USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 38 THR OG1 : rot -169:sc= 0.0311 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.42! C(o=-2.4!,f=-3.4!) USER MOD Single : A 1 GLY N :NH3+ 168:sc= 1.29 (180deg=1.06) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.598 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.7! C(o=-2.7!,f=-3.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -138:sc= 0.932 (180deg=0.0915) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.251 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 28:sc= 0.119 USER MOD Single : A 35 HIS : no HE2:sc= -2.86! C(o=-2.9!,f=-8.2!) USER MOD Single : A 41 THR OG1 : rot 57:sc= 1.15 USER MOD Single : A 42 GLN : amide:sc= -1.15 X(o=-1.2,f=-1.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0731 USER MOD Single : A 50 SER OG : rot -170:sc= 0.77 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.821 7.862 7.341 1.00 4.59 N ATOM 2 CA GLY A 1 -7.235 6.504 7.187 1.00 3.64 C ATOM 3 C GLY A 1 -8.239 5.494 6.664 1.00 2.76 C ATOM 4 O GLY A 1 -8.430 5.363 5.456 1.00 2.77 O ATOM 0 H1 GLY A 1 -7.168 8.462 7.885 1.00 4.59 H new ATOM 0 H2 GLY A 1 -7.976 8.282 6.402 1.00 4.59 H new ATOM 0 H3 GLY A 1 -8.729 7.793 7.844 1.00 4.59 H new ATOM 0 HA2 GLY A 1 -6.386 6.553 6.506 1.00 3.64 H new ATOM 0 HA3 GLY A 1 -6.852 6.166 8.150 1.00 3.64 H new ATOM 10 N SER A 2 -8.892 4.795 7.586 1.00 2.24 N ATOM 11 CA SER A 2 -9.910 3.792 7.260 1.00 1.63 C ATOM 12 C SER A 2 -11.073 4.424 6.489 1.00 1.26 C ATOM 13 O SER A 2 -11.840 3.740 5.813 1.00 1.42 O ATOM 14 CB SER A 2 -10.418 3.130 8.545 1.00 1.56 C ATOM 15 OG SER A 2 -11.280 2.036 8.270 1.00 1.94 O ATOM 0 H SER A 2 -8.732 4.906 8.587 1.00 2.24 H new ATOM 0 HA SER A 2 -9.457 3.032 6.623 1.00 1.63 H new ATOM 0 HB2 SER A 2 -9.570 2.785 9.136 1.00 1.56 H new ATOM 0 HB3 SER A 2 -10.948 3.867 9.149 1.00 1.56 H new ATOM 0 HG SER A 2 -11.583 1.638 9.113 1.00 1.94 H new ATOM 21 N ASP A 3 -11.185 5.735 6.625 1.00 1.32 N ATOM 22 CA ASP A 3 -12.296 6.525 6.100 1.00 1.37 C ATOM 23 C ASP A 3 -12.397 6.461 4.574 1.00 1.11 C ATOM 24 O ASP A 3 -13.462 6.723 4.012 1.00 1.19 O ATOM 25 CB ASP A 3 -12.112 7.984 6.521 1.00 1.91 C ATOM 26 CG ASP A 3 -11.627 8.116 7.950 1.00 2.41 C ATOM 27 OD1 ASP A 3 -10.437 7.853 8.209 1.00 2.97 O ATOM 28 OD2 ASP A 3 -12.447 8.486 8.824 1.00 2.86 O ATOM 0 H ASP A 3 -10.490 6.298 7.116 1.00 1.32 H new ATOM 0 HA ASP A 3 -13.215 6.106 6.509 1.00 1.37 H new ATOM 0 HB2 ASP A 3 -11.398 8.465 5.852 1.00 1.91 H new ATOM 0 HB3 ASP A 3 -13.059 8.513 6.411 1.00 1.91 H new ATOM 33 N LEU A 4 -11.307 6.111 3.903 1.00 0.96 N ATOM 34 CA LEU A 4 -11.244 6.240 2.449 1.00 0.86 C ATOM 35 C LEU A 4 -11.263 4.876 1.759 1.00 0.82 C ATOM 36 O LEU A 4 -10.725 3.896 2.272 1.00 0.85 O ATOM 37 CB LEU A 4 -9.984 7.012 2.053 1.00 0.92 C ATOM 38 CG LEU A 4 -9.935 8.455 2.556 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.617 9.105 2.181 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.100 9.254 1.994 1.00 1.70 C ATOM 0 H LEU A 4 -10.461 5.739 4.335 1.00 0.96 H new ATOM 0 HA LEU A 4 -12.128 6.788 2.121 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.113 6.479 2.434 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -9.904 7.017 0.966 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.016 8.443 3.643 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.600 10.131 2.547 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.795 8.546 2.629 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.507 9.105 1.097 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.050 10.279 2.362 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.048 9.257 0.905 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.039 8.800 2.311 1.00 1.70 H new ATOM 52 N PRO A 5 -11.910 4.814 0.578 1.00 0.84 N ATOM 53 CA PRO A 5 -12.123 3.572 -0.173 1.00 0.88 C ATOM 54 C PRO A 5 -10.860 3.075 -0.869 1.00 0.82 C ATOM 55 O PRO A 5 -10.015 3.870 -1.294 1.00 0.76 O ATOM 56 CB PRO A 5 -13.177 3.954 -1.226 1.00 0.96 C ATOM 57 CG PRO A 5 -13.617 5.340 -0.886 1.00 1.16 C ATOM 58 CD PRO A 5 -12.484 5.962 -0.129 1.00 0.91 C ATOM 0 HA PRO A 5 -12.426 2.762 0.490 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -12.757 3.914 -2.231 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.018 3.261 -1.205 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -13.842 5.909 -1.788 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.525 5.324 -0.284 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -11.760 6.432 -0.795 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -12.830 6.732 0.560 1.00 0.91 H new ATOM 66 N PRO A 6 -10.734 1.741 -1.014 1.00 0.86 N ATOM 67 CA PRO A 6 -9.557 1.114 -1.623 1.00 0.80 C ATOM 68 C PRO A 6 -9.392 1.474 -3.100 1.00 0.73 C ATOM 69 O PRO A 6 -10.366 1.601 -3.842 1.00 0.80 O ATOM 70 CB PRO A 6 -9.829 -0.386 -1.471 1.00 0.91 C ATOM 71 CG PRO A 6 -11.304 -0.499 -1.308 1.00 1.16 C ATOM 72 CD PRO A 6 -11.731 0.744 -0.587 1.00 0.99 C ATOM 0 HA PRO A 6 -8.635 1.448 -1.146 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.486 -0.939 -2.345 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.305 -0.796 -0.608 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.799 -0.580 -2.276 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.568 -1.391 -0.740 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.742 1.042 -0.863 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -11.724 0.605 0.494 1.00 0.99 H new ATOM 80 N PRO A 7 -8.142 1.655 -3.525 1.00 0.63 N ATOM 81 CA PRO A 7 -7.776 2.002 -4.895 1.00 0.58 C ATOM 82 C PRO A 7 -7.604 0.793 -5.812 1.00 0.60 C ATOM 83 O PRO A 7 -7.378 -0.330 -5.356 1.00 0.64 O ATOM 84 CB PRO A 7 -6.420 2.705 -4.730 1.00 0.51 C ATOM 85 CG PRO A 7 -6.097 2.654 -3.269 1.00 0.54 C ATOM 86 CD PRO A 7 -6.955 1.575 -2.687 1.00 0.60 C ATOM 0 HA PRO A 7 -8.557 2.602 -5.362 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.649 2.206 -5.317 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.471 3.736 -5.082 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.040 2.438 -3.112 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.301 3.613 -2.792 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.478 0.597 -2.746 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.183 1.756 -1.637 1.00 0.60 H new ATOM 94 N SER A 8 -7.735 1.040 -7.105 1.00 0.63 N ATOM 95 CA SER A 8 -7.260 0.119 -8.125 1.00 0.67 C ATOM 96 C SER A 8 -5.808 