USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 630 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot 83:sc= 2.38 USER MOD Set 1.2: A 40 TYR OH : rot 36:sc= 1.67 USER MOD Set 1.3: A 48 THR OG1 : rot -49:sc= 1.28 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= -0.0995 (180deg=-0.153) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -70:sc= 1.12 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0265 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -119:sc= 0.0332 USER MOD Single : A 27 SER OG : rot -107:sc= 0.889 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -110:sc= -2.9! (180deg=-4.49!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 30:sc= 0.614 USER MOD Single : A 59 SER OG : rot 180:sc= 0.0705 USER MOD Single : A 70 THR OG1 : rot -49:sc= -0.581 USER MOD Single : A 79 ASN : amide:sc= -0.0934! C(o=-0.093!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.591 12.180 0.418 1.00 5.55 N ATOM 2 CA MET A 1 -13.486 11.624 1.201 1.00 4.81 C ATOM 3 C MET A 1 -13.082 10.241 0.664 1.00 4.08 C ATOM 4 O MET A 1 -12.116 9.634 1.149 1.00 4.33 O ATOM 5 CB MET A 1 -13.868 11.489 2.685 1.00 5.00 C ATOM 6 CG MET A 1 -14.271 12.783 3.372 1.00 5.78 C ATOM 7 SD MET A 1 -12.964 14.021 3.372 1.00 6.34 S ATOM 8 CE MET A 1 -13.765 15.338 4.293 1.00 6.63 C ATOM 0 H1 MET A 1 -14.793 13.148 0.741 1.00 5.55 H new ATOM 0 H2 MET A 1 -14.329 12.199 -0.588 1.00 5.55 H new ATOM 0 H3 MET A 1 -15.438 11.589 0.544 1.00 5.55 H new ATOM 0 HA MET A 1 -12.646 12.313 1.110 1.00 4.81 H new ATOM 0 HB2 MET A 1 -14.692 10.781 2.768 1.00 5.00 H new ATOM 0 HB3 MET A 1 -13.023 11.059 3.223 1.00 5.00 H new ATOM 0 HG2 MET A 1 -15.151 13.192 2.875 1.00 5.78 H new ATOM 0 HG3 MET A 1 -14.558 12.567 4.401 1.00 5.78 H new ATOM 0 HE1 MET A 1 -13.085 16.185 4.383 1.00 6.63 H new ATOM 0 HE2 MET A 1 -14.668 15.652 3.769 1.00 6.63 H new ATOM 0 HE3 MET A 1 -14.029 14.978 5.287 1.00 6.63 H new ATOM 20 N ALA A 2 -13.813 9.720 -0.325 1.00 3.63 N ATOM 21 CA ALA A 2 -13.493 8.410 -0.876 1.00 3.34 C ATOM 22 C ALA A 2 -12.557 8.538 -2.068 1.00 2.29 C ATOM 23 O ALA A 2 -12.980 8.525 -3.231 1.00 2.60 O ATOM 24 CB ALA A 2 -14.747 7.627 -1.235 1.00 4.09 C ATOM 0 H ALA A 2 -14.617 10.180 -0.752 1.00 3.63 H new ATOM 0 HA ALA A 2 -12.976 7.844 -0.101 1.00 3.34 H new ATOM 0 HB1 ALA A 2 -14.465 6.656 -1.643 1.00 4.09 H new ATOM 0 HB2 ALA A 2 -15.354 7.483 -0.341 1.00 4.09 H new ATOM 0 HB3 ALA A 2 -15.321 8.180 -1.979 1.00 4.09 H new ATOM 30 N THR A 3 -11.311 8.723 -1.764 1.00 1.66 N ATOM 31 CA THR A 3 -10.282 8.888 -2.740 1.00 1.24 C ATOM 32 C THR A 3 -9.479 7.605 -2.860 1.00 1.06 C ATOM 33 O THR A 3 -8.911 7.129 -1.883 1.00 1.81 O ATOM 34 CB THR A 3 -9.376 10.021 -2.284 1.00 2.06 C ATOM 35 OG1 THR A 3 -10.189 11.182 -2.031 1.00 2.62 O ATOM 36 CG2 THR A 3 -8.317 10.358 -3.330 1.00 2.77 C ATOM 0 H THR A 3 -10.973 8.764 -0.803 1.00 1.66 H new ATOM 0 HA THR A 3 -10.716 9.120 -3.712 1.00 1.24 H new ATOM 0 HB THR A 3 -8.855 9.706 -1.380 1.00 2.06 H new ATOM 0 HG1 THR A 3 -9.619 11.922 -1.734 1.00 2.62 H new ATOM 0 HG21 THR A 3 -7.691 11.172 -2.965 1.00 2.77 H new ATOM 0 HG22 THR A 3 -7.698 9.480 -3.517 1.00 2.77 H new ATOM 0 HG23 THR A 3 -8.804 10.662 -4.256 1.00 2.77 H new ATOM 44 N LEU A 4 -9.504 7.011 -4.023 1.00 0.89 N ATOM 45 CA LEU A 4 -8.735 5.826 -4.259 1.00 0.69 C ATOM 46 C LEU A 4 -7.312 6.164 -4.520 1.00 0.63 C ATOM 47 O LEU A 4 -6.981 7.268 -4.975 1.00 0.87 O ATOM 48 CB LEU A 4 -9.303 4.920 -5.357 1.00 0.83 C ATOM 49 CG LEU A 4 -10.359 3.910 -4.904 1.00 1.14 C ATOM 50 CD1 LEU A 4 -11.512 4.590 -4.214 1.00 1.27 C ATOM 51 CD2 LEU A 4 -10.879 3.105 -6.069 1.00 1.51 C ATOM 0 H LEU A 4 -10.051 7.332 -4.822 1.00 0.89 H new ATOM 0 HA LEU A 4 -8.798 5.241 -3.342 1.00 0.69 H new ATOM 0 HB2 LEU A 4 -9.738 5.550 -6.133 1.00 0.83 H new ATOM 0 HB3 LEU A 4 -8.478 4.374 -5.815 1.00 0.83 H new ATOM 0 HG LEU A 4 -9.872 3.239 -4.196 1.00 1.14 H new ATOM 0 HD11 LEU A 4 -12.243 3.843 -3.906 1.00 1.27 H new ATOM 0 HD12 LEU A 4 -11.147 5.124 -3.337 1.00 1.27 H new ATOM 0 HD13 LEU A 4 -11.981 5.296 -4.900 1.00 1.27 H new ATOM 0 HD21 LEU A 4 -11.628 2.396 -5.716 1.00 1.51 H new ATOM 0 HD22 LEU A 4 -11.330 3.774 -6.801 1.00 1.51 H new ATOM 0 HD23 LEU A 4 -10.055 2.562 -6.533 1.00 1.51 H new ATOM 63 N LEU A 5 -6.491 5.230 -4.246 1.00 0.49 N ATOM 64 CA LEU A 5 -5.096 5.409 -4.307 1.00 0.44 C ATOM 65 C LEU A 5 -4.601 5.082 -5.680 1.00 0.39 C ATOM 66 O LEU A 5 -4.930 4.019 -6.226 1.00 0.42 O ATOM 67 CB LEU A 5 -4.454 4.477 -3.293 1.00 0.47 C ATOM 68 CG LEU A 5 -4.965 4.627 -1.861 1.00 0.53 C ATOM 69 CD1 LEU A 5 -4.477 3.490 -1.009 1.00 0.80 C ATOM 70 CD2 LEU A 5 -4.520 5.956 -1.266 1.00 0.79 C ATOM 0 H LEU A 5 -6.778 4.292 -3.965 1.00 0.49 H new ATOM 0 HA LEU A 5 -4.840 6.444 -4.083 1.00 0.44 H new ATOM 0 HB2 LEU A 5 -4.616 3.448 -3.614 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -3.377 4.646 -3.298 1.00 0.47 H new ATOM 0 HG LEU A 5 -6.055 4.607 -1.885 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -4.850 3.612 0.008 1.00 0.80 H new ATOM 0 HD12 LEU A 5 -4.840 2.547 -1.418 1.00 0.80 H new ATOM 0 HD13 LEU A 5 -3.387 3.485 -0.998 1.00 0.80 H new ATOM 0 HD21 LEU A 5 -4.895 6.042 -0.246 1.00 0.79 H new ATOM 0 HD22 LEU A 5 -3.431 6.004 -1.258 1.00 0.79 H new ATOM 0 HD23 LEU A 5 -4.915 6.775 -1.868 1.00 0.79 H new ATOM 82 N THR A 6 -3.894 5.999 -6.261 1.00 0.38 N ATOM 83 CA THR A 6 -3.196 5.733 -7.464 1.00 0.40 C ATOM 84 C THR A 6 -1.738 5.465 -7.087 1.00 0.34 C ATOM 85 O THR A 6 -1.445 5.341 -5.884 1.00 0.30 O ATOM 86 CB THR A 6 -3.340 6.872 -8.517 1.00 0.51 C ATOM 87 OG1 THR A 6 -2.838 8.136 -8.009 1.00 0.56 O ATOM 88 CG2 THR A 6 -4.798 7.032 -8.931 1.00 0.63 C ATOM 0 H THR A 6 -3.789 6.951 -5.910 1.00 0.38 H new ATOM 0 HA THR A 6 -3.627 4.861 -7.956 1.00 0.40 H new ATOM 0 HB THR A 6 -2.743 6.591 -9.385 1.00 0.51 H new ATOM 0 HG1 THR A 6 -3.437 8.468 -7.308 1.00 0.56 H new ATOM 0 HG21 THR A 6 -4.882 7.832 -9.667 1.00 0.63 H new ATOM 0 HG22 THR A 6 -5.157 6.099 -9.366 1.00 0.63 H new ATOM 0 HG23 THR A 6 -5.400 7.280 -8.056 1.00 0.63 H new ATOM 96 N THR A 7 -0.849 5.386 -8.049 1.00 0.37 N ATOM 97 CA THR A 7 0.563 5.101 -7.804 1.00 0.37 C ATOM 98 C THR A 7 1.159 6.064 -6.741 1.00 0.35 C ATOM 99 O THR A 7 1.715 5.621 -5.722 1.00 0.34 O ATOM 100 CB THR A 7 1.324 5.253 -9.125 1.00 0.48 C ATOM 101 OG1 THR A 7 0.593 4.547 -10.150 1.00 0.61 O ATOM 102 CG2 THR A 7 2.732 4.667 -9.003 1.00 0.56 C ATOM 0 H THR A 7 -1.077 5.517 -9.034 1.00 0.37 H new ATOM 0 HA THR A 7 0.658 4.085 -7.420 1.00 0.37 H new ATOM 0 HB THR A 7 1.414 6.310 -9.377 1.00 0.48 H new ATOM 0 HG1 THR A 7 1.063 4.633 -11.005 1.00 0.61 H new ATOM 0 HG21 THR A 7 3.258 4.784 -9.951 1.00 0.56 H new ATOM 0 HG22 THR A 7 3.277 5.191 -8.218 1.00 0.56 H new ATOM 0 HG23 THR A 7 2.665 3.608 -8.753 1.00 0.56 H new ATOM 110 N ASP A 8 1.012 7.358 -6.978 1.00 0.43 N ATOM 111 CA ASP A 8 1.557 8.382 -6.088 1.00 0.50 C ATOM 112 C ASP A 8 0.898 8.339 -4.702 1.00 0.44 C ATOM 113 O ASP A 8 1.589 8.415 -3.672 1.00 0.46 O ATOM 114 CB ASP A 8 1.386 9.772 -6.707 1.00 0.67 C ATOM 115 CG ASP A 8 2.084 10.859 -5.923 1.00 1.08 C ATOM 116 OD1 ASP A 8 3.285 11.110 -6.178 1.00 1.26 O ATOM 117 OD2 ASP A 8 1.458 11.486 -5.042 1.00 1.65 O ATOM 0 H ASP A 8 0.515 7.731 -7.787 1.00 0.43 H new ATOM 0 HA ASP A 8 2.619 8.173 -5.960 1.00 0.50 H new ATOM 0 HB2 ASP A 8 1.774 9.760 -7.725 1.00 0.67 H new ATOM 0 HB3 ASP A 8 0.323 10.005 -6.774 1.00 0.67 H new ATOM 122 N ASP A 9 -0.422 8.154 -4.673 1.00 0.42 N ATOM 123 CA ASP A 9 -1.185 8.148 -3.401 1.00 0.42 C ATOM 124 C ASP A 9 -0.774 6.972 -2.559 1.00 0.40 C ATOM 125 O ASP A 9 -0.566 7.095 -1.336 1.00 0.45 O ATOM 126 CB ASP A 9 -2.700 8.030 -3.619 1.00 0.46 C ATOM 127 CG ASP A 9 -3.300 9.075 -4.499 1.00 0.84 C ATOM 128 OD1 ASP A 9 -3.433 10.229 -4.033 1.00 0.86 O ATOM 129 OD2 ASP A 9 -3.645 8.784 -5.655 1.00 1.41 O ATOM 0 H ASP A 9 -0.993 8.006 -5.505 1.00 0.42 H new ATOM 0 HA ASP A 9 -0.964 9.097 -2.913 1.00 0.42 H new ATOM 0 HB2 ASP A 9 -2.914 7.051 -4.048 1.00 0.46 H new ATOM 0 HB3 ASP A 9 -3.194 8.068 -2.648 1.00 0.46 H new ATOM 134 N LEU A 10 -0.643 5.825 -3.210 1.00 0.37 N ATOM 135 CA LEU A 10 -0.282 4.608 -2.532 1.00 0.36 C ATOM 136 C LEU A 10 1.121 4.725 -1.984 1.00 0.36 C ATOM 137 O LEU A 10 1.362 4.382 -0.836 1.00 0.41 O ATOM 138 CB LEU A 10 -0.372 3.401 -3.469 1.00 0.35 C ATOM 139 CG LEU A 10 -0.143 2.043 -2.805 1.00 0.37 C ATOM 140 CD1 LEU A 10 -1.249 1.755 -1.803 1.00 0.48 C ATOM 141 CD2 LEU A 10 -0.038 0.935 -3.839 1.00 0.37 C ATOM 0 H LEU A 10 -0.785 5.721 -4.215 1.00 0.37 H new ATOM 0 HA LEU A 10 -0.985 4.455 -1.713 1.00 0.36 H new ATOM 0 HB2 LEU A 10 -1.356 3.397 -3.937 1.00 0.35 H new ATOM 0 HB3 LEU A 10 0.360 3.525 -4.267 1.00 0.35 H new ATOM 0 HG LEU A 10 0.806 2.079 -2.270 1.00 0.37 H new ATOM 0 HD11 LEU A 10 -1.074 0.785 -1.337 1.00 0.48 H new ATOM 0 HD12 LEU A 10 -1.256 2.530 -1.036 