USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 324 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 35 HIS : no HD1:sc= 0.219 K(o=0.37,f=-8.5!) USER MOD Set 1.2: A 38 THR OG1 : rot -177:sc= -0.0182 USER MOD Set 1.3: A 40 GLN : amide:sc= -0.227 K(o=0.37,f=-0.62) USER MOD Set 1.4: A 42 GLN : amide:sc= 0.397 K(o=0.37,f=-2.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.2! C(o=-2.2!,f=-3.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 37:sc= 0.0469 USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0722) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 48:sc= 0.592 USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.978 6.102 3.654 1.00 0.96 N ATOM 34 CA LEU A 4 -10.992 6.060 2.217 1.00 0.86 C ATOM 35 C LEU A 4 -11.163 4.620 1.721 1.00 0.82 C ATOM 36 O LEU A 4 -10.465 3.710 2.170 1.00 0.85 O ATOM 37 CB LEU A 4 -9.683 6.652 1.699 1.00 0.92 C ATOM 38 CG LEU A 4 -9.332 6.216 0.295 1.00 1.26 C ATOM 39 CD1 LEU A 4 -10.142 6.985 -0.740 1.00 1.58 C ATOM 40 CD2 LEU A 4 -7.844 6.355 0.029 1.00 1.70 C ATOM 0 HA LEU A 4 -11.834 6.642 1.842 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.751 7.740 1.726 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -8.874 6.366 2.371 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.590 5.161 0.207 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.867 6.649 -1.740 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -11.205 6.806 -0.576 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -9.935 8.051 -0.646 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -7.625 6.033 -0.989 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -7.548 7.397 0.152 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -7.289 5.735 0.733 1.00 1.70 H new ATOM 52 N PRO A 5 -12.135 4.403 0.811 1.00 0.84 N ATOM 53 CA PRO A 5 -12.364 3.101 0.166 1.00 0.88 C ATOM 54 C PRO A 5 -11.179 2.683 -0.705 1.00 0.82 C ATOM 55 O PRO A 5 -10.456 3.535 -1.224 1.00 0.76 O ATOM 56 CB PRO A 5 -13.605 3.339 -0.703 1.00 0.96 C ATOM 57 CG PRO A 5 -13.655 4.812 -0.906 1.00 1.16 C ATOM 58 CD PRO A 5 -13.099 5.417 0.348 1.00 0.91 C ATOM 0 HA PRO A 5 -12.491 2.300 0.895 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.528 2.812 -1.654 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.507 2.977 -0.210 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -13.068 5.107 -1.776 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.677 5.148 -1.082 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.615 6.374 0.153 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.879 5.599 1.088 1.00 0.91 H new ATOM 66 N PRO A 6 -10.972 1.366 -0.888 1.00 0.86 N ATOM 67 CA PRO A 6 -9.793 0.856 -1.590 1.00 0.80 C ATOM 68 C PRO A 6 -9.763 1.231 -3.071 1.00 0.73 C ATOM 69 O PRO A 6 -10.783 1.198 -3.771 1.00 0.80 O ATOM 70 CB PRO A 6 -9.906 -0.664 -1.428 1.00 0.91 C ATOM 71 CG PRO A 6 -11.352 -0.918 -1.177 1.00 1.16 C ATOM 72 CD PRO A 6 -11.860 0.284 -0.434 1.00 0.99 C ATOM 0 HA PRO A 6 -8.876 1.280 -1.180 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.564 -1.183 -2.323 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.293 -1.019 -0.600 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.892 -1.055 -2.114 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.493 -1.827 -0.592 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.903 0.493 -0.673 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -11.802 0.143 0.645 1.00 0.99 H new ATOM 80 N PRO A 7 -8.568 1.589 -3.548 1.00 0.63 N ATOM 81 CA PRO A 7 -8.295 1.913 -4.945 1.00 0.58 C ATOM 82 C PRO A 7 -7.971 0.681 -5.780 1.00 0.60 C ATOM 83 O PRO A 7 -7.604 -0.368 -5.248 1.00 0.64 O ATOM 84 CB PRO A 7 -7.052 2.817 -4.868 1.00 0.51 C ATOM 85 CG PRO A 7 -6.704 2.928 -3.417 1.00 0.54 C ATOM 86 CD PRO A 7 -7.365 1.765 -2.739 1.00 0.60 C ATOM 0 HA PRO A 7 -9.161 2.373 -5.421 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.225 2.390 -5.435 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.258 3.799 -5.295 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.624 2.901 -3.272 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.057 3.872 -3.003 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.734 0.876 -2.746 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.601 1.980 -1.697 1.00 0.60 H new ATOM 94 N SER A 8 -8.138 0.802 -7.086 1.00 0.63 N ATOM 95 CA SER A 8 -7.549 -0.142 -8.003 1.00 0.67 C ATOM 96 C SER A 8 -6.142 0.368 -8.312 1.00 0.57 C ATOM 97 O SER A 8 -5.944 1.579 -8.434 1.00 0.50 O ATOM 98 CB SER A 8 -8.401 -0.225 -9.264 1.00 0.80 C ATOM 99 OG SER A 8 -9.745 -0.554 -8.944 1.00 1.57 O ATOM 0 H SER A 8 -8.677 1.546 -7.529 1.00 0.63 H new ATOM 0 HA SER A 8 -7.499 -1.145 -7.580 1.00 0.67 H new ATOM 0 HB2 SER A 8 -8.371 0.728 -9.792 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.989 -0.976 -9.938 1.00 0.80 H new ATOM 0 HG SER A 8 -10.275 -0.601 -9.767 1.00 1.57 H new ATOM 105 N PRO A 9 -5.145 -0.519 -8.445 1.00 0.62 N ATOM 106 CA PRO A 9 -3.749 -0.096 -8.332 1.00 0.57 C ATOM 107 C PRO A 9 -3.216 0.673 -9.537 1.00 0.49 C ATOM 108 O PRO A 9 -3.437 0.301 -10.690 1.00 0.61 O ATOM 109 CB PRO A 9 -3.006 -1.425 -8.189 1.00 0.79 C ATOM 110 CG PRO A 9 -3.862 -2.420 -8.895 1.00 0.96 C ATOM 111 CD PRO A 9 -5.285 -1.960 -8.711 1.00 0.81 C ATOM 0 HA PRO A 9 -3.622 0.603 -7.505 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.012 -1.372 -8.634 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.872 -1.692 -7.141 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.604 -2.473 -9.953 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.720 -3.418 -8.481 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.886 -2.148 -9.600 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.771 -2.476 -7.883 1.00 0.81 H new ATOM 119 N PRO A 10 -2.499 1.770 -9.249 1.00 0.44 N ATOM 120 CA PRO A 10 -1.659 2.492 -10.194 1.00 0.52 C ATOM 121 C PRO A 10 -0.224 1.966 -10.185 1.00 0.51 C ATOM 122 O PRO A 10 0.216 1.370 -9.201 1.00 0.50 O ATOM 123 CB PRO A 10 -1.701 3.939 -9.677 1.00 0.67 C ATOM 124 CG PRO A 10 -2.346 3.888 -8.322 1.00 0.72 C ATOM 125 CD PRO A 10 -2.481 2.436 -7.948 1.00 0.56 C ATOM 0 HA PRO A 10 -2.006 2.387 -11.222 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.697 4.358 -9.613 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.270 4.577 -10.354 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.741 4.420 -7.588 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -3.322 4.373 -8.342 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.648 2.098 -7.331 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.394 2.246 -7.383 1.00 0.56 H new ATOM 133 N ALA A 11 0.506 2.186 -11.269 1.00 0.69 N ATOM 134 CA ALA A 11 1.931 1.866 -11.302 1.00 0.81 C ATOM 135 C ALA A 11 2.692 2.729 -10.292 1.00 0.71 C ATOM 136 O ALA A 11 3.688 2.301 -9.709 1.00 0.74 O ATOM 137 CB ALA A 11 2.485 2.061 -12.705 1.00 1.07 C ATOM 0 H ALA A 11 0.140 2.583 -12.135 1.00 0.69 H new ATOM 0 HA ALA A 11 2.062 0.820 -11.026 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.548 1.819 -12.713 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.958 1.406 -13.399 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.347 3.098 -13.010 1.00 1.07 H new ATOM 143 N ALA A 12 2.198 3.947 -10.097 1.00 0.69 N ATOM 144 CA ALA A 12 2.779 4.917 -9.165 1.00 0.69 C ATOM 145 C ALA A 12 2.735 4.450 -7.712 1.00 0.49 C ATOM 146 O ALA A 12 3.472 4.956 -6.874 1.00 0.53 O ATOM 147 CB ALA A 12 2.087 6.264 -9.302 1.00 0.87 C ATOM 0 H ALA A 12 1.373 4.296 -10.586 1.00 0.69 H new ATOM 0 HA ALA A 12 3.831 5.015 -9.434 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.530 6.973 -8.603 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.209 6.634 -10.320 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.026 6.152 -9.081 1.00 0.87 H new ATOM 153 N ALA A 13 1.887 3.475 -7.437 1.00 0.39 N ATOM 154 CA ALA A 13 1.528 3.076 -6.070 1.00 0.49 C ATOM 155 C ALA A 13 2.732 2.725 -5.195 1.00 0.62 C ATOM 156 O ALA A 13 2.678 2.873 -3.977 1.00 0.82 O ATOM 157 CB ALA A 13 0.574 1.902 -6.114 1.00 0.58 C ATOM 0 H ALA A 13 1.418 2.926 -8.158 1.00 0.39 H new ATOM 0 HA ALA A 13 1.053 3.944 -5.612 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.310 1.609 -5.098 1.00 0.58 H new ATOM 0 HB2 ALA A 13 -0.328 2.186 -6.655 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.052 1.064 -6.621 1.00 0.58 H new ATOM 163 N THR A 14 3.796 2.247 -5.816 1.00 0.64 N ATOM 164 CA THR A 14 4.971 1.779 -5.091 1.00 0.88 C ATOM 165 C THR A 14 5.768 2.942 -4.481 1.00 0.81 C ATOM 166 O THR A 14 6.548 2.733 -3.551 1.00 1.02 O ATOM 167 CB THR A 14 5.894 0.940 -6.005 1.00 1.09 C ATOM 168 OG1 THR A 14 7.020 0.446 -5.263 1.00 1.44 O ATOM 169 CG2 THR A 14 6.382 1.762 -7.190 1.00 1.05 C ATOM 0 H THR A 14 3.873 2.171 -6.830 1.00 0.64 H new ATOM 0 HA THR A 14 4.607 1.150 -4.279 1.00 0.88 H new ATOM 0 HB THR A 14 5.314 0.097 -6.381 1.00 1.09 H new ATOM 0 HG1 THR A 14 7.594 -0.084 -5.854 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.029 1.148 -7.817 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.527 2.101 -7.774 1.00 1.05 H new ATOM 0 HG23 THR A 14 6.940 2.626 -6.829 1.00 1.05 H new ATOM 177 N ILE A 15 5.610 4.142 -5.042 1.00 0.60 N ATOM 178 CA ILE A 15 6.374 5.313 -4.629 1.00 0.63 C ATOM 179 C ILE A 15 6.073 5.731 -3.168 1.00 0.74 C ATOM 180 O ILE A 15 5.501 4.961 -2.394 1.00 1.22 O ATOM 181 CB ILE A 15 6.099 6.487 -5.610 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.267 7.475 -5.628 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.795 7.204 -5.277 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.572 6.843 -6.050 1.00 0.79 C ATOM 0 H ILE A 15 4.948 4.326 -5.796 1.00 0.60 H new ATOM 0 HA ILE A 15 7.431 5.051 -4.663 1.00 0.63 H new ATOM 0 HB ILE A 15 5.998 6.058 -6.607 1.00 0.61 H new ATOM 0 HG12 ILE A 15 7.031 8.295 -6.307 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.384 7.908 -4.634 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.637 