USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 401 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 45 THR OG1 : rot 161:sc= 1.89 USER MOD Set 1.2: A 47 HIS : no HD1:sc= 0.67 K(o=2.6,f=-2.8!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -148:sc= 1.17 (180deg=-0.564) USER MOD Set 2.2: A 20 TYR OH : rot 162:sc= 1.01 USER MOD Single : A 1 SER N :NH3+ -153:sc= 1.32 (180deg=1.21) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 1.27 (180deg=1.18) USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= 1.3 (180deg=1.17) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -37:sc= 0.765 USER MOD Single : A 25 THR OG1 : rot -53:sc= 0.545 USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 1.91 (180deg=1.13) USER MOD Single : A 29 THR OG1 : rot 83:sc= 1.1 USER MOD Single : A 33 TYR OH : rot -121:sc= 1.22 USER MOD Single : A 39 ASN : amide:sc= -1.52 K(o=-1.5,f=-5.5!) USER MOD Single : A 41 ASN : amide:sc= -0.701 K(o=-0.7,f=-6!) USER MOD Single : A 42 ASN : amide:sc= 0.00213 K(o=0.0021,f=-8.2!) USER MOD Single : A 48 GLN : amide:sc= 0.675 K(o=0.67,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.341 -0.836 5.981 1.00 3.52 N ATOM 2 CA SER A 1 -11.648 -0.867 4.541 1.00 2.35 C ATOM 3 C SER A 1 -10.391 -0.464 3.801 1.00 1.54 C ATOM 4 O SER A 1 -9.746 0.509 4.185 1.00 1.64 O ATOM 5 CB SER A 1 -12.800 0.056 4.117 1.00 2.69 C ATOM 6 OG SER A 1 -12.872 0.115 2.705 1.00 2.71 O ATOM 0 H1 SER A 1 -11.960 -1.505 6.482 1.00 3.52 H new ATOM 0 H2 SER A 1 -10.348 -1.105 6.130 1.00 3.52 H new ATOM 0 H3 SER A 1 -11.498 0.124 6.349 1.00 3.52 H new ATOM 0 HA SER A 1 -11.977 -1.878 4.299 1.00 2.35 H new ATOM 0 HB2 SER A 1 -13.742 -0.313 4.523 1.00 2.69 H new ATOM 0 HB3 SER A 1 -12.646 1.055 4.525 1.00 2.69 H new ATOM 0 HG SER A 1 -13.609 0.703 2.439 1.00 2.71 H new ATOM 14 N ILE A 2 -10.069 -1.192 2.740 1.00 1.03 N ATOM 15 CA ILE A 2 -8.770 -1.144 2.104 1.00 1.12 C ATOM 16 C ILE A 2 -8.461 0.182 1.422 1.00 1.05 C ATOM 17 O ILE A 2 -7.313 0.443 1.064 1.00 1.80 O ATOM 18 CB ILE A 2 -8.639 -2.341 1.151 1.00 1.27 C ATOM 19 CG1 ILE A 2 -9.362 -2.161 -0.197 1.00 1.23 C ATOM 20 CG2 ILE A 2 -9.079 -3.648 1.831 1.00 1.44 C ATOM 21 CD1 ILE A 2 -10.879 -1.925 -0.154 1.00 2.76 C ATOM 0 H ILE A 2 -10.717 -1.841 2.294 1.00 1.03 H new ATOM 0 HA ILE A 2 -8.013 -1.216 2.885 1.00 1.12 H new ATOM 0 HB ILE A 2 -7.577 -2.400 0.914 1.00 1.27 H new ATOM 0 HG12 ILE A 2 -8.904 -1.319 -0.716 1.00 1.23 H new ATOM 0 HG13 ILE A 2 -9.175 -3.048 -0.802 1.00 1.23 H new ATOM 0 HG21 ILE A 2 -8.974 -4.476 1.130 1.00 1.44 H new ATOM 0 HG22 ILE A 2 -8.454 -3.831 2.705 1.00 1.44 H new ATOM 0 HG23 ILE A 2 -10.121 -3.564 2.141 1.00 1.44 H new ATOM 0 HD11 ILE A 2 -11.259 -1.815 -1.170 1.00 2.76 H new ATOM 0 HD12 ILE A 2 -11.366 -2.774 0.326 1.00 2.76 H new ATOM 0 HD13 ILE A 2 -11.090 -1.018 0.412 1.00 2.76 H new ATOM 33 N CYS A 3 -9.482 1.018 1.248 1.00 0.66 N ATOM 34 CA CYS A 3 -9.323 2.351 0.679 1.00 0.81 C ATOM 35 C CYS A 3 -9.219 3.414 1.768 1.00 0.91 C ATOM 36 O CYS A 3 -8.873 4.556 1.483 1.00 1.39 O ATOM 37 CB CYS A 3 -10.479 2.649 -0.275 1.00 0.93 C ATOM 38 SG CYS A 3 -10.779 1.375 -1.529 1.00 1.49 S ATOM 0 H CYS A 3 -10.444 0.788 1.498 1.00 0.66 H new ATOM 0 HA CYS A 3 -8.389 2.377 0.117 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -11.389 2.784 0.310 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -10.281 3.595 -0.779 1.00 0.93 H new ATOM 43 N SER A 4 -9.540 3.045 3.009 1.00 0.74 N ATOM 44 CA SER A 4 -9.464 3.924 4.167 1.00 0.89 C ATOM 45 C SER A 4 -8.176 3.617 4.934 1.00 0.86 C ATOM 46 O SER A 4 -7.534 4.516 5.470 1.00 0.88 O ATOM 47 CB SER A 4 -10.686 3.656 5.048 1.00 1.12 C ATOM 48 OG SER A 4 -11.669 4.652 4.864 1.00 1.54 O ATOM 0 H SER A 4 -9.866 2.106 3.237 1.00 0.74 H new ATOM 0 HA SER A 4 -9.454 4.972 3.866 1.00 0.89 H new ATOM 0 HB2 SER A 4 -11.104 2.678 4.809 1.00 1.12 H new ATOM 0 HB3 SER A 4 -10.385 3.626 6.095 1.00 1.12 H new ATOM 0 HG SER A 4 -12.441 4.459 5.436 1.00 1.54 H new ATOM 54 N GLU A 5 -7.810 2.334 4.996 1.00 0.94 N ATOM 55 CA GLU A 5 -6.540 1.898 5.549 1.00 0.96 C ATOM 56 C GLU A 5 -5.445 2.579 4.718 1.00 1.08 C ATOM 57 O GLU A 5 -5.572 2.572 3.498 1.00 1.32 O ATOM 58 CB GLU A 5 -6.459 0.369 5.422 1.00 1.16 C ATOM 59 CG GLU A 5 -7.436 -0.364 6.353 1.00 1.29 C ATOM 60 CD GLU A 5 -7.804 -1.741 5.811 1.00 2.69 C ATOM 61 OE1 GLU A 5 -6.882 -2.445 5.338 1.00 3.19 O ATOM 62 OE2 GLU A 5 -9.021 -2.042 5.853 1.00 4.11 O ATOM 0 H GLU A 5 -8.395 1.569 4.660 1.00 0.94 H new ATOM 0 HA GLU A 5 -6.427 2.161 6.601 1.00 0.96 H new ATOM 0 HB2 GLU A 5 -6.666 0.084 4.390 1.00 1.16 H new ATOM 0 HB3 GLU A 5 -5.442 0.045 5.644 1.00 1.16 H new ATOM 0 HG2 GLU A 5 -6.988 -0.469 7.341 1.00 1.29 H new ATOM 0 HG3 GLU A 5 -8.340 0.233 6.475 1.00 1.29 H new ATOM 69 N PRO A 6 -4.422 3.200 5.322 1.00 1.09 N ATOM 70 CA PRO A 6 -3.368 3.877 4.581 1.00 1.25 C ATOM 71 C PRO A 6 -2.114 3.001 4.465 1.00 1.06 C ATOM 72 O PRO A 6 -2.003 1.941 5.094 1.00 0.97 O ATOM 73 CB PRO A 6 -3.070 5.113 5.433 1.00 1.42 C ATOM 74 CG PRO A 6 -3.208 4.564 6.855 1.00 1.24 C ATOM 75 CD PRO A 6 -4.364 3.566 6.729 1.00 1.05 C ATOM 0 HA PRO A 6 -3.665 4.113 3.559 1.00 1.25 H new ATOM 0 HB2 PRO A 6 -2.072 5.507 5.244 1.00 1.42 H new ATOM 0 HB3 PRO A 6 -3.774 5.922 5.238 1.00 1.42 H new ATOM 0 HG2 PRO A 6 -2.291 4.079 7.191 1.00 1.24 H new ATOM 0 HG3 PRO A 6 -3.433 5.353 7.572 1.00 1.24 H new ATOM 0 HD2 PRO A 6 -4.193 2.689 7.354 1.00 1.05 H new ATOM 0 HD3 PRO A 6 -5.303 4.013 7.056 1.00 1.05 H new ATOM 83 N LYS A 7 -1.124 3.508 3.721 1.00 1.10 N ATOM 84 CA LYS A 7 0.259 3.154 3.932 1.00 0.75 C ATOM 85 C LYS A 7 0.673 3.256 5.385 1.00 0.71 C ATOM 86 O LYS A 7 0.346 4.182 6.123 1.00 0.99 O ATOM 87 CB LYS A 7 1.172 3.948 2.987 1.00 0.88 C ATOM 88 CG LYS A 7 2.587 4.280 3.457 1.00 