1.00 0.48 H new ATOM 0 HD13 LEU A 10 -2.211 1.743 -2.316 1.00 0.48 H new ATOM 0 HD21 LEU A 10 0.125 -0.018 -3.336 1.00 0.37 H new ATOM 0 HD22 LEU A 10 -0.961 0.888 -4.416 1.00 0.37 H new ATOM 0 HD23 LEU A 10 0.798 1.139 -4.508 1.00 0.37 H new ATOM 153 N ARG A 11 2.030 5.255 -2.805 1.00 0.36 N ATOM 154 CA ARG A 11 3.431 5.433 -2.426 1.00 0.38 C ATOM 155 C ARG A 11 3.546 6.180 -1.108 1.00 0.39 C ATOM 156 O ARG A 11 4.314 5.782 -0.239 1.00 0.41 O ATOM 157 CB ARG A 11 4.190 6.211 -3.483 1.00 0.42 C ATOM 158 CG ARG A 11 5.694 6.265 -3.239 1.00 0.52 C ATOM 159 CD ARG A 11 6.351 7.304 -4.116 1.00 0.71 C ATOM 160 NE ARG A 11 6.018 7.128 -5.532 1.00 1.21 N ATOM 161 CZ ARG A 11 5.379 8.050 -6.259 1.00 1.60 C ATOM 162 NH1 ARG A 11 5.238 9.282 -5.784 1.00 1.92 N ATOM 163 NH2 ARG A 11 4.979 7.758 -7.479 1.00 2.46 N ATOM 0 H ARG A 11 1.815 5.572 -3.750 1.00 0.36 H new ATOM 0 HA ARG A 11 3.862 4.437 -2.326 1.00 0.38 H new ATOM 0 HB2 ARG A 11 4.005 5.760 -4.458 1.00 0.42 H new ATOM 0 HB3 ARG A 11 3.800 7.228 -3.523 1.00 0.42 H new ATOM 0 HG2 ARG A 11 5.887 6.494 -2.191 1.00 0.52 H new ATOM 0 HG3 ARG A 11 6.133 5.287 -3.437 1.00 0.52 H new ATOM 0 HD2 ARG A 11 6.041 8.298 -3.793 1.00 0.71 H new ATOM 0 HD3 ARG A 11 7.432 7.251 -3.990 1.00 0.71 H new ATOM 0 HE ARG A 11 6.288 6.256 -5.987 1.00 1.21 H new ATOM 0 HH11 ARG A 11 5.617 9.522 -4.868 1.00 1.92 H new ATOM 0 HH12 ARG A 11 4.751 9.989 -6.335 1.00 1.92 H new ATOM 0 HH21 ARG A 11 5.157 6.831 -7.866 1.00 2.46 H new ATOM 0 HH22 ARG A 11 4.491 8.459 -8.037 1.00 2.46 H new ATOM 177 N ARG A 12 2.753 7.254 -0.962 1.00 0.42 N ATOM 178 CA ARG A 12 2.776 8.064 0.254 1.00 0.47 C ATOM 179 C ARG A 12 2.498 7.217 1.483 1.00 0.43 C ATOM 180 O ARG A 12 3.167 7.361 2.478 1.00 0.48 O ATOM 181 CB ARG A 12 1.797 9.248 0.207 1.00 0.60 C ATOM 182 CG ARG A 12 1.788 10.043 1.517 1.00 1.18 C ATOM 183 CD ARG A 12 0.787 11.171 1.517 1.00 1.47 C ATOM 184 NE ARG A 12 0.701 11.812 2.843 1.00 2.25 N ATOM 185 CZ ARG A 12 -0.219 12.728 3.195 1.00 2.83 C ATOM 186 NH1 ARG A 12 -1.067 13.202 2.300 1.00 2.60 N ATOM 187 NH2 ARG A 12 -0.247 13.200 4.427 1.00 3.93 N ATOM 0 H ARG A 12 2.093 7.576 -1.670 1.00 0.42 H new ATOM 0 HA ARG A 12 3.783 8.476 0.318 1.00 0.47 H new ATOM 0 HB2 ARG A 12 2.068 9.909 -0.616 1.00 0.60 H new ATOM 0 HB3 ARG A 12 0.792 8.879 0.001 1.00 0.60 H new ATOM 0 HG2 ARG A 12 1.566 9.368 2.343 1.00 1.18 H new ATOM 0 HG3 ARG A 12 2.784 10.449 1.696 1.00 1.18 H new ATOM 0 HD2 ARG A 12 1.071 11.912 0.770 1.00 1.47 H new ATOM 0 HD3 ARG A 12 -0.193 10.790 1.231 1.00 1.47 H new ATOM 0 HE ARG A 12 1.390 11.541 3.545 1.00 2.25 H new ATOM 0 HH11 ARG A 12 -1.027 12.874 1.335 1.00 2.60 H new ATOM 0 HH12 ARG A 12 -1.762 13.896 2.574 1.00 2.60 H new ATOM 0 HH21 ARG A 12 0.430 12.870 5.115 1.00 3.93 H new ATOM 0 HH22 ARG A 12 -0.946 13.895 4.691 1.00 3.93 H new ATOM 201 N ALA A 13 1.562 6.282 1.368 1.00 0.40 N ATOM 202 CA ALA A 13 1.180 5.426 2.491 1.00 0.42 C ATOM 203 C ALA A 13 2.361 4.584 2.945 1.00 0.41 C ATOM 204 O ALA A 13 2.555 4.367 4.139 1.00 0.50 O ATOM 205 CB ALA A 13 0.012 4.543 2.112 1.00 0.45 C ATOM 0 H ALA A 13 1.050 6.095 0.506 1.00 0.40 H new ATOM 0 HA ALA A 13 0.873 6.063 3.321 1.00 0.42 H new ATOM 0 HB1 ALA A 13 -0.258 3.913 2.960 1.00 0.45 H new ATOM 0 HB2 ALA A 13 -0.840 5.165 1.836 1.00 0.45 H new ATOM 0 HB3 ALA A 13 0.291 3.914 1.267 1.00 0.45 H new ATOM 211 N LEU A 14 3.161 4.132 1.987 1.00 0.38 N ATOM 212 CA LEU A 14 4.369 3.399 2.297 1.00 0.46 C ATOM 213 C LEU A 14 5.376 4.310 3.001 1.00 0.54 C ATOM 214 O LEU A 14 6.091 3.875 3.879 1.00 0.69 O ATOM 215 CB LEU A 14 5.005 2.771 1.039 1.00 0.48 C ATOM 216 CG LEU A 14 4.331 1.521 0.416 1.00 0.54 C ATOM 217 CD1 LEU A 14 4.282 0.366 1.396 1.00 1.21 C ATOM 218 CD2 LEU A 14 2.946 1.809 -0.135 1.00 1.44 C ATOM 0 H LEU A 14 2.990 4.263 0.990 1.00 0.38 H new ATOM 0 HA LEU A 14 4.093 2.583 2.965 1.00 0.46 H new ATOM 0 HB2 LEU A 14 5.050 3.542 0.270 1.00 0.48 H new ATOM 0 HB3 LEU A 14 6.033 2.506 1.284 1.00 0.48 H new ATOM 0 HG LEU A 14 4.959 1.233 -0.428 1.00 0.54 H new ATOM 0 HD11 LEU A 14 3.803 -0.492 0.924 1.00 1.21 H new ATOM 0 HD12 LEU A 14 5.296 0.098 1.693 1.00 1.21 H new ATOM 0 HD13 LEU A 14 3.712 0.660 2.277 1.00 1.21 H new ATOM 0 HD21 LEU A 14 2.526 0.896 -0.558 1.00 1.44 H new ATOM 0 HD22 LEU A 14 2.302 2.167 0.668 1.00 1.44 H new ATOM 0 HD23 LEU A 14 3.015 2.570 -0.912 1.00 1.44 H new ATOM 230 N VAL A 15 5.393 5.580 2.629 1.00 0.53 N ATOM 231 CA VAL A 15 6.300 6.565 3.237 1.00 0.63 C ATOM 232 C VAL A 15 5.821 6.908 4.657 1.00 0.66 C ATOM 233 O VAL A 15 6.618 7.229 5.546 1.00 0.80 O ATOM 234 CB VAL A 15 6.380 7.876 2.394 1.00 0.67 C ATOM 235 CG1 VAL A 15 7.431 8.821 2.943 1.00 0.76 C ATOM 236 CG2 VAL A 15 6.648 7.575 0.935 1.00 0.71 C ATOM 0 H VAL A 15 4.787 5.964 1.904 1.00 0.53 H new ATOM 0 HA VAL A 15 7.294 6.119 3.271 1.00 0.63 H new ATOM 0 HB VAL A 15 5.410 8.368 2.467 1.00 0.67 H new ATOM 0 HG11 VAL A 15 7.462 9.724 2.334 1.00 0.76 H new ATOM 0 HG12 VAL A 15 7.182 9.085 3.971 1.00 0.76 H new ATOM 0 HG13 VAL A 15 8.406 8.334 2.920 1.00 0.76 H new ATOM 0 HG21 VAL A 15 6.698 8.508 0.374 1.00 0.71 H new ATOM 0 HG22 VAL A 15 7.595 7.044 0.841 1.00 0.71 H new ATOM 0 HG23 VAL A 15 5.844 6.956 0.538 1.00 0.71 H new ATOM 246 N GLU A 16 4.518 6.821 4.853 1.00 0.62 N ATOM 247 CA GLU A 16 3.888 7.065 6.140 1.00 0.71 C ATOM 248 C GLU A 16 4.404 6.069 7.176 1.00 0.74 C ATOM 249 O GLU A 16 4.912 6.471 8.233 1.00 0.89 O ATOM 250 CB GLU A 16 2.368 6.945 6.010 1.00 0.79 C ATOM 251 CG GLU A 16 1.731 7.967 5.082 1.00 0.87 C ATOM 252 CD GLU A 16 1.754 9.368 5.629 1.00 1.20 C ATOM 253 OE1 GLU A 16 0.905 9.715 6.468 1.00 1.38 O ATOM 254 OE2 GLU A 16 2.638 10.142 5.236 1.00 2.05 O ATOM 0 H GLU A 16 3.858 6.576 4.115 1.00 0.62 H new ATOM 0 HA GLU A 16 4.137 8.074 6.468 1.00 0.71 H new ATOM 0 HB2 GLU A 16 2.125 5.945 5.650 1.00 0.79 H new ATOM 0 HB3 GLU A 16 1.923 7.045 7.000 1.00 0.79 H new ATOM 0 HG2 GLU A 16 2.251 7.950 4.124 1.00 0.87 H new ATOM 0 HG3 GLU A 16 0.698 7.677 4.889 1.00 0.87 H new ATOM 261 N SER A 17 4.324 4.789 6.859 1.00 0.68 N ATOM 262 CA SER A 17 4.782 3.761 7.763 1.00 0.77 C ATOM 263 C SER A 17 6.318 3.657 7.790 1.00 0.89 C ATOM 264 O SER A 17 6.914 3.408 8.844 1.00 1.15 O ATOM 265 CB SER A 17 4.096 2.440 7.424 1.00 0.73 C ATOM 266 OG SER A 17 4.057 2.247 6.018 1.00 1.39 O ATOM 0 H SER A 17 3.944 4.441 5.979 1.00 0.68 H new ATOM 0 HA SER A 17 4.499 4.031 8.780 1.00 0.77 H new ATOM 0 HB2 SER A 17 4.629 1.615 7.896 1.00 0.73 H new ATOM 0 HB3 SER A 17 3.083 2.436 7.826 1.00 0.73 H new ATOM 0 HG SER A 17 4.911 1.873 5.715 1.00 1.39 H new ATOM 272 N ALA A 18 6.962 3.936 6.652 1.00 0.82 N ATOM 273 CA ALA A 18 8.428 3.899 6.550 1.00 1.03 C ATOM 274 C ALA A 18 9.013 5.241 6.942 1.00 1.22 C ATOM 275 O ALA A 18 10.077 5.629 6.484 1.00 1.58 O ATOM 276 CB ALA A 18 8.875 3.529 5.142 1.00 1.03 C ATOM 0 H ALA A 18 6.490 4.191 5.784 1.00 0.82 H new ATOM 0 HA ALA A 18 8.793 3.133 7.234 1.00 1.03 H new ATOM 0 HB1 ALA A 18 9.964 3.510 5.099 1.00 1.03 H new ATOM 0 HB2 ALA A 18 8.485 2.545 4.883 1.00 1.03 H new ATOM 0 HB3 ALA A 18 8.497 4.267 4.434 1.00 1.03 H new ATOM 282 N GLY A 19 8.300 5.951 7.765 1.00 1.23 N ATOM 283 CA GLY A 19 8.804 7.180 8.291 1.00 1.56 C ATOM 284 C GLY A 19 9.302 6.973 9.682 1.00 1.74 C ATOM 285 O GLY A 19 9.913 7.851 10.282 1.00 2.32 O ATOM 0 H GLY A 19 7.366 5.698 8.086 1.00 1.23 H new ATOM 0 HA2 GLY A 19 9.610 7.552 7.659 1.00 1.56 H new ATOM 0 HA3 GLY A 19 8.019 7.937 8.286 1.00 1.56 H new ATOM 289 N GLU A 20 9.029 5.803 10.197 1.00 2.01 N ATOM 290 CA GLU A 20 9.433 5.423 11.512 1.00 2.53 C ATOM 291 C GLU A 20 10.384 4.238 11.395 1.00 2.51 C ATOM 292 O GLU A 20 9.943 3.078 11.363 1.00 3.17 O ATOM 293 CB GLU A 20 8.201 5.070 12.353 1.00 3.47 C ATOM 294 CG GLU A 20 7.188 6.208 12.455 1.00 4.03 C ATOM 295 CD GLU A 20 5.938 5.830 13.200 1.00 4.59 C ATOM 296 OE1 GLU A 20 5.913 5.933 14.445 1.00 5.17 O ATOM 297 OE2 GLU A 20 4.943 5.431 12.557 1.00 4.85 O ATOM 0 H GLU A 20 8.510 5.079 9.700 1.00 2.01 H new ATOM 0 HA GLU A 20 9.946 6.245 12.010 1.00 2.53 H new ATOM 0 HB2 GLU A 20 7.713 4.197 11.920 1.00 3.47 H new ATOM 0 HB3 GLU A 20 8.523 4.790 13.356 1.00 3.47 H new ATOM 0 HG2 GLU A 20 7.656 7.057 12.953 1.00 4.03 H new ATOM 0 HG3 GLU A 20 6.919 6.536 11.451 1.00 4.03 H new ATOM 304 N THR A 21 11.680 4.558 11.267 1.00 2.53 N ATOM 305 CA THR A 21 12.770 3.593 11.064 1.00 3.19 C ATOM 306 C THR A 21 12.717 3.011 9.631 1.00 3.12 C ATOM 307 O THR A 21 11.697 2.451 9.204 1.00 3.48 O ATOM 308 CB THR A 21 12.748 2.487 12.129 1.00 4.10 C ATOM 309 OG1 THR A 21 12.698 3.105 13.438 1.00 4.58 O ATOM 310 CG2 THR A 21 13.996 1.617 12.044 1.00 4.86 C ATOM 0 H THR A 21 12.008 5.523 11.303 1.00 2.53 H new ATOM 0 HA THR A 21 13.717 4.120 11.177 1.00 3.19 H new ATOM 0 HB THR A 21 11.874 1.857 11.960 1.00 4.10 H new ATOM 0 HG1 THR A 21 12.682 2.409 14.128 