USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 459 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 22 TYR OH : rot 180:sc= 1.03 USER MOD Set 1.2: A 24 LYS NZ :NH3+ -177:sc= 1.21 (180deg=-0.0114) USER MOD Single : A 3 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00858) USER MOD Single : A 4 TYR OH : rot -14:sc= 0.0363 USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0.774 (180deg=0.756) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc=-0.00213 (180deg=-0.137) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= 0.796 (180deg=-1.03) USER MOD Single : A 20 SER OG : rot -3:sc= 0.473 USER MOD Single : A 23 TYR OH : rot 165:sc=-0.00332 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -177:sc= 0.886 (180deg=0.873) USER MOD Single : A 29 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.5) USER MOD Single : A 35 TYR OH : rot -156:sc= 1.36 USER MOD Single : A 36 SER OG : rot -83:sc= 0.691 USER MOD Single : A 41 ASN : amide:sc= -0.623 K(o=-0.62,f=-8.8!) USER MOD Single : A 43 ASN : amide:sc= 3.09 K(o=3.1,f=-6.5!) USER MOD Single : A 46 LYS NZ :NH3+ -166:sc= -0.0189 (180deg=-0.169) USER MOD Single : A 47 THR OG1 : rot -86:sc= 2.06 USER MOD Single : A 54 THR OG1 : rot 69:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.378 -8.312 7.135 1.00 0.64 N ATOM 12 CA ALA A 2 5.951 -9.394 6.266 1.00 0.74 C ATOM 13 C ALA A 2 6.645 -9.201 4.922 1.00 0.71 C ATOM 14 O ALA A 2 6.938 -8.068 4.539 1.00 0.87 O ATOM 15 CB ALA A 2 4.431 -9.329 6.094 1.00 0.97 C ATOM 0 HA ALA A 2 6.210 -10.366 6.686 1.00 0.74 H new ATOM 0 HB1 ALA A 2 4.104 -10.139 5.442 1.00 0.97 H new ATOM 0 HB2 ALA A 2 3.950 -9.429 7.067 1.00 0.97 H new ATOM 0 HB3 ALA A 2 4.156 -8.372 5.650 1.00 0.97 H new ATOM 21 N LYS A 3 6.906 -10.302 4.213 1.00 0.73 N ATOM 22 CA LYS A 3 7.680 -10.316 2.977 1.00 0.73 C ATOM 23 C LYS A 3 7.208 -9.224 2.011 1.00 0.66 C ATOM 24 O LYS A 3 8.013 -8.449 1.493 1.00 0.68 O ATOM 25 CB LYS A 3 7.594 -11.719 2.339 1.00 0.84 C ATOM 26 CG LYS A 3 8.951 -12.311 1.933 1.00 0.77 C ATOM 27 CD LYS A 3 9.618 -11.534 0.786 1.00 1.97 C ATOM 28 CE LYS A 3 10.965 -12.154 0.370 1.00 2.98 C ATOM 29 NZ LYS A 3 10.820 -13.478 -0.274 1.00 3.72 N ATOM 0 H LYS A 3 6.577 -11.226 4.491 1.00 0.73 H new ATOM 0 HA LYS A 3 8.723 -10.098 3.206 1.00 0.73 H new ATOM 0 HB2 LYS A 3 7.111 -12.397 3.043 1.00 0.84 H new ATOM 0 HB3 LYS A 3 6.955 -11.666 1.457 1.00 0.84 H new ATOM 0 HG2 LYS A 3 9.614 -12.315 2.798 1.00 0.77 H new ATOM 0 HG3 LYS A 3 8.814 -13.350 1.632 1.00 0.77 H new ATOM 0 HD2 LYS A 3 8.949 -11.513 -0.074 1.00 1.97 H new ATOM 0 HD3 LYS A 3 9.775 -10.500 1.093 1.00 1.97 H new ATOM 0 HE2 LYS A 3 11.474 -11.477 -0.316 1.00 2.98 H new ATOM 0 HE3 LYS A 3 11.600 -12.252 1.250 1.00 2.98 H new ATOM 0 HZ1 LYS A 3 11.754 -13.821 -0.577 1.00 3.72 H new ATOM 0 HZ2 LYS A 3 10.407 -14.150 0.404 1.00 3.72 H new ATOM 0 HZ3 LYS A 3 10.197 -13.395 -1.102 1.00 3.72 H new ATOM 43 N TYR A 4 5.892 -9.150 1.794 1.00 0.59 N ATOM 44 CA TYR A 4 5.296 -8.230 0.844 1.00 0.54 C ATOM 45 C TYR A 4 5.505 -6.757 1.192 1.00 0.45 C ATOM 46 O TYR A 4 5.350 -5.905 0.323 1.00 0.47 O ATOM 47 CB TYR A 4 3.810 -8.536 0.719 1.00 0.52 C ATOM 48 CG TYR A 4 2.975 -8.311 1.964 1.00 0.42 C ATOM 49 CD1 TYR A 4 2.396 -7.049 2.196 1.00 0.48 C ATOM 50 CD2 TYR A 4 2.647 -9.394 2.799 1.00 0.73 C ATOM 51 CE1 TYR A 4 1.463 -6.884 3.231 1.00 0.81 C ATOM 52 CE2 TYR A 4 1.729 -9.223 3.849 1.00 0.81 C ATOM 53 CZ TYR A 4 1.116 -7.973 4.047 1.00 0.83 C ATOM 54 OH TYR A 4 0.182 -7.816 5.025 1.00 1.18 O ATOM 0 H TYR A 4 5.212 -9.735 2.280 1.00 0.59 H new ATOM 0 HA TYR A 4 5.805 -8.383 -0.107 1.00 0.54 H new ATOM 0 HB2 TYR A 4 3.400 -7.924 -0.084 1.00 0.52 H new ATOM 0 HB3 TYR A 4 3.699 -9.577 0.415 1.00 0.52 H new ATOM 0 HD1 TYR A 4 2.670 -6.207 1.577 1.00 0.48 H new ATOM 0 HD2 TYR A 4 3.102 -10.359 2.633 1.00 0.73 H new ATOM 0 HE1 TYR A 4 1.011 -5.918 3.400 1.00 0.81 H new ATOM 0 HE2 TYR A 4 1.495 -10.050 4.503 1.00 0.81 H new ATOM 0 HH TYR A 4 0.023 -6.861 5.175 1.00 1.18 H new ATOM 64 N CYS A 5 5.850 -6.445 2.445 1.00 0.38 N ATOM 65 CA CYS A 5 6.037 -5.063 2.883 1.00 0.34 C ATOM 66 C CYS A 5 7.093 -4.332 2.044 1.00 0.33 C ATOM 67 O CYS A 5 7.042 -3.116 1.884 1.00 0.35 O ATOM 68 CB CYS A 5 6.405 -5.015 4.364 1.00 0.34 C ATOM 69 SG CYS A 5 6.323 -3.334 5.019 1.00 0.51 S ATOM 0 H CYS A 5 6.006 -7.138 3.177 1.00 0.38 H new ATOM 0 HA CYS A 5 5.089 -4.545 2.737 1.00 0.34 H new ATOM 0 HB2 CYS A 5 5.730 -5.658 4.928 1.00 0.34 H new ATOM 0 HB3 CYS A 5 7.411 -5.411 4.502 1.00 0.34 H new ATOM 74 N LYS A 6 8.037 -5.099 1.486 1.00 0.37 N ATOM 75 CA LYS A 6 9.050 -4.619 0.547 1.00 0.37 C ATOM 76 C LYS A 6 8.461 -4.100 -0.769 1.00 0.37 C ATOM 77 O LYS A 6 9.090 -3.260 -1.409 1.00 0.41 O ATOM 78 CB LYS A 6 10.038 -5.748 0.205 1.00 0.38 C ATOM 79 CG LYS A 6 11.179 -5.976 1.206 1.00 1.41 C ATOM 80 CD LYS A 6 10.677 -6.276 2.624 1.00 2.59 C ATOM 81 CE LYS A 6 11.587 -7.237 3.400 1.00 3.74 C ATOM 82 NZ LYS A 6 12.982 -6.764 3.493 1.00 4.26 N ATOM 0 H LYS A 6 8.117 -6.097 1.682 1.00 0.37 H new ATOM 0 HA LYS A 6 9.548 -3.790 1.050 1.00 0.37 H new ATOM 0 HB2 LYS A 6 9.476 -6.677 0.108 1.00 0.38 H new ATOM 0 HB3 LYS A 6 10.475 -5.537 -0.771 1.00 0.38 H new ATOM 0 HG2 LYS A 6 11.797 -6.805 0.862 1.00 1.41 H new ATOM 0 HG3 LYS A 6 11.816 -5.092 1.231 1.00 1.41 H new ATOM 0 HD2 LYS A 6 10.592 -5.341 3.177 1.00 2.59 H new ATOM 0 HD3 LYS A 6 9.676 -6.703 2.565 1.00 2.59 H new ATOM 0 HE2 LYS A 6 11.188 -7.374 4.405 1.00 3.74 H new ATOM 0 HE3 LYS A 6 11.572 -8.213 2.915 1.00 3.74 H new ATOM 0 HZ1 LYS A 6 13.532 -7.419 4.084 1.00 4.26 H new ATOM 0 HZ2 LYS A 6 13.399 -6.723 2.541 1.00 4.26 H new ATOM 0 HZ3 LYS A 6 12.999 -5.815 3.919 1.00 4.26 H new ATOM 96 N LEU A 7 7.334 -4.644 -1.235 1.00 0.42 N ATOM 97 CA LEU A 7 6.865 -4.393 -2.591 1.00 0.54 C ATOM 98 C LEU A 7 6.587 -2.897 -2.805 1.00 0.55 C ATOM 99 O LEU A 7 6.116 -2.228 -1.885 1.00 0.47 O ATOM 100 CB LEU A 7 5.622 -5.247 -2.869 1.00 0.63 C ATOM 101 CG LEU A 7 5.886 -6.761 -2.860 1.00 0.70 C ATOM 102 CD1 LEU A 7 4.554 -7.517 -2.828 1.00 0.62 C ATOM 103 CD2 LEU A 7 6.638 -7.199 -4.120 1.00 1.01 C ATOM 0 H LEU A 7 6.732 -5.261 -0.689 1.00 0.42 H new ATOM 0 HA LEU A 7 7.643 -4.677 -3.300 1.00 0.54 H new ATOM 0 HB2 LEU A 7 4.862 -5.017 -2.122 1.00 0.63 H new ATOM 0 HB3 LEU A 7 5.211 -4.966 -3.839 1.00 0.63 H new ATOM 0 HG LEU A 7 6.486 -6.985 -1.978 1.00 0.70 H new ATOM 0 HD11 LEU A 7 4.745 -8.590 -2.822 1.00 0.62 H new ATOM 0 HD12 LEU A 7 4.001 -7.242 -1.930 1.00 0.62 H new ATOM 0 HD13 LEU A 7 3.967 -7.258 -3.709 1.00 0.62 H new ATOM 0 HD21 LEU A 7 6.810 -8.275 -4.085 1.00 1.01 H new ATOM 0 HD22 LEU A 7 6.045 -6.955 -5.001 1.00 1.01 H new ATOM 0 HD23 LEU A 7 7.595 -6.680 -4.172 1.00 1.01 H new ATOM 115 N PRO A 8 6.896 -2.341 -3.988 1.00 0.70 N ATOM 116 CA PRO A 8 6.890 -0.903 -4.206 1.00 0.76 C ATOM 117 C PRO A 8 5.463 -0.368 -4.342 1.00 0.72 C ATOM 118 O PRO A 8 4.490 -1.127 -4.356 1.00 0.72 O ATOM 119 CB PRO A 8 7.685 -0.698 -5.501 1.00 0.92 C ATOM 120 CG PRO A 8 7.377 -1.970 -6.288 1.00 0.95 C ATOM 121 CD PRO A 8 7.313 -3.036 -5.193 1.00 0.82 C ATOM 0 HA PRO A 8 7.329 -0.362 -3.367 1.00 0.76 H new ATOM 0 HB2 PRO A 8 7.365 0.196 -6.035 1.00 0.92 H new ATOM 0 HB3 PRO A 8 8.752 -0.589 -5.308 1.00 0.92 H new ATOM 0 HG2 PRO A 8 6.436 -1.892 -6.832 1.00 0.95 H new ATOM 0 HG3 PRO A 8 8.152 -2.190 -7.022 1.00 0.95 H new ATOM 0 HD2 PRO A 8 6.606 -3.823 -5.455 1.00 0.82 H new ATOM 0 HD3 PRO A 8 8.284 -3.512 -5.054 1.00 0.82 H new ATOM 129 N LEU A 9 5.356 0.957 -4.500 1.00 0.72 N ATOM 130 CA LEU A 9 4.102 1.598 -4.854 1.00 0.74 C ATOM 131 C LEU A 9 3.590 0.990 -6.160 1.00 0.85 C ATOM 132 O LEU A 9 4.357 0.661 -7.074 1.00 1.58 O ATOM 133 CB LEU A 9 4.285 3.118 -4.945 1.00 0.72 C ATOM 134 CG LEU A 9 2.989 3.916 -5.175 1.00 0.66 C ATOM 135 CD1 LEU A 9 1.910 3.615 -4.123 1.00 0.59 C ATOM 136 CD2 LEU A 9 3.331 5.409 -5.114 1.00 0.77 C ATOM 0 H LEU A 9 6.136 1.604 -4.385 1.00 0.72 H new ATOM 0 HA LEU A 9 3.354 1.423 -4.081 1.00 0.74 H new ATOM 0 HB2 LEU A 9 4.751 3.469 -4.024 1.00 0.72 H new ATOM 0 HB3 LEU A 9 4.978 3.338 -5.757 1.00 0.72 H new ATOM 0 HG LEU A 9 2.586 3.628 -6.146 1.00 0.66 H new ATOM 0 HD11 LEU A 9 1.019 4.206 -4.336 1.00 0.59 H new ATOM 0 HD12 LEU A 9 1.658 2.555 -4.153 1.00 0.59 H new ATOM 0 HD13 LEU A 9 2.286 3.870 -3.132 1.00 0.59 H new ATOM 0 HD21 LEU A 9 2.427 5.996 -5.274 1.00 0.77 H new ATOM 0 HD22 LEU A 9 3.749 5.647 -4.136 1.00 0.77 H new ATOM 0 HD23 LEU A 9 4.060 5.647 -5.888 1.00 0.77 H new ATOM 148 N ARG A 10 2.286 0.732 -6.191 1.00 0.58 N ATOM 149 CA ARG A 10 1.686 -0.118 -7.189 1.00 0.55 C ATOM 150 C ARG A 10 0.227 0.275 -7.298 1.00 0.56 C ATOM 151 O ARG A 10 -0.644 -0.343 -6.687 1.00 0.51 O ATOM 152 CB ARG A 10 1.913 -1.571 -6.757 1.00 0.54 C ATOM 153 CG ARG A 10 1.599 -2.608 -7.839 1.00 0.65 C ATOM 154 CD ARG A 10 2.206 -2.315 -9.221 1.00 0.82 C ATOM 155 NE ARG A 10 3.562 -1.739 -9.134 1.00 2.51 N ATOM 156 CZ ARG A 10 4.342 -1.438 -10.183 1.00 3.40 C ATOM 157 NH1 ARG A 10 4.000 -1.843 -11.412 1.00 2.78 N ATOM 158 NH2 ARG A 10 5.450 -0.717 -9.988 1.00 5.56 N ATOM 0 H ARG A 10 1.621 1.113 -5.518 1.00 0.58 H new ATOM 0 HA ARG A 10 2.125 -0.009 -8.181 1.00 0.55 H new ATOM 0 HB2 ARG A 10 2.952 -1.688 -6.449 1.00 0.54 H new ATOM 0 HB3 ARG A 10 1.296 -1.778 -5.882 1.00 0.54 H new ATOM 0 HG2 ARG A 10 1.956 -3.581 -7.502 1.00 0.65 H new ATOM 0 HG3 ARG A 10 0.517 -2.684 -7.944 1.00 0.65 H new ATOM 0 HD2 ARG A 10 2.243 -3.237 -9.800 1.00 0.82 H new ATOM 0 HD3 ARG A 10 1.556 -1.626 -9.761 1.00 0.82 H new ATOM 0 HE ARG A 10 3.936 -1.555 -8.203 1.00 2.51 H new ATOM 0 HH11 ARG A 10 3.145 -2.381 -11.552 1.00 2.78 H new ATOM 0 HH12 ARG A 10 4.594 -1.613 -12.209 1.00 2.78 H new ATOM 0 HH21 ARG A 10 5.695 -0.402 -9.049 1.00 5.56 H new ATOM 0 HH22 ARG A 10 6.051 -0.482 -10.778 1.00 5.56 H new ATOM 172 N ILE A 11 -0.007 1.371 -8.014 1.00 0.59 N ATOM 173 CA ILE A 11 -1.319 1.972 -8.128 1.00 0.45 C ATOM 174 C ILE A 11 -2.211 1.114 -9.013 1.00 0.42 C ATOM 175 O ILE A 11 -3.396 0.966 -8.722 1.00 0.39 O ATOM 176 CB ILE A 11 -1.184 3.402 -8.669 1.00 0.43 C ATOM 177 CG1 ILE A 11 -0.157 4.221 -7.874 1.00 0.69 C ATOM 178 CG2 ILE A 11 -2.547 4.095 -8.608 1.00 0.33 C ATOM 179 CD1 ILE A 11 -0.372 4.121 -6.380 1.00 1.94 C ATOM 0 H ILE A 11 0.719 1.866 -8.533 1.00 0.59 H new ATOM 0 HA ILE A 11 -1.788 2.026 -7.145 1.00 0.45 H new ATOM 0 HB ILE A 11 -0.833 3.340 -9.699 1.00 0.43 H new ATOM 0 HG12 ILE A 11 0.847 3.874 -8.118 1.00 0.69 H new ATOM 0 HG13 ILE A 11 -0.216 5.266 -8.178 1.00 0.69 H new ATOM 0 HG21 ILE A 11 -2.456 5.111 -8.991 1.00 0.33 H new ATOM 0 HG22 ILE A 11 -3.264 3.541 -9.214 1.00 0.33 H new ATOM 0 HG23 ILE A 11 -2.893 4.127 -7.575 1.00 0.33 H new ATOM 0 HD11 ILE A 11 0.380 4.718 -5.863 1.00 1.94 H new ATOM 0 HD12 ILE A 11 -1.365 4.493 -6.130 1.00 1.94 H new ATOM 0 HD13 ILE A 11 -0.286 3.080 -6.069 1.00 1.94 H new ATOM 191 N GLY A 12 -1.630 0.555 -10.078 1.00 0.54 N ATOM 192 CA GLY A 12 -2.337 -0.227 -11.077 1.00 0.66 C ATOM 193 C GLY A 12 -2.953 0.698 -12.134 1.00 0.70 C ATOM 194 O GLY A 12 -3.286 1.840 -11.821 1.00 0.73 O ATOM 0 H GLY A 12 -0.631 0.640 -10.267 1.00 0.54 H new ATOM 0 HA2 GLY A 12 -1.652 -0.929 -11.552 1.00 0.66 H new ATOM 0 HA3 GLY A 12 -3.119 -0.818 -10.600 1.00 0.66 H new ATOM 198 N PRO A 13 -3.087 0.255 -13.393 1.00 0.92 N ATOM 199 CA PRO A 13 -3.498 1.108 -14.502 1.00 1.10 C ATOM 200 C PRO A 13 -5.027 1.168 -14.643 1.00 0.95 C ATOM 201 O PRO A 13 -5.537 1.293 -15.755 1.00 1.17 O ATOM 202 CB PRO A 13 -2.843 0.450 -15.723 1.00 1.43 C ATOM 203 CG PRO A 13 -2.955 -1.038 -15.388 1.00 1.46 C ATOM 204 CD PRO A 13 -2.694 -1.059 -13.880 1.00 1.16 C ATOM 0 HA PRO A 13 -3.193 2.146 -14.367 1.00 1.10 H new ATOM 0 HB2 PRO A 13 -3.363 0.699 -16.648 1.00 1.43 H new ATOM 0 HB3 PRO A 13 -1.806 0.762 -15.846 1.00 1.43 H new ATOM 0 HG2 PRO A 13 -3.939 -1.437 -15.635 1.00 1.46 H new ATOM 0 HG3 PRO A 13 -2.224 -1.633 -15.935 1.00 1.46 H new ATOM 0 HD2 PRO A 13 -3.271 -1.845 -13.394 1.00 1.16 H new ATOM 0 HD3 PRO A 13 -1.643 -1.257 -13.667 1.00 1.16 H new ATOM 212 N CYS A 14 -5.781 1.046 -13.545 1.00 0.76 N ATOM 213 CA CYS A 14 -7.234 0.928 -13.630 1.00 0.60 C ATOM 214 C CYS A 14 -7.896 2.302 -13.730 1.00 1.07 C ATOM 215 O CYS A 14 -7.247 3.332 -13.563 1.00 1.48 O ATOM 216 CB CYS A 14 -7.777 0.126 -12.444 1.00 0.48 C ATOM 217 SG CYS A 14 -8.886 -1.223 -12.891 1.00 0.99 S ATOM 0 H CYS A 14 -5.409 1.027 -12.595 1.00 0.76 H new ATOM 0 HA CYS A 14 -7.481 0.386 -14.543 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -6.936 -0.283 -11.884 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -8.305 0.805 -11.775 1.00 0.48 H new ATOM 222 N LYS A 15 -9.210 2.321 -13.970 1.00 1.30 N ATOM 223 CA LYS A 15 -9.987 3.535 -14.205 