0.82 C ATOM 89 CD LYS A 7 2.603 5.758 3.907 1.00 1.86 C ATOM 90 CE LYS A 7 2.301 6.771 2.776 1.00 2.18 C ATOM 91 NZ LYS A 7 1.014 7.519 2.886 1.00 2.93 N ATOM 0 H LYS A 7 -1.272 4.172 2.961 1.00 1.10 H new ATOM 0 HA LYS A 7 0.374 2.100 3.681 1.00 0.75 H new ATOM 0 HB2 LYS A 7 1.254 3.388 2.055 1.00 0.88 H new ATOM 0 HB3 LYS A 7 0.671 4.887 2.752 1.00 0.88 H new ATOM 0 HG2 LYS A 7 2.879 3.627 4.280 1.00 0.82 H new ATOM 0 HG3 LYS A 7 3.304 4.118 2.652 1.00 0.82 H new ATOM 0 HD2 LYS A 7 1.871 5.891 4.703 1.00 1.86 H new ATOM 0 HD3 LYS A 7 3.581 5.986 4.332 1.00 1.86 H new ATOM 0 HE2 LYS A 7 3.115 7.495 2.738 1.00 2.18 H new ATOM 0 HE3 LYS A 7 2.306 6.236 1.827 1.00 2.18 H new ATOM 0 HZ1 LYS A 7 0.647 7.721 1.934 1.00 2.93 H new ATOM 0 HZ2 LYS A 7 0.322 6.945 3.409 1.00 2.93 H new ATOM 0 HZ3 LYS A 7 1.174 8.413 3.392 1.00 2.93 H new ATOM 105 N LYS A 8 1.480 2.265 5.718 1.00 0.71 N ATOM 106 CA LYS A 8 2.313 2.121 6.874 1.00 0.95 C ATOM 107 C LYS A 8 3.514 1.342 6.329 1.00 1.12 C ATOM 108 O LYS A 8 3.542 1.023 5.140 1.00 1.75 O ATOM 109 CB LYS A 8 1.504 1.386 7.957 1.00 1.10 C ATOM 110 CG LYS A 8 0.541 0.300 7.467 1.00 1.24 C ATOM 111 CD LYS A 8 1.223 -0.892 6.782 1.00 2.61 C ATOM 112 CE LYS A 8 0.139 -1.644 6.021 1.00 3.60 C ATOM 113 NZ LYS A 8 0.666 -2.765 5.237 1.00 5.02 N ATOM 0 H LYS A 8 1.569 1.454 5.106 1.00 0.71 H new ATOM 0 HA LYS A 8 2.649 3.042 7.351 1.00 0.95 H new ATOM 0 HB2 LYS A 8 2.205 0.931 8.657 1.00 1.10 H new ATOM 0 HB3 LYS A 8 0.930 2.125 8.516 1.00 1.10 H new ATOM 0 HG2 LYS A 8 -0.036 -0.066 8.316 1.00 1.24 H new ATOM 0 HG3 LYS A 8 -0.167 0.748 6.770 1.00 1.24 H new ATOM 0 HD2 LYS A 8 2.006 -0.552 6.104 1.00 2.61 H new ATOM 0 HD3 LYS A 8 1.699 -1.540 7.518 1.00 2.61 H new ATOM 0 HE2 LYS A 8 -0.601 -2.018 6.728 1.00 3.60 H new ATOM 0 HE3 LYS A 8 -0.377 -0.952 5.355 1.00 3.60 H new ATOM 0 HZ1 LYS A 8 -0.075 -3.122 4.600 1.00 5.02 H new ATOM 0 HZ2 LYS A 8 1.480 -2.443 4.675 1.00 5.02 H new ATOM 0 HZ3 LYS A 8 0.967 -3.526 5.879 1.00 5.02 H new ATOM 127 N VAL A 9 4.461 0.978 7.178 1.00 0.79 N ATOM 128 CA VAL A 9 5.382 -0.114 6.885 1.00 0.76 C ATOM 129 C VAL A 9 5.206 -1.152 7.996 1.00 1.25 C ATOM 130 O VAL A 9 4.418 -2.085 7.862 1.00 2.03 O ATOM 131 CB VAL A 9 6.821 0.428 6.731 1.00 0.64 C ATOM 132 CG1 VAL A 9 7.777 -0.685 6.284 1.00 0.78 C ATOM 133 CG2 VAL A 9 6.870 1.572 5.710 1.00 0.92 C ATOM 0 H VAL A 9 4.615 1.425 8.082 1.00 0.79 H new ATOM 0 HA VAL A 9 5.169 -0.599 5.932 1.00 0.76 H new ATOM 0 HB VAL A 9 7.134 0.804 7.705 1.00 0.64 H new ATOM 0 HG11 VAL A 9 8.784 -0.281 6.182 1.00 0.78 H new ATOM 0 HG12 VAL A 9 7.780 -1.482 7.027 1.00 0.78 H new ATOM 0 HG13 VAL A 9 7.448 -1.084 5.325 1.00 0.78 H new ATOM 0 HG21 VAL A 9 7.894 1.936 5.620 1.00 0.92 H new ATOM 0 HG22 VAL A 9 6.527 1.210 4.741 1.00 0.92 H new ATOM 0 HG23 VAL A 9 6.224 2.385 6.043 1.00 0.92 H new ATOM 143 N GLY A 10 5.898 -0.955 9.118 1.00 1.44 N ATOM 144 CA GLY A 10 5.966 -1.883 10.229 1.00 2.01 C ATOM 145 C GLY A 10 7.353 -1.745 10.847 1.00 2.24 C ATOM 146 O GLY A 10 8.222 -1.086 10.271 1.00 2.76 O ATOM 0 H GLY A 10 6.445 -0.109 9.277 1.00 1.44 H new ATOM 0 HA2 GLY A 10 5.193 -1.660 10.965 1.00 2.01 H new ATOM 0 HA3 GLY A 10 5.796 -2.904 9.888 1.00 2.01 H new ATOM 150 N ARG A 11 7.582 -2.365 12.006 1.00 2.48 N ATOM 151 CA ARG A 11 8.892 -2.337 12.653 1.00 2.85 C ATOM 152 C ARG A 11 9.786 -3.380 11.974 1.00 2.43 C ATOM 153 O ARG A 11 10.208 -4.347 12.602 1.00 2.13 O ATOM 154 CB ARG A 11 8.767 -2.583 14.167 1.00 3.72 C ATOM 155 CG ARG A 11 8.110 -1.421 14.933 1.00 4.90 C ATOM 156 CD ARG A 11 6.575 -1.483 14.995 1.00 4.99 C ATOM 157 NE ARG A 11 6.091 -2.676 15.715 1.00 4.65 N ATOM 158 CZ ARG A 11 6.017 -2.809 17.052 1.00 5.41 C ATOM 159 NH1 ARG A 11 6.443 -1.823 17.849 1.00 6.51 N ATOM 160 NH2 ARG A 11 5.516 -3.929 17.586 1.00 5.66 N ATOM 0 H ARG A 11 6.874 -2.894 12.516 1.00 2.48 H new ATOM 0 HA ARG A 11 9.344 -1.351 12.541 1.00 2.85 H new ATOM 0 HB2 ARG A 11 8.185 -3.490 14.331 1.00 3.72 H new ATOM 0 HB3 ARG A 11 9.760 -2.763 14.580 1.00 3.72 H new ATOM 0 HG2 ARG A 11 8.501 -1.406 15.950 1.00 4.90 H new ATOM 0 HG3 ARG A 11 8.404 -0.482 14.465 1.00 4.90 H new ATOM 0 HD2 ARG A 11 6.197 -0.587 15.487 1.00 4.99 H new ATOM 0 HD3 ARG A 11 6.173 -1.485 13.982 1.00 4.99 H new ATOM 0 HE ARG A 11 5.786 -3.469 15.150 1.00 4.65 H new ATOM 0 HH11 ARG A 11 6.825 -0.968 17.444 1.00 6.51 H new ATOM 0 HH12 ARG A 11 6.386 -1.926 18.862 1.00 6.51 H new ATOM 0 HH21 ARG A 11 5.190 -4.682 16.980 1.00 5.66 H new ATOM 0 HH22 ARG A 11 5.460 -4.030 18.599 1.00 5.66 H new ATOM 174 N CYS A 12 10.014 -3.211 10.668 1.00 2.57 N ATOM 175 CA CYS A 12 10.496 -4.264 9.785 1.00 1.94 C ATOM 176 C CYS A 12 11.279 -3.610 8.654 1.00 1.75 C ATOM 177 O CYS A 12 11.090 -2.423 8.374 1.00 2.22 O ATOM 178 CB CYS A 12 9.290 -5.014 9.211 1.00 2.20 C ATOM 179 SG CYS A 12 8.170 -5.735 10.437 1.00 3.09 S ATOM 0 H CYS A 12 9.865 -2.321 10.192 1.00 2.57 H new ATOM 0 HA CYS A 12 11.134 -4.964 10.325 1.00 1.94 H new ATOM 0 HB2 CYS A 12 8.722 -4.328 8.584 1.00 2.20 H new ATOM 0 HB3 CYS A 12 9.654 -5.811 8.563 1.00 2.20 H new ATOM 184 N LYS A 13 12.178 -4.355 8.012 1.00 1.42 N ATOM 185 CA LYS A 13 13.011 -3.872 6.925 1.00 1.64 C ATOM 186 C LYS A 13 13.075 -4.951 5.840 1.00 1.39 C ATOM 187 O LYS A 13 14.048 -5.694 5.770 1.00 2.26 O ATOM 188 CB LYS A 13 14.414 -3.547 7.465 1.00 2.21 C ATOM 189 CG LYS A 13 14.506 -2.380 8.466 1.00 2.70 C ATOM 190 CD LYS A 13 14.817 -1.011 7.834 1.00 3.93 C ATOM 191 CE LYS A 13 13.727 -0.418 6.928 1.00 5.22 C ATOM 192 NZ LYS A 13 12.439 -0.227 7.629 1.00 5.92 N ATOM 0 H LYS A 13 12.347 -5.334 8.243 1.00 1.42 H new ATOM 0 HA LYS A 13 12.592 -2.963 6.494 1.00 1.64 H new ATOM 0 HB2 LYS A 13 14.812 -4.441 7.945 1.00 2.21 H new ATOM 0 HB3 LYS A 13 15.063 -3.324 6.618 