USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 TYR OH : rot 117:sc= -3.75! USER MOD Single : A 16 LYS NZ :NH3+ -119:sc= -1.17! (180deg=-7.46!) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= -0.121 (180deg=-0.473) USER MOD Single : A 21 LYS NZ :NH3+ -143:sc= -2.79! (180deg=-5!) USER MOD Single : A 25 TYR OH : rot 17:sc= -9.48! USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= -0.0118 (180deg=-0.14) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0132 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -9.72! C(o=-9.7!,f=-8.2!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -19.086 8.389 2.599 1.00 1.80 N ATOM 39 CA VAL A 4 -19.646 9.472 1.812 1.00 1.52 C ATOM 40 C VAL A 4 -20.632 8.938 0.773 1.00 1.35 C ATOM 41 O VAL A 4 -21.836 8.863 1.021 1.00 1.75 O ATOM 42 CB VAL A 4 -18.546 10.310 1.117 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.166 11.408 0.265 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.607 10.906 2.155 1.00 1.97 C ATOM 0 HA VAL A 4 -20.178 10.125 2.503 1.00 1.52 H new ATOM 0 HB VAL A 4 -17.972 9.655 0.462 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.376 11.986 -0.215 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -19.803 10.961 -0.498 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -19.763 12.065 0.897 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -16.837 11.493 1.655 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.172 11.548 2.830 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.138 10.104 2.725 1.00 1.97 H new ATOM 54 N PHE A 5 -20.105 8.577 -0.397 1.00 1.32 N ATOM 55 CA PHE A 5 -20.915 8.070 -1.455 1.00 1.88 C ATOM 56 C PHE A 5 -21.554 6.740 -1.004 1.00 1.68 C ATOM 57 O PHE A 5 -22.218 6.678 0.030 1.00 1.78 O ATOM 58 CB PHE A 5 -20.050 7.946 -2.716 1.00 2.50 C ATOM 59 CG PHE A 5 -20.840 7.754 -3.980 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.010 8.463 -4.198 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.407 6.865 -4.951 1.00 3.37 C ATOM 62 CE1 PHE A 5 -22.736 8.289 -5.362 1.00 4.01 C ATOM 63 CE2 PHE A 5 -21.130 6.686 -6.117 1.00 3.96 C ATOM 64 CZ PHE A 5 -22.294 7.400 -6.322 1.00 4.27 C ATOM 0 H PHE A 5 -19.111 8.635 -0.617 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.737 8.743 -1.698 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.438 8.843 -2.814 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.367 7.105 -2.595 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.359 9.160 -3.450 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -19.496 6.306 -4.796 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -23.647 8.847 -5.520 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -20.784 5.989 -6.866 1.00 3.96 H new ATOM 0 HZ PHE A 5 -22.858 7.263 -7.233 1.00 4.27 H new ATOM 74 N GLU A 6 -21.334 5.685 -1.792 1.00 1.60 N ATOM 75 CA GLU A 6 -21.857 4.375 -1.496 1.00 1.52 C ATOM 76 C GLU A 6 -20.804 3.520 -0.795 1.00 1.24 C ATOM 77 O GLU A 6 -21.047 2.924 0.253 1.00 1.24 O ATOM 78 CB GLU A 6 -22.288 3.714 -2.793 1.00 1.66 C ATOM 79 CG GLU A 6 -23.546 4.314 -3.400 1.00 2.10 C ATOM 80 CD GLU A 6 -24.756 4.174 -2.496 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.616 3.587 -1.403 1.00 2.84 O ATOM 82 OE2 GLU A 6 -25.842 4.654 -2.880 1.00 2.75 O ATOM 0 H GLU A 6 -20.786 5.729 -2.651 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.713 4.471 -0.828 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -21.476 3.790 -3.516 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -22.455 2.652 -2.611 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -23.375 5.370 -3.611 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -23.752 3.828 -4.354 1.00 2.10 H new ATOM 89 N TYR A 7 -19.631 3.474 -1.420 1.00 1.11 N ATOM 90 CA TYR A 7 -18.487 2.708 -0.935 1.00 0.94 C ATOM 91 C TYR A 7 -18.885 1.300 -0.490 1.00 0.89 C ATOM 92 O TYR A 7 -18.473 0.835 0.574 1.00 1.24 O ATOM 93 CB TYR A 7 -17.764 3.448 0.190 1.00 1.04 C ATOM 94 CG TYR A 7 -16.355 3.864 -0.183 1.00 0.98 C ATOM 95 CD1 TYR A 7 -15.457 2.948 -0.717 1.00 0.85 C ATOM 96 CD2 TYR A 7 -15.920 5.174 0.001 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.171 3.322 -1.056 1.00 1.02 C ATOM 98 CE2 TYR A 7 -14.629 5.556 -0.344 1.00 1.37 C ATOM 99 CZ TYR A 7 -13.766 4.629 -0.869 1.00 1.27 C ATOM 100 OH TYR A 7 -12.488 5.000 -1.196 1.00 1.49 O ATOM 0 H TYR A 7 -19.446 3.974 -2.289 1.00 1.11 H new ATOM 0 HA TYR A 7 -17.798 2.602 -1.773 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.338 4.334 0.462 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.726 2.809 1.072 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -15.770 1.926 -0.870 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -16.597 5.905 0.418 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -13.485 2.595 -1.466 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -14.308 6.577 -0.199 1.00 1.37 H new ATOM 0 HH TYR A 7 -12.515 5.671 -1.910 1.00 1.49 H new ATOM 110 N ALA A 8 -19.666 0.615 -1.320 1.00 0.77 N ATOM 111 CA ALA A 8 -20.099 -0.743 -1.036 1.00 0.72 C ATOM 112 C ALA A 8 -19.706 -1.620 -2.212 1.00 0.62 C ATOM 113 O ALA A 8 -20.472 -2.474 -2.656 1.00 0.69 O ATOM 114 CB ALA A 8 -21.602 -0.795 -0.795 1.00 0.89 C ATOM 0 H ALA A 8 -20.014 0.987 -2.204 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.617 -1.104 -0.127 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.901 -1.822 -0.585 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.856 -0.161 0.055 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.125 -0.439 -1.682 1.00 0.89 H new ATOM 120 N GLU A 9 -18.516 -1.365 -2.743 1.00 0.57 N ATOM 121 CA GLU A 9 -18.023 -2.070 -3.887 1.00 0.59 C ATOM 122 C GLU A 9 -17.867 -3.551 -3.622 1.00 0.51 C ATOM 123 O GLU A 9 -18.203 -4.374 -4.470 1.00 0.56 O ATOM 124 CB GLU A 9 -16.702 -1.486 -4.354 1.00 0.71 C ATOM 125 CG GLU A 9 -15.746 -1.027 -3.266 1.00 0.64 C ATOM 126 CD GLU A 9 -15.991 0.410 -2.856 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.047 0.692 -2.257 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.111 1.246 -3.113 1.00 1.19 O ATOM 0 H GLU A 9 -17.875 -0.659 -2.381 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.766 -1.950 -4.675 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -16.194 -2.234 -4.963 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -16.914 -0.637 -5.004 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.852 -1.674 -2.395 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.720 -1.132 -3.619 1.00 0.64 H new ATOM 135 N VAL A 10 -17.344 -3.886 -2.450 1.00 0.43 N ATOM 136 CA VAL A 10 -17.138 -5.275 -2.077 1.00 0.42 C ATOM 137 C VAL A 10 -16.434 -6.024 -3.193 1.00 0.46 C ATOM 138 O VAL A 10 -16.754 -7.168 -3.511 1.00 0.53 O ATOM 139 CB VAL A 10 -18.477 -5.925 -1.719 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.350 -6.192 -2.940 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.267 -7.191 -0.900 1.00 1.06 C ATOM 0 H VAL A 10 -17.055 -3.212 -1.741 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.497 -5.319 -1.197 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.020 -5.206 -1.106 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.286 -6.653 -2.624 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.562 -5.251 -3.448 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.827 -6.863 -3.622 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.234 -7.633 -0.659 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.676 -7.903 -1.476 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.741 -6.945 0.022 1.00 1.06 H new ATOM 151 N ASP A 11 -15.463 -5.325 -3.765 1.00 0.45 N ATOM 152 CA ASP A 11 -14.649 -5.843 -4.879 1.00 0.53 C ATOM 153 C ASP A 11 -13.730 -4.760 -5.523 1.00 0.54 C ATOM 154 O ASP A 11 -12.783 -5.098 -6.231 1.00 0.68 O ATOM 155 CB ASP A 11 -15.557 -6.421 -5.971 1.00 0.64 C ATOM 156 CG ASP A 11 -14.781 -7.090 -7.091 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.547 -7.233 -6.953 1.00 1.94 O ATOM 158 OD2 ASP A 11 -15.399 -7.450 -8.114 1.00 1.69 O ATOM 0 H ASP A 11 -15.210 -4.380 -3.476 1.00 0.45 H new ATOM 0 HA ASP A 11 -14.008 -6.615 -4.453 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.238 -7.145 -5.524 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -16.170 -5.622 -6.387 1.00 0.64 H new ATOM 163 N GLU A 12 -14.007 -3.461 -5.284 1.00 0.49 N ATOM 164 CA GLU A 12 -13.194 -2.360 -5.860 1.00 0.54 C ATOM 165 C GLU A 12 -12.716 -1.372 -4.776 1.00 0.50 C ATOM 166 O GLU A 12 -13.177 -0.236 -4.737 1.00 0.60 O ATOM 167 CB GLU A 12 -14.047 -1.586 -6.849 1.00 0.64 C ATOM 168 CG GLU A 12 -14.866 -2.466 -7.778 1.00 1.27 C ATOM 169 CD GLU A 12 -15.670 -1.664 -8.783 1.00 1.74 C ATOM 170 OE1 GLU A 12 -15.056 -0.919 -9.576 1.00 2.23 O ATOM 171 OE2 GLU A 12 -16.913 -1.781 -8.777 1.00 2.26 O ATOM 0 H GLU A 12 -14.782 -3.146 -4.700 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.322 -2.806 -6.339 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.721 -0.931 -6.297 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.400 -0.946 -7.448 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -14.200 -3.145 -8.310 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.543 -3.082 -7.186 1.00 1.27 H new ATOM 178 N ILE A 13 -11.816 -1.821 -3.904 1.00 0.42 N ATOM 179 CA ILE A 13 -11.286 -1.032 -2.780 1.00 0.38 C ATOM 180 C ILE A 13 -12.315 -0.103 -2.106 1.00 0.39 C ATOM 181 O ILE A 13 -12.826 0.827 -2.718 1.00 0.52 O ATOM 182 CB ILE A 13 -10.083 -0.158 -3.139 1.00 0.48 C ATOM 183 CG1 ILE A 13 -9.053 -0.932 -3.967 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.473 0.369 -1.857 1.00 0.95 C ATOM 185 CD1 ILE A 13 -9.537 -1.324 -5.347 1.00 1.56 C ATOM 0 H ILE A 13 -11.423 -2.761 -3.955 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.988 -1.819 -2.088 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.414 0.676 -3.758 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -8.154 -0.324 -4.068 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -8.769 -1.833 -3.424 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.613 0.995 -2.094 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -10.214 0.959 -1.317 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.153 -0.467 -1.236 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -8.749 -1.868 -5.868 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -10.418 -1.959 -5.257 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -9.793 -0.427 -5.911 1.00 1.56 H new ATOM 197 N VAL A 14 -12.549 -0.318 -0.811 1.00 0.33 N ATOM 198 CA VAL A 14 -13.440 0.513 -0.053 1.00 0.37 C ATOM 199 C VAL A 14 -12.625 1.533 0.744 1.00 0.37 C ATOM 200 O VAL A 14 -13.188 2.475 1.302 1.00 0.48 O ATOM 201 CB VAL A 14 -14.376 -0.325 0.885 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.265 0.058 2.367 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.827 -0.187 0.449 1.00 0.51 C ATOM 0 H VAL A 14 -12.121 -1.073 -0.275 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.095 1.038 -0.748 1.00 0.37 H new ATOM 0 HB VAL A 14 -14.040 -1.358 0.790 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.941 -0.563 2.955 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.241 -0.097 2.707 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.534 1.107 2.493 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.463 -0.775 1.111 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.123 0.861 0.497 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.935 -0.548 -0.574 1.00 0.51 H new ATOM 213 N GLU A 15 -11.296 1.340 0.831 1.00 0.28 N ATOM 214 CA GLU A 15 -10.497 2.284 1.618 1.00 0.30 C ATOM 215 C GLU A 15 -9.036 2.391 1.177 1.00 0.31 C ATOM 216 O GLU A 15 -8.661 1.920 0.109 1.00 0.56 O ATOM 217 CB GLU A 15 -10.564 1.924 3.105 1.00 0.33 C ATOM 218 CG GLU A 15 -11.311 2.972 3.916 1.00 0.77 C ATOM 219 CD GLU A 15 -11.306 2.678 5.405 1.00 1.01 C ATOM 220 OE1 GLU A 15 -10.719 1.649 5.806 1.00 1.34 O ATOM 221 OE2 GLU A 15 -11.888 3.474 6.171 1.00 1.44 O ATOM 0 H GLU A 15 -10.778 0.580 0.390 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.940 3.264 1.441 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.056 0.958 3.222 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.553 1.816 3.497 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.860 3.949 3.742 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -12.341 3.030 3.565 1.00 0.77 H new ATOM 228 N LYS A 16 -8.213 3.047 2.012 1.00 0.26 N ATOM 229 CA LYS A 16 -6.795 3.239 1.691 1.00 0.29 C ATOM 230 C LYS A 16 -6.051 3.983 2.804 1.00 0.47 C ATOM 231 O LYS A 16 -6.507 4.012 3.942 1.00 0.82 O ATOM 232 CB LYS A 16 -6.700 4.042 0.399 1.00 0.45 C ATOM 233 CG LYS A 16 -6.876 5.553 0.568 1.00 0.89 C ATOM 234 CD LYS A 16 -7.980 5.919 1.555 1.00 1.44 C ATOM 235 CE LYS A 16 -7.885 7.389 1.933 1.00 2.23 C ATOM 236 NZ LYS A 16 -8.776 7.741 3.072 1.00 3.04 N ATOM 0 H LYS A 16 -8.504 3.448 2.904 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.330 2.259 1.582 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.729 3.852 -0.060 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.457 3.678 -0.295 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -5.935 5.987 0.907 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.101 5.997 -0.401 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -8.955 5.712 1.113 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -7.898 5.301 2.449 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -6.854 7.628 2.194 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -8.145 8.001 1.069 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -9.466 8.456 2.765 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -9.279 6.890 3.395 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -8.206 8.123 3.853 1.00 3.04 H new ATOM 250 N ARG A 17 -4.930 4.626 2.441 1.00 0.44 N ATOM 251 CA ARG A 17 -4.152 5.423 3.377 1.00 0.63 C ATOM 252 C ARG A 17 -3.393 4.537 4.365 1.00 1.08 C ATOM 253 O ARG A 17 -3.990 3.703 5.048 1.00 1.89 O ATOM 254 CB ARG A 17 -5.076 6.427 4.109 1.00 1.24 C ATOM 255 CG ARG A 17 -5.434 6.089 5.557 1.00 2.28 C ATOM 256 CD ARG A 17 -6.523 7.014 6.080 1.00 3.13 C ATOM 257 NE ARG A 17 -6.905 6.697 7.453 1.00 3.73 N ATOM 258 CZ ARG A 17 -7.858 7.342 8.120 1.00 4.40 C ATOM 259 NH1 ARG A 17 -8.525 8.332 7.540 1.00 4.67 N ATOM 260 NH2 ARG A 17 -8.147 6.997 9.367 1.00 5.19 N ATOM 0 H ARG A 17 -4.547 4.603 1.496 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.405 5.986 2.818 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -4.596 7.406 4.095 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -6.001 6.517 3.540 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.770 5.054 5.620 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -4.547 6.175 6.184 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -6.175 8.046 6.031 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -7.399 6.942 5.435 1.00 3.13 H new ATOM 0 HE ARG A 17 -6.414 5.939 7.927 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -8.307 8.600 6.580 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -9.255 8.825 8.054 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -7.638 6.236 9.817 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -8.878 7.493 9.877 1.00 5.19 H new ATOM 274 N GLY A 18 -2.083 4.726 4.451 1.00 1.31 N ATOM 275 CA GLY A 18 -1.294 3.941 5.368 1.00 2.00 C ATOM 276 C GLY A 18 0.003 4.610 5.799 1.00 2.22 C ATOM 277 O GLY A 18 0.058 5.815 6.042 1.00 2.45 O ATOM 0 H GLY A 18 -1.558 5.407 3.903 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -1.892 3.726 6.254 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -1.060 2.984 4.902 1.00 2.00 H new ATOM 281 N LYS A 19 1.031 3.776 5.920 1.00 2.48 N ATOM 282 CA LYS A 19 2.344 4.211 6.359 1.00 2.97 C ATOM 283 C LYS A 19 2.790 5.492 5.664 1.00 2.66 C ATOM 284 O LYS A 19 2.421 5.758 4.518 1.00 2.54 O ATOM 285 CB LYS A 19 3.376 3.114 6.131 1.00 3.46 C ATOM 286 CG LYS A 19 3.600 2.218 7.339 1.00 4.17 C ATOM 287 CD LYS A 19 2.366 1.397 7.677 1.00 4.98 C ATOM 288 CE LYS A 19 2.637 0.450 8.835 1.00 5.96 C ATOM 289 NZ LYS A 19 3.776 -0.466 8.548 1.00 6.54 N ATOM 0 H LYS A 19 0.973 2.779 5.715 1.00 2.48 H new ATOM 0 HA LYS A 19 2.267 4.422 7.426 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.058 2.499 5.289 1.00 3.46 H new ATOM 0 HB3 LYS A 19 4.324 3.573 5.851 1.00 3.46 H new ATOM 0 HG2 LYS A 19 4.438 1.549 7.143 1.00 4.17 H new ATOM 0 HG3 LYS A 19 3.875 2.830 8.198 1.00 4.17 H new ATOM 0 HD2 LYS A 19 1.542 2.063 7.933 1.00 4.98 H new ATOM 0 HD3 LYS A 19 2.055 0.826 6.802 1.00 4.98 H new ATOM 0 HE2 LYS A 19 2.853 1.028 9.734 1.00 5.96 H new ATOM 0 HE3 LYS A 19 1.742 -0.137 9.041 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 3.752 -1.268 9.210 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 3.700 -0.819 7.573 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 4.673 0.049 8.661 1.00 6.54 H new ATOM 303 N GLY A 20 3.603 6.275 6.364 1.00 2.95 N ATOM 304 CA GLY A 20 4.110 7.511 5.803 1.00 3.08 C ATOM 305 C GLY A 20 4.739 7.290 4.443 1.00 2.93 C ATOM 306 O GLY A 20 4.691 8.164 3.577 1.00 3.38 O ATOM 0 H GLY A 20 3.920 6.074 7.312 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.297 8.232 5.716 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.847 7.943 6.480 1.00 3.08 H new ATOM 310 N LYS A 21 5.325 6.112 4.251 1.00 2.71 N ATOM 311 CA LYS A 21 5.955 5.774 2.982 1.00 2.99 C ATOM 312 C LYS A 21 5.430 4.435 2.472 1.00 2.67 C ATOM 313 O LYS A 21 6.201 3.563 2.073 1.00 3.19 O ATOM 314 CB LYS A 21 7.480 5.728 3.121 1.00 3.64 C ATOM 315 CG LYS A 21 8.209 5.588 1.789 1.00 4.42 C ATOM 316 CD LYS A 21 7.890 6.735 0.834 1.00 5.23 C ATOM 317 CE LYS A 21 8.457 8.063 1.318 1.00 5.87 C ATOM 318 NZ LYS A 21 7.719 8.597 2.494 1.00 6.40 N ATOM 0 H LYS A 21 5.376 5.378 4.957 1.00 2.71 H new ATOM 0 HA LYS A 21 5.703 6.551 2.260 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.819 6.637 3.618 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.753 4.892 3.765 1.00 3.64 H new ATOM 0 HG2 LYS A 21 9.284 5.554 1.967 1.00 4.42 H new ATOM 0 HG3 LYS A 21 7.933 4.642 1.323 1.00 4.42 H new ATOM 0 HD2 LYS A 21 8.295 6.507 -0.152 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.809 6.823 0.723 1.00 5.23 H new ATOM 0 HE2 LYS A 21 9.507 7.933 1.579 1.00 5.87 H new ATOM 0 HE3 LYS A 21 8.418 8.790 0.507 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 7.654 9.633 2.422 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 6.762 8.191 2.517 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 8.224 8.341 3.366 1.00 6.40 H new ATOM 332 N ASP A 22 4.108 4.284 2.480 1.00 2.05 N ATOM 333 CA ASP A 22 3.471 3.064 2.011 1.00 1.82 C ATOM 334 C ASP A 22 1.952 3.135 2.186 1.00 1.49 C ATOM 335 O ASP A 22 1.423 3.132 3.297 1.00 1.91 O ATOM 336 CB ASP A 22 4.044 1.837 2.725 1.00 2.35 C ATOM 337 CG ASP A 22 3.338 0.554 2.329 1.00 2.77 C ATOM 338 OD1 ASP A 22 2.109 0.465 2.538 1.00 3.28 O ATOM 339 OD2 ASP A 22 4.011 -0.359 1.809 1.00 3.13 O ATOM 0 H ASP A 22 3.457 4.997 2.809 1.00 2.05 H new ATOM 0 HA ASP A 22 3.683 2.965 0.946 1.00 1.82 H new ATOM 0 HB2 ASP A 22 5.106 1.750 2.495 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.961 1.976 3.803 1.00 2.35 H new ATOM 344 N VAL A 23 1.286 3.191 1.043 1.00 0.98 N ATOM 345 CA VAL A 23 -0.171 3.257 0.947 1.00 0.77 C ATOM 346 C VAL A 23 -0.701 2.006 0.268 1.00 0.57 C ATOM 347 O VAL A 23 0.049 1.270 -0.369 1.00 0.70 O ATOM 348 CB VAL A 23 -0.609 4.454 0.091 1.00 0.90 C ATOM 349 CG1 VAL A 23 -2.090 4.744 0.284 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.229 5.683 0.403 1.00 1.54 C ATOM 0 H VAL A 23 1.750 3.192 0.135 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.562 3.353 1.960 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.448 4.196 -0.956 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -2.377 5.596 -0.332 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.673 3.871 -0.009 