USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 145:sc= -0.287 (180deg=-1.8!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= -0.328 (180deg=-1.65!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= -2.77! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.31 X(o=-0.31,f=-0.11) USER MOD Single : A 40 GLN : amide:sc= -1.37 K(o=-1.4,f=-2.1!) USER MOD Single : A 41 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.6!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.762 K(o=-0.76,f=-4.4!) USER MOD Single : A 48 HIS :FLIP no HE2:sc= 0.0508 F(o=-0.51,f=0.051) USER MOD Single : A 57 THR OG1 : rot -34:sc= 0.195 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.904 -9.496 -8.072 1.00 0.00 N ATOM 60 CA GLY A 7 5.834 -8.828 -7.356 1.00 0.00 C ATOM 61 C GLY A 7 4.466 -9.148 -7.926 1.00 0.00 C ATOM 62 O GLY A 7 4.356 -9.697 -9.022 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.865 -9.122 -6.307 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.995 -7.751 -7.390 1.00 0.00 H new ATOM 66 N ARG A 8 3.421 -8.806 -7.179 1.00 0.00 N ATOM 67 CA ARG A 8 2.054 -9.064 -7.616 1.00 0.00 C ATOM 68 C ARG A 8 1.298 -7.757 -7.837 1.00 0.00 C ATOM 69 O ARG A 8 1.478 -6.777 -7.113 1.00 0.00 O ATOM 70 CB ARG A 8 1.319 -9.922 -6.584 1.00 0.00 C ATOM 71 CG ARG A 8 1.551 -11.414 -6.757 1.00 0.00 C ATOM 72 CD ARG A 8 0.428 -12.228 -6.134 1.00 0.00 C ATOM 73 NE ARG A 8 0.443 -13.617 -6.586 1.00 0.00 N ATOM 74 CZ ARG A 8 -0.390 -14.547 -6.132 1.00 0.00 C ATOM 75 NH1 ARG A 8 -1.299 -14.237 -5.217 1.00 0.00 N ATOM 76 NH2 ARG A 8 -0.314 -15.789 -6.592 1.00 0.00 N ATOM 0 H ARG A 8 3.495 -8.350 -6.269 1.00 0.00 H new ATOM 0 HA ARG A 8 2.098 -9.603 -8.562 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.638 -9.627 -5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.250 -9.719 -6.650 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.628 -11.651 -7.818 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.500 -11.691 -6.299 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.519 -12.199 -5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.531 -11.775 -6.386 1.00 0.00 H new ATOM 0 HE ARG A 8 1.131 -13.888 -7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.359 -13.283 -4.861 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.938 -14.952 -4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.385 -16.031 -7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.954 -16.502 -6.243 1.00 0.00 H new ATOM 90 N PRO A 9 0.432 -7.739 -8.861 1.00 0.00 N ATOM 91 CA PRO A 9 -0.368 -6.559 -9.201 1.00 0.00 C ATOM 92 C PRO A 9 -1.442 -6.267 -8.159 1.00 0.00 C ATOM 93 O PRO A 9 -2.275 -7.122 -7.856 1.00 0.00 O ATOM 94 CB PRO A 9 -1.008 -6.938 -10.538 1.00 0.00 C ATOM 95 CG PRO A 9 -1.049 -8.427 -10.530 1.00 0.00 C ATOM 96 CD PRO A 9 0.167 -8.870 -9.765 1.00 0.00 C ATOM 0 HA PRO A 9 0.238 -5.654 -9.245 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.008 -6.515 -10.632 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.423 -6.563 -11.378 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.961 -8.790 -10.057 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.037 -8.823 -11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.019 -9.791 -9.212 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.011 -9.061 -10.428 1.00 0.00 H new ATOM 104 N ALA A 10 -1.419 -5.055 -7.614 1.00 0.00 N ATOM 105 CA ALA A 10 -2.393 -4.651 -6.608 1.00 0.00 C ATOM 106 C ALA A 10 -2.969 -3.275 -6.924 1.00 0.00 C ATOM 107 O ALA A 10 -2.247 -2.369 -7.341 1.00 0.00 O ATOM 108 CB ALA A 10 -1.757 -4.654 -5.226 1.00 0.00 C ATOM 0 H ALA A 10 -0.736 -4.336 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.211 -5.371 -6.621 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.496 -4.350 -4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.399 -5.657 -4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.919 -3.957 -5.210 1.00 0.00 H new ATOM 114 N ARG A 11 -4.275 -3.125 -6.724 1.00 0.00 N ATOM 115 CA ARG A 11 -4.948 -1.859 -6.990 1.00 0.00 C ATOM 116 C ARG A 11 -5.425 -1.214 -5.692 1.00 0.00 C ATOM 117 O ARG A 11 -6.029 -1.872 -4.845 1.00 0.00 O ATOM 118 CB ARG A 11 -6.135 -2.077 -7.930 1.00 0.00 C ATOM 119 CG ARG A 11 -6.993 -0.837 -8.125 1.00 0.00 C ATOM 120 CD ARG A 11 -8.069 -1.063 -9.174 1.00 0.00 C ATOM 121 NE ARG A 11 -9.124 -0.055 -9.104 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.045 0.112 -10.046 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.042 -0.658 -11.125 1.00 0.00 N ATOM 124 NH2 ARG A 11 -10.972 1.052 -9.910 1.00 0.00 N ATOM 0 H ARG A 11 -4.887 -3.864 -6.379 