1.00 2.21 H new ATOM 0 HG2 LYS A 13 13.563 -2.309 9.007 1.00 2.70 H new ATOM 0 HG3 LYS A 13 15.278 -2.609 9.200 1.00 2.70 H new ATOM 0 HD2 LYS A 13 15.019 -0.301 8.636 1.00 3.93 H new ATOM 0 HD3 LYS A 13 15.734 -1.103 7.252 1.00 3.93 H new ATOM 0 HE2 LYS A 13 14.068 0.541 6.537 1.00 5.22 H new ATOM 0 HE3 LYS A 13 13.575 -1.076 6.072 1.00 5.22 H new ATOM 0 HZ1 LYS A 13 11.917 0.558 7.189 1.00 5.92 H new ATOM 0 HZ2 LYS A 13 11.875 -1.098 7.562 1.00 5.92 H new ATOM 0 HZ3 LYS A 13 12.618 -0.006 8.629 1.00 5.92 H new ATOM 206 N GLY A 14 12.046 -5.026 4.988 1.00 0.89 N ATOM 207 CA GLY A 14 12.076 -5.842 3.783 1.00 0.83 C ATOM 208 C GLY A 14 11.617 -5.014 2.595 1.00 1.06 C ATOM 209 O GLY A 14 10.593 -4.329 2.639 1.00 1.73 O ATOM 0 H GLY A 14 11.171 -4.519 5.121 1.00 0.89 H new ATOM 0 HA2 GLY A 14 13.085 -6.216 3.610 1.00 0.83 H new ATOM 0 HA3 GLY A 14 11.430 -6.712 3.904 1.00 0.83 H new ATOM 213 N TYR A 15 12.401 -5.088 1.529 1.00 0.87 N ATOM 214 CA TYR A 15 12.211 -4.291 0.331 1.00 1.00 C ATOM 215 C TYR A 15 11.170 -4.957 -0.560 1.00 0.93 C ATOM 216 O TYR A 15 11.491 -5.534 -1.595 1.00 1.10 O ATOM 217 CB TYR A 15 13.550 -4.056 -0.377 1.00 1.27 C ATOM 218 CG TYR A 15 13.441 -3.141 -1.584 1.00 1.46 C ATOM 219 CD1 TYR A 15 13.090 -1.789 -1.408 1.00 1.59 C ATOM 220 CD2 TYR A 15 13.568 -3.663 -2.886 1.00 1.58 C ATOM 221 CE1 TYR A 15 12.827 -0.975 -2.523 1.00 1.83 C ATOM 222 CE2 TYR A 15 13.308 -2.847 -4.000 1.00 1.79 C ATOM 223 CZ TYR A 15 12.927 -1.508 -3.819 1.00 1.91 C ATOM 224 OH TYR A 15 12.628 -0.739 -4.903 1.00 2.17 O ATOM 0 H TYR A 15 13.202 -5.717 1.474 1.00 0.87 H new ATOM 0 HA TYR A 15 11.830 -3.304 0.593 1.00 1.00 H new ATOM 0 HB2 TYR A 15 14.257 -3.627 0.333 1.00 1.27 H new ATOM 0 HB3 TYR A 15 13.959 -5.016 -0.693 1.00 1.27 H new ATOM 0 HD1 TYR A 15 13.023 -1.376 -0.412 1.00 1.59 H new ATOM 0 HD2 TYR A 15 13.866 -4.691 -3.028 1.00 1.58 H new ATOM 0 HE1 TYR A 15 12.548 0.059 -2.384 1.00 1.83 H new ATOM 0 HE2 TYR A 15 13.401 -3.251 -4.997 1.00 1.79 H new ATOM 0 HH TYR A 15 12.752 -1.264 -5.721 1.00 2.17 H new ATOM 234 N PHE A 16 9.909 -4.847 -0.146 1.00 0.77 N ATOM 235 CA PHE A 16 8.761 -5.205 -0.965 1.00 0.71 C ATOM 236 C PHE A 16 8.141 -3.911 -1.496 1.00 0.57 C ATOM 237 O PHE A 16 7.255 -3.371 -0.834 1.00 0.53 O ATOM 238 CB PHE A 16 7.749 -6.017 -0.144 1.00 0.68 C ATOM 239 CG PHE A 16 8.303 -7.319 0.402 1.00 0.81 C ATOM 240 CD1 PHE A 16 8.950 -7.343 1.651 1.00 0.77 C ATOM 241 CD2 PHE A 16 8.213 -8.498 -0.361 1.00 1.12 C ATOM 242 CE1 PHE A 16 9.492 -8.544 2.143 1.00 0.88 C ATOM 243 CE2 PHE A 16 8.749 -9.699 0.134 1.00 1.28 C ATOM 244 CZ PHE A 16 9.385 -9.723 1.387 1.00 1.11 C ATOM 0 H PHE A 16 9.657 -4.502 0.780 1.00 0.77 H new ATOM 0 HA PHE A 16 9.068 -5.833 -1.802 1.00 0.71 H new ATOM 0 HB2 PHE A 16 7.397 -5.406 0.688 1.00 0.68 H new ATOM 0 HB3 PHE A 16 6.882 -6.236 -0.768 1.00 0.68 H new ATOM 0 HD1 PHE A 16 9.031 -6.437 2.233 1.00 0.77 H new ATOM 0 HD2 PHE A 16 7.732 -8.480 -1.328 1.00 1.12 H new ATOM 0 HE1 PHE A 16 9.990 -8.560 3.101 1.00 0.88 H new ATOM 0 HE2 PHE A 16 8.672 -10.605 -0.449 1.00 1.28 H new ATOM 0 HZ PHE A 16 9.791 -10.648 1.769 1.00 1.11 H new ATOM 254 N PRO A 17 8.594 -3.371 -2.640 1.00 0.55 N ATOM 255 CA PRO A 17 7.940 -2.228 -3.249 1.00 0.51 C ATOM 256 C PRO A 17 6.535 -2.658 -3.676 1.00 0.49 C ATOM 257 O PRO A 17 6.380 -3.605 -4.443 1.00 0.60 O ATOM 258 CB PRO A 17 8.822 -1.821 -4.432 1.00 0.61 C ATOM 259 CG PRO A 17 9.514 -3.126 -4.822 1.00 0.67 C ATOM 260 CD PRO A 17 9.679 -3.848 -3.484 1.00 0.66 C ATOM 0 HA PRO A 17 7.825 -1.376 -2.579 1.00 0.51 H new ATOM 0 HB2 PRO A 17 8.231 -1.418 -5.254 1.00 0.61 H new ATOM 0 HB3 PRO A 17 9.542 -1.053 -4.151 1.00 0.61 H new ATOM 0 HG2 PRO A 17 8.913 -3.707 -5.522 1.00 0.67 H new ATOM 0 HG3 PRO A 17 10.475 -2.944 -5.302 1.00 0.67 H new ATOM 0 HD2 PRO A 17 9.627 -4.929 -3.614 1.00 0.66 H new ATOM 0 HD3 PRO A 17 10.648 -3.627 -3.037 1.00 0.66 H new ATOM 268 N ARG A 18 5.517 -1.985 -3.145 1.00 0.43 N ATOM 269 CA ARG A 18 4.116 -2.211 -3.448 1.00 0.47 C ATOM 270 C ARG A 18 3.493 -0.863 -3.806 1.00 0.45 C ATOM 271 O ARG A 18 4.147 0.175 -3.728 1.00 0.41 O ATOM 272 CB ARG A 18 3.430 -2.829 -2.218 1.00 0.54 C ATOM 273 CG ARG A 18 3.761 -4.311 -2.001 1.00 0.63 C ATOM 274 CD ARG A 18 3.016 -5.098 -3.084 1.00 0.63 C ATOM 275 NE ARG A 18 2.723 -6.487 -2.731 1.00 1.48 N ATOM 276 CZ ARG A 18 1.495 -6.901 -2.390 1.00 2.78 C ATOM 277 NH1 ARG A 18 0.705 -6.050 -1.742 1.00 3.69 N ATOM 278 NH2 ARG A 18 1.048 -8.114 -2.714 1.00 3.86 N ATOM 0 H ARG A 18 5.657 -1.238 -2.465 1.00 0.43 H new ATOM 0 HA ARG A 18 3.995 -2.899 -4.285 1.00 0.47 H new ATOM 0 HB2 ARG A 18 3.723 -2.268 -1.331 1.00 0.54 H new ATOM 0 HB3 ARG A 18 2.351 -2.719 -2.323 1.00 0.54 H new ATOM 0 HG2 ARG A 18 4.835 -4.481 -2.071 1.00 0.63 H new ATOM 0 HG3 ARG A 18 3.451 -4.634 -1.007 1.00 0.63 H new ATOM 0 HD2 ARG A 18 2.079 -4.588 -3.307 1.00 0.63 H new ATOM 0 HD3 ARG A 18 3.610 -5.086 -3.998 1.00 0.63 H new ATOM 0 HE ARG A 18 3.483 -7.167 -2.745 1.00 1.48 H new ATOM 0 HH11 ARG A 18 1.040 -5.113 -1.519 1.00 3.69 H new ATOM 0 HH12 ARG A 18 -0.236 -6.335 -1.468 1.00 3.69 H new ATOM 0 HH21 ARG A 18 1.646 -8.755 -3.235 1.00 3.86 H new ATOM 0 HH22 ARG A 18 0.108 -8.401 -2.440 1.00 3.86 H new ATOM 292 N PHE A 19 2.215 -0.883 -4.170 1.00 0.52 N ATOM 293 CA PHE A 19 1.363 0.269 -4.366 1.00 0.49 C ATOM 294 C PHE A 19 0.301 0.255 -3.282 1.00 0.50 C ATOM 295 O PHE A 19 -0.022 -0.804 -2.748 1.00 0.53 O ATOM 296 CB PHE A 19 0.695 0.202 -5.740 1.00 0.47 C ATOM 297 CG PHE A 19 1.556 0.752 -6.856 1.00 0.45 C ATOM 298 CD1 PHE A 19 2.593 -0.029 -7.395 1.00 0.50 C ATOM 299 CD2 PHE A 19 1.345 2.061 -7.328 1.00 0.44 C ATOM 300 CE1 PHE A 19 3.382 0.476 -8.443 1.00 0.53 C ATOM 301 CE2 PHE A 19 2.140 2.570 -8.368 1.00 0.47 C ATOM 302 CZ PHE A 19 3.151 1.773 -8.934 1.00 0.51 C ATOM 0 H PHE A 19 1.724 -1.760 -4.345 1.00 0.52 H new ATOM 0 HA PHE A 19 1.953 1.184 -4.314 1.00 0.49 H new ATOM 0 HB2 PHE A 19 0.443 -0.835 -5.963 1.00 0.47 H new ATOM 0 HB3 PHE A 19 -0.242 0.757 -5.707 1.00 0.47 H new ATOM 0 HD1 PHE A 19 2.784 -1.017 -7.004 1.00 0.50 H new ATOM 0 HD2 PHE A 19 0.571 2.674 -6.890 1.00 0.44 H new ATOM 0 HE1 PHE A 19 4.165 -0.132 -8.871 1.00 0.53 H new ATOM 0 HE2 PHE A 19 1.975 3.573 -8.733 1.00 0.47 H new ATOM 0 HZ PHE A 19 3.750 2.157 -9.746 1.00 0.51 H new ATOM 312 N TYR A 20 -0.269 1.414 -2.974 1.00 0.59 N ATOM 313 CA TYR A 20 -1.357 1.509 -2.027 1.00 0.59 C ATOM 314 C TYR A 20 -2.252 2.663 -2.456 1.00 0.39 C ATOM 315 O TYR A 20 -1.778 3.598 -3.106 1.00 0.33 O ATOM 316 CB TYR A 20 -0.802 1.677 -0.611 1.00 0.80 C ATOM 317 CG TYR A 20 -0.105 2.995 -0.350 1.00 0.89 C ATOM 318 CD1 TYR A 20 1.093 3.277 -1.020 1.00 1.00 C ATOM 319 CD2 TYR A 20 -0.765 4.015 0.350 1.00 0.89 C ATOM 320 CE1 TYR A 20 1.600 4.580 -1.042 1.00 1.11 C ATOM 321 CE2 TYR A 20 -0.177 5.284 0.437 1.00 1.02 C ATOM 322 CZ TYR A 20 0.974 5.584 -0.309 1.00 1.13 C ATOM 323 OH TYR A 20 1.507 6.835 -0.335 1.00 1.35 O ATOM 0 H TYR A 20 0.014 2.308 -3.376 1.00 0.59 H new ATOM 0 HA TYR A 20 -1.956 0.598 -2.014 1.00 0.59 H new ATOM 0 HB2 TYR A 20 -1.622 1.570 0.100 1.00 0.80 H new ATOM 0 HB3 TYR A 20 -0.100 0.867 -0.413 1.00 0.80 H new ATOM 0 HD1 TYR A 20 1.627 2.484 -1.522 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -1.719 3.824 0.819 1.00 0.89 H new ATOM 0 HE1 TYR A 20 2.478 4.807 -1.628 1.00 1.11 H new ATOM 0 HE2 TYR A 20 -0.611 6.035 1.081 1.00 1.02 H new ATOM 0 HH TYR A 20 0.838 7.482 -0.028 1.00 1.35 H new ATOM 333 N PHE A 21 -3.542 2.585 -2.117 1.00 0.39 N ATOM 334 CA PHE A 21 -4.430 3.720 -2.283 1.00 0.38 C ATOM 335 C PHE A 21 -4.102 4.677 -1.150 1.00 0.43 C ATOM 336 O PHE A 21 -4.517 4.452 -0.013 1.00 0.50 O ATOM 337 CB PHE A 21 -5.903 3.290 -2.267 1.00 0.45 C ATOM 338 CG PHE A 21 -6.850 4.457 -2.459 1.00 0.48 C ATOM 339 CD1 PHE A 21 -7.137 4.935 -3.751 1.00 0.68 C ATOM 340 CD2 PHE A 21 -7.360 5.134 -1.335 1.00 0.66 C ATOM 341 CE1 PHE A 21 -7.967 6.058 -3.917 1.00 0.92 C ATOM 342 CE2 PHE A 21 -8.184 6.260 -1.501 1.00 0.68 C ATOM 343 CZ PHE A 21 -8.492 6.719 -2.793 1.00 0.77 C ATOM 0 H PHE A 21 -3.984 1.751 -1.730 1.00 0.39 H new ATOM 0 HA PHE A 21 -4.284 4.201 -3.250 1.00 0.38 H new ATOM 0 HB2 PHE A 21 -6.072 2.555 -3.054 1.00 0.45 H new ATOM 0 HB3 PHE A 21 -6.124 2.799 -1.320 1.00 0.45 H new ATOM 0 HD1 PHE A 21 -6.720 4.439 -4.615 1.00 0.68 H new ATOM 0 HD2 PHE A 21 -7.117 4.787 -0.342 1.00 0.66 H new ATOM 0 HE1 PHE A 21 -8.201 6.413 -4.910 1.00 0.92 H new ATOM 0 HE2 PHE A 21 -8.580 6.772 -0.637 1.00 0.68 H new ATOM 0 HZ PHE A 21 -9.132 7.579 -2.922 1.00 0.77 H new ATOM 353 N ASP A 22 -3.321 5.711 -1.445 1.00 0.45 N ATOM 354 CA ASP A 22 -2.966 6.707 -0.464 1.00 0.62 C ATOM 355 C ASP A 22 -4.200 7.550 -0.197 1.00 0.70 C ATOM 356 O ASP A 22 -4.619 8.305 -1.069 1.00 0.68 O ATOM 357 CB ASP A 22 -1.812 7.566 -0.990 1.00 0.63 C ATOM 358 CG ASP A 22 -1.381 8.548 0.077 1.00 0.93 C ATOM 359 OD1 ASP A 22 -2.171 9.497 0.237 1.00 1.35 O ATOM 360 OD2 ASP A 22 -0.313 8.354 0.705 1.00 2.48 O ATOM 0 H ASP A 22 -2.922 5.874 -2.370 1.00 0.45 H new ATOM 0 HA ASP A 22 -2.632 6.242 0.463 1.00 0.62 H new ATOM 0 HB2 ASP A 22 -0.973 6.931 -1.274 1.00 0.63 H new ATOM 0 HB3 ASP A 22 -2.124 8.102 -1.887 1.00 0.63 H new ATOM 365 N SER A 23 -4.789 7.409 0.990 1.00 0.90 N ATOM 366 CA SER A 23 -5.960 8.175 1.385 1.00 1.02 C ATOM 367 C SER A 23 -5.571 9.517 2.016 1.00 1.36 C ATOM 368 O SER A 23 -6.454 10.206 2.526 1.00 1.81 O ATOM 369 CB SER A 23 -6.829 7.344 2.341 1.00 1.10 C ATOM 370 OG SER A 23 -8.062 8.002 2.567 1.00 1.24 O ATOM 0 H SER A 23 -4.463 6.757 1.704 1.00 0.90 H new ATOM 0 HA SER A 23 -6.539 8.401 0.490 1.00 1.02 H new ATOM 0 HB2 SER A 23 -7.007 6.355 1.918 1.00 1.10 H new ATOM 0 HB3 SER A 23 -6.307 7.197 3.286 1.00 1.10 H new ATOM 0 HG SER A 23 -7.913 8.970 2.612 1.00 1.24 H new ATOM 376 N GLU A 24 -4.287 9.893 2.011 1.00 1.25 N ATOM 377 CA GLU A 24 -3.827 11.147 2.576 1.00 1.57 C ATOM 378 C GLU A 24 -3.952 12.190 1.451 1.00 1.54 C ATOM 379 O GLU A 24 -4.482 13.282 1.638 1.00 1.81 O ATOM 380 CB GLU A 24 -2.376 10.927 3.037 1.00 1.71 C ATOM 381 CG GLU A 24 -2.284 10.011 4.275 1.00 2.06 C ATOM 382 CD GLU A 24 -1.119 9.026 4.164 1.00 3.39 C ATOM 383 OE1 GLU A 24 0.047 9.464 4.286 1.00 4.29 O ATOM 384 OE2 GLU A 24 -1.353 7.822 3.897 1.00 4.50 O ATOM 0 H GLU A 24 -3.540 9.325 1.610 1.00 1.25 H new ATOM 0 HA GLU A 24 -4.399 11.493 3.437 1.00 1.57 H new ATOM 0 HB2 GLU A 24 -1.801 10.489 2.221 1.00 1.71 H new ATOM 0 HB3 GLU A 24 -1.921 11.890 3.267 1.00 1.71 H new ATOM 0 HG2 GLU A 24 -2.161 10.620 5.170 1.00 2.06 H new ATOM 0 HG3 GLU A 24 -3.217 9.460 4.390 1.00 2.06 H new ATOM 391 N THR A 25 -3.492 11.800 0.261 1.00 1.27 N ATOM 392 CA THR A 25 -3.559 12.502 -1.013 1.00 1.25 C ATOM 393 C THR A 25 -4.784 12.070 -1.833 1.00 1.14 C ATOM 394 O THR A 25 -5.230 12.812 -2.713 1.00 1.22 O ATOM 395 CB THR A 25 -2.277 12.195 -1.806 1.00 1.22 C ATOM 396 OG1 THR A 25 -2.194 10.815 -2.087 1.00 1.00 O ATOM 397 CG2 THR A 25 -1.014 12.631 -1.057 1.00 1.43 C ATOM 0 H THR A 25 -3.020 10.901 0.160 1.00 1.27 H new ATOM 0 HA THR A 25 -3.650 13.571 -0.819 1.00 1.25 H new ATOM 0 HB THR A 25 -2.335 12.764 -2.734 1.00 1.22 H new ATOM 0 HG1 THR A 25 -2.295 10.305 -1.256 1.00 1.00 H new ATOM 0 HG21 THR A 25 -0.135 12.394 -1.657 1.00 1.43 H new ATOM 0 HG22 THR A 25 -1.051 13.705 -0.876 1.00 1.43 H new ATOM 0 HG23 THR A 25 -0.956 12.105 -0.104 1.00 1.43 H new ATOM 405 N GLY A 26 -5.286 10.849 -1.613 1.00 1.02 N ATOM 406 CA GLY A 26 -6.350 10.236 -2.396 1.00 0.94 C ATOM 407 C GLY A 26 -5.815 9.810 -3.762 1.00 0.87 C ATOM 408 O