USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 662 hydrogens (33 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 17 SER OG : rot 76:sc= 0.92 USER MOD Set 1.2: A 48 THR OG1 : rot -29:sc= 0.669 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -111:sc= 1.87 (180deg=0.897) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -64:sc= 1.06 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 51:sc= 0.251 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0584 USER MOD Single : A 27 SER OG : rot -111:sc= 1.28 USER MOD Single : A 40 TYR OH : rot 170:sc= 0.58 USER MOD Single : A 46 MET CE :methyl 150:sc= -0.539 (180deg=-1.65!) USER MOD Single : A 54 SER OG : rot -85:sc= 1.23 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.135 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -82:sc= -0.0278 USER MOD Single : A 79 ASN : amide:sc= -0.925 X(o=-0.93,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.228 -6.190 -2.319 1.00 3.07 N ATOM 2 CA MET A 1 -19.368 -7.355 -2.156 1.00 2.76 C ATOM 3 C MET A 1 -18.030 -6.903 -1.638 1.00 2.34 C ATOM 4 O MET A 1 -17.552 -5.845 -2.039 1.00 2.38 O ATOM 5 CB MET A 1 -19.194 -8.123 -3.473 1.00 2.93 C ATOM 6 CG MET A 1 -20.446 -8.841 -3.941 1.00 3.33 C ATOM 7 SD MET A 1 -20.979 -10.132 -2.790 1.00 4.18 S ATOM 8 CE MET A 1 -22.480 -10.678 -3.599 1.00 4.50 C ATOM 0 H1 MET A 1 -20.991 -6.220 -1.613 1.00 3.07 H new ATOM 0 H2 MET A 1 -19.668 -5.324 -2.187 1.00 3.07 H new ATOM 0 H3 MET A 1 -20.640 -6.193 -3.274 1.00 3.07 H new ATOM 0 HA MET A 1 -19.837 -8.036 -1.445 1.00 2.76 H new ATOM 0 HB2 MET A 1 -18.876 -7.426 -4.248 1.00 2.93 H new ATOM 0 HB3 MET A 1 -18.393 -8.853 -3.353 1.00 2.93 H new ATOM 0 HG2 MET A 1 -21.251 -8.116 -4.066 1.00 3.33 H new ATOM 0 HG3 MET A 1 -20.262 -9.285 -4.919 1.00 3.33 H new ATOM 0 HE1 MET A 1 -22.938 -11.477 -3.016 1.00 4.50 H new ATOM 0 HE2 MET A 1 -23.176 -9.842 -3.678 1.00 4.50 H new ATOM 0 HE3 MET A 1 -22.242 -11.047 -4.597 1.00 4.50 H new ATOM 20 N ALA A 2 -17.418 -7.679 -0.779 1.00 2.23 N ATOM 21 CA ALA A 2 -16.131 -7.323 -0.232 1.00 1.97 C ATOM 22 C ALA A 2 -15.093 -8.379 -0.583 1.00 1.62 C ATOM 23 O ALA A 2 -15.437 -9.534 -0.849 1.00 1.83 O ATOM 24 CB ALA A 2 -16.235 -7.129 1.274 1.00 2.32 C ATOM 0 H ALA A 2 -17.792 -8.566 -0.441 1.00 2.23 H new ATOM 0 HA ALA A 2 -15.808 -6.380 -0.673 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -15.257 -6.861 1.675 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -16.947 -6.332 1.490 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -16.575 -8.055 1.737 1.00 2.32 H new ATOM 30 N THR A 3 -13.853 -7.967 -0.617 1.00 1.33 N ATOM 31 CA THR A 3 -12.741 -8.820 -0.931 1.00 1.10 C ATOM 32 C THR A 3 -11.465 -8.223 -0.280 1.00 0.90 C ATOM 33 O THR A 3 -10.717 -7.435 -0.879 1.00 0.87 O ATOM 34 CB THR A 3 -12.612 -9.032 -2.506 1.00 1.27 C ATOM 35 OG1 THR A 3 -11.501 -9.876 -2.848 1.00 1.70 O ATOM 36 CG2 THR A 3 -12.528 -7.715 -3.291 1.00 1.78 C ATOM 0 H THR A 3 -13.583 -7.003 -0.422 1.00 1.33 H new ATOM 0 HA THR A 3 -12.893 -9.817 -0.519 1.00 1.10 H new ATOM 0 HB THR A 3 -13.536 -9.530 -2.801 1.00 1.27 H new ATOM 0 HG1 THR A 3 -11.458 -9.982 -3.821 1.00 1.70 H new ATOM 0 HG21 THR A 3 -12.442 -7.931 -4.356 1.00 1.78 H new ATOM 0 HG22 THR A 3 -13.428 -7.127 -3.112 1.00 1.78 H new ATOM 0 HG23 THR A 3 -11.655 -7.151 -2.963 1.00 1.78 H new ATOM 44 N LEU A 4 -11.317 -8.487 1.006 1.00 0.86 N ATOM 45 CA LEU A 4 -10.218 -7.930 1.785 1.00 0.72 C ATOM 46 C LEU A 4 -8.888 -8.593 1.483 1.00 0.67 C ATOM 47 O LEU A 4 -8.656 -9.735 1.876 1.00 0.83 O ATOM 48 CB LEU A 4 -10.491 -7.944 3.309 1.00 0.71 C ATOM 49 CG LEU A 4 -11.499 -6.909 3.870 1.00 0.87 C ATOM 50 CD1 LEU A 4 -12.921 -7.176 3.405 1.00 0.80 C ATOM 51 CD2 LEU A 4 -11.434 -6.872 5.387 1.00 1.75 C ATOM 0 H LEU A 4 -11.947 -9.087 1.538 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.151 -6.889 1.470 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -10.848 -8.939 3.577 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -9.540 -7.798 3.821 1.00 0.71 H new ATOM 0 HG LEU A 4 -11.210 -5.934 3.476 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -13.589 -6.424 3.825 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -12.962 -7.131 2.317 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -13.233 -8.165 3.739 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -12.148 -6.140 5.764 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -11.679 -7.856 5.786 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -10.428 -6.593 5.701 1.00 1.75 H new ATOM 63 N LEU A 5 -8.065 -7.884 0.713 1.00 0.55 N ATOM 64 CA LEU A 5 -6.686 -8.286 0.454 1.00 0.51 C ATOM 65 C LEU A 5 -5.926 -8.403 1.773 1.00 0.46 C ATOM 66 O LEU A 5 -6.214 -7.665 2.737 1.00 0.50 O ATOM 67 CB LEU A 5 -5.944 -7.280 -0.467 1.00 0.53 C ATOM 68 CG LEU A 5 -5.761 -5.823 0.051 1.00 0.62 C ATOM 69 CD1 LEU A 5 -4.483 -5.223 -0.523 1.00 0.66 C ATOM 70 CD2 LEU A 5 -6.942 -4.930 -0.360 1.00 0.95 C ATOM 0 H LEU A 5 -8.336 -7.015 0.252 1.00 0.55 H new ATOM 0 HA LEU A 5 -6.721 -9.249 -0.056 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -4.955 -7.687 -0.680 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.481 -7.234 -1.415 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.708 -5.867 1.139 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -4.363 -4.204 -0.156 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -3.628 -5.824 -0.213 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -4.543 -5.212 -1.611 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -6.783 -3.920 0.017 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -7.017 -4.904 -1.447 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -7.865 -5.332 0.058 1.00 0.95 H new ATOM 82 N THR A 6 -4.969 -9.286 1.817 1.00 0.47 N ATOM 83 CA THR A 6 -4.235 -9.522 3.026 1.00 0.49 C ATOM 84 C THR A 6 -2.943 -8.700 3.064 1.00 0.40 C ATOM 85 O THR A 6 -2.648 -7.917 2.133 1.00 0.38 O ATOM 86 CB THR A 6 -3.892 -11.016 3.183 1.00 0.70 C ATOM 87 OG1 THR A 6 -3.094 -11.449 2.067 1.00 0.82 O ATOM 88 CG2 THR A 6 -5.159 -11.858 3.272 1.00 0.93 C ATOM 0 H THR A 6 -4.678 -9.857 1.024 1.00 0.47 H new ATOM 0 HA THR A 6 -4.874 -9.212 3.853 1.00 0.49 H new ATOM 0 HB THR A 6 -3.329 -11.147 4.107 1.00 0.70 H new ATOM 0 HG1 THR A 6 -3.619 -11.380 1.243 1.00 0.82 H new ATOM 0 HG21 THR A 6 -4.891 -12.909 3.382 1.00 0.93 H new ATOM 0 HG22 THR A 6 -5.747 -11.541 4.134 1.00 0.93 H new ATOM 0 HG23 THR A 6 -5.747 -11.727 2.364 1.00 0.93 H new ATOM 96 N THR A 7 -2.147 -8.924 4.096 1.00 0.44 N ATOM 97 CA THR A 7 -0.886 -8.263 4.241 1.00 0.42 C ATOM 98 C THR A 7 0.122 -8.869 3.250 1.00 0.37 C ATOM 99 O THR A 7 1.079 -8.212 2.814 1.00 0.39 O ATOM 100 CB THR A 7 -0.380 -8.424 5.689 1.00 0.50 C ATOM 101 OG1 THR A 7 -1.485 -8.172 6.589 1.00 0.58 O ATOM 102 CG2 THR A 7 0.723 -7.415 5.965 1.00 0.54 C ATOM 0 H THR A 7 -2.368 -9.573 4.852 1.00 0.44 H new ATOM 0 HA THR A 7 -0.999 -7.200 4.027 1.00 0.42 H new ATOM 0 HB THR A 7 0.011 -9.431 5.834 1.00 0.50 H new ATOM 0 HG1 THR A 7 -1.182 -8.272 7.515 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.076 -7.533 6.989 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.550 -7.582 5.274 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.335 -6.405 5.830 1.00 0.54 H new ATOM 110 N ASP A 8 -0.151 -10.102 2.843 1.00 0.41 N ATOM 111 CA ASP A 8 0.681 -10.809 1.890 1.00 0.46 C ATOM 112 C ASP A 8 0.508 -10.199 0.525 1.00 0.42 C ATOM 113 O ASP A 8 1.461 -10.072 -0.229 1.00 0.47 O ATOM 114 CB ASP A 8 0.354 -12.317 1.864 1.00 0.62 C ATOM 115 CG ASP A 8 0.758 -13.037 3.138 1.00 1.41 C ATOM 116 OD1 ASP A 8 0.060 -12.903 4.161 1.00 2.01 O ATOM 117 OD2 ASP A 8 1.806 -13.714 3.140 1.00 1.98 O ATOM 0 H ASP A 8 -0.957 -10.637 3.167 1.00 0.41 H new ATOM 0 HA ASP A 8 1.722 -10.712 2.198 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -0.716 -12.448 1.704 1.00 0.62 H new ATOM 0 HB3 ASP A 8 0.862 -12.778 1.017 1.00 0.62 H new ATOM 122 N ASP A 9 -0.714 -9.774 0.232 1.00 0.41 N ATOM 123 CA ASP A 9 -1.024 -9.105 -1.027 1.00 0.46 C ATOM 124 C ASP A 9 -0.345 -7.763 -1.068 1.00 0.40 C ATOM 125 O ASP A 9 0.303 -7.406 -2.063 1.00 0.46 O ATOM 126 CB ASP A 9 -2.528 -8.914 -1.224 1.00 0.54 C ATOM 127 CG ASP A 9 -3.275 -10.199 -1.333 1.00 0.98 C ATOM 128 OD1 ASP A 9 -3.240 -10.804 -2.425 1.00 1.21 O ATOM 129 OD2 ASP A 9 -3.932 -10.599 -0.340 1.00 1.83 O ATOM 0 H ASP A 9 -1.514 -9.882 0.855 1.00 0.41 H new ATOM 0 HA ASP A 9 -0.659 -9.742 -1.833 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -2.927 -8.339 -0.388 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -2.698 -8.325 -2.125 1.00 0.54 H new ATOM 134 N LEU A 10 -0.463 -7.048 0.046 1.00 0.36 N ATOM 135 CA LEU A 10 0.119 -5.719 0.221 1.00 0.35 C ATOM 136 C LEU A 10 1.636 -5.780 0.011 1.00 0.33 C ATOM 137 O LEU A 10 2.212 -4.964 -0.691 1.00 0.36 O ATOM 138 CB LEU A 10 -0.198 -5.206 1.637 1.00 0.37 C ATOM 139 CG LEU A 10 0.242 -3.782 1.965 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.525 -2.774 1.122 1.00 0.51 C ATOM 141 CD2 LEU A 10 0.075 -3.500 3.444 1.00 0.48 C ATOM 0 H LEU A 10 -0.973 -7.379 0.865 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.308 -5.037 -0.514 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.275 -5.273 1.790 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.268 -5.880 2.355 1.00 0.37 H new ATOM 0 HG LEU A 10 1.300 -3.683 1.722 1.00 0.41 H new ATOM 0 HD11 LEU A 10 -0.196 -1.765 1.372 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.337 -2.966 0.065 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.592 -2.868 1.324 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.394 -2.480 3.658 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -0.973 -3.618 3.721 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.683 -4.199 4.019 1.00 0.48 H new ATOM 153 N ARG A 11 2.253 -6.793 0.607 1.00 0.33 N ATOM 154 CA ARG A 11 3.691 -7.014 0.516 1.00 0.37 C ATOM 155 C ARG A 11 4.116 -7.272 -0.925 1.00 0.39 C ATOM 156 O ARG A 11 5.124 -6.748 -1.383 1.00 0.45 O ATOM 157 CB ARG A 11 4.086 -8.206 1.393 1.00 0.45 C ATOM 158 CG ARG A 11 5.581 -8.499 1.450 1.00 0.72 C ATOM 159 CD ARG A 11 5.868 -9.692 2.354 1.00 0.63 C ATOM 160 NE ARG A 11 5.279 -10.942 1.842 1.00 1.12 N ATOM 161 CZ ARG A 11 4.362 -11.692 2.488 1.00 1.36 C ATOM 162 NH1 ARG A 11 3.913 -11.325 3.697 1.00 1.47 N ATOM 163 NH2 ARG A 11 3.932 -12.815 1.933 1.00 2.27 N ATOM 0 H ARG A 11 1.766 -7.489 1.171 1.00 0.33 H new ATOM 0 HA ARG A 11 4.199 -6.115 0.866 1.00 0.37 H new ATOM 0 HB2 ARG A 11 3.728 -8.026 2.407 1.00 0.45 H new ATOM 0 HB3 ARG A 11 3.571 -9.094 1.026 1.00 0.45 H new ATOM 0 HG2 ARG A 11 5.955 -8.700 0.446 1.00 0.72 H new ATOM 0 HG3 ARG A 11 6.114 -7.622 1.818 1.00 0.72 H new ATOM 0 HD2 ARG A 11 6.946 -9.817 2.455 1.00 0.63 H new ATOM 0 HD3 ARG A 11 5.476 -9.491 3.351 1.00 0.63 H new ATOM 0 HE ARG A 11 5.589 -11.266 0.926 1.00 1.12 H new ATOM 0 HH11 ARG A 11 4.265 -10.473 4.135 1.00 1.47 H new ATOM 0 HH12 ARG A 11 3.220 -11.897 4.179 1.00 1.47 H new ATOM 0 HH21 ARG A 11 4.294 -13.106 1.025 1.00 2.27 H new ATOM 0 HH22 ARG A 11 3.239 -13.389 2.414 1.00 2.27 H new ATOM 177 N ARG A 12 3.328 -8.060 -1.634 1.00 0.40 N ATOM 178 CA ARG A 12 3.647 -8.421 -3.000 1.00 0.48 C ATOM 179 C ARG A 12 3.587 -7.224 -3.928 1.00 0.47 C ATOM 180 O ARG A 12 4.530 -6.971 -4.674 1.00 0.50 O ATOM 181 CB ARG A 12 2.756 -9.558 -3.513 1.00 0.56 C ATOM 182 CG ARG A 12 2.979 -10.879 -2.790 1.00 0.94 C ATOM 183 CD ARG A 12 2.132 -12.020 -3.361 1.00 1.18 C ATOM 184 NE ARG A 12 0.655 -11.870 -3.186 1.00 1.76 N ATOM 185 CZ ARG A 12 -0.248 -12.695 -3.780 1.00 2.29 C ATOM 186 NH1 ARG A 12 0.176 -13.566 -4.712 1.00 2.31 N ATOM 187 NH2 ARG A 12 -1.559 -12.602 -3.517 1.00 3.30 N ATOM 0 H ARG A 12 2.459 -8.463 -1.283 1.00 0.40 H new ATOM 0 HA ARG A 12 4.675 -8.784 -2.995 1.00 0.48 H new ATOM 0 HB2 ARG A 12 1.711 -9.266 -3.406 1.00 0.56 H new ATOM 0 HB3 ARG A 12 2.940 -9.700 -4.578 1.00 0.56 H new ATOM 0 HG2 ARG A 12 4.033 -11.149 -2.853 1.00 0.94 H new ATOM 0 HG3 ARG A 12 2.745 -10.753 -1.733 1.00 0.94 H new ATOM 0 HD2 ARG A 12 2.347 -12.112 -4.426 1.00 1.18 H new ATOM 0 HD3 ARG A 12 2.444 -12.952 -2.890 1.00 1.18 H new ATOM 0 HE ARG A 12 0.309 -11.115 -2.594 1.00 1.76 H new ATOM 0 HH11 ARG A 12 1.163 -13.602 -4.965 1.00 2.31 H new ATOM 0 HH12 ARG A 12 -0.490 -14.191 -5.166 1.00 2.31 H new ATOM 0 HH21 ARG A 12 -1.899 -11.901 -2.859 1.00 3.30 H new ATOM 0 HH22 ARG A 12 -2.217 -13.232 -3.975 1.00 3.30 H new ATOM 201 N ALA A 13 2.503 -6.469 -3.842 1.00 0.47 N ATOM 202 CA ALA A 13 2.294 -5.303 -4.706 1.00 0.53 C ATOM 203 C ALA A 13 3.357 -4.226 -4.464 1.00 0.46 C ATOM 204 O ALA A 13 3.791 -3.550 -5.404 1.00 0.48 O ATOM 205 CB ALA A 13 0.904 -4.736 -4.484 1.00 0.63 C ATOM 0 H ALA A 13 1.746 -6.639 -3.180 1.00 0.47 H new ATOM 0 HA ALA A 13 2.386 -5.629 -5.742 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.757 -3.870 -5.130 1.00 0.63 H new ATOM 0 HB2 ALA A 13 0.159 -5.496 -4.721 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.796 -4.434 -3.442 1.00 0.63 H new ATOM 211 N LEU A 14 3.787 -4.100 -3.205 1.00 0.42 N ATOM 212 CA LEU A 14 4.800 -3.119 -2.811 1.00 0.39 C ATOM 213 C LEU A 14 6.114 -3.386 -3.577 1.00 0.40 C ATOM 214 O LEU A 14 6.737 -2.469 -4.146 1.00 0.46 O ATOM 215 CB LEU A 14 5.047 -3.225 -1.295 1.00 0.45 C ATOM 216 CG LEU A 14 5.881 -2.114 -0.644 1.00 0.54 C ATOM 217 CD1 LEU A 14 5.106 -0.795 -0.621 1.00 0.44 C ATOM 218 CD2 LEU A 14 6.308 -2.529 0.751 1.00 1.00 C ATOM 0 H LEU A 14 3.444 -4.673 -2.434 1.00 0.42 H new ATOM 0 HA LEU A 14 4.449 -2.116 -3.053 1.00 0.39 H new ATOM 0 HB2 LEU A 14 4.079 -3.258 -0.796 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.539 -4.177 -1.098 1.00 0.45 H new ATOM 0 HG LEU A 14 6.779 -1.955 -1.241 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.717 -0.022 -0.155 1.00 0.44 H new ATOM 0 HD12 LEU A 14 4.862 -0.499 -1.641 1.00 0.44 H new ATOM 0 HD13 LEU A 14 4.186 -0.923 -0.050 1.00 0.44 H new ATOM 0 HD21 LEU A 14 6.899 -1.732 1.203 1.00 1.00 H new ATOM 0 HD22 LEU A 14 5.425 -2.716 1.361 1.00 1.00 H new ATOM 0 HD23 LEU A 14 6.908 -3.437 0.693 1.00 1.00 H new ATOM 230 N VAL A 15 6.493 -4.655 -3.638 1.00 0.44 N ATOM 231 CA VAL A 15 7.718 -5.074 -4.309 1.00 0.53 C ATOM 232 C VAL A 15 7.595 -4.853 -5.828 1.00 0.55 C ATOM 233 O VAL A 15 8.563 -4.428 -6.480 1.00 0.64 O ATOM 234 CB VAL A 15 8.051 -6.573 -4.020 1.00 0.61 C ATOM 235 CG1 VAL A 15 9.342 -7.010 -4.697 1.00 0.74 C ATOM 236 CG2 VAL A 15 8.133 -6.831 -2.522 1.00 0.64 C ATOM 0 H VAL A 15 5.962 -5.422 -3.225 1.00 0.44 H new ATOM 0 HA VAL A 15 8.532 -4.465 -3.916 1.00 0.53 H new ATOM 0 HB VAL A 15 7.238 -7.166 -4.438 1.00 0.61 H new ATOM 0 HG11 VAL A 15 9.535 -8.058 -4.470 1.00 0.74 H new ATOM 0 HG12 VAL A 15 9.248 -6.884 -5.776 1.00 0.74 H new ATOM 0 HG13 VAL A 15 10.169 -6.401 -4.331 1.00 0.74 H new ATOM 0 HG21 VAL A 15 8.366 -7.881 -2.346 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.915 -6.208 -2.088 1.00 0.64 H new ATOM 0 HG23 VAL A 15 7.177 -6.589 -2.058 1.00 0.64 H new ATOM 246 N GLU A 16 6.399 -5.113 -6.380 1.00 0.59 N ATOM 247 CA GLU A 16 6.158 -4.966 -7.819 1.00 0.69 C ATOM 248 C GLU A 16 6.403 -3.517 -8.266 1.00 0.65 C ATOM 249 O GLU A 16 6.914 -3.282 -9.363 1.00 0.77 O ATOM 250 CB GLU A 16 4.727 -5.382 -8.216 1.00 0.89 C ATOM 251 CG GLU A 16 4.339 -6.830 -7.908 1.00 1.11 C ATOM 252 CD GLU A 16 2.974 -7.168 -8.474 1.00 1.54 C ATOM 253 OE1 GLU A 16 1.970 -6.570 -8.049 1.00 2.18 O ATOM 254 OE2 GLU A 16 2.897 -7.978 -9.434 1.00 1.95 O ATOM 0 H GLU A 16 5.586 -5.426 -5.849 1.00 0.59 H new ATOM 0 HA GLU A 16 6.859 -5.632 -8.322 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.024 -4.722 -7.707 1.00 0.89 H new ATOM 0 HB3 GLU A 16 4.605 -5.214 -9.286 1.00 0.89 H new ATOM 0 HG2 GLU A 16 5.086 -7.505 -8.326 1.00 1.11 H new ATOM 0 HG3 GLU A 16 4.336 -6.986 -6.829 1.00 1.11 H new ATOM 261 N SER A 17 6.044 -2.555 -7.404 1.00 0.59 N ATOM 262 CA SER A 17 6.246 -1.134 -7.693 1.00 0.64 C ATOM 263 C SER A 17 7.743 -0.770 -7.756 1.00 0.74 C ATOM 264 O SER A 17 8.160 0.044 -8.572 1.00 1.04 O ATOM 265 CB SER A 17 5.565 -0.297 -6.619 1.00 0.68 C ATOM 266 OG SER A 17 4.214 -0.688 -6.476 1.00 1.27 O ATOM 0 H SER A 17 5.611 -2.739 -6.499 1.00 0.59 H new ATOM 0 HA SER A 17 5.809 -0.925 -8.669 1.00 0.64 H new ATOM 0 HB2 SER A 17 6.088 -0.416 -5.670 1.00 0.68 H new ATOM 0 HB3 SER A 17 5.619 0.759 -6.883 1.00 0.68 H new ATOM 0 HG SER A 17 4.169 -1.537 -5.988 1.00 1.27 H new ATOM 272 N ALA A 18 8.539 -1.381 -6.893 1.00 0.70 N ATOM 273 CA ALA A 18 9.961 -1.102 -6.846 1.00 0.87 C ATOM 274 C ALA A 18 10.668 -1.776 -8.016 1.00 1.05 C ATOM 275 O ALA A 18 11.367 -1.124 -8.795 1.00 1.57 O ATOM 276 CB ALA A 18 10.552 -1.563 -5.514 1.00 0.95 C ATOM 0 H ALA A 18 8.222 -2.074 -6.215 1.00 0.70 H new ATOM 0 HA ALA A 18 10.111 -0.025 -6.928 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.620 -1.346 -5.495 1.00 0.95 H new ATOM 0 HB2 ALA A 18 10.060 -1.036 -4.696 1.00 0.95 H new ATOM 0 HB3 ALA A 18 10.398 -2.636 -5.399 1.00 0.95 H new ATOM 282 N GLY A 19 10.482 -3.088 -8.124 1.00 0.98 N ATOM 283 CA GLY A 19 11.071 -3.863 -9.208 1.00 1.32 C ATOM 284 C GLY A 19 12.593 -3.947 -9.158 1.00 1.47 C ATOM 285 O GLY A 19 13.227 -4.388 -10.126 1.00 1.85 O ATOM 0 H GLY A 19 9.925 -3.638 -7.470 1.00 0.98 H new ATOM 0 HA2 GLY A 19 10.661 -4.873 -9.183 1.00 1.32 H new ATOM 0 HA3 GLY A 19 10.773 -3.422 -10.159 1.00 1.32 H new ATOM 289 N GLU A 20 13.190 -3.549 -8.049 1.00 1.96 N ATOM 290 CA GLU A 20 14.624 -3.576 -7.954 1.00 2.68 C ATOM 291 C GLU A 20 15.141 -4.901 -7.487 1.00 2.91 C ATOM 292 O GLU A 20 14.523 -5.575 -6.652 1.00 3.66 O ATOM 293 CB GLU A 20 15.209 -2.416 -7.168 1.00 3.52 C ATOM 294 CG GLU A 20 14.991 -1.097 -7.858 1.00 4.20 C ATOM 295 CD GLU A 20 15.844 0.006 -7.298 1.00 4.87 C ATOM 296 OE1 GLU A 20 17.038 0.035 -7.581 1.00 5.31 O ATOM 297 OE2 GLU A 20 15.317 0.828 -6.509 1.00 5.27 O ATOM 0 H GLU A 20 12.706 -3.209 -7.218 1.00 1.96 H new ATOM 0 HA GLU A 20 14.981 -3.439 -8.975 1.00 2.68 H new ATOM 0 HB2 GLU A 20 14.756 -2.385 -6.177 1.00 3.52 H new ATOM 0 HB3 GLU A 20 16.277 -2.578 -7.025 1.00 3.52 H new ATOM 0 HG2 GLU A 20 15.204 -1.210 -8.921 1.00 4.20 H new ATOM 0 HG3 GLU A 20 13.941 -0.817 -7.771 1.00 4.20 H new ATOM 304 N THR A 21 16.275 -5.253 -8.022 1.00 2.73 N ATOM 305 CA THR A 21 16.925 -6.511 -7.813 1.00 3.25 C ATOM 306 C THR A 21 17.461 -6.677 -6.395 1.00 3.14 C ATOM 307 O THR A 21 18.565 -6.195 -6.079 1.00 3.43 O ATOM 308 CB THR A 21 18.077 -6.607 -8.813 1.00 3.93 C ATOM 309 OG1 THR A 21 18.782 -5.344 -8.823 1.00 4.30 O ATOM 310 CG2 THR A 21 17.558 -6.926 -10.208 1.00 4.40 C ATOM 0 H THR A 21 16.796 -4.638 -8.647 1.00 2.73 H new ATOM 0 HA THR A 21 16.193 -7.306 -7.959 1.00 3.25 H new ATOM 0 HB THR A 21 18.749 -7.411 -8.515 1.00 3.93 H new ATOM 0 HG1 THR A 21 19.009 -5.089 -7.904 1.00 4.30 H new ATOM 0 HG21 THR A 21 18.396 -6.989 -10.902 1.00 4.40 H new ATOM 0 HG22 THR A 21 17.029 -7.879 -10.190 1.00 4.40 H new ATOM 0 HG23 THR A 21 16.877 -6.139 -10.532 1.00 4.40 H new ATOM 318 N ASP A 22 16.611 -7.230 -5.522 1.00 3.24 N ATOM 319 CA ASP A 22 16.995 -7.634 -4.151 1.00 3.46 C ATOM 320 C ASP A 22 17.410 -6.397 -3.332 1.00 3.15 C ATOM 321 O ASP A 22 18.177 -6.489 -2.372 1.00 3.71 O ATOM 322 CB ASP A 22 18.152 -8.694 -4.205 1.00 4.08 C ATOM 323 CG ASP A 22 17.877 -9.864 -5.182 1.00 4.82 C ATOM 324 OD1 ASP A 22 17.026 -10.764 -4.852 1.00 5.44 O ATOM 325 OD2 