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.233 -1.189 -7.467 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.764 -2.408 -8.900 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.757 -2.881 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.458 -0.563 -7.178 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.362 -0.000 -8.424 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.617 -1.046 -10.166 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.504 -2.053 -9.039 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.155 0.554 -8.286 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.331 -1.381 -11.233 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.751 -0.527 -11.847 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.977 1.647 -9.081 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.679 1.180 -10.634 1.00 0.00 H new ATOM 138 N ALA A 12 -5.148 0.077 -5.543 1.00 0.00 N ATOM 139 CA ALA A 12 -5.549 0.812 -4.349 1.00 0.00 C ATOM 140 C ALA A 12 -7.060 1.020 -4.315 1.00 0.00 C ATOM 141 O ALA A 12 -7.631 1.650 -5.205 1.00 0.00 O ATOM 142 CB ALA A 12 -4.829 2.150 -4.286 1.00 0.00 C ATOM 0 H ALA A 12 -4.648 0.636 -6.234 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.270 0.221 -3.477 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.138 2.688 -3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.752 1.983 -4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.080 2.740 -5.168 1.00 0.00 H new ATOM 148 N LYS A 13 -7.702 0.484 -3.282 1.00 0.00 N ATOM 149 CA LYS A 13 -9.147 0.611 -3.131 1.00 0.00 C ATOM 150 C LYS A 13 -9.517 1.981 -2.570 1.00 0.00 C ATOM 151 O LYS A 13 -10.522 2.573 -2.965 1.00 0.00 O ATOM 152 CB LYS A 13 -9.683 -0.489 -2.212 1.00 0.00 C ATOM 153 CG LYS A 13 -9.666 -1.870 -2.843 1.00 0.00 C ATOM 154 CD LYS A 13 -10.781 -2.747 -2.296 1.00 0.00 C ATOM 155 CE LYS A 13 -10.567 -3.067 -0.825 1.00 0.00 C ATOM 156 NZ LYS A 13 -11.499 -4.126 -0.347 1.00 0.00 N ATOM 0 H LYS A 13 -7.245 -0.042 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.601 0.506 -4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.089 -0.509 -1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.705 -0.243 -1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.771 -1.778 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.703 -2.345 -2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.739 -2.242 -2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.830 -3.674 -2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.538 -3.392 -0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.709 -2.163 -0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.322 -4.316 0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.481 -3.806 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.346 -4.996 -0.895 1.00 0.00 H new ATOM 170 N PHE A 14 -8.699 2.479 -1.649 1.00 0.00 N ATOM 171 CA PHE A 14 -8.941 3.780 -1.035 1.00 0.00 C ATOM 172 C PHE A 14 -7.660 4.609 -0.997 1.00 0.00 C ATOM 173 O PHE A 14 -6.584 4.126 -1.348 1.00 0.00 O ATOM 174 CB PHE A 14 -9.490 3.604 0.382 1.00 0.00 C ATOM 175 CG PHE A 14 -10.560 2.555 0.484 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.882 2.866 0.213 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.242 1.257 0.851 1.00 0.00 C ATOM 178 CE1 PHE A 14 -12.869 1.902 0.308 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.224 0.289 0.946 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.539 0.612 0.673 1.00 0.00 C ATOM 0 H PHE A 14 -7.863 2.002 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.678 4.309 -1.640 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.670 3.342 1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.892 4.556 0.728 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.145 3.873 -0.076 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.215 0.999 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.897 2.158 0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.963 -0.719 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.308 -0.143 0.745 1.00 0.00 H new ATOM 190 N ASP A 15 -7.786 5.861 -0.570 1.00 0.00 N ATOM 191 CA ASP A 15 -6.640 6.759 -0.485 1.00 0.00 C ATOM 192 C ASP A 15 -5.846 6.507 0.793 1.00 0.00 C ATOM 193 O ASP A 15 -6.399 6.517 1.892 1.00 0.00 O ATOM 194 CB ASP A 15 -7.102 8.216 -0.534 1.00 0.00 C ATOM 195 CG ASP A 15 -8.249 8.492 0.418 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.415 7.721 1.387 1.00 0.00 O ATOM 197 OD2 ASP A 15 -8.981 9.479 0.194 1.00 0.00 O ATOM 0 H ASP A 15 -8.670 6.277 -0.277 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.992 