GLY A 26 -6.252 10.361 -4.774 1.00 1.31 O ATOM 0 H GLY A 26 -4.949 10.248 -0.861 1.00 1.02 H new ATOM 0 HA2 GLY A 26 -6.750 9.371 -1.867 1.00 0.94 H new ATOM 0 HA3 GLY A 26 -7.172 10.941 -2.522 1.00 0.94 H new ATOM 412 N LYS A 27 -4.812 8.925 -3.815 1.00 0.67 N ATOM 413 CA LYS A 27 -4.160 8.522 -5.065 1.00 0.58 C ATOM 414 C LYS A 27 -3.441 7.169 -4.956 1.00 0.43 C ATOM 415 O LYS A 27 -2.861 6.856 -3.921 1.00 0.55 O ATOM 416 CB LYS A 27 -3.229 9.654 -5.543 1.00 0.72 C ATOM 417 CG LYS A 27 -3.793 10.382 -6.779 1.00 1.18 C ATOM 418 CD LYS A 27 -3.295 11.830 -6.937 1.00 1.76 C ATOM 419 CE LYS A 27 -3.640 12.758 -5.758 1.00 2.97 C ATOM 420 NZ LYS A 27 -5.061 12.693 -5.353 1.00 4.09 N ATOM 0 H LYS A 27 -4.429 8.467 -2.988 1.00 0.67 H new ATOM 0 HA LYS A 27 -4.931 8.364 -5.819 1.00 0.58 H new ATOM 0 HB2 LYS A 27 -3.085 10.371 -4.734 1.00 0.72 H new ATOM 0 HB3 LYS A 27 -2.249 9.241 -5.781 1.00 0.72 H new ATOM 0 HG2 LYS A 27 -3.526 9.818 -7.673 1.00 1.18 H new ATOM 0 HG3 LYS A 27 -4.881 10.388 -6.719 1.00 1.18 H new ATOM 0 HD2 LYS A 27 -2.213 11.816 -7.067 1.00 1.76 H new ATOM 0 HD3 LYS A 27 -3.720 12.249 -7.849 1.00 1.76 H new ATOM 0 HE2 LYS A 27 -3.015 12.496 -4.905 1.00 2.97 H new ATOM 0 HE3 LYS A 27 -3.394 13.785 -6.030 1.00 2.97 H new ATOM 0 HZ1 LYS A 27 -5.187 13.191 -4.449 1.00 4.09 H new ATOM 0 HZ2 LYS A 27 -5.651 13.143 -6.082 1.00 4.09 H new ATOM 0 HZ3 LYS A 27 -5.346 11.699 -5.243 1.00 4.09 H new ATOM 434 N CYS A 28 -3.436 6.365 -6.029 1.00 0.34 N ATOM 435 CA CYS A 28 -2.696 5.110 -6.068 1.00 0.26 C ATOM 436 C CYS A 28 -1.212 5.421 -6.202 1.00 0.34 C ATOM 437 O CYS A 28 -0.806 6.057 -7.172 1.00 0.52 O ATOM 438 CB CYS A 28 -3.159 4.215 -7.221 1.00 0.31 C ATOM 439 SG CYS A 28 -4.768 3.427 -6.970 1.00 0.36 S ATOM 0 H CYS A 28 -3.945 6.572 -6.888 1.00 0.34 H new ATOM 0 HA CYS A 28 -2.883 4.564 -5.143 1.00 0.26 H new ATOM 0 HB2 CYS A 28 -3.201 4.812 -8.132 1.00 0.31 H new ATOM 0 HB3 CYS A 28 -2.411 3.439 -7.383 1.00 0.31 H new ATOM 444 N THR A 29 -0.419 4.996 -5.220 1.00 0.33 N ATOM 445 CA THR A 29 0.917 5.523 -4.978 1.00 0.38 C ATOM 446 C THR A 29 1.842 4.377 -4.556 1.00 0.40 C ATOM 447 O THR A 29 1.353 3.446 -3.927 1.00 0.48 O ATOM 448 CB THR A 29 0.756 6.544 -3.844 1.00 0.48 C ATOM 449 OG1 THR A 29 -0.172 7.545 -4.210 1.00 0.58 O ATOM 450 CG2 THR A 29 2.067 7.223 -3.471 1.00 0.49 C ATOM 0 H THR A 29 -0.693 4.266 -4.563 1.00 0.33 H new ATOM 0 HA THR A 29 1.353 5.987 -5.863 1.00 0.38 H new ATOM 0 HB THR A 29 0.401 5.983 -2.980 1.00 0.48 H new ATOM 0 HG1 THR A 29 -1.083 7.223 -4.046 1.00 0.58 H new ATOM 0 HG21 THR A 29 1.892 7.934 -2.664 1.00 0.49 H new ATOM 0 HG22 THR A 29 2.785 6.472 -3.143 1.00 0.49 H new ATOM 0 HG23 THR A 29 2.464 7.750 -4.339 1.00 0.49 H new ATOM 458 N PRO A 30 3.146 4.398 -4.887 1.00 0.37 N ATOM 459 CA PRO A 30 4.101 3.384 -4.450 1.00 0.38 C ATOM 460 C PRO A 30 4.557 3.586 -2.996 1.00 0.45 C ATOM 461 O PRO A 30 4.718 4.720 -2.549 1.00 0.63 O ATOM 462 CB PRO A 30 5.277 3.487 -5.420 1.00 0.41 C ATOM 463 CG PRO A 30 5.247 4.954 -5.851 1.00 0.45 C ATOM 464 CD PRO A 30 3.761 5.300 -5.846 1.00 0.39 C ATOM 0 HA PRO A 30 3.644 2.394 -4.463 1.00 0.38 H new ATOM 0 HB2 PRO A 30 6.220 3.228 -4.939 1.00 0.41 H new ATOM 0 HB3 PRO A 30 5.158 2.815 -6.270 1.00 0.41 H new ATOM 0 HG2 PRO A 30 5.808 5.586 -5.162 1.00 0.45 H new ATOM 0 HG3 PRO A 30 5.687 5.091 -6.839 1.00 0.45 H new ATOM 0 HD2 PRO A 30 3.603 6.340 -5.561 1.00 0.39 H new ATOM 0 HD3 PRO A 30 3.327 5.172 -6.837 1.00 0.39 H new ATOM 472 N PHE A 31 4.800 2.491 -2.265 1.00 0.38 N ATOM 473 CA PHE A 31 5.364 2.476 -0.911 1.00 0.43 C ATOM 474 C PHE A 31 6.199 1.206 -0.754 1.00 0.44 C ATOM 475 O PHE A 31 6.030 0.260 -1.521 1.00 0.43 O ATOM 476 CB PHE A 31 4.262 2.573 0.169 1.00 0.44 C ATOM 477 CG PHE A 31 3.560 1.278 0.560 1.00 0.42 C ATOM 478 CD1 PHE A 31 2.911 0.490 -0.408 1.00 0.65 C ATOM 479 CD2 PHE A 31 3.470 0.911 1.917 1.00 0.52 C ATOM 480 CE1 PHE A 31 2.101 -0.590 -0.016 1.00 0.60 C ATOM 481 CE2 PHE A 31 2.658 -0.168 2.307 1.00 0.62 C ATOM 482 CZ PHE A 31 1.966 -0.916 1.342 1.00 0.48 C ATOM 0 H PHE A 31 4.601 1.554 -2.615 1.00 0.38 H new ATOM 0 HA PHE A 31 5.999 3.350 -0.771 1.00 0.43 H new ATOM 0 HB2 PHE A 31 4.705 3.003 1.067 1.00 0.44 H new ATOM 0 HB3 PHE A 31 3.506 3.276 -0.181 1.00 0.44 H new ATOM 0 HD1 PHE A 31 3.036 0.716 -1.457 1.00 0.65 H new ATOM 0 HD2 PHE A 31 4.027 1.461 2.661 1.00 0.52 H new ATOM 0 HE1 PHE A 31 1.581 -1.171 -0.763 1.00 0.60 H new ATOM 0 HE2 PHE A 31 2.566 -0.422 3.353 1.00 0.62 H new ATOM 0 HZ PHE A 31 1.333 -1.738 1.643 1.00 0.48 H new ATOM 492 N ILE A 32 7.099 1.169 0.230 1.00 0.49 N ATOM 493 CA ILE A 32 7.798 -0.059 0.593 1.00 0.53 C ATOM 494 C ILE A 32 6.955 -0.701 1.689 1.00 0.48 C ATOM 495 O ILE A 32 6.744 -0.099 2.738 1.00 0.47 O ATOM 496 CB ILE A 32 9.253 0.221 1.022 1.00 0.66 C ATOM 497 CG1 ILE A 32 10.183 0.397 -0.194 1.00 0.99 C ATOM 498 CG2 ILE A 32 9.828 -0.945 1.846 1.00 0.77 C ATOM 499 CD1 ILE A 32 9.742 1.473 -1.190 1.00 0.63 C ATOM 0 H ILE A 32 7.360 1.980 0.790 1.00 0.49 H new ATOM 0 HA ILE A 32 7.898 -0.739 -0.253 1.00 0.53 H new ATOM 0 HB ILE A 32 9.215 1.137 1.612 1.00 0.66 H new ATOM 0 HG12 ILE A 32 11.183 0.641 0.164 1.00 0.99 H new ATOM 0 HG13 ILE A 32 10.256 -0.556 -0.719 1.00 0.99 H new ATOM 0 HG21 ILE A 32 10.854 -0.716 2.133 1.00 0.77 H new ATOM 0 HG22 ILE A 32 9.225 -1.090 2.742 1.00 0.77 H new ATOM 0 HG23 ILE A 32 9.813 -1.856 1.247 1.00 0.77 H new ATOM 0 HD11 ILE A 32 10.457 1.524 -2.011 1.00 0.63 H new ATOM 0 HD12 ILE A 32 8.756 1.223 -1.583 1.00 0.63 H new ATOM 0 HD13 ILE A 32 9.698 2.439 -0.687 1.00 0.63 H new ATOM 511 N TYR A 33 6.450 -1.905 1.434 1.00 0.50 N ATOM 512 CA TYR A 33 5.481 -2.549 2.301 1.00 0.65 C ATOM 513 C TYR A 33 6.128 -3.039 3.601 1.00 1.14 C ATOM 514 O TYR A 33 5.532 -2.904 