ASP A 22 18.509 -9.930 -6.255 1.00 5.14 O ATOM 0 H ASP A 22 15.632 -7.414 -5.741 1.00 3.24 H new ATOM 0 HA ASP A 22 16.138 -8.094 -3.659 1.00 3.46 H new ATOM 0 HB2 ASP A 22 19.076 -8.196 -4.499 1.00 4.08 H new ATOM 0 HB3 ASP A 22 18.311 -9.097 -3.205 1.00 4.08 H new ATOM 330 N GLY A 23 16.827 -5.245 -3.707 1.00 2.69 N ATOM 331 CA GLY A 23 17.143 -3.964 -3.086 1.00 2.70 C ATOM 332 C GLY A 23 16.820 -3.925 -1.608 1.00 2.24 C ATOM 333 O GLY A 23 17.531 -3.303 -0.832 1.00 2.70 O ATOM 0 H GLY A 23 16.127 -5.184 -4.447 1.00 2.69 H new ATOM 0 HA2 GLY A 23 18.203 -3.751 -3.226 1.00 2.70 H new ATOM 0 HA3 GLY A 23 16.589 -3.174 -3.594 1.00 2.70 H new ATOM 337 N THR A 24 15.767 -4.592 -1.234 1.00 1.89 N ATOM 338 CA THR A 24 15.340 -4.659 0.123 1.00 1.88 C ATOM 339 C THR A 24 14.424 -5.866 0.258 1.00 1.65 C ATOM 340 O THR A 24 14.203 -6.580 -0.738 1.00 2.03 O ATOM 341 CB THR A 24 14.630 -3.329 0.598 1.00 2.50 C ATOM 342 OG1 THR A 24 14.344 -3.384 2.010 1.00 3.09 O ATOM 343 CG2 THR A 24 13.328 -3.081 -0.172 1.00 2.87 C ATOM 0 H THR A 24 15.174 -5.113 -1.880 1.00 1.89 H new ATOM 0 HA THR A 24 16.208 -4.769 0.774 1.00 1.88 H new ATOM 0 HB THR A 24 15.316 -2.506 0.396 1.00 2.50 H new ATOM 0 HG1 THR A 24 13.906 -2.552 2.288 1.00 3.09 H new ATOM 0 HG21 THR A 24 12.867 -2.158 0.181 1.00 2.87 H new ATOM 0 HG22 THR A 24 13.546 -2.994 -1.236 1.00 2.87 H new ATOM 0 HG23 THR A 24 12.644 -3.914 -0.008 1.00 2.87 H new ATOM 351 N ASP A 25 13.876 -6.086 1.420 1.00 1.52 N ATOM 352 CA ASP A 25 13.001 -7.208 1.657 1.00 1.56 C ATOM 353 C ASP A 25 12.060 -6.867 2.768 1.00 1.29 C ATOM 354 O ASP A 25 12.397 -6.095 3.683 1.00 1.63 O ATOM 355 CB ASP A 25 13.774 -8.519 1.990 1.00 2.14 C ATOM 356 CG ASP A 25 14.428 -8.544 3.364 1.00 2.62 C ATOM 357 OD1 ASP A 25 13.767 -8.942 4.361 1.00 3.06 O ATOM 358 OD2 ASP A 25 15.600 -8.147 3.476 1.00 3.01 O ATOM 0 H ASP A 25 14.022 -5.491 2.236 1.00 1.52 H new ATOM 0 HA ASP A 25 12.451 -7.399 0.736 1.00 1.56 H new ATOM 0 HB2 ASP A 25 13.084 -9.359 1.917 1.00 2.14 H new ATOM 0 HB3 ASP A 25 14.544 -8.672 1.234 1.00 2.14 H new ATOM 363 N LEU A 26 10.875 -7.390 2.675 1.00 1.14 N ATOM 364 CA LEU A 26 9.846 -7.160 3.664 1.00 0.93 C ATOM 365 C LEU A 26 9.457 -8.501 4.278 1.00 0.97 C ATOM 366 O LEU A 26 8.291 -8.885 4.266 1.00 1.44 O ATOM 367 CB LEU A 26 8.586 -6.488 3.031 1.00 1.11 C ATOM 368 CG LEU A 26 8.727 -5.136 2.323 1.00 0.87 C ATOM 369 CD1 LEU A 26 9.499 -4.161 3.163 1.00 1.38 C ATOM 370 CD2 LEU A 26 9.310 -5.278 0.932 1.00 1.53 C ATOM 0 H LEU A 26 10.585 -7.995 1.907 1.00 1.14 H new ATOM 0 HA LEU A 26 10.234 -6.485 4.427 1.00 0.93 H new ATOM 0 HB2 LEU A 26 8.168 -7.192 2.311 1.00 1.11 H new ATOM 0 HB3 LEU A 26 7.848 -6.366 3.824 1.00 1.11 H new ATOM 0 HG LEU A 26 7.723 -4.731 2.194 1.00 0.87 H new ATOM 0 HD11 LEU A 26 9.582 -3.211 2.634 1.00 1.38 H new ATOM 0 HD12 LEU A 26 8.980 -4.005 4.109 1.00 1.38 H new ATOM 0 HD13 LEU A 26 10.496 -4.557 3.357 1.00 1.38 H new ATOM 0 HD21 LEU A 26 9.391 -4.294 0.469 1.00 1.53 H new ATOM 0 HD22 LEU A 26 10.299 -5.731 0.997 1.00 1.53 H new ATOM 0 HD23 LEU A 26 8.660 -5.911 0.328 1.00 1.53 H new ATOM 382 N SER A 27 10.439 -9.217 4.759 1.00 1.01 N ATOM 383 CA SER A 27 10.218 -10.532 5.340 1.00 1.18 C ATOM 384 C SER A 27 9.489 -10.446 6.693 1.00 1.27 C ATOM 385 O SER A 27 8.600 -11.254 6.990 1.00 1.98 O ATOM 386 CB SER A 27 11.564 -11.259 5.462 1.00 1.52 C ATOM 387 OG SER A 27 12.531 -10.424 6.100 1.00 2.26 O ATOM 0 H SER A 27 11.413 -8.915 4.763 1.00 1.01 H new ATOM 0 HA SER A 27 9.564 -11.104 4.682 1.00 1.18 H new ATOM 0 HB2 SER A 27 11.436 -12.178 6.033 1.00 1.52 H new ATOM 0 HB3 SER A 27 11.920 -11.546 4.472 1.00 1.52 H new ATOM 0 HG SER A 27 13.216 -10.162 5.450 1.00 2.26 H new ATOM 393 N GLY A 28 9.865 -9.464 7.488 1.00 1.18 N ATOM 394 CA GLY A 28 9.271 -9.279 8.783 1.00 1.46 C ATOM 395 C GLY A 28 8.107 -8.314 8.751 1.00 1.19 C ATOM 396 O GLY A 28 7.406 -8.190 7.742 1.00 1.73 O ATOM 0 H GLY A 28 10.585 -8.781 7.251 1.00 1.18 H new ATOM 0 HA2 GLY A 28 8.931 -10.242 9.165 1.00 1.46 H new ATOM 0 HA3 GLY A 28 10.026 -8.910 9.477 1.00 1.46 H new ATOM 400 N ASP A 29 7.899 -7.637 9.840 1.00 0.90 N ATOM 401 CA ASP A 29 6.815 -6.703 9.974 1.00 0.83 C ATOM 402 C ASP A 29 7.167 -5.332 9.407 1.00 0.79 C ATOM 403 O ASP A 29 7.831 -4.518 10.025 1.00 1.33 O ATOM 404 CB ASP A 29 6.327 -6.619 11.441 1.00 1.20 C ATOM 405 CG ASP A 29 7.424 -6.243 12.430 1.00 1.95 C ATOM 406 OD1 ASP A 29 8.405 -7.032 12.583 1.00 2.44 O ATOM 407 OD2 ASP A 29 7.328 -5.181 13.062 1.00 2.68 O ATOM 0 H ASP A 29 8.483 -7.717 10.672 1.00 0.90 H new ATOM 0 HA ASP A 29 5.985 -7.079 9.376 1.00 0.83 H new ATOM 0 HB2 ASP A 29 5.524 -5.885 11.506 1.00 1.20 H new ATOM 0 HB3 ASP A 29 5.904 -7.581 11.730 1.00 1.20 H new ATOM 412 N PHE A 30 6.733 -5.096 8.193 1.00 0.42 N ATOM 413 CA PHE A 30 6.948 -3.827 7.544 1.00 0.36 C ATOM 414 C PHE A 30 5.771 -2.908 7.797 1.00 0.32 C ATOM 415 O PHE A 30 5.690 -1.833 7.245 1.00 0.35 O ATOM 416 CB PHE A 30 7.170 -4.010 6.028 1.00 0.37 C ATOM 417 CG PHE A 30 5.943 -4.495 5.249 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.552 -5.821 5.319 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.193 -3.625 4.463 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.454 -6.276 4.627 1.00 0.46 C ATOM 421 CE2 PHE A 30 4.095 -4.077 3.769 1.00 0.42 C ATOM 422 CZ PHE A 30 3.718 -5.343 3.826 1.00 0.46 C ATOM 0 H PHE A 30 6.223 -5.776 7.629 1.00 0.42 H new ATOM 0 HA PHE A 30 7.847 -3.376 7.964 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.497 -3.060 5.606 1.00 0.37 H new ATOM 0 HB3 PHE A 30 7.982 -4.722 5.878 1.00 0.37 H new ATOM 0 HD1 PHE A 30 6.119 -6.510 5.927 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.476 -2.585 4.397 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.154 -7.312 4.686 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.529 -3.383 3.165 1.00 0.42 H new ATOM 0 HZ PHE A 30 2.855 -5.674 3.268 1.00 0.46 H new ATOM 432 N LEU A 31 4.889 -3.318 8.681 1.00 0.35 N ATOM 433 CA LEU A 31 3.666 -2.566 8.936 1.00 0.36 C ATOM 434 C LEU A 31 3.913 -1.313 9.747 1.00 0.39 C ATOM 435 O LEU A 31 3.227 -0.324 9.556 1.00 0.46 O ATOM 436 CB LEU A 31 2.574 -3.445 9.563 1.00 0.40 C ATOM 437 CG LEU A 31 2.077 -4.590 8.676 1.00 0.39 C ATOM 438 CD1 LEU A 31 1.030 -5.415 9.395 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.520 -4.056 7.358 1.00 0.38 C ATOM 0 H LEU A 31 4.989 -4.166 9.238 1.00 0.35 H new ATOM 0 HA LEU A 31 3.298 -2.238 7.964 1.00 0.36 H new ATOM 0 HB2 LEU A 31 2.957 -3.866 10.493 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.725 -2.813 9.824 1.00 0.40 H new ATOM 0 HG LEU A 31 2.928 -5.233 8.454 1.00 0.39 H new ATOM 0 HD11 LEU A 31 0.693 -6.222 8.744 1.00 0.45 H new ATOM 0 HD12 LEU A 31 1.460 -5.837 10.303 1.00 0.45 H new ATOM 0 HD13 LEU A 31 0.183 -4.781 9.655 1.00 0.45 H new ATOM 0 HD21 LEU A 31 1.173 -4.888 6.746 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.687 -3.383 7.561 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.302 -3.515 6.825 1.00 0.38 H new ATOM 451 N ASP A 32 4.879 -1.351 10.647 1.00 0.43 N ATOM 452 CA ASP A 32 5.240 -0.152 11.412 1.00 0.52 C ATOM 453 C ASP A 32 6.526 0.415 10.828 1.00 0.50 C ATOM 454 O ASP A 32 7.064 1.432 11.273 1.00 0.66 O ATOM 455 CB ASP A 32 5.391 -0.459 12.911 1.00 0.69 C ATOM 456 CG ASP A 32 5.601 0.794 13.777 1.00 1.46 C ATOM 457 OD1 ASP A 32 4.658 1.628 13.890 1.00 1.95 O ATOM 458 OD2 ASP A 32 6.692 0.948 14.386 1.00 2.20 O ATOM 0 H ASP A 32 5.426 -2.182 10.870 1.00 0.43 H new ATOM 0 HA ASP A 32 4.442 0.586 11.332 1.00 0.52 H new ATOM 0 HB2 ASP A 32 4.501 -0.985 13.257 1.00 0.69 H new ATOM 0 HB3 ASP A 32 6.235 -1.134 13.052 1.00 0.69 H new ATOM 463 N LEU A 33 7.011 -0.265 9.797 1.00 0.42 N ATOM 464 CA LEU A 33 8.160 0.184 9.069 1.00 0.50 C ATOM 465 C LEU A 33 7.806 1.403 8.274 1.00 0.45 C ATOM 466 O LEU A 33 6.964 1.378 7.377 1.00 0.57 O ATOM 467 CB LEU A 33 8.766 -0.915 8.185 1.00 0.66 C ATOM 468 CG LEU A 33 9.701 -1.919 8.867 1.00 0.80 C ATOM 469 CD1 LEU A 33 10.246 -2.867 7.832 1.00 1.52 C ATOM 470 CD2 LEU A 33 10.866 -1.217 9.534 1.00 1.18 C ATOM 0 H LEU A 33 6.611 -1.138 9.454 1.00 0.42 H new ATOM 0 HA LEU A 33 8.935 0.444 9.790 1.00 0.50 H new ATOM 0 HB2 LEU A 33 7.948 -1.471 7.727 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.317 -0.434 7.376 1.00 0.66 H new ATOM 0 HG LEU A 33 9.130 -2.455 9.626 1.00 0.80 H new ATOM 0 HD11 LEU A 33 10.912 -3.584 8.311 1.00 1.52 H new ATOM 0 HD12 LEU A 33 9.422 -3.399 7.356 1.00 1.52 H new ATOM 0 HD13 LEU A 33 10.799 -2.305 7.079 1.00 1.52 H new ATOM 0 HD21 LEU A 33 11.512 -1.955 10.009 1.00 1.18 H new ATOM 0 HD22 LEU A 33 11.435 -0.665 8.786 1.00 1.18 H new ATOM 0 HD23 LEU A 33 10.491 -0.525 10.288 1.00 1.18 H new ATOM 482 N ARG A 34 8.446 2.452 8.629 1.00 0.43 N ATOM 483 CA ARG A 34 8.200 3.760 8.063 1.00 0.42 C ATOM 484 C ARG A 34 8.642 3.795 6.610 1.00 0.36 C ATOM 485 O ARG A 34 9.687 3.231 6.271 1.00 0.45 O ATOM 486 CB ARG A 34 8.929 4.813 8.907 1.00 0.58 C ATOM 487 CG ARG A 34 8.412 4.878 10.347 1.00 0.77 C ATOM 488 CD ARG A 34 9.229 5.817 11.203 1.00 1.08 C ATOM 489 NE ARG A 34 8.676 5.944 12.562 1.00 1.82 N ATOM 490 CZ ARG A 34 9.208 6.708 13.544 1.00 2.41 C ATOM 491 NH1 ARG A 34 10.452 7.148 13.446 1.00 2.43 N ATOM 492 NH2 ARG A 34 8.531 6.933 14.649 1.00 3.44 N ATOM 0 H ARG A 34 9.179 2.444 9.339 1.00 0.43 H new ATOM 0 HA ARG A 34 7.133 3.982 8.080 1.00 0.42 H new ATOM 0 HB2 ARG A 34 9.996 4.589 8.918 1.00 0.58 H new ATOM 0 HB3 ARG A 34 8.814 5.791 8.439 1.00 0.58 H new ATOM 0 HG2 ARG A 34 7.372 5.204 10.344 1.00 0.77 H new ATOM 0 HG3 ARG A 34 8.432 3.880 10.784 1.00 0.77 H new ATOM 0 HD2 ARG A 34 10.255 5.455 11.261 1.00 1.08 H new ATOM 0 HD3 ARG A 34 