USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 436 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 133:sc= 0.081 (180deg=-0.243) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0297) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 1.06 USER MOD Single : A 24 ASN : amide:sc= 0.546 K(o=0.55,f=-7.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.11 K(o=-0.11,f=-5.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00165 USER MOD Single : A 35 TYR OH : rot -28:sc= 0.856 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.05 K(o=-3.1,f=-2.3) USER MOD Single : A 44 ASN : amide:sc= -0.165 K(o=-0.16,f=-4.9!) USER MOD Single : A 46 LYS NZ :NH3+ 166:sc=-0.00831 (180deg=-0.192) USER MOD Single : A 47 SER OG : rot -160:sc= 0 USER MOD Single : A 52 MET CE :methyl 172:sc= 0 (180deg=-0.0351) USER MOD Single : A 54 THR OG1 : rot 71:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.108 4.408 14.518 1.00 1.56 N ATOM 2 CA ARG A 1 -6.654 4.015 13.169 1.00 1.18 C ATOM 3 C ARG A 1 -7.497 4.760 12.140 1.00 1.10 C ATOM 4 O ARG A 1 -8.678 4.950 12.420 1.00 1.21 O ATOM 5 CB ARG A 1 -6.764 2.495 12.936 1.00 0.98 C ATOM 6 CG ARG A 1 -8.170 1.909 13.187 1.00 2.17 C ATOM 7 CD ARG A 1 -8.752 1.154 11.982 1.00 1.81 C ATOM 8 NE ARG A 1 -8.033 -0.109 11.701 1.00 1.73 N ATOM 9 CZ ARG A 1 -8.596 -1.286 11.359 1.00 2.47 C ATOM 10 NH1 ARG A 1 -9.926 -1.398 11.254 1.00 3.42 N ATOM 11 NH2 ARG A 1 -7.841 -2.365 11.114 1.00 3.31 N ATOM 0 H1 ARG A 1 -7.230 3.558 15.105 1.00 1.56 H new ATOM 0 H2 ARG A 1 -6.400 5.032 14.955 1.00 1.56 H new ATOM 0 H3 ARG A 1 -8.015 4.912 14.446 1.00 1.56 H new ATOM 0 HA ARG A 1 -5.600 4.276 13.070 1.00 1.18 H new ATOM 0 HB2 ARG A 1 -6.471 2.275 11.909 1.00 0.98 H new ATOM 0 HB3 ARG A 1 -6.051 1.988 13.587 1.00 0.98 H new ATOM 0 HG2 ARG A 1 -8.124 1.232 14.040 1.00 2.17 H new ATOM 0 HG3 ARG A 1 -8.848 2.719 13.458 1.00 2.17 H new ATOM 0 HD2 ARG A 1 -9.804 0.936 12.168 1.00 1.81 H new ATOM 0 HD3 ARG A 1 -8.711 1.795 11.101 1.00 1.81 H new ATOM 0 HE ARG A 1 -7.016 -0.087 11.773 1.00 1.73 H new ATOM 0 HH11 ARG A 1 -10.522 -0.590 11.433 1.00 3.42 H new ATOM 0 HH12 ARG A 1 -10.344 -2.292 10.995 1.00 3.42 H new ATOM 0 HH21 ARG A 1 -6.825 -2.304 11.185 1.00 3.31 H new ATOM 0 HH22 ARG A 1 -8.282 -3.248 10.856 1.00 3.31 H new ATOM 25 N PRO A 2 -6.937 5.188 11.001 1.00 0.98 N ATOM 26 CA PRO A 2 -7.708 5.789 9.933 1.00 0.93 C ATOM 27 C PRO A 2 -8.312 4.739 9.015 1.00 0.76 C ATOM 28 O PRO A 2 -7.670 3.750 8.653 1.00 0.74 O ATOM 29 CB PRO A 2 -6.728 6.628 9.129 1.00 0.97 C ATOM 30 CG PRO A 2 -5.377 5.941 9.354 1.00 0.90 C ATOM 31 CD PRO A 2 -5.517 5.220 10.698 1.00 0.95 C ATOM 0 HA PRO A 2 -8.529 6.372 10.349 1.00 0.93 H new ATOM 0 HB2 PRO A 2 -6.994 6.648 8.072 1.00 0.97 H new ATOM 0 HB3 PRO A 2 -6.712 7.662 9.474 1.00 0.97 H new ATOM 0 HG2 PRO A 2 -5.153 5.239 8.551 1.00 0.90 H new ATOM 0 HG3 PRO A 2 -4.564 6.667 9.379 1.00 0.90 H new ATOM 0 HD2 PRO A 2 -5.109 4.211 10.641 1.00 0.95 H new ATOM 0 HD3 PRO A 2 -4.965 5.743 11.479 1.00 0.95 H new ATOM 39 N ASP A 3 -9.527 5.034 8.569 1.00 1.02 N ATOM 40 CA ASP A 3 -10.273 4.247 7.598 1.00 0.92 C ATOM 41 C ASP A 3 -9.426 3.909 6.374 1.00 0.84 C ATOM 42 O ASP A 3 -9.593 2.838 5.793 1.00 0.74 O ATOM 43 CB ASP A 3 -11.533 4.994 7.128 1.00 0.97 C ATOM 44 CG ASP A 3 -12.566 5.249 8.221 1.00 2.66 C ATOM 45 OD1 ASP A 3 -12.160 5.287 9.403 1.00 4.02 O ATOM 46 OD2 ASP A 3 -13.742 5.430 7.843 1.00 3.42 O ATOM 0 H ASP A 3 -10.037 5.858 8.886 1.00 1.02 H new ATOM 0 HA ASP A 3 -10.558 3.324 8.103 1.00 0.92 H new ATOM 0 HB2 ASP A 3 -11.233 5.950 6.699 1.00 0.97 H new ATOM 0 HB3 ASP A 3 -12.003 4.420 6.329 1.00 0.97 H new ATOM 51 N PHE A 4 -8.523 4.806 5.961 1.00 0.90 N ATOM 52 CA PHE A 4 -7.783 4.585 4.730 1.00 0.83 C ATOM 53 C PHE A 4 -6.899 3.344 4.849 1.00 0.69 C ATOM 54 O PHE A 4 -6.585 2.736 3.834 1.00 0.64 O ATOM 55 CB PHE A 4 -7.038 5.843 4.245 1.00 0.89 C ATOM 56 CG PHE A 4 -5.774 6.183 4.994 1.00 0.82 C ATOM 57 CD1 PHE A 4 -4.620 5.405 4.782 1.00 0.76 C ATOM 58 CD2 PHE A 4 -5.718 7.299 5.841 1.00 0.86 C ATOM 59 CE1 PHE A 4 -3.518 5.547 5.637 1.00 0.82 C ATOM 60 CE2 PHE A 4 -4.583 7.492 6.644 1.00 0.91 C ATOM 61 CZ PHE A 4 -3.533 6.557 6.610 1.00 0.91 C ATOM 0 H PHE A 4 -8.296 5.670 6.453 1.00 0.90 H new ATOM 0 HA PHE A 4 -8.502 4.381 3.937 1.00 0.83 H new ATOM 0 HB2 PHE A 4 -6.791 5.713 3.191 1.00 0.89 H new ATOM 0 HB3 PHE A 4 -7.717 6.693 4.310 1.00 0.89 H new ATOM 0 HD1 PHE A 4 -4.584 4.701 3.964 1.00 0.76 H new ATOM 0 HD2 PHE A 4 -6.538 8.001 5.875 1.00 0.86 H new ATOM 0 HE1 PHE A 4 -2.668 4.887 5.547 1.00 0.82 H new ATOM 0 HE2 PHE A 4 -4.516 8.357 7.287 1.00 0.91 H new ATOM 0 HZ PHE A 4 -2.735 6.617 7.336 1.00 0.91 H new ATOM 71 N CYS A 5 -6.545 2.888 6.061 1.00 0.71 N ATOM 72 CA CYS A 5 -5.815 1.628 6.191 1.00 0.69 C ATOM 73 C CYS A 5 -6.575 0.480 5.514 1.00 0.54 C ATOM 74 O CYS A 5 -5.976 -0.514 5.115 1.00 0.79 O ATOM 75 CB CYS A 5 -5.546 1.270 7.657 1.00 1.02 C ATOM 76 SG CYS A 5 -4.478 2.397 8.587 1.00 1.57 S ATOM 0 H CYS A 5 -6.748 3.362 6.941 1.00 0.71 H new ATOM 0 HA CYS A 5 -4.856 1.768 5.692 1.00 0.69 H new ATOM 0 HB2 CYS A 5 -6.504 1.206 8.173 1.00 1.02 H new ATOM 0 HB3 CYS A 5 -5.100 0.276 7.688 1.00 1.02 H new ATOM 81 N LEU A 6 -7.901 0.596 5.401 1.00 0.51 N ATOM 82 CA LEU A 6 -8.753 -0.448 4.863 1.00 0.53 C ATOM 83 C LEU A 6 -8.934 -0.326 3.342 1.00 0.54 C ATOM 84 O LEU A 6 -9.644 -1.146 2.759 1.00 0.61 O ATOM 85 CB LEU A 6 -10.085 -0.433 5.632 1.00 0.56 C ATOM 86 CG LEU A 6 -9.853 -0.642 7.146 1.00 0.63 C ATOM 87 CD1 LEU A 6 -10.184 0.597 7.987 1.00 0.86 C ATOM 88 CD2 LEU A 6 -10.654 -1.838 7.655 1.00 0.72 C ATOM 0 H LEU A 6 -8.412 1.431 5.687 1.00 0.51 H new ATOM 0 HA LEU A 6 -8.277 -1.418 5.006 1.00 0.53 H new ATOM 0 HB2 LEU A 6 -10.594 0.516 5.466 1.00 0.56 H new ATOM 0 HB3 LEU A 6 -10.739 -1.216 5.249 1.00 0.56 H new ATOM 0 HG LEU A 6 -8.786 -0.833 7.263 1.00 0.63 H new ATOM 0 HD11 LEU A 6 -9.999 0.382 9.040 1.00 0.86 H new ATOM 0 HD12 LEU A 6 -9.556 1.430 7.671 1.00 0.86 H new ATOM 0 HD13 LEU A 6 -11.233 0.861 7.849 1.00 0.86 H new ATOM 0 HD21 LEU A 6 -10.476 -1.967 8.723 1.00 0.72 H new ATOM 0 HD22 LEU A 6 -11.716 -1.665 7.482 1.00 0.72 H new ATOM 0 HD23 LEU A 6 -10.342 -2.737 7.124 1.00 0.72 H new ATOM 100 N GLU A 7 -8.314 0.663 2.682 1.00 0.56 N ATOM 101 CA GLU A 7 -8.477 0.853 1.248 1.00 0.64 C ATOM 102 C GLU A 7 -7.699 -0.209 0.448 1.00 0.56 C ATOM 103 O GLU A 7 -6.650 -0.670 0.901 1.00 0.56 O ATOM 104 CB GLU A 7 -8.101 2.296 0.882 1.00 0.92 C ATOM 105 CG GLU A 7 -6.608 2.586 0.764 1.00 1.19 C ATOM 106 CD GLU A 7 -6.330 4.083 0.620 1.00 1.75 C ATOM 107 OE1 GLU A 7 -7.051 4.727 -0.174 1.00 2.02 O ATOM 108 OE2 GLU A 7 -5.373 4.562 1.269 1.00 3.03 O ATOM 0 H GLU A 7 -7.695 1.341 3.127 1.00 0.56 H new ATOM 0 HA GLU A 7 -9.522 0.708 0.972 1.00 0.64 H new ATOM 0 HB2 GLU A 7 -8.576 2.545 -0.067 1.00 0.92 H new ATOM 0 HB3 GLU A 7 -8.523 2.963 1.634 1.00 0.92 H new ATOM 0 HG2 GLU A 7 -6.093 2.204 1.645 1.00 1.19 H new ATOM 0 HG3 GLU A 7 -6.202 2.056 -0.098 1.00 1.19 H new ATOM 115 N PRO A 8 -8.198 -0.626 -0.730 1.00 0.59 N ATOM 116 CA PRO A 8 -7.564 -1.651 -1.552 1.00 0.57 C ATOM 117 C PRO A 8 -6.282 -1.132 -2.224 1.00 0.60 C ATOM 118 O PRO A 8 -6.101 0.077 -2.362 1.00 0.70 O ATOM 119 CB PRO A 8 -8.625 -2.030 -2.594 1.00 0.65 C ATOM 120 CG PRO A 8 -9.404 -0.727 -2.767 1.00 0.72 C ATOM 121 CD PRO A 8 -9.448 -0.195 -1.335 1.00 0.70 C ATOM 0 HA PRO A 8 -7.249 -2.507 -0.956 1.00 0.57 H new ATOM 0 HB2 PRO A 8 -8.174 -2.360 -3.530 1.00 0.65 H new ATOM 0 HB3 PRO A 8 -9.264 -2.841 -2.245 1.00 0.65 H new ATOM 0 HG2 PRO A 8 -8.901 -0.037 -3.444 1.00 0.72 H new ATOM 0 HG3 PRO A 8 -10.402 -0.898 -3.170 1.00 0.72 H new ATOM 0 HD2 PRO A 8 -9.538 0.891 -1.321 1.00 0.70 H new ATOM 0 HD3 PRO A 8 -10.306 -0.593 -0.793 1.00 0.70 H new ATOM 129 N PRO A 9 -5.395 -2.037 -2.671 1.00 0.58 N ATOM 130 CA PRO A 9 -4.125 -1.676 -3.280 1.00 0.63 C ATOM 131 C PRO A 9 -4.335 -1.168 -4.712 1.00 0.69 C ATOM 132 O PRO A 9 -4.773 -1.912 -5.589 1.00 0.96 O ATOM 133 CB PRO A 9 -3.287 -2.954 -3.233 1.00 0.63 C ATOM 134 CG PRO A 9 -4.332 -4.068 -3.322 1.00 0.64 C ATOM 135 CD PRO A 9 -5.527 -3.483 -2.570 1.00 0.58 C ATOM 0 HA PRO A 9 -3.625 -0.861 -2.756 1.00 0.63 H new ATOM 0 HB2 PRO A 9 -2.579 -3.001 -4.060 1.00 0.63 H new ATOM 0 HB3 PRO A 9 -2.707 -3.020 -2.313 1.00 0.63 H new ATOM 0 HG2 PRO A 9 -4.583 -4.304 -4.356 1.00 0.64 H new ATOM 0 HG3 PRO A 9 -3.978 -4.990 -2.861 1.00 0.64 H new ATOM 0 HD2 PRO A 9 -6.467 -3.821 -3.007 1.00 0.58 H new ATOM 0 HD3 PRO A 9 -5.527 -3.803 -1.528 1.00 0.58 H new ATOM 143 N TYR A 10 -4.034 0.112 -4.954 1.00 0.66 N ATOM 144 CA TYR A 10 -4.343 0.797 -6.203 1.00 0.76 C ATOM 145 C TYR A 10 -3.094 0.909 -7.083 1.00 0.70 C ATOM 146 O TYR A 10 -2.303 1.836 -6.916 1.00 0.83 O ATOM 147 CB TYR A 10 -4.925 2.174 -5.856 1.00 0.87 C ATOM 148 CG TYR A 10 -5.590 2.886 -7.018 1.00 1.17 C ATOM 149 CD1 TYR A 10 -6.967 2.708 -7.253 1.00 1.88 C ATOM 150 CD2 TYR A 10 -4.851 3.761 -7.835 1.00 1.09 C ATOM 151 CE1 TYR A 10 -7.600 3.397 -8.303 1.00 2.41 C ATOM 152 CE2 TYR A 10 -5.492 4.475 -8.862 1.00 1.60 C ATOM 153 CZ TYR A 10 -6.857 4.267 -9.120 1.00 2.22 C ATOM 154 OH TYR A 10 -7.463 4.962 -10.123 1.00 2.78 O ATOM 0 H TYR A 10 -3.561 0.707 -4.273 1.00 0.66 H new ATOM 0 HA TYR A 10 -5.076 0.231 -6.778 1.00 0.76 H new ATOM 0 HB2 TYR A 10 -5.654 2.055 -5.054 1.00 0.87 H new ATOM 0 HB3 TYR A 10 -4.125 2.805 -5.469 1.00 0.87 H new ATOM 0 HD1 TYR A 10 -7.539 2.041 -6.625 1.00 1.88 H new ATOM 0 HD2 TYR A 10 -3.790 3.884 -7.673 1.00 1.09 H new ATOM 0 HE1 TYR A 10 -8.656 3.258 -8.482 1.00 2.41 H new ATOM 0 HE2 TYR A 10 -4.934 5.185 -9.454 1.00 1.60 H new ATOM 0 HH TYR A 10 -6.799 5.515 -10.585 1.00 2.78 H new ATOM 164 N THR A 11 -2.914 -0.012 -8.037 1.00 0.60 N ATOM 165 CA THR A 11 -1.723 -0.029 -8.889 1.00 0.52 C ATOM 166 C THR A 11 -1.629 1.254 -9.713 1.00 0.53 C ATOM 167 O THR A 11 -0.533 1.761 -9.947 1.00 0.56 O ATOM 168 CB THR A 11 -1.689 -1.318 -9.737 1.00 0.56 C ATOM 169 OG1 THR A 11 -1.132 -2.322 -8.920 1.00 0.68 O ATOM 170 CG2 THR A 11 -0.824 -1.286 -10.998 1.00 0.51 C ATOM 0 H THR A 11 -3.581 -0.757 -8.237 1.00 0.60 H new ATOM 0 HA THR A 11 -0.828 -0.049 -8.267 1.00 0.52 H new ATOM 0 HB THR A 11 -2.715 -1.475 -10.070 1.00 0.56 H new ATOM 0 HG1 THR A 11 -1.092 -3.165 -9.419 1.00 0.68 H new ATOM 0 HG21 THR A 11 -0.884 -2.249 -11.505 1.00 0.51 H new ATOM 0 HG22 THR A 11 -1.182 -0.502 -11.665 1.00 0.51 H new ATOM 0 HG23 THR A 11 0.212 -1.084 -10.724 1.00 0.51 H new ATOM 178 N GLY A 12 -2.783 1.782 -10.127 1.00 0.65 N ATOM 179 CA GLY A 12 -2.864 2.970 -10.956 1.00 0.80 C ATOM 180 C GLY A 12 -2.644 2.620 -12.429 1.00 0.75 C ATOM 181 O GLY A 12 -2.072 1.577 -12.745 1.00 0.81 O ATOM 0 H GLY A 12 -3.693 1.387 -9.889 1.00 0.65 H new ATOM 0 HA2 GLY A 12 -3.839 3.440 -10.831 1.00 0.80 H new ATOM 0 HA3 GLY A 12 -2.117 3.695 -10.634 1.00 0.80 H new ATOM 185 N PRO A 13 -3.118 3.466 -13.355 1.00 0.79 N ATOM 186 CA PRO A 13 -3.029 3.215 -14.784 1.00 0.84 C ATOM 187 C PRO A 13 -1.605 3.489 -15.279 1.00 0.80 C ATOM 188 O PRO A 13 -1.378 4.411 -16.059 1.00 1.58 O ATOM 189 CB PRO A 13 -4.067 4.158 -15.403 1.00 1.04 C ATOM 190 CG PRO A 13 -4.039 5.356 -14.453 1.00 1.08 C ATOM 191 CD PRO A 13 -3.855 4.689 -13.088 1.00 0.92 C ATOM 0 HA PRO A 13 -3.233 2.180 -15.058 1.00 0.84 H new ATOM 0 HB2 PRO A 13 -3.800 4.442 -16.421 1.00 1.04 H new ATOM 0 HB3 PRO A 13 -5.055 3.700 -15.448 1.00 1.04 H new ATOM 0 HG2 PRO A 13 -3.222 6.039 -14.685 1.00 1.08 H new ATOM 0 HG3 PRO A 13 -4.962 5.934 -14.501 1.00 1.08 H new ATOM 0 HD2 PRO A 13 -3.307 5.337 -12.404 1.00 0.92 H new ATOM 0 HD3 PRO A 13 -4.817 4.475 -12.622 1.00 0.92 H new ATOM 199 N CYS A 14 -0.646 2.678 -14.827 1.00 0.60 N ATOM 200 CA CYS A 14 0.741 2.709 -15.266 1.00 0.65 C ATOM 201 C CYS A 14 1.248 1.290 -15.513 1.00 0.89 C ATOM 202 O CYS A 14 0.897 0.367 -14.784 1.00 1.30 O ATOM 203 CB CYS A 14 1.617 3.403 -14.225 1.00 0.80 C ATOM 204 SG CYS A 14 1.904 5.143 -14.589 1.00 1.91 S ATOM 0 H CYS A 14 -0.824 1.961 -14.124 1.00 0.60 H new ATOM 0 HA CYS A 14 0.795 3.272 -16.198 1.00 0.65 H new ATOM 0 HB2 CYS A 14 1.146 3.316 -13.246 1.00 0.80 H new ATOM 0 HB3 CYS A 14 2.576 2.888 -14.164 1.00 0.80 H new ATOM 209 N LYS A 15 2.088 1.125 -16.539 1.00 1.02 N ATOM 210 CA LYS A 15 2.633 -0.160 -16.953 1.00 1.22 C ATOM 