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -2.282 4.973 1.332 1.00 1.50 H new ATOM 0 HG21 VAL A 23 -0.102 6.516 -0.217 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.113 5.945 1.455 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.278 5.471 0.195 1.00 1.54 H new ATOM 360 N GLU A 24 -1.997 1.775 0.398 1.00 0.53 N ATOM 361 CA GLU A 24 -2.614 0.625 -0.214 1.00 0.45 C ATOM 362 C GLU A 24 -4.126 0.772 -0.335 1.00 0.44 C ATOM 363 O GLU A 24 -4.768 1.500 0.410 1.00 0.47 O ATOM 364 CB GLU A 24 -2.223 -0.673 0.516 1.00 0.66 C ATOM 365 CG GLU A 24 -1.419 -0.472 1.795 1.00 1.82 C ATOM 366 CD GLU A 24 -1.301 -1.742 2.616 1.00 2.49 C ATOM 367 OE1 GLU A 24 -1.839 -2.782 2.181 1.00 2.95 O ATOM 368 OE2 GLU A 24 -0.671 -1.696 3.693 1.00 3.03 O ATOM 0 H GLU A 24 -2.636 2.372 0.923 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.229 0.561 -1.232 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.132 -1.224 0.758 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.644 -1.296 -0.166 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.421 -0.115 1.540 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -1.891 0.304 2.398 1.00 1.82 H new ATOM 375 N TYR A 25 -4.648 0.074 -1.350 1.00 0.44 N ATOM 376 CA TYR A 25 -6.064 0.104 -1.683 1.00 0.46 C ATOM 377 C TYR A 25 -6.632 -1.287 -1.877 1.00 0.50 C ATOM 378 O TYR A 25 -6.147 -2.058 -2.689 1.00 0.76 O ATOM 379 CB TYR A 25 -6.260 0.965 -2.942 1.00 0.46 C ATOM 380 CG TYR A 25 -5.724 2.325 -2.708 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.374 2.547 -2.612 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.581 3.395 -2.650 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.890 3.825 -2.465 1.00 0.46 C ATOM 384 CE2 TYR A 25 -6.125 4.661 -2.506 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.686 4.803 -2.133 1.00 0.49 C ATOM 386 OH TYR A 25 -4.310 6.171 -2.299 1.00 0.67 O ATOM 0 H TYR A 25 -4.094 -0.526 -1.960 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.611 0.544 -0.849 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -5.753 0.505 -3.791 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.319 1.020 -3.195 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.688 1.714 -2.652 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.645 3.223 -2.721 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.840 4.021 -2.626 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -6.765 5.519 -2.652 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.545 6.228 -2.909 1.00 0.67 H new ATOM 396 N LEU A 26 -7.660 -1.588 -1.081 1.00 0.29 N ATOM 397 CA LEU A 26 -8.336 -2.885 -1.085 1.00 0.30 C ATOM 398 C LEU A 26 -9.049 -3.073 0.251 1.00 0.25 C ATOM 399 O LEU A 26 -8.554 -3.785 1.097 1.00 0.35 O ATOM 400 CB LEU A 26 -7.328 -4.028 -1.263 1.00 0.43 C ATOM 401 CG LEU A 26 -7.039 -4.557 -2.690 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.843 -6.064 -2.655 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.122 -4.194 -3.705 1.00 1.65 C ATOM 0 H LEU A 26 -8.051 -0.929 -0.407 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.044 -2.905 -1.913 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.380 -3.701 -0.835 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.675 -4.870 -0.664 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.125 -4.065 -3.024 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.640 -6.428 -3.662 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -6.002 -6.307 -2.005 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -7.746 -6.540 -2.272 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -7.854 -4.596 -4.682 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -9.075 -4.617 -3.387 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -8.210 -3.110 -3.771 1.00 1.65 H new ATOM 415 N VAL A 27 -10.181 -2.419 0.483 1.00 0.22 N ATOM 416 CA VAL A 27 -10.837 -2.574 1.784 1.00 0.23 C ATOM 417 C VAL A 27 -12.347 -2.800 1.666 1.00 0.22 C ATOM 418 O VAL A 27 -13.120 -2.262 2.448 1.00 0.33 O ATOM 419 CB VAL A 27 -10.602 -1.330 2.644 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.166 -1.515 4.046 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.124 -0.977 2.705 1.00 0.41 C ATOM 0 H VAL A 27 -10.651 -1.801 -0.178 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.396 -3.457 2.246 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.131 -0.501 2.173 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -10.984 -0.615 4.633 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.239 -1.698 3.985 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -10.680 -2.365 4.525 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -8.987 -0.089 3.323 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.569 -1.809 3.138 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.755 -0.779 1.699 1.00 0.41 H new ATOM 431 N ARG A 28 -12.769 -3.549 0.661 1.00 0.17 N ATOM 432 CA ARG A 28 -14.202 -3.756 0.404 1.00 0.23 C ATOM 433 C ARG A 28 -14.662 -5.192 0.264 1.00 0.29 C ATOM 434 O ARG A 28 -15.708 -5.586 0.780 1.00 0.51 O ATOM 435 CB ARG A 28 -14.557 -3.057 -0.915 1.00 0.30 C ATOM 436 CG ARG A 28 -13.371 -2.789 -1.845 1.00 0.32 C ATOM 437 CD ARG A 28 -12.877 -4.016 -2.579 1.00 0.44 C ATOM 438 NE ARG A 28 -11.552 -4.457 -2.131 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.934 -5.537 -2.605 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.471 -6.240 -3.585 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.763 -5.900 -2.114 1.00 1.56 N ATOM 0 H ARG A 28 -12.149 -4.026 0.006 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.701 -3.356 1.287 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.286 -3.668 -1.448 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.042 -2.108 -0.687 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.658 -2.032 -2.575 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.551 -2.373 -1.260 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -13.591 -4.828 -2.439 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.841 -3.804 -3.647 1.00 0.44 H new ATOM 0 HE ARG A 28 -11.077 -3.905 -1.416 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.366 -5.957 -3.985 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.991 -7.066 -3.942 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.330 -5.353 -1.370 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.292 -6.728 -2.479 1.00 1.56 H new ATOM 455 N TRP A 29 -13.908 -5.932 -0.499 1.00 0.30 N ATOM 456 CA TRP A 29 -14.235 -7.284 -0.812 1.00 0.36 C ATOM 457 C TRP A 29 -14.685 -8.138 0.382 1.00 0.37 C ATOM 458 O TRP A 29 -15.880 -8.294 0.638 1.00 0.52 O ATOM 459 CB TRP A 29 -13.096 -7.956 -1.618 1.00 