0.508 -8.393 1.00 0.57 C ATOM 97 O SER A 8 -5.482 1.695 -8.335 1.00 0.50 O ATOM 98 CB SER A 8 -8.118 0.259 -9.387 1.00 0.80 C ATOM 99 OG SER A 8 -7.913 -0.817 -10.289 1.00 1.57 O ATOM 0 H SER A 8 -8.173 1.883 -7.477 1.00 0.63 H new ATOM 0 HA SER A 8 -7.328 -0.922 -7.809 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.171 0.302 -9.107 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.881 1.200 -9.884 1.00 0.80 H new ATOM 0 HG SER A 8 -8.478 -0.693 -11.080 1.00 1.57 H new ATOM 105 N PRO A 9 -4.903 -0.450 -8.664 1.00 0.62 N ATOM 106 CA PRO A 9 -3.472 -0.164 -8.567 1.00 0.57 C ATOM 107 C PRO A 9 -2.948 0.762 -9.663 1.00 0.49 C ATOM 108 O PRO A 9 -3.221 0.578 -10.852 1.00 0.61 O ATOM 109 CB PRO A 9 -2.835 -1.549 -8.706 1.00 0.79 C ATOM 110 CG PRO A 9 -3.827 -2.357 -9.476 1.00 0.96 C ATOM 111 CD PRO A 9 -5.183 -1.831 -9.087 1.00 0.81 C ATOM 0 HA PRO A 9 -3.240 0.360 -7.640 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.880 -1.493 -9.229 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.638 -1.992 -7.730 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.663 -2.257 -10.549 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.736 -3.417 -9.237 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.881 -1.862 -9.923 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.625 -2.417 -8.281 1.00 0.81 H new ATOM 119 N PRO A 10 -2.167 1.764 -9.242 1.00 0.44 N ATOM 120 CA PRO A 10 -1.395 2.645 -10.106 1.00 0.52 C ATOM 121 C PRO A 10 0.030 2.140 -10.336 1.00 0.51 C ATOM 122 O PRO A 10 0.571 1.383 -9.530 1.00 0.50 O ATOM 123 CB PRO A 10 -1.367 3.968 -9.319 1.00 0.67 C ATOM 124 CG PRO A 10 -1.915 3.660 -7.957 1.00 0.72 C ATOM 125 CD PRO A 10 -2.011 2.166 -7.849 1.00 0.56 C ATOM 0 HA PRO A 10 -1.833 2.724 -11.101 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.351 4.358 -9.250 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -1.968 4.729 -9.817 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.265 4.062 -7.180 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.894 4.120 -7.822 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.118 1.733 -7.398 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.859 1.856 -7.239 1.00 0.56 H new ATOM 133 N ALA A 11 0.637 2.569 -11.431 1.00 0.69 N ATOM 134 CA ALA A 11 2.068 2.382 -11.633 1.00 0.81 C ATOM 135 C ALA A 11 2.832 3.330 -10.712 1.00 0.71 C ATOM 136 O ALA A 11 3.928 3.025 -10.240 1.00 0.74 O ATOM 137 CB ALA A 11 2.440 2.629 -13.087 1.00 1.07 C ATOM 0 H ALA A 11 0.162 3.050 -12.195 1.00 0.69 H new ATOM 0 HA ALA A 11 2.335 1.353 -11.391 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.512 2.485 -13.218 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.899 1.930 -13.725 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.175 3.650 -13.362 1.00 1.07 H new ATOM 143 N ALA A 12 2.214 4.479 -10.464 1.00 0.69 N ATOM 144 CA ALA A 12 2.753 5.524 -9.601 1.00 0.69 C ATOM 145 C ALA A 12 2.880 5.083 -8.144 1.00 0.49 C ATOM 146 O ALA A 12 3.613 5.689 -7.381 1.00 0.53 O ATOM 147 CB ALA A 12 1.895 6.777 -9.702 1.00 0.87 C ATOM 0 H ALA A 12 1.306 4.715 -10.865 1.00 0.69 H new ATOM 0 HA ALA A 12 3.762 5.740 -9.952 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.305 7.552 -9.054 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.889 7.132 -10.733 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.876 6.546 -9.391 1.00 0.87 H new ATOM 153 N ALA A 13 2.190 4.007 -7.782 1.00 0.39 N ATOM 154 CA ALA A 13 1.961 3.636 -6.377 1.00 0.49 C ATOM 155 C ALA A 13 3.246 3.536 -5.549 1.00 0.62 C ATOM 156 O ALA A 13 3.222 3.766 -4.338 1.00 0.82 O ATOM 157 CB ALA A 13 1.207 2.316 -6.306 1.00 0.58 C ATOM 0 H ALA A 13 1.770 3.362 -8.451 1.00 0.39 H new ATOM 0 HA ALA A 13 1.370 4.442 -5.941 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.041 2.047 -5.263 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.247 2.418 -6.812 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.792 1.536 -6.793 1.00 0.58 H new ATOM 163 N THR A 14 4.349 3.183 -6.187 1.00 0.64 N ATOM 164 CA THR A 14 5.611 2.995 -5.485 1.00 0.88 C ATOM 165 C THR A 14 6.257 4.330 -5.076 1.00 0.81 C ATOM 166 O THR A 14 7.043 4.361 -4.128 1.00 1.02 O ATOM 167 CB THR A 14 6.610 2.171 -6.333 1.00 1.09 C ATOM 168 OG1 THR A 14 7.834 1.971 -5.610 1.00 1.44 O ATOM 169 CG2 THR A 14 6.905 2.859 -7.659 1.00 1.05 C ATOM 0 H THR A 14 4.398 3.020 -7.193 1.00 0.64 H new ATOM 0 HA THR A 14 5.375 2.442 -4.576 1.00 0.88 H new ATOM 0 HB THR A 14 6.151 1.204 -6.540 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.456 1.447 -6.158 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.610 2.257 -8.233 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.980 2.972 -8.224 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.337 3.842 -7.471 1.00 1.05 H new ATOM 177 N ILE A 15 5.941 5.413 -5.801 1.00 0.60 N ATOM 178 CA ILE A 15 6.604 6.707 -5.630 1.00 0.63 C ATOM 179 C ILE A 15 6.781 7.126 -4.152 1.00 0.74 C ATOM 180 O ILE A 15 7.890 7.058 -3.618 1.00 1.22 O ATOM 181 CB ILE A 15 5.876 7.821 -6.444 1.00 0.61 C ATOM 182 CG1 ILE A 15 6.675 9.116 -6.399 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.442 8.068 -5.978 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.019 8.989 -7.061 1.00 0.79 C ATOM 0 H ILE A 15 5.219 5.413 -6.521 1.00 0.60 H new ATOM 0 HA ILE A 15 7.611 6.580 -6.027 1.00 0.63 H new ATOM 0 HB ILE A 15 5.812 7.463 -7.472 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.106 9.907 -6.888 1.00 0.71 H new ATOM 0 HG13 ILE A 15 6.813 9.418 -5.361 1.00 0.71 H new ATOM 0 HG21 ILE A 15 3.993 8.854 -6.585 1.00 0.65 H new ATOM 0 HG22 ILE A 15 3.862 7.151 -6.084 1.00 0.65 H new ATOM 0 HG23 ILE A 15 4.447 8.375 -4.932 1.00 0.65 H new ATOM 0 HD11 ILE A 15 8.546 9.941 -7.000 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.602 8.219 -6.556 1.00 0.79 H new ATOM 0 HD13 ILE A 15 7.885 8.715 -8.107 1.00 0.79 H new ATOM 196 N VAL A 16 5.713 7.563 -3.499 1.00 0.91 N ATOM 197 CA VAL A 16 5.792 8.014 -2.118 1.00 1.01 C ATOM 198 C VAL A 16 4.866 7.207 -1.234 1.00 0.88 C ATOM 199 O VAL A 16 3.738 6.881 -1.617 1.00 0.96 O ATOM 200 CB VAL A 16 5.429 9.507 -1.983 1.00 1.34 C ATOM 201 CG1 VAL A 16 5.707 10.003 -0.572 1.00 1.47 C ATOM 202 CG2 VAL A 16 6.180 10.337 -3.009 1.00 1.56 C ATOM 0 H VAL A 16 4.779 7.615 -3.906 1.00 0.91 H new ATOM 0 HA VAL A 16 6.825 7.871 -1.800 1.00 1.01 H new ATOM 0 HB VAL A 16 4.362 9.618 -2.175 1.00 1.34 H new ATOM 0 