6.563 -1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.264 8.868 -0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.410 8.463 -1.550 1.00 0.00 H new ATOM 202 N PHE A 16 -4.545 6.280 0.640 1.00 0.00 N ATOM 203 CA PHE A 16 -3.675 6.023 1.781 1.00 0.00 C ATOM 204 C PHE A 16 -2.575 7.076 1.874 1.00 0.00 C ATOM 205 O PHE A 16 -1.806 7.273 0.933 1.00 0.00 O ATOM 206 CB PHE A 16 -3.054 4.629 1.672 1.00 0.00 C ATOM 207 CG PHE A 16 -2.232 4.244 2.869 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.813 4.145 4.123 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.877 3.981 2.740 1.00 0.00 C ATOM 210 CE1 PHE A 16 -2.060 3.790 5.226 1.00 0.00 C ATOM 211 CE2 PHE A 16 -0.119 3.625 3.840 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.711 3.531 5.084 1.00 0.00 C ATOM 0 H PHE A 16 -4.071 6.269 -0.263 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.280 6.074 2.686 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.849 3.896 1.536 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.426 4.588 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.867 4.348 4.240 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.408 4.055 1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.526 3.715 6.198 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.935 3.421 3.726 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.120 3.255 5.945 1.00 0.00 H new ATOM 222 N LYS A 17 -2.506 7.752 3.016 1.00 0.00 N ATOM 223 CA LYS A 17 -1.501 8.785 3.235 1.00 0.00 C ATOM 224 C LYS A 17 -0.331 8.243 4.050 1.00 0.00 C ATOM 225 O LYS A 17 -0.418 8.119 5.271 1.00 0.00 O ATOM 226 CB LYS A 17 -2.122 9.986 3.952 1.00 0.00 C ATOM 227 CG LYS A 17 -3.043 10.811 3.070 1.00 0.00 C ATOM 228 CD LYS A 17 -3.574 12.031 3.804 1.00 0.00 C ATOM 229 CE LYS A 17 -4.838 11.705 4.584 1.00 0.00 C ATOM 230 NZ LYS A 17 -4.535 11.023 5.873 1.00 0.00 N ATOM 0 H LYS A 17 -3.135 7.603 3.805 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.127 9.104 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.682 9.632 4.817 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.324 10.626 4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.505 11.128 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.878 10.194 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.811 12.407 4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.782 12.826 3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.390 12.624 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.484 11.068 3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.220 11.325 6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.600 9.993 5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.574 11.274 6.181 1.00 0.00 H new ATOM 244 N ALA A 18 0.762 7.922 3.366 1.00 0.00 N ATOM 245 CA ALA A 18 1.950 7.396 4.028 1.00 0.00 C ATOM 246 C ALA A 18 2.414 8.327 5.144 1.00 0.00 C ATOM 247 O ALA A 18 2.922 9.417 4.883 1.00 0.00 O ATOM 248 CB ALA A 18 3.067 7.184 3.017 1.00 0.00 C ATOM 0 H ALA A 18 0.850 8.017 2.354 1.00 0.00 H new ATOM 0 HA ALA A 18 1.692 6.436 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.948 6.791 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.740 6.475 2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.315 8.134 2.544 1.00 0.00 H new ATOM 254 N GLN A 19 2.236 7.888 6.386 1.00 0.00 N ATOM 255 CA GLN A 19 2.636 8.684 7.540 1.00 0.00 C ATOM 256 C GLN A 19 4.108 9.071 7.451 1.00 0.00 C ATOM 257 O GLN A 19 4.474 10.223 7.687 1.00 0.00 O ATOM 258 CB GLN A 19 2.377 7.909 8.834 1.00 0.00 C ATOM 259 CG GLN A 19 0.918 7.903 9.258 1.00 0.00 C ATOM 260 CD GLN A 19 0.552 9.103 10.109 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.746 10.249 9.703 1.00 0.00 O ATOM 262 NE2 GLN A 19 0.020 8.846 11.298 1.00 0.00 N ATOM 0 H GLN A 19 1.818 6.987 6.618 1.00 0.00 H new ATOM 0 HA GLN A 19 2.040 9.596 7.545 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.713 6.880 8.705 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.977 8.343 9.634 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.286 7.886 8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.710 6.990 9.816 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.123 7.881 11.595 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.245 9.614 11.915 1.00 0.00 H new ATOM 271 N THR A 20 4.951 8.101 7.110 1.00 0.00 N ATOM 272 CA THR A 20 6.384 8.340 6.991 1.00 0.00 C ATOM 273 C THR A 20 6.981 7.538 5.841 1.00 0.00 C ATOM 274 O THR A 20 6.302 6.714 5.226 1.00 0.00 O ATOM 275 CB THR A 20 7.123 7.978 8.293 1.00 0.00 C ATOM 276 OG1 THR A 20 6.976 6.580 8.568 1.00 0.00 