0.44 C ATOM 460 CG TRP A 29 -11.673 -7.903 -1.067 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.625 -8.630 -1.564 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.117 -7.128 0.033 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.481 -8.382 -0.851 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.749 -7.468 0.125 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.619 -6.191 0.952 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -8.900 -6.914 1.079 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.778 -5.651 1.887 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.435 -6.010 1.948 1.00 0.44 C ATOM 0 H TRP A 29 -13.040 -5.605 -0.923 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.123 -7.229 -1.442 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.360 -9.005 -1.750 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.083 -7.504 -2.610 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.691 -9.307 -2.403 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.573 -8.813 -1.023 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.659 -5.900 0.921 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -7.857 -7.190 1.129 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.165 -4.931 2.593 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.802 -5.563 2.700 1.00 0.44 H new ATOM 479 N LYS A 30 -13.724 -8.742 1.041 1.00 0.35 N ATOM 480 CA LYS A 30 -13.981 -9.659 2.148 1.00 0.43 C ATOM 481 C LYS A 30 -14.052 -8.964 3.501 1.00 0.45 C ATOM 482 O LYS A 30 -14.966 -9.208 4.287 1.00 0.84 O ATOM 483 CB LYS A 30 -12.901 -10.741 2.187 1.00 0.52 C ATOM 484 CG LYS A 30 -13.094 -11.753 3.303 1.00 1.24 C ATOM 485 CD LYS A 30 -14.438 -12.456 3.191 1.00 1.88 C ATOM 486 CE LYS A 30 -14.593 -13.148 1.848 1.00 2.53 C ATOM 487 NZ LYS A 30 -13.528 -14.163 1.621 1.00 3.39 N ATOM 0 H LYS A 30 -12.734 -8.616 0.830 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.961 -10.101 1.965 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.889 -11.265 1.231 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -11.927 -10.266 2.303 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -12.292 -12.491 3.269 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -13.024 -11.250 4.268 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -14.535 -13.188 3.992 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -15.241 -11.731 3.323 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -15.570 -13.629 1.798 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -14.562 -12.405 1.051 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -13.744 -14.706 0.761 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -12.611 -13.685 1.508 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -13.484 -14.808 2.436 1.00 3.39 H new ATOM 501 N ASP A 31 -13.046 -8.134 3.771 1.00 0.56 N ATOM 502 CA ASP A 31 -12.917 -7.410 5.040 1.00 0.58 C ATOM 503 C ASP A 31 -14.256 -7.114 5.715 1.00 0.89 C ATOM 504 O ASP A 31 -15.250 -6.802 5.060 1.00 1.45 O ATOM 505 CB ASP A 31 -12.166 -6.102 4.820 1.00 0.73 C ATOM 506 CG ASP A 31 -13.003 -5.074 4.080 1.00 1.49 C ATOM 507 OD1 ASP A 31 -13.420 -5.360 2.938 1.00 2.14 O ATOM 508 OD2 ASP A 31 -13.239 -3.984 4.642 1.00 2.01 O ATOM 0 H ASP A 31 -12.291 -7.942 3.113 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.362 -8.068 5.709 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -11.862 -5.694 5.784 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.255 -6.299 4.256 1.00 0.73 H new ATOM 513 N GLY A 32 -14.243 -7.194 7.038 1.00 1.01 N ATOM 514 CA GLY A 32 -15.420 -6.919 7.833 1.00 1.34 C ATOM 515 C GLY A 32 -15.024 -6.446 9.215 1.00 1.55 C ATOM 516 O GLY A 32 -15.430 -5.370 9.657 1.00 1.78 O ATOM 0 H GLY A 32 -13.420 -7.450 7.583 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.029 -6.160 7.342 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.032 -7.817 7.911 1.00 1.34 H new ATOM 520 N GLY A 33 -14.194 -7.243 9.879 1.00 1.72 N ATOM 521 CA GLY A 33 -13.708 -6.884 11.194 1.00 2.06 C ATOM 522 C GLY A 33 -12.390 -6.133 11.107 1.00 1.90 C ATOM 523 O GLY A 33 -12.158 -5.175 11.845 1.00 2.08 O ATOM 0 H GLY A 33 -13.849 -8.135 9.526 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -14.449 -6.266 11.702 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -13.578 -7.784 11.795 1.00 2.06 H new ATOM 527 N ASP A 34 -11.526 -6.588 10.198 1.00 1.71 N ATOM 528 CA ASP A 34 -10.212 -5.979 9.998 1.00 1.59 C ATOM 529 C ASP A 34 -9.929 -5.768 8.509 1.00 1.24 C ATOM 530 O ASP A 34 -10.417 -6.521 7.666 1.00 1.42 O ATOM 531 CB ASP A 34 -9.118 -6.848 10.619 1.00 1.74 C ATOM 532 CG ASP A 34 -9.301 -7.036 12.112 1.00 2.18 C ATOM 533 OD1 ASP A 34 -10.351 -7.574 12.519 1.00 2.53 O ATOM 534 OD2 ASP A 34 -8.394 -6.643 12.876 1.00 2.74 O ATOM 0 H ASP A 34 -11.715 -7.381 9.586 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.214 -5.007 10.491 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.113 -7.823 10.132 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.146 -6.392 10.430 1.00 1.74 H new ATOM 539 N CYS A 35 -9.142 -4.740 8.194 1.00 1.02 N ATOM 540 CA CYS A 35 -8.798 -4.433 6.803 1.00 0.90 C ATOM 541 C CYS A 35 -7.695 -5.359 6.277 1.00 0.76 C ATOM 542 O CYS A 35 -6.685 -5.577 6.944 1.00 0.96 O ATOM 543 CB CYS A 35 -8.353 -2.972 6.685 1.00 1.24 C ATOM 544 SG CYS A 35 -9.607 -1.773 7.191 1.00 1.85 S ATOM 0 H CYS A 35 -8.731 -4.106 8.880 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.688 -4.594 6.195 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.460 -2.826 7.293 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.071 -2.772 5.651 1.00 1.24 H new ATOM 0 HG CYS A 35 -9.135 -0.569 7.057 1.00 1.85 H new ATOM 550 N GLU A 36 -7.899 -5.892 5.069 1.00 0.54 N ATOM 551 CA GLU A 36 -6.921 -6.791 4.441 1.00 0.50 C ATOM 552 C GLU A 36 -6.288 -6.151 3.204 1.00 0.41 C ATOM 553 O GLU A 36 -5.617 -6.821 2.420 1.00 0.54 O ATOM 554 CB GLU A 36 -7.599 -8.082 3.991 1.00 0.53 C ATOM 555 CG GLU A 36 -8.811 -8.485 4.818 1.00 0.65 C ATOM 556 CD GLU A 36 -8.463 -8.814 6.256 1.00 1.34 C ATOM 557 OE1 GLU A 36 -7.924 -7.931 6.956 1.00 2.09 O ATOM 558 OE2 GLU A 36 -8.734 -9.954 6.684 1.00 1.76 O ATOM 0 H GLU A 36 -8.731 -5.718 4.505 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.153 -6.994 5.187 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.906 -7.972 2.951 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -6.869 -8.890 4.024 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.540 -7.675 4.803 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.287 -9.351 4.358 1.00 0.65 H new ATOM 565 N TRP A 37 -6.536 -4.871 3.025 1.00 