9.264 6.799 10.732 1.00 1.08 H new ATOM 0 HE ARG A 34 7.830 5.417 12.779 1.00 1.82 H new ATOM 0 HH11 ARG A 34 11.014 6.912 12.628 1.00 2.43 H new ATOM 0 HH12 ARG A 34 10.849 7.724 14.188 1.00 2.43 H new ATOM 0 HH21 ARG A 34 7.601 6.531 14.768 1.00 3.44 H new ATOM 0 HH22 ARG A 34 8.936 7.509 15.387 1.00 3.44 H new ATOM 506 N PHE A 35 7.841 4.434 5.761 1.00 0.33 N ATOM 507 CA PHE A 35 8.089 4.464 4.309 1.00 0.33 C ATOM 508 C PHE A 35 9.503 4.944 3.931 1.00 0.38 C ATOM 509 O PHE A 35 10.167 4.327 3.091 1.00 0.43 O ATOM 510 CB PHE A 35 7.002 5.252 3.562 1.00 0.34 C ATOM 511 CG PHE A 35 5.633 4.614 3.607 1.00 0.36 C ATOM 512 CD1 PHE A 35 5.397 3.372 3.018 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.580 5.252 4.250 1.00 0.40 C ATOM 514 CE1 PHE A 35 4.150 2.789 3.076 1.00 0.50 C ATOM 515 CE2 PHE A 35 3.330 4.668 4.304 1.00 0.48 C ATOM 516 CZ PHE A 35 3.113 3.443 3.664 1.00 0.51 C ATOM 0 H PHE A 35 7.006 4.944 6.050 1.00 0.33 H new ATOM 0 HA PHE A 35 8.035 3.426 3.981 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.938 6.253 3.987 1.00 0.34 H new ATOM 0 HB3 PHE A 35 7.303 5.367 2.521 1.00 0.34 H new ATOM 0 HD1 PHE A 35 6.202 2.861 2.510 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.741 6.215 4.712 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.995 1.808 2.652 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.526 5.153 4.837 1.00 0.48 H new ATOM 0 HZ PHE A 35 2.121 3.017 3.637 1.00 0.51 H new ATOM 526 N GLU A 36 9.991 5.987 4.590 1.00 0.48 N ATOM 527 CA GLU A 36 11.340 6.498 4.325 1.00 0.62 C ATOM 528 C GLU A 36 12.428 5.450 4.691 1.00 0.63 C ATOM 529 O GLU A 36 13.480 5.368 4.036 1.00 0.72 O ATOM 530 CB GLU A 36 11.598 7.828 5.074 1.00 0.83 C ATOM 531 CG GLU A 36 12.995 8.398 4.816 1.00 1.40 C ATOM 532 CD GLU A 36 13.320 9.653 5.599 1.00 1.83 C ATOM 533 OE1 GLU A 36 13.254 9.627 6.851 1.00 1.89 O ATOM 534 OE2 GLU A 36 13.568 10.696 4.978 1.00 2.73 O ATOM 0 H GLU A 36 9.480 6.497 5.310 1.00 0.48 H new ATOM 0 HA GLU A 36 11.403 6.693 3.254 1.00 0.62 H new ATOM 0 HB2 GLU A 36 10.851 8.561 4.770 1.00 0.83 H new ATOM 0 HB3 GLU A 36 11.469 7.667 6.144 1.00 0.83 H new ATOM 0 HG2 GLU A 36 13.734 7.634 5.056 1.00 1.40 H new ATOM 0 HG3 GLU A 36 13.094 8.614 3.752 1.00 1.40 H new ATOM 541 N ASP A 37 12.132 4.609 5.677 1.00 0.61 N ATOM 542 CA ASP A 37 13.099 3.619 6.174 1.00 0.70 C ATOM 543 C ASP A 37 13.264 2.507 5.151 1.00 0.69 C ATOM 544 O ASP A 37 14.354 1.987 4.949 1.00 0.82 O ATOM 545 CB ASP A 37 12.637 3.030 7.520 1.00 0.77 C ATOM 546 CG ASP A 37 13.698 2.191 8.221 1.00 0.98 C ATOM 547 OD1 ASP A 37 13.862 1.006 7.904 1.00 1.36 O ATOM 548 OD2 ASP A 37 14.348 2.712 9.152 1.00 1.27 O ATOM 0 H ASP A 37 11.230 4.588 6.153 1.00 0.61 H new ATOM 0 HA ASP A 37 14.057 4.116 6.329 1.00 0.70 H new ATOM 0 HB2 ASP A 37 12.338 3.845 8.179 1.00 0.77 H new ATOM 0 HB3 ASP A 37 11.753 2.415 7.352 1.00 0.77 H new ATOM 553 N ILE A 38 12.176 2.189 4.468 1.00 0.59 N ATOM 554 CA ILE A 38 12.192 1.144 3.459 1.00 0.63 C ATOM 555 C ILE A 38 12.499 1.680 2.043 1.00 0.63 C ATOM 556 O ILE A 38 12.418 0.950 1.065 1.00 0.66 O ATOM 557 CB ILE A 38 10.889 0.263 3.461 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.628 1.137 3.271 1.00 0.48 C ATOM 559 CG2 ILE A 38 10.802 -0.541 4.761 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.322 0.373 3.189 1.00 0.54 C ATOM 0 H ILE A 38 11.270 2.640 4.595 1.00 0.59 H new ATOM 0 HA ILE A 38 13.018 0.492 3.743 1.00 0.63 H new ATOM 0 HB ILE A 38 10.940 -0.431 2.622 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.566 1.843 4.099 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.746 1.724 2.360 1.00 0.48 H new ATOM 0 HG21 ILE A 38 9.897 -1.148 4.754 1.00 0.67 H new ATOM 0 HG22 ILE A 38 11.673 -1.190 4.846 1.00 0.67 H new ATOM 0 HG23 ILE A 38 10.774 0.142 5.610 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.498 1.074 3.056 1.00 0.54 H new ATOM 0 HD12 ILE A 38 8.355 -0.313 2.343 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.173 -0.192 4.109 1.00 0.54 H new ATOM 572 N GLY A 39 12.911 2.941 1.968 1.00 0.63 N ATOM 573 CA GLY A 39 13.313 3.532 0.693 1.00 0.68 C ATOM 574 C GLY A 39 12.156 3.882 -0.235 1.00 0.59 C ATOM 575 O GLY A 39 12.300 3.837 -1.454 1.00 0.70 O ATOM 0 H GLY A 39 12.976 3.571 2.768 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.889 4.436 0.892 1.00 0.68 H new ATOM 0 HA3 GLY A 39 13.977 2.838 0.179 1.00 0.68 H new ATOM 579 N TYR A 40 11.018 4.226 0.328 1.00 0.45 N ATOM 580 CA TYR A 40 9.875 4.643 -0.461 1.00 0.45 C ATOM 581 C TYR A 40 9.544 6.088 -0.150 1.00 0.47 C ATOM 582 O TYR A 40 9.193 6.406 0.985 1.00 0.62 O ATOM 583 CB TYR A 40 8.637 3.756 -0.189 1.00 0.42 C ATOM 584 CG TYR A 40 8.693 2.347 -0.784 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.610 1.406 -0.314 1.00 0.53 C ATOM 586 CD2 TYR A 40 7.862 1.972 -1.828 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.681 0.138 -0.869 1.00 0.60 C ATOM 588 CE2 TYR A 40 7.932 0.710 -2.390 1.00 0.68 C ATOM 589 CZ TYR A 40 8.754 -0.239 -1.824 1.00 0.67 C ATOM 590 OH TYR A 40 8.927 -1.452 -2.480 1.00 0.78 O ATOM 0 H TYR A 40 10.858 4.226 1.335 1.00 0.45 H new ATOM 0 HA TYR A 40 10.137 4.537 -1.514 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.502 3.671 0.889 1.00 0.42 H new ATOM 0 HB3 TYR A 40 7.755 4.263 -0.582 1.00 0.42 H new ATOM 0 HD1 TYR A 40 10.275 1.670 0.495 1.00 0.53 H new ATOM 0 HD2 TYR A 40 7.143 2.681 -2.211 1.00 0.57 H new ATOM 0 HE1 TYR A 40 10.454 -0.550 -0.559 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.347 0.471 -3.266 1.00 0.68 H new ATOM 0 HH TYR A 40 8.126 -1.656 -3.006 1.00 0.78 H new ATOM 600 N ASP A 41 9.686 6.970 -1.147 1.00 0.55 N ATOM 601 CA ASP A 41 9.310 8.388 -0.965 1.00 0.69 C ATOM 602 C ASP A 41 7.807 8.530 -1.008 1.00 0.85 C ATOM 603 O ASP A 41 7.124 8.548 0.009 1.00 1.62 O ATOM 604 CB ASP A 41 9.899 9.319 -2.077 1.00 0.82 C ATOM 605 CG ASP A 41 11.388 9.508 -2.063 1.00 0.99 C ATOM 606 OD1 ASP A 41 11.888 10.367 -1.299 1.00 1.27 O ATOM 607 OD2 ASP A 41 12.073 8.861 -2.869 1.00 1.32 O ATOM 0 H ASP A 41 10.050 6.740 -2.072 1.00 0.55 H new ATOM 0 HA ASP A 41 9.718 8.691 -0.001 1.00 0.69 H new ATOM 0 HB2 ASP A 41 9.614 8.915 -3.048 1.00 0.82 H new ATOM 0 HB3 ASP A 41 9.429 10.298 -1.989 1.00 0.82 H new ATOM 612 N SER A 42 7.310 8.575 -2.208 1.00 0.50 N ATOM 613 CA SER A 42 5.921 8.776 -2.485 1.00 0.53 C ATOM 614 C SER A 42 5.642 8.257 -3.872 1.00 0.51 C ATOM 615 O SER A 42 4.664 7.570 -4.112 1.00 0.48 O ATOM 616 CB SER A 42 5.660 10.260 -2.451 1.00 0.69 C ATOM 617 OG SER A 42 6.635 10.885 -3.351 1.00 1.05 O ATOM 0 H SER A 42 7.880 8.469 -3.047 1.00 0.50 H new ATOM 0 HA SER A 42 5.290 8.262 -1.760 1.00 0.53 H new ATOM 0 HB2 SER A 42 4.642 10.480 -2.772 1.00 0.69 H new ATOM 0 HB3 SER A 42 5.766 10.648 -1.438 1.00 0.69 H new ATOM 622 N LEU A 43 6.543 8.613 -4.790 1.00 0.57 N ATOM 623 CA LEU A 43 6.501 8.184 -6.192 1.00 0.62 C ATOM 624 C LEU A 43 6.339 6.663 -6.288 1.00 0.56 C ATOM 625 O LEU A 43 5.402 6.169 -6.888 1.00 0.58 O ATOM 626 CB LEU A 43 7.808 8.598 -6.873 1.00 0.74 C ATOM 627 CG LEU A 43 7.953 8.281 -8.355 1.00 0.86 C ATOM 628 CD1 LEU A 43 6.958 9.082 -9.190 1.00 1.40 C ATOM 629 CD2 LEU A 43 9.379 8.535 -8.810 1.00 1.19 C ATOM 0 H LEU A 43 7.336 9.218 -4.578 1.00 0.57 H new ATOM 0 HA LEU A 43 5.650 8.655 -6.683 1.00 0.62 H new ATOM 0 HB2 LEU A 43 7.930 9.674 -6.744 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.631 8.119 -6.343 1.00 0.74 H new ATOM 0 HG LEU A 43 7.728 7.225 -8.503 1.00 0.86 H new ATOM 0 HD11 LEU A 43 7.085 8.835 -10.244 1.00 1.40 H new ATOM 0 HD12 LEU A 43 5.942 8.837 -8.880 1.00 1.40 H new ATOM 0 HD13 LEU A 43 7.135 10.148 -9.044 1.00 1.40 H new ATOM 0 HD21 LEU A 43 9.469 8.304 -9.872 1.00 1.19 H new ATOM 0 HD22 LEU A 43 9.633 9.582 -8.643 1.00 1.19 H new ATOM 0 HD23 LEU A 43 10.060 7.901 -8.242 1.00 1.19 H new ATOM 641 N ALA A 44 7.239 5.942 -5.636 1.00 0.54 N ATOM 642 CA ALA A 44 7.208 4.483 -5.632 1.00 0.54 C ATOM 643 C ALA A 44 6.023 3.955 -4.826 1.00 0.47 C ATOM 644 O ALA A 44 5.583 2.838 -5.023 1.00 0.53 O ATOM 645 CB ALA A 44 8.509 3.932 -5.060 1.00 0.59 C ATOM 0 H ALA A 44 8.006 6.345 -5.098 1.00 0.54 H new ATOM 0 HA ALA A 44 7.095 4.148 -6.663 1.00 0.54 H new ATOM 0 HB1 ALA A 44 8.475 2.843 -5.062 1.00 0.59 H new ATOM 0 HB2 ALA A 44 9.347 4.270 -5.670 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.637 4.289 -4.038 1.00 0.59 H new ATOM 651 N LEU A 45 5.499 4.796 -3.952 1.00 0.42 N ATOM 652 CA LEU A 45 4.428 4.408 -3.071 1.00 0.38 C ATOM 653 C LEU A 45 3.087 4.523 -3.817 1.00 0.37 C ATOM 654 O LEU A 45 2.221 3.660 -3.668 1.00 0.39 O ATOM 655 CB LEU A 45 4.478 5.289 -1.800 1.00 0.35 C ATOM 656 CG LEU A 45 3.757 4.792 -0.532 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.073 5.718 0.610 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.254 4.705 -0.700 1.00 0.53 C ATOM 0 H LEU A 45 5.807 5.762 -3.838 1.00 0.42 H new ATOM 0 HA LEU A 45 4.536 3.369 -2.758 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.526 5.445 -1.546 1.00 0.35 H new ATOM 0 HB3 LEU A 45 4.064 6.264 -2.056 1.00 0.35 H new ATOM 0 HG LEU A 45 4.117 3.783 -0.332 1.00 0.37 H new ATOM 0 HD11 LEU A 45 3.566 5.372 1.510 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.149 5.730 0.782 1.00 0.38 H new ATOM 0 HD13 LEU A 45 3.733 6.725 0.367 1.00 0.38 H new ATOM 0 HD21 LEU A 45 1.804 4.349 0.227 1.00 0.53 H new ATOM 0 HD22 LEU A 45 1.857 5.691 -0.941 1.00 0.53 H new ATOM 0 HD23 LEU A 45 2.018 4.012 -1.507 1.00 0.53 H new ATOM 670 N MET A 46 2.918 5.570 -4.639 1.00 0.37 N ATOM 671 CA MET A 46 1.683 5.713 -5.426 1.00 0.40 C ATOM 672 C MET A 46 1.446 4.523 -6.340 1.00 0.35 C ATOM 673 O MET A 46 0.319 4.056 -6.468 1.00 0.36 O ATOM 674 