HG11 VAL A 16 5.444 11.058 -0.499 1.00 1.47 H new ATOM 0 HG12 VAL A 16 5.111 9.430 0.139 1.00 1.47 H new ATOM 0 HG13 VAL A 16 6.765 9.876 -0.344 1.00 1.47 H new ATOM 0 HG21 VAL A 16 5.909 11.387 -2.896 1.00 1.56 H new ATOM 0 HG22 VAL A 16 7.253 10.220 -2.856 1.00 1.56 H new ATOM 0 HG23 VAL A 16 5.918 10.000 -4.012 1.00 1.56 H new ATOM 212 N LEU A 17 5.342 6.889 -0.047 1.00 0.81 N ATOM 213 CA LEU A 17 4.556 6.130 0.893 1.00 0.72 C ATOM 214 C LEU A 17 4.423 6.892 2.205 1.00 0.69 C ATOM 215 O LEU A 17 5.414 7.323 2.791 1.00 0.77 O ATOM 216 CB LEU A 17 5.215 4.772 1.126 1.00 0.81 C ATOM 217 CG LEU A 17 4.724 3.630 0.229 1.00 1.50 C ATOM 218 CD1 LEU A 17 5.022 3.909 -1.233 1.00 1.79 C ATOM 219 CD2 LEU A 17 5.358 2.321 0.643 1.00 2.36 C ATOM 0 H LEU A 17 6.271 7.147 0.286 1.00 0.81 H new ATOM 0 HA LEU A 17 3.557 5.975 0.486 1.00 0.72 H new ATOM 0 HB2 LEU A 17 6.290 4.882 0.986 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.057 4.486 2.166 1.00 0.81 H new ATOM 0 HG LEU A 17 3.643 3.557 0.349 1.00 1.50 H new ATOM 0 HD11 LEU A 17 4.661 3.080 -1.842 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.521 4.828 -1.537 1.00 1.79 H new ATOM 0 HD13 LEU A 17 6.098 4.019 -1.370 1.00 1.79 H new ATOM 0 HD21 LEU A 17 4.998 1.522 -0.005 1.00 2.36 H new ATOM 0 HD22 LEU A 17 6.442 2.398 0.556 1.00 2.36 H new ATOM 0 HD23 LEU A 17 5.092 2.099 1.676 1.00 2.36 H new ATOM 231 N PRO A 18 3.183 7.077 2.672 1.00 0.71 N ATOM 232 CA PRO A 18 2.883 7.762 3.915 1.00 0.72 C ATOM 233 C PRO A 18 2.498 6.809 5.046 1.00 0.58 C ATOM 234 O PRO A 18 1.863 5.776 4.819 1.00 0.60 O ATOM 235 CB PRO A 18 1.671 8.596 3.502 1.00 0.92 C ATOM 236 CG PRO A 18 0.980 7.793 2.434 1.00 1.14 C ATOM 237 CD PRO A 18 1.944 6.716 1.983 1.00 0.91 C ATOM 0 HA PRO A 18 3.733 8.320 4.308 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.009 8.774 4.350 1.00 0.92 H new ATOM 0 HB3 PRO A 18 1.976 9.572 3.125 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.062 7.350 2.820 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.698 8.431 1.596 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.600 5.721 2.266 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.070 6.714 0.900 1.00 0.91 H new ATOM 245 N PRO A 19 2.882 7.147 6.286 1.00 0.57 N ATOM 246 CA PRO A 19 2.451 6.423 7.489 1.00 0.60 C ATOM 247 C PRO A 19 0.936 6.417 7.639 1.00 0.57 C ATOM 248 O PRO A 19 0.364 5.583 8.338 1.00 0.62 O ATOM 249 CB PRO A 19 3.073 7.244 8.604 1.00 0.75 C ATOM 250 CG PRO A 19 4.270 7.837 7.991 1.00 0.80 C ATOM 251 CD PRO A 19 3.813 8.235 6.629 1.00 0.67 C ATOM 0 HA PRO A 19 2.748 5.374 7.475 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.388 8.012 8.963 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.331 6.621 9.461 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.627 8.696 8.560 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.091 7.122 7.944 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.320 9.207 6.632 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.642 8.300 5.924 1.00 0.67 H new ATOM 259 N ASN A 20 0.314 7.382 6.981 1.00 0.58 N ATOM 260 CA ASN A 20 -1.141 7.521 6.943 1.00 0.67 C ATOM 261 C ASN A 20 -1.818 6.314 6.307 1.00 0.59 C ATOM 262 O ASN A 20 -3.023 6.127 6.467 1.00 0.71 O ATOM 263 CB ASN A 20 -1.551 8.744 6.120 1.00 0.82 C ATOM 264 CG ASN A 20 -1.108 10.075 6.683 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.068 10.185 7.331 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.901 11.102 6.418 1.00 1.35 N ATOM 0 H ASN A 20 0.807 8.101 6.451 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.457 7.620 7.982 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.143 8.639 5.115 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.637 8.751 6.025 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.659 12.034 6.756 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.754 10.961 5.876 1.00 1.35 H new ATOM 273 N TRP A 21 -1.064 5.498 5.580 1.00 0.46 N ATOM 274 CA TRP A 21 -1.671 4.471 4.769 1.00 0.45 C ATOM 275 C TRP A 21 -2.105 3.305 5.635 1.00 0.41 C ATOM 276 O TRP A 21 -1.602 3.105 6.747 1.00 0.49 O ATOM 277 CB TRP A 21 -0.724 4.030 3.638 1.00 0.58 C ATOM 278 CG TRP A 21 0.373 3.073 4.021 1.00 0.82 C ATOM 279 CD1 TRP A 21 0.922 2.867 5.255 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.072 2.204 3.127 1.00 1.34 C ATOM 281 NE1 TRP A 21 1.898 1.906 5.180 1.00 1.93 N ATOM 282 CE2 TRP A 21 2.013 1.490 3.885 1.00 1.61 C ATOM 283 CE3 TRP A 21 0.988 1.956 1.755 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.862 0.547 3.320 1.00 2.22 C ATOM 285 CZ3 TRP A 21 1.834 1.020 1.194 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.761 0.325 1.976 1.00 2.92 C ATOM 0 H TRP A 21 -0.045 5.532 5.541 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.563 4.880 4.294 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.322 3.568 2.852 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.266 4.921 3.208 1.00 0.58 H new ATOM 0 HD1 TRP A 21 0.630 3.385 6.157 1.00 1.72 H new ATOM 0 HE1 TRP A 21 2.449 1.558 5.965 1.00 1.93 H new ATOM 0 HE3 TRP A 21 0.274 2.487 1.143 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.578 0.008 3.923 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 1.779 0.822 0.134 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.410 -0.401 1.509 1.00 2.92 H new ATOM 297 N LYS A 22 -3.054 2.560 5.133 1.00 0.41 N ATOM 298 CA LYS A 22 -3.681 1.510 5.913 1.00 0.43 C ATOM 299 C LYS A 22 -3.651 0.181 5.194 1.00 0.46 C ATOM 300 O LYS A 22 -3.274 0.084 4.022 1.00 0.50 O ATOM 301 CB LYS A 22 -5.123 1.864 6.236 1.00 0.50 C ATOM 302 CG LYS A 22 -5.260 3.044 7.170 1.00 0.82 C ATOM 303 CD LYS A 22 -4.700 2.707 8.537 1.00 0.86 C ATOM 304 CE LYS A 22 -5.630 1.808 9.329 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.217 1.708 10.753 1.00 2.06 N ATOM 0 H LYS A 22 -3.415 2.657 4.184 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.108 1.421 6.836 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.652 2.082 5.308 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.610 0.998 6.684 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.734 3.905 6.757 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.309 3.324 7.260 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -3.734 2.216 8.421 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.525 3.628 9.094 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.647 2.196 9.271 