8.018 -5.984 1.00 0.65 H new ATOM 0 HG22 ILE A 15 3.966 6.500 -5.343 1.00 0.65 H new ATOM 0 HG23 ILE A 15 4.849 7.607 -4.266 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.360 7.596 -6.042 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.829 6.042 -5.357 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.470 6.435 -7.056 1.00 0.79 H new ATOM 196 N VAL A 16 6.468 6.958 -2.821 1.00 0.91 N ATOM 197 CA VAL A 16 6.412 7.485 -1.454 1.00 1.01 C ATOM 198 C VAL A 16 5.140 7.105 -0.703 1.00 0.88 C ATOM 199 O VAL A 16 4.024 7.161 -1.231 1.00 0.96 O ATOM 200 CB VAL A 16 6.555 9.019 -1.450 1.00 1.34 C ATOM 201 CG1 VAL A 16 6.671 9.555 -0.033 1.00 1.47 C ATOM 202 CG2 VAL A 16 7.743 9.441 -2.284 1.00 1.56 C ATOM 0 H VAL A 16 6.843 7.626 -3.494 1.00 0.91 H new ATOM 0 HA VAL A 16 7.250 7.023 -0.932 1.00 1.01 H new ATOM 0 HB VAL A 16 5.655 9.445 -1.893 1.00 1.34 H new ATOM 0 HG11 VAL A 16 6.771 10.640 -0.061 1.00 1.47 H new ATOM 0 HG12 VAL A 16 5.778 9.287 0.532 1.00 1.47 H new ATOM 0 HG13 VAL A 16 7.548 9.123 0.449 1.00 1.47 H new ATOM 0 HG21 VAL A 16 7.830 10.527 -2.270 1.00 1.56 H new ATOM 0 HG22 VAL A 16 8.651 9.000 -1.873 1.00 1.56 H new ATOM 0 HG23 VAL A 16 7.606 9.101 -3.310 1.00 1.56 H new ATOM 212 N LEU A 17 5.330 6.748 0.555 1.00 0.81 N ATOM 213 CA LEU A 17 4.258 6.259 1.384 1.00 0.72 C ATOM 214 C LEU A 17 4.139 7.105 2.647 1.00 0.69 C ATOM 215 O LEU A 17 5.131 7.359 3.331 1.00 0.77 O ATOM 216 CB LEU A 17 4.552 4.797 1.718 1.00 0.81 C ATOM 217 CG LEU A 17 3.425 4.021 2.389 1.00 1.50 C ATOM 218 CD1 LEU A 17 3.506 2.544 2.032 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.523 4.212 3.880 1.00 2.36 C ATOM 0 H LEU A 17 6.234 6.791 1.025 1.00 0.81 H new ATOM 0 HA LEU A 17 3.305 6.328 0.860 1.00 0.72 H new ATOM 0 HB2 LEU A 17 4.821 4.282 0.796 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.426 4.763 2.368 1.00 0.81 H new ATOM 0 HG LEU A 17 2.464 4.396 2.036 1.00 1.50 H new ATOM 0 HD11 LEU A 17 2.693 2.007 2.520 1.00 1.79 H new ATOM 0 HD12 LEU A 17 3.422 2.426 0.952 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.461 2.140 2.368 1.00 1.79 H new ATOM 0 HD21 LEU A 17 2.721 3.661 4.371 1.00 2.36 H new ATOM 0 HD22 LEU A 17 4.486 3.842 4.232 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.433 5.272 4.118 1.00 2.36 H new ATOM 231 N PRO A 18 2.922 7.573 2.952 1.00 0.71 N ATOM 232 CA PRO A 18 2.637 8.337 4.156 1.00 0.72 C ATOM 233 C PRO A 18 2.090 7.462 5.287 1.00 0.58 C ATOM 234 O PRO A 18 1.383 6.487 5.043 1.00 0.60 O ATOM 235 CB PRO A 18 1.566 9.307 3.662 1.00 0.92 C ATOM 236 CG PRO A 18 0.843 8.583 2.564 1.00 1.14 C ATOM 237 CD PRO A 18 1.720 7.431 2.122 1.00 0.91 C ATOM 0 HA PRO A 18 3.522 8.811 4.580 1.00 0.72 H new ATOM 0 HB2 PRO A 18 0.884 9.581 4.467 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.013 10.231 3.295 1.00 0.92 H new ATOM 0 HG2 PRO A 18 -0.121 8.217 2.917 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.643 9.255 1.729 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.232 6.470 2.285 1.00 0.91 H new ATOM 0 HD3 PRO A 18 1.957 7.492 1.060 1.00 0.91 H new ATOM 245 N PRO A 19 2.411 7.820 6.546 1.00 0.57 N ATOM 246 CA PRO A 19 1.957 7.099 7.751 1.00 0.60 C ATOM 247 C PRO A 19 0.440 6.991 7.847 1.00 0.57 C ATOM 248 O PRO A 19 -0.100 6.156 8.569 1.00 0.62 O ATOM 249 CB PRO A 19 2.478 7.985 8.868 1.00 0.75 C ATOM 250 CG PRO A 19 3.683 8.609 8.307 1.00 0.80 C ATOM 251 CD PRO A 19 3.288 8.948 6.909 1.00 0.67 C ATOM 0 HA PRO A 19 2.312 6.068 7.769 1.00 0.60 H new ATOM 0 HB2 PRO A 19 1.741 8.734 9.158 1.00 0.75 H new ATOM 0 HB3 PRO A 19 2.710 7.404 9.761 1.00 0.75 H new ATOM 0 HG2 PRO A 19 3.972 9.498 8.868 1.00 0.80 H new ATOM 0 HG3 PRO A 19 4.534 7.928 8.329 1.00 0.80 H new ATOM 0 HD2 PRO A 19 2.765 9.903 6.855 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.152 9.020 6.249 1.00 0.67 H new ATOM 259 N ASN A 20 -0.223 7.877 7.131 1.00 0.58 N ATOM 260 CA ASN A 20 -1.683 7.895 7.025 1.00 0.67 C ATOM 261 C ASN A 20 -2.227 6.640 6.346 1.00 0.59 C ATOM 262 O ASN A 20 -3.434 6.387 6.379 1.00 0.71 O ATOM 263 CB ASN A 20 -2.145 9.102 6.212 1.00 0.82 C ATOM 264 CG ASN A 20 -1.866 10.435 6.867 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.957 10.568 7.688 1.00 1.23 O ATOM 266 ND2 ASN A 20 -2.641 11.436 6.483 1.00 1.35 N ATOM 0 H ASN A 20 0.234 8.616 6.597 1.00 0.58 H new ATOM 0 HA ASN A 20 -2.065 7.944 8.045 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.655 9.079 5.238 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -3.217 9.016 6.032 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -2.499 12.369 6.870 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -3.381 11.275 5.800 1.00 1.35 H new ATOM 273 N TRP A 21 -1.350 5.868 5.713 1.00 0.46 N ATOM 274 CA TRP A 21 -1.778 4.773 4.871 1.00 0.45 C ATOM 275 C TRP A 21 -2.229 3.608 5.728 1.00 0.41 C ATOM 276 O TRP A 21 -1.911 3.524 6.916 1.00 0.49 O ATOM 277 CB TRP A 21 -0.631 4.339 3.936 1.00 0.58 C ATOM 278 CG TRP A 21 0.046 