USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=16 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 42 GLN :FLIP amide:sc= -2.9! C(o=-4.5!,f=-3.7!) USER MOD Set 1.2: A 47 THR OG1 : rot -174:sc= -0.774! USER MOD Set 2.1: A 20 ASN : amide:sc= -2.53! C(o=-2.7!,f=-8.6!) USER MOD Set 2.2: A 35 HIS : +bothHN:sc= -2.64! C(o=-2.7!,f=-24!) USER MOD Set 2.3: A 38 THR OG1 : rot 177:sc= 1.49 USER MOD Set 2.4: A 40 GLN : amide:sc= 1.01 K(o=-2.7,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ -152:sc= -2! (180deg=-3.17!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.241 USER MOD Single : A 14 THR OG1 : rot -23:sc= 0.117 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+ 178:sc= 0 (180deg=-0.00534) USER MOD Single : A 32 TYR OH : rot 28:sc= 1.16 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 161:sc= 0.126 USER MOD Single : A 41 THR OG1 : rot 48:sc= 0.188 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.486 3.629 4.454 1.00 4.59 N ATOM 2 CA GLY A 1 -7.256 4.010 5.657 1.00 3.64 C ATOM 3 C GLY A 1 -8.595 3.330 5.694 1.00 2.76 C ATOM 4 O GLY A 1 -9.256 3.221 4.670 1.00 2.77 O ATOM 0 H1 GLY A 1 -5.468 3.696 4.657 1.00 4.59 H new ATOM 0 H2 GLY A 1 -6.722 2.652 4.186 1.00 4.59 H new ATOM 0 H3 GLY A 1 -6.726 4.270 3.671 1.00 4.59 H new ATOM 0 HA2 GLY A 1 -6.689 3.748 6.551 1.00 3.64 H new ATOM 0 HA3 GLY A 1 -7.395 5.091 5.673 1.00 3.64 H new ATOM 10 N SER A 2 -8.993 2.893 6.878 1.00 2.24 N ATOM 11 CA SER A 2 -10.249 2.178 7.068 1.00 1.63 C ATOM 12 C SER A 2 -11.431 3.060 6.654 1.00 1.26 C ATOM 13 O SER A 2 -12.493 2.566 6.273 1.00 1.42 O ATOM 14 CB SER A 2 -10.368 1.752 8.537 1.00 1.56 C ATOM 15 OG SER A 2 -11.517 0.955 8.767 1.00 1.94 O ATOM 0 H SER A 2 -8.456 3.023 7.735 1.00 2.24 H new ATOM 0 HA SER A 2 -10.263 1.288 6.439 1.00 1.63 H new ATOM 0 HB2 SER A 2 -9.477 1.195 8.826 1.00 1.56 H new ATOM 0 HB3 SER A 2 -10.409 2.639 9.169 1.00 1.56 H new ATOM 0 HG SER A 2 -11.556 0.703 9.713 1.00 1.94 H new ATOM 21 N ASP A 3 -11.220 4.373 6.727 1.00 1.32 N ATOM 22 CA ASP A 3 -12.242 5.358 6.378 1.00 1.37 C ATOM 23 C ASP A 3 -12.534 5.367 4.877 1.00 1.11 C ATOM 24 O ASP A 3 -13.632 5.727 4.455 1.00 1.19 O ATOM 25 CB ASP A 3 -11.781 6.757 6.796 1.00 1.91 C ATOM 26 CG ASP A 3 -11.355 6.833 8.245 1.00 2.41 C ATOM 27 OD1 ASP A 3 -10.169 6.563 8.536 1.00 2.97 O ATOM 28 OD2 ASP A 3 -12.203 7.163 9.100 1.00 2.86 O ATOM 0 H ASP A 3 -10.337 4.784 7.029 1.00 1.32 H new ATOM 0 HA ASP A 3 -13.154 5.081 6.907 1.00 1.37 H new ATOM 0 HB2 ASP A 3 -10.949 7.063 6.162 1.00 1.91 H new ATOM 0 HB3 ASP A 3 -12.590 7.466 6.624 1.00 1.91 H new ATOM 33 N LEU A 4 -11.552 4.975 4.073 1.00 0.96 N ATOM 34 CA LEU A 4 -11.666 5.075 2.625 1.00 0.86 C ATOM 35 C LEU A 4 -11.705 3.700 1.966 1.00 0.82 C ATOM 36 O LEU A 4 -10.943 2.805 2.326 1.00 0.85 O ATOM 37 CB LEU A 4 -10.499 5.891 2.046 1.00 0.92 C ATOM 38 CG LEU A 4 -10.445 7.357 2.481 1.00 1.26 C ATOM 39 CD1 LEU A 4 -9.767 7.508 3.834 1.00 1.58 C ATOM 40 CD2 LEU A 4 -9.738 8.199 1.428 1.00 1.70 C ATOM 0 H LEU A 4 -10.668 4.585 4.401 1.00 0.96 H new ATOM 0 HA LEU A 4 -12.606 5.584 2.410 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.564 5.410 2.332 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.556 5.854 0.958 1.00 0.92 H new ATOM 0 HG LEU A 4 -11.470 7.715 2.582 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.745 8.561 4.114 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -10.322 6.945 4.584 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.748 7.127 3.775 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -9.708 9.239 1.753 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -8.721 7.832 1.292 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -10.278 8.129 0.484 1.00 1.70 H new ATOM 52 N PRO A 5 -12.613 3.525 0.990 1.00 0.84 N ATOM 53 CA PRO A 5 -12.725 2.290 0.203 1.00 0.88 C ATOM 54 C PRO A 5 -11.469 2.044 -0.632 1.00 0.82 C ATOM 55 O PRO A 5 -10.796 2.992 -1.045 1.00 0.76 O ATOM 56 CB PRO A 5 -13.933 2.547 -0.710 1.00 0.96 C ATOM 57 CG PRO A 5 -14.665 3.681 -0.080 1.00 1.16 C ATOM 58 CD PRO A 5 -13.619 4.518 0.588 1.00 0.91 C ATOM 0 HA PRO A 5 -12.841 1.408 0.833 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.615 2.797 -1.722 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.566 1.663 -0.784 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -15.210 4.258 -0.827 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -15.398 3.321 0.642 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -13.203 5.263 -0.091 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -14.020 5.057 1.446 1.00 0.91 H new ATOM 66 N PRO A 6 -11.141 0.766 -0.896 1.00 0.86 N ATOM 67 CA PRO A 6 -9.895 0.391 -1.576 1.00 0.80 C ATOM 68 C PRO A 6 -9.800 0.916 -3.013 1.00 0.73 C ATOM 69 O PRO A 6 -10.784 0.947 -3.754 1.00 0.80 O ATOM 70 CB PRO A 6 -9.932 -1.144 -1.578 1.00 0.91 C ATOM 71 CG PRO A 6 -10.921 -1.511 -0.526 1.00 1.16 C ATOM 72 CD PRO A 6 -11.940 -0.412 -0.531 1.00 0.99 C ATOM 0 HA PRO A 6 -9.030 0.819 -1.069 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.232 -1.530 -2.552 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -8.950 -1.562 -1.358 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.383 -2.475 -0.741 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -10.442 -1.597 0.449 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.736 -0.601 -1.251 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.414 -0.294 0.444 1.00 0.99 H new ATOM 80 N PRO A 7 -8.590 1.338 -3.398 1.00 0.63 N ATOM 81 CA PRO A 7 -8.257 1.843 -4.732 1.00 0.58 C ATOM 82 C PRO A 7 -7.903 0.738 -5.721 1.00 0.60 C ATOM 83 O PRO A 7 -7.564 -0.385 -5.331 1.00 0.64 O ATOM 84 CB PRO A 7 -7.008 2.709 -4.487 1.00 0.51 C ATOM 85 CG PRO A 7 -6.733 2.638 -3.020 1.00 0.54 C ATOM 86 CD PRO A 7 -7.418 1.397 -2.532 1.00 0.60 C ATOM 0 HA PRO A 7 -9.105 2.370 -5.170 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.159 2.338 -5.061 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.180 3.738 -4.801 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.661 2.595 -2.825 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.114 3.521 -2.508 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.787 0.514 -2.638 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.692 1.469 -1.479 1.00 0.60 H new ATOM 94 N SER A 8 -7.998 1.059 -6.999 1.00 0.63 N ATOM 95 CA SER A 8 -7.423 0.221 -8.035 1.00 0.67 C ATOM 96 