211 C LYS A 15 4.022 -0.310 -16.336 1.00 1.09 C ATOM 212 O LYS A 15 5.033 -0.172 -17.020 1.00 1.43 O ATOM 213 CB LYS A 15 2.656 -0.270 -18.489 1.00 1.61 C ATOM 214 CG LYS A 15 1.244 -0.263 -19.106 1.00 1.82 C ATOM 215 CD LYS A 15 0.734 1.118 -19.564 1.00 2.51 C ATOM 216 CE LYS A 15 1.504 1.728 -20.748 1.00 3.27 C ATOM 217 NZ LYS A 15 1.450 0.889 -21.963 1.00 3.73 N ATOM 0 H LYS A 15 2.412 1.902 -17.114 1.00 1.02 H new ATOM 0 HA LYS A 15 2.003 -0.976 -16.599 1.00 1.22 H new ATOM 0 HB2 LYS A 15 3.232 0.559 -18.900 1.00 1.61 H new ATOM 0 HB3 LYS A 15 3.169 -1.188 -18.776 1.00 1.61 H new ATOM 0 HG2 LYS A 15 1.236 -0.938 -19.962 1.00 1.82 H new ATOM 0 HG3 LYS A 15 0.544 -0.667 -18.375 1.00 1.82 H new ATOM 0 HD2 LYS A 15 -0.317 1.029 -19.839 1.00 2.51 H new ATOM 0 HD3 LYS A 15 0.786 1.807 -18.721 1.00 2.51 H new ATOM 0 HE2 LYS A 15 1.093 2.712 -20.974 1.00 3.27 H new ATOM 0 HE3 LYS A 15 2.545 1.875 -20.460 1.00 3.27 H new ATOM 0 HZ1 LYS A 15 1.912 1.388 -22.750 1.00 3.73 H new ATOM 0 HZ2 LYS A 15 1.942 -0.010 -21.786 1.00 3.73 H new ATOM 0 HZ3 LYS A 15 0.458 0.698 -22.209 1.00 3.73 H new ATOM 231 N ALA A 16 4.058 -0.577 -15.031 1.00 1.26 N ATOM 232 CA ALA A 16 5.263 -0.798 -14.251 1.00 1.15 C ATOM 233 C ALA A 16 4.864 -1.664 -13.057 1.00 1.07 C ATOM 234 O ALA A 16 3.680 -1.961 -12.901 1.00 1.10 O ATOM 235 CB ALA A 16 5.865 0.550 -13.843 1.00 1.09 C ATOM 0 H ALA A 16 3.209 -0.647 -14.470 1.00 1.26 H new ATOM 0 HA ALA A 16 6.037 -1.315 -14.818 1.00 1.15 H new ATOM 0 HB1 ALA A 16 6.769 0.382 -13.258 1.00 1.09 H new ATOM 0 HB2 ALA A 16 6.112 1.123 -14.736 1.00 1.09 H new ATOM 0 HB3 ALA A 16 5.143 1.105 -13.244 1.00 1.09 H new ATOM 241 N ARG A 17 5.835 -2.146 -12.272 1.00 1.02 N ATOM 242 CA ARG A 17 5.593 -3.127 -11.228 1.00 1.05 C ATOM 243 C ARG A 17 6.530 -2.864 -10.039 1.00 1.16 C ATOM 244 O ARG A 17 7.352 -3.700 -9.665 1.00 2.18 O ATOM 245 CB ARG A 17 5.827 -4.537 -11.773 1.00 1.03 C ATOM 246 CG ARG A 17 5.210 -4.880 -13.138 1.00 1.28 C ATOM 247 CD ARG A 17 5.711 -6.241 -13.657 1.00 2.34 C ATOM 248 NE ARG A 17 6.639 -6.093 -14.795 1.00 2.85 N ATOM 249 CZ ARG A 17 7.962 -5.855 -14.740 1.00 4.31 C ATOM 250 NH1 ARG A 17 8.593 -5.784 -13.565 1.00 5.46 N ATOM 251 NH2 ARG A 17 8.651 -5.684 -15.875 1.00 5.50 N ATOM 0 H ARG A 17 6.811 -1.860 -12.350 1.00 1.02 H new ATOM 0 HA ARG A 17 4.559 -3.043 -10.893 1.00 1.05 H new ATOM 0 HB2 ARG A 17 6.903 -4.698 -11.840 1.00 1.03 H new ATOM 0 HB3 ARG A 17 5.443 -5.249 -11.042 1.00 1.03 H new ATOM 0 HG2 ARG A 17 4.123 -4.899 -13.053 1.00 1.28 H new ATOM 0 HG3 ARG A 17 5.460 -4.100 -13.858 1.00 1.28 H new ATOM 0 HD2 ARG A 17 6.211 -6.775 -12.849 1.00 2.34 H new ATOM 0 HD3 ARG A 17 4.859 -6.849 -13.961 1.00 2.34 H new ATOM 0 HE ARG A 17 6.232 -6.181 -15.726 1.00 2.85 H new ATOM 0 HH11 ARG A 17 8.072 -5.911 -12.698 1.00 5.46 H new ATOM 0 HH12 ARG A 17 9.596 -5.603 -13.535 1.00 5.46 H new ATOM 0 HH21 ARG A 17 8.173 -5.734 -16.774 1.00 5.50 H new ATOM 0 HH22 ARG A 17 9.654 -5.503 -15.840 1.00 5.50 H new ATOM 265 N ILE A 18 6.405 -1.689 -9.445 1.00 0.35 N ATOM 266 CA ILE A 18 7.186 -1.255 -8.300 1.00 0.35 C ATOM 267 C ILE A 18 6.689 -1.997 -7.056 1.00 0.30 C ATOM 268 O ILE A 18 5.562 -1.783 -6.621 1.00 0.26 O ATOM 269 CB ILE A 18 7.065 0.273 -8.145 1.00 0.36 C ATOM 270 CG1 ILE A 18 7.439 0.959 -9.471 1.00 0.44 C ATOM 271 CG2 ILE A 18 7.978 0.760 -7.012 1.00 0.39 C ATOM 272 CD1 ILE A 18 7.246 2.477 -9.469 1.00 0.59 C ATOM 0 H ILE A 18 5.734 -0.987 -9.758 1.00 0.35 H new ATOM 0 HA ILE A 18 8.241 -1.489 -8.440 1.00 0.35 H new ATOM 0 HB ILE A 18 6.036 0.530 -7.894 1.00 0.36 H new ATOM 0 HG12 ILE A 18 8.481 0.737 -9.700 1.00 0.44 H new ATOM 0 HG13 ILE A 18 6.838 0.529 -10.272 1.00 0.44 H new ATOM 0 HG21 ILE A 18 7.886 1.841 -6.910 1.00 0.39 H new ATOM 0 HG22 ILE A 18 7.686 0.281 -6.078 1.00 0.39 H new ATOM 0 HG23 ILE A 18 9.012 0.504 -7.243 1.00 0.39 H new ATOM 0 HD11 ILE A 18 7.532 2.881 -10.440 1.00 0.59 H new ATOM 0 HD12 ILE A 18 6.200 2.710 -9.273 1.00 0.59 H new ATOM 0 HD13 ILE A 18 7.869 2.922 -8.693 1.00 0.59 H new ATOM 284 N ILE A 19 7.518 -2.866 -6.472 1.00 0.35 N ATOM 285 CA ILE A 19 7.190 -3.513 -5.206 1.00 0.32 C ATOM 286 C ILE A 19 7.011 -2.426 -4.141 1.00 0.35 C ATOM 287 O ILE A 19 7.892 -1.590 -3.948 1.00 0.44 O ATOM 288 CB ILE A 19 8.267 -4.540 -4.804 1.00 0.39 C ATOM 289 CG1 ILE A 19 8.464 -5.648 -5.857 1.00 0.44 C ATOM 290 CG2 ILE A 19 7.940 -5.170 -3.439 1.00 0.41 C ATOM 291 CD1 ILE A 19 7.283 -6.620 -5.969 1.00 0.47 C ATOM 0 H ILE A 19 8.422 -3.136 -6.859 1.00 0.35 H new ATOM 0 HA ILE A 19 6.261 -4.074 -5.308 1.00 0.32 H new ATOM 0 HB ILE A 19 9.204 -3.987 -4.736 1.00 0.39 H new ATOM 0 HG12 ILE A 19 8.634 -5.185 -6.829 1.00 0.44 H new ATOM 0 HG13 ILE A 19 9.364 -6.212 -5.612 1.00 0.44 H new ATOM 0 HG21 ILE A 19 8.714 -5.891 -3.176 1.00 0.41 H new ATOM 0 HG22 ILE A 19 7.898 -4.390 -2.679 1.00 0.41 H new ATOM 0 HG23 ILE A 19 6.976 -5.676 -3.493 1.00 0.41 H new ATOM 0 HD11 ILE A 19 7.499 -7.369 -6.731 1.00 0.47 H new ATOM 0 HD12 ILE A 19 7.125 -7.113 -5.010 1.00 0.47 H new ATOM 0 HD13 ILE A 19 6.384 -6.070 -6.246 1.00 0.47 H new ATOM 303 N ARG A 20 5.853 -2.427 -3.483 1.00 0.35 N ATOM 304 CA ARG A 20 5.431 -1.458 -2.486 1.00 0.35 C ATOM 305 C ARG A 20 4.723 -2.204 -1.361 1.00 0.35 C ATOM 306 O ARG A 20 4.658 -3.431 -1.395 1.00 0.47 O ATOM 307 CB ARG A 20 4.500 -0.442 -3.157 1.00 0.39 C ATOM 308 CG ARG A 20 5.270 0.537 -4.051 1.00 0.51 C ATOM 309 CD ARG A 20 6.099 1.509 -3.212 1.00 0.58 C ATOM 310 NE ARG A 20 6.629 2.601 -4.031 1.00 1.29 N ATOM 311 CZ ARG A 20 6.912 3.818 -3.547 1.00 1.82 C ATOM 312 NH1 ARG A 20 6.787 4.053 -2.234 1.00 2.34 N ATOM 313 NH2 ARG A 20 7.312 4.786 -4.384 1.00 2.50 N ATOM 0 H ARG A 20 5.148 -3.146 -3.644 1.00 0.35 H new ATOM 0 HA ARG A 20 6.281 -0.921 -2.066 1.00 0.35 H new ATOM 0 HB2 ARG A 20 3.756 -0.970 -3.754 1.00 0.39 H new ATOM 0 HB3 ARG A 20 3.958 0.114 -2.392 1.00 0.39 H new ATOM 0 HG2 ARG A 20 5.924 -0.017 -4.724 1.00 0.51 H new ATOM 0 HG3 ARG A 20 4.570 1.094 -4.674 1.00 0.51 H new ATOM 0 HD2 ARG A 20 5.483 1.918 -2.411 1.00 0.58 H new ATOM 0 HD3 ARG A 20 6.922 0.974 -2.739 1.00 0.58 H new ATOM 0 HE ARG A 20 6.791 2.426 -5.023 1.00 1.29 H new ATOM 0 HH11 ARG A 20 6.478 3.308 -1.610 1.00 2.34 H new ATOM 0 HH12 ARG A 20 7.001 4.977 -1.859 1.00 2.34 H new ATOM 0 HH21 ARG A 20 7.399 4.594 -5.382 1.00 2.50 H new ATOM 0 HH22 ARG A 20 7.529 5.715 -4.023 1.00 2.50 H new ATOM 327 N TYR A 21 4.231 -1.478 -0.351 1.00 0.32 N ATOM 328 CA TYR A 21 3.611 -2.066 0.826 1.00 0.40 C ATOM 329 C TYR A 21 2.342 -1.314 1.169 1.00 0.38 C ATOM 330 O TYR A 21 2.162 -0.180 0.722 1.00 0.34 O ATOM 331 CB TYR A 21 4.544 -2.120 2.050 1.00 0.48 C ATOM 332 CG TYR A 21 6.009 -2.459 1.802 1.00 0.64 C ATOM 333 CD1 TYR A 21 6.798 -1.685 0.930 1.00 0.70 C ATOM 334 CD2 TYR A 21 6.590 -3.569 2.442 1.00 0.76 C ATOM 335 CE1 TYR A 21 8.038 -2.171 0.486 1.00 0.86 C ATOM 336 CE2 TYR A 21 7.906 -3.956 2.126 1.00 0.93 C ATOM 337 CZ TYR A 21 8.616 -3.280 1.120 1.00 0.97 C ATOM 338 OH TYR A 21 9.898 -3.639 0.834 1.00 1.21 O ATOM 0 H TYR A 21 4.256 -0.458 -0.334 1.00 0.32 H new ATOM 0 HA TYR A 21 3.379 -3.100 0.573 1.00 0.40 H new ATOM 0 HB2 TYR A 21 4.502 -1.151 2.548 1.00 0.48 H new ATOM 0 HB3 TYR A 21 4.142 -2.855 2.748 1.00 0.48 H new ATOM 0 HD1 TYR A 21 6.449 -0.717 0.602 1.00 0.70 H new ATOM 0 HD2 TYR A 21 6.026 -4.125 3.176 1.00 0.76 H new ATOM 0 HE1 TYR A 21 8.544 -1.693 -0.340 1.00 0.86 H new ATOM 0 HE2 TYR A 21 8.370 -4.773 2.658 1.00 0.93 H new ATOM 0 HH TYR A 21 10.142 -4.428 1.362 1.00 1.21 H new ATOM 348 N PHE A 22 1.479 -1.940 1.967 1.00 0.41 N ATOM 349 CA PHE A 22 0.186 -1.399 2.332 1.00 0.40 C ATOM 350 C PHE A 22 -0.364 -2.174 3.507 1.00 0.30 C ATOM 351 O PHE A 22 -0.040 -3.349 3.679 1.00 0.28 O ATOM 352 CB PHE A 22 -0.842 -1.424 1.191 1.00 0.47 C ATOM 353 CG PHE A 22 -1.454 -2.757 0.783 1.00 0.42 C ATOM 354 CD1 PHE A 22 -0.653 -3.887 0.543 1.00 0.36 C ATOM 355 CD2 PHE A 22 -2.853 -2.869 0.636 1.00 0.67 C ATOM 356 CE1 PHE A 22 -1.251 -5.121 0.241 1.00 0.35 C ATOM 357 CE2 PHE A 22 -3.455 -4.112 0.433 1.00 0.65 C ATOM 358 CZ PHE A 22 -2.652 -5.230 0.196 1.00 0.45 C ATOM 0 H PHE A 22 1.669 -2.853 2.381 1.00 0.41 H new ATOM 0 HA PHE A 22 0.349 -0.351 2.584 1.00 0.40 H new ATOM 0 HB2 PHE A 22 -1.659 -0.757 1.468 1.00 0.47 H new ATOM 0 HB3 PHE A 22 -0.366 -0.996 0.309 1.00 0.47 H new ATOM 0 HD1 PHE A 22 0.423 -3.806 0.591 1.00 0.36 H new ATOM 0 HD2 PHE A 22 -3.466 -1.981 0.681 1.00 0.67 H new ATOM 0 HE1 PHE A 22 -0.635 -5.986 0.043 1.00 0.35 H new ATOM 0 HE2 PHE A 22 -4.530 -4.208 0.459 1.00 0.65 H new ATOM 0 HZ PHE A 22 -3.110 -6.183 -0.023 1.00 0.45 H new ATOM 368 N TYR A 23 -1.211 -1.506 4.289 1.00 0.26 N ATOM 369 CA TYR A 23 -2.070 -2.200 5.222 1.00 0.27 C ATOM 370 C TYR A 23 -3.075 -3.018 4.410 1.00 0.40 C ATOM 371 O TYR A 23 -3.703 -2.460 3.511 1.00 0.75 O ATOM 372 CB TYR A 23 -2.765 -1.165 6.104 1.00 0.43 C ATOM 373 CG TYR A 23 -3.372 -1.744 7.369 1.00 0.49 C ATOM 374 CD1 TYR A 23 -4.635 -2.368 7.350 1.00 0.59 C ATOM 375 CD2 TYR A 23 -2.676 -1.623 8.585 1.00 0.62 C ATOM 376 CE1 TYR A 23 -5.235 -2.780 8.554 1.00 0.69 C ATOM 377 CE2 TYR A 23 -3.255 -2.075 9.780 1.00 0.68 C ATOM 378 CZ TYR A 23 -4.546 -2.622 9.769 1.00 0.66 C ATOM 379 OH TYR A 23 -5.186 -2.840 10.954 1.00 0.80 O ATOM 0 H TYR A 23 -1.314 -0.491 4.289 1.00 0.26 H new ATOM 0 HA TYR A 23 -1.509 -2.874 5.870 1.00 0.27 H new ATOM 0 HB2 TYR A 23 -2.045 -0.394 6.378 1.00 0.43 H new ATOM 0 HB3 TYR A 23 -3.550 -0.678 5.526 1.00 0.43 H new ATOM 0 HD1 TYR A 23 -5.143 -2.530 6.411 1.00 0.59 H new ATOM 0 HD2 TYR A 23 -1.691 -1.180 8.599 1.00 0.62 H new ATOM 0 HE1 TYR A 23 -6.223 -3.217 8.545 1.00 0.69 H new ATOM 0 HE2 TYR A 23 -2.707 -2.002 10.708 1.00 0.68 H new ATOM 0 HH TYR A 23 -4.563 -2.687 11.695 1.00 0.80 H new ATOM 389 N ASN A 24 -3.231 -4.313 4.709 1.00 0.25 N ATOM 390 CA ASN A 24 -4.265 -5.133 4.098 1.00 0.34 C ATOM 391 C ASN A 24 -5.221 -5.579 5.172 1.00 0.40 C ATOM 392 O ASN A 24 -5.055 -6.655 5.732 1.00 0.60 O ATOM 393 CB ASN A 24 -3.661 -6.365 3.432 1.00 0.46 C ATOM 394 CG ASN A 24 -4.695 -7.230 2.735 1.00 0.59 C ATOM 395 OD1 ASN A 24 -5.868 -6.881 2.673 1.00 0.60 O ATOM 396 ND2 ASN A 24 -4.266 -8.360 2.181 1.00 0.73 N ATOM 0 H ASN A 24 -2.645 -4.812 5.378 1.00 0.25 H new ATOM 0 HA ASN A 24 -4.779 -4.544 3.338 1.00 0.34 H new ATOM 0 HB2 ASN A 24 -2.912 -6.048 2.706 1.00 0.46 H new ATOM 0 HB3 ASN A 24 -3.144 -6.961 4.184 1.00 0.46 H new ATOM 0 HD21 ASN A 24 -4.920 -8.966 1.686 1.00 0.73 H new ATOM 0 HD22 ASN A 24 -3.282 -8.621 2.251 1.00 0.73 H new ATOM 403 N ALA A 25 -6.284 -4.822 5.412 1.00 0.31 N ATOM 404 CA ALA A 25 -7.306 -5.266 6.340 1.00 0.40 C ATOM 405 C ALA A 25 -7.948 -6.597 5.937 1.00 0.60 C ATOM 406 O ALA A 25 -8.654 -7.180 6.756 1.00 0.77 O ATOM 407 CB ALA A 25 -8.377 -4.186 6.436 1.00 0.34 C ATOM 0 H ALA A 25 -6.456 -3.913 4.983 1.00 0.31 H new ATOM 0 HA ALA A 25 -6.827 -5.434 7.305 1.00 0.40 H new ATOM 0 HB1 ALA A 25 -9.154 -4.505 7.131 1.00 0.34 H new ATOM 0 HB2 ALA A 25 -7.928 -3.259 6.794 1.00 0.34 H new ATOM 0 HB3 ALA A 25 -8.816 -4.020 5.452 1.00 0.34 H new ATOM 413 N LYS A 26 -7.724 -7.095 4.710 1.00 0.69 N ATOM 414 CA LYS A 26 -8.266 -8.402 4.348 1.00 0.94 C ATOM 415 C LYS A 26 -7.413 -9.533 4.936 1.00 1.11 C ATOM 416 O LYS A 26 -7.869 -10.673 4.971 1.00 1.45 O ATOM 417 CB LYS A 26 -8.435 -8.539 2.822 1.00 1.09 C ATOM 418 CG LYS A 26 -9.746 -9.270 2.491 1.00 1.38 C ATOM 419 CD LYS A 26 -10.944 -8.303 2.575 1.00 2.97 C ATOM 420 CE LYS A 26 -11.319 -7.723 1.201 1.00 3.98 C ATOM 421 NZ LYS A 26 -12.050 -8.701 0.367 1.00 4.35 N ATOM 0 H LYS A 26 -7.189 -6.627 3.978 1.00 0.69 H new ATOM 0 HA LYS A 26 -9.261 -8.486 4.785 1.00 0.94 H new ATOM 0 HB2 LYS A 26 -8.435 -7.552 2.360 1.00 1.09 H new ATOM 0 HB3 LYS A 26 -7.590 -9.087 2.404 1.00 1.09 H new ATOM 0 HG2 LYS A 26 -9.687 -9.698 1.490 1.00 1.38 H new ATOM 0 HG3 LYS A 26 -9.891 -10.099 3.184 1.00 1.38 H new ATOM 0 HD2 LYS A 26 -11.803 -8.827 2.993 1.00 2.97 H new ATOM 0 HD3 LYS A 26 -10.704 -7.488 3.258 1.00 2.97 H new ATOM 0 HE2 LYS A 26 -11.933 -6.833 1.339 1.00 3.98 H new ATOM 0 HE3 LYS A 26 -10.414 -7.408 0.681 1.00 3.98 H new ATOM 0 HZ1 LYS A 26 -12.283 -8.269 -0.550 1.00 4.35 H new ATOM 0 HZ2 LYS A 26 -11.455 -9.540 0.213 1.00 4.35 H new ATOM 0 HZ3 LYS A 26 -12.927 -8.983 0.850 1.00 4.35 H new ATOM 435 