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -5.642 0.814 8.883 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -5.876 1.085 11.263 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -4.256 1.315 10.809 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.230 2.654 11.185 1.00 2.06 H new ATOM 319 N THR A 23 -4.071 -0.833 5.917 1.00 0.52 N ATOM 320 CA THR A 23 -4.099 -2.188 5.409 1.00 0.59 C ATOM 321 C THR A 23 -5.492 -2.779 5.501 1.00 0.61 C ATOM 322 O THR A 23 -6.290 -2.396 6.360 1.00 0.75 O ATOM 323 CB THR A 23 -3.116 -3.089 6.172 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.197 -2.841 7.584 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.710 -2.854 5.686 1.00 0.79 C ATOM 0 H THR A 23 -4.404 -0.742 6.877 1.00 0.52 H new ATOM 0 HA THR A 23 -3.800 -2.142 4.362 1.00 0.59 H new ATOM 0 HB THR A 23 -3.386 -4.129 5.986 1.00 0.73 H new ATOM 0 HG1 THR A 23 -2.566 -3.424 8.055 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.023 -3.498 6.234 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.650 -3.082 4.622 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.438 -1.811 5.849 1.00 0.79 H new ATOM 333 N ALA A 24 -5.775 -3.690 4.590 1.00 0.56 N ATOM 334 CA ALA A 24 -7.035 -4.416 4.570 1.00 0.58 C ATOM 335 C ALA A 24 -6.927 -5.580 3.613 1.00 0.50 C ATOM 336 O ALA A 24 -5.885 -5.781 2.997 1.00 0.49 O ATOM 337 CB ALA A 24 -8.191 -3.521 4.159 1.00 0.67 C ATOM 0 H ALA A 24 -5.136 -3.950 3.839 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.235 -4.776 5.579 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.115 -4.099 4.156 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.281 -2.696 4.866 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.007 -3.125 3.160 1.00 0.67 H new ATOM 343 N ARG A 25 -7.989 -6.341 3.495 1.00 0.51 N ATOM 344 CA ARG A 25 -8.003 -7.493 2.632 1.00 0.49 C ATOM 345 C ARG A 25 -9.226 -7.452 1.721 1.00 0.62 C ATOM 346 O ARG A 25 -10.259 -6.889 2.086 1.00 0.79 O ATOM 347 CB ARG A 25 -8.033 -8.762 3.476 1.00 0.56 C ATOM 348 CG ARG A 25 -6.907 -8.878 4.485 1.00 1.21 C ATOM 349 CD ARG A 25 -7.104 -10.060 5.421 1.00 1.29 C ATOM 350 NE ARG A 25 -7.021 -11.342 4.725 1.00 1.90 N ATOM 351 CZ ARG A 25 -7.432 -12.500 5.241 1.00 2.36 C ATOM 352 NH1 ARG A 25 -7.969 -12.544 6.456 1.00 2.40 N ATOM 353 NH2 ARG A 25 -7.295 -13.616 4.543 1.00 3.31 N ATOM 0 H ARG A 25 -8.864 -6.178 3.994 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.104 -7.487 2.016 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.984 -8.807 4.006 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.998 -9.625 2.811 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -5.958 -8.985 3.959 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.846 -7.959 5.068 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.350 -10.027 6.207 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.076 -9.976 5.908 1.00 1.29 H new ATOM 0 HE ARG A 25 -6.624 -11.351 3.786 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -8.069 -11.687 7.001 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -8.281 -13.434 6.844 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -6.876 -13.588 3.613 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -7.608 -14.504 4.935 1.00 3.31 H new ATOM 367 N ASP A 26 -9.099 -8.036 0.539 1.00 0.64 N ATOM 368 CA ASP A 26 -10.215 -8.124 -0.397 1.00 0.81 C ATOM 369 C ASP A 26 -11.091 -9.301 -0.046 1.00 0.82 C ATOM 370 O ASP A 26 -10.684 -10.157 0.743 1.00 0.76 O ATOM 371 CB ASP A 26 -9.737 -8.274 -1.849 1.00 0.94 C ATOM 372 CG ASP A 26 -8.949 -7.085 -2.353 1.00 1.37 C ATOM 373 OD1 ASP A 26 -9.540 -5.992 -2.498 1.00 1.94 O ATOM 374 OD2 ASP A 26 -7.742 -7.246 -2.623 1.00 1.65 O ATOM 0 H ASP A 26 -8.233 -8.458 0.203 1.00 0.64 H new ATOM 0 HA ASP A 26 -10.778 -7.194 -0.316 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.120 -9.169 -1.929 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -10.603 -8.425 -2.494 1.00 0.94 H new ATOM 379 N PRO A 27 -12.302 -9.369 -0.617 1.00 0.99 N ATOM 380 CA PRO A 27 -13.221 -10.467 -0.390 1.00 1.11 C ATOM 381 C PRO A 27 -12.549 -11.837 -0.513 1.00 1.08 C ATOM 382 O PRO A 27 -12.860 -12.762 0.237 1.00 1.23 O ATOM 383 CB PRO A 27 -14.285 -10.285 -1.485 1.00 1.27 C ATOM 384 CG PRO A 27 -13.752 -9.232 -2.381 1.00 1.30 C ATOM 385 CD PRO A 27 -12.902 -8.376 -1.506 1.00 1.17 C ATOM 0 HA PRO A 27 -13.627 -10.447 0.621 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.453 -11.215 -2.028 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.243 -9.989 -1.057 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.171 -9.664 -3.196 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -14.558 -8.655 -2.835 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.151 -7.828 -2.074 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.489 -7.638 -0.959 1.00 1.17 H new ATOM 393 N GLU A 28 -11.606 -11.955 -1.444 1.00 1.03 N ATOM 394 CA GLU A 28 -10.934 -13.219 -1.693 1.00 1.17 C ATOM 395 C GLU A 28 -9.680 -13.363 -0.826 1.00 1.11 C ATOM 396 O GLU A 28 -8.626 -13.791 -1.296 1.00 1.20 O ATOM 397 CB GLU A 28 -10.573 -13.307 -3.171 1.00 1.33 C ATOM 398 CG GLU A 28 -11.717 -12.906 -4.084 1.00 1.49 C ATOM 399 CD GLU A 28 -11.413 -13.160 -5.541 1.00 2.05 C ATOM 400 OE1 GLU A 28 -10.814 -12.278 -6.187 1.00 2.81 O ATOM 401 OE2 GLU A 28 -11.774 -14.244 -6.043 1.00 2.22 O ATOM 0 H GLU A 28 -11.292 -11.187 -2.037 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.608 -14.034 -1.429 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -9.715 -12.665 -3.369 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.269 -14.327 -3.405 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.613 -13.459 -3.802 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -11.937 -11.848 -3.942 1.00 1.49 H new ATOM 408 N GLY A 29 -9.830 -13.012 0.445 1.00 1.05 N ATOM 409 CA GLY A 29 -8.832 -13.298 1.467 1.00 1.11 C ATOM 410 C GLY A 29 -7.441 -12.707 1.248 1.00 0.98 C ATOM 411 O GLY A 29 -6.542 -12.970 2.042 1.00 1.12 O ATOM 0 H GLY A 29 -10.651 -12.519 0.797 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -9.210 -12.935 2.423 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.733 -14.380 1.553 1.00 1.11 H new ATOM 415 N LYS A 30 -7.239 -11.907 0.213 1.00 0.81 N ATOM 416 CA LYS A 30 -5.924 -11.311 -0.008 1.00 0.80 C ATOM 417 C LYS A 30 -5.800 -10.017 0.788 1.00 0.59 C ATOM 418 O LYS A 30 -6.709 -9.205 0.783 1.00 0.51 O ATOM 419 CB LYS