C SER A 8 -5.973 0.665 -8.192 1.00 0.57 C ATOM 97 O SER A 8 -5.687 1.864 -8.118 1.00 0.50 O ATOM 98 CB SER A 8 -8.205 0.416 -9.341 1.00 0.80 C ATOM 99 OG SER A 8 -7.809 -0.507 -10.339 1.00 1.57 O ATOM 0 H SER A 8 -8.469 1.895 -7.344 1.00 0.63 H new ATOM 0 HA SER A 8 -7.471 -0.838 -7.780 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.271 0.303 -9.145 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.054 1.432 -9.706 1.00 0.80 H new ATOM 0 HG SER A 8 -8.331 -0.352 -11.154 1.00 1.57 H new ATOM 105 N PRO A 9 -5.025 -0.265 -8.400 1.00 0.62 N ATOM 106 CA PRO A 9 -3.613 0.069 -8.237 1.00 0.57 C ATOM 107 C PRO A 9 -3.055 0.939 -9.358 1.00 0.49 C ATOM 108 O PRO A 9 -3.274 0.685 -10.546 1.00 0.61 O ATOM 109 CB PRO A 9 -2.932 -1.301 -8.234 1.00 0.79 C ATOM 110 CG PRO A 9 -3.845 -2.192 -9.008 1.00 0.96 C ATOM 111 CD PRO A 9 -5.241 -1.669 -8.788 1.00 0.81 C ATOM 0 HA PRO A 9 -3.447 0.659 -7.336 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.945 -1.252 -8.695 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.791 -1.669 -7.218 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.590 -2.183 -10.068 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.759 -3.224 -8.669 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.846 -1.747 -9.691 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.760 -2.226 -8.008 1.00 0.81 H new ATOM 119 N PRO A 10 -2.306 1.977 -8.964 1.00 0.44 N ATOM 120 CA PRO A 10 -1.533 2.827 -9.852 1.00 0.52 C ATOM 121 C PRO A 10 -0.104 2.319 -10.026 1.00 0.51 C ATOM 122 O PRO A 10 0.422 1.611 -9.166 1.00 0.50 O ATOM 123 CB PRO A 10 -1.537 4.184 -9.131 1.00 0.67 C ATOM 124 CG PRO A 10 -2.025 3.924 -7.736 1.00 0.72 C ATOM 125 CD PRO A 10 -2.168 2.434 -7.583 1.00 0.56 C ATOM 0 HA PRO A 10 -1.951 2.863 -10.858 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.538 4.619 -9.118 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.187 4.894 -9.643 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.322 4.320 -7.003 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.979 4.421 -7.564 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.299 1.992 -7.096 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.038 2.171 -6.981 1.00 0.56 H new ATOM 133 N ALA A 11 0.527 2.696 -11.127 1.00 0.69 N ATOM 134 CA ALA A 11 1.945 2.433 -11.318 1.00 0.81 C ATOM 135 C ALA A 11 2.759 3.234 -10.305 1.00 0.71 C ATOM 136 O ALA A 11 3.813 2.801 -9.839 1.00 0.74 O ATOM 137 CB ALA A 11 2.359 2.790 -12.736 1.00 1.07 C ATOM 0 H ALA A 11 0.080 3.185 -11.902 1.00 0.69 H new ATOM 0 HA ALA A 11 2.136 1.371 -11.162 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.422 2.589 -12.866 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.787 2.190 -13.444 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.165 3.847 -12.916 1.00 1.07 H new ATOM 143 N ALA A 12 2.232 4.404 -9.964 1.00 0.69 N ATOM 144 CA ALA A 12 2.854 5.320 -9.011 1.00 0.69 C ATOM 145 C ALA A 12 2.993 4.717 -7.613 1.00 0.49 C ATOM 146 O ALA A 12 3.780 5.194 -6.807 1.00 0.53 O ATOM 147 CB ALA A 12 2.071 6.620 -8.945 1.00 0.87 C ATOM 0 H ALA A 12 1.351 4.749 -10.345 1.00 0.69 H new ATOM 0 HA ALA A 12 3.863 5.517 -9.374 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.545 7.294 -8.231 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.056 7.086 -9.930 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.049 6.414 -8.626 1.00 0.87 H new ATOM 153 N ALA A 13 2.227 3.669 -7.345 1.00 0.39 N ATOM 154 CA ALA A 13 2.102 3.089 -5.999 1.00 0.49 C ATOM 155 C ALA A 13 3.452 2.695 -5.397 1.00 0.62 C ATOM 156 O ALA A 13 3.621 2.700 -4.182 1.00 0.82 O ATOM 157 CB ALA A 13 1.181 1.883 -6.036 1.00 0.58 C ATOM 0 H ALA A 13 1.669 3.189 -8.052 1.00 0.39 H new ATOM 0 HA ALA A 13 1.678 3.862 -5.358 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.095 1.460 -5.035 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.195 2.189 -6.387 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.591 1.133 -6.712 1.00 0.58 H new ATOM 163 N THR A 14 4.399 2.352 -6.255 1.00 0.64 N ATOM 164 CA THR A 14 5.711 1.885 -5.823 1.00 0.88 C ATOM 165 C THR A 14 6.569 3.023 -5.252 1.00 0.81 C ATOM 166 O THR A 14 7.559 2.767 -4.565 1.00 1.02 O ATOM 167 CB THR A 14 6.472 1.184 -6.973 1.00 1.09 C ATOM 168 OG1 THR A 14 7.720 0.668 -6.489 1.00 1.44 O ATOM 169 CG2 THR A 14 6.727 2.136 -8.135 1.00 1.05 C ATOM 0 H THR A 14 4.283 2.388 -7.268 1.00 0.64 H new ATOM 0 HA THR A 14 5.531 1.161 -5.028 1.00 0.88 H new ATOM 0 HB THR A 14 5.850 0.365 -7.336 1.00 1.09 H new ATOM 0 HG1 THR A 14 7.991 1.164 -5.688 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.263 1.610 -8.925 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.776 2.500 -8.523 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.325 2.980 -7.790 1.00 1.05 H new ATOM 177 N ILE A 15 6.232 4.266 -5.607 1.00 0.60 N ATOM 178 CA ILE A 15 6.989 5.447 -5.197 1.00 0.63 C ATOM 179 C ILE A 15 7.088 5.585 -3.657 1.00 0.74 C ATOM 180 O ILE A 15 6.760 4.667 -2.905 1.00 1.22 O ATOM 181 CB ILE A 15 6.337 6.721 -5.804 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.365 7.847 -5.955 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.152 7.185 -4.964 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.495 7.498 -6.889 1.00 0.79 C ATOM 0 H ILE A 15 5.422 4.480 -6.189 1.00 0.60 H new ATOM 0 HA ILE A 15 8.005 5.330 -5.573 1.00 0.63 H new ATOM 0 HB ILE A 15 5.968 6.462 -6.797 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.863 8.742 -6.322 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.775 8.090 -4.975 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.716 8.078 -5.412 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.402 6.395 -4.925 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.490 7.415 -3.953 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.188 8.337 -6.952 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.021 6.621 -6.512 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.095 7.283 -7.880 1.00 0.79 H new ATOM 196 N VAL A 16 7.536 6.747 -3.207 1.00 0.91 N ATOM 197 CA VAL A 16 7.738 7.001 -1.785 1.00 1.01 C ATOM 198 C VAL A 16 6.395 7.152 -1.087 1.00 0.88 C ATOM 199 O VAL A 16 5.522 7.884 -1.557 1.00 0.96 O ATOM 200 CB VAL A 16 8.579 8.268 -1.548 1.00 1.34 C ATOM 201 CG1 VAL A 16 8.971 8.360 -0.085 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.812 8.272 -2.437 1.00 1.56 C ATOM 0 H VAL A 16 7.769 7.536 -3.810 