALA A 80 -2.248 -6.954 -3.670 1.00 0.00 C ATOM 0 H ALA A 80 -0.182 -8.184 -2.946 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.670 -9.006 -4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.081 -6.550 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.554 -7.084 -2.632 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.406 -6.263 -3.717 1.00 0.00 H new ATOM 809 N GLY A 81 -0.195 -8.412 -6.109 1.00 0.00 N ATOM 810 CA GLY A 81 0.271 -8.393 -7.499 1.00 0.00 C ATOM 811 C GLY A 81 0.763 -7.022 -7.949 1.00 0.00 C ATOM 812 O GLY A 81 0.746 -6.715 -9.147 1.00 0.00 O ATOM 0 H GLY A 81 0.540 -8.612 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 81 1.077 -9.117 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -0.541 -8.713 -8.152 1.00 0.00 H new ATOM 816 N TYR A 82 1.202 -6.192 -6.985 1.00 0.00 N ATOM 817 CA TYR A 82 1.725 -4.832 -7.252 1.00 0.00 C ATOM 818 C TYR A 82 3.171 -4.713 -6.756 1.00 0.00 C ATOM 819 O TYR A 82 3.577 -5.440 -5.849 1.00 0.00 O ATOM 820 CB TYR A 82 0.825 -3.766 -6.578 1.00 0.00 C ATOM 821 CG TYR A 82 -0.590 -3.683 -7.184 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.635 -4.481 -6.705 1.00 0.00 C ATOM 823 CD2 TYR A 82 -0.875 -2.803 -8.237 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.899 -4.408 -7.251 1.00 0.00 C ATOM 825 CE2 TYR A 82 -2.139 -2.725 -8.782 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.147 -3.526 -8.286 1.00 0.00 C ATOM 827 OH TYR A 82 -4.411 -3.439 -8.827 1.00 0.00 O ATOM 0 H TYR A 82 1.206 -6.442 -5.996 1.00 0.00 H new ATOM 0 HA TYR A 82 1.715 -4.657 -8.328 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.743 -3.991 -5.515 1.00 0.00 H new ATOM 0 HB3 TYR A 82 1.305 -2.791 -6.662 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.448 -5.167 -5.892 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -0.089 -2.174 -8.629 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.691 -5.037 -6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -2.339 -2.040 -9.593 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.930 -2.767 -8.338 1.00 0.00 H new ATOM 837 N THR A 83 3.938 -3.785 -7.353 1.00 0.00 N ATOM 838 CA THR A 83 5.364 -3.596 -7.044 1.00 0.00 C ATOM 839 C THR A 83 5.537 -2.572 -5.889 1.00 0.00 C ATOM 840 O THR A 83 5.239 -1.383 -6.073 1.00 0.00 O ATOM 841 CB THR A 83 6.150 -3.132 -8.320 1.00 0.00 C ATOM 842 OG1 THR A 83 5.627 -1.891 -8.813 1.00 0.00 O ATOM 843 CG2 THR A 83 6.086 -4.181 -9.448 1.00 0.00 C ATOM 0 H THR A 83 3.585 -3.144 -8.064 1.00 0.00 H new ATOM 0 HA THR A 83 5.777 -4.552 -6.721 1.00 0.00 H new ATOM 0 HB THR A 83 7.190 -3.005 -8.020 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.247 -1.378 -8.070 1.00 0.00 H new ATOM 0 HG21 THR A 83 6.643 -3.820 -10.313 1.00 0.00 H new ATOM 0 HG22 THR A 83 6.523 -5.117 -9.100 1.00 0.00 H new ATOM 0 HG23 THR A 83 5.047 -4.349 -9.730 1.00 0.00 H new ATOM 851 N PRO A 84 5.991 -3.015 -4.667 1.00 0.00 N ATOM 852 CA PRO A 84 6.216 -2.111 -3.517 1.00 0.00 C ATOM 853 C PRO A 84 7.546 -1.343 -3.642 1.00 0.00 C ATOM 854 O PRO A 84 8.564 -1.720 -3.041 1.00 0.00 O ATOM 855 CB PRO A 84 6.203 -3.078 -2.309 1.00 0.00 C ATOM 856 CG PRO A 84 6.727 -4.378 -2.854 1.00 0.00 C ATOM 857 CD PRO A 84 6.313 -4.429 -4.317 1.00 0.00 C ATOM 0 HA PRO A 84 5.466 -1.324 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.830 -2.707 -1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.197 -3.195 -1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.811 -4.432 -2.755 1.00 0.00 H new ATOM 0 HG3 PRO A 84 6.315 -5.224 -2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 84 7.116 -4.819 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.451 -5.080 -4.462 1.00 0.00 H new ATOM 865 N GLU A 85 7.533 -0.284 -4.454 1.00 0.00 N ATOM 866 CA GLU A 85 8.730 0.512 -4.740 1.00 0.00 C ATOM 867 C GLU A 85 8.942 1.559 -3.625 1.00 0.00 C ATOM 868 O GLU A 85 9.658 1.259 -2.646 1.00 0.00 O ATOM 869 CB GLU A 85 8.609 1.156 -6.153 1.00 0.00 C ATOM 870 CG GLU A 85 8.384 0.141 -7.295 1.00 0.00 C ATOM 871 CD GLU A 85 9.462 -0.961 -7.332 1.00 0.00 C ATOM 872 OE1 GLU A 85 10.618 -0.655 -7.695 1.00 0.00 O ATOM 873 OE2 GLU A 85 9.173 -2.127 -6.977 1.00 0.00 O ATOM 874 OXT GLU A 85 8.368 2.656 -3.702 1.00 0.00 O ATOM 0 H GLU A 85 6.694 0.046 -4.931 1.00 0.00 H new ATOM 0 HA GLU A 85 9.613 -0.127 -4.752 1.00 0.00 H new ATOM 0 HB2 GLU A 85 7.783 1.867 -6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.516 1.723 -6.360 1.00 0.00 H new ATOM 0 HG2 GLU A 85 7.403 -0.320 -7.178 1.00 0.00 H new ATOM 0 HG3 GLU A 85 8.377 0.669 -8.249 1.00 0.00 H new TER 881 GLU A 85