CB MET A 46 1.677 6.975 -6.257 1.00 0.52 C ATOM 675 CG MET A 46 1.650 8.262 -5.475 1.00 0.70 C ATOM 676 SD MET A 46 1.301 9.662 -6.547 1.00 0.96 S ATOM 677 CE MET A 46 -0.270 9.196 -7.282 1.00 2.41 C ATOM 0 H MET A 46 3.603 6.314 -4.775 1.00 0.37 H new ATOM 0 HA MET A 46 0.877 5.767 -4.694 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.562 6.975 -6.894 1.00 0.52 H new ATOM 0 HB3 MET A 46 0.809 6.952 -6.916 1.00 0.52 H new ATOM 0 HG2 MET A 46 0.893 8.201 -4.693 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.609 8.410 -4.979 1.00 0.70 H new ATOM 0 HE1 MET A 46 -0.845 10.093 -7.510 1.00 2.41 H new ATOM 0 HE2 MET A 46 -0.090 8.637 -8.200 1.00 2.41 H new ATOM 0 HE3 MET A 46 -0.829 8.575 -6.582 1.00 2.41 H new ATOM 687 N GLU A 47 2.519 4.004 -6.921 1.00 0.37 N ATOM 688 CA GLU A 47 2.439 2.861 -7.809 1.00 0.39 C ATOM 689 C GLU A 47 1.885 1.628 -7.063 1.00 0.37 C ATOM 690 O GLU A 47 1.168 0.818 -7.634 1.00 0.43 O ATOM 691 CB GLU A 47 3.806 2.572 -8.456 1.00 0.48 C ATOM 692 CG GLU A 47 4.314 3.683 -9.388 1.00 0.68 C ATOM 693 CD GLU A 47 3.471 3.861 -10.646 1.00 1.41 C ATOM 694 OE1 GLU A 47 2.316 4.303 -10.548 1.00 2.15 O ATOM 695 OE2 GLU A 47 3.963 3.542 -11.769 1.00 1.84 O ATOM 0 H GLU A 47 3.464 4.364 -6.788 1.00 0.37 H new ATOM 0 HA GLU A 47 1.743 3.097 -8.614 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.541 2.412 -7.667 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.738 1.643 -9.022 1.00 0.48 H new ATOM 0 HG2 GLU A 47 4.335 4.624 -8.839 1.00 0.68 H new ATOM 0 HG3 GLU A 47 5.341 3.461 -9.678 1.00 0.68 H new ATOM 702 N THR A 48 2.196 1.523 -5.783 1.00 0.36 N ATOM 703 CA THR A 48 1.701 0.443 -4.947 1.00 0.39 C ATOM 704 C THR A 48 0.184 0.598 -4.728 1.00 0.35 C ATOM 705 O THR A 48 -0.579 -0.351 -4.898 1.00 0.40 O ATOM 706 CB THR A 48 2.440 0.472 -3.602 1.00 0.43 C ATOM 707 OG1 THR A 48 3.844 0.393 -3.856 1.00 0.51 O ATOM 708 CG2 THR A 48 2.018 -0.689 -2.707 1.00 0.51 C ATOM 0 H THR A 48 2.799 2.184 -5.294 1.00 0.36 H new ATOM 0 HA THR A 48 1.881 -0.513 -5.438 1.00 0.39 H new ATOM 0 HB THR A 48 2.191 1.398 -3.084 1.00 0.43 H new ATOM 0 HG1 THR A 48 3.999 -0.106 -4.685 1.00 0.51 H new ATOM 0 HG21 THR A 48 2.561 -0.637 -1.763 1.00 0.51 H new ATOM 0 HG22 THR A 48 0.947 -0.628 -2.513 1.00 0.51 H new ATOM 0 HG23 THR A 48 2.244 -1.632 -3.204 1.00 0.51 H new ATOM 716 N ALA A 49 -0.240 1.807 -4.375 1.00 0.31 N ATOM 717 CA ALA A 49 -1.661 2.094 -4.152 1.00 0.32 C ATOM 718 C ALA A 49 -2.459 1.866 -5.441 1.00 0.30 C ATOM 719 O ALA A 49 -3.479 1.168 -5.437 1.00 0.32 O ATOM 720 CB ALA A 49 -1.848 3.521 -3.653 1.00 0.38 C ATOM 0 H ALA A 49 0.377 2.607 -4.236 1.00 0.31 H new ATOM 0 HA ALA A 49 -2.035 1.413 -3.387 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -2.909 3.715 -3.494 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -1.310 3.652 -2.714 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.459 4.219 -4.394 1.00 0.38 H new ATOM 726 N ALA A 50 -1.929 2.389 -6.549 1.00 0.29 N ATOM 727 CA ALA A 50 -2.559 2.273 -7.863 1.00 0.31 C ATOM 728 C ALA A 50 -2.655 0.815 -8.297 1.00 0.31 C ATOM 729 O ALA A 50 -3.624 0.409 -8.932 1.00 0.35 O ATOM 730 CB ALA A 50 -1.795 3.087 -8.899 1.00 0.39 C ATOM 0 H ALA A 50 -1.049 2.905 -6.559 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.571 2.672 -7.786 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.280 2.987 -9.870 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -1.787 4.136 -8.604 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -0.770 2.721 -8.966 1.00 0.39 H new ATOM 736 N ARG A 51 -1.657 0.024 -7.914 1.00 0.32 N ATOM 737 CA ARG A 51 -1.595 -1.417 -8.220 1.00 0.38 C ATOM 738 C ARG A 51 -2.789 -2.132 -7.571 1.00 0.37 C ATOM 739 O ARG A 51 -3.354 -3.071 -8.132 1.00 0.47 O ATOM 740 CB ARG A 51 -0.274 -1.987 -7.644 1.00 0.49 C ATOM 741 CG ARG A 51 0.088 -3.431 -8.019 1.00 0.97 C ATOM 742 CD ARG A 51 0.390 -3.560 -9.508 1.00 0.98 C ATOM 743 NE ARG A 51 0.951 -4.867 -9.864 1.00 1.92 N ATOM 744 CZ ARG A 51 1.184 -5.298 -11.116 1.00 2.31 C ATOM 745 NH1 ARG A 51 0.881 -4.520 -12.166 1.00 2.05 N ATOM 746 NH2 ARG A 51 1.748 -6.495 -11.317 1.00 3.40 N ATOM 0 H ARG A 51 -0.857 0.360 -7.377 1.00 0.32 H new ATOM 0 HA ARG A 51 -1.630 -1.572 -9.298 1.00 0.38 H new ATOM 0 HB2 ARG A 51 0.542 -1.340 -7.965 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.323 -1.922 -6.557 1.00 0.49 H new ATOM 0 HG2 ARG A 51 0.955 -3.752 -7.441 1.00 0.97 H new ATOM 0 HG3 ARG A 51 -0.735 -4.095 -7.754 1.00 0.97 H new ATOM 0 HD2 ARG A 51 -0.526 -3.397 -10.075 1.00 0.98 H new ATOM 0 HD3 ARG A 51 1.090 -2.778 -9.801 1.00 0.98 H new ATOM 0 HE ARG A 51 1.183 -5.501 -9.099 1.00 1.92 H new ATOM 0 HH11 ARG A 51 0.472 -3.598 -12.016 1.00 2.05 H new ATOM 0 HH12 ARG A 51 1.059 -4.851 -13.114 1.00 2.05 H new ATOM 0 HH21 ARG A 51 2.001 -7.080 -10.520 1.00 3.40 H new ATOM 0 HH22 ARG A 51 1.925 -6.822 -12.267 1.00 3.40 H new ATOM 760 N LEU A 52 -3.177 -1.657 -6.405 1.00 0.32 N ATOM 761 CA LEU A 52 -4.279 -2.238 -5.673 1.00 0.34 C ATOM 762 C LEU A 52 -5.611 -1.747 -6.209 1.00 0.33 C ATOM 763 O LEU A 52 -6.516 -2.562 -6.471 1.00 0.40 O ATOM 764 CB LEU A 52 -4.150 -1.922 -4.175 1.00 0.35 C ATOM 765 CG LEU A 52 -2.873 -2.447 -3.514 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.802 -2.006 -2.068 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.806 -3.960 -3.621 1.00 0.39 C ATOM 0 H LEU A 52 -2.738 -0.861 -5.942 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.243 -3.319 -5.807 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -4.193 -0.841 -4.041 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -5.011 -2.342 -3.654 1.00 0.35 H new ATOM 0 HG LEU A 52 -2.014 -2.028 -4.038 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.887 -2.389 -1.615 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.803 -0.917 -2.019 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.665 -2.394 -1.527 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -1.892 -4.318 -3.146 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.670 -4.399 -3.122 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -2.807 -4.251 -4.671 1.00 0.39 H new ATOM 779 N GLU A 53 -5.731 -0.425 -6.408 1.00 0.28 N ATOM 780 CA GLU A 53 -6.973 0.170 -6.898 1.00 0.29 C ATOM 781 C GLU A 53 -7.386 -0.423 -8.243 1.00 0.31 C ATOM 782 O GLU A 53 -8.535 -0.771 -8.421 1.00 0.35 O ATOM 783 CB GLU A 53 -6.878 1.682 -7.053 1.00 0.29 C ATOM 784 CG GLU A 53 -6.593 2.470 -5.795 1.00 0.35 C ATOM 785 CD GLU A 53 -6.657 3.963 -6.063 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.658 4.541 -6.604 1.00 0.53 O ATOM 787 OE2 GLU A 53 -7.671 4.589 -5.696 1.00 0.51 O ATOM 0 H GLU A 53 -4.982 0.246 -6.236 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.723 -0.061 -6.141 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -6.095 1.902 -7.779 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -7.816 2.042 -7.476 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -7.315 2.204 -5.023 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.607 2.207 -5.412 1.00 0.35 H new ATOM 794 N SER A 54 -6.438 -0.553 -9.163 1.00 0.35 N ATOM 795 CA SER A 54 -6.719 -1.040 -10.508 1.00 0.43 C ATOM 796 C SER A 54 -7.152 -2.512 -10.536 1.00 0.47 C ATOM 797 O SER A 54 -7.894 -2.923 -11.425 1.00 0.61 O ATOM 798 CB SER A 54 -5.517 -0.788 -11.430 1.00 0.49 C ATOM 799 OG SER A 54 -4.317 -1.272 -10.839 1.00 1.16 O ATOM 0 H SER A 54 -5.457 -0.325 -8.999 1.00 0.35 H new ATOM 0 HA SER A 54 -7.572 -0.473 -10.882 1.00 0.43 H new ATOM 0 HB2 SER A 54 -5.679 -1.280 -12.389 1.00 0.49 H new ATOM 0 HB3 SER A 54 -5.424 0.279 -11.631 1.00 0.49 H new ATOM 0 HG SER A 54 -3.949 -0.590 -10.239 1.00 1.16 H new ATOM 805 N ARG A 55 -6.703 -3.290 -9.556 1.00 0.40 N ATOM 806 CA ARG A 55 -7.046 -4.706 -9.490 1.00 0.46 C ATOM 807 C ARG A 55 -8.455 -4.911 -8.922 1.00 0.47 C ATOM 808 O ARG A 55 -9.228 -5.748 -9.410 1.00 0.57 O ATOM 809 CB ARG A 55 -6.029 -5.470 -8.624 1.00 0.50 C ATOM 810 CG ARG A 55 -6.284 -6.971 -8.603 1.00 0.61 C ATOM 811 CD ARG A 55 -5.352 -7.713 -7.661 1.00 0.75 C ATOM 812 NE ARG A 55 -5.595 -9.172 -7.726 1.00 1.28 N ATOM 813 CZ ARG A 55 -5.210 -10.102 -6.820 1.00 1.65 C ATOM 814 NH1 ARG A 55 -4.756 -9.731 -5.603 1.00 1.46 N ATOM 815 NH2 ARG A 55 -5.354 -11.395 -7.115 1.00 2.65 N ATOM 0 H ARG A 55 -6.102 -2.965 -8.799 1.00 0.40 H new ATOM 0 HA ARG A 55 -7.020 -5.096 -10.507 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -5.024 -5.282 -9.001 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -6.065 -5.085 -7.605 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -7.316 -7.155 -8.305 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -6.167 -7.369 -9.611 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -4.316 -7.500 -7.924 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -5.501 -7.360 -6.641 1.00 0.75 H new ATOM 0 HE ARG A 55 -6.107 -9.513 -8.540 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -4.701 -8.742 -5.359 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -4.469 -10.440 -4.928 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -5.750 -11.672 -8.013 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -5.068 -12.106 -6.442 1.00 2.65 H new ATOM 829 N TYR A 56 -8.783 -4.175 -7.885 1.00 0.42 N ATOM 830 CA TYR A 56 -10.064 -4.380 -7.212 1.00 0.47 C ATOM 831 C TYR A 56 -11.142 -3.416 -7.707 1.00 0.50 C ATOM 832 O TYR A 56 -12.319 -3.763 -7.759 1.00 0.67 O ATOM 833 CB TYR A 56 -9.904 -4.299 -5.685 1.00 0.52 C ATOM 834 CG TYR A 56 -8.895 -5.294 -5.136 1.00 0.53 C ATOM 835 CD1 TYR A 56 -9.167 -6.657 -5.137 1.00 0.62 C ATOM 836 CD2 TYR A 56 -7.672 -4.871 -4.638 1.00 0.59 C ATOM 837 CE1 TYR A 56 -8.247 -7.567 -4.663 