O ATOM 277 CG2 THR A 20 6.588 8.789 9.463 1.00 0.00 C ATOM 0 H THR A 20 4.666 7.142 6.911 1.00 0.00 H new ATOM 0 HA THR A 20 6.512 9.404 6.793 1.00 0.00 H new ATOM 0 HB THR A 20 8.179 8.213 8.162 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.450 6.358 9.396 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.125 8.516 10.371 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.729 9.851 9.264 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.526 8.582 9.594 1.00 0.00 H new ATOM 285 N LEU A 21 8.255 7.782 5.555 1.00 0.00 N ATOM 286 CA LEU A 21 8.945 7.081 4.477 1.00 0.00 C ATOM 287 C LEU A 21 8.659 5.584 4.531 1.00 0.00 C ATOM 288 O LEU A 21 8.389 4.956 3.507 1.00 0.00 O ATOM 289 CB LEU A 21 10.453 7.327 4.565 1.00 0.00 C ATOM 290 CG LEU A 21 11.271 6.925 3.338 1.00 0.00 C ATOM 291 CD1 LEU A 21 10.888 7.776 2.138 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.760 7.047 3.627 1.00 0.00 C ATOM 0 H LEU A 21 8.831 8.460 6.054 1.00 0.00 H new ATOM 0 HA LEU A 21 8.574 7.469 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.617 8.388 4.755 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.840 6.785 5.428 1.00 0.00 H new ATOM 0 HG LEU A 21 11.050 5.884 3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.481 7.475 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.830 7.638 1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.079 8.826 2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.327 6.757 2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.997 8.079 3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.024 6.393 4.458 1.00 0.00 H new ATOM 304 N LYS A 22 8.718 5.018 5.731 1.00 0.00 N ATOM 305 CA LYS A 22 8.462 3.595 5.920 1.00 0.00 C ATOM 306 C LYS A 22 7.263 3.144 5.093 1.00 0.00 C ATOM 307 O LYS A 22 7.311 2.109 4.428 1.00 0.00 O ATOM 308 CB LYS A 22 8.218 3.292 7.400 1.00 0.00 C ATOM 309 CG LYS A 22 8.002 1.817 7.692 1.00 0.00 C ATOM 310 CD LYS A 22 9.321 1.073 7.812 1.00 0.00 C ATOM 311 CE LYS A 22 9.197 -0.139 8.722 1.00 0.00 C ATOM 312 NZ LYS A 22 10.522 -0.755 9.009 1.00 0.00 N ATOM 0 H LYS A 22 8.941 5.523 6.588 1.00 0.00 H new ATOM 0 HA LYS A 22 9.341 3.045 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.070 3.648 7.980 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.346 3.852 7.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.436 1.707 8.617 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.403 1.372 6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.651 0.755 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.085 1.745 8.202 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.724 0.157 9.658 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.546 -0.878 8.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.395 -1.578 9.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.963 -1.060 8.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.135 -0.058 9.477 1.00 0.00 H new ATOM 326 N GLU A 23 6.190 3.927 5.139 1.00 0.00 N ATOM 327 CA GLU A 23 4.979 3.606 4.393 1.00 0.00 C ATOM 328 C GLU A 23 4.952 4.342 3.056 1.00 0.00 C ATOM 329 O GLU A 23 5.668 5.325 2.862 1.00 0.00 O ATOM 330 CB GLU A 23 3.737 3.968 5.211 1.00 0.00 C ATOM 331 CG GLU A 23 3.421 2.969 6.311 1.00 0.00 C ATOM 332 CD GLU A 23 2.724 3.608 7.497 1.00 0.00 C ATOM 333 OE1 GLU A 23 3.392 4.344 8.252 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.510 3.371 7.668 1.00 0.00 O ATOM 0 H GLU A 23 6.135 4.787 5.684 1.00 0.00 H new ATOM 0 HA GLU A 23 4.977 2.533 4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.880 4.953 5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.880 4.042 4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.790 2.177 5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.346 2.500 6.647 1.00 0.00 H new ATOM 341 N LEU A 24 4.123 3.859 2.138 1.00 0.00 N ATOM 342 CA LEU A 24 4.002 4.470 0.818 1.00 0.00 C ATOM 343 C LEU A 24 2.567 4.911 0.552 1.00 0.00 C ATOM 344 O LEU A 24 1.608 4.189 0.826 1.00 0.00 O ATOM 345 CB LEU A 24 4.455 3.487 -0.263 1.00 0.00 C ATOM 346 CG LEU A 24 4.263 3.946 -1.709 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.469 4.745 -2.181 1.00 0.00 C ATOM 348 CD2 LEU A 24 4.024 2.751 -2.620 1.00 0.00 C ATOM 0 H LEU A 24 3.524 3.046 2.283 1.00 0.00 H new ATOM 0 HA LEU A 24 4.643 5.351 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.512 3.270 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.914 2.551 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 24 3.386 4.592 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.314 5.063 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.596 