1.00 0.91 H new ATOM 0 HA VAL A 16 8.279 6.149 -1.373 1.00 1.01 H new ATOM 0 HB VAL A 16 7.979 9.140 -1.807 1.00 1.34 H new ATOM 0 HG11 VAL A 16 9.566 9.259 0.076 1.00 1.47 H new ATOM 0 HG12 VAL A 16 8.072 8.404 0.530 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.556 7.483 0.191 1.00 1.47 H new ATOM 0 HG21 VAL A 16 10.391 9.177 -2.252 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.424 7.398 -2.214 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.507 8.244 -3.483 1.00 1.56 H new ATOM 212 N LEU A 17 6.233 6.474 0.040 1.00 0.81 N ATOM 213 CA LEU A 17 4.937 6.411 0.685 1.00 0.72 C ATOM 214 C LEU A 17 5.005 6.902 2.129 1.00 0.69 C ATOM 215 O LEU A 17 5.867 6.485 2.898 1.00 0.77 O ATOM 216 CB LEU A 17 4.433 4.968 0.643 1.00 0.81 C ATOM 217 CG LEU A 17 2.921 4.810 0.827 1.00 1.50 C ATOM 218 CD1 LEU A 17 2.170 5.622 -0.218 1.00 1.79 C ATOM 219 CD2 LEU A 17 2.525 3.351 0.733 1.00 2.36 C ATOM 0 H LEU A 17 6.976 5.966 0.520 1.00 0.81 H new ATOM 0 HA LEU A 17 4.248 7.065 0.150 1.00 0.72 H new ATOM 0 HB2 LEU A 17 4.717 4.527 -0.312 1.00 0.81 H new ATOM 0 HB3 LEU A 17 4.941 4.398 1.421 1.00 0.81 H new ATOM 0 HG LEU A 17 2.656 5.182 1.817 1.00 1.50 H new ATOM 0 HD11 LEU A 17 1.097 5.498 -0.073 1.00 1.79 H new ATOM 0 HD12 LEU A 17 2.431 6.675 -0.117 1.00 1.79 H new ATOM 0 HD13 LEU A 17 2.444 5.275 -1.214 1.00 1.79 H new ATOM 0 HD21 LEU A 17 1.447 3.257 0.866 1.00 2.36 H new ATOM 0 HD22 LEU A 17 2.805 2.960 -0.245 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.037 2.784 1.510 1.00 2.36 H new ATOM 231 N PRO A 18 4.107 7.829 2.499 1.00 0.71 N ATOM 232 CA PRO A 18 3.942 8.296 3.876 1.00 0.72 C ATOM 233 C PRO A 18 3.015 7.383 4.697 1.00 0.58 C ATOM 234 O PRO A 18 2.162 6.686 4.143 1.00 0.60 O ATOM 235 CB PRO A 18 3.317 9.694 3.708 1.00 0.92 C ATOM 236 CG PRO A 18 3.185 9.919 2.234 1.00 1.14 C ATOM 237 CD PRO A 18 3.228 8.562 1.594 1.00 0.91 C ATOM 0 HA PRO A 18 4.886 8.301 4.421 1.00 0.72 H new ATOM 0 HB2 PRO A 18 2.345 9.747 4.198 1.00 0.92 H new ATOM 0 HB3 PRO A 18 3.946 10.459 4.164 1.00 0.92 H new ATOM 0 HG2 PRO A 18 2.250 10.429 2.001 1.00 1.14 H new ATOM 0 HG3 PRO A 18 3.993 10.549 1.863 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.239 8.109 1.530 1.00 0.91 H new ATOM 0 HD3 PRO A 18 3.627 8.601 0.580 1.00 0.91 H new ATOM 245 N PRO A 19 3.166 7.416 6.039 1.00 0.57 N ATOM 246 CA PRO A 19 2.502 6.493 6.998 1.00 0.60 C ATOM 247 C PRO A 19 0.973 6.448 6.954 1.00 0.57 C ATOM 248 O PRO A 19 0.358 5.587 7.584 1.00 0.62 O ATOM 249 CB PRO A 19 2.918 7.081 8.330 1.00 0.75 C ATOM 250 CG PRO A 19 4.233 7.678 8.070 1.00 0.80 C ATOM 251 CD PRO A 19 4.053 8.353 6.755 1.00 0.67 C ATOM 0 HA PRO A 19 2.794 5.465 6.782 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.203 7.828 8.675 1.00 0.75 H new ATOM 0 HB3 PRO A 19 2.975 6.314 9.102 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.514 8.386 8.850 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.017 6.921 8.029 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.601 9.339 6.863 1.00 0.67 H new ATOM 0 HD3 PRO A 19 5.001 8.492 6.236 1.00 0.67 H new ATOM 259 N ASN A 20 0.379 7.380 6.236 1.00 0.58 N ATOM 260 CA ASN A 20 -1.089 7.506 6.139 1.00 0.67 C ATOM 261 C ASN A 20 -1.767 6.236 5.626 1.00 0.59 C ATOM 262 O ASN A 20 -2.990 6.114 5.696 1.00 0.71 O ATOM 263 CB ASN A 20 -1.494 8.620 5.181 1.00 0.82 C ATOM 264 CG ASN A 20 -0.683 9.867 5.288 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.417 9.946 4.745 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.238 10.862 5.925 1.00 1.35 N ATOM 0 H ASN A 20 0.888 8.080 5.697 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.412 7.716 7.159 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.423 8.245 4.160 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.541 8.868 5.358 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -0.756 11.759 5.989 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.154 10.743 6.358 1.00 1.35 H new ATOM 273 N TRP A 21 -0.998 5.320 5.065 1.00 0.46 N ATOM 274 CA TRP A 21 -1.567 4.155 4.425 1.00 0.45 C ATOM 275 C TRP A 21 -1.997 3.133 5.463 1.00 0.41 C ATOM 276 O TRP A 21 -1.426 3.038 6.548 1.00 0.49 O ATOM 277 CB TRP A 21 -0.556 3.528 3.455 1.00 0.58 C ATOM 278 CG TRP A 21 0.689 3.022 4.127 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.855 3.702 4.298 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.889 1.730 4.714 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.764 2.920 4.963 1.00 1.93 N ATOM 282 CE2 TRP A 21 2.196 1.704 5.229 1.00 1.61 C ATOM 283 CE3 TRP A 21 0.089 0.596 4.859 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.721 0.590 5.879 1.00 2.22 C ATOM 285 CZ3 TRP A 21 0.609 -0.509 5.502 1.00 3.15 C ATOM 286 CH2 TRP A 21 1.915 -0.505 6.005 1.00 2.92 C ATOM 0 H TRP A 21 0.021 5.363 5.041 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.445 4.470 3.861 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.035 2.703 2.928 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.278 4.268 2.704 1.00 0.58 H new ATOM 0 HD1 TRP A 21 2.038 4.711 3.959 1.00 1.72 H new ATOM 0 HE1 TRP A 21 3.711 3.200 5.218 1.00 1.93 H new ATOM 0 HE3 TRP A 21 -0.920 0.583 4.475 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.728 0.592 6.269 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 -0.002 -1.392 5.619 1.00 3.15 H new ATOM 0 HH2 TRP A 21 2.293 -1.386 6.503 1.00 2.92 H new ATOM 297 N LYS A 22 -3.023 2.394 5.118 1.00 0.41 N ATOM 298 CA LYS A 22 -3.530 1.331 5.969 1.00 0.43 C ATOM 299 C LYS A 22 -3.717 0.042 5.204 1.00 0.46 C ATOM 300 O LYS A 22 -3.608 -0.003 3.977 1.00 0.50 O ATOM 301 CB LYS A 22 -4.851 1.715 6.605 1.00 0.50 C ATOM 302 CG LYS A 22 -4.686 2.713 7.723 1.00 0.82 C ATOM 303 CD LYS A 22 -3.980 2.068 8.904 1.00 0.86 C ATOM 304 CE LYS A 22 -4.830 0.988 9.548 1.00 1.54 C ATOM 305 NZ LYS A 22 -4.116 0.302 10.662 1.00 2.06 N ATOM 0 H LYS A 22 -3.533 2.508 4.242 1.00 0.41 H new ATOM 0 HA LYS A 22 -2.782 1.179 6.747 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.509 2.133 5.843 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.339 0.820 6.991 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.113 3.571 7.372 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -5.662 3.087 8.033 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -3.036 1.637 8.572 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -3.739 2.831 9.644 