N ALA A 27 -6.182 -9.228 5.371 1.00 0.95 N ATOM 436 CA ALA A 27 -5.229 -10.190 5.909 1.00 1.23 C ATOM 437 C ALA A 27 -4.848 -9.839 7.349 1.00 1.26 C ATOM 438 O ALA A 27 -4.852 -10.699 8.225 1.00 1.55 O ATOM 439 CB ALA A 27 -3.998 -10.186 5.003 1.00 1.34 C ATOM 0 H ALA A 27 -5.818 -8.275 5.355 1.00 0.95 H new ATOM 0 HA ALA A 27 -5.675 -11.184 5.932 1.00 1.23 H new ATOM 0 HB1 ALA A 27 -3.265 -10.898 5.382 1.00 1.34 H new ATOM 0 HB2 ALA A 27 -4.290 -10.469 3.992 1.00 1.34 H new ATOM 0 HB3 ALA A 27 -3.560 -9.188 4.989 1.00 1.34 H new ATOM 445 N GLY A 28 -4.498 -8.575 7.585 1.00 1.22 N ATOM 446 CA GLY A 28 -3.930 -8.057 8.812 1.00 1.46 C ATOM 447 C GLY A 28 -2.652 -7.294 8.468 1.00 1.51 C ATOM 448 O GLY A 28 -2.323 -7.143 7.291 1.00 3.49 O ATOM 0 H GLY A 28 -4.613 -7.849 6.878 1.00 1.22 H new ATOM 0 HA2 GLY A 28 -4.642 -7.399 9.311 1.00 1.46 H new ATOM 0 HA3 GLY A 28 -3.711 -8.872 9.502 1.00 1.46 H new ATOM 452 N LEU A 29 -2.010 -6.740 9.505 1.00 0.82 N ATOM 453 CA LEU A 29 -0.761 -5.979 9.493 1.00 0.87 C ATOM 454 C LEU A 29 -0.515 -5.130 8.224 1.00 0.95 C ATOM 455 O LEU A 29 -1.446 -4.515 7.703 1.00 1.54 O ATOM 456 CB LEU A 29 0.390 -6.834 10.096 1.00 1.59 C ATOM 457 CG LEU A 29 0.456 -8.370 9.894 1.00 1.16 C ATOM 458 CD1 LEU A 29 -0.539 -9.163 10.760 1.00 2.97 C ATOM 459 CD2 LEU A 29 0.389 -8.836 8.436 1.00 2.02 C ATOM 0 H LEU A 29 -2.385 -6.821 10.450 1.00 0.82 H new ATOM 0 HA LEU A 29 -0.834 -5.136 10.180 1.00 0.87 H new ATOM 0 HB2 LEU A 29 1.323 -6.424 9.710 1.00 1.59 H new ATOM 0 HB3 LEU A 29 0.385 -6.657 11.171 1.00 1.59 H new ATOM 0 HG LEU A 29 1.460 -8.604 10.248 1.00 1.16 H new ATOM 0 HD11 LEU A 29 -0.428 -10.228 10.558 1.00 2.97 H new ATOM 0 HD12 LEU A 29 -0.338 -8.970 11.814 1.00 2.97 H new ATOM 0 HD13 LEU A 29 -1.556 -8.853 10.522 1.00 2.97 H new ATOM 0 HD21 LEU A 29 0.442 -9.924 8.399 1.00 2.02 H new ATOM 0 HD22 LEU A 29 -0.548 -8.503 7.990 1.00 2.02 H new ATOM 0 HD23 LEU A 29 1.225 -8.413 7.880 1.00 2.02 H new ATOM 471 N CYS A 30 0.732 -5.085 7.723 1.00 0.42 N ATOM 472 CA CYS A 30 1.104 -4.466 6.457 1.00 0.35 C ATOM 473 C CYS A 30 1.881 -5.501 5.665 1.00 0.41 C ATOM 474 O CYS A 30 2.722 -6.197 6.229 1.00 0.61 O ATOM 475 CB CYS A 30 1.945 -3.211 6.679 1.00 0.69 C ATOM 476 SG CYS A 30 1.002 -1.767 7.218 1.00 1.17 S ATOM 0 H CYS A 30 1.528 -5.495 8.211 1.00 0.42 H new ATOM 0 HA CYS A 30 0.213 -4.152 5.914 1.00 0.35 H new ATOM 0 HB2 CYS A 30 2.711 -3.428 7.424 1.00 0.69 H new ATOM 0 HB3 CYS A 30 2.463 -2.966 5.751 1.00 0.69 H new ATOM 481 N GLN A 31 1.561 -5.628 4.378 1.00 0.37 N ATOM 482 CA GLN A 31 2.123 -6.625 3.483 1.00 0.56 C ATOM 483 C GLN A 31 2.585 -5.917 2.215 1.00 0.48 C ATOM 484 O GLN A 31 2.302 -4.731 2.028 1.00 0.37 O ATOM 485 CB GLN A 31 1.067 -7.705 3.208 1.00 0.78 C ATOM 486 CG GLN A 31 0.964 -8.641 4.422 1.00 1.04 C ATOM 487 CD GLN A 31 -0.313 -9.468 4.418 1.00 1.10 C ATOM 488 OE1 GLN A 31 -1.098 -9.402 5.354 1.00 2.67 O ATOM 489 NE2 GLN A 31 -0.533 -10.264 3.376 1.00 1.70 N ATOM 0 H GLN A 31 0.883 -5.019 3.921 1.00 0.37 H new ATOM 0 HA GLN A 31 2.985 -7.125 3.925 1.00 0.56 H new ATOM 0 HB2 GLN A 31 0.101 -7.242 3.009 1.00 0.78 H new ATOM 0 HB3 GLN A 31 1.336 -8.274 2.318 1.00 0.78 H new ATOM 0 HG2 GLN A 31 1.825 -9.309 4.435 1.00 1.04 H new ATOM 0 HG3 GLN A 31 1.006 -8.049 5.337 1.00 1.04 H new ATOM 0 HE21 GLN A 31 0.139 -10.298 2.610 1.00 1.70 H new ATOM 0 HE22 GLN A 31 -1.374 -10.840 3.343 1.00 1.70 H new ATOM 498 N THR A 32 3.328 -6.636 1.373 1.00 0.64 N ATOM 499 CA THR A 32 3.840 -6.119 0.120 1.00 0.51 C ATOM 500 C THR A 32 2.732 -6.170 -0.940 1.00 0.54 C ATOM 501 O THR A 32 1.736 -6.875 -0.773 1.00 0.68 O ATOM 502 CB THR A 32 5.069 -6.944 -0.294 1.00 0.42 C ATOM 503 OG1 THR A 32 4.697 -8.300 -0.436 1.00 0.50 O ATOM 504 CG2 THR A 32 6.158 -6.885 0.778 1.00 0.61 C ATOM 0 H THR A 32 3.590 -7.605 1.552 1.00 0.64 H new ATOM 0 HA THR A 32 4.150 -5.079 0.227 1.00 0.51 H new ATOM 0 HB THR A 32 5.446 -6.531 -1.230 1.00 0.42 H new ATOM 0 HG1 THR A 32 5.479 -8.828 -0.702 1.00 0.50 H new ATOM 0 HG21 THR A 32 7.015 -7.477 0.459 1.00 0.61 H new ATOM 0 HG22 THR A 32 6.467 -5.850 0.926 1.00 0.61 H new ATOM 0 HG23 THR A 32 5.769 -7.285 1.714 1.00 0.61 H new ATOM 512 N PHE A 33 2.904 -5.438 -2.041 1.00 0.47 N ATOM 513 CA PHE A 33 2.104 -5.569 -3.248 1.00 0.51 C ATOM 514 C PHE A 33 2.893 -4.971 -4.415 1.00 0.41 C ATOM 515 O PHE A 33 3.923 -4.335 -4.188 1.00 0.35 O ATOM 516 CB PHE A 33 0.723 -4.916 -3.072 1.00 0.61 C ATOM 517 CG PHE A 33 0.672 -3.406 -3.229 1.00 0.47 C ATOM 518 CD1 PHE A 33 1.171 -2.560 -2.223 1.00 0.45 C ATOM 519 CD2 PHE A 33 0.046 -2.846 -4.357 1.00 0.44 C ATOM 520 CE1 PHE A 33 1.024 -1.166 -2.340 1.00 0.41 C ATOM 521 CE2 PHE A 33 -0.104 -1.454 -4.473 1.00 0.34 C ATOM 522 CZ PHE A 33 0.378 -0.612 -3.457 1.00 0.34 C ATOM 0 H PHE A 33 3.624 -4.720 -2.115 1.00 0.47 H new ATOM 0 HA PHE A 33 1.909 -6.620 -3.459 1.00 0.51 H new ATOM 0 HB2 PHE A 33 0.039 -5.359 -3.796 1.00 0.61 H new ATOM 0 HB3 PHE A 33 0.347 -5.171 -2.081 1.00 0.61 H new ATOM 0 HD1 PHE A 33 1.667 -2.980 -1.361 1.00 0.45 H new ATOM 0 HD2 PHE A 33 -0.322 -3.491 -5.141 1.00 0.44 H new ATOM 0 HE1 PHE A 33 1.410 -0.518 -1.567 1.00 0.41 H new ATOM 0 HE2 PHE A 33 -0.589 -1.032 -5.341 1.00 0.34 H new ATOM 0 HZ PHE A 33 0.252 0.458 -3.535 1.00 0.34 H new ATOM 532 N VAL A 34 2.436 -5.176 -5.653 1.00 0.48 N ATOM 533 CA VAL A 34 3.000 -4.515 -6.823 1.00 0.44 C ATOM 534 C VAL A 34 2.196 -3.243 -7.064 1.00 0.40 C ATOM 535 O VAL A 34 0.977 -3.322 -7.173 1.00 0.52 O ATOM 536 CB VAL A 34 2.907 -5.423 -8.061 1.00 0.54 C ATOM 537 CG1 VAL A 34 3.445 -4.665 -9.284 1.00 0.52 C ATOM 538 CG2 VAL A 34 3.712 -6.716 -7.874 1.00 0.67 C ATOM 0 H VAL A 34 1.664 -5.806 -5.868 1.00 0.48 H new ATOM 0 HA VAL A 34 4.052 -4.289 -6.650 1.00 0.44 H new ATOM 0 HB VAL A 34 1.861 -5.693 -8.207 1.00 0.54 H new ATOM 0 HG11 VAL A 34 3.382 -5.304 -10.165 1.00 0.52 H new ATOM 0 HG12 VAL A 34 2.851 -3.765 -9.445 1.00 0.52 H new ATOM 0 HG13 VAL A 34 4.485 -4.387 -9.111 1.00 0.52 H new ATOM 0 HG21 VAL A 34 3.623 -7.333 -8.768 1.00 0.67 H new ATOM 0 HG22 VAL A 34 4.761 -6.471 -7.705 1.00 0.67 H new ATOM 0 HG23 VAL A 34 3.325 -7.265 -7.015 1.00 0.67 H