1.00 1.88 C ATOM 224 C LYS A 15 -10.848 3.861 -12.981 1.00 1.70 C ATOM 225 O LYS A 15 -12.003 4.258 -13.107 1.00 2.14 O ATOM 226 CB LYS A 15 -10.841 3.354 -15.469 1.00 2.55 C ATOM 227 CG LYS A 15 -10.028 3.074 -16.742 1.00 2.90 C ATOM 228 CD LYS A 15 -9.089 4.242 -17.088 1.00 2.72 C ATOM 229 CE LYS A 15 -8.530 4.164 -18.517 1.00 3.96 C ATOM 230 NZ LYS A 15 -9.576 4.326 -19.551 1.00 5.04 N ATOM 0 H LYS A 15 -9.773 1.472 -14.007 1.00 1.30 H new ATOM 0 HA LYS A 15 -9.315 4.379 -14.362 1.00 1.88 H new ATOM 0 HB2 LYS A 15 -11.538 2.532 -15.308 1.00 2.55 H new ATOM 0 HB3 LYS A 15 -11.438 4.253 -15.623 1.00 2.55 H new ATOM 0 HG2 LYS A 15 -9.442 2.165 -16.607 1.00 2.90 H new ATOM 0 HG3 LYS A 15 -10.707 2.895 -17.575 1.00 2.90 H new ATOM 0 HD2 LYS A 15 -9.628 5.182 -16.966 1.00 2.72 H new ATOM 0 HD3 LYS A 15 -8.260 4.256 -16.380 1.00 2.72 H new ATOM 0 HE2 LYS A 15 -7.773 4.937 -18.649 1.00 3.96 H new ATOM 0 HE3 LYS A 15 -8.033 3.204 -18.656 1.00 3.96 H new ATOM 0 HZ1 LYS A 15 -9.128 4.486 -20.476 1.00 5.04 H new ATOM 0 HZ2 LYS A 15 -10.159 3.466 -19.593 1.00 5.04 H new ATOM 0 HZ3 LYS A 15 -10.177 5.141 -19.312 1.00 5.04 H new ATOM 244 N ARG A 16 -10.273 3.692 -11.791 1.00 1.13 N ATOM 245 CA ARG A 16 -10.887 4.005 -10.508 1.00 0.92 C ATOM 246 C ARG A 16 -9.816 4.622 -9.596 1.00 0.80 C ATOM 247 O ARG A 16 -8.666 4.772 -10.006 1.00 0.96 O ATOM 248 CB ARG A 16 -11.531 2.730 -9.924 1.00 1.08 C ATOM 249 CG ARG A 16 -12.997 2.515 -10.336 1.00 1.39 C ATOM 250 CD ARG A 16 -13.986 2.956 -9.246 1.00 2.39 C ATOM 251 NE ARG A 16 -13.834 4.387 -8.934 1.00 3.43 N ATOM 252 CZ ARG A 16 -13.446 4.928 -7.767 1.00 4.94 C ATOM 253 NH1 ARG A 16 -13.317 4.191 -6.665 1.00 5.61 N ATOM 254 NH2 ARG A 16 -13.084 6.212 -7.710 1.00 6.55 N ATOM 0 H ARG A 16 -9.329 3.318 -11.694 1.00 1.13 H new ATOM 0 HA ARG A 16 -11.689 4.736 -10.612 1.00 0.92 H new ATOM 0 HB2 ARG A 16 -10.947 1.865 -10.239 1.00 1.08 H new ATOM 0 HB3 ARG A 16 -11.474 2.774 -8.836 1.00 1.08 H new ATOM 0 HG2 ARG A 16 -13.199 3.071 -11.252 1.00 1.39 H new ATOM 0 HG3 ARG A 16 -13.157 1.461 -10.562 1.00 1.39 H new ATOM 0 HD2 ARG A 16 -15.006 2.760 -9.576 1.00 2.39 H new ATOM 0 HD3 ARG A 16 -13.824 2.366 -8.344 1.00 2.39 H new ATOM 0 HE ARG A 16 -14.047 5.040 -9.688 1.00 3.43 H new ATOM 0 HH11 ARG A 16 -13.514 3.191 -6.694 1.00 5.61 H new ATOM 0 HH12 ARG A 16 -13.021 4.627 -5.792 1.00 5.61 H new ATOM 0 HH21 ARG A 16 -13.102 6.785 -8.554 1.00 6.55 H new ATOM 0 HH22 ARG A 16 -12.790 6.620 -6.823 1.00 6.55 H new ATOM 268 N LYS A 17 -10.225 5.029 -8.391 1.00 0.61 N ATOM 269 CA LYS A 17 -9.434 5.627 -7.320 1.00 0.64 C ATOM 270 C LYS A 17 -10.128 5.248 -6.003 1.00 0.53 C ATOM 271 O LYS A 17 -11.261 5.686 -5.769 1.00 0.61 O ATOM 272 CB LYS A 17 -9.382 7.159 -7.452 1.00 0.74 C ATOM 273 CG LYS A 17 -8.494 7.645 -8.608 1.00 2.00 C ATOM 274 CD LYS A 17 -8.469 9.181 -8.739 1.00 2.31 C ATOM 275 CE LYS A 17 -8.023 9.932 -7.474 1.00 2.91 C ATOM 276 NZ LYS A 17 -6.660 9.565 -7.039 1.00 4.19 N ATOM 0 H LYS A 17 -11.204 4.939 -8.120 1.00 0.61 H new ATOM 0 HA LYS A 17 -8.407 5.264 -7.360 1.00 0.64 H new ATOM 0 HB2 LYS A 17 -10.394 7.538 -7.598 1.00 0.74 H new ATOM 0 HB3 LYS A 17 -9.014 7.584 -6.518 1.00 0.74 H new ATOM 0 HG2 LYS A 17 -7.478 7.282 -8.457 1.00 2.00 H new ATOM 0 HG3 LYS A 17 -8.852 7.211 -9.542 1.00 2.00 H new ATOM 0 HD2 LYS A 17 -7.802 9.450 -9.558 1.00 2.31 H new ATOM 0 HD3 LYS A 17 -9.466 9.524 -9.015 1.00 2.31 H new ATOM 0 HE2 LYS A 17 -8.063 11.005 -7.661 1.00 2.91 H new ATOM 0 HE3 LYS A 17 -8.725 9.723 -6.667 1.00 2.91 H new ATOM 0 HZ1 LYS A 17 -6.588 9.659 -6.006 1.00 4.19 H new ATOM 0 HZ2 LYS A 17 -6.462 8.581 -7.312 1.00 4.19 H new ATOM 0 HZ3 LYS A 17 -5.969 10.196 -7.493 1.00 4.19 H new ATOM 290 N ILE A 18 -9.505 4.386 -5.198 1.00 0.48 N ATOM 291 CA ILE A 18 -9.930 3.988 -3.865 1.00 0.33 C ATOM 292 C ILE A 18 -8.791 4.340 -2.900 1.00 0.29 C ATOM 293 O ILE A 18 -7.689 3.827 -3.093 1.00 0.38 O ATOM 294 CB ILE A 18 -10.212 2.468 -3.841 1.00 0.40 C ATOM 295 CG1 ILE A 18 -11.362 2.106 -4.793 1.00 0.61 C ATOM 296 CG2 ILE A 18 -10.597 2.016 -2.424 1.00 0.46 C ATOM 297 CD1 ILE A 18 -10.912 1.702 -6.200 1.00 1.08 C ATOM 0 H ILE A 18 -8.641 3.923 -5.480 1.00 0.48 H new ATOM 0 HA ILE A 18 -10.845 4.503 -3.573 1.00 0.33 H new ATOM 0 HB ILE A 18 -9.301 1.962 -4.161 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.934 1.286 -4.358 1.00 0.61 H new ATOM 0 HG13 ILE A 18 -12.036 2.959 -4.871 1.00 0.61 H new ATOM 0 HG21 ILE A 18 -10.792 0.944 -2.425 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -9.779 2.236 -1.737 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.493 2.548 -2.103 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -11.785 1.463 -6.807 1.00 1.08 H new ATOM 0 HD12 ILE A 18 -10.367 2.527 -6.658 1.00 1.08 H new ATOM 0 HD13 ILE A 18 -10.263 0.828 -6.138 1.00 1.08 H new ATOM 309 N PRO A 19 -9.020 5.159 -1.860 1.00 0.29 N ATOM 310 CA PRO A 19 -7.981 5.484 -0.897 1.00 0.35 C ATOM 311 C PRO A 19 -7.539 4.219 -0.158 1.00 0.36 C ATOM 312 O PRO A 19 -8.342 3.319 0.084 1.00 0.66 O ATOM 313 CB PRO A 19 -8.583 6.531 0.042 1.00 0.43 C ATOM 314 CG PRO A 19 -10.086 6.278 -0.057 1.00 0.42 C ATOM 315 CD PRO A 19 -10.272 5.806 -1.499 1.00 0.34 C ATOM 0 HA PRO A 19 -7.085 5.884 -1.372 1.00 0.35 H new ATOM 0 HB2 PRO A 19 -8.222 6.409 1.063 1.00 0.43 H new ATOM 0 HB3 PRO A 19 -8.325 7.544 -0.268 1.00 0.43 H new ATOM 0 HG2 PRO A 19 -10.414 5.524 0.658 1.00 0.42 H new ATOM 0 HG3 PRO A 19 -10.660 7.182 0.147 1.00 0.42 H new ATOM 0 HD2 PRO A 19 -11.110 5.113 -1.580 1.00 0.34 H new ATOM 0 HD3 PRO A 19 -10.486 6.644 -2.162 1.00 0.34 H new ATOM 323 N SER A 20 -6.249 4.106 0.158 1.00 0.20 N ATOM 324 CA SER A 20 -5.668 3.019 0.933 1.00 0.19 C ATOM 325 C SER A 20 -4.383 3.552 1.564 1.00 0.16 C ATOM 326 O SER A 20 -3.961 4.664 1.248 1.00 0.16 O ATOM 327 CB SER A 20 -5.357 1.810 0.030 1.00 0.24 C ATOM 328 OG SER A 20 -6.502 1.345 -0.659 1.00 0.38 O ATOM 0 H SER A 20 -5.557 4.797 -0.132 1.00 0.20 H new ATOM 0 HA SER A 20 -6.367 2.682 1.698 1.00 0.19 H new ATOM 0 HB2 SER A 20 -4.589 2.087 -0.692 1.00 0.24 H new ATOM 0 HB3 SER A 20 -4.948 1.002 0.637 1.00 0.24 H new ATOM 0 HG SER A 20 -7.285 1.863 -0.379 1.00 0.38 H new ATOM 334 N PHE A 21 -3.739 2.748 2.408 1.00 0.24 N ATOM 335 CA PHE A 21 -2.402 2.992 2.918 1.00 0.23 C ATOM 336 C PHE A 21 -1.492 1.899 2.366 1.00 0.26 C ATOM 337 O PHE