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -5.751 1.430 9.927 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -5.115 0.254 8.794 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -4.733 -0.427 11.073 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -3.250 -0.143 10.297 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -3.866 0.997 11.394 1.00 2.06 H new ATOM 319 N THR A 23 -4.031 -0.987 5.962 1.00 0.52 N ATOM 320 CA THR A 23 -4.169 -2.333 5.453 1.00 0.59 C ATOM 321 C THR A 23 -5.631 -2.756 5.372 1.00 0.61 C ATOM 322 O THR A 23 -6.407 -2.538 6.305 1.00 0.75 O ATOM 323 CB THR A 23 -3.411 -3.319 6.360 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.855 -3.177 7.717 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.924 -3.054 6.295 1.00 0.79 C ATOM 0 H THR A 23 -4.200 -0.909 6.965 1.00 0.52 H new ATOM 0 HA THR A 23 -3.749 -2.348 4.447 1.00 0.59 H new ATOM 0 HB THR A 23 -3.612 -4.332 6.013 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.370 -3.809 8.288 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.400 -3.758 6.941 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.577 -3.176 5.269 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.721 -2.036 6.628 1.00 0.79 H new ATOM 333 N ALA A 24 -6.000 -3.325 4.239 1.00 0.56 N ATOM 334 CA ALA A 24 -7.297 -3.951 4.067 1.00 0.58 C ATOM 335 C ALA A 24 -7.170 -5.065 3.057 1.00 0.50 C ATOM 336 O ALA A 24 -6.185 -5.125 2.321 1.00 0.49 O ATOM 337 CB ALA A 24 -8.342 -2.964 3.607 1.00 0.67 C ATOM 0 H ALA A 24 -5.407 -3.366 3.410 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.619 -4.343 5.032 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.298 -3.474 3.491 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.442 -2.169 4.346 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.041 -2.535 2.651 1.00 0.67 H new ATOM 343 N ARG A 25 -8.146 -5.939 3.015 1.00 0.51 N ATOM 344 CA ARG A 25 -8.078 -7.091 2.174 1.00 0.49 C ATOM 345 C ARG A 25 -9.340 -7.220 1.332 1.00 0.62 C ATOM 346 O ARG A 25 -10.361 -6.600 1.634 1.00 0.79 O ATOM 347 CB ARG A 25 -7.932 -8.325 3.044 1.00 0.56 C ATOM 348 CG ARG A 25 -7.803 -8.060 4.529 1.00 1.21 C ATOM 349 CD ARG A 25 -7.658 -9.361 5.296 1.00 1.29 C ATOM 350 NE ARG A 25 -7.674 -9.154 6.741 1.00 1.90 N ATOM 351 CZ ARG A 25 -7.606 -10.137 7.634 1.00 2.36 C ATOM 352 NH1 ARG A 25 -7.447 -11.395 7.241 1.00 2.40 N ATOM 353 NH2 ARG A 25 -7.677 -9.856 8.927 1.00 3.31 N ATOM 0 H ARG A 25 -9.003 -5.865 3.563 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.223 -6.991 1.506 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.796 -8.969 2.881 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.054 -8.880 2.713 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -6.938 -7.424 4.716 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -8.680 -7.519 4.884 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -8.467 -10.037 5.018 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -6.725 -9.847 5.011 1.00 1.29 H new ATOM 0 HE ARG A 25 -7.741 -8.197 7.087 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -7.376 -11.614 6.247 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -7.396 -12.143 7.933 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -7.783 -8.889 9.234 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -7.625 -10.607 9.616 1.00 3.31 H new ATOM 367 N ASP A 26 -9.266 -8.027 0.279 1.00 0.64 N ATOM 368 CA ASP A 26 -10.458 -8.387 -0.478 1.00 0.81 C ATOM 369 C ASP A 26 -11.175 -9.494 0.240 1.00 0.82 C ATOM 370 O ASP A 26 -10.595 -10.149 1.109 1.00 0.76 O ATOM 371 CB ASP A 26 -10.155 -8.864 -1.914 1.00 0.94 C ATOM 372 CG ASP A 26 -9.771 -7.760 -2.878 1.00 1.37 C ATOM 373 OD1 ASP A 26 -10.372 -6.668 -2.796 1.00 1.94 O ATOM 374 OD2 ASP A 26 -8.829 -7.953 -3.673 1.00 1.65 O ATOM 0 H ASP A 26 -8.400 -8.441 -0.067 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.064 -7.484 -0.554 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.346 -9.594 -1.877 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.032 -9.380 -2.304 1.00 0.94 H new ATOM 379 N PRO A 27 -12.436 -9.724 -0.107 1.00 0.99 N ATOM 380 CA PRO A 27 -13.209 -10.829 0.419 1.00 1.11 C ATOM 381 C PRO A 27 -12.448 -12.154 0.345 1.00 1.08 C ATOM 382 O PRO A 27 -12.565 -13.006 1.226 1.00 1.23 O ATOM 383 CB PRO A 27 -14.442 -10.866 -0.497 1.00 1.27 C ATOM 384 CG PRO A 27 -14.106 -9.965 -1.626 1.00 1.30 C ATOM 385 CD PRO A 27 -13.241 -8.920 -1.021 1.00 1.17 C ATOM 0 HA PRO A 27 -13.449 -10.696 1.474 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.644 -11.878 -0.846 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.335 -10.526 0.028 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.586 -10.500 -2.420 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.003 -9.531 -2.068 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.632 -8.407 -1.765 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.819 -8.157 -0.500 1.00 1.17 H new ATOM 393 N GLU A 28 -11.640 -12.303 -0.700 1.00 1.03 N ATOM 394 CA GLU A 28 -10.925 -13.541 -0.942 1.00 1.17 C ATOM 395 C GLU A 28 -9.545 -13.531 -0.281 1.00 1.11 C ATOM 396 O GLU A 28 -8.546 -13.898 -0.894 1.00 1.20 O ATOM 397 CB GLU A 28 -10.805 -13.762 -2.447 1.00 1.33 C ATOM 398 CG GLU A 28 -12.119 -13.532 -3.177 1.00 1.49 C ATOM 399 CD GLU A 28 -12.108 -14.029 -4.605 1.00 2.05 C ATOM 400 OE1 GLU A 28 -11.332 -13.497 -5.422 1.00 2.81 O ATOM 401 OE2 GLU A 28 -12.891 -14.951 -4.916 1.00 2.22 O ATOM 0 H GLU A 28 -11.467 -11.575 -1.393 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.485 -14.363 -0.497 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.047 -13.090 -2.850 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.462 -14.779 -2.635 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.921 -14.031 -2.633 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.347 -12.466 -3.173 1.00 1.49 H new ATOM 408 N GLY A 29 -9.522 -13.088 0.972 1.00 1.05 N ATOM 409 CA GLY A 29 -8.367 -13.260 1.846 1.00 1.11 C ATOM 410 C GLY A 29 -7.063 -12.638 1.364 1.00 0.98 C ATOM 411 O GLY A 29 -6.010 -12.896 1.951 1.00 1.12 O ATOM 0 H GLY A 29 -10.303 -12.600 1.410 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.609 -12.837 2.821 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.204 -14.328 1.993 1.00 1.11 H new ATOM 415 N LYS A 30 -7.099 -11.818 0.324 1.00 0.81 N ATOM 416 CA LYS A 30 -5.881 -11.159 -0.132 1.00 0.80 C ATOM 417 C LYS A 30 -5.759 -9.789 0.517 1.00 0.59 C ATOM 418 O LYS A 30 -6.711 -9.020 0.506 1.00 0.51 O ATOM 419 CB LYS A 30 -5.870 -11.013 -1.655 1.00 0.98 C ATOM 420 CG LYS A 30 -5.863 -12.336 -2.404 1.00 1.63 C ATOM 421 CD LYS A 30 -5.729 -12.118 -3.902 1.00 2.29 C ATOM 422 CE LYS A 30 -5.643 -13.436 -4.656 1.00 3.20 C ATOM 423 NZ LYS A 30 -6.922 -14.195 -4.624 1.00 3.71 N ATOM 0 H LYS A 30 -7.938 -11.595 -0.211 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.032 -11.777 0.159 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -6.745 -10.439 -1.961 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -4.992 -10.437 -1.948 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.038 -12.954 -2.048 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -6.783 -12.881 -2.194 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -6.583 -11.546 -4.265 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -4.838 -11.524 -4.105 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -5.366 -13.241 -5.692 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -4.851 -14.047 -4.224 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -6.821 -15.068 -5.180 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.158 -14.436 -3.640 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -7.682 -13.612 -5.030 1.00 3.71 H new ATOM 437 N ILE A 31 -4.575 -9.474 1.018 1.00 0.64 N ATOM 438 CA ILE A 31 -4.351 -8.257 1.801 1.00 0.56 C ATOM 439 C ILE A 31 -3.539 -7.233 1.003 1.00 0.56 C ATOM 440 O ILE A 31 -2.617 -7.597 0.283 1.00 0.69 O ATOM 441 CB ILE A 31 -3.616 -8.565 3.123 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.343 -7.276 3.897 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.320 -9.319 2.870 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.542 -6.737 4.631 1.00 0.85 C ATOM 0 H ILE A 31 -3.741 -10.049 0.897 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.332 -7.841 2.030 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.263 -9.203 3.725 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.542 -7.457 4.614 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.983 -6.517 3.203 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.825 -9.521 3.820 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.539 -10.261 2.367 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.665 -8.716 2.241 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -4.267 -5.822 5.155 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.338 -6.522 3.918 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.890 -7.477 5.352 1.00 0.85 H new ATOM 456 N TYR A 32 -3.903 -5.959 1.102 1.00 0.47 N ATOM 457 CA TYR A 32 -3.193 -4.904 0.376 1.00 0.49 C ATOM 458 C TYR A 32 -2.894 -3.727 1.297 1.00 0.42 C ATOM 459 O TYR A 32 -3.290 -3.720 2.464 1.00 0.42 O ATOM 460 CB TYR A 32 -4.038 -4.392 -0.796 1.00 0.59 C ATOM 461 CG TYR A 32 -4.642 -5.478 -1.651 1.00 0.99 C ATOM 462 CD1 TYR A 32 -5.856 -6.055 -1.307 1.00 0.90 C ATOM 463 CD2 TYR A 32 -4.006 -5.922 -2.801 1.00 2.11 C ATOM 464 CE1 TYR A 32 -6.418 -7.045 -2.080 1.00 1.77 C ATOM 465 CE2 TYR A 32 -4.564 -6.914 -3.583 1.00 3.06 C ATOM 466 CZ TYR A 32 -5.770 -7.471 -3.217 1.00 2.85 C ATOM 467 OH TYR A 32 -6.334 -8.459 -3.990 1.00 3.83 O ATOM 0 H TYR A 32 -4.681 -5.630 1.674 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.262 -5.332 0.004 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -4.840 -3.767 -0.404 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.416 -3.755 -1.425 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -6.369 -5.721 -0.417 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -3.061 -5.486 -3.089 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -7.362 -7.485 -1.796 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -4.058 -7.251 -4.476 1.00 3.06 H new ATOM 0 HH TYR A 32 -7.309 -8.433 -3.894 1.00 3.83 H new ATOM 477 N TYR A 33 -2.212 -2.721 0.753 1.00 0.47 N ATOM 478 CA TYR A 33 -1.986 -1.467 1.443 1.00 0.46 C ATOM 479 C TYR A 33 -2.351 -0.323 0.511 1.00 0.41 C ATOM 480 O TYR A 33 -2.088 -0.390 -0.690 1.00 0.49 O ATOM 481 CB TYR A 33 -0.526 -1.311 1.841 1.00 0.63 C ATOM 482 CG TYR A 33 0.158 -2.588 2.283 1.00 0.60 C ATOM 483 CD1 TYR A 33 -0.087 -3.131 3.534 1.00 0.80 C ATOM 484 CD2 TYR A 33 1.053 -3.243 1.449 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.536 -4.292 3.945 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.685 -4.406 1.852 1.00 0.89 C ATOM 487 CZ TYR A 33 1.421 -4.925 3.103 1.00 0.90 C ATOM 488 OH TYR A 33 2.050 -6.080 3.515 1.00 1.13 O ATOM 0 H TYR A 33 -1.803 -2.759 -0.180 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.599 -1.456 2.344 1.00 0.46 H new ATOM 0 HB2 TYR A 33 0.023 -0.897 0.995 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.462 -0.583 2.650 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.779 -2.636 4.200 1.00 0.80 H new ATOM 0 HD2 TYR A 33 1.260 -2.838 0.469 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.330 -4.702 4.923 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.380 -4.904 1.192 1.00 0.89 H new ATOM 0 HH TYR A 33 2.642 -6.402 2.803 1.00 1.13 H new ATOM 498 N TYR A 34 -2.975 0.707 1.053 1.00 0.37 N ATOM 499 CA TYR A 34 -3.410 1.841 0.243 1.00 0.38 C ATOM 500 C TYR A 34 -3.246 3.175 0.961 1.00 0.35 C ATOM 501 O TYR A 34 -3.537 3.295 2.156 1.00 0.43 O ATOM 502 CB TYR A 34 -4.850 1.649 -0.254 1.00 0.56 C ATOM 503 CG TYR A 34 -5.859 1.287 0.810 1.00 0.73 C ATOM 504 CD1 TYR A 34 -5.945 -0.010 1.301 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.738 2.237 1.309 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.873 -0.345 2.260 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.670 1.908 2.270 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.734 0.615 2.742 1.00 2.19 C ATOM 509 OH TYR A 34 -8.653 0.285 3.708 1.00 2.97 O ATOM 0 H TYR A 34 -3.193 0.786 2.046 1.00 0.37 H new ATOM 0 HA TYR A 34 -2.752 1.874 -0.625 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.174 2.569 -0.740 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -4.853 0.868 -1.014 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.273 -0.767 0.924 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.691 3.250 0.939 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.926 -1.357 2.633 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -8.346 2.659 2.651 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.967 1.100 4.153 1.00 