A 30 -5.694 -11.030 -1.497 1.00 0.98 C ATOM 420 CG LYS A 30 -4.295 -10.513 -1.821 1.00 1.63 C ATOM 421 CD LYS A 30 -3.227 -11.564 -1.541 1.00 2.29 C ATOM 422 CE LYS A 30 -1.837 -11.101 -1.972 1.00 3.20 C ATOM 423 NZ LYS A 30 -1.281 -10.045 -1.081 1.00 3.71 N ATOM 0 H LYS A 30 -7.949 -11.657 -0.475 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.166 -12.018 0.330 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -5.872 -11.946 -2.061 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -6.428 -10.299 -1.836 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -4.250 -10.218 -2.869 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.091 -9.620 -1.230 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -3.217 -11.795 -0.476 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -3.480 -12.486 -2.065 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -1.161 -11.956 -1.982 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -1.885 -10.721 -2.993 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -0.818 -9.313 -1.657 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -2.051 -9.615 -0.529 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -0.586 -10.468 -0.434 1.00 3.71 H new ATOM 437 N ILE A 31 -4.659 -9.821 1.433 1.00 0.64 N ATOM 438 CA ILE A 31 -4.412 -8.623 2.233 1.00 0.56 C ATOM 439 C ILE A 31 -3.520 -7.666 1.433 1.00 0.56 C ATOM 440 O ILE A 31 -2.577 -8.108 0.772 1.00 0.69 O ATOM 441 CB ILE A 31 -3.714 -8.970 3.570 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.308 -7.696 4.313 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.503 -9.862 3.346 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.077 -7.460 5.586 1.00 0.85 C ATOM 0 H ILE A 31 -3.881 -10.481 1.419 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.371 -8.157 2.461 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.428 -9.520 4.184 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.245 -7.747 4.547 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -3.448 -6.841 3.652 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -2.035 -10.088 4.304 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.818 -10.790 2.869 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.787 -9.349 2.704 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.732 -6.538 6.054 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.140 -7.376 5.359 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.917 -8.295 6.268 1.00 0.85 H new ATOM 456 N TYR A 32 -3.831 -6.377 1.452 1.00 0.47 N ATOM 457 CA TYR A 32 -3.081 -5.406 0.659 1.00 0.49 C ATOM 458 C TYR A 32 -2.919 -4.065 1.378 1.00 0.42 C ATOM 459 O TYR A 32 -3.402 -3.872 2.498 1.00 0.42 O ATOM 460 CB TYR A 32 -3.773 -5.189 -0.689 1.00 0.59 C ATOM 461 CG TYR A 32 -5.180 -4.648 -0.590 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.228 -5.456 -0.172 1.00 0.90 C ATOM 463 CD2 TYR A 32 -5.459 -3.330 -0.925 1.00 2.11 C ATOM 464 CE1 TYR A 32 -7.514 -4.967 -0.089 1.00 1.77 C ATOM 465 CE2 TYR A 32 -6.744 -2.835 -0.847 1.00 3.06 C ATOM 466 CZ TYR A 32 -7.766 -3.659 -0.427 1.00 2.85 C ATOM 467 OH TYR A 32 -9.048 -3.172 -0.349 1.00 3.83 O ATOM 0 H TYR A 32 -4.592 -5.979 2.003 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.083 -5.816 0.506 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.173 -4.500 -1.284 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.798 -6.137 -1.227 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -6.033 -6.485 0.093 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -4.658 -2.683 -1.251 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -8.319 -5.608 0.240 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -6.948 -1.808 -1.113 1.00 3.06 H new ATOM 0 HH TYR A 32 -9.535 -3.644 0.359 1.00 3.83 H new ATOM 477 N TYR A 33 -2.238 -3.151 0.697 1.00 0.47 N ATOM 478 CA TYR A 33 -1.945 -1.819 1.204 1.00 0.46 C ATOM 479 C TYR A 33 -2.674 -0.761 0.385 1.00 0.41 C ATOM 480 O TYR A 33 -2.813 -0.905 -0.826 1.00 0.49 O ATOM 481 CB TYR A 33 -0.449 -1.551 1.082 1.00 0.63 C ATOM 482 CG TYR A 33 0.432 -2.424 1.948 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.598 -2.148 3.299 1.00 0.80 C ATOM 484 CD2 TYR A 33 1.071 -3.540 1.423 1.00 0.77 C ATOM 485 CE1 TYR A 33 1.385 -2.952 4.102 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.855 -4.353 2.221 1.00 0.89 C ATOM 487 CZ TYR A 33 2.097 -4.002 3.520 1.00 0.90 C ATOM 488 OH TYR A 33 2.778 -4.870 4.359 1.00 1.13 O ATOM 0 H TYR A 33 -1.868 -3.319 -0.239 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.269 -1.770 2.244 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.155 -1.685 0.041 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.261 -0.508 1.335 1.00 0.63 H new ATOM 0 HD1 TYR A 33 0.103 -1.290 3.730 1.00 0.80 H new ATOM 0 HD2 TYR A 33 0.954 -3.776 0.376 1.00 0.77 H new ATOM 0 HE1 TYR A 33 1.448 -2.770 5.165 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.275 -5.263 1.819 1.00 0.89 H new ATOM 0 HH TYR A 33 3.230 -5.555 3.824 1.00 1.13 H new ATOM 498 N TYR A 34 -3.125 0.304 1.032 1.00 0.37 N ATOM 499 CA TYR A 34 -3.722 1.426 0.311 1.00 0.38 C ATOM 500 C TYR A 34 -3.285 2.766 0.887 1.00 0.35 C ATOM 501 O TYR A 34 -3.187 2.938 2.101 1.00 0.43 O ATOM 502 CB TYR A 34 -5.252 1.311 0.243 1.00 0.56 C ATOM 503 CG TYR A 34 -5.940 0.992 1.550 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.072 -0.318 1.992 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.439 2.009 2.353 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.686 -0.604 3.197 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.054 1.732 3.553 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.235 0.386 3.932 1.00 2.19 C ATOM 509 OH TYR A 34 -7.794 0.152 5.173 1.00 2.97 O ATOM 0 H TYR A 34 -3.091 0.418 2.045 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.350 1.380 -0.713 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.653 2.250 -0.138 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.509 0.537 -0.481 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.689 -1.125 1.385 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.343 3.035 2.030 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.727 -1.623 3.552 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.392 2.533 4.194 1.00 2.24 H new ATOM 0 HH TYR A 34 -7.358 -0.622 5.588 1.00 2.97 H new ATOM 519 N HIS A 35 -3.006 3.707 -0.012 1.00 0.35 N ATOM 520 CA HIS A 35 -2.520 5.018 0.353 1.00 