new ATOM 548 N TYR A 35 2.869 -2.102 -7.200 1.00 0.30 N ATOM 549 CA TYR A 35 2.275 -0.827 -7.558 1.00 0.24 C ATOM 550 C TYR A 35 2.771 -0.450 -8.953 1.00 0.28 C ATOM 551 O TYR A 35 3.864 -0.843 -9.350 1.00 0.37 O ATOM 552 CB TYR A 35 2.701 0.200 -6.503 1.00 0.22 C ATOM 553 CG TYR A 35 2.422 1.650 -6.838 1.00 0.23 C ATOM 554 CD1 TYR A 35 1.107 2.146 -6.805 1.00 0.30 C ATOM 555 CD2 TYR A 35 3.484 2.512 -7.171 1.00 0.36 C ATOM 556 CE1 TYR A 35 0.849 3.464 -7.224 1.00 0.33 C ATOM 557 CE2 TYR A 35 3.223 3.832 -7.563 1.00 0.49 C ATOM 558 CZ TYR A 35 1.898 4.263 -7.698 1.00 0.40 C ATOM 559 OH TYR A 35 1.643 5.433 -8.339 1.00 0.55 O ATOM 0 H TYR A 35 3.877 -2.044 -7.058 1.00 0.30 H new ATOM 0 HA TYR A 35 1.186 -0.868 -7.582 1.00 0.24 H new ATOM 0 HB2 TYR A 35 2.197 -0.040 -5.567 1.00 0.22 H new ATOM 0 HB3 TYR A 35 3.771 0.088 -6.326 1.00 0.22 H new ATOM 0 HD1 TYR A 35 0.299 1.518 -6.460 1.00 0.30 H new ATOM 0 HD2 TYR A 35 4.502 2.155 -7.124 1.00 0.36 H new ATOM 0 HE1 TYR A 35 -0.155 3.859 -7.180 1.00 0.33 H new ATOM 0 HE2 TYR A 35 4.039 4.512 -7.760 1.00 0.49 H new ATOM 0 HH TYR A 35 0.773 5.378 -8.787 1.00 0.55 H new ATOM 569 N GLY A 36 1.965 0.294 -9.707 1.00 0.30 N ATOM 570 CA GLY A 36 2.297 0.734 -11.050 1.00 0.42 C ATOM 571 C GLY A 36 3.431 1.753 -11.020 1.00 0.44 C ATOM 572 O GLY A 36 4.598 1.379 -11.059 1.00 0.70 O ATOM 0 H GLY A 36 1.048 0.611 -9.392 1.00 0.30 H new ATOM 0 HA2 GLY A 36 2.588 -0.123 -11.657 1.00 0.42 H new ATOM 0 HA3 GLY A 36 1.418 1.175 -11.521 1.00 0.42 H new ATOM 576 N GLY A 37 3.100 3.045 -10.973 1.00 0.59 N ATOM 577 CA GLY A 37 4.106 4.100 -11.059 1.00 0.77 C ATOM 578 C GLY A 37 3.534 5.427 -11.550 1.00 1.17 C ATOM 579 O GLY A 37 4.162 6.108 -12.355 1.00 2.40 O ATOM 0 H GLY A 37 2.143 3.384 -10.876 1.00 0.59 H new ATOM 0 HA2 GLY A 37 4.557 4.246 -10.078 1.00 0.77 H new ATOM 0 HA3 GLY A 37 4.902 3.782 -11.732 1.00 0.77 H new ATOM 583 N CYS A 38 2.363 5.813 -11.038 1.00 0.61 N ATOM 584 CA CYS A 38 1.750 7.119 -11.246 1.00 0.57 C ATOM 585 C CYS A 38 0.479 7.216 -10.416 1.00 0.53 C ATOM 586 O CYS A 38 -0.170 6.207 -10.138 1.00 0.57 O ATOM 587 CB CYS A 38 1.425 7.443 -12.710 1.00 0.73 C ATOM 588 SG CYS A 38 0.428 6.261 -13.654 1.00 1.21 S ATOM 0 H CYS A 38 1.799 5.201 -10.448 1.00 0.61 H new ATOM 0 HA CYS A 38 2.491 7.854 -10.932 1.00 0.57 H new ATOM 0 HB2 CYS A 38 0.909 8.403 -12.731 1.00 0.73 H new ATOM 0 HB3 CYS A 38 2.369 7.577 -13.238 1.00 0.73 H new ATOM 593 N ARG A 39 0.152 8.439 -9.984 1.00 0.72 N ATOM 594 CA ARG A 39 -0.997 8.743 -9.139 1.00 0.95 C ATOM 595 C ARG A 39 -1.060 7.806 -7.933 1.00 0.87 C ATOM 596 O ARG A 39 -2.097 7.205 -7.653 1.00 0.97 O ATOM 597 CB ARG A 39 -2.293 8.699 -9.960 1.00 1.14 C ATOM 598 CG ARG A 39 -2.298 9.747 -11.087 1.00 1.50 C ATOM 599 CD ARG A 39 -2.318 9.136 -12.500 1.00 2.02 C ATOM 600 NE ARG A 39 -3.611 9.324 -13.186 1.00 2.59 N ATOM 601 CZ ARG A 39 -4.739 8.621 -12.983 1.00 3.14 C ATOM 602 NH1 ARG A 39 -4.786 7.697 -12.018 1.00 4.06 N ATOM 603 NH2 ARG A 39 -5.816 8.843 -13.746 1.00 4.05 N ATOM 0 H ARG A 39 0.699 9.266 -10.223 1.00 0.72 H new ATOM 0 HA ARG A 39 -0.881 9.755 -8.752 1.00 0.95 H new ATOM 0 HB2 ARG A 39 -2.417 7.705 -10.389 1.00 1.14 H new ATOM 0 HB3 ARG A 39 -3.145 8.870 -9.302 1.00 1.14 H new ATOM 0 HG2 ARG A 39 -3.168 10.392 -10.967 1.00 1.50 H new ATOM 0 HG3 ARG A 39 -1.416 10.380 -10.987 1.00 1.50 H new ATOM 0 HD2 ARG A 39 -1.526 9.588 -13.097 1.00 2.02 H new ATOM 0 HD3 ARG A 39 -2.099 8.070 -12.433 1.00 2.02 H new ATOM 0 HE ARG A 39 -3.653 10.064 -13.887 1.00 2.59 H new ATOM 0 HH11 ARG A 39 -3.966 7.525 -11.436 1.00 4.06 H new ATOM 0 HH12 ARG A 39 -5.642 7.164 -11.864 1.00 4.06 H new ATOM 0 HH21 ARG A 39 -5.782 9.547 -14.483 1.00 4.05 H new ATOM 0 HH22 ARG A 39 -6.671 8.308 -13.590 1.00 4.05 H new ATOM 617 N ALA A 40 0.064 7.691 -7.223 1.00 0.79 N ATOM 618 CA ALA A 40 0.137 6.944 -5.983 1.00 0.76 C ATOM 619 C ALA A 40 -0.952 7.427 -5.027 1.00 0.89 C ATOM 620 O ALA A 40 -1.061 8.623 -4.762 1.00 1.29 O ATOM 621 CB ALA A 40 1.529 7.091 -5.373 1.00 0.78 C ATOM 0 H ALA A 40 0.948 8.118 -7.500 1.00 0.79 H new ATOM 0 HA ALA A 40 -0.032 5.885 -6.177 1.00 0.76 H new ATOM 0 HB1 ALA A 40 1.579 6.528 -4.441 1.00 0.78 H new ATOM 0 HB2 ALA A 40 2.274 6.707 -6.070 1.00 0.78 H new ATOM 0 HB3 ALA A 40 1.729 8.144 -5.172 1.00 0.78 H new ATOM 627 N LYS A 41 -1.759 6.494 -4.519 1.00 0.79 N ATOM 628 CA LYS A 41 -2.728 6.781 -3.473 1.00 0.85 C ATOM 629 C LYS A 41 -2.039 6.723 -2.105 1.00 0.65 C ATOM 630 O LYS A 41 -0.827 6.531 -2.028 1.00 0.59 O ATOM 631 CB LYS A 41 -3.886 5.780 -3.550 1.00 1.05 C ATOM 632 CG LYS A 41 -4.508 5.678 -4.944 1.00 1.38 C ATOM 633 CD LYS A 41 -5.194 6.989 -5.354 1.00 1.69 C ATOM 634 CE LYS A 41 -6.627 6.677 -5.793 1.00 1.66 C ATOM 635 NZ LYS A 41 -7.331 7.872 -6.301 1.00 2.52 N ATOM 0 H LYS A 41 -1.755 5.521 -4.824 1.00 0.79 H new ATOM 0 HA LYS A 41 -3.134 7.783 -3.612 1.00 0.85 H new ATOM 0 HB2 LYS A 41 -3.527 4.796 -3.247 1.00 1.05 H new ATOM 0 HB3 LYS A 41 -4.657 6.072 -2.837 1.00 1.05 H new ATOM 0 HG2 LYS A 41 -3.735 5.429 -5.671 1.00 1.38 H new ATOM 0 HG3 LYS A 41 -5.235 4.866 -4.960 1.00 1.38 H new ATOM 0 HD2 LYS A 41 -5.199 7.690 -4.519 1.00 1.69 H new ATOM 0 HD3 LYS A 41 -4.645 7.465 -6.167 1.00 1.69 H new ATOM 0 HE2 LYS A 41 -6.608 5.912 -6.569 1.00 1.66 H new ATOM 0 HE3 LYS A 41 -7.181 6.263 -4.950 1.00 1.66 H new ATOM 0 HZ1 LYS A 41 -8.297 7.611 -6.586 1.00 2.52 H new ATOM 0 HZ2 LYS A 41 -7.374 8.594 -5.553 1.00 2.52 H new ATOM 0 HZ3 LYS A 41 -6.819 8.254 -7.122 1.00 2.52 H new ATOM 649 N ARG A 42 -2.816 6.896 -1.029 1.00 0.62 N ATOM 650 CA ARG A 42 -2.276 6.913 0.337 1.00 0.52 C ATOM 651 C ARG A 42 -1.732 5.531 0.727 1.00 0.69 C ATOM 652 O ARG A 42 -0.609 5.413 1.211 1.00 0.90 O ATOM 653 CB ARG A 42 -3.330 7.372 1.351 1.00 0.50 C ATOM 654 CG ARG A 42 -4.042 8.657 0.908 1.00 0.56 C ATOM 655 CD ARG A 42 -4.553 9.442 2.122 1.00 0.95 C ATOM 656 NE ARG A 42 -3.473 10.210 2.769 1.00 2.58 N ATOM 657 CZ ARG A 42 -3.035 11.421 2.376 1.00 3.86 C ATOM 658 NH1 ARG A 42 -3.583 12.015 1.309 1.00 4.03 N ATOM 659 NH2 ARG A 42 -2.051 12.033 3.044 1.00 5.75 N ATOM 0 H ARG A 42 -3.826 7.027 -1.078 1.00 0.62 H new