2.97 H new ATOM 519 N HIS A 35 -2.793 4.180 0.210 1.00 0.35 N ATOM 520 CA HIS A 35 -2.565 5.514 0.758 1.00 0.39 C ATOM 521 C HIS A 35 -3.799 6.374 0.555 1.00 0.39 C ATOM 522 O HIS A 35 -4.325 6.479 -0.551 1.00 0.45 O ATOM 523 CB HIS A 35 -1.363 6.194 0.085 1.00 0.47 C ATOM 524 CG HIS A 35 -0.845 7.393 0.824 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.607 8.603 0.216 1.00 2.03 N ATOM 526 CD2 HIS A 35 -0.514 7.561 2.123 1.00 1.94 C ATOM 527 CE1 HIS A 35 -0.159 9.467 1.104 1.00 2.59 C ATOM 528 NE2 HIS A 35 -0.095 8.860 2.271 1.00 2.50 N ATOM 0 H HIS A 35 -2.577 4.093 -0.783 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.355 5.407 1.822 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -0.557 5.467 -0.016 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.648 6.497 -0.923 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -0.755 8.802 -0.773 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -0.569 6.813 2.900 1.00 1.94 H new ATOM 0 HE1 HIS A 35 0.109 10.495 0.909 1.00 2.59 H new ATOM 0 HE2 HIS A 35 0.216 9.286 3.144 1.00 2.50 H new ATOM 537 N VAL A 36 -4.224 7.006 1.631 1.00 0.40 N ATOM 538 CA VAL A 36 -5.463 7.755 1.661 1.00 0.47 C ATOM 539 C VAL A 36 -5.383 9.099 0.929 1.00 0.54 C ATOM 540 O VAL A 36 -6.346 9.500 0.285 1.00 0.62 O ATOM 541 CB VAL A 36 -5.864 7.985 3.121 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.377 6.696 3.728 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.663 8.475 3.907 1.00 0.54 C ATOM 0 H VAL A 36 -3.715 7.014 2.515 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.212 7.164 1.134 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.654 8.735 3.159 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.660 6.870 4.766 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.246 6.351 3.168 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.595 5.938 3.687 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.950 8.638 4.946 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.870 7.729 3.863 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.305 9.411 3.478 1.00 0.54 H new ATOM 553 N ILE A 37 -4.247 9.793 1.022 1.00 0.57 N ATOM 554 CA ILE A 37 -4.112 11.089 0.357 1.00 0.67 C ATOM 555 C ILE A 37 -4.090 10.938 -1.157 1.00 0.61 C ATOM 556 O ILE A 37 -4.911 11.509 -1.873 1.00 0.68 O ATOM 557 CB ILE A 37 -2.832 11.852 0.785 1.00 0.80 C ATOM 558 CG1 ILE A 37 -3.027 12.462 2.159 1.00 0.96 C ATOM 559 CG2 ILE A 37 -2.466 12.945 -0.217 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.803 11.505 3.294 1.00 0.94 C ATOM 0 H ILE A 37 -3.423 9.487 1.540 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.985 11.664 0.666 1.00 0.67 H new ATOM 0 HB ILE A 37 -2.012 11.134 0.815 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -2.346 13.306 2.270 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -4.040 12.859 2.228 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.564 13.458 0.117 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -2.288 12.497 -1.195 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -3.285 13.661 -0.289 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.962 12.020 4.241 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.502 10.673 3.212 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.782 11.126 3.254 1.00 0.94 H new ATOM 572 N THR A 38 -3.146 10.145 -1.623 1.00 0.54 N ATOM 573 CA THR A 38 -2.847 10.044 -3.040 1.00 0.53 C ATOM 574 C THR A 38 -3.742 9.063 -3.784 1.00 0.47 C ATOM 575 O THR A 38 -3.806 9.092 -5.015 1.00 0.51 O ATOM 576 CB THR A 38 -1.385 9.652 -3.232 1.00 0.56 C ATOM 577 OG1 THR A 38 -1.065 8.568 -2.353 1.00 0.53 O ATOM 578 CG2 THR A 38 -0.489 10.833 -2.927 1.00 0.68 C ATOM 0 H THR A 38 -2.564 9.552 -1.031 1.00 0.54 H new ATOM 0 HA THR A 38 -3.041 11.028 -3.467 1.00 0.53 H new ATOM 0 HB THR A 38 -1.228 9.344 -4.266 1.00 0.56 H new ATOM 0 HG1 THR A 38 -0.142 8.280 -2.511 1.00 0.53 H new ATOM 0 HG21 THR A 38 0.553 10.545 -3.066 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.731 11.656 -3.599 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.643 11.150 -1.895 1.00 0.68 H new ATOM 586 N ARG A 39 -4.410 8.188 -3.033 1.00 0.42 N ATOM 587 CA ARG A 39 -5.209 7.116 -3.610 1.00 0.41 C ATOM 588 C ARG A 39 -4.325 6.119 -4.347 1.00 0.35 C ATOM 589 O ARG A 39 -4.553 5.808 -5.514 1.00 0.40 O ATOM 590 CB ARG A 39 -6.288 7.660 -4.536 1.00 0.53 C ATOM 591 CG ARG A 39 -7.419 8.342 -3.812 1.00 0.83 C ATOM 592 CD ARG A 39 -8.223 7.310 -3.072 1.00 1.37 C ATOM 593 NE ARG A 39 -9.045 6.500 -3.975 1.00 2.08 N ATOM 594 CZ ARG A 39 -9.787 5.465 -3.582 1.00 2.85 C ATOM 595 NH1 ARG A 39 -9.828 5.133 -2.300 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.499 4.774 -4.468 1.00 3.62 N ATOM 0 H ARG A 39 -4.411 8.205 -2.013 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.705 6.598 -2.789 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.835 8.366 -5.232 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.691 6.840 -5.131 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.027 9.083 -3.116 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -8.053 8.875 -4.521 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.550 6.659 -2.513 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -8.865 7.805 -2.344 1.00 1.37 H new ATOM 0 HE ARG A 39 -9.050 6.743 -4.966 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -9.293 5.669 -1.617 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -10.395 4.341 -1.996 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -10.479 5.035 -5.454 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -11.065 3.983 -4.162 1.00 3.62 H new ATOM 610 N GLN A 40 -3.322 5.601 -3.649 1.00 0.30 N ATOM 611 CA GLN A 40 -2.440 4.606 -4.218 1.00 0.31 C ATOM 612 C GLN A 40 -2.618 3.319 -3.453 1.00 0.29 C ATOM 613 O GLN A 40 -3.063 3.339 -2.311 1.00 0.29 O ATOM 614 CB GLN A 40 -0.994 5.035 -4.085 1.00 0.37 C ATOM 615 CG GLN A 40 -0.716 6.420 -4.594 1.00 0.43 C ATOM 616 CD GLN A 40 0.705 6.853 -4.377 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.060 7.349 -3.312 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.513 6.710 -5.399 1.00 0.71 N ATOM 0 H GLN A 40 -3.104 5.858 -2.686 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.682 4.480 -5.273 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.705 4.980 -3.035 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.365 4.328 -4.626 