3.051 4.331 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.027 1.859 3.667 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.880 2.817 5.476 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.708 0.903 4.324 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.274 1.466 5.437 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.333 3.618 6.528 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.095 0.900 6.407 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.146 3.056 7.490 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.522 1.709 7.426 1.00 2.92 C ATOM 0 H TRP A 21 -0.339 5.986 5.772 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.617 5.104 4.259 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.024 4.233 2.925 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.116 5.132 3.906 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -0.583 1.693 2.756 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.815 -0.068 4.031 1.00 1.93 H new ATOM 0 HE3 TRP A 21 1.051 4.659 6.587 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 2.385 -0.139 6.358 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 2.499 3.666 8.308 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.161 1.300 8.195 1.00 2.92 H new ATOM 297 N LYS A 22 -2.972 2.720 5.119 1.00 0.41 N ATOM 298 CA LYS A 22 -3.495 1.573 5.829 1.00 0.43 C ATOM 299 C LYS A 22 -3.222 0.284 5.091 1.00 0.46 C ATOM 300 O LYS A 22 -2.810 0.274 3.925 1.00 0.50 O ATOM 301 CB LYS A 22 -4.992 1.706 6.052 1.00 0.50 C ATOM 302 CG LYS A 22 -5.357 2.826 6.998 1.00 0.82 C ATOM 303 CD LYS A 22 -4.891 2.497 8.403 1.00 0.86 C ATOM 304 CE LYS A 22 -5.798 1.487 9.066 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.347 1.155 10.442 1.00 2.06 N ATOM 0 H LYS A 22 -3.230 2.766 4.133 1.00 0.41 H new ATOM 0 HA LYS A 22 -2.983 1.542 6.791 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.482 1.875 5.093 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.379 0.766 6.446 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.900 3.757 6.664 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.436 2.980 6.992 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -3.874 2.106 8.368 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.862 3.408 9.000 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.814 1.880 9.102 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -5.829 0.578 8.465 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -5.996 0.459 10.862 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -4.387 0.756 10.406 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.341 2.018 11.023 1.00 2.06 H new ATOM 319 N THR A 23 -3.490 -0.796 5.788 1.00 0.52 N ATOM 320 CA THR A 23 -3.299 -2.133 5.268 1.00 0.59 C ATOM 321 C THR A 23 -4.558 -2.945 5.456 1.00 0.61 C ATOM 322 O THR A 23 -5.114 -3.001 6.556 1.00 0.75 O ATOM 323 CB THR A 23 -2.116 -2.831 5.957 1.00 0.73 C ATOM 324 OG1 THR A 23 -2.197 -2.676 7.382 1.00 0.84 O ATOM 325 CG2 THR A 23 -0.824 -2.241 5.458 1.00 0.79 C ATOM 0 H THR A 23 -3.851 -0.772 6.742 1.00 0.52 H new ATOM 0 HA THR A 23 -3.075 -2.055 4.204 1.00 0.59 H new ATOM 0 HB THR A 23 -2.152 -3.894 5.720 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.135 -2.717 7.663 1.00 0.84 H new ATOM 0 HG21 THR A 23 0.015 -2.736 5.947 1.00 0.79 H new ATOM 0 HG22 THR A 23 -0.751 -2.384 4.380 1.00 0.79 H new ATOM 0 HG23 THR A 23 -0.799 -1.175 5.686 1.00 0.79 H new ATOM 333 N ALA A 24 -5.022 -3.552 4.384 1.00 0.56 N ATOM 334 CA ALA A 24 -6.244 -4.324 4.434 1.00 0.58 C ATOM 335 C ALA A 24 -6.255 -5.419 3.394 1.00 0.50 C ATOM 336 O ALA A 24 -5.430 -5.446 2.482 1.00 0.49 O ATOM 337 CB ALA A 24 -7.449 -3.432 4.236 1.00 0.67 C ATOM 0 H ALA A 24 -4.572 -3.526 3.469 1.00 0.56 H new ATOM 0 HA ALA A 24 -6.291 -4.784 5.421 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.357 -4.033 4.277 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -7.477 -2.678 5.023 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.383 -2.941 3.265 1.00 0.67 H new ATOM 343 N ARG A 25 -7.209 -6.309 3.542 1.00 0.51 N ATOM 344 CA ARG A 25 -7.372 -7.433 2.648 1.00 0.49 C ATOM 345 C ARG A 25 -8.823 -7.531 2.204 1.00 0.62 C ATOM 346 O ARG A 25 -9.739 -7.138 2.932 1.00 0.79 O ATOM 347 CB ARG A 25 -6.891 -8.706 3.341 1.00 0.56 C ATOM 348 CG ARG A 25 -7.639 -9.973 2.975 1.00 1.21 C ATOM 349 CD ARG A 25 -7.106 -11.162 3.757 1.00 1.29 C ATOM 350 NE ARG A 25 -7.083 -10.906 5.198 1.00 1.90 N ATOM 351 CZ ARG A 25 -7.485 -11.774 6.119 1.00 2.36 C ATOM 352 NH1 ARG A 25 -7.992 -12.942 5.753 1.00 2.40 N ATOM 353 NH2 ARG A 25 -7.381 -11.470 7.406 1.00 3.31 N ATOM 0 H ARG A 25 -7.899 -6.273 4.292 1.00 0.51 H new ATOM 0 HA ARG A 25 -6.767 -7.295 1.752 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -5.836 -8.848 3.109 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -6.963 -8.561 4.419 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -8.702 -9.845 3.180 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -7.541 -10.162 1.906 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -7.725 -12.036 3.554 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -6.098 -11.399 3.415 1.00 1.29 H new ATOM 0 HE ARG A 25 -6.735 -10.001 5.516 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -8.074 -13.175 4.763 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -8.301 -13.608 6.461 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -6.992 -10.570 7.688 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -7.690 -12.136 8.114 1.00 3.31 H new ATOM 367 N ASP A 26 -9.015 -8.043 1.006 1.00 0.64 N ATOM 368 CA ASP A 26 -10.328 -8.071 0.377 1.00 0.81 C ATOM 369 C ASP A 26 -11.066 -9.361 0.713 1.00 0.82 C ATOM 370 O ASP A 26 -10.514 -10.230 1.393 1.00 0.76 O ATOM 371 CB ASP A 26 -10.200 -7.884 -1.142 1.00 0.94 C ATOM 372 CG ASP A 26 -9.798 -9.150 -1.876 1.00 1.37 C ATOM 373 OD1 ASP A 26 -8.865 -9.834 -1.402 1.00 1.65 O ATOM 374 OD2 ASP A 26 -10.388 -9.455 -2.923 1.00 1.94 O ATOM 0 H ASP A 26 -8.272 -8.451 0.439 1.00 0.64 H new ATOM 0 HA ASP A 26 -10.916 -7.243 0.772 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -11.152 -7.531 -1.538 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -9.463 -7.107 -1.344 1.00 0.94 H new ATOM 379 N PRO A 27 -12.316 -9.520 0.249 1.00 0.99 N ATOM 380 CA PRO A 27 -13.108 -10.672 0.606 1.00 1.11 C ATOM 381 C PRO A 27 -12.516 -11.969 0.062 1.00 1.08 C ATOM 382 O PRO A 27 -12.718 -13.045 0.633 1.00 1.23 O ATOM 383 CB PRO A 27 -14.485 -10.401 -0.001 1.00 1.27 C ATOM 384 CG PRO A 27 -14.287 -9.337 -1.014 1.00 1.30 C ATOM 385 CD PRO A 27 -13.027 -8.614 -0.656 1.00 1.17 C ATOM 0 HA PRO A 27 -13.147 -10.808 1.687 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.894 -11.302 -0.458 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.192 -10.083 0.765 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -14.214 -9.766 -2.013 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.135 -8.652 -1.023 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.432 -8.394 -1.543 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.242 -7.661 -0.172 1.00 1.17 H new ATOM 393 N GLU A 28 -11.765 -11.866 -1.032 1.00 1.03 N ATOM 394 CA GLU A 28 -11.168 -13.044 -1.639 1.00 1.17 C ATOM 395 C GLU A 28 -9.725 -13.260 -1.168 1.00 1.11 C ATOM 396 O GLU A 28 -8.841 -13.594 -1.958 1.00 1.20 O ATOM 397 CB GLU A 28 -11.218 -12.920 -3.153 1.00 1.33 C ATOM 398 CG GLU A 28 -12.634 -12.816 -3.673 1.00 1.49 C ATOM 399 CD GLU A 28 -13.421 -14.097 -3.515 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.984 -15.143 -4.039 1.00 2.22 O ATOM 401 OE2 GLU A 28 -14.494 -14.066 -2.874 1.00 2.81 O ATOM 0 H GLU A 28 -11.559 -10.988 -1.509 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.744 -13.914 -1.325 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.654 -12.040 -3.462 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.731 -13.785 -3.603 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -13.150 -12.013 -3.146 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.608 -12.541 -4.727 1.00 1.49 H new ATOM 408 N GLY A 29 -9.519 -13.091 0.136 1.00 1.05 N ATOM 409 CA GLY A 29 -8.276 -13.472 0.796 1.00 1.11 C ATOM 410 C GLY A 29 -7.001 -12.814 0.269 1.00 0.98 C ATOM 411 O GLY A 29 -5.902 -13.300 0.553 1.00 1.12 O ATOM 0 H GLY A 29 -10.212 -12.685 0.765 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.367 -13.241 1.857 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.162 -14.553 0.714 1.00 1.11 H new ATOM 415 N LYS A 30 -7.116 -11.726 -0.482 1.00 0.81 N ATOM 416 CA LYS A 30 -5.930 -11.044 -0.998 1.00 0.80 C ATOM 417 C LYS A 30 -5.574 -9.848 -0.118 1.00 0.59 C ATOM 418 O LYS A 30 -6.442 -9.071 0.273 1.00 0.51 O ATOM 419 CB LYS A 30 -6.150 -10.605 -2.449 1.00 0.98 C ATOM 420 CG LYS A 30 -6.517 -11.751 -3.378 1.00 1.63 C ATOM 421 CD LYS A 30 -5.378 -12.749 -3.524 1.00 2.29 C ATOM 422 CE LYS A 30 -5.825 -14.016 -4.236 1.00 3.20 C ATOM 423 NZ LYS A 30 -6.442 -13.735 -5.559 1.00 3.71 N ATOM 0 H LYS A 30 -8.004 -11.299 -0.746 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.094 -11.743 -0.977 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -6.941 -9.856 -2.478 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.243 -10.125 -2.817 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -7.400 -12.261 -2.994 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -6.780 -11.354 -4.358 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -4.561 -12.289 -4.079 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -4.990 -13.004 -2.538 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -4.968 -14.676 -4.371 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -6.541 -14.548 -3.610 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -6.637 -14.632 -6.048 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.332 -13.214 -5.423 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -5.789 -13.163 -6.132 1.00 3.71 H new ATOM 437 N ILE A 31 -4.291 -9.698 0.166 1.00 0.64 N ATOM 438 CA ILE A 31 -3.806 -8.656 1.068 1.00 0.56 C ATOM 439 C ILE A 31 -3.130 -7.537 0.273 1.00 0.56 C ATOM 440 O ILE A 31 -2.436 -7.802 -0.713 1.00 0.69 O ATOM 441 CB ILE A 31 -2.806 -9.217 2.109 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.328 -8.122 3.062 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.614 -9.839 1.426 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.429 -7.464 3.853 1.00 0.85 C ATOM 0 H ILE A 31 -3.555 -10.291 -0.218 1.00 0.64 H new ATOM 0 HA ILE A 31 -4.672 -8.262 1.600 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.330 -9.981 2.684 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -1.605 -8.551 3.756 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -1.804 -7.359 2.486 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -0.925 -10.226 2.177 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -1.947 -10.655 0.784 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.107 -9.086 0.822 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.003 -6.700 4.503 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.142 -7.003 3.170 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.939 -8.213 4.459 1.00 0.85 H new ATOM 456 N TYR A 32 -3.356 -6.292 0.679 1.00 0.47 N ATOM 457 CA TYR A 32 -2.788 -5.148 -0.032 1.00 0.49 C ATOM 458 C TYR A 32 -2.548 -3.960 0.903 1.00 0.42 C ATOM 459 O TYR A 32 -2.865 -4.008 2.096 1.00 0.42 O ATOM 460 CB TYR A 32 -3.719 -4.723 -1.178 1.00 0.59 C ATOM 461 CG TYR A 32 -5.143 -4.418 -0.744 1.00 0.99 C ATOM 462 CD1 TYR A 32 -5.515 -3.140 -0.342 1.00 2.11 C ATOM 463 CD2 TYR A 32 -6.115 -5.411 -0.744 1.00 0.90 C ATOM 464 CE1 TYR A 32 -6.812 -2.863 0.054 1.00 3.06 C ATOM 465 CE2 TYR A 32 -7.413 -5.143 -0.350 1.00 1.77 C ATOM 466 CZ TYR A 32 -7.757 -3.867 0.046 1.00 2.85 C ATOM 467 OH TYR A 32 -9.052 -3.595 0.437 1.00 3.83 O ATOM 0 H TYR A 32 -3.924 -6.048 1.490 1.00 0.47 H new ATOM 0 HA TYR A 32 -1.825 -5.459 -0.436 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.302 -3.840 -1.662 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.741 -5.516 -1.926 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -4.779 -2.350 -0.339 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -5.852 -6.410 -1.057 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -7.082 -1.866 0.368 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -8.154 -5.929 -0.352 1.00 1.77 H new ATOM 0 HH TYR A 32 -9.591 -4.411 0.372 1.00 3.83 H new ATOM 477 N TYR A 33 -1.992 -2.890 0.341 1.00 0.47 N ATOM 478 CA TYR A 33 -1.802 -1.637 1.046 1.00 0.46 C ATOM 479 C TYR A 33 -2.412 -0.515 0.215 1.00 0.41 C ATOM 480 O TYR A 33 -2.470 -0.623 -1.012 1.00 0.49 O ATOM 481 CB TYR A 33 -0.316 -1.323 1.230 1.00 0.63 C ATOM 482 CG TYR A 33 0.586 -2.511 1.511 1.00 0.60 C ATOM 483 CD1 TYR A 33 1.153 -3.239 0.471 1.00 0.77 C ATOM 484 CD2 TYR A 33 0.892 -2.887 2.809 1.00 0.80 C ATOM 485 CE1 TYR A 33 1.998 -4.302 0.719 1.00 0.89 C ATOM 486 CE2 TYR A 33 1.732 -3.953 3.068 1.00 0.94 C ATOM 487 CZ TYR A 33 2.283 -4.656 2.018 1.00 0.90 C ATOM 488 OH TYR A 33 3.131 -5.710 2.273 1.00 1.13 O ATOM 0 H TYR A 33 -1.660 -2.874 -0.623 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.274 -1.720 2.025 1.00 0.46 H new ATOM 0 HB2 TYR A 33 0.044 -0.824 0.330 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.214 -0.613 2.051 1.00 0.63 H new ATOM 0 HD1 TYR A 33 0.928 -2.968 -0.550 1.00 0.77 H new ATOM 0 HD2 TYR A 33 0.466 -2.336 3.634 1.00 0.80 H new ATOM 0 HE1 TYR A 33 2.433 -4.853 -0.102 1.00 0.89 H new ATOM 0 HE2 TYR A 33 1.956 -4.234 4.087 1.00 0.94 H new ATOM 0 HH TYR A 33 3.226 -5.826 3.241 1.00 1.13 H new ATOM 498 N TYR A 34 -2.863 0.552 0.855 1.00 0.37 N ATOM 499 CA TYR A 34 -3.371 1.703 0.114 1.00 0.38 C ATOM 500 C TYR A 34 -2.938 3.017 0.744 1.00 0.35 C ATOM 501 O TYR A 34 -2.914 3.162 1.967 1.00 0.43 O ATOM 502 CB TYR A 34 -4.896 1.637 -0.076 1.00 0.56 C ATOM 503 CG TYR A 34 -5.724 1.654 1.191 1.00 0.73 C ATOM 504 CD1 TYR A 34 -5.984 0.483 1.894 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.269 2.838 1.668 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.765 0.495 3.034 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.047 2.859 2.809 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.291 1.686 3.488 1.00 2.19 C ATOM 509 OH TYR A 34 -8.069 1.701 4.625 1.00 2.97 O ATOM 0 H TYR A 34 -2.889 0.649 1.870 1.00 0.37 H new ATOM 0 HA TYR A 34 -2.925 1.662 -0.880 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.202 2.479 -0.697 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.134 0.729 -0.630 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.569 -0.451 1.544 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.081 3.760 1.137 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.962 -0.424 3.567 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.462 3.790 3.167 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.360 2.618 4.810 1.00 2.97 H new ATOM 519 N