1.00 4.58 H new ATOM 0 HG21 THR A 21 13.953 0.843 12.810 1.00 4.86 H new ATOM 0 HG22 THR A 21 14.049 1.151 11.060 1.00 4.86 H new ATOM 0 HG23 THR A 21 14.881 2.234 12.201 1.00 4.86 H new ATOM 318 N ASP A 22 13.828 3.175 8.923 1.00 3.06 N ATOM 319 CA ASP A 22 13.985 2.866 7.478 1.00 3.18 C ATOM 320 C ASP A 22 13.367 3.951 6.633 1.00 2.90 C ATOM 321 O ASP A 22 12.734 4.869 7.153 1.00 3.34 O ATOM 322 CB ASP A 22 13.456 1.469 7.031 1.00 3.66 C ATOM 323 CG ASP A 22 14.424 0.329 7.246 1.00 4.04 C ATOM 324 OD1 ASP A 22 15.335 0.139 6.405 1.00 4.50 O ATOM 325 OD2 ASP A 22 14.278 -0.428 8.217 1.00 4.28 O ATOM 0 H ASP A 22 14.685 3.539 9.340 1.00 3.06 H new ATOM 0 HA ASP A 22 15.063 2.826 7.320 1.00 3.18 H new ATOM 0 HB2 ASP A 22 12.536 1.253 7.574 1.00 3.66 H new ATOM 0 HB3 ASP A 22 13.199 1.515 5.973 1.00 3.66 H new ATOM 330 N GLY A 23 13.578 3.882 5.346 1.00 2.71 N ATOM 331 CA GLY A 23 13.006 4.853 4.462 1.00 2.74 C ATOM 332 C GLY A 23 13.547 4.742 3.112 1.00 2.39 C ATOM 333 O GLY A 23 14.283 5.618 2.628 1.00 2.77 O ATOM 0 H GLY A 23 14.141 3.164 4.890 1.00 2.71 H new ATOM 0 HA2 GLY A 23 11.924 4.724 4.432 1.00 2.74 H new ATOM 0 HA3 GLY A 23 13.197 5.854 4.849 1.00 2.74 H new ATOM 337 N THR A 24 13.209 3.658 2.524 1.00 2.07 N ATOM 338 CA THR A 24 13.521 3.327 1.196 1.00 1.91 C ATOM 339 C THR A 24 12.959 4.396 0.239 1.00 1.88 C ATOM 340 O THR A 24 11.761 4.706 0.293 1.00 2.57 O ATOM 341 CB THR A 24 12.808 2.017 0.914 1.00 2.18 C ATOM 342 OG1 THR A 24 13.028 1.107 2.018 1.00 2.87 O ATOM 343 CG2 THR A 24 13.354 1.420 -0.330 1.00 2.46 C ATOM 0 H THR A 24 12.670 2.931 2.995 1.00 2.07 H new ATOM 0 HA THR A 24 14.600 3.259 1.054 1.00 1.91 H new ATOM 0 HB THR A 24 11.740 2.198 0.795 1.00 2.18 H new ATOM 0 HG1 THR A 24 13.493 0.307 1.695 1.00 2.87 H new ATOM 0 HG21 THR A 24 12.844 0.479 -0.536 1.00 2.46 H new ATOM 0 HG22 THR A 24 13.198 2.107 -1.162 1.00 2.46 H new ATOM 0 HG23 THR A 24 14.421 1.235 -0.207 1.00 2.46 H new ATOM 351 N ASP A 25 13.829 5.002 -0.561 1.00 1.70 N ATOM 352 CA ASP A 25 13.386 5.953 -1.579 1.00 1.79 C ATOM 353 C ASP A 25 12.517 5.219 -2.576 1.00 1.40 C ATOM 354 O ASP A 25 12.994 4.387 -3.362 1.00 1.51 O ATOM 355 CB ASP A 25 14.554 6.638 -2.279 1.00 2.34 C ATOM 356 CG ASP A 25 14.100 7.517 -3.429 1.00 2.77 C ATOM 357 OD1 ASP A 25 13.311 8.448 -3.204 1.00 3.23 O ATOM 358 OD2 ASP A 25 14.492 7.265 -4.587 1.00 3.17 O ATOM 0 H ASP A 25 14.838 4.855 -0.527 1.00 1.70 H new ATOM 0 HA ASP A 25 12.816 6.744 -1.093 1.00 1.79 H new ATOM 0 HB2 ASP A 25 15.103 7.243 -1.557 1.00 2.34 H new ATOM 0 HB3 ASP A 25 15.245 5.882 -2.653 1.00 2.34 H new ATOM 363 N LEU A 26 11.252 5.500 -2.523 1.00 1.16 N ATOM 364 CA LEU A 26 10.287 4.737 -3.255 1.00 0.93 C ATOM 365 C LEU A 26 9.599 5.603 -4.293 1.00 0.82 C ATOM 366 O LEU A 26 8.543 5.250 -4.821 1.00 0.80 O ATOM 367 CB LEU A 26 9.288 4.186 -2.238 1.00 0.99 C ATOM 368 CG LEU A 26 8.435 3.022 -2.680 1.00 0.82 C ATOM 369 CD1 LEU A 26 9.324 1.848 -3.061 1.00 0.95 C ATOM 370 CD2 LEU A 26 7.492 2.633 -1.562 1.00 1.03 C ATOM 0 H LEU A 26 10.859 6.263 -1.972 1.00 1.16 H new ATOM 0 HA LEU A 26 10.763 3.920 -3.796 1.00 0.93 H new ATOM 0 HB2 LEU A 26 9.841 3.883 -1.349 1.00 0.99 H new ATOM 0 HB3 LEU A 26 8.625 4.998 -1.939 1.00 0.99 H new ATOM 0 HG LEU A 26 7.847 3.310 -3.552 1.00 0.82 H new ATOM 0 HD11 LEU A 26 8.704 1.010 -3.379 1.00 0.95 H new ATOM 0 HD12 LEU A 26 9.984 2.141 -3.877 1.00 0.95 H new ATOM 0 HD13 LEU A 26 9.922 1.550 -2.200 1.00 0.95 H new ATOM 0 HD21 LEU A 26 6.876 1.792 -1.881 1.00 1.03 H new ATOM 0 HD22 LEU A 26 8.069 2.347 -0.683 1.00 1.03 H new ATOM 0 HD23 LEU A 26 6.851 3.479 -1.316 1.00 1.03 H new ATOM 382 N SER A 27 10.226 6.707 -4.606 1.00 0.90 N ATOM 383 CA SER A 27 9.708 7.662 -5.548 1.00 0.92 C ATOM 384 C SER A 27 9.567 7.060 -6.961 1.00 0.91 C ATOM 385 O SER A 27 10.428 6.285 -7.427 1.00 1.08 O ATOM 386 CB SER A 27 10.606 8.898 -5.539 1.00 1.15 C ATOM 387 OG SER A 27 11.974 8.516 -5.631 1.00 1.46 O ATOM 0 H SER A 27 11.126 6.971 -4.206 1.00 0.90 H new ATOM 0 HA SER A 27 8.701 7.951 -5.248 1.00 0.92 H new ATOM 0 HB2 SER A 27 10.347 9.550 -6.373 1.00 1.15 H new ATOM 0 HB3 SER A 27 10.441 9.469 -4.625 1.00 1.15 H new ATOM 0 HG SER A 27 12.411 8.655 -4.765 1.00 1.46 H new ATOM 393 N GLY A 28 8.473 7.371 -7.603 1.00 0.93 N ATOM 394 CA GLY A 28 8.233 6.905 -8.939 1.00 0.99 C ATOM 395 C GLY A 28 7.311 5.709 -8.985 1.00 0.85 C ATOM 396 O GLY A 28 6.521 5.471 -8.043 1.00 1.02 O ATOM 0 H GLY A 28 7.728 7.951 -7.216 1.00 0.93 H new ATOM 0 HA2 GLY A 28 7.801 7.714 -9.529 1.00 0.99 H new ATOM 0 HA3 GLY A 28 9.184 6.643 -9.404 1.00 0.99 H new ATOM 400 N ASP A 29 7.400 4.972 -10.063 1.00 0.70 N ATOM 401 CA ASP A 29 6.584 3.792 -10.291 1.00 0.64 C ATOM 402 C ASP A 29 7.257 2.575 -9.697 1.00 0.55 C ATOM 403 O ASP A 29 8.255 2.073 -10.222 1.00 0.74 O ATOM 404 CB ASP A 29 6.338 3.608 -11.791 1.00 0.80 C ATOM 405 CG ASP A 29 5.631 2.319 -12.139 1.00 1.29 C ATOM 406 OD1 ASP A 29 4.485 2.119 -11.712 1.00 1.68 O ATOM 407 OD2 ASP A 29 6.199 1.515 -12.911 1.00 2.07 O ATOM 0 H ASP A 29 8.050 5.173 -10.823 1.00 0.70 H new ATOM 0 HA ASP A 29 5.619 3.920 -9.801 1.00 0.64 H new ATOM 0 HB2 ASP A 29 5.746 4.447 -12.158 1.00 0.80 H new ATOM 0 HB3 ASP A 29 7.294 3.640 -12.313 1.00 0.80 H new ATOM 412 N PHE A 30 6.741 2.127 -8.582 1.00 0.39 N ATOM 413 CA PHE A 30 7.345 1.026 -7.867 1.00 0.34 C ATOM 414 C PHE A 30 6.443 -0.201 -7.881 1.00 0.31 C ATOM 415 O PHE A 30 6.685 -1.144 -7.153 1.00 0.31 O ATOM 416 CB PHE A 30 7.673 1.443 -6.409 1.00 0.35 C ATOM 417 CG PHE A 30 6.481 1.601 -5.475 1.00 0.33 C ATOM 418 CD1 PHE A 30 5.593 2.656 -5.657 1.00 0.39 C ATOM 419 CD2 PHE A 30 6.242 0.709 -4.440 1.00 0.34 C ATOM 420 CE1 PHE A 30 4.497 2.824 -4.832 1.00 0.44 C ATOM 421 CE2 PHE A 30 5.149 0.871 -3.608 1.00 0.38 C ATOM 422 CZ PHE A 30 4.324 1.852 -3.729 1.00 0.42 C ATOM 0 H PHE A 30 5.901 2.507 -8.146 1.00 0.39 H new ATOM 0 HA PHE A 30 8.274 0.764 -8.374 1.00 0.34 H new ATOM 0 HB2 PHE A 30 8.347 0.700 -5.983 1.00 0.35 H new ATOM 0 HB3 PHE A 30 8.216 2.388 -6.436 1.00 0.35 H new ATOM 0 HD1 PHE A 30 5.763 3.358 -6.460 1.00 0.39 H new ATOM 0 HD2 PHE A 30 6.916 -0.120 -4.282 1.00 0.34 H new ATOM 0 HE1 PHE A 30 3.796 3.631 -4.986 1.00 0.44 H new ATOM 0 HE2 PHE A 30 4.981 0.146 -2.826 1.00 0.38 H new ATOM 0 HZ PHE A 30 3.509 1.965 -3.029 1.00 0.42 H new ATOM 432 N LEU A 31 5.417 -0.186 -8.733 1.00 0.31 N ATOM 433 CA LEU A 31 4.425 -1.278 -8.809 1.00 0.31 C ATOM 434 C LEU A 31 5.004 -2.690 -8.974 1.00 0.31 C ATOM 435 O LEU A 31 4.348 -3.669 -8.599 1.00 0.35 O ATOM 436 CB LEU A 31 3.338 -1.023 -9.849 1.00 0.33 C ATOM 437 CG LEU A 31 2.371 0.128 -9.557 1.00 0.34 C ATOM 438 CD1 LEU A 31 1.269 0.135 -10.580 1.00 0.39 C ATOM 439 CD2 LEU A 31 1.770 -0.008 -8.175 1.00 0.32 C ATOM 0 H LEU A 31 5.244 0.575 -9.389 1.00 0.31 H new ATOM 0 HA LEU A 31 3.973 -1.260 -7.817 1.00 0.31 H new ATOM 0 HB2 LEU A 31 3.821 -0.829 -10.807 1.00 0.33 H new ATOM 0 HB3 LEU A 31 2.756 -1.937 -9.965 1.00 0.33 H new ATOM 0 HG LEU A 31 2.928 1.064 -9.604 1.00 0.34 H new ATOM 0 HD11 LEU A 31 0.582 0.955 -10.370 1.00 0.39 H new ATOM 0 HD12 LEU A 31 1.696 0.265 -11.574 1.00 0.39 H new ATOM 0 HD13 LEU A 31 0.728 -0.811 -10.539 1.00 0.39 H new ATOM 0 HD21 LEU A 31 1.087 0.822 -7.992 1.00 0.32 H new ATOM 0 HD22 LEU A 31 1.224 -0.949 -8.107 1.00 0.32 H new ATOM 0 HD23 LEU A 31 2.565 0.006 -7.430 1.00 0.32 H new ATOM 451 N ASP A 32 6.197 -2.802 -9.530 1.00 0.31 N ATOM 452 CA ASP A 32 6.799 -4.115 -9.744 1.00 0.37 C ATOM 453 C ASP A 32 7.831 -4.434 -8.655 1.00 0.37 C ATOM 454 O ASP A 32 8.301 -5.571 -8.527 1.00 0.45 O ATOM 455 CB ASP A 32 7.430 -4.197 -11.140 1.00 0.48 C ATOM 456 CG ASP A 32 7.928 -5.586 -11.479 1.00 1.29 C ATOM 457 OD1 ASP A 32 7.100 -6.465 -11.815 1.00 2.04 O ATOM 458 OD2 ASP A 32 9.156 -5.835 -11.419 1.00 1.83 O ATOM 0 H ASP A 32 6.766 -2.014 -9.840 1.00 0.31 H new ATOM 0 HA ASP A 32 6.010 -4.864 -9.681 1.00 0.37 H new ATOM 0 HB2 ASP A 32 6.696 -3.888 -11.884 1.00 0.48 H new ATOM 0 HB3 ASP A 32 8.261 -3.494 -11.200 1.00 0.48 H new ATOM 463 N LEU A 33 8.166 -3.446 -7.855 1.00 0.35 N ATOM 464 CA LEU A 33 9.137 -3.619 -6.789 1.00 0.37 C ATOM 465 C LEU A 33 8.479 -4.280 -5.599 1.00 0.34 C ATOM 466 O LEU A 33 7.547 -3.748 -5.027 1.00 0.40 O ATOM 467 CB LEU A 33 9.765 -2.278 -6.383 1.00 0.41 C ATOM 468 CG LEU A 33 10.536 -1.533 -7.478 1.00 0.51 C ATOM 469 CD1 LEU A 33 11.093 -0.225 -6.941 1.00 1.37 C ATOM 470 CD2 LEU A 33 11.656 -2.400 -8.030 1.00 1.27 C ATOM 0 H LEU A 33 7.778 -2.505 -7.921 1.00 0.35 H new ATOM 0 HA LEU A 33 9.939 -4.260 -7.155 1.00 0.37 H new ATOM 0 HB2 LEU A 33 8.972 -1.625 -6.017 1.00 0.41 H new ATOM 0 HB3 LEU A 33 10.442 -2.456 -5.548 1.00 0.41 H new ATOM 0 HG LEU A 33 9.845 -1.307 -8.290 1.00 0.51 H new ATOM 0 HD11 LEU A 33 11.637 0.291 -7.732 1.00 1.37 H new ATOM 0 HD12 LEU A 33 10.273 0.405 -6.595 1.00 1.37 H new ATOM 0 