ATOM 0 HA ARG A 42 -1.455 7.630 0.354 1.00 0.52 H new ATOM 0 HB2 ARG A 42 -4.066 6.580 1.490 1.00 0.50 H new ATOM 0 HB3 ARG A 42 -2.854 7.538 2.317 1.00 0.50 H new ATOM 0 HG2 ARG A 42 -3.357 9.277 0.330 1.00 0.56 H new ATOM 0 HG3 ARG A 42 -4.877 8.408 0.252 1.00 0.56 H new ATOM 0 HD2 ARG A 42 -5.345 10.122 1.809 1.00 0.95 H new ATOM 0 HD3 ARG A 42 -4.991 8.752 2.843 1.00 0.95 H new ATOM 0 HE ARG A 42 -3.021 9.789 3.581 1.00 2.58 H new ATOM 0 HH11 ARG A 42 -4.331 11.550 0.795 1.00 4.03 H new ATOM 0 HH12 ARG A 42 -3.252 12.932 1.010 1.00 4.03 H new ATOM 0 HH21 ARG A 42 -1.628 11.582 3.856 1.00 5.75 H new ATOM 0 HH22 ARG A 42 -1.723 12.950 2.742 1.00 5.75 H new ATOM 673 N ASN A 43 -2.466 4.494 0.317 1.00 0.85 N ATOM 674 CA ASN A 43 -2.078 3.089 0.353 1.00 1.32 C ATOM 675 C ASN A 43 -0.848 2.774 -0.528 1.00 1.40 C ATOM 676 O ASN A 43 -0.941 2.078 -1.532 1.00 1.89 O ATOM 677 CB ASN A 43 -3.277 2.278 -0.152 1.00 1.81 C ATOM 678 CG ASN A 43 -3.174 0.797 0.183 1.00 2.20 C ATOM 679 OD1 ASN A 43 -2.576 0.028 -0.558 1.00 3.67 O ATOM 680 ND2 ASN A 43 -3.752 0.393 1.315 1.00 1.16 N ATOM 0 H ASN A 43 -3.400 4.624 -0.071 1.00 0.85 H new ATOM 0 HA ASN A 43 -1.799 2.834 1.375 1.00 1.32 H new ATOM 0 HB2 ASN A 43 -4.191 2.681 0.284 1.00 1.81 H new ATOM 0 HB3 ASN A 43 -3.360 2.396 -1.232 1.00 1.81 H new ATOM 0 HD21 ASN A 43 -3.705 -0.588 1.590 1.00 1.16 H new ATOM 0 HD22 ASN A 43 -4.241 1.065 1.906 1.00 1.16 H new ATOM 687 N ASN A 44 0.353 3.250 -0.123 1.00 0.95 N ATOM 688 CA ASN A 44 1.571 3.000 -0.905 1.00 0.93 C ATOM 689 C ASN A 44 2.875 3.330 -0.160 1.00 0.93 C ATOM 690 O ASN A 44 3.455 4.396 -0.371 1.00 1.22 O ATOM 691 CB ASN A 44 1.504 3.791 -2.229 1.00 0.94 C ATOM 692 CG ASN A 44 2.476 3.227 -3.256 1.00 1.76 C ATOM 693 OD1 ASN A 44 2.645 2.019 -3.348 1.00 2.87 O ATOM 694 ND2 ASN A 44 3.120 4.069 -4.061 1.00 2.11 N ATOM 0 H ASN A 44 0.497 3.798 0.725 1.00 0.95 H new ATOM 0 HA ASN A 44 1.600 1.927 -1.095 1.00 0.93 H new ATOM 0 HB2 ASN A 44 0.490 3.755 -2.626 1.00 0.94 H new ATOM 0 HB3 ASN A 44 1.736 4.839 -2.042 1.00 0.94 H new ATOM 0 HD21 ASN A 44 3.764 3.709 -4.766 1.00 2.11 H new ATOM 0 HD22 ASN A 44 2.970 5.074 -3.973 1.00 2.11 H new ATOM 701 N PHE A 45 3.373 2.419 0.685 1.00 0.67 N ATOM 702 CA PHE A 45 4.513 2.711 1.564 1.00 0.63 C ATOM 703 C PHE A 45 5.830 2.226 0.950 1.00 0.79 C ATOM 704 O PHE A 45 5.862 1.830 -0.214 1.00 1.19 O ATOM 705 CB PHE A 45 4.242 2.154 2.967 1.00 0.63 C ATOM 706 CG PHE A 45 2.947 2.668 3.572 1.00 0.64 C ATOM 707 CD1 PHE A 45 1.737 2.024 3.270 1.00 0.98 C ATOM 708 CD2 PHE A 45 2.938 3.803 4.400 1.00 0.45 C ATOM 709 CE1 PHE A 45 0.529 2.462 3.833 1.00 1.00 C ATOM 710 CE2 PHE A 45 1.730 4.247 4.965 1.00 0.47 C ATOM 711 CZ PHE A 45 0.532 3.550 4.714 1.00 0.60 C ATOM 0 H PHE A 45 3.004 1.473 0.779 1.00 0.67 H new ATOM 0 HA PHE A 45 4.627 3.790 1.668 1.00 0.63 H new ATOM 0 HB2 PHE A 45 4.207 1.066 2.919 1.00 0.63 H new ATOM 0 HB3 PHE A 45 5.072 2.417 3.623 1.00 0.63 H new ATOM 0 HD1 PHE A 45 1.736 1.180 2.596 1.00 0.98 H new ATOM 0 HD2 PHE A 45 3.857 4.333 4.602 1.00 0.45 H new ATOM 0 HE1 PHE A 45 -0.397 1.963 3.588 1.00 1.00 H new ATOM 0 HE2 PHE A 45 1.720 5.125 5.593 1.00 0.47 H new ATOM 0 HZ PHE A 45 -0.383 3.854 5.200 1.00 0.60 H new ATOM 721 N LYS A 46 6.938 2.315 1.694 1.00 0.58 N ATOM 722 CA LYS A 46 8.268 1.927 1.220 1.00 0.74 C ATOM 723 C LYS A 46 8.786 0.662 1.914 1.00 0.71 C ATOM 724 O LYS A 46 9.705 0.016 1.415 1.00 0.89 O ATOM 725 CB LYS A 46 9.265 3.045 1.536 1.00 0.81 C ATOM 726 CG LYS A 46 8.858 4.445 1.049 1.00 1.65 C ATOM 727 CD LYS A 46 9.954 5.011 0.126 1.00 1.71 C ATOM 728 CE LYS A 46 9.876 6.529 -0.088 1.00 3.00 C ATOM 729 NZ LYS A 46 10.105 7.274 1.167 1.00 4.07 N ATOM 0 H LYS A 46 6.935 2.663 2.653 1.00 0.58 H new ATOM 0 HA LYS A 46 8.180 1.742 0.149 1.00 0.74 H new ATOM 0 HB2 LYS A 46 9.413 3.083 2.615 1.00 0.81 H new ATOM 0 HB3 LYS A 46 10.226 2.789 1.091 1.00 0.81 H new ATOM 0 HG2 LYS A 46 7.909 4.393 0.515 1.00 1.65 H new ATOM 0 HG3 LYS A 46 8.708 5.108 1.901 1.00 1.65 H new ATOM 0 HD2 LYS A 46 10.929 4.764 0.546 1.00 1.71 H new ATOM 0 HD3 LYS A 46 9.889 4.515 -0.843 1.00 1.71 H new ATOM 0 HE2 LYS A 46 10.616 6.830 -0.829 1.00 3.00 H new ATOM 0 HE3 LYS A 46 8.897 6.789 -0.491 1.00 3.00 H new ATOM 0 HZ1 LYS A 46 10.280 8.276 0.949 1.00 4.07 H new ATOM 0 HZ2 LYS A 46 9.266 7.194 1.776 1.00 4.07 H new ATOM 0 HZ3 LYS A 46 10.930 6.878 1.660 1.00 4.07 H new ATOM 743 N SER A 47 8.233 0.343 3.082 1.00 0.59 N ATOM 744 CA SER A 47 8.583 -0.790 3.922 1.00 0.64 C ATOM 745 C SER A 47 7.376 -1.079 4.809 1.00 0.63 C ATOM 746 O SER A 47 6.423 -0.296 4.814 1.00 0.72 O ATOM 747 CB SER A 47 9.799 -0.426 4.780 1.00 0.63 C ATOM 748 OG SER A 47 9.446 0.629 5.652 1.00 0.62 O ATOM 0 H SER A 47 7.484 0.905 3.488 1.00 0.59 H new ATOM 0 HA SER A 47 8.835 -1.667 3.325 1.00 0.64 H new ATOM 0 HB2 SER A 47 10.130 -1.293 5.352 1.00 0.63 H new ATOM 0 HB3 SER A 47 10.632 -0.127 4.145 1.00 0.63 H new ATOM 0 HG SER A 47 10.258 1.078 5.968 1.00 0.62 H new ATOM 754 N ALA A 48 7.425 -2.153 5.604 1.00 0.60 N ATOM 755 CA ALA A 48 6.369 -2.397 6.576 1.00 0.61 C ATOM 756 C ALA A 48 6.466 -1.452 7.773 1.00 0.60 C ATOM 757 O ALA A 48 5.429 -1.065 8.294 1.00 0.65 O ATOM 758 CB ALA A 48 6.293 -3.869 7.001 1.00 0.55 C ATOM 0 H ALA A 48 8.170 -2.850 5.591 1.00 0.60 H new ATOM 0 HA ALA A 48 5.426 -2.176 6.075 1.00 0.61 H new ATOM 0 HB1 ALA A 48 5.490 -3.997 7.726 1.00 0.55 H new ATOM 0 HB2 ALA A 48 6.096 -4.490 6.127 1.00 0.55 H new ATOM 0 HB3 ALA A 48 7.240 -4.167 7.452 1.00 0.55 H new ATOM 764 N GLU A 49 7.668 -1.064 8.222 1.00 0.59 N ATOM 765 CA GLU A 49 7.791 -0.223 9.412 1.00 0.53 C ATOM 766 C GLU A 49 7.002 1.088 9.296 1.00 0.47 C ATOM 767 O GLU A 49 6.241 1.427 10.205 1.00 0.41 O ATOM 768 CB GLU A 49 9.257 -0.002 9.813 1.00 0.73 C ATOM 769 CG GLU A 49 10.210 0.393 8.675 1.00 1.99 C ATOM 770 CD GLU A 49 11.641 0.581 9.184 1.00 2.27 C ATOM 771 OE1 GLU A 49 11.935 0.023 10.264 1.00 2.01 O ATOM 772 OE2 GLU A 49 12.414 1.267 8.482 1.00 3.74 O ATOM 0 H GLU A 49 8.554 -1.316 7.784 1.00 0.59 H new ATOM 0 HA GLU A 49 7.327 -0.774 10.230 1.00 0.53 H new ATOM 0 HB2 GLU A 49 9.292 0.775 10.577 1.00 0.73 