0.43 N ATOM 566 CA TRP A 37 -6.039 -4.123 1.883 1.00 0.45 C ATOM 567 C TRP A 37 -4.537 -4.306 1.668 1.00 0.52 C ATOM 568 O TRP A 37 -3.747 -4.221 2.608 1.00 0.93 O ATOM 569 CB TRP A 37 -6.411 -2.665 2.086 1.00 0.82 C ATOM 570 CG TRP A 37 -5.480 -1.872 2.942 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.717 -0.847 2.511 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.209 -2.016 4.348 1.00 0.85 C ATOM 573 NE1 TRP A 37 -3.995 -0.318 3.551 1.00 1.38 N ATOM 574 CE2 TRP A 37 -4.274 -1.027 4.687 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.658 -2.873 5.354 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -3.787 -0.876 5.980 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -5.171 -2.721 6.635 1.00 1.44 C ATOM 578 CH2 TRP A 37 -4.244 -1.730 6.936 1.00 1.83 C ATOM 0 H TRP A 37 -7.093 -4.313 3.672 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.502 -4.504 0.972 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.474 -2.186 1.109 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.407 -2.621 2.527 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.680 -0.493 1.491 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.355 0.474 3.487 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -6.379 -3.646 5.132 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -3.069 -0.105 6.218 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -5.515 -3.382 7.417 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -3.879 -1.636 7.948 1.00 1.83 H new ATOM 589 N VAL A 38 -4.161 -4.574 0.415 1.00 0.44 N ATOM 590 CA VAL A 38 -2.771 -4.790 0.052 1.00 0.55 C ATOM 591 C VAL A 38 -2.175 -3.573 -0.666 1.00 0.56 C ATOM 592 O VAL A 38 -2.914 -2.688 -1.091 1.00 1.64 O ATOM 593 CB VAL A 38 -2.626 -6.026 -0.847 1.00 0.99 C ATOM 594 CG1 VAL A 38 -2.990 -7.290 -0.083 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.480 -5.889 -2.098 1.00 1.37 C ATOM 0 H VAL A 38 -4.812 -4.646 -0.367 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.224 -4.949 0.981 1.00 0.55 H new ATOM 0 HB VAL A 38 -1.583 -6.101 -1.156 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.881 -8.155 -0.737 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -2.328 -7.399 0.776 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -4.022 -7.223 0.261 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.361 -6.777 -2.719 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -4.527 -5.783 -1.814 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -3.165 -5.009 -2.659 1.00 1.37 H new ATOM 605 N LYS A 39 -0.832 -3.555 -0.780 1.00 0.48 N ATOM 606 CA LYS A 39 -0.068 -2.465 -1.430 1.00 0.37 C ATOM 607 C LYS A 39 -0.900 -1.667 -2.433 1.00 0.42 C ATOM 608 O LYS A 39 -1.737 -2.215 -3.144 1.00 1.01 O ATOM 609 CB LYS A 39 1.188 -3.015 -2.109 1.00 0.93 C ATOM 610 CG LYS A 39 2.189 -3.618 -1.137 1.00 1.70 C ATOM 611 CD LYS A 39 3.467 -4.040 -1.842 1.00 2.26 C ATOM 612 CE LYS A 39 3.197 -5.072 -2.924 1.00 2.93 C ATOM 613 NZ LYS A 39 4.445 -5.476 -3.628 1.00 3.46 N ATOM 0 H LYS A 39 -0.239 -4.303 -0.421 1.00 0.48 H new ATOM 0 HA LYS A 39 0.220 -1.776 -0.635 1.00 0.37 H new ATOM 0 HB2 LYS A 39 0.896 -3.774 -2.835 1.00 0.93 H new ATOM 0 HB3 LYS A 39 1.672 -2.212 -2.665 1.00 0.93 H new ATOM 0 HG2 LYS A 39 2.425 -2.892 -0.359 1.00 1.70 H new ATOM 0 HG3 LYS A 39 1.743 -4.481 -0.643 1.00 1.70 H new ATOM 0 HD2 LYS A 39 3.945 -3.166 -2.284 1.00 2.26 H new ATOM 0 HD3 LYS A 39 4.166 -4.451 -1.113 1.00 2.26 H new ATOM 0 HE2 LYS A 39 2.730 -5.951 -2.479 1.00 2.93 H new ATOM 0 HE3 LYS A 39 2.488 -4.665 -3.645 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 4.219 -6.181 -4.358 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 4.878 -4.642 -4.074 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 5.112 -5.888 -2.944 1.00 3.46 H new ATOM 627 N GLY A 40 -0.677 -0.356 -2.449 1.00 0.34 N ATOM 628 CA GLY A 40 -1.425 0.526 -3.330 1.00 0.25 C ATOM 629 C GLY A 40 -0.811 0.664 -4.698 1.00 0.40 C ATOM 630 O GLY A 40 -1.503 0.616 -5.712 1.00 0.49 O ATOM 0 H GLY A 40 0.013 0.114 -1.864 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.442 0.148 -3.433 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.496 1.512 -2.870 1.00 0.25 H new ATOM 634 N VAL A 41 0.501 0.876 -4.716 1.00 0.54 N ATOM 635 CA VAL A 41 1.248 1.060 -5.956 1.00 0.73 C ATOM 636 C VAL A 41 0.749 0.123 -7.055 1.00 0.78 C ATOM 637 O VAL A 41 0.455 0.563 -8.167 1.00 0.95 O ATOM 638 CB VAL A 41 2.756 0.855 -5.706 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.544 0.842 -7.012 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.285 1.938 -4.778 1.00 1.53 C ATOM 0 H VAL A 41 1.075 0.925 -3.874 1.00 0.54 H new ATOM 0 HA VAL A 41 1.085 2.082 -6.299 1.00 0.73 H new ATOM 0 HB VAL A 41 2.888 -0.117 -5.231 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.602 0.696 -6.797 1.00 1.46 H new ATOM 0 HG12 VAL A 41 3.186 0.030 -7.645 1.00 1.46 H new ATOM 0 HG13 VAL A 41 3.407 1.792 -7.529 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.351 1.783 -4.608 1.00 1.53 H new ATOM 0 HG22 VAL A 41 3.128 2.916 -5.233 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.756 1.892 -3.826 1.00 1.53 H new ATOM 650 N HIS A 42 0.623 -1.157 -6.734 1.00 0.68 N ATOM 651 CA HIS A 42 0.120 -2.117 -7.707 1.00 0.76 C ATOM 652 C HIS A 42 -1.409 -2.080 -7.749 1.00 0.71 C ATOM 653 O HIS A 42 -2.017 -2.432 -8.760 1.00 0.84 O ATOM 654 CB HIS A 42 0.633 -3.538 -7.442 1.00 0.78 C ATOM 655 CG HIS A 42 0.138 -4.156 -6.178 1.00 1.62 C ATOM 656 ND1 HIS A 42 0.129 -5.517 -5.972 1.00 2.42 N ATOM 657 CD2 HIS A 42 -0.362 -3.603 -5.055 1.00 2.23 C ATOM 658 CE1 HIS A 42 -0.363 -5.772 -4.777 1.00 3.43 C ATOM 659 NE2 HIS A 42 -0.670 -4.628 -4.199 1.00 3.33 N ATOM 0 H HIS A 42 0.858 -1.551 -5.823 1.00 0.68 H new ATOM 0 HA HIS A 42 0.504 -1.825 -8.684 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.345 -4.175 -8.278 1.00 0.78 H new ATOM 0 HB3 HIS A 42 1.723 -3.517 -7.417 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -0.495 -2.548 -4.865 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -0.493 -6.753 -4.344 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -1.071 -4.523 -3.267 1.00 3.33 H new ATOM 668 N VAL A 43 -2.027 -1.629 -6.653 1.00 0.57 N ATOM 669 CA VAL A 43 -3.483 -1.521 -6.584 1.00 0.58 C ATOM 670 C VAL A 43 -3.941 -0.083 -6.849 1.00 0.56 C ATOM 671 O VAL A 43 -4.865 0.413 -6.206 1.00 0.55 O ATOM 672 CB VAL A 43 -4.055 -1.998 -5.222 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.575 -1.962 -5.266 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.584 -3.410 -4.913 1.00 0.56 C ATOM 0 H VAL A 43 -1.542 -1.334 -5.806 1.00 0.57 H new ATOM 0 HA VAL A 