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.944 6.462 -5.659 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.384 7.124 -4.098 1.00 0.43 H new ATOM 0 HE21 GLN A 40 1.172 6.292 -6.264 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.483 7.017 -5.329 1.00 0.71 H new ATOM 627 N THR A 41 -2.278 2.213 -4.068 1.00 0.34 N ATOM 628 CA THR A 41 -2.380 0.927 -3.412 1.00 0.35 C ATOM 629 C THR A 41 -1.413 -0.069 -4.031 1.00 0.48 C ATOM 630 O THR A 41 -1.247 -0.104 -5.250 1.00 0.62 O ATOM 631 CB THR A 41 -3.812 0.371 -3.451 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.842 -1.018 -3.102 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.422 0.594 -4.812 1.00 0.45 C ATOM 0 H THR A 41 -1.927 2.175 -5.025 1.00 0.34 H new ATOM 0 HA THR A 41 -2.114 1.079 -2.366 1.00 0.35 H new ATOM 0 HB THR A 41 -4.404 0.909 -2.710 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.316 -1.162 -2.288 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.436 0.195 -4.826 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.449 1.662 -5.028 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.822 0.086 -5.567 1.00 0.45 H new ATOM 641 N GLN A 42 -0.764 -0.857 -3.190 1.00 0.51 N ATOM 642 CA GLN A 42 0.202 -1.841 -3.656 1.00 0.65 C ATOM 643 C GLN A 42 0.244 -3.063 -2.742 1.00 0.67 C ATOM 644 O GLN A 42 0.318 -2.935 -1.525 1.00 0.74 O ATOM 645 CB GLN A 42 1.591 -1.188 -3.758 1.00 0.90 C ATOM 646 CG GLN A 42 1.820 -0.045 -2.767 1.00 1.09 C ATOM 647 CD GLN A 42 2.066 -0.491 -1.340 1.00 1.70 C ATOM 648 OE1 GLN A 42 2.771 -1.587 -1.167 1.00 2.55 O flip ATOM 649 NE2 GLN A 42 1.661 0.180 -0.390 1.00 2.06 N flip ATOM 0 H GLN A 42 -0.888 -0.835 -2.178 1.00 0.51 H new ATOM 0 HA GLN A 42 -0.107 -2.188 -4.642 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.352 -1.952 -3.597 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.729 -0.809 -4.771 1.00 0.90 H new ATOM 0 HG2 GLN A 42 2.673 0.544 -3.102 1.00 1.09 H new ATOM 0 HG3 GLN A 42 0.951 0.613 -2.784 1.00 1.09 H new ATOM 0 HE21 GLN A 42 1.116 1.026 -0.558 1.00 2.06 H new ATOM 0 HE22 GLN A 42 1.870 -0.110 0.565 1.00 2.06 H new ATOM 658 N TRP A 43 0.105 -4.246 -3.327 1.00 0.77 N ATOM 659 CA TRP A 43 0.370 -5.484 -2.606 1.00 0.94 C ATOM 660 C TRP A 43 1.783 -5.984 -2.904 1.00 1.09 C ATOM 661 O TRP A 43 2.499 -6.449 -2.017 1.00 1.28 O ATOM 662 CB TRP A 43 -0.663 -6.557 -2.972 1.00 1.10 C ATOM 663 CG TRP A 43 -0.535 -7.829 -2.178 1.00 1.93 C ATOM 664 CD1 TRP A 43 0.144 -8.004 -1.002 1.00 2.71 C ATOM 665 CD2 TRP A 43 -1.117 -9.102 -2.492 1.00 2.83 C ATOM 666 NE1 TRP A 43 0.033 -9.306 -0.579 1.00 3.66 N ATOM 667 CE2 TRP A 43 -0.739 -9.998 -1.471 1.00 3.72 C ATOM 668 CE3 TRP A 43 -1.918 -9.573 -3.535 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -1.134 -11.331 -1.467 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -2.309 -10.900 -3.526 1.00 4.59 C ATOM 671 CH2 TRP A 43 -1.917 -11.764 -2.499 1.00 5.14 C ATOM 0 H TRP A 43 -0.189 -4.374 -4.295 1.00 0.77 H new ATOM 0 HA TRP A 43 0.290 -5.280 -1.538 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.663 -6.149 -2.825 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.567 -6.792 -4.032 1.00 1.10 H new ATOM 0 HD1 TRP A 43 0.688 -7.230 -0.482 1.00 2.71 H new ATOM 0 HE1 TRP A 43 0.457 -9.694 0.264 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -2.226 -8.914 -4.333 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -0.832 -12.001 -0.675 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -2.928 -11.275 -4.327 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -2.240 -12.794 -2.522 1.00 5.14 H new ATOM 682 N ASP A 44 2.182 -5.880 -4.163 1.00 1.15 N ATOM 683 CA ASP A 44 3.451 -6.448 -4.606 1.00 1.38 C ATOM 684 C ASP A 44 4.568 -5.396 -4.689 1.00 1.54 C ATOM 685 O ASP A 44 5.696 -5.670 -4.280 1.00 1.73 O ATOM 686 CB ASP A 44 3.272 -7.138 -5.960 1.00 1.52 C ATOM 687 CG ASP A 44 4.463 -7.991 -6.344 1.00 1.87 C ATOM 688 OD1 ASP A 44 4.528 -9.155 -5.890 1.00 1.96 O ATOM 689 OD2 ASP A 44 5.325 -7.509 -7.109 1.00 2.22 O ATOM 0 H ASP A 44 1.649 -5.410 -4.895 1.00 1.15 H new ATOM 0 HA ASP A 44 3.756 -7.181 -3.859 1.00 1.38 H new ATOM 0 HB2 ASP A 44 2.378 -7.762 -5.930 1.00 1.52 H new ATOM 0 HB3 ASP A 44 3.108 -6.383 -6.729 1.00 1.52 H new ATOM 694 N PRO A 45 4.295 -4.181 -5.224 1.00 1.54 N ATOM 695 CA PRO A 45 5.258 -3.076 -5.156 1.00 1.74 C ATOM 696 C PRO A 45 5.563 -2.704 -3.707 1.00 1.70 C ATOM 697 O PRO A 45 4.656 -2.653 -2.876 1.00 1.44 O ATOM 698 CB PRO A 45 4.545 -1.922 -5.870 1.00 1.71 C ATOM 699 CG PRO A 45 3.529 -2.579 -6.735 1.00 1.63 C ATOM 700 CD PRO A 45 3.087 -3.797 -5.977 1.00 1.44 C ATOM 0 HA PRO A 45 6.216 -3.329 -5.610 1.00 1.74 H new ATOM 0 HB2 PRO A 45 4.077 -1.244 -5.156 1.00 1.71 H new ATOM 0 HB3 PRO A 45 5.244 -1.330 -6.461 1.00 1.71 H new ATOM 0 HG2 PRO A 45 2.689 -1.912 -6.931 1.00 1.63 H new ATOM 0 HG3 PRO A 45 3.953 -2.850 -7.702 1.00 1.63 H new ATOM 0 HD2 PRO A 45 2.251 -3.577 -5.313 1.00 1.44 H new ATOM 0 HD3 PRO A 45 2.760 -4.592 -6.647 1.00 1.44 H new ATOM 708 N PRO A 46 6.847 -2.460 -3.387 1.00 2.09 N ATOM 709 CA PRO A 46 7.283 -2.134 -2.024 1.00 2.19 C ATOM 710 C PRO A 46 6.609 -0.884 -1.479 1.00 1.88 C ATOM 711 O PRO A 46 6.172 -0.011 -2.234 1.00 1.83 O ATOM 712 CB PRO A 46 8.788 -1.908 -2.159 1.00 2.80 C ATOM 713 CG PRO A 46 9.165 -2.607 -3.413 1.00 2.91 C ATOM 714 CD PRO A 46 7.978 -2.488 -4.325 1.00 2.56 C ATOM 0 HA PRO A 46 7.023 -2.928 -1.324 1.00 2.19 H new ATOM 0 HB2 PRO A 46 9.025 -0.845 -2.212 1.00 2.80 H new ATOM 0 HB3 PRO A 46 9.327 -2.313 -1.303 1.00 2.80 H new ATOM 0 HG2 PRO A 46 10.049 -2.154 -3.862 1.00 2.91 H new ATOM 0 HG3 PRO A 46 9.406 -3.652 -3.220 1.00 2.91 H new ATOM 0 HD2 PRO A 46 8.023 -1.583 -4.931 1.00 2.56 H new ATOM 0 HD3 PRO A 46 7.911 -3.330 -5.014 1.00 2.56 H new ATOM 722 N THR A 47 6.554 -0.796 -0.167 1.00 1.90 N ATOM 723 CA THR A 47 5.813 0.261 0.495 1.00 1.71 C ATOM 724 C THR A 47 6.683 0.985 1.517 1.00 1.61 C ATOM 725 O THR A 47 7.915 0.895 1.486 1.00 1.98 O ATOM 726 CB THR A 47 4.542 -0.312 1.178 1.00 1.96 C ATOM 727 OG1 THR A 47 3.697 0.733 1.672 1.00 2.48 O ATOM 728 CG2 THR A 47 4.896 -1.250 2.318 1.00 2.17 C ATOM 0 H THR A 47 7.016 -1.447 0.467 1.00 1.90 H new ATOM 0 HA THR A 47 5.509 0.983 -0.263 1.00 1.71 H new ATOM 0 HB THR A 47 4.004 -0.873 0.414 1.00 1.96 H new ATOM 0 HG1 THR A 47 2.954 0.342 2.178 1.00 2.48 H new ATOM 0 HG21 THR A 47 3.982 -1.632 2.772 1.00 2.17 H new ATOM 0 