HD13 LEU A 33 11.768 -0.431 -6.111 1.00 1.37 H new ATOM 0 HD21 LEU A 33 12.191 -1.853 -8.806 1.00 1.27 H new ATOM 0 HD22 LEU A 33 12.346 -2.658 -7.227 1.00 1.27 H new ATOM 0 HD23 LEU A 33 11.235 -3.312 -8.454 1.00 1.27 H new ATOM 482 N ARG A 34 8.980 -5.430 -5.228 1.00 0.33 N ATOM 483 CA ARG A 34 8.389 -6.214 -4.160 1.00 0.34 C ATOM 484 C ARG A 34 8.716 -5.592 -2.827 1.00 0.29 C ATOM 485 O ARG A 34 9.776 -4.975 -2.663 1.00 0.34 O ATOM 486 CB ARG A 34 8.873 -7.683 -4.182 1.00 0.47 C ATOM 487 CG ARG A 34 8.439 -8.524 -5.394 1.00 0.61 C ATOM 488 CD ARG A 34 9.080 -8.065 -6.689 1.00 1.10 C ATOM 489 NE ARG A 34 10.545 -8.061 -6.595 1.00 1.91 N ATOM 490 CZ ARG A 34 11.377 -7.298 -7.309 1.00 3.03 C ATOM 491 NH1 ARG A 34 10.907 -6.425 -8.207 1.00 3.63 N ATOM 492 NH2 ARG A 34 12.673 -7.410 -7.104 1.00 3.94 N ATOM 0 H ARG A 34 9.806 -5.853 -5.652 1.00 0.33 H new ATOM 0 HA ARG A 34 7.310 -6.218 -4.314 1.00 0.34 H new ATOM 0 HB2 ARG A 34 9.962 -7.685 -4.136 1.00 0.47 H new ATOM 0 HB3 ARG A 34 8.515 -8.175 -3.278 1.00 0.47 H new ATOM 0 HG2 ARG A 34 8.697 -9.568 -5.217 1.00 0.61 H new ATOM 0 HG3 ARG A 34 7.355 -8.476 -5.494 1.00 0.61 H new ATOM 0 HD2 ARG A 34 8.769 -8.721 -7.502 1.00 1.10 H new ATOM 0 HD3 ARG A 34 8.728 -7.063 -6.935 1.00 1.10 H new ATOM 0 HE ARG A 34 10.967 -8.701 -5.922 1.00 1.91 H new ATOM 0 HH11 ARG A 34 9.902 -6.336 -8.354 1.00 3.63 H new ATOM 0 HH12 ARG A 34 11.554 -5.849 -8.745 1.00 3.63 H new ATOM 0 HH21 ARG A 34 13.024 -8.070 -6.410 1.00 3.94 H new ATOM 0 HH22 ARG A 34 13.325 -6.837 -7.639 1.00 3.94 H new ATOM 506 N PHE A 35 7.847 -5.782 -1.871 1.00 0.25 N ATOM 507 CA PHE A 35 8.008 -5.168 -0.577 1.00 0.24 C ATOM 508 C PHE A 35 9.194 -5.769 0.155 1.00 0.27 C ATOM 509 O PHE A 35 9.944 -5.051 0.818 1.00 0.29 O ATOM 510 CB PHE A 35 6.729 -5.252 0.254 1.00 0.26 C ATOM 511 CG PHE A 35 5.533 -4.696 -0.446 1.00 0.26 C ATOM 512 CD1 PHE A 35 5.283 -3.350 -0.419 1.00 0.32 C ATOM 513 CD2 PHE A 35 4.656 -5.524 -1.122 1.00 0.27 C ATOM 514 CE1 PHE A 35 4.188 -2.824 -1.051 1.00 0.35 C ATOM 515 CE2 PHE A 35 3.553 -5.001 -1.762 1.00 0.32 C ATOM 516 CZ PHE A 35 3.326 -3.694 -1.761 1.00 0.35 C ATOM 0 H PHE A 35 7.013 -6.362 -1.964 1.00 0.25 H new ATOM 0 HA PHE A 35 8.210 -4.108 -0.732 1.00 0.24 H new ATOM 0 HB2 PHE A 35 6.539 -6.294 0.512 1.00 0.26 H new ATOM 0 HB3 PHE A 35 6.876 -4.714 1.190 1.00 0.26 H new ATOM 0 HD1 PHE A 35 5.959 -2.694 0.108 1.00 0.32 H new ATOM 0 HD2 PHE A 35 4.837 -6.588 -1.149 1.00 0.27 H new ATOM 0 HE1 PHE A 35 3.986 -1.764 -1.009 1.00 0.35 H new ATOM 0 HE2 PHE A 35 2.866 -5.662 -2.270 1.00 0.32 H new ATOM 0 HZ PHE A 35 2.482 -3.293 -2.303 1.00 0.35 H new ATOM 526 N GLU A 36 9.398 -7.078 -0.006 1.00 0.37 N ATOM 527 CA GLU A 36 10.558 -7.760 0.570 1.00 0.47 C ATOM 528 C GLU A 36 11.869 -7.132 0.071 1.00 0.46 C ATOM 529 O GLU A 36 12.864 -7.101 0.778 1.00 0.51 O ATOM 530 CB GLU A 36 10.545 -9.277 0.285 1.00 0.64 C ATOM 531 CG GLU A 36 10.571 -9.670 -1.192 1.00 1.56 C ATOM 532 CD GLU A 36 10.728 -11.161 -1.383 1.00 2.12 C ATOM 533 OE1 GLU A 36 9.715 -11.877 -1.392 1.00 2.45 O ATOM 534 OE2 GLU A 36 11.866 -11.648 -1.552 1.00 2.79 O ATOM 0 H GLU A 36 8.773 -7.688 -0.532 1.00 0.37 H new ATOM 0 HA GLU A 36 10.496 -7.630 1.650 1.00 0.47 H new ATOM 0 HB2 GLU A 36 11.406 -9.729 0.778 1.00 0.64 H new ATOM 0 HB3 GLU A 36 9.654 -9.707 0.742 1.00 0.64 H new ATOM 0 HG2 GLU A 36 9.649 -9.339 -1.671 1.00 1.56 H new ATOM 0 HG3 GLU A 36 11.392 -9.153 -1.689 1.00 1.56 H new ATOM 541 N ASP A 37 11.822 -6.587 -1.130 1.00 0.44 N ATOM 542 CA ASP A 37 12.982 -5.985 -1.765 1.00 0.50 C ATOM 543 C ASP A 37 13.188 -4.547 -1.291 1.00 0.48 C ATOM 544 O ASP A 37 14.327 -4.074 -1.152 1.00 0.60 O ATOM 545 CB ASP A 37 12.838 -6.040 -3.292 1.00 0.57 C ATOM 546 CG ASP A 37 13.928 -5.284 -4.010 1.00 0.68 C ATOM 547 OD1 ASP A 37 15.077 -5.726 -3.979 1.00 0.74 O ATOM 548 OD2 ASP A 37 13.639 -4.223 -4.615 1.00 0.88 O ATOM 0 H ASP A 37 10.975 -6.549 -1.696 1.00 0.44 H new ATOM 0 HA ASP A 37 13.864 -6.557 -1.476 1.00 0.50 H new ATOM 0 HB2 ASP A 37 12.850 -7.081 -3.616 1.00 0.57 H new ATOM 0 HB3 ASP A 37 11.869 -5.629 -3.576 1.00 0.57 H new ATOM 553 N ILE A 38 12.102 -3.868 -0.974 1.00 0.40 N ATOM 554 CA ILE A 38 12.184 -2.482 -0.528 1.00 0.42 C ATOM 555 C ILE A 38 12.239 -2.375 0.998 1.00 0.42 C ATOM 556 O ILE A 38 11.931 -1.327 1.578 1.00 0.50 O ATOM 557 CB ILE A 38 11.050 -1.582 -1.098 1.00 0.47 C ATOM 558 CG1 ILE A 38 9.664 -2.115 -0.700 1.00 0.47 C ATOM 559 CG2 ILE A 38 11.176 -1.469 -2.613 1.00 0.56 C ATOM 560 CD1 ILE A 38 8.507 -1.253 -1.165 1.00 0.60 C ATOM 0 H ILE A 38 11.156 -4.247 -1.015 1.00 0.40 H new ATOM 0 HA ILE A 38 13.122 -2.104 -0.935 1.00 0.42 H new ATOM 0 HB ILE A 38 11.155 -0.586 -0.667 1.00 0.47 H new ATOM 0 HG12 ILE A 38 9.542 -3.118 -1.109 1.00 0.47 H new ATOM 0 HG13 ILE A 38 9.621 -2.206 0.385 1.00 0.47 H new ATOM 0 HG21 ILE A 38 10.376 -0.837 -2.998 1.00 0.56 H new ATOM 0 HG22 ILE A 38 12.141 -1.029 -2.866 1.00 0.56 H new ATOM 0 HG23 ILE A 38 11.101 -2.461 -3.059 1.00 0.56 H new ATOM 0 HD11 ILE A 38 7.567 -1.701 -0.842 1.00 0.60 H new ATOM 0 HD12 ILE A 38 8.600 -0.256 -0.735 1.00 0.60 H new ATOM 0 HD13 ILE A 38 8.521 -1.182 -2.253 1.00 0.60 H new ATOM 572 N GLY A 39 12.714 -3.443 1.624 1.00 0.42 N ATOM 573 CA GLY A 39 12.907 -3.476 3.064 1.00 0.50 C ATOM 574 C GLY A 39 11.616 -3.414 3.849 1.00 0.47 C ATOM 575 O GLY A 39 11.557 -2.794 4.913 1.00 0.66 O ATOM 0 H GLY A 39 12.975 -4.307 1.149 1.00 0.42 H new ATOM 0 HA2 GLY A 39 13.441 -4.388 3.330 1.00 0.50 H new ATOM 0 HA3 GLY A 39 13.541 -2.639 3.357 1.00 0.50 H new ATOM 579 N TYR A 40 10.589 -4.041 3.334 1.00 0.36 N ATOM 580 CA TYR A 40 9.310 -4.063 3.988 1.00 0.36 C ATOM 581 C TYR A 40 8.925 -5.447 4.433 1.00 0.42 C ATOM 582 O TYR A 40 8.901 -6.384 3.643 1.00 0.59 O ATOM 583 CB TYR A 40 8.222 -3.479 3.098 1.00 0.36 C ATOM 584 CG TYR A 40 7.726 -2.156 3.575 1.00 0.49 C ATOM 585 CD1 TYR A 40 8.361 -0.992 3.182 1.00 0.70 C ATOM 586 CD2 TYR A 40 6.620 -2.061 4.400 1.00 0.64 C ATOM 587 CE1 TYR A 40 7.913 0.234 3.598 1.00 0.95 C ATOM 588 CE2 TYR A 40 6.159 -0.834 4.818 1.00 0.90 C ATOM 589 CZ TYR A 40 6.804 0.271 4.509 1.00 1.04 C ATOM 590 OH TYR A 40 6.363 1.536 4.813 1.00 1.33 O ATOM 0 H TYR A 40 10.618 -4.549 2.450 1.00 0.36 H new ATOM 0 HA TYR A 40 9.406 -3.440 4.877 1.00 0.36 H new ATOM 0 HB2 TYR A 40 8.608 -3.372 2.084 1.00 0.36 H new ATOM 0 HB3 TYR A 40 7.387 -4.178 3.049 1.00 0.36 H new ATOM 0 HD1 TYR A 40 9.225 -1.050 2.536 1.00 0.70 H new ATOM 0 HD2 TYR A 40 6.113 -2.959 4.719 1.00 0.64 H new ATOM 0 HE1 TYR A 40 8.380 1.144 3.251 1.00 0.95 H new ATOM 0 HE2 TYR A 40 5.256 -0.777 5.407 1.00 0.90 H new ATOM 0 HH TYR A 40 6.433 2.106 4.019 1.00 1.33 H new ATOM 600 N ASP A 41 8.689 -5.586 5.708 1.00 0.42 N ATOM 601 CA ASP A 41 8.174 -6.824 6.261 1.00 0.51 C ATOM 602 C ASP A 41 6.692 -6.772 6.189 1.00 0.44 C ATOM 603 O ASP A 41 6.118 -5.696 6.280 1.00 0.38 O ATOM 604 CB ASP A 41 8.561 -7.019 7.718 1.00 0.67 C ATOM 605 CG ASP A 41 10.041 -7.112 7.941 1.00 0.89 C ATOM 606 OD1 ASP A 41 10.628 -8.156 7.605 1.00 1.06 O ATOM 607 OD2 ASP A 41 10.647 -6.147 8.449 1.00 0.99 O ATOM 0 H ASP A 41 8.845 -4.851 6.398 1.00 0.42 H new ATOM 0 HA ASP A 41 8.596 -7.649 5.687 1.00 0.51 H new ATOM 0 HB2 ASP A 41 8.166 -6.189 8.304 1.00 0.67 H new ATOM 0 HB3 ASP A 41 8.088 -7.927 8.092 1.00 0.67 H new ATOM 612 N SER A 42 6.071 -7.903 6.026 1.00 0.51 N ATOM 613 CA SER A 42 4.632 -7.992 5.951 1.00 0.48 C ATOM 614 C SER A 42 3.910 -7.357 7.161 1.00 0.41 C ATOM 615 O SER A 42 2.849 -6.772 7.010 1.00 0.37 O ATOM 616 CB SER A 42 4.216 -9.418 5.682 1.00 0.59 C ATOM 617 OG SER A 42 4.805 -10.319 6.609 1.00 1.03 O ATOM 0 H SER A 42 6.548 -8.801 5.940 1.00 0.51 H new ATOM 0 HA SER A 42 4.305 -7.385 5.107 1.00 0.48 H new ATOM 0 HB2 SER A 42 3.130 -9.497 5.737 1.00 0.59 H new ATOM 0 HB3 SER A 42 4.505 -9.697 4.669 1.00 0.59 H new ATOM 0 HG SER A 42 4.514 -11.233 6.407 1.00 1.03 H new ATOM 623 N LEU A 43 4.512 -7.445 8.349 1.00 0.45 N ATOM 624 CA LEU A 43 3.927 -6.840 9.544 1.00 0.46 C ATOM 625 C LEU A 43 3.935 -5.312 9.388 1.00 0.41 C ATOM 626 O LEU A 43 2.934 -4.639 9.652 1.00 0.41 O ATOM 627 CB LEU A 43 4.691 -7.319 10.816 1.00 0.59 C ATOM 628 CG LEU A 43 4.092 -6.993 12.210 1.00 0.75 C ATOM 629 CD1 LEU A 43 4.763 -7.849 13.266 1.00 1.56 C ATOM 630 CD2 LEU A 43 4.285 -5.534 12.580 1.00 1.24 C ATOM 0 H LEU A 43 5.398 -7.926 8.507 1.00 0.45 H new ATOM 0 HA LEU A 43 2.891 -7.157 9.664 1.00 0.46 H new ATOM 0 HB2 LEU A 43 4.801 -8.401 10.748 1.00 0.59 H new ATOM 0 HB3 LEU A 43 5.694 -6.894 10.779 1.00 0.59 H new ATOM 0 HG LEU A 43 3.023 -7.202 12.163 1.00 0.75 H new ATOM 0 HD11 LEU A 43 4.341 -7.618 14.244 1.00 1.56 H new ATOM 0 HD12 LEU A 43 4.598 -8.902 13.039 1.00 1.56 H new ATOM 0 HD13 LEU A 43 5.833 -7.643 13.275 1.00 1.56 H new ATOM 0 HD21 LEU A 43 3.852 -5.347 13.563 1.00 1.24 H new ATOM 0 HD22 LEU