43 -3.872 -2.180 -7.361 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.697 -1.331 -4.438 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -5.975 -2.297 -4.309 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.909 -0.943 -5.462 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -5.932 -2.620 -6.059 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.994 -3.729 -3.955 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.924 -4.087 -5.697 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.495 -3.428 -4.866 1.00 0.56 H new ATOM 684 N ALA A 44 -3.296 0.580 -7.807 1.00 0.62 N ATOM 685 CA ALA A 44 -3.656 1.952 -8.157 1.00 0.63 C ATOM 686 C ALA A 44 -3.620 2.866 -6.939 1.00 0.50 C ATOM 687 O ALA A 44 -4.644 3.415 -6.534 1.00 0.51 O ATOM 688 CB ALA A 44 -5.032 1.982 -8.802 1.00 0.75 C ATOM 0 H ALA A 44 -2.526 0.192 -8.352 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.919 2.322 -8.870 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.291 3.009 -9.059 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.024 1.373 -9.706 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.770 1.586 -8.104 1.00 0.75 H new ATOM 694 N GLU A 45 -2.437 3.024 -6.354 1.00 0.46 N ATOM 695 CA GLU A 45 -2.286 3.872 -5.178 1.00 0.37 C ATOM 696 C GLU A 45 -2.765 5.290 -5.454 1.00 0.35 C ATOM 697 O GLU A 45 -3.583 5.832 -4.716 1.00 0.39 O ATOM 698 CB GLU A 45 -0.824 3.938 -4.726 1.00 0.48 C ATOM 699 CG GLU A 45 -0.588 4.888 -3.565 1.00 0.57 C ATOM 700 CD GLU A 45 0.886 5.061 -3.248 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.624 5.576 -4.113 1.00 1.28 O ATOM 702 OE2 GLU A 45 1.299 4.689 -2.131 1.00 1.21 O ATOM 0 H GLU A 45 -1.576 2.580 -6.672 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.895 3.426 -4.391 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.496 2.939 -4.439 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.206 4.247 -5.569 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -1.022 5.860 -3.800 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.105 4.513 -2.682 1.00 0.57 H new ATOM 709 N ASP A 46 -2.229 5.897 -6.512 1.00 0.38 N ATOM 710 CA ASP A 46 -2.581 7.268 -6.869 1.00 0.43 C ATOM 711 C ASP A 46 -3.849 7.331 -7.725 1.00 0.45 C ATOM 712 O ASP A 46 -4.047 8.281 -8.481 1.00 0.67 O ATOM 713 CB ASP A 46 -1.411 7.926 -7.609 1.00 0.57 C ATOM 714 CG ASP A 46 -1.473 9.446 -7.586 1.00 1.40 C ATOM 715 OD1 ASP A 46 -2.440 10.003 -8.147 1.00 2.14 O ATOM 716 OD2 ASP A 46 -0.562 10.075 -7.012 1.00 2.07 O ATOM 0 H ASP A 46 -1.550 5.460 -7.136 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.785 7.811 -5.946 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -0.474 7.599 -7.159 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.404 7.584 -8.644 1.00 0.57 H new ATOM 721 N VAL A 47 -4.716 6.331 -7.603 1.00 0.35 N ATOM 722 CA VAL A 47 -5.952 6.317 -8.367 1.00 0.41 C ATOM 723 C VAL A 47 -7.149 6.317 -7.440 1.00 0.41 C ATOM 724 O VAL A 47 -8.119 7.046 -7.658 1.00 0.51 O ATOM 725 CB VAL A 47 -6.024 5.083 -9.284 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.321 5.079 -10.079 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.820 5.036 -10.215 1.00 0.56 C ATOM 0 H VAL A 47 -4.585 5.528 -6.988 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.967 7.216 -8.983 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.006 4.190 -8.659 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.352 4.198 -10.721 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.168 5.058 -9.393 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.374 5.978 -10.693 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.889 4.157 -10.855 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.802 5.934 -10.833 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.905 4.984 -9.625 1.00 0.56 H new ATOM 737 N ALA A 48 -7.078 5.504 -6.399 1.00 0.38 N ATOM 738 CA ALA A 48 -8.159 5.423 -5.438 1.00 0.44 C ATOM 739 C ALA A 48 -7.941 6.401 -4.285 1.00 0.39 C ATOM 740 O ALA A 48 -8.879 6.740 -3.564 1.00 0.46 O ATOM 741 CB ALA A 48 -8.307 3.999 -4.935 1.00 0.52 C ATOM 0 H ALA A 48 -6.285 4.894 -6.200 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.087 5.707 -5.934 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -9.123 3.951 -4.213 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.525 3.338 -5.774 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.380 3.684 -4.456 1.00 0.52 H new ATOM 747 N LYS A 49 -6.697 6.854 -4.114 1.00 0.35 N ATOM 748 CA LYS A 49 -6.372 7.790 -3.045 1.00 0.41 C ATOM 749 C LYS A 49 -7.278 9.002 -3.106 1.00 0.43 C ATOM 750 O LYS A 49 -7.908 9.363 -2.124 1.00 0.59 O ATOM 751 CB LYS A 49 -4.895 8.227 -3.125 1.00 0.49 C ATOM 752 CG LYS A 49 -4.587 9.311 -4.149 1.00 1.19 C ATOM 753 CD LYS A 49 -3.113 9.683 -4.133 1.00 1.51 C ATOM 754 CE LYS A 49 -2.706 10.285 -2.800 1.00 1.95 C ATOM 755 NZ LYS A 49 -1.269 10.675 -2.781 1.00 2.65 N ATOM 0 H LYS A 49 -5.906 6.588 -4.700 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.529 7.281 -2.094 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.585 8.582 -2.142 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.287 7.352 -3.354 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.866 8.964 -5.144 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.190 10.195 -3.939 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.511 8.797 -4.332 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.907 10.394 -4.933 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.322 11.160 -2.594 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.897 9.566 -2.004 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -1.032 11.082 -1.854 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -0.679 9.836 -2.952 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -1.091 11.381 -3.524 1.00 2.65 H new ATOM 769 N ASP A 50 -7.334 9.624 -4.265 1.00 0.41 N ATOM 770 CA ASP A 50 -8.146 10.807 -4.454 1.00 0.50 C ATOM 771 C ASP A 50 -9.623 10.534 -4.230 1.00 0.51 C ATOM 772 O ASP A 50 -10.370 11.413 -3.796 1.00 0.68 O ATOM 773 CB ASP A 50 -7.900 11.375 -5.847 1.00 0.58 C ATOM 774 CG ASP A 50 -6.594 12.139 -5.939 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.434 13.132 -5.199 1.00 1.69 O ATOM 776 OD2 ASP A 50 -5.730 11.743 -6.749 1.00 1.96 O ATOM 0 H ASP A 50 -6.823 9.327 -5.096 1.00 0.41 H new ATOM 0 HA ASP A 50 -7.851 11.542 -3.705 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -7.893 10.561 -6.572 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.724 12.036 -6.117 1.00 0.58 H new ATOM 781 N TYR A 51 -10.037 9.324 -4.534 1.00 0.51 N ATOM 782 CA TYR A 51 -11.424 8.930 -4.375 1.00 0.57 