5.622 -1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.362 4.123 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.889 3.096 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.882 2.080 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.129 2.219 -2.296 1.00 0.00 H new ATOM 360 N PRO A 25 2.413 6.125 0.001 1.00 0.00 N ATOM 361 CA PRO A 25 1.098 6.689 -0.317 1.00 0.00 C ATOM 362 C PRO A 25 0.425 5.968 -1.481 1.00 0.00 C ATOM 363 O PRO A 25 1.095 5.471 -2.387 1.00 0.00 O ATOM 364 CB PRO A 25 1.416 8.137 -0.697 1.00 0.00 C ATOM 365 CG PRO A 25 2.830 8.104 -1.166 1.00 0.00 C ATOM 366 CD PRO A 25 3.512 7.040 -0.352 1.00 0.00 C ATOM 0 HA PRO A 25 0.402 6.596 0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.748 8.497 -1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.297 8.805 0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.883 7.875 -2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.311 9.072 -1.024 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.289 6.533 -0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.989 7.456 0.535 1.00 0.00 H new ATOM 374 N LEU A 26 -0.902 5.916 -1.450 1.00 0.00 N ATOM 375 CA LEU A 26 -1.666 5.256 -2.503 1.00 0.00 C ATOM 376 C LEU A 26 -2.926 6.048 -2.838 1.00 0.00 C ATOM 377 O LEU A 26 -3.604 6.560 -1.947 1.00 0.00 O ATOM 378 CB LEU A 26 -2.040 3.836 -2.075 1.00 0.00 C ATOM 379 CG LEU A 26 -0.890 2.960 -1.576 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.427 1.751 -0.826 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.011 2.522 -2.738 1.00 0.00 C ATOM 0 H LEU A 26 -1.471 6.323 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.042 5.207 -3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.789 3.901 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.511 3.335 -2.921 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.282 3.548 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.595 1.139 -0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.014 2.085 0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.058 1.161 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.802 1.900 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.607 1.952 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.403 3.401 -3.233 1.00 0.00 H new ATOM 393 N GLN A 27 -3.235 6.141 -4.127 1.00 0.00 N ATOM 394 CA GLN A 27 -4.415 6.868 -4.579 1.00 0.00 C ATOM 395 C GLN A 27 -5.485 5.908 -5.088 1.00 0.00 C ATOM 396 O GLN A 27 -5.177 4.899 -5.722 1.00 0.00 O ATOM 397 CB GLN A 27 -4.038 7.861 -5.681 1.00 0.00 C ATOM 398 CG GLN A 27 -5.233 8.403 -6.447 1.00 0.00 C ATOM 399 CD GLN A 27 -4.975 9.774 -7.038 1.00 0.00 C ATOM 400 OE1 GLN A 27 -4.758 9.913 -8.242 1.00 0.00 O ATOM 401 NE2 GLN A 27 -4.996 10.798 -6.192 1.00 0.00 N ATOM 0 H GLN A 27 -2.685 5.722 -4.877 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.820 7.416 -3.728 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.494 8.694 -5.237 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.359 7.374 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.491 7.710 -7.247 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.094 8.455 -5.780 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.180 10.638 -5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.828 11.745 -6.533 1.00 0.00 H new ATOM 410 N LYS A 28 -6.743 6.229 -4.807 1.00 0.00 N ATOM 411 CA LYS A 28 -7.860 5.396 -5.236 1.00 0.00 C ATOM 412 C LYS A 28 -7.746 5.055 -6.718 1.00 0.00 C ATOM 413 O LYS A 28 -7.960 5.908 -7.579 1.00 0.00 O ATOM 414 CB LYS A 28 -9.187 6.108 -4.966 1.00 0.00 C ATOM 415 CG LYS A 28 -10.401 5.338 -5.455 1.00 0.00 C ATOM 416 CD LYS A 28 -11.697 6.004 -5.023 1.00 0.00 C ATOM 417 CE LYS A 28 -12.089 5.597 -3.611 1.00 0.00 C ATOM 418 NZ LYS A 28 -11.477 6.488 -2.587 1.00 0.00 N ATOM 0 H LYS A 28 -7.015 7.061 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.830 4.468 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.285 6.282 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.169 7.086 -5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.373 5.266 -6.542 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.367 4.320 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.585 7.087 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.494 5.734 -5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.174 5.624 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.778 4.568 -3.