A 43 5.350 -5.302 12.603 1.00 1.24 H new ATOM 0 HD23 LEU A 43 3.792 -4.903 11.840 1.00 1.24 H new ATOM 642 N ALA A 44 5.060 -4.778 8.932 1.00 0.39 N ATOM 643 CA ALA A 44 5.185 -3.349 8.665 1.00 0.39 C ATOM 644 C ALA A 44 4.245 -2.944 7.530 1.00 0.34 C ATOM 645 O ALA A 44 3.634 -1.890 7.565 1.00 0.40 O ATOM 646 CB ALA A 44 6.623 -2.989 8.334 1.00 0.43 C ATOM 0 H ALA A 44 5.905 -5.316 8.738 1.00 0.39 H new ATOM 0 HA ALA A 44 4.901 -2.798 9.562 1.00 0.39 H new ATOM 0 HB1 ALA A 44 6.694 -1.919 8.138 1.00 0.43 H new ATOM 0 HB2 ALA A 44 7.266 -3.248 9.175 1.00 0.43 H new ATOM 0 HB3 ALA A 44 6.942 -3.542 7.450 1.00 0.43 H new ATOM 652 N LEU A 45 4.123 -3.829 6.555 1.00 0.29 N ATOM 653 CA LEU A 45 3.258 -3.644 5.398 1.00 0.28 C ATOM 654 C LEU A 45 1.782 -3.552 5.817 1.00 0.25 C ATOM 655 O LEU A 45 1.011 -2.750 5.268 1.00 0.26 O ATOM 656 CB LEU A 45 3.482 -4.804 4.416 1.00 0.30 C ATOM 657 CG LEU A 45 2.667 -4.797 3.130 1.00 0.33 C ATOM 658 CD1 LEU A 45 2.935 -3.534 2.343 1.00 0.43 C ATOM 659 CD2 LEU A 45 3.007 -6.020 2.297 1.00 0.38 C ATOM 0 H LEU A 45 4.631 -4.713 6.544 1.00 0.29 H new ATOM 0 HA LEU A 45 3.510 -2.703 4.909 1.00 0.28 H new ATOM 0 HB2 LEU A 45 4.538 -4.818 4.146 1.00 0.30 H new ATOM 0 HB3 LEU A 45 3.275 -5.736 4.942 1.00 0.30 H new ATOM 0 HG LEU A 45 1.607 -4.825 3.384 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.345 -3.544 1.427 1.00 0.43 H new ATOM 0 HD12 LEU A 45 2.659 -2.666 2.942 1.00 0.43 H new ATOM 0 HD13 LEU A 45 3.994 -3.480 2.092 1.00 0.43 H new ATOM 0 HD21 LEU A 45 2.421 -6.009 1.378 1.00 0.38 H new ATOM 0 HD22 LEU A 45 4.069 -6.008 2.050 1.00 0.38 H new ATOM 0 HD23 LEU A 45 2.776 -6.922 2.864 1.00 0.38 H new ATOM 671 N MET A 46 1.383 -4.366 6.789 1.00 0.24 N ATOM 672 CA MET A 46 0.014 -4.307 7.295 1.00 0.23 C ATOM 673 C MET A 46 -0.264 -2.972 7.950 1.00 0.25 C ATOM 674 O MET A 46 -1.369 -2.509 7.912 1.00 0.27 O ATOM 675 CB MET A 46 -0.335 -5.425 8.273 1.00 0.27 C ATOM 676 CG MET A 46 -0.239 -6.828 7.713 1.00 0.34 C ATOM 677 SD MET A 46 -0.717 -8.090 8.917 1.00 0.50 S ATOM 678 CE MET A 46 0.461 -7.785 10.238 1.00 1.49 C ATOM 0 H MET A 46 1.976 -5.064 7.237 1.00 0.24 H new ATOM 0 HA MET A 46 -0.619 -4.439 6.417 1.00 0.23 H new ATOM 0 HB2 MET A 46 0.327 -5.350 9.136 1.00 0.27 H new ATOM 0 HB3 MET A 46 -1.351 -5.265 8.635 1.00 0.27 H new ATOM 0 HG2 MET A 46 -0.878 -6.909 6.834 1.00 0.34 H new ATOM 0 HG3 MET A 46 0.783 -7.014 7.383 1.00 0.34 H new ATOM 0 HE1 MET A 46 1.175 -8.607 10.285 1.00 1.49 H new ATOM 0 HE2 MET A 46 0.992 -6.853 10.044 1.00 1.49 H new ATOM 0 HE3 MET A 46 -0.069 -7.709 11.188 1.00 1.49 H new ATOM 688 N GLU A 47 0.763 -2.363 8.546 1.00 0.29 N ATOM 689 CA GLU A 47 0.644 -1.047 9.201 1.00 0.34 C ATOM 690 C GLU A 47 0.305 0.032 8.164 1.00 0.32 C ATOM 691 O GLU A 47 -0.448 0.976 8.435 1.00 0.36 O ATOM 692 CB GLU A 47 1.952 -0.692 9.901 1.00 0.45 C ATOM 693 CG GLU A 47 1.916 0.604 10.688 1.00 0.58 C ATOM 694 CD GLU A 47 3.264 0.979 11.229 1.00 1.03 C ATOM 695 OE1 GLU A 47 3.886 0.173 11.938 1.00 1.25 O ATOM 696 OE2 GLU A 47 3.754 2.080 10.936 1.00 1.88 O ATOM 0 H GLU A 47 1.701 -2.762 8.591 1.00 0.29 H new ATOM 0 HA GLU A 47 -0.157 -1.096 9.939 1.00 0.34 H new ATOM 0 HB2 GLU A 47 2.219 -1.505 10.577 1.00 0.45 H new ATOM 0 HB3 GLU A 47 2.742 -0.626 9.153 1.00 0.45 H new ATOM 0 HG2 GLU A 47 1.548 1.405 10.047 1.00 0.58 H new ATOM 0 HG3 GLU A 47 1.210 0.506 11.513 1.00 0.58 H new ATOM 703 N THR A 48 0.841 -0.153 6.985 1.00 0.30 N ATOM 704 CA THR A 48 0.652 0.732 5.861 1.00 0.33 C ATOM 705 C THR A 48 -0.814 0.684 5.508 1.00 0.29 C ATOM 706 O THR A 48 -1.531 1.698 5.556 1.00 0.33 O ATOM 707 CB THR A 48 1.472 0.210 4.664 1.00 0.36 C ATOM 708 OG1 THR A 48 2.835 0.031 5.059 1.00 0.42 O ATOM 709 CG2 THR A 48 1.403 1.172 3.494 1.00 0.45 C ATOM 0 H THR A 48 1.441 -0.950 6.772 1.00 0.30 H new ATOM 0 HA THR A 48 0.971 1.747 6.100 1.00 0.33 H new ATOM 0 HB THR A 48 1.049 -0.744 4.348 1.00 0.36 H new ATOM 0 HG1 THR A 48 3.150 0.836 5.520 1.00 0.42 H new ATOM 0 HG21 THR A 48 1.990 0.778 2.664 1.00 0.45 H new ATOM 0 HG22 THR A 48 0.366 1.290 3.181 1.00 0.45 H new ATOM 0 HG23 THR A 48 1.803 2.140 3.795 1.00 0.45 H new ATOM 717 N ALA A 49 -1.252 -0.523 5.185 1.00 0.25 N ATOM 718 CA ALA A 49 -2.624 -0.800 4.881 1.00 0.24 C ATOM 719 C ALA A 49 -3.519 -0.369 6.044 1.00 0.22 C ATOM 720 O ALA A 49 -4.579 0.170 5.830 1.00 0.23 O ATOM 721 CB ALA A 49 -2.794 -2.283 4.586 1.00 0.27 C ATOM 0 H ALA A 49 -0.646 -1.341 5.129 1.00 0.25 H new ATOM 0 HA ALA A 49 -2.920 -0.234 3.998 1.00 0.24 H new ATOM 0 HB1 ALA A 49 -3.839 -2.491 4.355 1.00 0.27 H new ATOM 0 HB2 ALA A 49 -2.172 -2.558 3.734 1.00 0.27 H new ATOM 0 HB3 ALA A 49 -2.493 -2.864 5.457 1.00 0.27 H new ATOM 727 N ALA A 50 -3.040 -0.580 7.269 1.00 0.23 N ATOM 728 CA ALA A 50 -3.768 -0.237 8.479 1.00 0.26 C ATOM 729 C ALA A 50 -4.133 1.237 8.541 1.00 0.28 C ATOM 730 O ALA A 50 -5.286 1.589 8.825 1.00 0.30 O ATOM 731 CB ALA A 50 -3.022 -0.648 9.740 1.00 0.33 C ATOM 0 H ALA A 50 -2.127 -0.998 7.446 1.00 0.23 H new ATOM 0 HA ALA A 50 -4.695 -0.809 8.434 1.00 0.26 H new ATOM 0 HB1 ALA A 50 -3.608 -0.370 10.616 1.00 0.33 H new ATOM 0 HB2 ALA A 50 -2.866 -1.727 9.735 1.00 0.33 H new ATOM 0 HB3 ALA A 50 -2.057 -0.142 9.773 1.00 0.33 H new ATOM 737 N ARG A 51 -3.152 2.099 8.270 1.00 0.31 N ATOM 738 CA ARG A 51 -3.374 3.543 8.276 1.00 0.37 C ATOM 739 C ARG A 51 -4.357 3.915 7.169 1.00 0.36 C ATOM 740 O ARG A 51 -5.220 4.766 7.352 1.00 0.40 O ATOM 741 CB ARG A 51 -2.047 4.327 8.141 1.00 0.45 C ATOM 742 CG ARG A 51 -1.064 4.082 9.293 1.00 0.54 C ATOM 743 CD ARG A 51 0.222 4.903 9.155 1.00 0.70 C ATOM 744 NE ARG A 51 -0.003 6.360 9.278 1.00 1.59 N ATOM 745 CZ ARG A 51 0.978 7.291 9.373 1.00 1.76 C ATOM 746 NH1 ARG A 51 2.239 6.934 9.601 1.00 1.27 N ATOM 747 NH2 ARG A 51 0.683 8.581 9.316 1.00 2.84 N ATOM 0 H ARG A 51 -2.197 1.821 8.044 1.00 0.31 H new ATOM 0 HA ARG A 51 -3.805 3.823 9.237 1.00 0.37 H new ATOM 0 HB2 ARG A 51 -1.567 4.052 7.202 1.00 0.45 H new ATOM 0 HB3 ARG A 51 -2.269 5.393 8.086 1.00 0.45 H new ATOM 0 HG2 ARG A 51 -1.548 4.329 10.238 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -0.812 3.022 9.331 1.00 0.54 H new ATOM 0 HD2 ARG A 51 0.932 4.585 9.918 1.00 0.70 H new ATOM 0 HD3 ARG A 51 0.678 4.692 8.188 1.00 0.70 H new ATOM 0 HE ARG A 51 -0.968 6.689 9.292 1.00 1.59 H new ATOM 0 HH11 ARG A 51 2.479 5.948 9.707 1.00 1.27 H new ATOM 0 HH12 ARG A 51 2.966 7.646 9.670 1.00 1.27 H new ATOM 0 HH21 ARG A 51 -0.286 8.878 9.200 1.00 2.84 H new ATOM 0 HH22 ARG A 51 1.425 9.277 9.388 1.00 2.84 H new ATOM 761 N LEU A 52 -4.254 3.217 6.051 1.00 0.32 N ATOM 762 CA LEU A 52 -5.158 3.391 4.926 1.00 0.34 C ATOM 763 C LEU A 52 -6.585 2.981 5.295 1.00 0.33 C ATOM 764 O LEU A 52 -7.541 3.708 4.994 1.00 0.37 O ATOM 765 CB LEU A 52 -4.648 2.596 3.731 1.00 0.35 C ATOM 766 CG LEU A 52 -3.373 3.131 3.092 1.00 0.43 C ATOM 767 CD1 LEU A 52 -2.815 2.130 2.100 1.00 0.90 C ATOM 768 CD2 LEU A 52 -3.664 4.455 2.397 1.00 0.69 C ATOM 0 H LEU A 52 -3.536 2.509 5.897 1.00 0.32 H new ATOM 0 HA LEU A 52 -5.186 4.447 4.658 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -4.473 1.568 4.047 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -5.431 2.568 2.973 1.00 0.35 H new ATOM 0 HG LEU A 52 -2.629 3.292 3.872 1.00 0.43 H new ATOM 0 HD11 LEU A 52 -1.904 2.529 1.653 1.00 0.90 H new ATOM 0 HD12 LEU A 52 -2.588 1.196 2.614 1.00 0.90 H new ATOM 0 HD13 LEU A 52 -3.551 1.944 1.318 1.00 0.90 H new ATOM 0 HD21 LEU A 52 -2.750 4.835 1.941 1.00 0.69 H new ATOM 0 HD22 LEU A 52 -4.418 4.303 1.625 1.00 0.69 H new ATOM 0 HD23 LEU A 52 -4.032 5.176 3.127 1.00 0.69 H new ATOM 780 N GLU A 53 -6.719 1.828 5.961 1.00 0.29 N ATOM 781 CA GLU A 53 -8.008 1.340 6.451 1.00 0.32 C ATOM 782 C GLU A 53 -8.638 2.369 7.340 1.00 0.35 C ATOM 783 O GLU A 53 -9.784 2.752 7.144 1.00 0.42 O ATOM 784 CB GLU A 53 -7.863 0.068 7.280 1.00 0.32 C ATOM 785 CG GLU A 53 -7.337 -1.130 6.550 1.00 0.34 C ATOM 786 CD GLU A 53 -7.373 -2.345 7.420 1.00 0.40 C ATOM 787 OE1 GLU A 53 -6.382 -2.605 8.131 1.00 0.46 O ATOM 788 OE2 GLU A 53 -8.369 -3.091 7.386 1.00 0.48 O ATOM 0 H GLU A 53 -5.936 1.210 6.174 1.00 0.29 H new ATOM 0 HA GLU A 53 -8.618 1.136 5.571 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -7.201 0.278 8.120 1.00 0.32 H new ATOM 0 HB3 GLU A 53 -8.838 -0.184 7.698 1.00 0.32 H new ATOM 0 HG2 GLU A 53 -7.931 -1.303 5.652 1.00 0.34 H new ATOM 0 HG3 GLU A 53 -6.314 -0.942 6.224 1.00 0.34 H new ATOM 795 N SER A 54 -7.852 2.830 8.290 1.00 0.35 N ATOM 796 CA SER A 54 -8.276 3.781 9.279 1.00 0.41 C ATOM 797 C SER A 54 -8.693 5.099 8.601 1.00 0.45 C ATOM 798 O SER A 54 -9.724 5.687 8.944 1.00 0.55 O ATOM 799 CB SER A 54 -7.113 3.999 10.279 1.00 0.47 C ATOM 800 OG SER A 54 -7.505 4.733 11.435 1.00 1.19 O ATOM 0 H SER A 54 -6.879 2.543 8.393 1.00 0.35 H new ATOM 0 HA SER A 54 -9.144 3.406 9.821 1.00 0.41 H new ATOM 0 HB2 