0.39 C ATOM 521 C HIS A 35 -3.679 5.997 0.360 1.00 0.39 C ATOM 522 O HIS A 35 -4.305 6.229 -0.671 1.00 0.45 O ATOM 523 CB HIS A 35 -1.487 5.513 -0.669 1.00 0.47 C ATOM 524 CG HIS A 35 -0.287 4.635 -0.898 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.370 3.346 -1.380 1.00 2.03 N ATOM 526 CD2 HIS A 35 1.038 4.901 -0.785 1.00 1.94 C ATOM 527 CE1 HIS A 35 0.848 2.863 -1.556 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.720 3.785 -1.204 1.00 2.50 N ATOM 0 H HIS A 35 -3.114 3.572 -1.017 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.059 4.953 1.339 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.993 5.652 -1.624 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.135 6.494 -0.349 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -1.237 2.843 -1.571 1.00 2.03 H new ATOM 0 HD2 HIS A 35 1.477 5.822 -0.430 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.088 1.877 -1.926 1.00 2.59 H new ATOM 537 N VAL A 36 -3.940 6.574 1.509 1.00 0.40 N ATOM 538 CA VAL A 36 -5.050 7.487 1.687 1.00 0.47 C ATOM 539 C VAL A 36 -4.817 8.857 1.031 1.00 0.54 C ATOM 540 O VAL A 36 -5.753 9.453 0.503 1.00 0.62 O ATOM 541 CB VAL A 36 -5.311 7.652 3.185 1.00 0.53 C ATOM 542 CG1 VAL A 36 -5.965 6.398 3.734 1.00 0.59 C ATOM 543 CG2 VAL A 36 -3.997 7.907 3.901 1.00 0.54 C ATOM 0 H VAL A 36 -3.387 6.424 2.353 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.919 7.058 1.188 1.00 0.47 H new ATOM 0 HB VAL A 36 -5.979 8.498 3.346 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.149 6.521 4.801 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -6.911 6.226 3.220 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.306 5.545 3.575 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.181 8.025 4.969 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.325 7.064 3.740 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.540 8.816 3.509 1.00 0.54 H new ATOM 553 N ILE A 37 -3.586 9.364 1.064 1.00 0.57 N ATOM 554 CA ILE A 37 -3.284 10.641 0.419 1.00 0.67 C ATOM 555 C ILE A 37 -3.367 10.528 -1.100 1.00 0.61 C ATOM 556 O ILE A 37 -4.135 11.227 -1.763 1.00 0.68 O ATOM 557 CB ILE A 37 -1.868 11.159 0.784 1.00 0.80 C ATOM 558 CG1 ILE A 37 -1.864 11.759 2.174 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.370 12.192 -0.218 1.00 0.87 C ATOM 560 CD1 ILE A 37 -1.821 10.745 3.277 1.00 0.94 C ATOM 0 H ILE A 37 -2.792 8.918 1.523 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.032 11.345 0.785 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.194 10.303 0.755 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.004 12.421 2.270 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.755 12.375 2.295 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.375 12.530 0.072 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.326 11.744 -1.211 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.052 13.042 -0.234 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -1.821 11.255 4.240 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.695 10.097 3.210 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -0.916 10.145 3.184 1.00 0.94 H new ATOM 572 N THR A 38 -2.572 9.620 -1.627 1.00 0.54 N ATOM 573 CA THR A 38 -2.356 9.518 -3.058 1.00 0.53 C ATOM 574 C THR A 38 -3.389 8.653 -3.782 1.00 0.47 C ATOM 575 O THR A 38 -3.517 8.738 -5.003 1.00 0.51 O ATOM 576 CB THR A 38 -0.943 8.993 -3.338 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.683 7.822 -2.550 1.00 0.53 O ATOM 578 CG2 THR A 38 0.080 10.060 -3.007 1.00 0.68 C ATOM 0 H THR A 38 -2.057 8.932 -1.077 1.00 0.54 H new ATOM 0 HA THR A 38 -2.473 10.526 -3.456 1.00 0.53 H new ATOM 0 HB THR A 38 -0.871 8.736 -4.395 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.269 7.597 -2.602 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.081 9.679 -3.209 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.103 10.942 -3.620 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.001 10.327 -1.953 1.00 0.68 H new ATOM 586 N ARG A 39 -4.118 7.826 -3.023 1.00 0.42 N ATOM 587 CA ARG A 39 -5.071 6.862 -3.591 1.00 0.41 C ATOM 588 C ARG A 39 -4.340 5.781 -4.380 1.00 0.35 C ATOM 589 O ARG A 39 -4.724 5.443 -5.499 1.00 0.40 O ATOM 590 CB ARG A 39 -6.114 7.543 -4.490 1.00 0.53 C ATOM 591 CG ARG A 39 -7.326 8.077 -3.763 1.00 0.83 C ATOM 592 CD ARG A 39 -6.997 9.382 -3.099 1.00 1.37 C ATOM 593 NE ARG A 39 -8.080 9.852 -2.236 1.00 2.08 N ATOM 594 CZ ARG A 39 -8.035 10.981 -1.530 1.00 2.85 C ATOM 595 NH1 ARG A 39 -6.931 11.718 -1.513 1.00 3.22 N ATOM 596 NH2 ARG A 39 -9.093 11.368 -0.829 1.00 3.62 N ATOM 0 H ARG A 39 -4.066 7.805 -2.005 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.596 6.405 -2.752 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.634 8.366 -5.020 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.445 6.828 -5.243 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.149 8.215 -4.464 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.660 7.355 -3.018 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -6.088 9.268 -2.509 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -6.790 10.133 -3.861 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.922 9.280 -2.171 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -6.111 11.421 -2.042 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -6.902 12.581 -0.971 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -9.941 10.801 -0.831 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -9.058 12.232 -0.289 1.00 3.62 H new ATOM 610 N GLN A 40 -3.290 5.233 -3.789 1.00 0.30 N ATOM 611 CA GLN A 40 -2.504 4.201 -4.430 1.00 0.31 C ATOM 612 C GLN A 40 -2.581 2.925 -3.610 1.00 0.29 C ATOM 613 O GLN A 40 -2.982 2.961 -2.457 1.00 0.29 O ATOM 614 CB GLN A 40 -1.070 4.672 -4.529 1.00 0.37 C ATOM 615 CG GLN A 40 -0.923 5.994 -5.237 1.00 0.43 C ATOM 616 CD GLN A 40 0.482 6.523 -5.214 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.234 6.290 -4.269 1.00 0.73 O ATOM 618 NE2 GLN A 40 0.839 7.243 -6.257 1.00 0.71 N ATOM 0 H GLN A 40 -2.964 5.492 -2.858 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.890 4.000 -5.429 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.653 4.757 -3.526 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.483 3.919 -5.055 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -1.246 5.883 -6.272 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.587 6.723 -4.773 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.176 