C ATOM 783 C TYR A 51 -11.862 8.928 -2.919 1.00 0.52 C ATOM 784 O TYR A 51 -12.884 9.509 -2.555 1.00 0.58 O ATOM 785 CB TYR A 51 -11.603 7.531 -4.904 1.00 0.66 C ATOM 786 CG TYR A 51 -12.999 6.980 -4.691 1.00 0.68 C ATOM 787 CD1 TYR A 51 -14.110 7.624 -5.224 1.00 1.08 C ATOM 788 CD2 TYR A 51 -13.208 5.835 -3.933 1.00 0.72 C ATOM 789 CE1 TYR A 51 -15.386 7.139 -5.014 1.00 1.16 C ATOM 790 CE2 TYR A 51 -14.482 5.343 -3.723 1.00 0.78 C ATOM 791 CZ TYR A 51 -15.566 5.997 -4.265 1.00 0.86 C ATOM 792 OH TYR A 51 -16.837 5.510 -4.053 1.00 0.99 O ATOM 0 H TYR A 51 -9.429 8.589 -4.896 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.028 9.654 -4.921 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.376 7.522 -5.970 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.883 6.872 -4.419 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.973 8.519 -5.813 1.00 1.08 H new ATOM 0 HD2 TYR A 51 -12.362 5.321 -3.501 1.00 0.72 H new ATOM 0 HE1 TYR A 51 -16.238 7.652 -5.435 1.00 1.16 H new ATOM 0 HE2 TYR A 51 -14.627 4.448 -3.136 1.00 0.78 H new ATOM 0 HH TYR A 51 -16.789 4.698 -3.506 1.00 0.99 H new ATOM 802 N GLU A 52 -11.109 8.203 -2.112 1.00 0.49 N ATOM 803 CA GLU A 52 -11.429 8.034 -0.704 1.00 0.58 C ATOM 804 C GLU A 52 -10.968 9.217 0.121 1.00 0.57 C ATOM 805 O GLU A 52 -11.769 9.914 0.744 1.00 0.66 O ATOM 806 CB GLU A 52 -10.741 6.775 -0.191 1.00 0.78 C ATOM 807 CG GLU A 52 -11.455 6.098 0.969 1.00 1.39 C ATOM 808 CD GLU A 52 -11.328 6.849 2.279 1.00 2.19 C ATOM 809 OE1 GLU A 52 -11.754 8.019 2.339 1.00 2.76 O ATOM 810 OE2 GLU A 52 -10.809 6.261 3.250 1.00 2.81 O ATOM 0 H GLU A 52 -10.263 7.717 -2.410 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.512 7.955 -0.608 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -10.652 6.064 -1.012 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -9.728 7.030 0.121 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.511 5.991 0.722 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -11.053 5.093 1.095 1.00 1.39 H new ATOM 817 N ASP A 53 -9.651 9.398 0.128 1.00 0.57 N ATOM 818 CA ASP A 53 -8.977 10.460 0.880 1.00 0.66 C ATOM 819 C ASP A 53 -9.864 11.702 1.040 1.00 0.78 C ATOM 820 O ASP A 53 -9.939 12.292 2.117 1.00 0.99 O ATOM 821 CB ASP A 53 -7.659 10.806 0.170 1.00 0.69 C ATOM 822 CG ASP A 53 -7.843 11.769 -0.993 1.00 1.27 C ATOM 823 OD1 ASP A 53 -8.785 11.569 -1.787 1.00 2.12 O ATOM 824 OD2 ASP A 53 -7.046 12.724 -1.105 1.00 1.61 O ATOM 0 H ASP A 53 -9.009 8.803 -0.396 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.769 10.101 1.888 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -6.969 11.244 0.891 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.198 9.888 -0.195 1.00 0.69 H new ATOM 829 N GLY A 54 -10.545 12.071 -0.040 1.00 0.76 N ATOM 830 CA GLY A 54 -11.435 13.217 -0.003 1.00 0.99 C ATOM 831 C GLY A 54 -12.817 12.849 0.504 1.00 1.06 C ATOM 832 O GLY A 54 -13.372 13.532 1.366 1.00 1.27 O ATOM 0 H GLY A 54 -10.496 11.596 -0.941 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.007 13.987 0.638 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.518 13.644 -1.002 1.00 0.99 H new ATOM 836 N LEU A 55 -13.372 11.764 -0.031 1.00 0.96 N ATOM 837 CA LEU A 55 -14.697 11.296 0.366 1.00 1.08 C ATOM 838 C LEU A 55 -14.711 10.849 1.827 1.00 1.17 C ATOM 839 O LEU A 55 -15.036 11.634 2.718 1.00 1.46 O ATOM 840 CB LEU A 55 -15.150 10.156 -0.550 1.00 1.14 C ATOM 841 CG LEU A 55 -15.396 10.562 -2.004 1.00 1.50 C ATOM 842 CD1 LEU A 55 -15.778 9.350 -2.838 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.478 11.628 -2.083 1.00 2.04 C ATOM 0 H LEU A 55 -12.922 11.190 -0.744 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.395 12.127 0.266 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.395 9.370 -0.530 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.067 9.727 -0.147 1.00 1.14 H new ATOM 0 HG LEU A 55 -14.473 10.979 -2.407 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -15.949 9.658 -3.870 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -14.971 8.618 -2.807 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -16.688 8.904 -2.436 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.640 11.905 -3.125 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -17.405 11.238 -1.663 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.165 12.506 -1.518 1.00 2.04 H new ATOM 855 N GLU A 56 -14.360 9.590 2.071 1.00 1.14 N ATOM 856 CA GLU A 56 -14.340 9.053 3.429 1.00 1.35 C ATOM 857 C GLU A 56 -13.063 9.455 4.168 1.00 1.40 C ATOM 858 O GLU A 56 -12.355 8.604 4.703 1.00 1.53 O ATOM 859 CB GLU A 56 -14.465 7.528 3.405 1.00 1.50 C ATOM 860 CG GLU A 56 -15.780 7.035 2.838 1.00 2.03 C ATOM 861 CD GLU A 56 -15.910 5.526 2.899 1.00 2.47 C ATOM 862 OE1 GLU A 56 -14.968 4.869 3.387 1.00 2.88 O ATOM 863 OE2 GLU A 56 -16.955 5.002 2.458 1.00 2.96 O ATOM 0 H GLU A 56 -14.086 8.924 1.349 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.192 9.475 3.962 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -13.647 7.114 2.815 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -14.351 7.147 4.420 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -16.603 7.490 3.390 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -15.871 7.363 1.802 1.00 2.03 H new ATOM 870 N TYR A 57 -12.773 10.754 4.193 1.00 1.40 N ATOM 871 CA TYR A 57 -11.582 11.256 4.866 1.00 1.54 C ATOM 872 C TYR A 57 -11.546 10.803 6.322 1.00 1.86 C ATOM 873 O TYR A 57 -10.550 11.109 7.012 1.00 2.28 O ATOM 874 CB TYR A 57 -11.539 12.784 4.793 1.00 1.67 C ATOM 875 CG TYR A 57 -10.388 13.395 5.561 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.116 12.839 5.503 1.00 2.75 C ATOM 877 CD2 TYR A 57 -10.574 14.528 6.341 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.061 13.398 6.201 1.00 3.60 C ATOM 879 CE2 TYR A 57 -9.524 15.092 7.042 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.273 14.513 6.980 1.00 3.70 C ATOM 881 OH TYR A 57 -7.224 15.084 7.663 1.00 4.67 O ATOM 882 OXT TYR A 57 -12.514 10.147 6.760 1.00 2.26 O ATOM 0 H TYR A 57 -13.346 11.475 3.755 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.708 10.848 4.358 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.470 13.088 3.748 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.476 13.184 5.180 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -8.949 11.956 4.903 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.555 14.976 6.401 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.075 12.962 6.135 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -9.682 15.981 7.635 1.00 3.06 H new ATOM 0 HH TYR A 57 -7.545 15.863 8.163 1.00 4.67 H new