SER A 54 -6.719 3.030 10.586 1.00 0.47 H new ATOM 0 HB3 SER A 54 -6.303 4.528 9.777 1.00 0.47 H new ATOM 0 HG SER A 54 -6.735 4.840 12.031 1.00 1.19 H new ATOM 806 N ARG A 55 -7.901 5.538 7.629 1.00 0.44 N ATOM 807 CA ARG A 55 -8.158 6.783 6.923 1.00 0.54 C ATOM 808 C ARG A 55 -9.448 6.716 6.096 1.00 0.56 C ATOM 809 O ARG A 55 -10.333 7.537 6.261 1.00 0.68 O ATOM 810 CB ARG A 55 -6.993 7.136 5.981 1.00 0.63 C ATOM 811 CG ARG A 55 -7.094 8.538 5.384 1.00 0.83 C ATOM 812 CD ARG A 55 -6.126 8.752 4.222 1.00 1.08 C ATOM 813 NE ARG A 55 -4.711 8.518 4.555 1.00 1.65 N ATOM 814 CZ ARG A 55 -3.728 8.366 3.631 1.00 2.21 C ATOM 815 NH1 ARG A 55 -4.015 8.348 2.322 1.00 2.35 N ATOM 816 NH2 ARG A 55 -2.461 8.223 4.007 1.00 3.07 N ATOM 0 H ARG A 55 -7.068 5.043 7.311 1.00 0.44 H new ATOM 0 HA ARG A 55 -8.264 7.553 7.687 1.00 0.54 H new ATOM 0 HB2 ARG A 55 -6.055 7.050 6.529 1.00 0.63 H new ATOM 0 HB3 ARG A 55 -6.957 6.407 5.171 1.00 0.63 H new ATOM 0 HG2 ARG A 55 -8.114 8.710 5.039 1.00 0.83 H new ATOM 0 HG3 ARG A 55 -6.892 9.275 6.161 1.00 0.83 H new ATOM 0 HD2 ARG A 55 -6.408 8.089 3.404 1.00 1.08 H new ATOM 0 HD3 ARG A 55 -6.236 9.773 3.857 1.00 1.08 H new ATOM 0 HE ARG A 55 -4.453 8.467 5.541 1.00 1.65 H new ATOM 0 HH11 ARG A 55 -4.981 8.449 2.010 1.00 2.35 H new ATOM 0 HH12 ARG A 55 -3.268 8.233 1.638 1.00 2.35 H new ATOM 0 HH21 ARG A 55 -2.220 8.227 4.998 1.00 3.07 H new ATOM 0 HH22 ARG A 55 -1.730 8.109 3.304 1.00 3.07 H new ATOM 830 N TYR A 56 -9.567 5.697 5.263 1.00 0.50 N ATOM 831 CA TYR A 56 -10.654 5.646 4.283 1.00 0.57 C ATOM 832 C TYR A 56 -11.893 4.903 4.758 1.00 0.61 C ATOM 833 O TYR A 56 -12.972 5.083 4.194 1.00 0.74 O ATOM 834 CB TYR A 56 -10.152 5.080 2.942 1.00 0.62 C ATOM 835 CG TYR A 56 -9.111 5.954 2.287 1.00 0.67 C ATOM 836 CD1 TYR A 56 -9.472 7.150 1.678 1.00 0.75 C ATOM 837 CD2 TYR A 56 -7.775 5.594 2.285 1.00 0.74 C ATOM 838 CE1 TYR A 56 -8.527 7.963 1.094 1.00 0.85 C ATOM 839 CE2 TYR A 56 -6.826 6.399 1.698 1.00 0.85 C ATOM 840 CZ TYR A 56 -7.206 7.582 1.103 1.00 0.91 C ATOM 841 OH TYR A 56 -6.250 8.399 0.544 1.00 1.01 O ATOM 0 H TYR A 56 -8.934 4.897 5.240 1.00 0.50 H new ATOM 0 HA TYR A 56 -10.973 6.679 4.144 1.00 0.57 H new ATOM 0 HB2 TYR A 56 -9.734 4.087 3.107 1.00 0.62 H new ATOM 0 HB3 TYR A 56 -10.998 4.961 2.264 1.00 0.62 H new ATOM 0 HD1 TYR A 56 -10.510 7.446 1.663 1.00 0.75 H new ATOM 0 HD2 TYR A 56 -7.473 4.668 2.751 1.00 0.74 H new ATOM 0 HE1 TYR A 56 -8.821 8.894 0.632 1.00 0.85 H new ATOM 0 HE2 TYR A 56 -5.787 6.105 1.704 1.00 0.85 H new ATOM 0 HH TYR A 56 -6.532 9.334 0.623 1.00 1.01 H new ATOM 851 N GLY A 57 -11.762 4.104 5.791 1.00 0.58 N ATOM 852 CA GLY A 57 -12.902 3.354 6.275 1.00 0.66 C ATOM 853 C GLY A 57 -13.153 2.144 5.409 1.00 0.71 C ATOM 854 O GLY A 57 -14.260 1.927 4.920 1.00 0.93 O ATOM 0 H GLY A 57 -10.894 3.956 6.306 1.00 0.58 H new ATOM 0 HA2 GLY A 57 -12.727 3.040 7.304 1.00 0.66 H new ATOM 0 HA3 GLY A 57 -13.786 3.991 6.282 1.00 0.66 H new ATOM 858 N VAL A 58 -12.124 1.356 5.228 1.00 0.60 N ATOM 859 CA VAL A 58 -12.181 0.188 4.379 1.00 0.65 C ATOM 860 C VAL A 58 -11.492 -0.965 5.095 1.00 0.60 C ATOM 861 O VAL A 58 -10.528 -0.751 5.811 1.00 0.70 O ATOM 862 CB VAL A 58 -11.500 0.474 2.996 1.00 0.69 C ATOM 863 CG1 VAL A 58 -10.027 0.866 3.140 1.00 1.09 C ATOM 864 CG2 VAL A 58 -11.660 -0.701 2.039 1.00 1.16 C ATOM 0 H VAL A 58 -11.216 1.506 5.667 1.00 0.60 H new ATOM 0 HA VAL A 58 -13.221 -0.074 4.182 1.00 0.65 H new ATOM 0 HB VAL A 58 -12.020 1.331 2.568 1.00 0.69 H new ATOM 0 HG11 VAL A 58 -9.602 1.053 2.154 1.00 1.09 H new ATOM 0 HG12 VAL A 58 -9.948 1.768 3.746 1.00 1.09 H new ATOM 0 HG13 VAL A 58 -9.480 0.056 3.623 1.00 1.09 H new ATOM 0 HG21 VAL A 58 -11.176 -0.467 1.091 1.00 1.16 H new ATOM 0 HG22 VAL A 58 -11.199 -1.589 2.472 1.00 1.16 H new ATOM 0 HG23 VAL A 58 -12.720 -0.889 1.868 1.00 1.16 H new ATOM 874 N SER A 59 -12.036 -2.138 4.983 1.00 0.62 N ATOM 875 CA SER A 59 -11.487 -3.305 5.611 1.00 0.67 C ATOM 876 C SER A 59 -10.552 -4.081 4.675 1.00 0.59 C ATOM 877 O SER A 59 -10.977 -4.582 3.616 1.00 0.72 O ATOM 878 CB SER A 59 -12.643 -4.160 6.087 1.00 0.92 C ATOM 879 OG SER A 59 -13.725 -4.100 5.142 1.00 1.87 O ATOM 0 H SER A 59 -12.885 -2.316 4.446 1.00 0.62 H new ATOM 0 HA SER A 59 -10.868 -3.009 6.458 1.00 0.67 H new ATOM 0 HB2 SER A 59 -12.315 -5.192 6.211 1.00 0.92 H new ATOM 0 HB3 SER A 59 -12.983 -3.814 7.063 1.00 0.92 H new ATOM 0 HG SER A 59 -14.467 -4.657 5.458 1.00 1.87 H new ATOM 885 N ILE A 60 -9.291 -4.131 5.035 1.00 0.48 N ATOM 886 CA ILE A 60 -8.305 -4.887 4.300 1.00 0.45 C ATOM 887 C ILE A 60 -7.989 -6.166 5.082 1.00 0.51 C ATOM 888 O ILE A 60 -7.548 -6.094 6.237 1.00 0.57 O ATOM 889 CB ILE A 60 -6.991 -4.082 4.090 1.00 0.40 C ATOM 890 CG1 ILE A 60 -7.272 -2.764 3.351 1.00 0.40 C ATOM 891 CG2 ILE A 60 -5.969 -4.916 3.314 1.00 0.43 C ATOM 892 CD1 ILE A 60 -6.045 -1.888 3.187 1.00 0.41 C ATOM 0 H ILE A 60 -8.918 -3.645 5.851 1.00 0.48 H new ATOM 0 HA ILE A 60 -8.714 -5.117 3.316 1.00 0.45 H new ATOM 0 HB ILE A 60 -6.577 -3.846 5.070 1.00 0.40 H new ATOM 0 HG12 ILE A 60 -7.682 -2.989 2.366 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -8.036 -2.208 3.895 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -5.056 -4.337 3.176 1.00 0.43 H new ATOM 0 HG22 ILE A 60 -5.742 -5.824 3.872 1.00 0.43 H new ATOM 0 HG23 ILE A 60 -6.380 -5.182 2.340 1.00 0.43 H new ATOM 0 HD11 ILE A 60 -6.318 -0.975 2.657 1.00 0.41 H new ATOM 0 HD12 ILE A 60 -5.647 -1.632 4.169 1.00 0.41 H new ATOM 0 HD13 ILE A 60 -5.287 -2.426 2.617 1.00 0.41 H new ATOM 904 N PRO A 61 -8.259 -7.342 4.501 1.00 0.58 N ATOM 905 CA PRO A 61 -7.962 -8.629 5.144 1.00 0.66 C ATOM 906 C PRO A 61 -6.464 -8.749 5.493 1.00 0.56 C ATOM 907 O PRO A 61 -5.607 -8.633 4.612 1.00 0.44 O ATOM 908 CB PRO A 61 -8.359 -9.654 4.074 1.00 0.78 C ATOM 909 CG PRO A 61 -9.347 -8.944 3.224 1.00 0.87 C ATOM 910 CD PRO A 61 -8.887 -7.522 3.179 1.00 0.66 C ATOM 0 HA PRO A 61 -8.491 -8.764 6.087 1.00 0.66 H new ATOM 0 HB2 PRO A 61 -7.495 -9.976 3.493 1.00 0.78 H new ATOM 0 HB3 PRO A 61 -8.792 -10.548 4.523 1.00 0.78 H new ATOM 0 HG2 PRO A 61 -9.386 -9.376 2.224 1.00 0.87 H new ATOM 0 HG3 PRO A 61 -10.351 -9.019 3.643 1.00 0.87 H new ATOM 0 HD2 PRO A 61 -8.179 -7.351 2.368 1.00 0.66 H new ATOM 0 HD3 PRO A 61 -9.718 -6.832 3.028 1.00 0.66 H new ATOM 918 N ASP A 62 -6.179 -8.987 6.776 1.00 0.67 N ATOM 919 CA ASP A 62 -4.799 -9.020 7.343 1.00 0.67 C ATOM 920 C ASP A 62 -3.842 -9.903 6.566 1.00 0.54 C ATOM 921 O ASP A 62 -2.729 -9.483 6.239 1.00 0.52 O ATOM 922 CB ASP A 62 -4.783 -9.498 8.801 1.00 0.90 C ATOM 923 CG ASP A 62 -5.475 -8.591 9.781 1.00 1.18 C ATOM 924 OD1 ASP A 62 -4.825 -7.705 10.350 1.00 1.83 O ATOM 925 OD2 ASP A 62 -6.678 -8.786 10.041 1.00 1.29 O ATOM 0 H ASP A 62 -6.902 -9.167 7.473 1.00 0.67 H new ATOM 0 HA ASP A 62 -4.463 -7.985 7.274 1.00 0.67 H new ATOM 0 HB2 ASP A 62 -5.250 -10.482 8.849 1.00 0.90 H new ATOM 0 HB3 ASP A 62 -3.746 -9.622 9.115 1.00 0.90 H new ATOM 930 N ASP A 63 -4.264 -11.116 6.252 1.00 0.56 N ATOM 931 CA ASP A 63 -3.378 -12.070 5.569 1.00 0.55 C ATOM 932 C ASP A 63 -3.133 -11.644 4.158 1.00 0.44 C ATOM 933 O ASP A 63 -2.054 -11.822 3.632 1.00 0.46 O ATOM 934 CB ASP A 63 -3.913 -13.512 5.589 1.00 0.75 C ATOM 935 CG ASP A 63 -3.903 -14.146 6.956 1.00 1.54 C ATOM 936 OD1 ASP A 63 -2.845 -14.706 7.364 1.00 1.84 O ATOM 937 OD2 ASP A 63 -4.935 -14.087 7.664 1.00 2.34 O ATOM 0 H ASP A 63 -5.200 -11.469 6.452 1.00 0.56 H new ATOM 0 HA ASP A 63 -2.441 -12.066 6.125 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -4.933 -13.517 5.204 1.00 0.75 H new ATOM 0 HB3 ASP A 63 -3.314 -14.121 4.912 1.00 0.75 H new ATOM 942 N VAL A 64 -4.120 -11.021 3.562 1.00 0.41 N ATOM 943 CA VAL A 64 -3.991 -10.549 2.200 1.00 0.40 C ATOM 944 C VAL A 64 -3.073 -9.325 2.193 1.00 0.34 C ATOM 945 O VAL A 64 -2.205 -9.203 1.341 1.00 0.41 O ATOM 946 CB VAL A 64 -5.373 -10.203 1.581 1.00 0.52 C ATOM 947 CG1 VAL A 64 -5.225 -9.744 0.137 1.00 0.65 C ATOM 948 CG2 VAL A 64 -6.303 -11.406 1.652 1.00 0.66 C ATOM 0 H VAL A 64 -5.022 -10.828 3.996 1.00 0.41 H new ATOM 0 HA VAL A 64 -3.560 -11.341 1.588 1.00 0.40 H new ATOM 0 HB VAL A 64 -5.805 -9.386 2.159 1.00 0.52 H new ATOM 0 HG11 VAL A 64 -6.207 -9.508 -0.272 1.00 0.65 H new ATOM 0 HG12 VAL A 64 -4.594 -8.856 0.100 1.00 0.65 H new ATOM 0 HG13 VAL A 64 -4.768 -10.539 -0.452 1.00 0.65 H new ATOM 0 HG21 VAL A 64 -7.267 -11.147 1.214 1.00 0.66 H new ATOM 0 HG22 VAL A 64 -5.865 -12.237 1.100 1.00 0.66 H new ATOM 0 HG23 VAL A 64 -6.444 -11.696 2.693 1.00 0.66 H new ATOM 958 N ALA A 65 -3.255 -8.463 3.189 1.00 0.33 N ATOM 959 CA ALA A 65 -2.442 -7.261 3.382 1.00 0.39 C ATOM 960 C ALA A 65 -0.957 -7.601 3.511 1.00 0.41 C ATOM 961 O ALA A 65 -0.109 -6.847 3.079 1.00 0.51 O ATOM 962 CB ALA A 65 -2.910 -6.505 4.621 1.00 0.46 C ATOM 0 H ALA A 65 -3.981 -8.579 3.896 1.00 0.33 H new ATOM 