HIS A 35 -2.572 3.967 -0.112 1.00 0.35 N ATOM 520 CA HIS A 35 -2.111 5.261 0.321 1.00 0.39 C ATOM 521 C HIS A 35 -3.259 6.246 0.203 1.00 0.39 C ATOM 522 O HIS A 35 -3.738 6.517 -0.893 1.00 0.45 O ATOM 523 CB HIS A 35 -0.952 5.753 -0.565 1.00 0.47 C ATOM 524 CG HIS A 35 0.248 4.848 -0.671 1.00 1.20 C ATOM 525 ND1 HIS A 35 1.494 5.303 -1.053 1.00 2.03 N ATOM 526 CD2 HIS A 35 0.380 3.509 -0.515 1.00 1.94 C ATOM 527 CE1 HIS A 35 2.329 4.286 -1.131 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.679 3.183 -0.810 1.00 2.50 N ATOM 0 H HIS A 35 -2.591 3.850 -1.125 1.00 0.35 H new ATOM 0 HA HIS A 35 -1.761 5.185 1.351 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.340 5.924 -1.569 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.618 6.718 -0.184 1.00 0.47 H new ATOM 0 HD2 HIS A 35 -0.397 2.822 -0.213 1.00 1.94 H new ATOM 0 HE1 HIS A 35 3.370 4.345 -1.411 1.00 2.59 H new ATOM 0 HE2 HIS A 35 2.077 2.244 -0.785 1.00 2.50 H new ATOM 537 N VAL A 36 -3.682 6.777 1.326 1.00 0.40 N ATOM 538 CA VAL A 36 -4.842 7.646 1.383 1.00 0.47 C ATOM 539 C VAL A 36 -4.597 9.045 0.799 1.00 0.54 C ATOM 540 O VAL A 36 -5.490 9.614 0.181 1.00 0.62 O ATOM 541 CB VAL A 36 -5.292 7.752 2.838 1.00 0.53 C ATOM 542 CG1 VAL A 36 -5.946 6.452 3.269 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.091 8.043 3.709 1.00 0.54 C ATOM 0 H VAL A 36 -3.234 6.621 2.229 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.618 7.201 0.760 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.017 8.560 2.940 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.265 6.532 4.308 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -6.812 6.253 2.637 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.231 5.635 3.171 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.406 8.120 4.750 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.365 7.236 3.608 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.635 8.983 3.398 1.00 0.54 H new ATOM 553 N ILE A 37 -3.399 9.596 0.990 1.00 0.57 N ATOM 554 CA ILE A 37 -3.060 10.902 0.424 1.00 0.67 C ATOM 555 C ILE A 37 -3.037 10.851 -1.096 1.00 0.61 C ATOM 556 O ILE A 37 -3.731 11.600 -1.780 1.00 0.68 O ATOM 557 CB ILE A 37 -1.673 11.392 0.911 1.00 0.80 C ATOM 558 CG1 ILE A 37 -1.774 11.972 2.306 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.068 12.425 -0.033 1.00 0.87 C ATOM 560 CD1 ILE A 37 -1.879 10.941 3.390 1.00 0.94 C ATOM 0 H ILE A 37 -2.650 9.162 1.529 1.00 0.57 H new ATOM 0 HA ILE A 37 -3.831 11.595 0.763 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.014 10.524 0.925 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -0.899 12.594 2.494 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.645 12.625 2.354 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.096 12.741 0.347 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -0.945 11.985 -1.023 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -1.730 13.289 -0.099 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -1.947 11.437 4.358 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.770 10.334 3.230 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -0.996 10.302 3.371 1.00 0.94 H new ATOM 572 N THR A 38 -2.221 9.952 -1.604 1.00 0.54 N ATOM 573 CA THR A 38 -1.962 9.858 -3.026 1.00 0.53 C ATOM 574 C THR A 38 -3.021 9.054 -3.780 1.00 0.47 C ATOM 575 O THR A 38 -3.107 9.127 -5.004 1.00 0.51 O ATOM 576 CB THR A 38 -0.575 9.254 -3.268 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.400 8.082 -2.458 1.00 0.53 O ATOM 578 CG2 THR A 38 0.498 10.265 -2.923 1.00 0.68 C ATOM 0 H THR A 38 -1.718 9.265 -1.043 1.00 0.54 H new ATOM 0 HA THR A 38 -2.002 10.874 -3.419 1.00 0.53 H new ATOM 0 HB THR A 38 -0.492 8.982 -4.320 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.505 7.729 -2.584 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.481 9.827 -3.098 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.379 11.150 -3.548 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.408 10.547 -1.874 1.00 0.68 H new ATOM 586 N ARG A 39 -3.805 8.275 -3.032 1.00 0.42 N ATOM 587 CA ARG A 39 -4.810 7.373 -3.601 1.00 0.41 C ATOM 588 C ARG A 39 -4.143 6.290 -4.433 1.00 0.35 C ATOM 589 O ARG A 39 -4.492 6.062 -5.590 1.00 0.40 O ATOM 590 CB ARG A 39 -5.865 8.117 -4.434 1.00 0.53 C ATOM 591 CG ARG A 39 -6.903 8.837 -3.598 1.00 0.83 C ATOM 592 CD ARG A 39 -6.345 10.119 -3.041 1.00 1.37 C ATOM 593 NE ARG A 39 -7.036 10.539 -1.826 1.00 2.08 N ATOM 594 CZ ARG A 39 -8.008 11.445 -1.795 1.00 2.85 C ATOM 595 NH1 ARG A 39 -8.431 12.013 -2.920 1.00 3.22 N ATOM 596 NH2 ARG A 39 -8.564 11.778 -0.634 1.00 3.62 N ATOM 0 H ARG A 39 -3.761 8.251 -2.013 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.333 6.911 -2.764 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.364 8.840 -5.077 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.368 7.404 -5.088 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.782 9.052 -4.206 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.230 