A 21 -1.954 0.781 2.144 1.00 0.29 O ATOM 338 CB PHE A 21 -2.404 3.010 4.456 1.00 0.26 C ATOM 339 CG PHE A 21 -3.286 4.086 5.060 1.00 0.20 C ATOM 340 CD1 PHE A 21 -4.675 3.880 5.158 1.00 0.26 C ATOM 341 CD2 PHE A 21 -2.730 5.302 5.498 1.00 0.28 C ATOM 342 CE1 PHE A 21 -5.503 4.880 5.695 1.00 0.38 C ATOM 343 CE2 PHE A 21 -3.558 6.305 6.033 1.00 0.36 C ATOM 344 CZ PHE A 21 -4.944 6.095 6.129 1.00 0.40 C ATOM 0 H PHE A 21 -4.150 1.885 2.763 1.00 0.24 H new ATOM 0 HA PHE A 21 -2.038 3.968 2.597 1.00 0.23 H new ATOM 0 HB2 PHE A 21 -2.735 2.037 4.820 1.00 0.26 H new ATOM 0 HB3 PHE A 21 -1.382 3.152 4.809 1.00 0.26 H new ATOM 0 HD1 PHE A 21 -5.106 2.950 4.819 1.00 0.26 H new ATOM 0 HD2 PHE A 21 -1.665 5.465 5.423 1.00 0.28 H new ATOM 0 HE1 PHE A 21 -6.567 4.716 5.774 1.00 0.38 H new ATOM 0 HE2 PHE A 21 -3.128 7.237 6.370 1.00 0.36 H new ATOM 0 HZ PHE A 21 -5.580 6.867 6.536 1.00 0.40 H new ATOM 354 N TYR A 22 -0.219 2.209 2.122 1.00 0.29 N ATOM 355 CA TYR A 22 0.800 1.226 1.821 1.00 0.31 C ATOM 356 C TYR A 22 2.062 1.584 2.592 1.00 0.31 C ATOM 357 O TYR A 22 2.122 2.650 3.209 1.00 0.31 O ATOM 358 CB TYR A 22 1.051 1.132 0.317 1.00 0.26 C ATOM 359 CG TYR A 22 2.145 2.007 -0.264 1.00 0.34 C ATOM 360 CD1 TYR A 22 2.112 3.404 -0.101 1.00 0.63 C ATOM 361 CD2 TYR A 22 3.242 1.401 -0.906 1.00 0.48 C ATOM 362 CE1 TYR A 22 3.188 4.187 -0.553 1.00 0.88 C ATOM 363 CE2 TYR A 22 4.315 2.182 -1.355 1.00 0.75 C ATOM 364 CZ TYR A 22 4.275 3.574 -1.198 1.00 0.91 C ATOM 365 OH TYR A 22 5.318 4.332 -1.646 1.00 1.24 O ATOM 0 H TYR A 22 0.130 3.167 2.130 1.00 0.29 H new ATOM 0 HA TYR A 22 0.464 0.237 2.134 1.00 0.31 H new ATOM 0 HB2 TYR A 22 1.287 0.095 0.079 1.00 0.26 H new ATOM 0 HB3 TYR A 22 0.120 1.372 -0.196 1.00 0.26 H new ATOM 0 HD1 TYR A 22 1.261 3.874 0.371 1.00 0.63 H new ATOM 0 HD2 TYR A 22 3.256 0.331 -1.053 1.00 0.48 H new ATOM 0 HE1 TYR A 22 3.179 5.257 -0.405 1.00 0.88 H new ATOM 0 HE2 TYR A 22 5.170 1.713 -1.820 1.00 0.75 H new ATOM 0 HH TYR A 22 5.987 3.752 -2.067 1.00 1.24 H new ATOM 375 N TYR A 23 3.062 0.704 2.540 1.00 0.34 N ATOM 376 CA TYR A 23 4.321 0.905 3.234 1.00 0.30 C ATOM 377 C TYR A 23 5.409 1.268 2.229 1.00 0.36 C ATOM 378 O TYR A 23 5.809 0.426 1.425 1.00 0.40 O ATOM 379 CB TYR A 23 4.675 -0.358 4.015 1.00 0.28 C ATOM 380 CG TYR A 23 5.800 -0.125 4.997 1.00 0.30 C ATOM 381 CD1 TYR A 23 7.138 -0.311 4.605 1.00 0.35 C ATOM 382 CD2 TYR A 23 5.520 0.268 6.310 1.00 0.46 C ATOM 383 CE1 TYR A 23 8.160 -0.262 5.570 1.00 0.48 C ATOM 384 CE2 TYR A 23 6.554 0.457 7.236 1.00 0.57 C ATOM 385 CZ TYR A 23 7.862 0.100 6.892 1.00 0.55 C ATOM 386 OH TYR A 23 8.841 0.129 7.837 1.00 0.72 O ATOM 0 H TYR A 23 3.016 -0.168 2.013 1.00 0.34 H new ATOM 0 HA TYR A 23 4.233 1.729 3.942 1.00 0.30 H new ATOM 0 HB2 TYR A 23 3.794 -0.710 4.551 1.00 0.28 H new ATOM 0 HB3 TYR A 23 4.961 -1.146 3.318 1.00 0.28 H new ATOM 0 HD1 TYR A 23 7.379 -0.491 3.568 1.00 0.35 H new ATOM 0 HD2 TYR A 23 4.496 0.427 6.613 1.00 0.46 H new ATOM 0 HE1 TYR A 23 9.176 -0.503 5.293 1.00 0.48 H new ATOM 0 HE2 TYR A 23 6.343 0.876 8.209 1.00 0.57 H new ATOM 0 HH TYR A 23 8.523 0.622 8.622 1.00 0.72 H new ATOM 396 N LYS A 24 5.919 2.501 2.264 1.00 0.40 N ATOM 397 CA LYS A 24 6.992 2.885 1.355 1.00 0.48 C ATOM 398 C LYS A 24 8.310 2.303 1.878 1.00 0.42 C ATOM 399 O LYS A 24 9.049 3.005 2.563 1.00 0.46 O ATOM 400 CB LYS A 24 7.020 4.416 1.217 1.00 0.60 C ATOM 401 CG LYS A 24 8.094 4.896 0.226 1.00 0.81 C ATOM 402 CD LYS A 24 8.167 6.428 0.131 1.00 1.61 C ATOM 403 CE LYS A 24 7.486 7.016 -1.111 1.00 1.45 C ATOM 404 NZ LYS A 24 6.015 6.872 -1.102 1.00 2.68 N ATOM 0 H LYS A 24 5.611 3.236 2.901 1.00 0.40 H new ATOM 0 HA LYS A 24 6.830 2.482 0.355 1.00 0.48 H new ATOM 0 HB2 LYS A 24 6.042 4.766 0.887 1.00 0.60 H new ATOM 0 HB3 LYS A 24 7.205 4.863 2.194 1.00 0.60 H new ATOM 0 HG2 LYS A 24 9.065 4.508 0.532 1.00 0.81 H new ATOM 0 HG3 LYS A 24 7.883 4.484 -0.761 1.00 0.81 H new ATOM 0 HD2 LYS A 24 7.707 6.858 1.021 1.00 1.61 H new ATOM 0 HD3 LYS A 24 9.214 6.731 0.135 1.00 1.61 H new ATOM 0 HE2 LYS A 24 7.739 8.073 -1.188 1.00 1.45 H new ATOM 0 HE3 LYS A 24 7.885 6.528 -2.000 1.00 1.45 H new ATOM 0 HZ1 LYS A 24 5.624 7.244 -1.991 1.00 2.68 H new ATOM 0 HZ2 LYS A 24 5.765 5.867 -1.008 1.00 2.68 H new ATOM 0 HZ3 LYS A 24 5.619 7.404 -0.301 1.00 2.68 H new ATOM 418 N TRP A 25 8.627 1.043 1.552 1.00 0.46 N ATOM 419 CA TRP A 25 9.798 0.355 2.089 1.00 0.53 C ATOM 420 C TRP A 25 11.096 1.133 1.866 1.00 0.62 C ATOM 421 O TRP A 25 11.979 1.117 2.720 1.00 0.73 O ATOM 422 CB TRP A 25 9.904 -1.069 1.533 1.00 0.66 C ATOM 423 CG TRP A 25 10.999 -1.885 2.158 1.00 0.77 C ATOM 424 CD1 TRP A 25 12.237 -2.052 1.645 1.00 0.88 C ATOM 425 CD2 TRP A 25 11.006 -2.598 3.432 1.00 0.87 C ATOM 426 NE1 TRP A 25 13.036 -2.715 2.552 1.00 0.98 N ATOM 427 CE2 TRP A 25 12.329 -3.068 3.680 1.00 1.00 C ATOM 428 CE3 TRP A 25 10.029 -2.906 4.400 1.00 0.94 C ATOM 429 CZ2 TRP A 25 12.679 -3.747 4.857 1.00 1.16 C ATOM 430 CZ3 TRP A 25 10.358 -3.617 5.570 1.00 1.13 C ATOM 431 CH2 TRP A 25 11.682 -4.026 5.805 1.00 1.23 C ATOM 0 H TRP A 25 8.076 0.476 0.908 1.00 0.46 H new ATOM 0 HA TRP A 25 9.655 0.293 3.168 1.00 0.53 H new ATOM 0 HB2 TRP A 25 8.953 -1.579 1.683 1.00 0.66 H new ATOM 0 HB3 TRP A 25 10.071 -1.017 0.457 1.00 0.66 H new ATOM 0 HD1 TRP A 25 12.554 -1.716 0.669 1.00 0.88 H new ATOM 0 HE1 TRP A 25 14.025 -2.918 2.406 1.00 0.98 H new ATOM 0 HE3 TRP A 25 9.008 -2.591 4.241 1.00 0.94 H new ATOM 0 HZ2 TRP A 25 13.701 -4.051 5.031 1.00 1.16 H new ATOM 0 HZ3 TRP A 25 9.588 -3.849 6.291 1.00 1.13 H new ATOM 0 HH2 TRP A 25 11.932 -4.554 6.713 1.00 1.23 H new ATOM 442 N LYS A 26 11.203 1.834 0.733 1.00 0.68 N ATOM 443 CA LYS A 26 12.331 2.707 0.430 1.00 0.83 C ATOM 444 C LYS A 26 12.633 3.657 1.600 1.00 1.02 C ATOM 445 O LYS A 26 13.794 3.918 1.904 1.00 1.43 O ATOM 446 CB LYS A 26 12.018 3.489 -0.855 1.00 0.90 C ATOM 447 CG LYS A 26 13.250 4.257 -1.365 1.00 1.15 C ATOM 448 CD LYS A 26 12.921 5.042 -2.645 1.00 1.56 C ATOM 449 CE LYS A 26 14.165 5.705 -3.262 1.00 2.61 C ATOM 450 NZ LYS A 26 14.636 6.883 -2.500 1.00 4.10 N ATOM 0 H LYS A 26 10.499 1.808 -0.005 1.00 0.68 H new ATOM 0 HA LYS A 26 13.225 2.102 0.278 1.00 0.83 H new ATOM 0 HB2 LYS A 26 11.673 2.800 -1.626 1.00 0.90 H new ATOM 0 HB3 LYS A 26 11.204 4.189 -0.666 1.00 0.90 H new ATOM 0 HG2 LYS A 26 13.600 4.943 -0.594 1.00 1.15 H new ATOM 