HG22 THR A 47 5.486 -2.083 1.934 1.00 2.17 H new ATOM 0 HG23 THR A 47 5.475 -0.710 3.067 1.00 2.17 H new ATOM 736 N TRP A 48 6.031 1.688 2.416 1.00 1.47 N ATOM 737 CA TRP A 48 6.715 2.483 3.427 1.00 1.59 C ATOM 738 C TRP A 48 7.357 1.584 4.479 1.00 2.09 C ATOM 739 O TRP A 48 8.499 1.789 4.898 1.00 2.50 O ATOM 740 CB TRP A 48 5.739 3.433 4.109 1.00 1.58 C ATOM 741 CG TRP A 48 6.347 4.187 5.254 1.00 2.10 C ATOM 742 CD1 TRP A 48 7.358 5.103 5.191 1.00 2.69 C ATOM 743 CD2 TRP A 48 5.989 4.081 6.636 1.00 2.79 C ATOM 744 NE1 TRP A 48 7.654 5.567 6.448 1.00 3.60 N ATOM 745 CE2 TRP A 48 6.825 4.956 7.353 1.00 3.59 C ATOM 746 CE3 TRP A 48 5.042 3.330 7.338 1.00 3.19 C ATOM 747 CZ2 TRP A 48 6.743 5.099 8.735 1.00 4.46 C ATOM 748 CZ3 TRP A 48 4.963 3.473 8.710 1.00 4.04 C ATOM 749 CH2 TRP A 48 5.809 4.353 9.394 1.00 4.57 C ATOM 0 H TRP A 48 5.013 1.729 2.472 1.00 1.47 H new ATOM 0 HA TRP A 48 7.493 3.060 2.927 1.00 1.59 H new ATOM 0 HB2 TRP A 48 5.362 4.144 3.374 1.00 1.58 H new ATOM 0 HB3 TRP A 48 4.883 2.864 4.471 1.00 1.58 H new ATOM 0 HD1 TRP A 48 7.853 5.417 4.284 1.00 2.69 H new ATOM 0 HE1 TRP A 48 8.373 6.254 6.672 1.00 3.60 H new ATOM 0 HE3 TRP A 48 4.384 2.650 6.817 1.00 3.19 H new ATOM 0 HZ2 TRP A 48 7.395 5.776 9.267 1.00 4.46 H new ATOM 0 HZ3 TRP A 48 4.237 2.896 9.263 1.00 4.04 H new ATOM 0 HH2 TRP A 48 5.721 4.444 10.467 1.00 4.57 H new ATOM 760 N GLU A 49 6.614 0.566 4.867 1.00 2.28 N ATOM 761 CA GLU A 49 6.980 -0.284 5.974 1.00 2.88 C ATOM 762 C GLU A 49 7.447 -1.648 5.491 1.00 3.01 C ATOM 763 O GLU A 49 7.102 -2.080 4.389 1.00 2.83 O ATOM 764 CB GLU A 49 5.756 -0.451 6.859 1.00 3.28 C ATOM 765 CG GLU A 49 6.013 -0.087 8.290 1.00 3.50 C ATOM 766 CD GLU A 49 6.854 -1.117 9.006 1.00 3.96 C ATOM 767 OE1 GLU A 49 8.098 -1.042 8.915 1.00 4.31 O ATOM 768 OE2 GLU A 49 6.269 -2.012 9.653 1.00 4.34 O ATOM 0 H GLU A 49 5.735 0.307 4.418 1.00 2.28 H new ATOM 0 HA GLU A 49 7.803 0.173 6.524 1.00 2.88 H new ATOM 0 HB2 GLU A 49 4.947 0.169 6.472 1.00 3.28 H new ATOM 0 HB3 GLU A 49 5.417 -1.486 6.808 1.00 3.28 H new ATOM 0 HG2 GLU A 49 6.515 0.880 8.331 1.00 3.50 H new ATOM 0 HG3 GLU A 49 5.061 0.025 8.810 1.00 3.50 H new ATOM 775 N SER A 50 8.241 -2.318 6.308 1.00 3.45 N ATOM 776 CA SER A 50 8.703 -3.646 5.968 1.00 3.65 C ATOM 777 C SER A 50 7.983 -4.680 6.823 1.00 4.15 C ATOM 778 O SER A 50 7.946 -4.572 8.051 1.00 4.51 O ATOM 779 CB SER A 50 10.214 -3.729 6.187 1.00 3.88 C ATOM 780 OG SER A 50 10.872 -2.659 5.527 1.00 3.94 O ATOM 0 H SER A 50 8.576 -1.965 7.205 1.00 3.45 H new ATOM 0 HA SER A 50 8.484 -3.852 4.920 1.00 3.65 H new ATOM 0 HB2 SER A 50 10.435 -3.697 7.254 1.00 3.88 H new ATOM 0 HB3 SER A 50 10.590 -4.681 5.812 1.00 3.88 H new ATOM 0 HG SER A 50 11.838 -2.726 5.678 1.00 3.94 H new ATOM 786 N PRO A 51 7.388 -5.691 6.175 1.00 4.30 N ATOM 787 CA PRO A 51 6.725 -6.800 6.861 1.00 4.86 C ATOM 788 C PRO A 51 7.681 -7.660 7.662 1.00 5.25 C ATOM 789 O PRO A 51 8.906 -7.504 7.574 1.00 5.17 O ATOM 790 CB PRO A 51 6.096 -7.611 5.723 1.00 4.95 C ATOM 791 CG PRO A 51 6.874 -7.239 4.510 1.00 4.51 C ATOM 792 CD PRO A 51 7.287 -5.810 4.712 1.00 4.07 C ATOM 0 HA PRO A 51 6.003 -6.437 7.593 1.00 4.86 H new ATOM 0 HB2 PRO A 51 6.159 -8.681 5.919 1.00 4.95 H new ATOM 0 HB3 PRO A 51 5.040 -7.370 5.604 1.00 4.95 H new ATOM 0 HG2 PRO A 51 7.744 -7.884 4.390 1.00 4.51 H new ATOM 0 HG3 PRO A 51 6.270 -7.348 3.609 1.00 4.51 H new ATOM 0 HD2 PRO A 51 8.237 -5.593 4.224 1.00 4.07 H new ATOM 0 HD3 PRO A 51 6.552 -5.117 4.302 1.00 4.07 H new ATOM 800 N GLY A 52 7.121 -8.593 8.415 1.00 5.81 N ATOM 801 CA GLY A 52 7.936 -9.585 9.073 1.00 6.31 C ATOM 802 C GLY A 52 8.622 -10.472 8.051 1.00 6.37 C ATOM 803 O GLY A 52 9.681 -11.043 8.307 1.00 6.69 O ATOM 0 H GLY A 52 6.118 -8.679 8.581 1.00 5.81 H new ATOM 0 HA2 GLY A 52 8.683 -9.095 9.697 1.00 6.31 H new ATOM 0 HA3 GLY A 52 7.317 -10.192 9.734 1.00 6.31 H new ATOM 807 N ASP A 53 8.002 -10.554 6.880 1.00 6.19 N ATOM 808 CA ASP A 53 8.547 -11.279 5.739 1.00 6.33 C ATOM 809 C ASP A 53 9.916 -10.730 5.333 1.00 6.05 C ATOM 810 O ASP A 53 10.809 -11.482 4.938 1.00 6.38 O ATOM 811 CB ASP A 53 7.568 -11.157 4.567 1.00 6.31 C ATOM 812 CG ASP A 53 8.166 -11.563 3.235 1.00 6.39 C ATOM 813 OD1 ASP A 53 8.129 -12.771 2.906 1.00 6.68 O ATOM 814 OD2 ASP A 53 8.703 -10.687 2.529 1.00 6.43 O ATOM 0 H ASP A 53 7.100 -10.116 6.694 1.00 6.19 H new ATOM 0 HA ASP A 53 8.679 -12.325 6.016 1.00 6.33 H new ATOM 0 HB2 ASP A 53 6.694 -11.777 4.768 1.00 6.31 H new ATOM 0 HB3 ASP A 53 7.220 -10.126 4.501 1.00 6.31 H new ATOM 819 N ASP A 54 10.084 -9.420 5.446 1.00 5.55 N ATOM 820 CA ASP A 54 11.318 -8.779 5.006 1.00 5.42 C ATOM 821 C ASP A 54 12.365 -8.765 6.113 1.00 5.70 C ATOM 822 O ASP A 54 13.532 -9.083 5.877 1.00 6.03 O ATOM 823 CB ASP A 54 11.043 -7.345 4.543 1.00 4.89 C ATOM 824 CG ASP A 54 12.292 -6.648 4.023 1.00 5.29 C ATOM 825 OD1 ASP A 54 13.111 -6.185 4.842 1.00 5.73 O ATOM 826 OD2 ASP A 54 12.459 -6.562 2.789 1.00 5.43 O ATOM 0 H ASP A 54 9.388 -8.783 5.835 1.00 5.55 H new ATOM 0 HA ASP A 54 11.707 -9.361 4.171 1.00 5.42 H new ATOM 0 HB2 ASP A 54 10.286 -7.359 3.759 1.00 4.89 H new ATOM 0 HB3 ASP A 54 10.631 -6.772 5.373 1.00 4.89 H new ATOM 831 N ALA A 55 11.945 -8.423 7.323 1.00 5.71 N ATOM 832 CA ALA A 55 12.880 -8.267 8.428 1.00 6.11 C ATOM 833 C ALA A 55 12.731 -9.385 9.454 1.00 6.49 C ATOM 834 O ALA A 55 13.430 -10.398 9.386 1.00 6.87 O ATOM 835 CB ALA A 55 12.697 -6.907 9.090 1.00 6.51 C ATOM 0 H ALA A 55 10.969 -8.249 7.564 1.00 5.71 H new ATOM 0 HA ALA A 55 13.889 -8.328 8.019 1.00 6.11 H new ATOM 0 HB1 ALA A 55 13.403 -6.806 9.914 1.00 6.51 H new ATOM 0 HB2 ALA A 55 12.877 -6.119 8.359 1.00 6.51 H new ATOM 0 HB3 ALA A 55 11.679 -6.822 9.471 1.00 6.51 H new ATOM 841 N SER A 56 11.812 -9.206 10.389 1.00 6.72 N ATOM 842 CA SER A 56 11.599 -10.171 11.452 1.00 7.37 C ATOM 843 C SER A 56 10.138 -10.132 11.881 1.00 7.87 C ATOM 844 O SER A 56 9.452 -11.170 11.753 1.00 8.29 O ATOM 845 CB SER A 56 12.523 -9.869 12.638 1.00 7.63 C ATOM 846 OG SER A 56 12.483 -10.904 13.606 1.00 8.00 O ATOM 847 OXT SER A 56 9.671 -9.050 12.297 1.00 8.04 O ATOM 0 H SER A 56 11.197 -8.393 10.432 1.00 6.72 H new ATOM 0 HA SER A 56 11.835 -11.171 11.088 1.00 7.37 H new ATOM 0 HB2 SER A 56 13.545 -9.743 12.281 1.00 7.63 H new ATOM 0 HB3 SER A 56 12.228 -8.927 13.099 1.00 7.63 H new ATOM 0 HG SER A 56 13.084 -10.682 14.348 1.00 8.00 H new TER 853 SER A 56