8.193 -2.782 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -5.284 9.989 -2.827 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -6.425 10.905 -3.792 1.00 1.37 H new ATOM 0 HE ARG A 39 -6.755 10.110 -0.944 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -8.009 11.754 -3.812 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -9.177 12.708 -2.891 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -8.244 11.339 0.229 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -9.310 12.473 -0.607 1.00 3.62 H new ATOM 610 N GLN A 40 -3.175 5.621 -3.831 1.00 0.30 N ATOM 611 CA GLN A 40 -2.464 4.551 -4.485 1.00 0.31 C ATOM 612 C GLN A 40 -2.692 3.264 -3.725 1.00 0.29 C ATOM 613 O GLN A 40 -3.099 3.292 -2.571 1.00 0.29 O ATOM 614 CB GLN A 40 -0.986 4.876 -4.503 1.00 0.37 C ATOM 615 CG GLN A 40 -0.677 6.227 -5.088 1.00 0.43 C ATOM 616 CD GLN A 40 0.776 6.601 -4.994 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.472 6.218 -4.057 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.230 7.377 -5.956 1.00 0.71 N ATOM 0 H GLN A 40 -2.865 5.808 -2.877 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.824 4.437 -5.507 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.600 4.833 -3.485 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.461 4.112 -5.076 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.981 6.239 -6.135 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.273 6.982 -4.575 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.610 7.667 -6.712 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.201 7.688 -5.945 1.00 0.71 H new ATOM 627 N THR A 41 -2.433 2.146 -4.361 1.00 0.34 N ATOM 628 CA THR A 41 -2.599 0.859 -3.716 1.00 0.35 C ATOM 629 C THR A 41 -1.712 -0.186 -4.362 1.00 0.48 C ATOM 630 O THR A 41 -1.529 -0.193 -5.580 1.00 0.62 O ATOM 631 CB THR A 41 -4.060 0.392 -3.734 1.00 0.39 C ATOM 632 OG1 THR A 41 -4.172 -0.979 -3.331 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.636 0.589 -5.106 1.00 0.45 C ATOM 0 H THR A 41 -2.106 2.098 -5.326 1.00 0.34 H new ATOM 0 HA THR A 41 -2.301 0.984 -2.675 1.00 0.35 H new ATOM 0 HB THR A 41 -4.624 0.991 -3.019 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.648 -1.124 -2.516 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.674 0.256 -5.116 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.591 1.645 -5.371 1.00 0.45 H new ATOM 0 HG23 THR A 41 -4.062 0.009 -5.828 1.00 0.45 H new ATOM 641 N GLN A 42 -1.158 -1.055 -3.545 1.00 0.51 N ATOM 642 CA GLN A 42 -0.284 -2.102 -4.029 1.00 0.65 C ATOM 643 C GLN A 42 -0.633 -3.413 -3.345 1.00 0.67 C ATOM 644 O GLN A 42 -0.770 -3.472 -2.123 1.00 0.74 O ATOM 645 CB GLN A 42 1.178 -1.726 -3.771 1.00 0.90 C ATOM 646 CG GLN A 42 1.513 -1.549 -2.307 1.00 1.09 C ATOM 647 CD GLN A 42 2.373 -0.336 -2.042 1.00 1.70 C ATOM 648 OE1 GLN A 42 1.868 0.755 -1.795 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.677 -0.522 -2.079 1.00 2.06 N ATOM 0 H GLN A 42 -1.299 -1.057 -2.535 1.00 0.51 H new ATOM 0 HA GLN A 42 -0.420 -2.222 -5.104 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.822 -2.499 -4.191 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.404 -0.801 -4.300 1.00 0.90 H new ATOM 0 HG2 GLN A 42 0.588 -1.464 -1.736 1.00 1.09 H new ATOM 0 HG3 GLN A 42 2.029 -2.439 -1.948 1.00 1.09 H new ATOM 0 HE21 GLN A 42 4.055 -1.446 -2.288 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.309 0.258 -1.898 1.00 2.06 H new ATOM 658 N TRP A 43 -0.827 -4.445 -4.141 1.00 0.77 N ATOM 659 CA TRP A 43 -1.154 -5.756 -3.617 1.00 0.94 C ATOM 660 C TRP A 43 0.120 -6.566 -3.411 1.00 1.09 C ATOM 661 O TRP A 43 0.255 -7.307 -2.438 1.00 1.28 O ATOM 662 CB TRP A 43 -2.100 -6.488 -4.576 1.00 1.10 C ATOM 663 CG TRP A 43 -3.393 -5.757 -4.831 1.00 1.93 C ATOM 664 CD1 TRP A 43 -3.547 -4.553 -5.463 1.00 2.71 C ATOM 665 CD2 TRP A 43 -4.715 -6.192 -4.482 1.00 2.83 C ATOM 666 NE1 TRP A 43 -4.874 -4.204 -5.505 1.00 3.66 N ATOM 667 CE2 TRP A 43 -5.612 -5.194 -4.912 1.00 3.72 C ATOM 668 CE3 TRP A 43 -5.228 -7.321 -3.840 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -6.990 -5.295 -4.722 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -6.594 -7.420 -3.653 1.00 4.59 C ATOM 671 CH2 TRP A 43 -7.460 -6.413 -4.091 1.00 5.14 C ATOM 0 H TRP A 43 -0.763 -4.401 -5.158 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.655 -5.638 -2.656 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.589 -6.645 -5.526 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -2.325 -7.473 -4.168 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.740 -3.962 -5.870 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -5.249 -3.347 -5.912 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -4.569 -8.104 -3.495 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -7.661 -4.519 -5.061 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -7.000 -8.291 -3.160 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -8.522 -6.521 -3.927 1.00 5.14 H new