0 HG3 LYS A 26 14.063 3.558 -1.562 1.00 1.15 H new ATOM 0 HD2 LYS A 26 12.471 4.369 -3.375 1.00 1.56 H new ATOM 0 HD3 LYS A 26 12.179 5.808 -2.418 1.00 1.56 H new ATOM 0 HE2 LYS A 26 14.969 4.972 -3.319 1.00 2.61 H new ATOM 0 HE3 LYS A 26 13.938 6.008 -4.284 1.00 2.61 H new ATOM 0 HZ1 LYS A 26 15.475 7.285 -2.965 1.00 4.10 H new ATOM 0 HZ2 LYS A 26 13.882 7.599 -2.467 1.00 4.10 H new ATOM 0 HZ3 LYS A 26 14.882 6.594 -1.532 1.00 4.10 H new ATOM 464 N ALA A 27 11.581 4.199 2.223 1.00 0.76 N ATOM 465 CA ALA A 27 11.666 5.124 3.345 1.00 0.80 C ATOM 466 C ALA A 27 11.660 4.328 4.657 1.00 0.78 C ATOM 467 O ALA A 27 12.633 4.340 5.419 1.00 1.43 O ATOM 468 CB ALA A 27 10.478 6.087 3.255 1.00 0.82 C ATOM 0 H ALA A 27 10.620 3.996 1.948 1.00 0.76 H new ATOM 0 HA ALA A 27 12.589 5.703 3.316 1.00 0.80 H new ATOM 0 HB1 ALA A 27 10.517 6.792 4.085 1.00 0.82 H new ATOM 0 HB2 ALA A 27 10.523 6.633 2.313 1.00 0.82 H new ATOM 0 HB3 ALA A 27 9.547 5.522 3.303 1.00 0.82 H new ATOM 474 N LYS A 28 10.599 3.533 4.816 1.00 0.65 N ATOM 475 CA LYS A 28 10.201 2.689 5.932 1.00 0.68 C ATOM 476 C LYS A 28 9.191 3.434 6.797 1.00 0.72 C ATOM 477 O LYS A 28 9.500 3.891 7.893 1.00 1.05 O ATOM 478 CB LYS A 28 11.366 2.084 6.717 1.00 0.82 C ATOM 479 CG LYS A 28 12.223 1.205 5.795 1.00 0.90 C ATOM 480 CD LYS A 28 13.332 0.502 6.573 1.00 1.54 C ATOM 481 CE LYS A 28 14.240 1.484 7.332 1.00 2.72 C ATOM 482 NZ LYS A 28 14.640 2.645 6.502 1.00 3.38 N ATOM 0 H LYS A 28 9.914 3.462 4.063 1.00 0.65 H new ATOM 0 HA LYS A 28 9.712 1.806 5.521 1.00 0.68 H new ATOM 0 HB2 LYS A 28 11.977 2.878 7.146 1.00 0.82 H new ATOM 0 HB3 LYS A 28 10.985 1.490 7.548 1.00 0.82 H new ATOM 0 HG2 LYS A 28 11.592 0.463 5.307 1.00 0.90 H new ATOM 0 HG3 LYS A 28 12.661 1.819 5.008 1.00 0.90 H new ATOM 0 HD2 LYS A 28 12.886 -0.196 7.282 1.00 1.54 H new ATOM 0 HD3 LYS A 28 13.937 -0.087 5.883 1.00 1.54 H new ATOM 0 HE2 LYS A 28 13.721 1.840 8.222 1.00 2.72 H new ATOM 0 HE3 LYS A 28 15.133 0.960 7.672 1.00 2.72 H new ATOM 0 HZ1 LYS A 28 15.291 3.250 7.042 1.00 3.38 H new ATOM 0 HZ2 LYS A 28 15.114 2.308 5.640 1.00 3.38 H new ATOM 0 HZ3 LYS A 28 13.795 3.193 6.241 1.00 3.38 H new ATOM 496 N GLN A 29 7.965 3.552 6.255 1.00 0.60 N ATOM 497 CA GLN A 29 6.837 4.236 6.865 1.00 0.62 C ATOM 498 C GLN A 29 5.536 3.898 6.120 1.00 0.51 C ATOM 499 O GLN A 29 5.569 3.609 4.921 1.00 0.42 O ATOM 500 CB GLN A 29 7.098 5.750 6.891 1.00 0.62 C ATOM 501 CG GLN A 29 7.744 6.257 5.588 1.00 2.64 C ATOM 502 CD GLN A 29 7.900 7.771 5.529 1.00 3.27 C ATOM 503 OE1 GLN A 29 7.720 8.368 4.473 1.00 5.26 O ATOM 504 NE2 GLN A 29 8.257 8.407 6.641 1.00 1.91 N ATOM 0 H GLN A 29 7.736 3.154 5.344 1.00 0.60 H new ATOM 0 HA GLN A 29 6.722 3.894 7.894 1.00 0.62 H new ATOM 0 HB2 GLN A 29 6.157 6.275 7.055 1.00 0.62 H new ATOM 0 HB3 GLN A 29 7.748 5.989 7.733 1.00 0.62 H new ATOM 0 HG2 GLN A 29 8.725 5.795 5.476 1.00 2.64 H new ATOM 0 HG3 GLN A 29 7.139 5.930 4.742 1.00 2.64 H new ATOM 0 HE21 GLN A 29 8.400 7.883 7.505 1.00 1.91 H new ATOM 0 HE22 GLN A 29 8.388 9.418 6.630 1.00 1.91 H new ATOM 513 N CYS A 30 4.408 3.939 6.845 1.00 0.55 N ATOM 514 CA CYS A 30 3.062 3.688 6.322 1.00 0.44 C ATOM 515 C CYS A 30 2.441 5.006 5.886 1.00 0.49 C ATOM 516 O CYS A 30 2.510 5.973 6.643 1.00 0.58 O ATOM 517 CB CYS A 30 2.185 3.117 7.432 1.00 0.44 C ATOM 518 SG CYS A 30 2.577 1.451 7.964 1.00 0.46 S ATOM 0 H CYS A 30 4.410 4.155 7.842 1.00 0.55 H new ATOM 0 HA CYS A 30 3.130 2.992 5.486 1.00 0.44 H new ATOM 0 HB2 CYS A 30 2.251 3.778 8.296 1.00 0.44 H new ATOM 0 HB3 CYS A 30 1.149 3.135 7.095 1.00 0.44 H new ATOM 523 N LEU A 31 1.840 5.045 4.695 1.00 0.46 N ATOM 524 CA LEU A 31 1.472 6.281 4.006 1.00 0.38 C ATOM 525 C LEU A 31 0.158 6.088 3.242 1.00 0.32 C ATOM 526 O LEU A 31 -0.001 5.033 2.627 1.00 0.32 O ATOM 527 CB LEU A 31 2.543 6.659 2.967 1.00 0.36 C ATOM 528 CG LEU A 31 3.987 6.809 3.474 1.00 0.40 C ATOM 529 CD1 LEU A 31 4.869 7.170 2.274 1.00 0.44 C ATOM 530 CD2 LEU A 31 4.120 7.937 4.500 1.00 0.43 C ATOM 0 H LEU A 31 1.592 4.204 4.174 1.00 0.46 H new ATOM 0 HA LEU A 31 1.375 7.061 4.761 1.00 0.38 H new ATOM 0 HB2 LEU A 31 2.536 5.902 2.183 1.00 0.36 H new ATOM 0 HB3 LEU A 31 2.248 7.600 2.503 1.00 0.36 H new ATOM 0 HG LEU A 31 4.283 5.873 3.947 1.00 0.40 H new ATOM 0 HD11 LEU A 31 5.902 7.283 2.603 1.00 0.44 H new ATOM 0 HD12 LEU A 31 4.811 6.377 1.528 1.00 0.44 H new ATOM 0 HD13 LEU A 31 4.523 8.106 1.836 1.00 0.44 H new ATOM 0 HD21 LEU A 31 5.156 8.007 4.831 1.00 0.43 H new ATOM 0 HD22 LEU A 31 3.820 8.881 4.044 1.00 0.43 H new ATOM 0 HD23 LEU A 31 3.479 7.727 5.356 1.00 0.43 H new ATOM 542 N PRO A 32 -0.753 7.079 3.248 1.00 0.34 N ATOM 543 CA PRO A 32 -1.976 7.058 2.455 1.00 0.30 C ATOM 544 C PRO A 32 -1.667 7.264 0.969 1.00 0.34 C ATOM 545 O PRO A 32 -0.660 7.885 0.628 1.00 0.49 O ATOM 546 CB PRO A 32 -2.825 8.216 2.987 1.00 0.37 C ATOM 547 CG PRO A 32 -1.781 9.224 3.459 1.00 0.47 C ATOM 548 CD PRO A 32 -0.648 8.336 3.975 1.00 0.43 C ATOM 0 HA PRO A 32 -2.490 6.101 2.538 1.00 0.30 H new ATOM 0 HB2 PRO A 32 -3.467 8.634 2.212 1.00 0.37 H new ATOM 0 HB3 PRO A 32 -3.475 7.898 3.802 1.00 0.37 H new ATOM 0 HG2 PRO A 32 -1.448 9.870 2.646 1.00 0.47 H new ATOM 0 HG3 PRO A 32 -2.173 9.873 4.242 1.00 0.47 H new ATOM 0 HD2 PRO A 32 0.322 8.804 3.805 1.00 0.43 H new ATOM 0 HD3 PRO A 32 -0.739 8.173 5.049 1.00 0.43 H new ATOM 556 N PHE A 33 -2.546 6.779 0.088 1.00 0.24 N ATOM 557 CA PHE A 33 -2.525 7.019 -1.351 1.00 0.27 C ATOM 558 C PHE A 33 -3.847 6.503 -1.947 1.00 0.17 C ATOM 559 O PHE A 33 -4.655 5.943 -1.208 1.00 0.21 O ATOM 560 CB PHE A 33 -1.303 6.342 -1.992 1.00 0.40 C ATOM 561 CG PHE A 33 -1.430 4.842 -2.161 1.00 0.44 C ATOM 562 CD1 PHE A 33 -1.524 3.993 -1.045 1.00 0.44 C ATOM 563 CD2 PHE A 33 -1.663 4.331 -3.445 1.00 0.53 C ATOM 564 CE1 PHE A 33 -1.832 2.637 -1.233 1.00 0.45 C ATOM 565 CE2 PHE A 33 -1.881 2.960 -3.641 1.00 0.57 C ATOM 566 CZ PHE A 33 -1.925 2.109 -2.531 1.00 0.52 C ATOM 0 H PHE A 33 -3.323 6.184 0.374 1.00 0.24 H new ATOM 0 HA PHE A 33 -2.436 8.086 -1.557 1.00 0.27 H new ATOM 0 HB2 PHE A 33 -1.126 6.791 -2.969 1.00 0.40 H new ATOM 0 HB3 PHE A 33 -0.425 6.553 -1.381 1.00 0.40 H new ATOM 0 HD1 PHE A 33 -1.360 4.381 -0.051 1.00 0.44 H new ATOM 0 HD2 PHE A 33 -1.675 5.000 -4.292 1.00 0.53 H new ATOM 0 HE1 PHE A 33 -1.998 1.998 -0.378 1.00 0.45 H new ATOM 0 HE2 PHE A 33 -2.013 2.565 -4.637 1.00 0.57 H new ATOM 0 HZ PHE A 33 -2.031 1.044 -2.673 1.00 0.52 H new ATOM 576 N ASP A 34 -4.070 6.668 -3.259 1.00 0.18 N ATOM 577 CA ASP A 34 -5.205 6.080 -3.969 1.00 0.22 C ATOM 578 C ASP A 34 -4.713 4.894 -4.783 1.00 0.28 C ATOM 579 O ASP A 34 -3.833 5.054 -5.624 1.00 0.37 O ATOM 580 CB ASP A 34 -5.831 7.079 -4.954 1.00 0.35 C ATOM 581 CG ASP A 34 -6.906 7.953 -4.340 1.00 0.57 C ATOM 582 OD1 ASP A 34 -7.902 7.386 -3.848 1.00 2.04 O ATOM 583 OD2 ASP A 34 -6.765 9.184 -4.524 1.00 1.54 O ATOM 0 H ASP A 34 -3.458 7.220 -3.860 1.00 0.18 H new ATOM 0 HA ASP A 34 -5.948 5.788 -3.227 1.00 0.22 H new ATOM 0 HB2 ASP A 34 -5.045 7.717 -5.359 1.00 0.35 H new ATOM 0 HB3 ASP A 34 -6.258 6.529 -5.792 1.00 0.35 H new ATOM 588 N TYR A 35 -5.324 3.732 -4.584 1.00 0.30 N ATOM 589 CA TYR A 35 -5.183 2.580 -5.452 1.00 0.33 C ATOM 590 C TYR A 35 -6.178 2.691 -6.600 1.00 0.32 C ATOM 591 O TYR A 35 -7.259 3.244 -6.411 1.00 0.30 O ATOM 592 CB TYR A 35 -5.467 1.339 -4.612 1.00 0.35 C ATOM 593 CG TYR A 35 -5.481 0.039 -5.393 1.00 0.36 C ATOM 594 CD1 TYR A 35 -4.389 -0.306 -6.202 1.00 0.39 C ATOM 595 CD2 TYR A 35 -6.593 -0.814 -5.339 1.00 0.48 C ATOM 596 CE1 TYR A 35 -4.445 -1.437 -7.026 1.00 0.48 C ATOM 597 CE2 TYR A 35 -6.567 -2.038 -6.028 1.00 0.60 C ATOM 598 CZ TYR A 35 -5.521 -2.328 -6.916 1.00 0.59 C ATOM 599 OH TYR A 35 -5.576 -3.448 -7.695 1.00 0.86 O ATOM 0 H TYR A 35 -5.946 3.566 -3.793 1.00 0.30 H new ATOM 0 HA TYR A 35 -4.180 2.522 -5.876 1.00 0.33 H new ATOM 0 HB2 TYR A 35 -4.715 1.268 -3.826 1.00 0.35 H new ATOM 0 HB3 TYR A 35 -6.432 1.462 -4.119 1.00 0.35 H new ATOM 0 HD1 TYR A 35 -3.498 0.305 -6.190 1.00 0.39 H new ATOM 0 HD2 TYR A 35 -7.466 -0.531 -4.770 1.00 0.48 H new ATOM 0 HE1 TYR A 35 -3.660 -1.622 -7.745 1.00 0.48 H new ATOM 0 HE2 TYR A 35 -7.356 -2.759 -5.873 1.00 0.60 H new ATOM 0 HH TYR A 35 -6.508 -3.738 -7.785 1.00 0.86 H new ATOM 609 N SER A 36 -5.842 2.170 -7.784 1.00 0.43 N ATOM 610 CA SER A 36 -6.741 2.297 -8.918 1.00 0.61 C ATOM 611 C SER A 36 -7.926 1.345 -8.760 1.00 0.77 C ATOM 612 O SER A 36 -9.069 1.781 -8.676 1.00 1.09 O ATOM 613 CB SER A 36 -5.996 2.105 -10.240 1.00 0.72 C ATOM 614 OG SER A 36 -5.529 0.776 -10.367 1.00 0.76 O ATOM 0 H SER A 36 -4.974 1.669 -7.973 1.00 0.43 H new ATOM 0 HA SER A 36 -7.142 3.310 -8.942 1.00 0.61 H new ATOM 0 HB2 SER A 36 -6.657 2.344 -11.073 1.00 0.72 H new ATOM 0 HB3 SER A 36 -5.155 2.797 -10.292 1.00 0.72 H new ATOM 0 HG SER A 36 -4.675 0.683 -9.895 1.00 0.76 H new ATOM 620 N GLY A 37 -7.653 0.040 -8.722 1.00 0.79 N ATOM 621 CA GLY A 37 -8.665 -0.994 -8.547 1.00 0.84 C ATOM 622 C GLY A 37 -8.127 -2.354 -8.985 1.00 0.66 C ATOM 623 O GLY A 37 -8.240 -3.347 -8.267 1.00 0.89 O ATOM 0 H GLY A 37 -6.707 -0.330 -8.814 1.00 0.79 H new ATOM 0 HA2 GLY A 37 -8.971 -1.038 -7.502 1.00 0.84 H new ATOM 0 HA3 GLY A 37 -9.552 -0.744 -9.128 1.00 0.84 H new ATOM 627 N CYS A 38 -7.483 -2.383 -10.149 1.00 0.67 N ATOM 628 CA CYS A 38 -6.867 -3.558 -10.745 1.00 0.55 C ATOM 629 C CYS A 38 -5.375 -3.319 -10.934 1.00 0.84 C ATOM 630 O CYS A 38 -4.951 -2.204 -11.224 1.00 1.61 O ATOM 631 CB CYS A 38 -7.537 -3.943 -12.070 1.00 0.97 C ATOM 632 SG CYS A 38 -7.576 -2.754 -13.448 1.00 1.30 S ATOM 0 H CYS A 38 -7.373 -1.549 -10.726 1.00 0.67 H new ATOM 0 HA CYS A 38 -7.008 -4.398 -10.065 1.00 0.55 H new ATOM 0 HB2 CYS A 38 -7.043 -4.844 -12.433 1.00 0.97 H new ATOM 0 HB3 CYS A 38 -8.569 -4.213 -11.845 1.00 0.97 H new ATOM 637 N GLY A 39 -4.590 -4.383 -10.755 1.00 0.63 N ATOM 638 CA GLY A 39 -3.143 -4.388 -10.942 1.00 0.84 C ATOM 639 C GLY A 39 -2.345 -3.967 -9.701 1.00 0.84 C ATOM 640 O GLY A 39 -1.184 -3.584 -9.828 1.00 1.54 O ATOM 0 H GLY A 39 -4.957 -5.290 -10.467 1.00 0.63 H new ATOM 0 HA2 GLY A 39 -2.830 -5.389 -11.238 1.00 0.84 H new ATOM 0 HA3 GLY A 39 -2.892 -3.719 -11.765 1.00 0.84 H new ATOM 644 N GLY A 40 -2.931 -4.050 -8.502 1.00 0.51 N ATOM 645 CA GLY A 40 -2.208 -3.825 -7.257 1.00 0.39 C ATOM 646 C GLY A 40 -1.448 -5.071 -6.803 1.00 0.54 C ATOM 647 O GLY A 40 -1.878 -6.194 -7.051 1.00 1.57 O ATOM 0 H GLY A 40 -3.918 -4.275 -8.373 1.00 0.51 H new ATOM 0 HA2 GLY A 40 -1.507 -3.001 -7.389 1.00 0.39 H new ATOM 0 HA3 GLY A 40 -2.910 -3.525 -6.479 1.00 0.39 H new ATOM 651 N ASN A 41 -0.333 -4.861 -6.097 1.00 0.87 N ATOM 652 CA ASN A 41 0.398 -5.890 -5.357 1.00 0.76 C ATOM 653 C ASN A 41 -0.163 -6.036 -3.933 1.00 0.77 C ATOM 654 O ASN A 41 -1.180 -5.426 -3.597 1.00 0.85 O ATOM 655 CB ASN A 41 1.900 -5.550 -5.346 1.00 0.78 C ATOM 656 CG ASN A 41 2.232 -4.224 -4.659 1.00 0.92 C ATOM 657 OD1 ASN A 41 1.426 -3.662 -3.922 1.00 1.05 O ATOM 658 ND2 ASN A 41 3.407 -3.677 -4.936 1.00 1.01 N ATOM 0 H ASN A 41 0.098 -3.940 -6.023 1.00 0.87 H new ATOM 0 HA ASN A 41 0.269 -6.852 -5.853 1.00 0.76 H new ATOM 0 HB2 ASN A 41 2.440 -6.353 -4.844 1.00 0.78 H new ATOM 0 HB3 ASN A 41 2.262 -5.516 -6.374 1.00 0.78 H new ATOM 0 HD21 ASN A 41 3.656 -2.773 -4.535 1.00 1.01 H new ATOM 0 HD22 ASN A 41 4.062 -4.160 -5.550 1.00 1.01 H new ATOM 665 N ALA A 42 0.524 -6.796 -3.075 1.00 0.72 N ATOM 666 CA ALA A 42 0.108 -7.040 -1.697 1.00 0.73 C ATOM 667 C ALA A 42 0.379 -5.865 -0.750 1.00 0.75 C ATOM 668 O ALA A 42 -0.130 -5.871 0.368 1.00 0.80 O ATOM 669 CB ALA A 42 0.784 -8.323 -1.195 1.00 0.75 C ATOM 0 H ALA A 42 1.396 -7.264 -3.324 1.00 0.72 H new ATOM 0 HA ALA A 42 -0.976 -7.157 -1.698 1.00 0.73 H new ATOM 0 HB1 ALA A 42 0.480 -8.515 -0.166 1.00 0.75 H new ATOM 0 HB2 ALA A 42 0.486 -9.162 -1.824 1.00 0.75 H new ATOM 0 HB3 ALA A 42 1.867 -8.204 -1.238 1.00 0.75 H new ATOM 675 N ASN A 43 1.154 -4.851 -1.153 1.00 0.76 N ATOM 676 CA ASN A 43 1.421 -3.724 -0.264 1.00 0.68 C ATOM 677 C ASN A 43 0.206 -2.796 -0.260 1.00 0.61 C ATOM 678 O ASN A 43 0.199 -1.774 -0.946 1.00 0.68 O ATOM 679 CB ASN A 43 2.712 -2.992 -0.666 1.00 0.68 C ATOM 680 CG ASN A 43 3.287 -2.170 0.483 1.00 0.51 C ATOM 681 OD1 ASN A 43 2.597 -1.851 1.448 1.00 0.55 O ATOM 682 ND2 ASN A 43 4.550 -1.790 0.371 1.00 0.44 N ATOM 0 H ASN A 43 1.597 -4.791 -2.070 1.00 0.76 H new ATOM 0 HA ASN A 43 1.582 -4.088 0.751 1.00 0.68 H new ATOM 0 HB2 ASN A 43 3.453 -3.720 -0.997 1.00 0.68 H new ATOM 0 HB3 ASN A 43 2.508 -2.337 -1.513 1.00 0.68 H new ATOM 0 HD21 ASN A 43 4.976 -1.216 1.098 1.00 0.44 H new ATOM 0 HD22 ASN A 43 5.097 -2.071 -0.443 1.00 0.44 H new ATOM 689 N ARG A 44 -0.857 -3.182 0.450 1.00 0.55 N ATOM 690 CA ARG A 44 -2.078 -2.388 