7.407 -7.015 1.00 0.71 H new ATOM 0 HE22 GLN A 40 1.778 7.637 -6.307 1.00 0.71 H new ATOM 627 N THR A 41 -2.177 1.805 -4.172 1.00 0.34 N ATOM 628 CA THR A 41 -2.305 0.539 -3.469 1.00 0.35 C ATOM 629 C THR A 41 -1.246 -0.463 -3.909 1.00 0.48 C ATOM 630 O THR A 41 -0.825 -0.460 -5.067 1.00 0.62 O ATOM 631 CB THR A 41 -3.711 -0.064 -3.655 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.729 -1.455 -3.314 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.177 0.147 -5.074 1.00 0.45 C ATOM 0 H THR A 41 -1.762 1.741 -5.102 1.00 0.34 H new ATOM 0 HA THR A 41 -2.152 0.750 -2.411 1.00 0.35 H new ATOM 0 HB THR A 41 -4.397 0.447 -2.979 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.419 -1.570 -2.391 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.171 -0.282 -5.198 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.213 1.215 -5.290 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.484 -0.339 -5.761 1.00 0.45 H new ATOM 641 N GLN A 42 -0.790 -1.290 -2.970 1.00 0.51 N ATOM 642 CA GLN A 42 0.122 -2.380 -3.292 1.00 0.65 C ATOM 643 C GLN A 42 -0.409 -3.671 -2.679 1.00 0.67 C ATOM 644 O GLN A 42 -0.730 -3.705 -1.492 1.00 0.74 O ATOM 645 CB GLN A 42 1.528 -2.105 -2.745 1.00 0.90 C ATOM 646 CG GLN A 42 1.997 -0.668 -2.906 1.00 1.09 C ATOM 647 CD GLN A 42 3.473 -0.502 -2.595 1.00 1.70 C ATOM 648 OE1 GLN A 42 4.315 -0.543 -3.488 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.799 -0.349 -1.320 1.00 2.06 N ATOM 0 H GLN A 42 -1.038 -1.224 -1.983 1.00 0.51 H new ATOM 0 HA GLN A 42 0.185 -2.469 -4.376 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.550 -2.364 -1.687 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.235 -2.763 -3.249 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.804 -0.338 -3.927 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.415 -0.023 -2.248 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.070 -0.320 -0.607 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.779 -0.260 -1.051 1.00 2.06 H new ATOM 658 N TRP A 43 -0.520 -4.722 -3.481 1.00 0.77 N ATOM 659 CA TRP A 43 -0.976 -6.013 -2.975 1.00 0.94 C ATOM 660 C TRP A 43 0.197 -6.876 -2.539 1.00 1.09 C ATOM 661 O TRP A 43 0.133 -7.566 -1.521 1.00 1.28 O ATOM 662 CB TRP A 43 -1.802 -6.758 -4.031 1.00 1.10 C ATOM 663 CG TRP A 43 -3.251 -6.377 -4.039 1.00 1.93 C ATOM 664 CD1 TRP A 43 -4.266 -7.029 -3.403 1.00 2.71 C ATOM 665 CD2 TRP A 43 -3.849 -5.263 -4.711 1.00 2.83 C ATOM 666 NE1 TRP A 43 -5.457 -6.385 -3.631 1.00 3.66 N ATOM 667 CE2 TRP A 43 -5.228 -5.301 -4.432 1.00 3.72 C ATOM 668 CE3 TRP A 43 -3.353 -4.237 -5.516 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -6.115 -4.353 -4.933 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -4.235 -3.298 -6.012 1.00 4.59 C ATOM 671 CH2 TRP A 43 -5.603 -3.362 -5.719 1.00 5.14 C ATOM 0 H TRP A 43 -0.303 -4.708 -4.477 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.608 -5.817 -2.108 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.378 -6.562 -5.016 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -1.718 -7.830 -3.855 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -4.150 -7.922 -2.807 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -6.365 -6.669 -3.263 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -2.300 -4.179 -5.747 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -7.170 -4.400 -4.708 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -3.863 -2.500 -6.637 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -6.266 -2.612 -6.123 1.00 5.14 H new ATOM 682 N ASP A 44 1.262 -6.839 -3.321 1.00 1.15 N ATOM 683 CA ASP A 44 2.421 -7.687 -3.078 1.00 1.38 C ATOM 684 C ASP A 44 3.654 -6.900 -2.587 1.00 1.54 C ATOM 685 O ASP A 44 4.341 -7.362 -1.677 1.00 1.73 O ATOM 686 CB ASP A 44 2.749 -8.474 -4.350 1.00 1.52 C ATOM 687 CG ASP A 44 3.738 -9.593 -4.112 1.00 1.87 C ATOM 688 OD1 ASP A 44 3.459 -10.470 -3.264 1.00 1.96 O ATOM 689 OD2 ASP A 44 4.778 -9.624 -4.800 1.00 2.22 O ATOM 0 H ASP A 44 1.350 -6.229 -4.134 1.00 1.15 H new ATOM 0 HA ASP A 44 2.163 -8.373 -2.272 1.00 1.38 H new ATOM 0 HB2 ASP A 44 1.829 -8.890 -4.761 1.00 1.52 H new ATOM 0 HB3 ASP A 44 3.153 -7.792 -5.099 1.00 1.52 H new ATOM 694 N PRO A 45 3.963 -5.707 -3.166 1.00 1.54 N ATOM 695 CA PRO A 45 5.125 -4.890 -2.742 1.00 1.74 C ATOM 696 C PRO A 45 5.148 -4.538 -1.244 1.00 1.70 C ATOM 697 O PRO A 45 4.106 -4.443 -0.589 1.00 1.44 O ATOM 698 CB PRO A 45 4.980 -3.616 -3.576 1.00 1.71 C ATOM 699 CG PRO A 45 4.228 -4.040 -4.782 1.00 1.63 C ATOM 700 CD PRO A 45 3.260 -5.078 -4.305 1.00 1.44 C ATOM 0 HA PRO A 45 6.054 -5.439 -2.895 1.00 1.74 H new ATOM 0 HB2 PRO A 45 4.444 -2.842 -3.027 1.00 1.71 H new ATOM 0 HB3 PRO A 45 5.953 -3.203 -3.841 1.00 1.71 H new ATOM 0 HG2 PRO A 45 3.707 -3.197 -5.236 1.00 1.63 H new ATOM 0 HG3 PRO A 45 4.898 -4.447 -5.540 1.00 1.63 H new ATOM 0 HD2 PRO A 45 2.314 -4.633 -3.997 1.00 1.44 H new ATOM 0 HD3 PRO A 45 3.032 -5.803 -5.086 1.00 1.44 H new ATOM 708 N PRO A 46 6.370 -4.336 -0.705 1.00 2.09 N ATOM 709 CA PRO A 46 6.627 -4.033 0.714 1.00 2.19 C ATOM 710 C PRO A 46 6.189 -2.634 1.149 1.00 1.88 C ATOM 711 O PRO A 46 5.889 -1.772 0.318 1.00 1.83 O ATOM 712 CB PRO A 46 8.149 -4.169 0.863 1.00 2.80 C ATOM 713 CG PRO A 46 8.613 -4.809 -0.395 1.00 2.91 C ATOM 714 CD PRO A 46 7.630 -4.404 -1.452 1.00 2.56 C ATOM 0 HA PRO A 46 6.050 -4.708 1.346 1.00 2.19 H new ATOM 0 HB2 PRO A 46 8.618 -3.196 1.005 1.00 2.80 H new ATOM 0 HB3 PRO A 46 8.406 -4.776 1.731 1.00 2.80 H new ATOM 0 HG2 PRO A 46 9.620 -4.480 -0.652 1.00 2.91 H new ATOM 0 HG3 PRO A 46 8.649 -5.893 -0.291 1.00 2.91 H new ATOM 0 HD2 PRO A 46 7.888 -3.444 -1.900 1.00 2.56 H new ATOM 0 HD3 PRO A 46 7.583 -5.132 -2.262 1.00 2.56 H new ATOM 722 N THR A 47 6.118 -2.449 2.469 1.00 1.90 N ATOM 723 CA THR A 47 5.755 -1.178 3.097 1.00 1.71 C ATOM 724 C THR A 47 6.712 -0.031 2.714 1.00 1.61 C ATOM 725 O THR A 47 7.379 -0.061 1.678 1.00 1.98 O ATOM 726 CB THR A 47 5.718 -1.345 4.643 1.00 1.96 C ATOM 727 OG1 THR A 47 5.165 -0.184 5.277 1.00 2.48 O ATOM 728 CG2 THR A 47 7.107 -1.621 5.210 1.00 2.17 C ATOM 0 H THR A 47 6.314 -3.190 3.142 1.00 1.90 H new ATOM 0 HA THR A 47 4.766 -0.906 2.727 1.00 1.71 H new ATOM 0 HB THR A 47 5.079 -2.203 4.853 1.00 1.96 H new ATOM 0 HG1 THR A 47 5.152 -0.316 6.248 1.00 2.48 H new ATOM 0 HG21 THR A 47 7.043 -1.732 6.292 1.00 2.17 H new ATOM 0 HG22 THR A 47 7.502 -2.538 4.774 1.00 2.17 H new