4.666 1.00 2.97 O ATOM 515 CB TYR A 33 4.772 -3.650 1.497 1.00 0.54 C ATOM 516 CG TYR A 33 4.014 -4.696 2.286 1.00 0.69 C ATOM 517 CD1 TYR A 33 3.221 -4.323 3.386 1.00 0.91 C ATOM 518 CD2 TYR A 33 4.120 -6.053 1.927 1.00 0.77 C ATOM 519 CE1 TYR A 33 2.593 -5.312 4.162 1.00 1.14 C ATOM 520 CE2 TYR A 33 3.484 -7.037 2.701 1.00 0.96 C ATOM 521 CZ TYR A 33 2.753 -6.667 3.842 1.00 1.09 C ATOM 522 OH TYR A 33 2.247 -7.617 4.673 1.00 1.37 O ATOM 0 H TYR A 33 6.705 -2.459 0.617 1.00 0.50 H new ATOM 0 HA TYR A 33 4.724 -1.836 2.629 1.00 0.65 H new ATOM 0 HB2 TYR A 33 4.074 -3.172 0.810 1.00 0.54 H new ATOM 0 HB3 TYR A 33 5.519 -4.160 0.889 1.00 0.54 H new ATOM 0 HD1 TYR A 33 3.095 -3.279 3.634 1.00 0.91 H new ATOM 0 HD2 TYR A 33 4.691 -6.338 1.056 1.00 0.77 H new ATOM 0 HE1 TYR A 33 1.985 -5.027 5.008 1.00 1.14 H new ATOM 0 HE2 TYR A 33 3.557 -8.077 2.419 1.00 0.96 H new ATOM 0 HH TYR A 33 2.970 -8.203 4.979 1.00 1.37 H new ATOM 532 N GLY A 34 7.330 -3.617 3.533 1.00 0.79 N ATOM 533 CA GLY A 34 7.996 -4.173 4.708 1.00 0.71 C ATOM 534 C GLY A 34 7.806 -5.687 4.818 1.00 0.74 C ATOM 535 O GLY A 34 8.507 -6.335 5.593 1.00 1.18 O ATOM 0 H GLY A 34 7.863 -3.711 2.669 1.00 0.79 H new ATOM 0 HA2 GLY A 34 9.061 -3.945 4.662 1.00 0.71 H new ATOM 0 HA3 GLY A 34 7.606 -3.693 5.606 1.00 0.71 H new ATOM 539 N GLY A 35 6.853 -6.269 4.080 1.00 0.74 N ATOM 540 CA GLY A 35 6.594 -7.706 4.059 1.00 0.84 C ATOM 541 C GLY A 35 5.691 -8.094 5.225 1.00 0.92 C ATOM 542 O GLY A 35 4.654 -8.735 5.053 1.00 1.62 O ATOM 0 H GLY A 35 6.230 -5.740 3.470 1.00 0.74 H new ATOM 0 HA2 GLY A 35 6.123 -7.985 3.116 1.00 0.84 H new ATOM 0 HA3 GLY A 35 7.534 -8.254 4.120 1.00 0.84 H new ATOM 546 N CYS A 36 6.098 -7.670 6.417 1.00 0.80 N ATOM 547 CA CYS A 36 5.319 -7.751 7.643 1.00 1.00 C ATOM 548 C CYS A 36 4.236 -6.662 7.648 1.00 1.23 C ATOM 549 O CYS A 36 4.158 -5.854 6.726 1.00 1.97 O ATOM 550 CB CYS A 36 6.277 -7.563 8.826 1.00 1.66 C ATOM 551 SG CYS A 36 6.403 -5.846 9.378 1.00 2.99 S ATOM 0 H CYS A 36 7.014 -7.245 6.559 1.00 0.80 H new ATOM 0 HA CYS A 36 4.823 -8.719 7.717 1.00 1.00 H new ATOM 0 HB2 CYS A 36 5.941 -8.181 9.658 1.00 1.66 H new ATOM 0 HB3 CYS A 36 7.267 -7.920 8.543 1.00 1.66 H new ATOM 556 N GLY A 37 3.447 -6.592 8.726 1.00 1.25 N ATOM 557 CA GLY A 37 2.622 -5.425 9.016 1.00 1.72 C ATOM 558 C GLY A 37 1.556 -5.209 7.943 1.00 1.38 C ATOM 559 O GLY A 37 1.407 -4.112 7.403 1.00 2.51 O ATOM 0 H GLY A 37 3.366 -7.340 9.415 1.00 1.25 H new ATOM 0 HA2 GLY A 37 2.142 -5.550 9.987 1.00 1.72 H new ATOM 0 HA3 GLY A 37 3.254 -4.540 9.085 1.00 1.72 H new ATOM 563 N GLY A 38 0.812 -6.260 7.604 1.00 1.20 N ATOM 564 CA GLY A 38 -0.195 -6.200 6.558 1.00 1.87 C ATOM 565 C GLY A 38 -1.424 -5.388 6.971 1.00 1.43 C ATOM 566 O GLY A 38 -1.799 -5.342 8.139 1.00 1.64 O ATOM 0 H GLY A 38 0.894 -7.174 8.049 1.00 1.20 H new ATOM 0 HA2 GLY A 38 0.243 -5.760 5.662 1.00 1.87 H new ATOM 0 HA3 GLY A 38 -0.504 -7.212 6.297 1.00 1.87 H new ATOM 570 N ASN A 39 -2.045 -4.752 5.976 1.00 1.08 N ATOM 571 CA ASN A 39 -3.434 -4.309 5.971 1.00 0.91 C ATOM 572 C ASN A 39 -3.905 -4.522 4.537 1.00 0.82 C ATOM 573 O ASN A 39 -3.115 -4.982 3.707 1.00 0.86 O ATOM 574 CB ASN A 39 -3.632 -2.862 6.465 1.00 0.82 C ATOM 575 CG ASN A 39 -2.936 -1.779 5.639 1.00 0.73 C ATOM 576 OD1 ASN A 39 -2.426 -2.044 4.554 1.00 1.08 O ATOM 577 ND2 ASN A 39 -2.833 -0.566 6.193 1.00 0.65 N ATOM 0 H ASN A 39 -1.564 -4.521 5.107 1.00 1.08 H new ATOM 0 HA ASN A 39 -4.029 -4.881 6.683 1.00 0.91 H new ATOM 0 HB2 ASN A 39 -4.700 -2.647 6.485 1.00 0.82 H new ATOM 0 HB3 ASN A 39 -3.274 -2.796 7.492 1.00 0.82 H new ATOM 0 HD21 ASN A 39 -2.319 0.172 5.712 1.00 0.65 H new ATOM 0 HD22 ASN A 39 -3.269 -0.379 7.096 1.00 0.65 H new ATOM 584 N GLY A 40 -5.163 -4.218 4.237 1.00 0.83 N ATOM 585 CA GLY A 40 -5.701 -4.495 2.914 1.00 0.83 C ATOM 586 C GLY A 40 -5.180 -3.495 1.884 1.00 0.62 C ATOM 587 O GLY A 40 -5.109 -3.794 0.693 1.00 0.64 O ATOM 0 H GLY A 40 -5.821 -3.785 4.885 1.00 0.83 H new ATOM 0 HA2 GLY A 40 -5.429 -5.506 2.613 1.00 0.83 H new ATOM 0 HA3 GLY A 40 -6.790 -4.454 2.946 1.00 0.83 H new ATOM 591 N ASN A 41 -4.808 -2.300 2.346 1.00 0.50 N ATOM 592 CA ASN A 41 -4.282 -1.215 1.533 1.00 0.42 C ATOM 593 C ASN A 41 -2.853 -1.527 1.084 1.00 0.45 C ATOM 594 O ASN A 41 -1.898 -0.878 1.506 1.00 0.54 O ATOM 595 CB ASN A 41 -4.344 0.054 2.384 1.00 0.52 C ATOM 596 CG ASN A 41 -3.984 1.318 1.622 1.00 0.86 C ATOM 597 OD1 ASN A 41 -2.985 1.963 1.912 1.00 2.52 O ATOM 598 ND2 ASN A 41 -4.839 1.740 0.701 1.00 0.93 N ATOM 0 H ASN A 41 -4.869 -2.058 3.335 1.00 0.50 H new ATOM 0 HA ASN A 41 -4.870 -1.082 0.625 1.00 0.42 H new ATOM 0 HB2 ASN A 41 -5.350 0.159 2.791 1.00 0.52 H new ATOM 0 HB3 ASN A 41 -3.667 -0.054 3.232 1.00 0.52 H new ATOM 0 HD21 ASN A 41 -4.672 2.621 0.215 1.00 0.93 H new ATOM 0 HD22 ASN A 41 -5.664 1.183 0.478 1.00 0.93 H new ATOM 605 N ASN A 42 -2.692 -2.557 0.251 1.00 0.47 N ATOM 606 CA ASN A 42 -1.384 -3.095 -0.086 1.00 0.51 C ATOM 607 C ASN A 42 -1.465 -3.941 -1.360 1.00 0.58 C ATOM 608 O ASN A 42 -1.772 -5.134 -1.302 1.00 0.81 O ATOM 609 CB ASN A 42 -0.864 -3.920 1.101 1.00 0.55 C ATOM 610 CG ASN A 42 0.491 -4.527 0.777 1.00 0.82 C ATOM 611 OD1 ASN A 42 1.229 -4.007 -0.055 1.00 2.07 O ATOM 612 ND2 ASN A 42 0.820 -5.675 1.354 1.00 1.31 N ATOM 0 H ASN A 42 -3.467 -3.037 -0.206 1.00 0.47 H new ATOM 0 HA ASN A 42 -0.688 -2.279 -0.282 1.00 0.51 H new ATOM 0 HB2 ASN A 42 -0.783 -3.286 1.984 1.00 0.55 H new ATOM 0 HB3 ASN A 42 -1.575 -4.711 1.341 1.00 0.55 H new ATOM 0 HD21 ASN A 42 1.696 -6.137 1.108 1.00 1.31 H new ATOM 0 HD22 ASN A 42 0.197 -6.096 2.044 1.00 1.31 H new ATOM 619 N PHE A 43 -1.126 -3.348 -2.505 1.00 0.45 N ATOM 620 CA PHE A 43 -1.414 -3.860 -3.839 1.00 0.47 C ATOM 621 C PHE A 43 -0.128 -3.984 -4.646 1.00 