H new ATOM 0 HB3 GLU A 49 9.630 -0.917 10.273 1.00 0.73 H new ATOM 0 HG2 GLU A 49 10.195 -0.376 7.903 1.00 1.99 H new ATOM 0 HG3 GLU A 49 9.863 1.317 8.212 1.00 1.99 H new ATOM 779 N ASP A 50 7.147 1.803 8.175 1.00 0.54 N ATOM 780 CA ASP A 50 6.395 3.025 7.916 1.00 0.56 C ATOM 781 C ASP A 50 4.907 2.706 8.010 1.00 0.42 C ATOM 782 O ASP A 50 4.162 3.307 8.784 1.00 0.52 O ATOM 783 CB ASP A 50 6.673 3.554 6.491 1.00 0.79 C ATOM 784 CG ASP A 50 7.923 4.409 6.326 1.00 1.24 C ATOM 785 OD1 ASP A 50 8.440 4.895 7.353 1.00 2.46 O ATOM 786 OD2 ASP A 50 8.302 4.598 5.147 1.00 2.23 O ATOM 0 H ASP A 50 7.790 1.547 7.425 1.00 0.54 H new ATOM 0 HA ASP A 50 6.694 3.778 8.645 1.00 0.56 H new ATOM 0 HB2 ASP A 50 6.749 2.701 5.817 1.00 0.79 H new ATOM 0 HB3 ASP A 50 5.812 4.139 6.168 1.00 0.79 H new ATOM 791 N CYS A 51 4.484 1.752 7.181 1.00 0.35 N ATOM 792 CA CYS A 51 3.099 1.339 7.037 1.00 0.32 C ATOM 793 C CYS A 51 2.449 1.001 8.380 1.00 0.39 C ATOM 794 O CYS A 51 1.377 1.508 8.713 1.00 0.56 O ATOM 795 CB CYS A 51 3.057 0.162 6.068 1.00 0.53 C ATOM 796 SG CYS A 51 1.391 -0.402 5.710 1.00 0.99 S ATOM 0 H CYS A 51 5.120 1.233 6.575 1.00 0.35 H new ATOM 0 HA CYS A 51 2.513 2.167 6.638 1.00 0.32 H new ATOM 0 HB2 CYS A 51 3.544 0.450 5.136 1.00 0.53 H new ATOM 0 HB3 CYS A 51 3.631 -0.665 6.486 1.00 0.53 H new ATOM 801 N MET A 52 3.111 0.166 9.177 1.00 0.45 N ATOM 802 CA MET A 52 2.652 -0.182 10.503 1.00 0.66 C ATOM 803 C MET A 52 2.644 1.042 11.408 1.00 0.73 C ATOM 804 O MET A 52 1.619 1.271 12.046 1.00 0.95 O ATOM 805 CB MET A 52 3.489 -1.331 11.070 1.00 0.83 C ATOM 806 CG MET A 52 3.248 -2.627 10.279 1.00 1.64 C ATOM 807 SD MET A 52 3.114 -4.131 11.271 1.00 2.03 S ATOM 808 CE MET A 52 1.555 -3.870 12.152 1.00 1.67 C ATOM 0 H MET A 52 3.986 -0.287 8.912 1.00 0.45 H new ATOM 0 HA MET A 52 1.622 -0.534 10.446 1.00 0.66 H new ATOM 0 HB2 MET A 52 4.546 -1.069 11.033 1.00 0.83 H new ATOM 0 HB3 MET A 52 3.236 -1.488 12.119 1.00 0.83 H new ATOM 0 HG2 MET A 52 2.332 -2.513 9.699 1.00 1.64 H new ATOM 0 HG3 MET A 52 4.063 -2.754 9.567 1.00 1.64 H new ATOM 0 HE1 MET A 52 1.283 -4.780 12.687 1.00 1.67 H new ATOM 0 HE2 MET A 52 1.671 -3.052 12.863 1.00 1.67 H new ATOM 0 HE3 MET A 52 0.771 -3.621 11.437 1.00 1.67 H new ATOM 818 N ARG A 53 3.717 1.845 11.462 1.00 0.67 N ATOM 819 CA ARG A 53 3.711 3.023 12.322 1.00 0.93 C ATOM 820 C ARG A 53 2.523 3.925 11.973 1.00 1.03 C ATOM 821 O ARG A 53 1.880 4.471 12.867 1.00 1.33 O ATOM 822 CB ARG A 53 5.038 3.794 12.232 1.00 1.00 C ATOM 823 CG ARG A 53 5.093 4.905 13.299 1.00 2.02 C ATOM 824 CD ARG A 53 6.316 5.816 13.132 1.00 2.37 C ATOM 825 NE ARG A 53 7.580 5.180 13.549 1.00 2.40 N ATOM 826 CZ ARG A 53 8.093 5.224 14.792 1.00 3.20 C ATOM 827 NH1 ARG A 53 7.330 5.637 15.810 1.00 3.77 N ATOM 828 NH2 ARG A 53 9.362 4.863 15.013 1.00 3.90 N ATOM 0 H ARG A 53 4.577 1.701 10.932 1.00 0.67 H new ATOM 0 HA ARG A 53 3.603 2.690 13.354 1.00 0.93 H new ATOM 0 HB2 ARG A 53 5.874 3.108 12.370 1.00 1.00 H new ATOM 0 HB3 ARG A 53 5.145 4.230 11.239 1.00 1.00 H new ATOM 0 HG2 ARG A 53 4.185 5.506 13.241 1.00 2.02 H new ATOM 0 HG3 ARG A 53 5.113 4.452 14.290 1.00 2.02 H new ATOM 0 HD2 ARG A 53 6.396 6.117 12.087 1.00 2.37 H new ATOM 0 HD3 ARG A 53 6.165 6.725 13.715 1.00 2.37 H new ATOM 0 HE ARG A 53 8.105 4.668 12.841 1.00 2.40 H new ATOM 0 HH11 ARG A 53 6.364 5.917 15.642 1.00 3.77 H new ATOM 0 HH12 ARG A 53 7.715 5.672 16.754 1.00 3.77 H new ATOM 0 HH21 ARG A 53 9.946 4.552 14.237 1.00 3.90 H new ATOM 0 HH22 ARG A 53 9.745 4.899 15.958 1.00 3.90 H new ATOM 842 N THR A 54 2.231 4.070 10.676 1.00 0.78 N ATOM 843 CA THR A 54 1.153 4.913 10.185 1.00 0.74 C ATOM 844 C THR A 54 -0.197 4.469 10.750 1.00 0.75 C ATOM 845 O THR A 54 -1.030 5.317 11.070 1.00 0.78 O ATOM 846 CB THR A 54 1.151 4.919 8.643 1.00 0.75 C ATOM 847 OG1 THR A 54 2.402 5.367 8.160 1.00 0.81 O ATOM 848 CG2 THR A 54 0.053 5.807 8.041 1.00 0.63 C ATOM 0 H THR A 54 2.747 3.596 9.935 1.00 0.78 H new ATOM 0 HA THR A 54 1.321 5.933 10.530 1.00 0.74 H new ATOM 0 HB THR A 54 0.954 3.892 8.336 1.00 0.75 H new ATOM 0 HG1 THR A 54 3.083 4.683 8.331 1.00 0.81 H new ATOM 0 HG21 THR A 54 0.108 5.766 6.953 1.00 0.63 H new ATOM 0 HG22 THR A 54 -0.924 5.451 8.369 1.00 0.63 H new ATOM 0 HG23 THR A 54 0.194 6.836 8.373 1.00 0.63 H new ATOM 856 N CYS A 55 -0.443 3.155 10.832 1.00 0.81 N ATOM 857 CA CYS A 55 -1.763 2.648 11.201 1.00 0.89 C ATOM 858 C CYS A 55 -1.844 2.277 12.678 1.00 1.20 C ATOM 859 O CYS A 55 -2.756 2.716 13.376 1.00 1.98 O ATOM 860 CB CYS A 55 -2.160 1.455 10.334 1.00 1.37 C ATOM 861 SG CYS A 55 -3.958 1.300 10.279 1.00 2.17 S ATOM 0 H CYS A 55 0.252 2.431 10.648 1.00 0.81 H new ATOM 0 HA CYS A 55 -2.469 3.459 11.023 1.00 0.89 H new ATOM 0 HB2 CYS A 55 -1.767 1.582 9.325 1.00 1.37 H new ATOM 0 HB3 CYS A 55 -1.720 0.542 10.735 1.00 1.37 H new ATOM 866 N GLY A 56 -0.895 1.443 13.121 1.00 1.02 N ATOM 867 CA GLY A 56 -0.625 1.070 14.505 1.00 1.42 C ATOM 868 C GLY A 56 -1.840 1.080 15.432 1.00 2.08 C ATOM 869 O GLY A 56 -1.881 1.838 16.399 1.00 3.67 O ATOM 0 H GLY A 56 -0.255 0.983 12.474 1.00 1.02 H new ATOM 0 HA2 GLY A 56 -0.188 0.072 14.516 1.00 1.42 H new ATOM 0 HA3 GLY A 56 0.125 1.751 14.908 1.00 1.42 H new ATOM 873 N GLY A 57 -2.814 0.214 15.135 1.00 1.99 N ATOM 874 CA GLY A 57 -3.981 0.022 15.977 1.00 2.99 C ATOM 875 C GLY A 57 -3.719 -1.073 17.011 1.00 3.61 C ATOM 876 O GLY A 57 -3.398 -0.761 18.154 1.00 4.38 O ATOM 0 H GLY A 57 -2.808 -0.371 14.300 1.00 1.99 H new ATOM 0 HA2 GLY A 57 -4.230 0.955 16.482 1.00 2.99 H new ATOM 0 HA3 GLY A 57 -4.840 -0.247 15.363 1.00 2.99 H new ATOM 880 N ALA A 58 -3.861 -2.338 16.592 1.00 4.36 N ATOM 881 CA ALA A 58 -4.111 -3.449 17.506 1.00 5.74 C ATOM 882 C ALA A 58 -5.348 -3.138 18.357 1.00 6.33 C ATOM 883 O ALA A 58 -6.207 -2.405 17.863 1.00 6.38 O ATOM 884 CB ALA A 58 -2.859 -3.818 18.319 1.00 6.41 C ATOM 0 H ALA A 58 -3.805 -2.614 15.612 1.00 4.36 H new ATOM 0 HA ALA A 58 -4.334 -4.351 16.936 1.00 5.74 H new ATOM 0 HB1 ALA A 58 -3.090 -4.649 18.986 1.00 6.41 H new ATOM 0 HB2 ALA A 58 -2.057 -4.109 17.640 1.00 6.41 H new ATOM 0 HB3 ALA A 58 -2.541 -2.958 18.908 1.00 6.41 H new TER 890 ALA A 58