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.749 -5.775 -4.154 1.00 0.65 C ATOM 839 CZ TYR A 56 -7.038 -7.118 -4.173 1.00 0.67 C ATOM 840 OH TYR A 56 -6.114 -8.020 -3.696 1.00 0.79 O ATOM 0 H TYR A 56 -8.199 -3.439 -7.488 1.00 0.42 H new ATOM 0 HA TYR A 56 -10.400 -5.385 -7.467 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -9.596 -3.290 -5.411 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.871 -4.475 -5.215 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -10.115 -7.009 -5.516 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -7.438 -3.817 -4.629 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -8.471 -8.624 -4.675 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.804 -5.429 -3.762 1.00 0.65 H new ATOM 0 HH TYR A 56 -5.317 -7.540 -3.389 1.00 0.79 H new ATOM 850 N GLY A 57 -10.736 -2.238 -8.103 1.00 0.41 N ATOM 851 CA GLY A 57 -11.675 -1.245 -8.576 1.00 0.45 C ATOM 852 C GLY A 57 -12.130 -0.322 -7.471 1.00 0.46 C ATOM 853 O GLY A 57 -13.293 0.099 -7.443 1.00 0.61 O ATOM 0 H GLY A 57 -9.761 -1.939 -8.109 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.213 -0.659 -9.370 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.541 -1.744 -9.011 1.00 0.45 H new ATOM 857 N VAL A 58 -11.213 0.036 -6.584 1.00 0.38 N ATOM 858 CA VAL A 58 -11.564 0.851 -5.432 1.00 0.42 C ATOM 859 C VAL A 58 -11.339 2.333 -5.743 1.00 0.45 C ATOM 860 O VAL A 58 -11.040 2.675 -6.890 1.00 0.51 O ATOM 861 CB VAL A 58 -10.854 0.415 -4.095 1.00 0.42 C ATOM 862 CG1 VAL A 58 -10.900 -1.082 -3.914 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.424 0.919 -3.950 1.00 0.57 C ATOM 0 H VAL A 58 -10.228 -0.223 -6.639 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.625 0.686 -5.246 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.427 0.896 -3.302 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -10.402 -1.351 -2.983 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -11.938 -1.413 -3.879 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -10.393 -1.565 -4.749 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -9.011 0.573 -3.002 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.818 0.536 -4.771 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -9.418 2.009 -3.972 1.00 0.57 H new ATOM 873 N SER A 59 -11.513 3.201 -4.763 1.00 0.51 N ATOM 874 CA SER A 59 -11.364 4.619 -4.983 1.00 0.61 C ATOM 875 C SER A 59 -10.784 5.265 -3.709 1.00 0.56 C ATOM 876 O SER A 59 -11.466 5.339 -2.667 1.00 0.63 O ATOM 877 CB SER A 59 -12.753 5.221 -5.339 1.00 0.84 C ATOM 878 OG SER A 59 -12.665 6.527 -5.897 1.00 1.59 O ATOM 0 H SER A 59 -11.758 2.943 -3.807 1.00 0.51 H new ATOM 0 HA SER A 59 -10.681 4.814 -5.809 1.00 0.61 H new ATOM 0 HB2 SER A 59 -13.258 4.563 -6.046 1.00 0.84 H new ATOM 0 HB3 SER A 59 -13.369 5.256 -4.440 1.00 0.84 H new ATOM 0 HG SER A 59 -13.565 6.856 -6.103 1.00 1.59 H new ATOM 884 N ILE A 60 -9.521 5.632 -3.759 1.00 0.50 N ATOM 885 CA ILE A 60 -8.861 6.294 -2.639 1.00 0.48 C ATOM 886 C ILE A 60 -9.139 7.826 -2.674 1.00 0.53 C ATOM 887 O ILE A 60 -9.103 8.434 -3.746 1.00 0.63 O ATOM 888 CB ILE A 60 -7.315 6.004 -2.660 1.00 0.48 C ATOM 889 CG1 ILE A 60 -7.056 4.494 -2.504 1.00 0.64 C ATOM 890 CG2 ILE A 60 -6.558 6.797 -1.590 1.00 0.53 C ATOM 891 CD1 ILE A 60 -7.599 3.883 -1.209 1.00 0.75 C ATOM 0 H ILE A 60 -8.920 5.484 -4.570 1.00 0.50 H new ATOM 0 HA ILE A 60 -9.268 5.895 -1.710 1.00 0.48 H new ATOM 0 HB ILE A 60 -6.934 6.335 -3.626 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -7.503 3.973 -3.351 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -5.982 4.317 -2.551 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -5.495 6.561 -1.646 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -6.702 7.864 -1.758 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -6.937 6.530 -0.603 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -7.371 2.817 -1.186 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -7.134 4.372 -0.353 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -8.679 4.024 -1.165 1.00 0.75 H new ATOM 903 N PRO A 61 -9.488 8.448 -1.518 1.00 0.65 N ATOM 904 CA PRO A 61 -9.741 9.894 -1.437 1.00 0.77 C ATOM 905 C PRO A 61 -8.428 10.696 -1.470 1.00 0.65 C ATOM 906 O PRO A 61 -7.393 10.237 -0.954 1.00 0.57 O ATOM 907 CB PRO A 61 -10.431 10.075 -0.070 1.00 0.97 C ATOM 908 CG PRO A 61 -10.677 8.695 0.447 1.00 1.08 C ATOM 909 CD PRO A 61 -9.685 7.800 -0.220 1.00 0.83 C ATOM 0 HA PRO A 61 -10.339 10.251 -2.275 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -9.800 10.642 0.614 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -11.366 10.626 -0.174 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -10.560 8.662 1.530 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -11.695 8.375 0.226 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -8.755 7.734 0.345 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.065 6.784 -0.328 1.00 0.83 H new ATOM 917 N ASP A 62 -8.490 11.906 -2.003 1.00 0.74 N ATOM 918 CA ASP A 62 -7.300 12.736 -2.237 1.00 0.73 C ATOM 919 C ASP A 62 -6.620 13.183 -0.938 1.00 0.62 C ATOM 920 O ASP A 62 -5.399 13.101 -0.812 1.00 0.64 O ATOM 921 CB ASP A 62 -7.630 13.965 -3.128 1.00 0.93 C ATOM 922 CG ASP A 62 -8.577 14.976 -2.492 1.00 1.44 C ATOM 923 OD1 ASP A 62 -9.766 14.663 -2.322 1.00 1.92 O ATOM 924 OD2 ASP A 62 -8.136 16.104 -2.173 1.00 2.07 O ATOM 0 H ASP A 62 -9.364 12.348 -2.289 1.00 0.74 H new ATOM 0 HA ASP A 62 -6.591 12.101 -2.768 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -6.699 14.471 -3.385 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -8.070 13.613 -4.061 1.00 0.93 H new ATOM 929 N ASP A 63 -7.396 13.601 0.043 1.00 0.63 N ATOM 930 CA ASP A 63 -6.820 14.091 1.298 1.00 0.61 C ATOM 931 C ASP A 63 -6.463 12.944 2.233 1.00 0.59 C ATOM 932 O ASP A 63 -5.505 13.029 3.007 1.00 0.64 O ATOM 933 CB ASP A 63 -7.764 15.078 2.012 1.00 0.77 C ATOM 934 CG ASP A 63 -9.046 14.428 2.501 1.00 1.36 C ATOM 935 OD1 ASP A 63 -9.898 14.103 1.653 1.00 2.00 O ATOM 936 OD2 ASP A 63 -9.210 14.246 3.734 1.00 2.10 O ATOM 0 H ASP A 63 -8.415 13.615 0.005 1.00 0.63 H new ATOM 0 HA ASP A 63 -5.905 14.622 1.036 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -7.242 15.522 2.860 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -8.013 15.891 1.330 1.00 0.77 H new ATOM 941 N VAL A 64 -7.189 11.845 2.124 1.00 0.62 N ATOM 942 CA VAL A 64 -6.990 10.727 3.028 1.00 0.69 C ATOM 943 C VAL A 64 -5.750 9.895 2.648 1.00 0.67 C ATOM 944 O VAL A 64 -5.204 9.156 3.463 1.00 0.78 O ATOM 945 CB VAL A 64 -8.270 9.835 3.165 1.00 0.82 C ATOM 946 CG1 VAL A 64 -8.098 8.770 4.242 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.488 10.697 3.472 1.00 0.90 C ATOM 0 H VAL A 64 -7.917 11.704 1.423 1.00 0.62 H new ATOM 0 HA VAL A 64 -6.802 11.154 4.013 1.00 0.69 H new ATOM 0 HB VAL A 64 -8.422 9.328 2.212 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -9.006 8.170 4.309 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -7.256 8.127 3.986 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -7.909 9.251 5.202 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -10.369 10.062 3.564 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.328 11.233 4.407 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -9.640 11.413 2.664 1.00 0.90 H new ATOM 957 N ALA A 65 -5.255 10.085 1.438 1.00 0.61 N ATOM 958 CA ALA A 65 -4.077 9.359 0.971 1.00 0.67 C ATOM 959 C ALA A 65 -2.802 9.851 1.680 1.00 0.64 C ATOM 960 O ALA A 65 -1.810 9.144 1.761 1.00 0.74 O ATOM 961 CB ALA A 65 -3.956 9.497 -0.527 1.00 0.77 C ATOM 0 H ALA A 65 -5.647 10.735 0.757 1.00 0.61 H new ATOM 0 HA ALA A 65 -4.195 8.304 1.218 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -3.076 8.954 -0.872 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -4.846 9.086 -1.003 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -3.858 10.551 -0.789 1.00 0.77 H new ATOM 967 N GLY A 66 -2.867 11.052 2.229 1.00 0.58 N ATOM 968 CA GLY A 66 -1.724 11.620 2.905 1.00 0.66 C ATOM 969 C GLY A 66 -1.856 11.561 4.406 1.00 0.68 C ATOM 970 O GLY A 66 -1.292 12.387 5.119 1.00 0.86 O ATOM 0 H GLY A 66 -3.696 11.646 2.218 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -0.823 11.087 2.601 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -1.600 12.657 2.594 1.00 0.66 H new ATOM 974 N ARG A 67 -2.613 10.592 4.900 1.00 0.64 N ATOM 975 CA ARG A 67 -2.838 10.467 6.339 1.00 0.79 C ATOM 976 C ARG A 67 -2.234 9.165 6.846 1.00 0.77 C ATOM 977 O ARG A 67 -2.551 8.702 7.950 1.00 0.95 O ATOM 978 CB ARG A 67 -4.342 10.504 6.661 1.00 0.94 C ATOM 979 CG ARG A 67 -5.090 11.667 6.033 1.00 1.12 C ATOM 980 CD ARG A 67 -6.553 11.713 6.463 1.00 1.40 C ATOM 981 NE ARG A 67 -6.753 12.376 7.763 1.00 1.89 N ATOM 982 CZ ARG A 67 -7.820 12.198 8.549 1.00 2.51 C ATOM 983 NH1 ARG A 67 -8.559 11.088 8.443 1.00 2.93 N ATOM 984 NH2 ARG A 67 -8.088 13.080 9.505 1.00 3.22 N ATOM 0 H ARG A 67 -3.080 9.884 4.333 1.00 0.64 H new ATOM 0 HA ARG A 67 -2.357 11.308 6.838 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -4.796 9.572 6.325 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -4.469 10.548 7.743 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -4.603 12.602 6.310 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -5.035 11.588 4.947 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -7.133 12.236 5.702 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -6.942 10.696 6.517 1.00 1.40 H new ATOM 0 HE ARG A 67 -6.027 13.015 8.086 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -8.310 10.372 7.760 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -9.372 10.957 9.045 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -7.481 13.889 9.637 