0.44 C ATOM 622 O PHE A 43 0.712 -3.104 -4.566 1.00 0.50 O ATOM 623 CB PHE A 43 -2.322 -2.838 -4.525 1.00 0.44 C ATOM 624 CG PHE A 43 -3.689 -2.706 -3.877 1.00 0.54 C ATOM 625 CD1 PHE A 43 -4.555 -3.813 -3.832 1.00 0.77 C ATOM 626 CD2 PHE A 43 -4.016 -1.538 -3.161 1.00 0.43 C ATOM 627 CE1 PHE A 43 -5.725 -3.760 -3.056 1.00 0.81 C ATOM 628 CE2 PHE A 43 -5.201 -1.473 -2.411 1.00 0.46 C ATOM 629 CZ PHE A 43 -6.047 -2.592 -2.345 1.00 0.62 C ATOM 0 H PHE A 43 -0.622 -2.461 -2.526 1.00 0.45 H new ATOM 0 HA PHE A 43 -1.883 -4.842 -3.773 1.00 0.47 H new ATOM 0 HB2 PHE A 43 -1.830 -1.865 -4.517 1.00 0.44 H new ATOM 0 HB3 PHE A 43 -2.450 -3.122 -5.569 1.00 0.44 H new ATOM 0 HD1 PHE A 43 -4.321 -4.705 -4.394 1.00 0.77 H new ATOM 0 HD2 PHE A 43 -3.351 -0.687 -3.189 1.00 0.43 H new ATOM 0 HE1 PHE A 43 -6.378 -4.619 -3.006 1.00 0.81 H new ATOM 0 HE2 PHE A 43 -5.461 -0.565 -1.887 1.00 0.46 H new ATOM 0 HZ PHE A 43 -6.946 -2.555 -1.747 1.00 0.62 H new ATOM 639 N GLU A 44 0.046 -5.032 -5.450 1.00 0.45 N ATOM 640 CA GLU A 44 1.230 -5.224 -6.272 1.00 0.45 C ATOM 641 C GLU A 44 1.438 -4.050 -7.244 1.00 0.43 C ATOM 642 O GLU A 44 2.573 -3.724 -7.581 1.00 0.58 O ATOM 643 CB GLU A 44 1.134 -6.584 -6.993 1.00 0.53 C ATOM 644 CG GLU A 44 2.441 -7.391 -6.909 1.00 0.91 C ATOM 645 CD GLU A 44 2.632 -8.034 -5.540 1.00 1.81 C ATOM 646 OE1 GLU A 44 1.734 -8.801 -5.131 1.00 2.87 O ATOM 647 OE2 GLU A 44 3.620 -7.707 -4.852 1.00 2.57 O ATOM 0 H GLU A 44 -0.642 -5.778 -5.547 1.00 0.45 H new ATOM 0 HA GLU A 44 2.114 -5.240 -5.635 1.00 0.45 H new ATOM 0 HB2 GLU A 44 0.323 -7.166 -6.556 1.00 0.53 H new ATOM 0 HB3 GLU A 44 0.880 -6.419 -8.040 1.00 0.53 H new ATOM 0 HG2 GLU A 44 2.438 -8.166 -7.676 1.00 0.91 H new ATOM 0 HG3 GLU A 44 3.285 -6.735 -7.122 1.00 0.91 H new ATOM 654 N THR A 45 0.350 -3.427 -7.718 1.00 0.34 N ATOM 655 CA THR A 45 0.393 -2.460 -8.811 1.00 0.35 C ATOM 656 C THR A 45 -0.613 -1.321 -8.604 1.00 0.30 C ATOM 657 O THR A 45 -1.639 -1.514 -7.945 1.00 0.31 O ATOM 658 CB THR A 45 0.088 -3.200 -10.125 1.00 0.43 C ATOM 659 OG1 THR A 45 -1.147 -3.888 -10.029 1.00 0.46 O ATOM 660 CG2 THR A 45 1.172 -4.224 -10.470 1.00 0.47 C ATOM 0 H THR A 45 -0.587 -3.584 -7.348 1.00 0.34 H new ATOM 0 HA THR A 45 1.385 -2.010 -8.844 1.00 0.35 H new ATOM 0 HB THR A 45 0.049 -2.443 -10.908 1.00 0.43 H new ATOM 0 HG1 THR A 45 -1.478 -4.093 -10.928 1.00 0.46 H new ATOM 0 HG21 THR A 45 0.917 -4.723 -11.405 1.00 0.47 H new ATOM 0 HG22 THR A 45 2.130 -3.716 -10.580 1.00 0.47 H new ATOM 0 HG23 THR A 45 1.242 -4.963 -9.672 1.00 0.47 H new ATOM 668 N LEU A 46 -0.362 -0.160 -9.232 1.00 0.29 N ATOM 669 CA LEU A 46 -1.393 0.850 -9.465 1.00 0.28 C ATOM 670 C LEU A 46 -2.584 0.190 -10.138 1.00 0.33 C ATOM 671 O LEU A 46 -3.710 0.435 -9.739 1.00 0.37 O ATOM 672 CB LEU A 46 -0.860 2.048 -10.280 1.00 0.32 C ATOM 673 CG LEU A 46 -1.837 2.687 -11.294 1.00 0.37 C ATOM 674 CD1 LEU A 46 -2.933 3.496 -10.601 1.00 0.37 C ATOM 675 CD2 LEU A 46 -1.096 3.648 -12.226 1.00 0.50 C ATOM 0 H LEU A 46 0.558 0.098 -9.588 1.00 0.29 H new ATOM 0 HA LEU A 46 -1.708 1.263 -8.506 1.00 0.28 H new ATOM 0 HB2 LEU A 46 -0.542 2.821 -9.580 1.00 0.32 H new ATOM 0 HB3 LEU A 46 0.028 1.723 -10.822 1.00 0.32 H new ATOM 0 HG LEU A 46 -2.280 1.860 -11.849 1.00 0.37 H new ATOM 0 HD11 LEU A 46 -3.596 3.927 -11.351 1.00 0.37 H new ATOM 0 HD12 LEU A 46 -3.506 2.843 -9.942 1.00 0.37 H new ATOM 0 HD13 LEU A 46 -2.480 4.296 -10.015 1.00 0.37 H new ATOM 0 HD21 LEU A 46 -1.801 4.087 -12.932 1.00 0.50 H new ATOM 0 HD22 LEU A 46 -0.631 4.439 -11.638 1.00 0.50 H new ATOM 0 HD23 LEU A 46 -0.327 3.103 -12.773 1.00 0.50 H new ATOM 687 N HIS A 47 -2.339 -0.647 -11.149 1.00 0.37 N ATOM 688 CA HIS A 47 -3.389 -1.433 -11.787 1.00 0.43 C ATOM 689 C HIS A 47 -4.323 -2.051 -10.734 1.00 0.41 C ATOM 690 O HIS A 47 -5.533 -1.845 -10.798 1.00 0.46 O ATOM 691 CB HIS A 47 -2.775 -2.470 -12.746 1.00 0.49 C ATOM 692 CG HIS A 47 -3.418 -3.834 -12.694 1.00 0.66 C ATOM 693 ND1 HIS A 47 -2.943 -4.899 -11.966 1.00 2.16 N ATOM 694 CD2 HIS A 47 -4.667 -4.166 -13.146 1.00 1.14 C ATOM 695 CE1 HIS A 47 -3.879 -5.864 -12.008 1.00 1.93 C ATOM 696 NE2 HIS A 47 -4.949 -5.462 -12.709 1.00 0.73 N ATOM 0 H HIS A 47 -1.411 -0.796 -11.544 1.00 0.37 H new ATOM 0 HA HIS A 47 -4.012 -0.779 -12.397 1.00 0.43 H new ATOM 0 HB2 HIS A 47 -2.845 -2.089 -13.765 1.00 0.49 H new ATOM 0 HB3 HIS A 47 -1.715 -2.574 -12.517 1.00 0.49 H new ATOM 0 HD2 HIS A 47 -5.318 -3.538 -13.735 1.00 1.14 H new ATOM 0 HE1 HIS A 47 -3.782 -6.832 -11.540 1.00 1.93 H new ATOM 0 HE2 HIS A 47 -5.799 -5.996 -12.887 1.00 0.73 H new ATOM 704 N GLN A 48 -3.771 -2.775 -9.754 1.00 0.39 N ATOM 705 CA GLN A 48 -4.581 -3.370 -8.698 1.00 0.44 C ATOM 706 C GLN A 48 -5.256 -2.278 -7.876 1.00 0.49 C ATOM 707 O GLN A 48 -6.476 -2.261 -7.753 1.00 0.63 O ATOM 708 CB GLN A 48 -3.735 -4.268 -7.789 1.00 0.51 C ATOM 709 CG GLN A 48 -3.677 -5.705 -8.306 1.00 1.13 C ATOM 710 CD GLN A 48 -2.757 -6.574 -7.451 1.00 1.26 C ATOM 711 OE1 GLN A 48 -2.286 -6.150 -6.399 1.00 1.75 O ATOM 712 NE2 GLN A 48 -2.465 -7.789 -7.903 1.00 1.94 N ATOM 0 H GLN A 48 -2.771 -2.960 -9.675 1.00 0.39 H new ATOM 0 HA GLN A 48 -5.346 -3.989 -9.167 1.00 0.44 H new ATOM 0 HB2 GLN A 48 -2.724 -3.866 -7.719 1.00 0.51 H new ATOM 0 HB3 GLN A 48 -4.151 -4.261 -6.782 1.00 0.51 H new ATOM 0 HG2 GLN A 48 -4.680 -6.131 -8.311 1.00 1.13 H new ATOM 0 HG3 GLN A 48 -3.325 -5.707 -9.338 1.00 1.13 H new ATOM 0 HE21 GLN A 48 -2.869 -8.118 -8.780 1.00 1.94 H new ATOM 0 HE22 GLN A 48 -1.837 -8.393 -7.373 1.00 1.94 H new ATOM 721 N CYS A 49 -4.468 -1.369 -7.304 1.00 0.41 N ATOM 722 CA CYS A 49 -4.999 -0.311 -6.450 1.00 0.45 C ATOM 723 C CYS A 49 -6.181 0.415 -7.104 1.00 0.51 C ATOM 724 O CYS A 49 -7.195 0.680 -6.464 1.00 0.64 O ATOM 725 CB CYS A 49 -3.869 0.647 -6.080 