0.522 1.00 0.45 C ATOM 691 C ARG A 44 -2.839 -2.707 1.806 1.00 0.47 C ATOM 692 O ARG A 44 -3.052 -3.874 2.125 1.00 0.60 O ATOM 693 CB ARG A 44 -2.923 -2.654 -0.729 1.00 0.52 C ATOM 694 CG ARG A 44 -3.570 -1.375 -1.279 1.00 0.49 C ATOM 695 CD ARG A 44 -4.157 -1.578 -2.686 1.00 0.36 C ATOM 696 NE ARG A 44 -3.271 -2.385 -3.535 1.00 1.07 N ATOM 697 CZ ARG A 44 -2.095 -1.958 -4.014 1.00 2.77 C ATOM 698 NH1 ARG A 44 -1.939 -0.694 -4.393 1.00 3.93 N ATOM 699 NH2 ARG A 44 -1.080 -2.811 -4.095 1.00 3.49 N ATOM 0 H ARG A 44 -0.892 -4.049 0.987 1.00 0.55 H new ATOM 0 HA ARG A 44 -1.835 -1.326 0.550 1.00 0.45 H new ATOM 0 HB2 ARG A 44 -2.296 -3.101 -1.500 1.00 0.52 H new ATOM 0 HB3 ARG A 44 -3.702 -3.379 -0.491 1.00 0.52 H new ATOM 0 HG2 ARG A 44 -4.359 -1.049 -0.602 1.00 0.49 H new ATOM 0 HG3 ARG A 44 -2.827 -0.578 -1.309 1.00 0.49 H new ATOM 0 HD2 ARG A 44 -5.129 -2.066 -2.608 1.00 0.36 H new ATOM 0 HD3 ARG A 44 -4.324 -0.608 -3.154 1.00 0.36 H new ATOM 0 HE ARG A 44 -3.570 -3.330 -3.775 1.00 1.07 H new ATOM 0 HH11 ARG A 44 -2.718 -0.040 -4.320 1.00 3.93 H new ATOM 0 HH12 ARG A 44 -1.040 -0.378 -4.756 1.00 3.93 H new ATOM 0 HH21 ARG A 44 -1.201 -3.778 -3.794 1.00 3.49 H new ATOM 0 HH22 ARG A 44 -0.179 -2.499 -4.458 1.00 3.49 H new ATOM 713 N PHE A 45 -3.238 -1.657 2.523 1.00 0.43 N ATOM 714 CA PHE A 45 -3.832 -1.697 3.848 1.00 0.51 C ATOM 715 C PHE A 45 -4.989 -0.710 3.872 1.00 0.43 C ATOM 716 O PHE A 45 -4.884 0.372 3.295 1.00 0.32 O ATOM 717 CB PHE A 45 -2.744 -1.335 4.857 1.00 0.59 C ATOM 718 CG PHE A 45 -1.563 -2.293 4.869 1.00 0.67 C ATOM 719 CD1 PHE A 45 -1.704 -3.583 5.411 1.00 0.77 C ATOM 720 CD2 PHE A 45 -0.317 -1.893 4.354 1.00 0.75 C ATOM 721 CE1 PHE A 45 -0.574 -4.402 5.584 1.00 0.86 C ATOM 722 CE2 PHE A 45 0.812 -2.716 4.506 1.00 0.92 C ATOM 723 CZ PHE A 45 0.689 -3.955 5.159 1.00 0.95 C ATOM 0 H PHE A 45 -3.148 -0.704 2.170 1.00 0.43 H new ATOM 0 HA PHE A 45 -4.221 -2.683 4.102 1.00 0.51 H new ATOM 0 HB2 PHE A 45 -2.381 -0.331 4.639 1.00 0.59 H new ATOM 0 HB3 PHE A 45 -3.184 -1.305 5.854 1.00 0.59 H new ATOM 0 HD1 PHE A 45 -2.681 -3.945 5.695 1.00 0.77 H new ATOM 0 HD2 PHE A 45 -0.227 -0.948 3.839 1.00 0.75 H new ATOM 0 HE1 PHE A 45 -0.677 -5.374 6.043 1.00 0.86 H new ATOM 0 HE2 PHE A 45 1.770 -2.398 4.123 1.00 0.92 H new ATOM 0 HZ PHE A 45 1.564 -4.563 5.334 1.00 0.95 H new ATOM 733 N LYS A 46 -6.097 -1.075 4.514 1.00 0.54 N ATOM 734 CA LYS A 46 -7.217 -0.162 4.678 1.00 0.55 C ATOM 735 C LYS A 46 -6.881 0.928 5.691 1.00 0.48 C ATOM 736 O LYS A 46 -7.451 2.015 5.614 1.00 0.50 O ATOM 737 CB LYS A 46 -8.487 -0.915 5.086 1.00 0.70 C ATOM 738 CG LYS A 46 -9.067 -1.667 3.884 1.00 1.57 C ATOM 739 CD LYS A 46 -10.440 -2.247 4.252 1.00 2.18 C ATOM 740 CE LYS A 46 -11.202 -2.778 3.030 1.00 3.12 C ATOM 741 NZ LYS A 46 -11.553 -1.704 2.074 1.00 3.68 N ATOM 0 H LYS A 46 -6.239 -1.997 4.927 1.00 0.54 H new ATOM 0 HA LYS A 46 -7.407 0.314 3.716 1.00 0.55 H new ATOM 0 HB2 LYS A 46 -8.260 -1.617 5.888 1.00 0.70 H new ATOM 0 HB3 LYS A 46 -9.225 -0.214 5.476 1.00 0.70 H new ATOM 0 HG2 LYS A 46 -9.162 -0.993 3.032 1.00 1.57 H new ATOM 0 HG3 LYS A 46 -8.392 -2.468 3.583 1.00 1.57 H new ATOM 0 HD2 LYS A 46 -10.308 -3.054 4.973 1.00 2.18 H new ATOM 0 HD3 LYS A 46 -11.036 -1.477 4.741 1.00 2.18 H new ATOM 0 HE2 LYS A 46 -10.594 -3.527 2.523 1.00 3.12 H new ATOM 0 HE3 LYS A 46 -12.112 -3.277 3.362 1.00 3.12 H new ATOM 0 HZ1 LYS A 46 -12.259 -2.059 1.397 1.00 3.68 H new ATOM 0 HZ2 LYS A 46 -11.947 -0.893 2.592 1.00 3.68 H new ATOM 0 HZ3 LYS A 46 -10.700 -1.405 1.560 1.00 3.68 H new ATOM 755 N THR A 47 -5.963 0.654 6.620 1.00 0.45 N ATOM 756 CA THR A 47 -5.610 1.600 7.669 1.00 0.38 C ATOM 757 C THR A 47 -4.101 1.777 7.761 1.00 0.33 C ATOM 758 O THR A 47 -3.310 0.950 7.306 1.00 0.46 O ATOM 759 CB THR A 47 -6.208 1.192 9.025 1.00 0.41 C ATOM 760 OG1 THR A 47 -5.598 0.018 9.496 1.00 0.60 O ATOM 761 CG2 THR A 47 -7.725 0.996 8.967 1.00 0.54 C ATOM 0 H THR A 47 -5.449 -0.226 6.663 1.00 0.45 H new ATOM 0 HA THR A 47 -6.044 2.563 7.401 1.00 0.38 H new ATOM 0 HB THR A 47 -6.011 2.014 9.713 1.00 0.41 H new ATOM 0 HG1 THR A 47 -6.054 -0.762 9.117 1.00 0.60 H new ATOM 0 HG21 THR A 47 -8.093 0.709 9.952 1.00 0.54 H new ATOM 0 HG22 THR A 47 -8.201 1.927 8.659 1.00 0.54 H new ATOM 0 HG23 THR A 47 -7.963 0.212 8.248 1.00 0.54 H new ATOM 769 N ILE A 48 -3.709 2.881 8.386 1.00 0.30 N ATOM 770 CA ILE A 48 -2.327 3.143 8.730 1.00 0.27 C ATOM 771 C ILE A 48 -1.927 2.277 9.919 1.00 0.37 C ATOM 772 O ILE A 48 -0.781 1.843 10.001 1.00 0.50 O ATOM 773 CB ILE A 48 -2.149 4.653 8.980 1.00 0.29 C ATOM 774 CG1 ILE A 48 -0.830 5.209 8.437 1.00 0.71 C ATOM 775 CG2 ILE A 48 -2.443 5.062 10.428 1.00 0.38 C ATOM 776 CD1 ILE A 48 0.303 5.128 9.441 1.00 1.43 C ATOM 0 H ILE A 48 -4.351 3.622 8.668 1.00 0.30 H new ATOM 0 HA ILE A 48 -1.658 2.875 7.912 1.00 0.27 H new ATOM 0 HB ILE A 48 -2.921 5.140 8.385 1.00 0.29 H new ATOM 0 HG12 ILE A 48 -0.552 4.658 7.538 1.00 0.71 H new ATOM 0 HG13 ILE A 48 -0.974 6.249 8.142 1.00 0.71 H new ATOM 0 HG21 ILE A 48 -2.300 6.137 10.539 1.00 0.38 H new ATOM 0 HG22 ILE A 48 -3.473 4.806 10.676 1.00 0.38 H new ATOM 0 HG23 ILE A 48 -1.766 4.535 11.100 1.00 0.38 H new ATOM 0 HD11 ILE A 48 1.211 5.537 8.998 1.00 1.43 H new ATOM 0 HD12 ILE A 48 0.043 5.702 10.330 1.00 1.43 H new ATOM 0 HD13 ILE A 48 0.471 4.087 9.717 1.00 1.43 H new ATOM 788 N GLU A 49 -2.858 2.021 10.846 1.00 0.36 N ATOM 789 CA GLU A 49 -2.534 1.233 12.015 1.00 0.43 C ATOM 790 C GLU A 49 -2.336 -0.232 11.638 1.00 0.46 C ATOM 791 O GLU A 49 -1.405 -0.847 12.151 1.00 0.51 O ATOM 792 CB GLU A 49 -3.547 1.444 13.146 1.00 0.55 C ATOM 793 CG GLU A 49 -4.985 1.044 12.792 1.00 1.89 C ATOM 794 CD GLU A 49 -5.677 0.467 14.012 1.00 3.17 C ATOM 795 OE1 GLU A 49 -5.444 -0.742 14.238 1.00 4.35 O ATOM 796 OE2 GLU A 49 -6.352 1.237 14.726 1.00 3.86 O ATOM 0 H GLU A 49 -3.823 2.347 10.801 1.00 0.36 H new ATOM 0 HA GLU A 49 -1.582 1.583 12.415 1.00 0.43 H new ATOM 0 HB2 GLU A 49 -3.227 0.870 14.016 1.00 0.55 H new ATOM 0 HB3 GLU A 49 -3.536 2.495 13.436 1.00 0.55 H new ATOM 0 HG2 GLU A 49 -5.534 1.913 12.429 1.00 1.89 H new ATOM 0 HG3 GLU A 49 -4.979 0.311 11.986 1.00 1.89 H new ATOM 803 N GLU A 50 -3.148 -0.795 10.731 1.00 0.46 N ATOM 804 CA GLU A 50 -2.948 -2.184 10.338 1.00 0.55 C ATOM 805 C GLU A 50 -1.592 -2.290 9.638 1.00 0.49 C ATOM 806 O GLU A 50 -0.800 -3.169 