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -8.901 12.948 10.107 1.00 3.22 H new ATOM 998 N VAL A 68 -1.356 8.593 6.041 1.00 0.62 N ATOM 999 CA VAL A 68 -0.692 7.340 6.375 1.00 0.66 C ATOM 1000 C VAL A 68 0.807 7.558 6.562 1.00 0.67 C ATOM 1001 O VAL A 68 1.460 8.213 5.733 1.00 1.00 O ATOM 1002 CB VAL A 68 -0.939 6.238 5.296 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.394 5.838 5.276 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.504 6.693 3.901 1.00 0.64 C ATOM 0 H VAL A 68 -1.082 8.981 5.138 1.00 0.62 H new ATOM 0 HA VAL A 68 -1.125 6.991 7.312 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.330 5.376 5.569 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.550 5.069 4.519 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -2.677 5.447 6.253 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -3.007 6.708 5.041 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -0.694 5.896 3.183 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -1.068 7.581 3.615 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.561 6.927 3.910 1.00 0.64 H new ATOM 1014 N ASP A 69 1.331 7.077 7.664 1.00 0.54 N ATOM 1015 CA ASP A 69 2.759 7.193 7.951 1.00 0.64 C ATOM 1016 C ASP A 69 3.396 5.811 7.811 1.00 0.50 C ATOM 1017 O ASP A 69 4.607 5.668 7.528 1.00 0.54 O ATOM 1018 CB ASP A 69 2.972 7.762 9.374 1.00 0.99 C ATOM 1019 CG ASP A 69 4.410 8.190 9.675 1.00 1.11 C ATOM 1020 OD1 ASP A 69 4.859 9.252 9.184 1.00 1.37 O ATOM 1021 OD2 ASP A 69 5.149 7.413 10.337 1.00 1.84 O ATOM 0 H ASP A 69 0.794 6.597 8.387 1.00 0.54 H new ATOM 0 HA ASP A 69 3.230 7.879 7.247 1.00 0.64 H new ATOM 0 HB2 ASP A 69 2.314 8.620 9.511 1.00 0.99 H new ATOM 0 HB3 ASP A 69 2.670 7.009 10.102 1.00 0.99 H new ATOM 1026 N THR A 70 2.552 4.784 7.964 1.00 0.43 N ATOM 1027 CA THR A 70 2.978 3.404 7.882 1.00 0.37 C ATOM 1028 C THR A 70 2.008 2.580 7.008 1.00 0.33 C ATOM 1029 O THR A 70 0.839 2.974 6.818 1.00 0.34 O ATOM 1030 CB THR A 70 3.020 2.786 9.285 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.751 2.985 9.926 1.00 0.51 O ATOM 1032 CG2 THR A 70 4.144 3.375 10.126 1.00 0.44 C ATOM 0 H THR A 70 1.555 4.899 8.148 1.00 0.43 H new ATOM 0 HA THR A 70 3.971 3.385 7.432 1.00 0.37 H new ATOM 0 HB THR A 70 3.219 1.719 9.188 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.716 3.886 10.310 1.00 0.51 H new ATOM 0 HG21 THR A 70 4.141 2.912 11.113 1.00 0.44 H new ATOM 0 HG22 THR A 70 5.101 3.185 9.639 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.996 4.450 10.229 1.00 0.44 H new ATOM 1040 N PRO A 71 2.472 1.416 6.447 1.00 0.32 N ATOM 1041 CA PRO A 71 1.630 0.504 5.629 1.00 0.31 C ATOM 1042 C PRO A 71 0.408 -0.009 6.398 1.00 0.29 C ATOM 1043 O PRO A 71 -0.606 -0.370 5.805 1.00 0.33 O ATOM 1044 CB PRO A 71 2.586 -0.664 5.314 1.00 0.34 C ATOM 1045 CG PRO A 71 3.920 -0.036 5.361 1.00 0.38 C ATOM 1046 CD PRO A 71 3.865 0.926 6.507 1.00 0.36 C ATOM 0 HA PRO A 71 1.226 1.002 4.748 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.494 -1.467 6.045 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.381 -1.099 4.336 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.701 -0.782 5.511 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.146 0.478 4.427 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.083 0.438 7.457 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.585 1.736 6.392 1.00 0.36 H new ATOM 1054 N ARG A 72 0.525 -0.006 7.722 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.530 -0.422 8.657 1.00 0.34 C ATOM 1056 C ARG A 72 -1.820 0.344 8.392 1.00 0.36 C ATOM 1057 O ARG A 72 -2.895 -0.230 8.255 1.00 0.43 O ATOM 1058 CB ARG A 72 -0.040 -0.099 10.085 1.00 0.41 C ATOM 1059 CG ARG A 72 -1.051 -0.297 11.216 1.00 0.54 C ATOM 1060 CD ARG A 72 -0.482 0.222 12.549 1.00 0.69 C ATOM 1061 NE ARG A 72 -0.241 1.686 12.540 1.00 0.75 N ATOM 1062 CZ ARG A 72 0.950 2.298 12.846 1.00 0.98 C ATOM 1063 NH1 ARG A 72 2.014 1.558 13.207 1.00 1.38 N ATOM 1064 NH2 ARG A 72 1.065 3.639 12.762 1.00 1.16 N ATOM 0 H ARG A 72 1.378 0.293 8.194 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.732 -1.486 8.534 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.832 -0.719 10.295 1.00 0.41 H new ATOM 0 HB3 ARG A 72 0.294 0.938 10.104 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -1.976 0.229 10.980 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -1.300 -1.354 11.308 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -1.175 -0.023 13.354 1.00 0.69 H new ATOM 0 HD3 ARG A 72 0.453 -0.294 12.765 1.00 0.69 H new ATOM 0 HE ARG A 72 -1.024 2.288 12.286 1.00 0.75 H new ATOM 0 HH11 ARG A 72 1.936 0.542 13.254 1.00 1.38 H new ATOM 0 HH12 ARG A 72 2.898 2.013 13.434 1.00 1.38 H new ATOM 0 HH21 ARG A 72 0.266 4.202 12.471 1.00 1.16 H new ATOM 0 HH22 ARG A 72 1.951 4.090 12.990 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.675 1.626 8.290 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.781 2.536 8.164 1.00 0.42 C ATOM 1080 C GLU A 73 -3.319 2.518 6.733 1.00 0.40 C ATOM 1081 O GLU A 73 -4.505 2.703 6.496 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.258 3.902 8.567 1.00 0.50 C ATOM 1083 CG GLU A 73 -1.607 3.844 9.946 1.00 0.63 C ATOM 1084 CD GLU A 73 -0.653 4.957 10.240 1.00 0.74 C ATOM 1085 OE1 GLU A 73 0.201 5.273 9.366 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -0.692 5.483 11.373 1.00 1.33 O ATOM 0 H GLU A 73 -0.765 2.086 8.291 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.618 2.255 8.804 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.533 4.251 7.831 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -3.076 4.622 8.575 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.392 3.848 10.702 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -1.077 2.896 10.042 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.437 2.235 5.799 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.772 2.168 4.385 1.00 0.43 C ATOM 1095 C LEU A 74 -3.671 0.922 4.133 1.00 0.41 C ATOM 1096 O LEU A 74 -4.690 0.999 3.424 1.00 0.42 O ATOM 1097 CB LEU A 74 -1.435 2.083 3.579 1.00 0.44 C ATOM 1098 CG LEU A 74 -1.437 2.473 2.073 1.00 0.50 C ATOM 1099 CD1 LEU A 74 -0.033 2.389 1.516 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -2.371 1.610 1.245 1.00 1.10 C ATOM 0 H LEU A 74 -1.455 2.042 5.998 1.00 0.40 H new ATOM 0 HA LEU A 74 -3.326 3.050 4.064 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.706 2.718 4.083 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -1.070 1.058 3.653 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.804 3.497 2.010 1.00 0.50 H new ATOM 0 HD11 LEU A 74 -0.043 2.664 0.461 1.00 1.04 H new ATOM 0 HD12 LEU A 74 0.617 3.072 2.063 1.00 1.04 H new ATOM 0 HD13 LEU A 74 0.340 1.370 1.622 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -2.331 1.927 0.203 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -2.064 0.567 1.319 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -3.390 1.715 1.618 1.00 1.10 H new ATOM 1112 N LEU A 75 -3.288 -0.205 4.740 1.00 0.41 N ATOM 1113 CA LEU A 75 -4.001 -1.479 4.563 1.00 0.41 C ATOM 1114 C LEU A 75 -5.444 -1.375 5.047 1.00 0.39 C ATOM 1115 O LEU A 75 -6.395 -1.648 4.286 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.291 -2.613 5.325 1.00 0.46 C ATOM 1117 CG LEU A 75 -3.861 -4.027 5.113 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.660 -4.489 3.675 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -3.225 -5.006 6.086 1.00 0.54 C ATOM 0 H LEU A 75 -2.483 -0.263 5.363 1.00 0.41 H new ATOM 0 HA LEU A 75 -4.001 -1.705 3.497 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -2.241 -2.618 5.033 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -3.325 -2.385 6.390 1.00 0.46 H new ATOM 0 HG LEU A 75 -4.933 -3.994 5.306 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.072 -5.491 3.554 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.169 -3.803 2.998 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.595 -4.504 3.443 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -3.639 -6.001 5.923 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -2.147 -5.030 5.925 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -3.432 -4.690 7.108 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.608 -0.937 6.301 1.00 0.44 N ATOM 1132 CA ASP A 76 -6.936 -0.839 6.926 1.00 0.48 C ATOM 1133 C ASP A 76 -7.847 0.125 6.168 1.00 0.40 C ATOM 1134 O ASP A 76 -9.044 -0.102 6.042 1.00 0.44 O ATOM 1135 CB ASP A 76 -6.830 -0.433 8.400 1.00 0.66 C ATOM 1136 CG ASP A 76 -8.168 -0.450 9.127 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -8.564 -1.520 9.639 1.00 1.08 O ATOM 1138 OD2 ASP A 76 -8.830 0.605 9.224 1.00 1.89 O ATOM 0 H ASP A 76 -4.839 -0.645 6.904 1.00 0.44 H new ATOM 0 HA ASP A 76 -7.385 -1.831 6.877 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -6.140 -1.108 8.907 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -6.402 0.567 8.464 1.00 0.66 H new ATOM 1143 N LEU A 77 -7.255 1.167 5.617 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.976 2.165 4.855 1.00 0.38 C ATOM 1145 C LEU A 77 -8.639 1.548 3.625 1.00 0.33 C ATOM 1146 O LEU A 77 -9.793 1.837 3.320 1.00 0.34 O ATOM 1147 CB LEU A 77 -7.028 3.302 4.433 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.643 4.426 3.599 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -8.728 5.123 4.382 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -6.569 5.414 3.162 1.00 1.24 C ATOM 0 H LEU A 77 -6.253 1.345 5.687 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.760 2.574 5.493 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.599 3.741 5.334 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -6.204 2.868 3.866 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.090 