1.00 0.38 C ATOM 726 SG CYS A 49 -4.425 2.190 -5.339 1.00 0.39 S ATOM 0 H CYS A 49 -3.455 -1.345 -7.418 1.00 0.41 H new ATOM 0 HA CYS A 49 -5.394 -0.757 -5.537 1.00 0.45 H new ATOM 0 HB2 CYS A 49 -3.195 0.145 -5.386 1.00 0.38 H new ATOM 0 HB3 CYS A 49 -3.292 0.874 -6.976 1.00 0.38 H new ATOM 731 N ARG A 50 -6.065 0.697 -8.398 1.00 0.47 N ATOM 732 CA ARG A 50 -7.097 1.299 -9.216 1.00 0.53 C ATOM 733 C ARG A 50 -8.268 0.331 -9.361 1.00 0.59 C ATOM 734 O ARG A 50 -9.399 0.689 -9.055 1.00 0.78 O ATOM 735 CB ARG A 50 -6.498 1.693 -10.572 1.00 0.54 C ATOM 736 CG ARG A 50 -7.520 2.359 -11.503 1.00 0.71 C ATOM 737 CD ARG A 50 -6.829 2.995 -12.715 1.00 1.30 C ATOM 738 NE ARG A 50 -6.195 4.279 -12.366 1.00 1.09 N ATOM 739 CZ ARG A 50 -5.556 5.093 -13.219 1.00 2.02 C ATOM 740 NH1 ARG A 50 -5.296 4.694 -14.468 1.00 3.17 N ATOM 741 NH2 ARG A 50 -5.194 6.306 -12.801 1.00 2.40 N ATOM 0 H ARG A 50 -5.211 0.502 -8.921 1.00 0.47 H new ATOM 0 HA ARG A 50 -7.480 2.204 -8.744 1.00 0.53 H new ATOM 0 HB2 ARG A 50 -5.662 2.374 -10.411 1.00 0.54 H new ATOM 0 HB3 ARG A 50 -6.096 0.804 -11.058 1.00 0.54 H new ATOM 0 HG2 ARG A 50 -8.245 1.619 -11.841 1.00 0.71 H new ATOM 0 HG3 ARG A 50 -8.074 3.121 -10.955 1.00 0.71 H new ATOM 0 HD2 ARG A 50 -6.076 2.311 -13.106 1.00 1.30 H new ATOM 0 HD3 ARG A 50 -7.559 3.153 -13.509 1.00 1.30 H new ATOM 0 HE ARG A 50 -6.247 4.574 -11.391 1.00 1.09 H new ATOM 0 HH11 ARG A 50 -5.584 3.766 -14.777 1.00 3.17 H new ATOM 0 HH12 ARG A 50 -4.810 5.318 -15.112 1.00 3.17 H new ATOM 0 HH21 ARG A 50 -5.404 6.600 -11.847 1.00 2.40 H new ATOM 0 HH22 ARG A 50 -4.707 6.940 -13.435 1.00 2.40 H new ATOM 755 N ALA A 51 -8.005 -0.890 -9.824 1.00 0.51 N ATOM 756 CA ALA A 51 -9.029 -1.920 -9.973 1.00 0.53 C ATOM 757 C ALA A 51 -9.886 -2.065 -8.707 1.00 0.60 C ATOM 758 O ALA A 51 -11.100 -2.220 -8.808 1.00 0.67 O ATOM 759 CB ALA A 51 -8.386 -3.251 -10.382 1.00 0.51 C ATOM 0 H ALA A 51 -7.073 -1.193 -10.107 1.00 0.51 H new ATOM 0 HA ALA A 51 -9.707 -1.610 -10.768 1.00 0.53 H new ATOM 0 HB1 ALA A 51 -9.160 -4.011 -10.490 1.00 0.51 H new ATOM 0 HB2 ALA A 51 -7.865 -3.127 -11.331 1.00 0.51 H new ATOM 0 HB3 ALA A 51 -7.676 -3.563 -9.616 1.00 0.51 H new ATOM 765 N ILE A 52 -9.265 -2.009 -7.523 1.00 0.66 N ATOM 766 CA ILE A 52 -9.971 -2.101 -6.251 1.00 0.86 C ATOM 767 C ILE A 52 -10.608 -0.747 -5.874 1.00 1.03 C ATOM 768 O ILE A 52 -11.825 -0.664 -5.732 1.00 1.40 O ATOM 769 CB ILE A 52 -9.046 -2.684 -5.155 1.00 0.81 C ATOM 770 CG1 ILE A 52 -8.769 -4.196 -5.336 1.00 0.93 C ATOM 771 CG2 ILE A 52 -9.707 -2.541 -3.775 1.00 1.06 C ATOM 772 CD1 ILE A 52 -7.720 -4.574 -6.379 1.00 1.82 C ATOM 0 H ILE A 52 -8.256 -1.898 -7.426 1.00 0.66 H new ATOM 0 HA ILE A 52 -10.801 -2.801 -6.350 1.00 0.86 H new ATOM 0 HB ILE A 52 -8.113 -2.126 -5.235 1.00 0.81 H new ATOM 0 HG12 ILE A 52 -8.457 -4.604 -4.374 1.00 0.93 H new ATOM 0 HG13 ILE A 52 -9.706 -4.686 -5.601 1.00 0.93 H new ATOM 0 HG21 ILE A 52 -9.048 -2.954 -3.011 1.00 1.06 H new ATOM 0 HG22 ILE A 52 -9.888 -1.487 -3.566 1.00 1.06 H new ATOM 0 HG23 ILE A 52 -10.654 -3.081 -3.768 1.00 1.06 H new ATOM 0 HD11 ILE A 52 -7.615 -5.658 -6.413 1.00 1.82 H new ATOM 0 HD12 ILE A 52 -8.032 -4.209 -7.357 1.00 1.82 H new ATOM 0 HD13 ILE A 52 -6.763 -4.125 -6.112 1.00 1.82 H new ATOM 784 N CYS A 53 -9.802 0.298 -5.645 1.00 0.91 N ATOM 785 CA CYS A 53 -10.242 1.553 -5.018 1.00 1.10 C ATOM 786 C CYS A 53 -10.572 2.653 -6.029 1.00 1.51 C ATOM 787 O CYS A 53 -11.349 3.549 -5.711 1.00 2.13 O ATOM 788 CB CYS A 53 -9.168 2.079 -4.053 1.00 1.00 C ATOM 789 SG CYS A 53 -8.966 1.138 -2.526 1.00 2.19 S ATOM 0 H CYS A 53 -8.813 0.296 -5.893 1.00 0.91 H new ATOM 0 HA CYS A 53 -11.158 1.310 -4.480 1.00 1.10 H new ATOM 0 HB2 CYS A 53 -8.212 2.098 -4.577 1.00 1.00 H new ATOM 0 HB3 CYS A 53 -9.410 3.110 -3.794 1.00 1.00 H new ATOM 794 N ARG A 54 -9.963 2.592 -7.217 1.00 1.41 N ATOM 795 CA ARG A 54 -9.959 3.589 -8.285 1.00 2.04 C ATOM 796 C ARG A 54 -9.197 4.830 -7.805 1.00 3.77 C ATOM 797 O ARG A 54 -9.604 5.509 -6.866 1.00 4.84 O ATOM 798 CB ARG A 54 -11.378 3.871 -8.822 1.00 1.90 C ATOM 799 CG ARG A 54 -11.549 5.064 -9.784 1.00 3.21 C ATOM 800 CD ARG A 54 -11.246 6.463 -9.229 1.00 3.03 C ATOM 801 NE ARG A 54 -12.066 7.494 -9.887 1.00 4.30 N ATOM 802 CZ ARG A 54 -11.654 8.472 -10.715 1.00 5.12 C ATOM 803 NH1 ARG A 54 -10.380 8.592 -11.102 1.00 5.09 N ATOM 804 NH2 ARG A 54 -12.556 9.354 -11.165 1.00 6.57 N ATOM 0 H ARG A 54 -9.414 1.772 -7.475 1.00 1.41 H new ATOM 0 HA ARG A 54 -9.428 3.202 -9.155 1.00 2.04 H new ATOM 0 HB2 ARG A 54 -11.729 2.974 -9.332 1.00 1.90 H new ATOM 0 HB3 ARG A 54 -12.036 4.030 -7.968 1.00 1.90 H new ATOM 0 HG2 ARG A 54 -10.905 4.897 -10.647 1.00 3.21 H new ATOM 0 HG3 ARG A 54 -12.577 5.060 -10.147 1.00 3.21 H new ATOM 0 HD2 ARG A 54 -11.433 6.478 -8.155 1.00 3.03 H new ATOM 0 HD3 ARG A 54 -10.190 6.691 -9.371 1.00 3.03 H new ATOM 0 HE ARG A 54 -13.067 7.463 -9.692 1.00 4.30 H new ATOM 0 HH11 ARG A 54 -9.681 7.928 -10.768 1.00 5.09 H new ATOM 0 HH12 ARG A 54 -10.107 9.347 -11.731 1.00 5.09 H new ATOM 0 HH21 ARG A 54 -13.532 9.276 -10.879 1.00 6.57 H new ATOM 0 HH22 ARG A 54 -12.267 10.104 -11.793 1.00 6.57 H new ATOM 818 N ALA A 55 -8.102 5.161 -8.492 1.00 5.19 N ATOM 819 CA ALA A 55 -7.522 6.490 -8.490 1.00 6.97 C ATOM 820 C ALA A 55 -7.238 6.798 -9.950 1.00 6.59 C ATOM 821 O ALA A 55 -6.372 6.115 -10.494 1.00 6.62 O ATOM 822 CB ALA A 55 -6.237 6.527 -7.667 1.00 9.34 C ATOM 823 OXT ALA A 55 -8.129 7.334 -10.602 1.00 6.14 O ATOM 0 H ALA A 55 -7.591 4.496 -9.073 1.00 5.19 H new ATOM 0 HA ALA A 55 -8.191 7.223 -8.040 1.00 6.97 H new ATOM 0 HB1 ALA A 55 -5.824 7.535 -7.683 1.00 9.34 H new ATOM 0 HB2 ALA A 55 -6.455 6.241 -6.638 1.00 9.34 H new ATOM 0 HB3 ALA A 55 -5.513 5.831 -8.091 1.00 9.34 H new TER 829 ALA A 55