0 HA ALA A 65 -2.568 -6.631 2.502 1.00 0.39 H new ATOM 0 HB1 ALA A 65 -2.299 -5.613 4.755 1.00 0.46 H new ATOM 0 HB2 ALA A 65 -3.953 -6.215 4.498 1.00 0.46 H new ATOM 0 HB3 ALA A 65 -2.813 -7.146 5.497 1.00 0.46 H new ATOM 968 N GLY A 66 -0.662 -8.741 4.108 1.00 0.40 N ATOM 969 CA GLY A 66 0.717 -9.152 4.263 1.00 0.48 C ATOM 970 C GLY A 66 1.216 -9.989 3.096 1.00 0.48 C ATOM 971 O GLY A 66 2.422 -10.147 2.903 1.00 0.61 O ATOM 0 H GLY A 66 -1.351 -9.390 4.489 1.00 0.40 H new ATOM 0 HA2 GLY A 66 1.346 -8.268 4.365 1.00 0.48 H new ATOM 0 HA3 GLY A 66 0.820 -9.724 5.185 1.00 0.48 H new ATOM 975 N ARG A 67 0.305 -10.515 2.309 1.00 0.43 N ATOM 976 CA ARG A 67 0.675 -11.379 1.200 1.00 0.48 C ATOM 977 C ARG A 67 0.641 -10.685 -0.147 1.00 0.36 C ATOM 978 O ARG A 67 0.797 -11.333 -1.191 1.00 0.40 O ATOM 979 CB ARG A 67 -0.138 -12.667 1.185 1.00 0.64 C ATOM 980 CG ARG A 67 0.236 -13.631 2.302 1.00 1.16 C ATOM 981 CD ARG A 67 -0.601 -14.891 2.254 1.00 1.45 C ATOM 982 NE ARG A 67 -0.480 -15.590 0.966 1.00 2.16 N ATOM 983 CZ ARG A 67 -1.280 -16.592 0.563 1.00 3.05 C ATOM 984 NH1 ARG A 67 -2.143 -17.145 1.414 1.00 3.43 N ATOM 985 NH2 ARG A 67 -1.193 -17.057 -0.683 1.00 3.98 N ATOM 0 H ARG A 67 -0.698 -10.363 2.412 1.00 0.43 H new ATOM 0 HA ARG A 67 1.718 -11.645 1.375 1.00 0.48 H new ATOM 0 HB2 ARG A 67 -1.197 -12.421 1.267 1.00 0.64 H new ATOM 0 HB3 ARG A 67 0.000 -13.164 0.225 1.00 0.64 H new ATOM 0 HG2 ARG A 67 1.291 -13.891 2.221 1.00 1.16 H new ATOM 0 HG3 ARG A 67 0.102 -13.141 3.266 1.00 1.16 H new ATOM 0 HD2 ARG A 67 -0.294 -15.560 3.058 1.00 1.45 H new ATOM 0 HD3 ARG A 67 -1.646 -14.638 2.431 1.00 1.45 H new ATOM 0 HE ARG A 67 0.264 -15.294 0.334 1.00 2.16 H new ATOM 0 HH11 ARG A 67 -2.198 -16.808 2.375 1.00 3.43 H new ATOM 0 HH12 ARG A 67 -2.748 -17.905 1.104 1.00 3.43 H new ATOM 0 HH21 ARG A 67 -0.518 -16.652 -1.332 1.00 3.98 H new ATOM 0 HH22 ARG A 67 -1.801 -17.817 -0.987 1.00 3.98 H new ATOM 999 N VAL A 68 0.439 -9.395 -0.151 1.00 0.33 N ATOM 1000 CA VAL A 68 0.574 -8.640 -1.377 1.00 0.34 C ATOM 1001 C VAL A 68 2.060 -8.462 -1.624 1.00 0.35 C ATOM 1002 O VAL A 68 2.761 -7.888 -0.816 1.00 0.44 O ATOM 1003 CB VAL A 68 -0.193 -7.269 -1.359 1.00 0.38 C ATOM 1004 CG1 VAL A 68 -1.693 -7.505 -1.429 1.00 0.38 C ATOM 1005 CG2 VAL A 68 0.130 -6.449 -0.122 1.00 0.41 C ATOM 0 H VAL A 68 0.183 -8.845 0.669 1.00 0.33 H new ATOM 0 HA VAL A 68 0.107 -9.189 -2.194 1.00 0.34 H new ATOM 0 HB VAL A 68 0.137 -6.706 -2.232 1.00 0.38 H new ATOM 0 HG11 VAL A 68 -2.213 -6.547 -1.416 1.00 0.38 H new ATOM 0 HG12 VAL A 68 -1.935 -8.037 -2.349 1.00 0.38 H new ATOM 0 HG13 VAL A 68 -2.008 -8.101 -0.572 1.00 0.38 H new ATOM 0 HG21 VAL A 68 -0.423 -5.510 -0.153 1.00 0.41 H new ATOM 0 HG22 VAL A 68 -0.154 -7.008 0.770 1.00 0.41 H new ATOM 0 HG23 VAL A 68 1.199 -6.239 -0.093 1.00 0.41 H new ATOM 1015 N ASP A 69 2.541 -9.062 -2.681 1.00 0.36 N ATOM 1016 CA ASP A 69 3.974 -9.101 -2.963 1.00 0.40 C ATOM 1017 C ASP A 69 4.375 -7.931 -3.796 1.00 0.32 C ATOM 1018 O ASP A 69 5.468 -7.376 -3.649 1.00 0.32 O ATOM 1019 CB ASP A 69 4.317 -10.418 -3.662 1.00 0.57 C ATOM 1020 CG ASP A 69 5.775 -10.613 -4.009 1.00 1.13 C ATOM 1021 OD1 ASP A 69 6.656 -10.438 -3.140 1.00 1.27 O ATOM 1022 OD2 ASP A 69 6.063 -11.025 -5.156 1.00 1.91 O ATOM 0 H ASP A 69 1.964 -9.538 -3.374 1.00 0.36 H new ATOM 0 HA ASP A 69 4.529 -9.045 -2.027 1.00 0.40 H new ATOM 0 HB2 ASP A 69 4.001 -11.241 -3.021 1.00 0.57 H new ATOM 0 HB3 ASP A 69 3.732 -10.485 -4.579 1.00 0.57 H new ATOM 1027 N THR A 70 3.502 -7.542 -4.654 1.00 0.32 N ATOM 1028 CA THR A 70 3.752 -6.433 -5.489 1.00 0.31 C ATOM 1029 C THR A 70 2.737 -5.327 -5.205 1.00 0.27 C ATOM 1030 O THR A 70 1.563 -5.603 -4.902 1.00 0.29 O ATOM 1031 CB THR A 70 3.736 -6.853 -6.973 1.00 0.41 C ATOM 1032 OG1 THR A 70 2.481 -7.455 -7.296 1.00 0.45 O ATOM 1033 CG2 THR A 70 4.848 -7.851 -7.247 1.00 0.47 C ATOM 0 H THR A 70 2.595 -7.987 -4.794 1.00 0.32 H new ATOM 0 HA THR A 70 4.747 -6.042 -5.274 1.00 0.31 H new ATOM 0 HB THR A 70 3.886 -5.964 -7.586 1.00 0.41 H new ATOM 0 HG1 THR A 70 2.265 -8.139 -6.628 1.00 0.45 H new ATOM 0 HG21 THR A 70 4.827 -8.140 -8.298 1.00 0.47 H new ATOM 0 HG22 THR A 70 5.811 -7.396 -7.015 1.00 0.47 H new ATOM 0 HG23 THR A 70 4.706 -8.734 -6.625 1.00 0.47 H new ATOM 1041 N PRO A 71 3.183 -4.058 -5.249 1.00 0.25 N ATOM 1042 CA PRO A 71 2.325 -2.879 -5.043 1.00 0.24 C ATOM 1043 C PRO A 71 1.158 -2.864 -5.984 1.00 0.21 C ATOM 1044 O PRO A 71 0.113 -2.323 -5.666 1.00 0.25 O ATOM 1045 CB PRO A 71 3.259 -1.714 -5.321 1.00 0.29 C ATOM 1046 CG PRO A 71 4.597 -2.254 -5.002 1.00 0.32 C ATOM 1047 CD PRO A 71 4.578 -3.671 -5.456 1.00 0.30 C ATOM 0 HA PRO A 71 1.885 -2.854 -4.046 1.00 0.24 H new ATOM 0 HB2 PRO A 71 3.196 -1.389 -6.359 1.00 0.29 H new ATOM 0 HB3 PRO A 71 3.018 -0.850 -4.701 1.00 0.29 H new ATOM 0 HG2 PRO A 71 5.378 -1.690 -5.511 1.00 0.32 H new ATOM 0 HG3 PRO A 71 4.801 -2.188 -3.933 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.873 -3.765 -6.501 1.00 0.30 H new ATOM 0 HD3 PRO A 71 5.260 -4.291 -4.875 1.00 0.30 H new ATOM 1055 N ARG A 72 1.366 -3.461 -7.140 1.00 0.22 N ATOM 1056 CA ARG A 72 0.350 -3.662 -8.149 1.00 0.26 C ATOM 1057 C ARG A 72 -0.899 -4.296 -7.508 1.00 0.25 C ATOM 1058 O ARG A 72 -2.009 -3.778 -7.627 1.00 0.29 O ATOM 1059 CB ARG A 72 0.933 -4.601 -9.194 1.00 0.40 C ATOM 1060 CG ARG A 72 0.069 -4.855 -10.403 1.00 0.92 C ATOM 1061 CD ARG A 72 0.721 -5.892 -11.297 1.00 0.95 C ATOM 1062 NE ARG A 72 2.078 -5.501 -11.717 1.00 0.67 N ATOM 1063 CZ ARG A 72 3.189 -6.264 -11.565 1.00 0.93 C ATOM 1064 NH1 ARG A 72 3.120 -7.450 -10.960 1.00 1.48 N ATOM 1065 NH2 ARG A 72 4.364 -5.831 -12.024 1.00 1.29 N ATOM 0 H ARG A 72 2.277 -3.831 -7.410 1.00 0.22 H new ATOM 0 HA ARG A 72 0.057 -2.715 -8.603 1.00 0.26 H new ATOM 0 HB2 ARG A 72 1.886 -4.192 -9.531 1.00 0.40 H new ATOM 0 HB3 ARG A 72 1.147 -5.557 -8.717 1.00 0.40 H new ATOM 0 HG2 ARG A 72 -0.916 -5.200 -10.090 1.00 0.92 H new ATOM 0 HG3 ARG A 72 -0.079 -3.927 -10.956 1.00 0.92 H new ATOM 0 HD2 ARG A 72 0.768 -6.844 -10.769 1.00 0.95 H new ATOM 0 HD3 ARG A 72 0.101 -6.047 -12.180 1.00 0.95 H new ATOM 0 HE ARG A 72 2.191 -4.587 -12.155 1.00 0.67 H new ATOM 0 HH11 ARG A 72 2.226 -7.791 -10.607 1.00 1.48 H new ATOM 0 HH12 ARG A 72 3.961 -8.016 -10.851 1.00 1.48 H new ATOM 0 HH21 ARG A 72 4.427 -4.926 -12.490 1.00 1.29 H new ATOM 0 HH22 ARG A 72 5.199 -6.405 -11.909 1.00 1.29 H new ATOM 1079 N GLU A 73 -0.670 -5.387 -6.788 1.00 0.24 N ATOM 1080 CA GLU A 73 -1.719 -6.149 -6.117 1.00 0.28 C ATOM 1081 C GLU A 73 -2.367 -5.337 -5.012 1.00 0.26 C ATOM 1082 O GLU A 73 -3.576 -5.324 -4.878 1.00 0.28 O ATOM 1083 CB GLU A 73 -1.128 -7.412 -5.526 1.00 0.34 C ATOM 1084 CG GLU A 73 -0.437 -8.277 -6.542 1.00 0.44 C ATOM 1085 CD GLU A 73 0.309 -9.405 -5.910 1.00 1.22 C ATOM 1086 OE1 GLU A 73 1.405 -9.175 -5.349 1.00 2.13 O ATOM 1087 OE2 GLU A 73 -0.181 -10.535 -5.936 1.00 1.24 O ATOM 0 H GLU A 73 0.264 -5.774 -6.651 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.482 -6.399 -6.855 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.417 -7.141 -4.746 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.921 -7.987 -5.049 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.175 -8.677 -7.238 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.254 -7.668 -7.125 1.00 0.44 H new ATOM 1094 N LEU A 74 -1.546 -4.635 -4.250 1.00 0.26 N ATOM 1095 CA LEU A 74 -2.020 -3.853 -3.109 1.00 0.28 C ATOM 1096 C LEU A 74 -2.895 -2.694 -3.625 1.00 0.26 C ATOM 1097 O LEU A 74 -3.979 -2.424 -3.087 1.00 0.29 O ATOM 1098 CB LEU A 74 -0.788 -3.342 -2.303 1.00 0.31 C ATOM 1099 CG LEU A 74 -1.004 -2.833 -0.852 1.00 0.31 C ATOM 1100 CD1 LEU A 74 0.327 -2.565 -0.193 1.00 0.81 C ATOM 1101 CD2 LEU A 74 -1.826 -1.571 -0.809 1.00 0.90 C ATOM 0 H LEU A 74 -0.538 -4.587 -4.399 1.00 0.26 H new ATOM 0 HA LEU A 74 -2.630 -4.461 -2.442 1.00 0.28 H new ATOM 0 HB2 LEU A 74 -0.060 -4.152 -2.264 1.00 0.31 H new ATOM 0 HB3 LEU A 74 -0.333 -2.532 -2.873 1.00 0.31 H new ATOM 0 HG LEU A 74 -1.545 -3.615 -0.318 1.00 0.31 H new ATOM 0 HD11 LEU A 74 0.164 -2.208 0.824 1.00 0.81 H new ATOM 0 HD12 LEU A 74 0.911 -3.485 -0.166 1.00 0.81 H new ATOM 0 HD13 LEU A 74 0.868 -1.808 -0.761 1.00 0.81 H new ATOM 0 HD21 LEU A 74 -1.951 -1.253 0.226 1.00 0.90 H new ATOM 0 HD22 LEU A 74 -1.318 -0.787 -1.371 1.00 0.90 H new ATOM 0 HD23 LEU A 74 -2.804 -1.759 -1.251 1.00 0.90 H new ATOM 1113 N LEU A 75 -2.421 -2.043 -4.675 1.00 0.23 N ATOM 1114 CA LEU A 75 -3.129 -0.955 -5.333 1.00 0.23 C ATOM 1115 C LEU A 75 -4.504 -1.449 -5.784 1.00 0.24 C ATOM 1116 O LEU A 75 -5.545 -0.849 -5.457 1.00 0.30 O ATOM 1117 CB LEU A 75 -2.322 -0.496 -6.557 1.00 0.23 C ATOM 1118 CG LEU A 75 -2.804 0.765 -7.260 1.00 0.28 C ATOM 1119 CD1 LEU A 75 -2.638 1.955 -6.347 1.00 0.34 C ATOM 1120 CD2 LEU A 75 -2.049 0.979 -8.562 1.00 0.34 C ATOM 0 H LEU A 75 -1.520 -2.258 -5.101 1.00 0.23 H new ATOM 0 HA LEU A 75 -3.251 -0.121 -4.642 1.00 0.23 H new ATOM 0 HB2 LEU A 75 -1.290 -0.338 -6.244 1.00 0.23 H new ATOM 0 HB3 LEU A 75 -2.314 -1.309 -7.283 1.00 0.23 H new ATOM 0 HG LEU A 75 -3.861 0.650 -7.501 1.00 0.28 H new ATOM 0 HD11 LEU A 75 -2.985 2.855 -6.855 1.00 0.34 H new ATOM 0 HD12 LEU A 75 -3.223 1.802 -5.440 1.00 0.34 H new ATOM 0 HD13 LEU A 75 -1.586 2.069 -6.085 1.00 0.34 H new ATOM 0 HD21 LEU A 75 -2.410 1.886 -9.047 1.00 0.34 H new ATOM 0 HD22 LEU A 75 -0.984 1.079 -8.353 1.00 0.34 H new ATOM 0 HD23 LEU A 75 -2.211 0.126 -9.221 1.00 0.34 H new ATOM 1132 N ASP A 76 -4.487 -2.566 -6.501 1.00 0.22 N ATOM 1133 CA ASP A 76 -5.693 -3.217 -7.029 1.00 0.25 C ATOM 1134 C ASP A 76 -6.651 -3.604 -5.910 1.00 0.27 C ATOM 1135 O ASP A 76 -7.847 -3.346 -5.994 1.00 0.30 O ATOM 1136 CB ASP A 76 -5.305 -4.462 -7.837 1.00 0.33 C ATOM 1137 CG ASP A 76 -6.498 -5.250 -8.340 1.00 0.46 C ATOM 1138 OD1 ASP A 76 -7.103 -4.850 -9.365 1.00 0.56 O ATOM 1139 OD2 ASP A 76 -6.877 -6.254 -7.700 1.00 0.57 O ATOM 0 H ASP A 76 -3.625 -3.057 -6.739 1.00 0.22 H new ATOM 0 HA ASP A 76 -6.202 -2.505 -7.678 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.695 -4.158 -8.688 1.00 0.33 H new ATOM 0 HB3 ASP A 76 -4.686 -5.110 -7.216 1.00 0.33 H new ATOM 1144 N LEU A 77 -6.095 -4.165 -4.851 1.00 0.30 N ATOM 1145 CA LEU A 77 -6.847 -4.628 -3.691 1.00 0.36 C ATOM 1146 C LEU A 77 -7.656 -3.496 -3.066 1.00 0.34 C ATOM 1147 O LEU A 77 -8.863 -3.629 -2.851 1.00 0.38 O ATOM 1148 CB LEU A 77 -5.874 -5.216 -2.652 1.00 0.47 C ATOM 1149 CG LEU A 77 -6.468 -5.676 -1.317 1.00 0.98 C ATOM 1150 CD1 LEU A 77 -7.460 -6.813 -1.514 1.00 1.57 C ATOM 1151 CD2 LEU A 77 -5.360 -6.084 -0.363 1.00 1.96 C ATOM 0 H LEU A 77 -5.090 -4.316 -4.768 1.00 0.30 H new ATOM 0 HA LEU A 77 -7.547 -5.397 -4.018 1.00 0.36 H new ATOM 0 HB2 LEU A 77 -5.368 -6.067 -3.107 1.00 0.47 H new ATOM 0 HB3 LEU A 77 -5.111 -4.466 -2.442 1.00 0.47 H new ATOM 0 HG LEU A 77 -7.013 -4.839 -0.881 1.00 0.98 H new ATOM 0 HD11 LEU A 77 -7.863 -7.116 -0.548 1.00 1.57 H new ATOM 0 HD12 LEU A 77 -8.274 -6.479 -2.158 1.00 1.57 H new ATOM 0 HD13 LEU A 77 -6.955 -7.660 -1.978 1.00 1.57 H new ATOM 0 HD21 LEU A 77 -5.795 -6.409 0.582 1.00 1.96 H new ATOM 0 HD22 LEU A 77 -4.787 -6.902 -0.799 1.00 1.96 H new ATOM 0 HD23 LEU A 77 -4.701 -5.234 -0.186 1.00 1.96 H new ATOM 1163 N ILE A 78 -7.011 -2.374 -2.813 1.00 0.32 N ATOM 1164 CA ILE A 78 -7.697 -1.257 -2.186 1.00 0.34 C ATOM 1165 C ILE A 78 -8.694 -0.627 -3.150 1.00 0.31 C ATOM 1166 O ILE A 78 -9.800 -0.301 -2.763 1.00 0.39 O ATOM 1167 CB ILE A 78 -6.714 -0.198 -1.632 1.00 0.38 C ATOM 1168 CG1 ILE A 78 -5.719 -0.884 -0.692 1.00 0.46 C ATOM 1169 CG2 ILE A 78 -7.479 0.894 -0.885 1.00 0.43 C ATOM 1170 CD1 ILE A 78 -4.724 0.041 -0.051 1.00 0.55 C ATOM 0 H ILE A 78 -6.027 -2.210 -3.027 1.00 0.32 H new ATOM 0 HA ILE A 78 -8.245 -1.655 -1.332 1.00 0.34 H new ATOM 0 HB ILE A 78 -6.175 0.266 -2.458 1.00 0.38 H new ATOM 0 HG12 ILE A 78 -6.275 -1.398 0.092 1.00 0.46 H new ATOM 0 HG13 ILE A 78 -5.178 -1.647 -1.251 1.00 0.46 H new ATOM 0 HG21 ILE A 78 -6.776 1.633 -0.500 1.00 0.43 H new ATOM 0 HG22 ILE A 78 -8.178 1.379 -1.566 1.00 0.43 H new ATOM 0 HG23 ILE A 78 -8.029 0.450 -0.055 1.00 0.43 H new ATOM 0 HD11 ILE A 78 -4.060 -0.531 0.597 1.00 0.55 H new ATOM 0 HD12 ILE A 78 -4.137 0.537 -0.824 1.00 0.55 H new ATOM 0 HD13 ILE A 78 -5.251 0.790 0.540 1.00 0.55 H new ATOM 1182 N ASN A 79 -8.312 -0.504 -4.411 1.00 0.29 N ATOM 1183 CA ASN A 79 -9.217 0.043 -5.442 1.00 0.31 C ATOM 1184 C ASN A 79 -10.466 -0.826 -5.582 1.00 0.32 C ATOM 1185 O ASN A 79 -11.568 -0.311 -5.733 1.00 0.38 O ATOM 1186 CB ASN A 79 -8.509 0.179 -6.812 1.00 0.34 C ATOM 1187 CG ASN A 79 -7.696 1.464 -7.001 1.00 0.52 C ATOM 1188 OD1 ASN A 79 -8.183 2.438 -7.554 1.00 1.14 O ATOM 1189 ND2 ASN A 79 -6.474 1.482 -6.556 1.00 0.52 N ATOM 0 H ASN A 79 -7.390 -0.770 -4.756 1.00 0.29 H new ATOM 0 HA ASN A 79 -9.513 1.040 -5.116 1.00 0.31 H new ATOM 0 HB2 ASN A 79 -7.845 -0.675 -6.946 1.00 0.34 H new ATOM 0 HB3 ASN A 79 -9.261 0.125 -7.599 1.00 0.34 H new ATOM 0 HD21 ASN A 79 -5.903 2.320 -6.666 1.00 0.52 H new ATOM 0 HD22 ASN A 79 -6.086 0.658 -6.097 1.00 0.52 H new ATOM 1196 N GLY A 80 -10.285 -2.134 -5.513 1.00 0.34 N ATOM 1197 CA GLY A 80 -11.402 -3.055 -5.598 1.00 0.42 C ATOM 1198 C GLY A 80 -12.281 -3.018 -4.357 1.00 0.45 C ATOM 1199 O GLY A 80 -13.513 -3.072 -4.453 1.00 0.53 O ATOM 0 H GLY A 80 -9.375 -2.580 -5.398 1.00 0.34 H new ATOM 0 HA2 GLY A 80 -12.004 -2.812 -6.473 1.00 0.42 H new ATOM 0 HA3 GLY A 80 -11.024 -4.067 -5.742 1.00 0.42 H new ATOM 1203 N ALA A 81 -11.655 -2.912 -3.196 1.00 0.44 N ATOM 1204 CA ALA A 81 -12.379 -2.865 -1.931 1.00 0.52 C ATOM 1205 C ALA A 81 -13.125 -1.541 -1.778 1.00 0.51 C ATOM 1206 O ALA A 81 -14.305 -1.518 -1.422 1.00 0.60 O ATOM 1207 CB ALA A 81 -11.430 -3.091 -0.764 1.00 0.59 C ATOM 0 H ALA A 81 -10.641 -2.856 -3.101 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.118 -3.667 -1.931 1.00 0.52 H new ATOM 0 HB1 ALA A 81 -11.988 -3.052 0.172 1.00 0.59 H new ATOM 0 HB2 ALA A 81 -10.956 -4.068 -0.864 1.00 0.59 H new ATOM 0 HB3 ALA A 81 -10.664 -2.315 -0.762 1.00 0.59 H new ATOM 1213 N LEU A 82 -12.441 -0.450 -2.096 1.00 0.48 N ATOM 1214 CA LEU A 82 -13.000 0.904 -2.021 1.00 0.56 C ATOM 1215 C LEU A 82 -14.071 1.153 -3.080 1.00 0.59 C ATOM 1216 O LEU A 82 -14.808 2.138 -3.015 1.00 0.75 O ATOM 1217 CB LEU A 82 -11.890 1.955 -2.113 1.00 0.63 C ATOM 1218 CG LEU A 82 -11.108 2.260 -0.829 1.00 0.72 C ATOM 1219 CD1 LEU A 82 -10.036 3.303 -1.097 1.00 1.42 C ATOM 1220 CD2 LEU A 82 -12.043 2.757 0.260 1.00 1.10 C ATOM 0 H LEU A 82 -11.473 -0.474 -2.417 1.00 0.48 H new ATOM 0 HA LEU A 82 -13.488 0.993 -1.050 1.00 0.56 H new ATOM 0 HB2 LEU A 82 -11.179 1.631 -2.873 1.00 0.63 H new ATOM 0 HB3 LEU A 82 -12.334 2.885 -2.468 1.00 0.63 H new ATOM 0 HG LEU A 82 -10.633 1.338 -0.494 1.00 0.72 H new ATOM 0 HD11 LEU A 82 -9.490 3.508 -0.176 1.00 1.42 H new ATOM 0 HD12 LEU A 82 -9.345 2.929 -1.853 1.00 1.42 H new ATOM 0 HD13 LEU A 82 -10.503 4.221 -1.455 1.00 1.42 H new ATOM 0 HD21 LEU A 82 -11.470 2.968 1.163 1.00 1.10 H new ATOM 0 HD22 LEU A 82 -12.541 3.667 -0.075 1.00 1.10 H new ATOM 0 HD23 LEU A 82 -12.790 1.993 0.475 1.00 1.10 H new ATOM 1232 N ALA A 83 -14.122 0.286 -4.082 1.00 0.57 N ATOM 1233 CA ALA A 83 -15.190 0.330 -5.069 1.00 0.67 C ATOM 1234 C ALA A 83 -16.519 0.022 -4.384 1.00 0.72 C ATOM 1235 O ALA A 83 -17.580 0.533 -4.769 1.00 0.85 O ATOM 1236 CB ALA A 83 -14.927 -0.656 -6.199 1.00 0.76 C ATOM 0 H ALA A 83 -13.437 -0.455 -4.232 1.00 0.57 H new ATOM 0 HA ALA A 83 -15.231 1.328 -5.506 1.00 0.67 H new ATOM 0 HB1 ALA A 83 -15.740 -0.604 -6.924 1.00 0.76 H new ATOM 0 HB2 ALA A 83 -13.987 -0.405 -6.690 1.00 0.76 H new ATOM 0 HB3 ALA A 83 -14.866 -1.666 -5.794 1.00 0.76 H new ATOM 1242 N GLU A 84 -16.451 -0.815 -3.364 1.00 0.77 N ATOM 1243 CA GLU A 84 -17.602 -1.160 -2.575 1.00 0.95 C ATOM 1244 C GLU A 84 -17.688 -0.242 -1.373 1.00 1.08 C ATOM 1245 O GLU A 84 -18.578 0.604 -1.288 1.00 1.35 O ATOM 1246 CB GLU A 84 -17.523 -2.598 -2.069 1.00 1.11 C ATOM 1247 CG GLU A 84 -17.505 -3.671 -3.125 1.00 1.33 C ATOM 1248 CD GLU A 84 -17.441 -5.031 -2.492 1.00 1.89 C ATOM 1249 OE1 GLU A 84 -18.494 -5.586 -2.131 1.00 2.24 O ATOM 1250 OE2 GLU A 84 -16.339 -5.594 -2.375 1.00 2.44 O ATOM 0 H GLU A 84 -15.589 -1.272 -3.065 1.00 0.77 H new ATOM 0 HA GLU A 84 -18.481 -1.054 -3.211 1.00 0.95 H new ATOM 0 HB2 GLU A 84 -16.624 -2.699 -1.462 1.00 1.11 H new ATOM 0 HB3 GLU A 84 -18.374 -2.778 -1.412 1.00 1.11 H new ATOM 0 HG2 GLU A 84 -18.398 -3.594 -3.745 1.00 1.33 H new ATOM 0 HG3 GLU A 84 -16.647 -3.528 -3.782 1.00 1.33 H new ATOM 1257 N ALA A 85 -16.718 -0.388 -0.478 1.00 1.14 N ATOM 1258 CA ALA A 85 -16.700 0.302 0.797 1.00 1.38 C ATOM 1259 C ALA A 85 -16.377 1.770 0.642 1.00 1.73 C ATOM 1260 O ALA A 85 -15.231 2.143 0.406 1.00 2.12 O ATOM 1261 CB ALA A 85 -15.725 -0.371 1.754 1.00 1.46 C ATOM 0 H ALA A 85 -15.913 -0.998 -0.624 1.00 1.14 H new ATOM 0 HA ALA A 85 -17.703 0.238 1.219 1.00 1.38 H new ATOM 0 HB1 ALA A 85 -15.724 0.160 2.706 1.00 1.46 H new ATOM 0 HB2 ALA A 85 -16.029 -1.405 1.916 1.00 1.46 H new ATOM 0 HB3 ALA A 85 -14.723 -0.350 1.326 1.00 1.46 H new ATOM 1267 N ALA A 86 -17.413 2.574 0.761 1.00 2.21 N ATOM 1268 CA ALA A 86 -17.363 4.012 0.663 1.00 2.74 C ATOM 1269 C ALA A 86 -18.763 4.523 0.907 1.00 3.28 C ATOM 1270 O ALA A 86 -19.088 4.873 2.049 1.00 3.60 O ATOM 1271 CB ALA A 86 -16.864 4.473 -0.710 1.00 3.25 C ATOM 1272 OXT ALA A 86 -19.584 4.508 -0.037 1.00 3.84 O ATOM 0 H ALA A 86 -18.355 2.223 0.937 1.00 2.21 H new ATOM 0 HA ALA A 86 -16.662 4.407 1.398 1.00 2.74 H new ATOM 0 HB1 ALA A 86 -16.841 5.562 -0.742 1.00 3.25 H new ATOM 0 HB2 ALA A 86 -15.860 4.084 -0.882 1.00 3.25 H new ATOM 0 HB3 ALA A 86 -17.535 4.101 -1.485 1.00 3.25 H new TER 1278 ALA A 86