9.976 1.00 0.58 O ATOM 807 CB GLU A 50 -4.133 -2.746 9.528 1.00 0.70 C ATOM 808 CG GLU A 50 -4.112 -2.314 8.062 1.00 2.00 C ATOM 809 CD GLU A 50 -5.440 -2.487 7.348 1.00 2.94 C ATOM 810 OE1 GLU A 50 -6.414 -1.889 7.846 1.00 3.67 O ATOM 811 OE2 GLU A 50 -5.442 -3.058 6.239 1.00 4.06 O ATOM 0 H GLU A 50 -3.925 -0.321 10.271 1.00 0.46 H new ATOM 0 HA GLU A 50 -2.924 -2.825 11.219 1.00 0.55 H new ATOM 0 HB2 GLU A 50 -4.118 -3.835 9.581 1.00 0.70 H new ATOM 0 HB3 GLU A 50 -5.067 -2.417 9.985 1.00 0.70 H new ATOM 0 HG2 GLU A 50 -3.815 -1.267 8.007 1.00 2.00 H new ATOM 0 HG3 GLU A 50 -3.350 -2.889 7.535 1.00 2.00 H new ATOM 818 N CYS A 51 -1.288 -1.353 8.728 1.00 0.40 N ATOM 819 CA CYS A 51 0.014 -1.276 8.083 1.00 0.35 C ATOM 820 C CYS A 51 1.123 -1.243 9.122 1.00 0.33 C ATOM 821 O CYS A 51 2.015 -2.092 9.102 1.00 0.33 O ATOM 822 CB CYS A 51 0.099 -0.063 7.148 1.00 0.35 C ATOM 823 SG CYS A 51 1.741 0.253 6.479 1.00 0.41 S ATOM 0 H CYS A 51 -1.943 -0.632 8.425 1.00 0.40 H new ATOM 0 HA CYS A 51 0.143 -2.171 7.474 1.00 0.35 H new ATOM 0 HB2 CYS A 51 -0.595 -0.210 6.320 1.00 0.35 H new ATOM 0 HB3 CYS A 51 -0.235 0.822 7.690 1.00 0.35 H new ATOM 828 N ARG A 52 1.072 -0.271 10.039 1.00 0.35 N ATOM 829 CA ARG A 52 2.129 -0.111 11.025 1.00 0.38 C ATOM 830 C ARG A 52 2.269 -1.392 11.848 1.00 0.40 C ATOM 831 O ARG A 52 3.375 -1.890 12.019 1.00 0.40 O ATOM 832 CB ARG A 52 1.863 1.146 11.864 1.00 0.54 C ATOM 833 CG ARG A 52 3.090 1.557 12.692 1.00 0.70 C ATOM 834 CD ARG A 52 2.908 2.938 13.335 1.00 0.89 C ATOM 835 NE ARG A 52 2.844 4.012 12.325 1.00 1.22 N ATOM 836 CZ ARG A 52 2.836 5.329 12.595 1.00 2.18 C ATOM 837 NH1 ARG A 52 2.854 5.747 13.866 1.00 2.51 N ATOM 838 NH2 ARG A 52 2.811 6.220 11.598 1.00 3.27 N ATOM 0 H ARG A 52 0.314 0.408 10.114 1.00 0.35 H new ATOM 0 HA ARG A 52 3.093 0.042 10.540 1.00 0.38 H new ATOM 0 HB2 ARG A 52 1.578 1.967 11.206 1.00 0.54 H new ATOM 0 HB3 ARG A 52 1.020 0.965 12.531 1.00 0.54 H new ATOM 0 HG2 ARG A 52 3.269 0.815 13.470 1.00 0.70 H new ATOM 0 HG3 ARG A 52 3.973 1.567 12.053 1.00 0.70 H new ATOM 0 HD2 ARG A 52 1.994 2.944 13.929 1.00 0.89 H new ATOM 0 HD3 ARG A 52 3.734 3.132 14.019 1.00 0.89 H new ATOM 0 HE ARG A 52 2.803 3.733 11.345 1.00 1.22 H new ATOM 0 HH11 ARG A 52 2.874 5.067 14.626 1.00 2.51 H new ATOM 0 HH12 ARG A 52 2.848 6.745 14.075 1.00 2.51 H new ATOM 0 HH21 ARG A 52 2.798 5.901 10.629 1.00 3.27 H new ATOM 0 HH22 ARG A 52 2.805 7.218 11.806 1.00 3.27 H new ATOM 852 N ARG A 53 1.152 -1.951 12.310 1.00 0.46 N ATOM 853 CA ARG A 53 1.143 -3.123 13.177 1.00 0.53 C ATOM 854 C ARG A 53 1.688 -4.357 12.454 1.00 0.54 C ATOM 855 O ARG A 53 2.355 -5.191 13.059 1.00 0.65 O ATOM 856 CB ARG A 53 -0.287 -3.375 13.662 1.00 0.62 C ATOM 857 CG ARG A 53 -0.330 -4.341 14.854 1.00 1.38 C ATOM 858 CD ARG A 53 -1.726 -4.955 15.007 1.00 2.17 C ATOM 859 NE ARG A 53 -2.786 -3.927 14.954 1.00 2.94 N ATOM 860 CZ ARG A 53 -3.245 -3.206 15.992 1.00 3.75 C ATOM 861 NH1 ARG A 53 -2.738 -3.389 17.214 1.00 3.94 N ATOM 862 NH2 ARG A 53 -4.206 -2.297 15.831 1.00 5.30 N ATOM 0 H ARG A 53 0.221 -1.598 12.090 1.00 0.46 H new ATOM 0 HA ARG A 53 1.794 -2.933 14.031 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.745 -2.428 13.947 1.00 0.62 H new ATOM 0 HB3 ARG A 53 -0.880 -3.783 12.844 1.00 0.62 H new ATOM 0 HG2 ARG A 53 0.407 -5.132 14.714 1.00 1.38 H new ATOM 0 HG3 ARG A 53 -0.059 -3.811 15.767 1.00 1.38 H new ATOM 0 HD2 ARG A 53 -1.890 -5.687 14.216 1.00 2.17 H new ATOM 0 HD3 ARG A 53 -1.786 -5.490 15.955 1.00 2.17 H new ATOM 0 HE ARG A 53 -3.210 -3.747 14.044 1.00 2.94 H new ATOM 0 HH11 ARG A 53 -2.000 -4.077 17.362 1.00 3.94 H new ATOM 0 HH12 ARG A 53 -3.089 -2.840 17.999 1.00 3.94 H new ATOM 0 HH21 ARG A 53 -4.608 -2.138 14.907 1.00 5.30 H new ATOM 0 HH22 ARG A 53 -4.540 -1.761 16.632 1.00 5.30 H new ATOM 876 N THR A 54 1.356 -4.503 11.172 1.00 0.49 N ATOM 877 CA THR A 54 1.781 -5.651 10.389 1.00 0.56 C ATOM 878 C THR A 54 3.268 -5.523 10.070 1.00 0.41 C ATOM 879 O THR A 54 4.037 -6.480 10.211 1.00 0.46 O ATOM 880 CB THR A 54 0.939 -5.739 9.108 1.00 0.70 C ATOM 881 OG1 THR A 54 -0.429 -5.809 9.445 1.00 0.84 O ATOM 882 CG2 THR A 54 1.278 -6.990 8.298 1.00 0.97 C ATOM 0 H THR A 54 0.789 -3.831 10.655 1.00 0.49 H new ATOM 0 HA THR A 54 1.631 -6.569 10.956 1.00 0.56 H new ATOM 0 HB THR A 54 1.157 -4.852 8.514 1.00 0.70 H new ATOM 0 HG1 THR A 54 -0.719 -4.949 9.814 1.00 0.84 H new ATOM 0 HG21 THR A 54 0.663 -7.019 7.399 1.00 0.97 H new ATOM 0 HG22 THR A 54 2.331 -6.967 8.017 1.00 0.97 H new ATOM 0 HG23 THR A 54 1.082 -7.877 8.900 1.00 0.97 H new ATOM 890 N CYS A 55 3.674 -4.352 9.566 1.00 0.34 N ATOM 891 CA CYS A 55 5.023 -4.199 9.061 1.00 0.37 C ATOM 892 C CYS A 55 6.015 -3.860 10.166 1.00 0.37 C ATOM 893 O CYS A 55 7.007 -4.568 10.358 1.00 0.57 O ATOM 894 CB CYS A 55 5.109 -3.267 7.862 1.00 0.46 C ATOM 895 SG CYS A 55 6.724 -3.447 7.059 1.00 1.41 S ATOM 0 H CYS A 55 3.092 -3.517 9.502 1.00 0.34 H new ATOM 0 HA CYS A 55 5.322 -5.175 8.679 1.00 0.37 H new ATOM 0 HB2 CYS A 55 4.313 -3.496 7.154 1.00 0.46 H new ATOM 0 HB3 CYS A 55 4.964 -2.235 8.181 1.00 0.46 H new ATOM 900 N VAL A 56 5.740 -2.780 10.890 1.00 0.35 N ATOM 901 CA VAL A 56 6.571 -2.279 11.974 1.00 0.53 C ATOM 902 C VAL A 56 6.238 -3.078 13.247 1.00 0.74 C ATOM 903 O VAL A 56 5.447 -4.019 13.200 1.00 0.71 O ATOM 904 CB VAL A 56 6.352 -0.747 12.092 1.00 0.51 C ATOM 905 CG1 VAL A 56 7.369 -0.035 12.998 1.00 0.73 C ATOM 906 CG2 VAL A 56 6.439 -0.094 10.704 1.00 0.43 C ATOM 0 H VAL A 56 4.907 -2.213 10.732 1.00 0.35 H new ATOM 0 HA VAL A 56 7.636 -2.421 11.793 1.00 0.53 H new ATOM 0 HB VAL A 56 5.365 -0.634 12.540 1.00 0.51 H new ATOM 0 HG11 VAL A 56 7.146 1.032 13.027 1.00 0.73 H new ATOM 0 HG12 VAL A 56 7.308 -0.446 14.006 1.00 0.73 H new ATOM 0 HG13 VAL A 56 8.374 -0.185 12.605 1.00 0.73 H new ATOM 0 HG21 VAL A 56 6.284 0.981 10.797 1.00 0.43 H new ATOM 0 HG22 VAL A 56 7.423 -0.283 10.274 1.00 0.43 H new ATOM 0 HG23 VAL A 56 5.672 -0.516 10.055 1.00 0.43 H new ATOM 916 N GLY A 57 6.857 -2.745 14.379 1.00 1.08 N ATOM 917 CA GLY A 57 6.506 -3.228 15.698 1.00 1.39 C ATOM 918 C GLY A 57 6.973 -2.152 16.671 1.00 2.80 C ATOM 919 O GLY A 57 6.264 -1.908 17.642 1.00 3.36 O ATOM 0 H GLY A 57 7.650 -2.103 14.394 1.00 1.08 H new ATOM 0 HA2 GLY A 57 5.432 -3.391 15.782 1.00 1.39 H new ATOM 0 HA3 GLY A 57 6.991 -4.182 15.907 1.00 1.39 H new