3.994 2.704 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -9.158 5.921 3.777 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -9.506 4.406 4.643 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -8.305 5.546 5.293 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -7.024 6.208 2.569 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -6.092 5.846 4.042 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -5.821 4.896 2.562 1.00 1.24 H new ATOM 1162 N ILE A 78 -7.918 0.685 2.934 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.442 0.065 1.738 1.00 0.32 C ATOM 1164 C ILE A 78 -9.444 -1.016 2.112 1.00 0.29 C ATOM 1165 O ILE A 78 -10.544 -1.073 1.546 1.00 0.33 O ATOM 1166 CB ILE A 78 -7.311 -0.499 0.834 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.393 0.650 0.373 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -7.887 -1.250 -0.370 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.311 0.245 -0.607 1.00 0.63 C ATOM 0 H ILE A 78 -6.971 0.400 3.182 1.00 0.31 H new ATOM 0 HA ILE A 78 -8.954 0.830 1.155 1.00 0.32 H new ATOM 0 HB ILE A 78 -6.725 -1.212 1.414 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -7.007 1.425 -0.085 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -5.922 1.094 1.250 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -7.072 -1.633 -0.984 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.500 -2.081 -0.021 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.500 -0.571 -0.963 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.716 1.119 -0.874 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -4.668 -0.506 -0.149 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -5.770 -0.169 -1.505 1.00 0.63 H new ATOM 1181 N ASN A 79 -9.083 -1.838 3.099 1.00 0.30 N ATOM 1182 CA ASN A 79 -9.958 -2.907 3.584 1.00 0.33 C ATOM 1183 C ASN A 79 -11.273 -2.323 4.085 1.00 0.37 C ATOM 1184 O ASN A 79 -12.356 -2.847 3.799 1.00 0.46 O ATOM 1185 CB ASN A 79 -9.316 -3.718 4.725 1.00 0.42 C ATOM 1186 CG ASN A 79 -8.026 -4.474 4.365 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -7.190 -4.695 5.209 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -7.867 -4.868 3.127 1.00 0.55 N ATOM 0 H ASN A 79 -8.185 -1.783 3.580 1.00 0.30 H new ATOM 0 HA ASN A 79 -10.131 -3.577 2.741 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -9.099 -3.040 5.550 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -10.048 -4.439 5.089 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -7.023 -5.373 2.857 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -8.587 -4.670 2.432 1.00 0.55 H new ATOM 1195 N GLY A 80 -11.167 -1.221 4.803 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.316 -0.544 5.348 1.00 0.46 C ATOM 1197 C GLY A 80 -13.199 0.082 4.294 1.00 0.47 C ATOM 1198 O GLY A 80 -14.414 0.073 4.434 1.00 0.57 O ATOM 0 H GLY A 80 -10.277 -0.773 5.022 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -12.904 -1.253 5.930 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -11.979 0.231 6.036 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.607 0.614 3.218 1.00 0.43 N ATOM 1203 CA ALA A 81 -13.404 1.233 2.165 1.00 0.49 C ATOM 1204 C ALA A 81 -14.219 0.156 1.436 1.00 0.54 C ATOM 1205 O ALA A 81 -15.363 0.377 1.047 1.00 0.68 O ATOM 1206 CB ALA A 81 -12.531 2.016 1.203 1.00 0.49 C ATOM 0 H ALA A 81 -11.600 0.627 3.059 1.00 0.43 H new ATOM 0 HA ALA A 81 -14.094 1.945 2.617 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -13.154 2.465 0.430 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -12.004 2.801 1.746 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.807 1.345 0.741 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.615 -1.013 1.283 1.00 0.48 N ATOM 1213 CA LEU A 82 -14.294 -2.187 0.724 1.00 0.57 C ATOM 1214 C LEU A 82 -15.529 -2.581 1.562 1.00 0.70 C ATOM 1215 O LEU A 82 -16.552 -2.987 1.030 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.321 -3.361 0.665 1.00 0.54 C ATOM 1217 CG LEU A 82 -12.165 -3.232 -0.321 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -11.137 -4.328 -0.075 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -12.689 -3.326 -1.746 1.00 0.63 C ATOM 0 H LEU A 82 -12.642 -1.181 1.540 1.00 0.48 H new ATOM 0 HA LEU A 82 -14.635 -1.933 -0.280 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -12.905 -3.511 1.661 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -13.885 -4.260 0.416 1.00 0.54 H new ATOM 0 HG LEU A 82 -11.687 -2.263 -0.177 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -10.317 -4.224 -0.786 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -10.750 -4.243 0.940 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -11.607 -5.303 -0.203 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -11.859 -3.233 -2.446 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -13.179 -4.289 -1.891 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -13.405 -2.524 -1.924 1.00 0.63 H new ATOM 1231 N ALA A 83 -15.429 -2.408 2.869 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.493 -2.781 3.800 1.00 0.87 C ATOM 1233 C ALA A 83 -17.696 -1.833 3.718 1.00 1.01 C ATOM 1234 O ALA A 83 -18.801 -2.170 4.149 1.00 1.25 O ATOM 1235 CB ALA A 83 -15.950 -2.816 5.210 1.00 0.90 C ATOM 0 H ALA A 83 -14.608 -2.005 3.320 1.00 0.69 H new ATOM 0 HA ALA A 83 -16.846 -3.773 3.517 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -16.747 -3.094 5.900 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -15.144 -3.548 5.272 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -15.567 -1.831 5.477 1.00 0.90 H new ATOM 1241 N GLU A 84 -17.484 -0.663 3.149 1.00 0.95 N ATOM 1242 CA GLU A 84 -18.558 0.325 2.978 1.00 1.11 C ATOM 1243 C GLU A 84 -19.454 -0.087 1.800 1.00 1.18 C ATOM 1244 O GLU A 84 -20.591 0.397 1.640 1.00 1.36 O ATOM 1245 CB GLU A 84 -17.962 1.708 2.704 1.00 1.15 C ATOM 1246 CG GLU A 84 -17.063 2.251 3.807 1.00 1.57 C ATOM 1247 CD GLU A 84 -17.795 2.546 5.101 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -18.464 3.584 5.182 1.00 1.86 O ATOM 1249 OE2 GLU A 84 -17.677 1.773 6.064 1.00 2.49 O ATOM 0 H GLU A 84 -16.577 -0.362 2.792 1.00 0.95 H new ATOM 0 HA GLU A 84 -19.150 0.366 3.892 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -17.389 1.663 1.778 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -18.777 2.413 2.541 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -16.270 1.530 4.005 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -16.583 3.164 3.455 1.00 1.57 H new ATOM 1256 N ALA A 85 -18.933 -0.984 0.988 1.00 1.15 N ATOM 1257 CA ALA A 85 -19.624 -1.477 -0.188 1.00 1.34 C ATOM 1258 C ALA A 85 -19.787 -2.997 -0.097 1.00 1.47 C ATOM 1259 O ALA A 85 -19.876 -3.694 -1.126 1.00 1.86 O ATOM 1260 CB ALA A 85 -18.844 -1.096 -1.439 1.00 1.37 C ATOM 0 H ALA A 85 -18.010 -1.396 1.126 1.00 1.15 H new ATOM 0 HA ALA A 85 -20.614 -1.025 -0.243 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -19.366 -1.468 -2.321 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -18.759 -0.011 -1.498 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -17.848 -1.536 -1.395 1.00 1.37 H new ATOM 1266 N ALA A 86 -19.836 -3.493 1.135 1.00 1.53 N ATOM 1267 CA ALA A 86 -20.002 -4.916 1.398 1.00 1.70 C ATOM 1268 C ALA A 86 -21.395 -5.380 1.001 1.00 2.36 C ATOM 1269 O ALA A 86 -21.531 -5.958 -0.093 1.00 2.86 O ATOM 1270 CB ALA A 86 -19.740 -5.234 2.858 1.00 2.39 C ATOM 1271 OXT ALA A 86 -22.349 -5.145 1.770 1.00 3.03 O ATOM 0 H ALA A 86 -19.762 -2.921 1.976 1.00 1.53 H new ATOM 0 HA ALA A 86 -19.271 -5.453 0.793 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -19.871 -6.303 3.027 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -18.720 -4.948 3.115 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -20.441 -4.680 3.483 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 6.421 12.336 -3.767 1.00 1.19 P HETATM 1279 O26 SXR A 101 7.442 12.699 -4.858 1.00 1.72 O HETATM 1280 O23 SXR A 101 6.374 13.222 -2.496 1.00 1.83 O HETATM 1281 O27 SXR A 101 5.001 12.402 -4.402 1.00 1.31 O HETATM 1282 C28 SXR A 101 4.681 11.635 -5.640 1.00 1.24 C HETATM 1283 C29 SXR A 101 3.688 12.480 -6.442 1.00 1.82 C HETATM 1284 C30 SXR A 101 2.455 12.656 -5.573 1.00 2.42 C HETATM 1285 C31 SXR A 101 4.330 13.852 -6.696 1.00 1.85 C HETATM 1286 C32 SXR A 101 3.316 11.810 -7.856 1.00 2.74 C HETATM 1287 O33 SXR A 101 4.475 11.810 -8.717 1.00 3.00 O HETATM 1288 C34 SXR A 101 2.232 12.649 -8.558 1.00 3.44 C HETATM 1289 O35 SXR A 101 1.035 12.440 -8.389 1.00 3.88 O HETATM 1290 N36 SXR A 101 2.682 13.617 -9.330 1.00 3.90 N HETATM 1291 C37 SXR A 101 1.839 14.566 -10.063 1.00 4.60 C HETATM 1292 C38 SXR A 101 2.253 16.023 -9.778 1.00 4.73 C HETATM 1293 C39 SXR A 101 2.149 16.442 -8.292 1.00 4.02 C HETATM 1294 O40 SXR A 101 2.753 17.446 -7.857 1.00 4.42 O HETATM 1295 N41 SXR A 101 1.414 15.651 -7.520 1.00 3.33 N HETATM 1296 C42 SXR A 101 1.201 15.846 -6.090 1.00 2.88 C HETATM 1297 C43 SXR A 101 -0.172 16.409 -5.799 1.00 2.85 C HETATM 1298 S1 SXR A 101 -1.352 15.523 -6.695 1.00 3.15 S HETATM 1299 C11 SXR A 101 0.703 10.421 -1.480 1.00 2.09 C HETATM 1300 C10 SXR A 101 1.588 9.579 -0.802 1.00 2.05 C HETATM 1301 C9 SXR A 101 1.264 8.233 -0.618 1.00 1.91 C HETATM 1302 C8 SXR A 101 0.063 7.730 -1.118 1.00 2.19 C HETATM 1303 C7 SXR A 101 -0.810 8.571 -1.794 1.00 2.18 C HETATM 1304 C6 SXR A 101 -0.508 9.922 -1.988 1.00 1.95 C HETATM 1305 C5 SXR A 101 -1.460 10.810 -2.723 1.00 2.57 C HETATM 1306 C4 SXR A 101 -0.851 11.528 -3.891 1.00 2.29 C HETATM 1307 C3 SXR A 101 -1.825 11.858 -5.016 1.00 2.88 C HETATM 1308 O3 SXR A 101 -2.885 11.245 -5.131 1.00 3.69 O HETATM 1309 C2 SXR A 101 -1.482 12.938 -5.988 1.00 2.88 C HETATM 1310 C1 SXR A 101 -1.781 14.333 -5.513 1.00 2.84 C