ATOM 0 HG23 THR A 47 7.770 -0.790 4.969 1.00 2.17 H new ATOM 736 N TRP A 48 6.769 0.967 3.586 1.00 1.47 N ATOM 737 CA TRP A 48 7.463 2.221 3.338 1.00 1.59 C ATOM 738 C TRP A 48 8.892 2.008 2.864 1.00 2.09 C ATOM 739 O TRP A 48 9.336 2.635 1.902 1.00 2.50 O ATOM 740 CB TRP A 48 7.493 3.046 4.612 1.00 1.58 C ATOM 741 CG TRP A 48 6.157 3.259 5.251 1.00 2.10 C ATOM 742 CD1 TRP A 48 5.107 3.960 4.740 1.00 2.69 C ATOM 743 CD2 TRP A 48 5.744 2.794 6.540 1.00 2.79 C ATOM 744 NE1 TRP A 48 4.060 3.950 5.626 1.00 3.60 N ATOM 745 CE2 TRP A 48 4.426 3.237 6.739 1.00 3.59 C ATOM 746 CE3 TRP A 48 6.360 2.036 7.541 1.00 3.19 C ATOM 747 CZ2 TRP A 48 3.711 2.950 7.901 1.00 4.46 C ATOM 748 CZ3 TRP A 48 5.651 1.753 8.693 1.00 4.04 C ATOM 749 CH2 TRP A 48 4.338 2.209 8.864 1.00 4.57 C ATOM 0 H TRP A 48 6.325 0.925 4.503 1.00 1.47 H new ATOM 0 HA TRP A 48 6.918 2.739 2.549 1.00 1.59 H new ATOM 0 HB2 TRP A 48 8.150 2.556 5.330 1.00 1.58 H new ATOM 0 HB3 TRP A 48 7.933 4.018 4.389 1.00 1.58 H new ATOM 0 HD1 TRP A 48 5.100 4.452 3.778 1.00 2.69 H new ATOM 0 HE1 TRP A 48 3.156 4.400 5.481 1.00 3.60 H new ATOM 0 HE3 TRP A 48 7.371 1.678 7.416 1.00 3.19 H new ATOM 0 HZ2 TRP A 48 2.698 3.300 8.036 1.00 4.46 H new ATOM 0 HZ3 TRP A 48 6.117 1.171 9.474 1.00 4.04 H new ATOM 0 HH2 TRP A 48 3.810 1.970 9.775 1.00 4.57 H new ATOM 760 N GLU A 49 9.610 1.136 3.544 1.00 2.28 N ATOM 761 CA GLU A 49 10.982 0.860 3.188 1.00 2.88 C ATOM 762 C GLU A 49 11.120 -0.532 2.620 1.00 3.01 C ATOM 763 O GLU A 49 10.543 -1.490 3.137 1.00 2.83 O ATOM 764 CB GLU A 49 11.885 1.032 4.394 1.00 3.28 C ATOM 765 CG GLU A 49 11.940 2.462 4.843 1.00 3.50 C ATOM 766 CD GLU A 49 12.981 2.703 5.911 1.00 3.96 C ATOM 767 OE1 GLU A 49 12.732 2.352 7.082 1.00 4.34 O ATOM 768 OE2 GLU A 49 14.057 3.239 5.584 1.00 4.31 O ATOM 0 H GLU A 49 9.264 0.608 4.345 1.00 2.28 H new ATOM 0 HA GLU A 49 11.285 1.572 2.420 1.00 2.88 H new ATOM 0 HB2 GLU A 49 11.525 0.407 5.211 1.00 3.28 H new ATOM 0 HB3 GLU A 49 12.890 0.688 4.149 1.00 3.28 H new ATOM 0 HG2 GLU A 49 12.153 3.099 3.985 1.00 3.50 H new ATOM 0 HG3 GLU A 49 10.962 2.756 5.223 1.00 3.50 H new ATOM 775 N SER A 50 11.900 -0.639 1.567 1.00 3.45 N ATOM 776 CA SER A 50 12.076 -1.903 0.887 1.00 3.65 C ATOM 777 C SER A 50 13.452 -2.468 1.219 1.00 4.15 C ATOM 778 O SER A 50 14.455 -1.750 1.180 1.00 4.51 O ATOM 779 CB SER A 50 11.909 -1.723 -0.624 1.00 3.88 C ATOM 780 OG SER A 50 11.642 -2.965 -1.249 1.00 3.94 O ATOM 0 H SER A 50 12.424 0.137 1.162 1.00 3.45 H new ATOM 0 HA SER A 50 11.315 -2.606 1.226 1.00 3.65 H new ATOM 0 HB2 SER A 50 11.095 -1.027 -0.825 1.00 3.88 H new ATOM 0 HB3 SER A 50 12.814 -1.285 -1.045 1.00 3.88 H new ATOM 0 HG SER A 50 11.698 -2.860 -2.222 1.00 3.94 H new ATOM 786 N PRO A 51 13.498 -3.761 1.575 1.00 4.30 N ATOM 787 CA PRO A 51 14.724 -4.435 2.024 1.00 4.86 C ATOM 788 C PRO A 51 15.823 -4.487 0.973 1.00 5.25 C ATOM 789 O PRO A 51 15.651 -4.016 -0.151 1.00 5.17 O ATOM 790 CB PRO A 51 14.250 -5.849 2.370 1.00 4.95 C ATOM 791 CG PRO A 51 12.984 -6.026 1.610 1.00 4.51 C ATOM 792 CD PRO A 51 12.345 -4.674 1.569 1.00 4.07 C ATOM 0 HA PRO A 51 15.179 -3.896 2.855 1.00 4.86 H new ATOM 0 HB2 PRO A 51 14.991 -6.595 2.083 1.00 4.95 H new ATOM 0 HB3 PRO A 51 14.086 -5.959 3.442 1.00 4.95 H new ATOM 0 HG2 PRO A 51 13.180 -6.397 0.604 1.00 4.51 H new ATOM 0 HG3 PRO A 51 12.333 -6.752 2.097 1.00 4.51 H new ATOM 0 HD2 PRO A 51 11.733 -4.544 0.677 1.00 4.07 H new ATOM 0 HD3 PRO A 51 11.695 -4.509 2.428 1.00 4.07 H new ATOM 800 N GLY A 52 16.935 -5.110 1.334 1.00 5.81 N ATOM 801 CA GLY A 52 18.049 -5.228 0.422 1.00 6.31 C ATOM 802 C GLY A 52 17.761 -6.166 -0.739 1.00 6.37 C ATOM 803 O GLY A 52 18.247 -5.953 -1.848 1.00 6.69 O ATOM 0 H GLY A 52 17.084 -5.537 2.248 1.00 5.81 H new ATOM 0 HA2 GLY A 52 18.300 -4.241 0.033 1.00 6.31 H new ATOM 0 HA3 GLY A 52 18.922 -5.588 0.966 1.00 6.31 H new ATOM 807 N ASP A 53 16.961 -7.194 -0.491 1.00 6.19 N ATOM 808 CA ASP A 53 16.632 -8.169 -1.526 1.00 6.33 C ATOM 809 C ASP A 53 15.811 -7.533 -2.641 1.00 6.05 C ATOM 810 O ASP A 53 15.919 -7.927 -3.806 1.00 6.38 O ATOM 811 CB ASP A 53 15.895 -9.378 -0.933 1.00 6.31 C ATOM 812 CG ASP A 53 14.684 -8.997 -0.102 1.00 6.39 C ATOM 813 OD1 ASP A 53 14.870 -8.564 1.050 1.00 6.43 O ATOM 814 OD2 ASP A 53 13.541 -9.149 -0.585 1.00 6.68 O ATOM 0 H ASP A 53 16.528 -7.376 0.415 1.00 6.19 H new ATOM 0 HA ASP A 53 17.570 -8.521 -1.956 1.00 6.33 H new ATOM 0 HB2 ASP A 53 15.578 -10.034 -1.743 1.00 6.31 H new ATOM 0 HB3 ASP A 53 16.587 -9.948 -0.313 1.00 6.31 H new ATOM 819 N ASP A 54 15.007 -6.538 -2.294 1.00 5.55 N ATOM 820 CA ASP A 54 14.171 -5.864 -3.282 1.00 5.42 C ATOM 821 C ASP A 54 14.834 -4.590 -3.793 1.00 5.70 C ATOM 822 O ASP A 54 14.828 -4.320 -4.994 1.00 6.03 O ATOM 823 CB ASP A 54 12.804 -5.524 -2.690 1.00 4.89 C ATOM 824 CG ASP A 54 11.888 -4.842 -3.691 1.00 5.29 C ATOM 825 OD1 ASP A 54 11.146 -5.544 -4.409 1.00 5.43 O ATOM 826 OD2 ASP A 54 11.912 -3.594 -3.772 1.00 5.73 O ATOM 0 H ASP A 54 14.915 -6.180 -1.343 1.00 5.55 H new ATOM 0 HA ASP A 54 14.041 -6.549 -4.120 1.00 5.42 H new ATOM 0 HB2 ASP A 54 12.329 -6.438 -2.333 1.00 4.89 H new ATOM 0 HB3 ASP A 54 12.938 -4.875 -1.825 1.00 4.89 H new ATOM 831 N ALA A 55 15.415 -3.815 -2.888 1.00 5.71 N ATOM 832 CA ALA A 55 16.018 -2.545 -3.260 1.00 6.11 C ATOM 833 C ALA A 55 17.431 -2.417 -2.708 1.00 6.49 C ATOM 834 O ALA A 55 17.627 -2.130 -1.526 1.00 6.87 O ATOM 835 CB ALA A 55 15.154 -1.389 -2.777 1.00 6.51 C ATOM 0 H ALA A 55 15.481 -4.043 -1.896 1.00 5.71 H new ATOM 0 HA ALA A 55 16.081 -2.511 -4.348 1.00 6.11 H new ATOM 0 HB1 ALA A 55 15.617 -0.445 -3.062 1.00 6.51 H new ATOM 0 HB2 ALA A 55 14.165 -1.460 -3.230 1.00 6.51 H new ATOM 0 HB3 ALA A 55 15.060 -1.434 -1.692 1.00 6.51 H new ATOM 841 N SER A 56 18.407 -2.643 -3.569 1.00 6.72 N ATOM 842 CA SER A 56 19.802 -2.481 -3.207 1.00 7.37 C ATOM 843 C SER A 56 20.613 -2.194 -4.464 1.00 7.87 C ATOM 844 O SER A 56 20.893 -3.148 -5.226 1.00 8.29 O ATOM 845 CB SER A 56 20.327 -3.734 -2.497 1.00 7.63 C ATOM 846 OG SER A 56 21.549 -3.472 -1.825 1.00 8.00 O ATOM 847 OXT SER A 56 20.938 -1.011 -4.702 1.00 8.04 O ATOM 0 H SER A 56 18.256 -2.942 -4.532 1.00 6.72 H new ATOM 0 HA SER A 56 19.900 -1.644 -2.516 1.00 7.37 H new ATOM 0 HB2 SER A 56 19.584 -4.087 -1.781 1.00 7.63 H new ATOM 0 HB3 SER A 56 20.473 -4.532 -3.225 1.00 7.63 H new ATOM 0 HG SER A 56 21.859 -4.288 -1.380 1.00 8.00 H new TER 853 SER A 56