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.124 6.583 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.577 6.079 -2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.302 7.425 -3.002 1.00 0.00 H new ATOM 432 N GLY A 29 -7.409 3.802 -7.009 1.00 0.00 N ATOM 433 CA GLY A 29 -7.274 3.371 -8.389 1.00 0.00 C ATOM 434 C GLY A 29 -5.841 3.431 -8.877 1.00 0.00 C ATOM 435 O GLY A 29 -5.583 3.809 -10.020 1.00 0.00 O ATOM 0 H GLY A 29 -7.227 3.078 -6.314 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.645 2.351 -8.486 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.898 3.999 -9.025 1.00 0.00 H new ATOM 439 N ASP A 30 -4.906 3.059 -8.010 1.00 0.00 N ATOM 440 CA ASP A 30 -3.490 3.072 -8.359 1.00 0.00 C ATOM 441 C ASP A 30 -2.942 1.652 -8.462 1.00 0.00 C ATOM 442 O ASP A 30 -3.250 0.797 -7.631 1.00 0.00 O ATOM 443 CB ASP A 30 -2.694 3.866 -7.321 1.00 0.00 C ATOM 444 CG ASP A 30 -2.771 5.362 -7.553 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.796 5.828 -8.093 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.805 6.067 -7.195 1.00 0.00 O ATOM 0 H ASP A 30 -5.103 2.745 -7.060 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.385 3.553 -9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.071 3.636 -6.325 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.651 3.550 -7.348 1.00 0.00 H new ATOM 451 N ILE A 31 -2.131 1.409 -9.485 1.00 0.00 N ATOM 452 CA ILE A 31 -1.541 0.093 -9.696 1.00 0.00 C ATOM 453 C ILE A 31 -0.166 -0.004 -9.043 1.00 0.00 C ATOM 454 O ILE A 31 0.675 0.881 -9.207 1.00 0.00 O ATOM 455 CB ILE A 31 -1.408 -0.231 -11.196 1.00 0.00 C ATOM 456 CG1 ILE A 31 -2.770 -0.125 -11.885 1.00 0.00 C ATOM 457 CG2 ILE A 31 -0.817 -1.620 -11.387 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.740 -1.212 -11.476 1.00 0.00 C ATOM 0 H ILE A 31 -1.867 2.106 -10.181 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.212 -0.631 -9.234 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.734 0.494 -11.652 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.209 0.847 -11.658 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.626 -0.165 -12.965 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.729 -1.835 -12.452 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.170 -1.662 -10.926 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.468 -2.360 -10.920 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.684 -1.074 -12.003 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.322 -2.186 -11.729 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.914 -1.159 -10.401 1.00 0.00 H new ATOM 470 N VAL A 32 0.057 -1.085 -8.303 1.00 0.00 N ATOM 471 CA VAL A 32 1.331 -1.300 -7.627 1.00 0.00 C ATOM 472 C VAL A 32 1.740 -2.768 -7.679 1.00 0.00 C ATOM 473 O VAL A 32 0.918 -3.642 -7.956 1.00 0.00 O ATOM 474 CB VAL A 32 1.269 -0.847 -6.156 1.00 0.00 C ATOM 475 CG1 VAL A 32 1.107 0.663 -6.069 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.137 -1.556 -5.428 1.00 0.00 C ATOM 0 H VAL A 32 -0.628 -1.826 -8.156 1.00 0.00 H new ATOM 0 HA VAL A 32 2.074 -0.700 -8.153 1.00 0.00 H new ATOM 0 HB VAL A 32 2.207 -1.116 -5.671 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.065 0.965 -5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.955 1.148 -6.553 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.185 0.959 -6.569 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.108 -1.224 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.811 -1.320 -5.911 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.302 -2.633 -5.460 1.00 0.00 H new ATOM 486 N TYR A 33 3.013 -3.031 -7.410 1.00 0.00 N ATOM 487 CA TYR A 33 3.532 -4.394 -7.427 1.00 0.00 C ATOM 488 C TYR A 33 4.070 -4.790 -6.055 1.00 0.00 C ATOM 489 O TYR A 33 5.090 -4.271 -5.603 1.00 0.00 O ATOM 490 CB TYR A 33 4.636 -4.528 -8.478 1.00 0.00 C ATOM 491 CG TYR A 33 4.119 -4.843 -9.863 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.795 -6.144 -10.226 1.00 0.00 C ATOM 493 CD2 TYR A 33 3.954 -3.839 -10.809 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.323 -6.437 -11.491 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.481 -4.122 -12.076 1.00 0.00 C ATOM 496 CZ TYR A 33 3.167 -5.422 -12.412 1.00 0.00 C ATOM 497 OH TYR A 33 2.696 -5.709 -13.673 1.00 0.00 O ATOM 0 H TYR A 33 3.705 -2.319 -7.177 1.00 0.00 H new ATOM 0 HA TYR A 33 2.712 -5.065 -7.683 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.206 -3.599 -8.515 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.326 -5.313 -8.170 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.914 -6.941 -9.507 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.200 -2.820 -10.550 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.078 -7.455 -11.757 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.358 -3.329 -12.799 1.00 0.00 H new ATOM 0 HH TYR A 33 2.644 -4.883 -14.198 1.00 0.00 H new ATOM 507 N ILE A 34 3.375 -5.713 -5.400 1.00 0.00 N ATOM 508 CA ILE A 34 3.782 -6.181 -4.081 1.00 0.00 C ATOM 509 C ILE A 34 4.906 -7.207 -4.184 1.00 0.00 C ATOM 510 O ILE A 34 4.694 -8.332 -4.638 1.00 0.00 O ATOM 511 CB ILE A 34 2.600 -6.806 -3.316 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.487 -5.774 -3.122 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.066 -7.348 -1.973 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.150 -6.387 -2.766 1.00 0.00 C ATOM 0 H ILE A 34 2.528 -6.152 -5.761 1.00 0.00 H new ATOM 0 HA ILE A 34 4.139 -5.309 -3.533 1.00 0.00 H new ATOM 0 HB ILE A 34 2.204 -7.635 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.780 -5.079 -2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.379 -5.192 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.220 -7.786 -1.444 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.828 -8.110 -2.133 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.484 -6.536 -1.378 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.591 -5.597 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.165 -7.060 -3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.242 -6.946 -1.835 1.00 0.00 H new ATOM 526 N TYR A 35 6.100 -6.812 -3.758 1.00 0.00 N ATOM 527 CA TYR A 35 7.258 -7.696 -3.802 1.00 0.00 C ATOM 528 C TYR A 35 7.215 -8.709 -2.662 1.00 0.00 C ATOM 529 O TYR A 35 7.540 -9.883 -2.845 1.00 0.00 O ATOM 530 CB TYR A 35 8.551 -6.883 -3.727 1.00 0.00 C ATOM 531 CG TYR A 35 8.602 -5.734 -4.709 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.456 -5.953 -6.073 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.795 -4.429 -4.272 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.502 -4.906 -6.974 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.841 -3.376 -5.165 1.00 0.00 C ATOM 536 CZ TYR A 35 8.694 -3.620 -6.515 1.00 0.00 C ATOM 537 OH TYR A 35 8.740 -2.574 -7.409 1.00 0.00 O ATOM 0 H TYR A 35 6.291 -5.885 -3.378 1.00 0.00 H new ATOM 0 HA TYR A 35 7.232 -8.238 -4.747 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.666 -6.491 -2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.397 -7.545 -3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.304 -6.959 -6.436 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.911 -4.235 -3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.388 -5.094 -8.031 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.991 -2.368 -4.808 1.00 0.00 H new ATOM 0 HH TYR A 35 8.182 -2.784 -8.187 1.00 0.00 H new ATOM 547 N LYS A 36 6.809 -8.247 -1.485 1.00 0.00 N ATOM 548 CA LYS A 36 6.720 -9.110 -0.313 1.00 0.00 C ATOM 549 C LYS A 36 5.563 -8.688 0.587 1.00 0.00 C ATOM 550 O LYS A 36 4.878 -7.704 0.310 1.00 0.00 O ATOM 551 CB LYS A 36 8.032 -9.074 0.474 1.00 0.00 C ATOM 552 CG LYS A 36 8.201 -7.823 1.318 1.00 0.00 C ATOM 553 CD LYS A 36 9.275 -8.005 2.377 1.00 0.00 C ATOM 554 CE LYS A 36 9.110 -7.011 3.516 1.00 0.00 C ATOM 555 NZ LYS A 36 10.355 -6.878 4.322 1.00 0.00 N ATOM 0 H LYS A 36 6.536 -7.279 -1.317 1.00 0.00 H new ATOM 0 HA LYS A 36 6.538 -10.128 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.081 -9.949 1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.866 -9.147 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.461 -6.982 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.254 -7.576 1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.231 -9.021 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.259 -7.881 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.834 -6.037 3.111 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.292 -7.331 4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.201 -6.192 5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.605 -7.802 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.130 -6.548 3.712 1.00 0.00 H new ATOM 569 N GLN A 37 5.354 -9.437 1.665 1.00 0.00 N ATOM 570 CA GLN A 37 4.281 -9.138 2.606 1.00 0.00 C ATOM 571 C GLN A 37 4.841 -8.816 3.987 1.00 0.00 C ATOM 572 O GLN A 37 5.366 -9.693 4.674 1.00 0.00 O ATOM 573 CB GLN A 37 3.312 -10.318 2.698 1.00 0.00 C ATOM 574 CG GLN A 37 2.253 -10.153 3.776 1.00 0.00 C ATOM 575 CD GLN A 37 1.394 -11.390 3.945 1.00 0.00 C ATOM 576 OE1 GLN A 37 0.989 -12.017 2.965 1.00 0.00 O ATOM 577 NE2 GLN A 37 1.110 -11.750 5.191 1.00 0.00 N ATOM 0 H GLN A 37 5.913 -10.255 1.908 1.00 0.00 H new ATOM 0 HA GLN A 37 3.744 -8.263 2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.820 -10.449 1.734 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.879 -11.228 2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.738 -9.920 4.724 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.616 -9.304 3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.466 -11.202 5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.536 -12.575 5.365 1.00 0.00 H new ATOM 586 N ILE A 38 4.726 -7.554 4.387 1.00 0.00 N ATOM 587 CA ILE A 38 5.221 -7.117 5.687 1.00 0.00 C ATOM 588 C ILE A 38 4.544 -7.883 6.819 1.00 0.00 C ATOM 589 O ILE A 38 5.204 -8.567 7.602 1.00 0.00 O ATOM 590 CB ILE A 38 4.996 -5.608 5.897 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.753 -4.806 4.837 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.435 -5.197 7.294 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.231 -4.664 5.127 1.00 0.00 C ATOM 0 H ILE A 38 4.295 -6.816 3.830 1.00 0.00 H new ATOM 0 HA ILE A 38 6.291 -7.322 5.702 1.00 0.00 H new ATOM 0 HB ILE A 38 3.932 -5.396 5.795 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.626 -5.289 3.868 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.309 -3.813 4.759 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.270 -4.128 7.427 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.856 -5.749 8.034 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.494 -5.419 7.423 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.703 -4.084 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.367 -4.153 6.080 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.689 -5.652 5.176 1.00 0.00 H new ATOM 605 N ASP A 39 3.223 -7.766 6.897 1.00 0.00 N ATOM 606 CA ASP A 39 2.455 -8.449 7.932 1.00 0.00 C ATOM 607 C ASP A 39 1.196 -9.081 7.345 1.00 0.00 C ATOM 608 O ASP A 39 0.973 -9.034 6.136 1.00 0.00 O ATOM 609 CB ASP A 39 2.078 -7.473 9.047 1.00 0.00 C ATOM 610 CG ASP A 39 3.125 -7.412 10.141 1.00 0.00 C ATOM 611 OD1 ASP A 39 3.410 -8.465 10.750 1.00 0.00 O ATOM 612 OD2 ASP A 39 3.661 -6.312 10.389 1.00 0.00 O ATOM 0 H ASP A 39 2.662 -7.205 6.256 1.00 0.00 H new ATOM 0 HA ASP A 39 3.078 -9.240 8.349 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.940 -6.478 8.624 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.122 -7.771 9.479 1.00 0.00 H new ATOM 617 N GLN A 40 0.379 -9.672 8.211 1.00 0.00 N ATOM 618 CA GLN A 40 -0.857 -10.315 7.778 1.00 0.00 C ATOM 619 C GLN A 40 -1.847 -9.286 7.243 1.00 0.00 C ATOM 620 O GLN A 40 -2.790 -9.629 6.531 1.00 0.00 O ATOM 621 CB GLN A 40 -1.485 -11.091 8.936 1.00 0.00 C ATOM 622 CG GLN A 40 -2.302 -12.293 8.490 1.00 0.00 C ATOM 623 CD GLN A 40 -3.753 -11.945 8.220 1.00 0.00 C ATOM 624 OE1 GLN A 40 -4.119 -11.583 7.102 1.00 0.00 O ATOM 625 NE2 GLN A 40 -4.589 -12.053 9.246 1.00 0.00 N ATOM 0 H GLN A 40 0.550 -9.719 9.215 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.614 -11.010 6.974 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.695 -11.428 9.607 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.125 -10.419 9.508 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.859 -12.714 7.587 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.254 -13.065 9.258 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.243 -12.357 10.156 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.577 -11.832 9.124 1.00 0.00 H new ATOM 634 N ASN A 41 -1.626 -8.022 7.591 1.00 0.00 N ATOM 635 CA ASN A 41 -2.500 -6.943 7.146 1.00 0.00 C ATOM 636 C ASN A 41 -1.692 -5.812 6.517 1.00 0.00 C ATOM 637 O ASN A 41 -2.127 -4.661 6.498 1.00 0.00 O ATOM 638 CB ASN A 41 -3.320 -6.406 8.321 1.00 0.00 C ATOM 639 CG ASN A 41 -4.631 -7.148 8.498 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.931 -8.086 7.760 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.420 -6.728 9.480 1.00 0.00 N ATOM 0 H ASN A 41 -0.849 -7.720 8.180 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.177 -7.345 6.392 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.734 -6.486 9.236 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.523 -5.347 8.165 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.315 -7.187 9.647 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.131 -5.946 10.068 1.00 0.00 H new ATOM 648 N TRP A 42 -0.515 -6.150 6.003 1.00 0.00 N ATOM 649 CA TRP A 42 0.354 -5.163 5.372 1.00 0.00 C ATOM 650 C TRP A 42 1.007 -5.735 4.118 1.00 0.00 C ATOM 651 O TRP A 42 0.961 -6.941 3.878 1.00 0.00 O ATOM 652 CB TRP A 42 1.430 -4.698 6.355 1.00 0.00 C ATOM 653 CG TRP A 42 0.910 -3.767 7.408 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.364 -4.114 8.611 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.884 -2.337 7.351 1.00 0.00 C ATOM 656 NE1 TRP A 42 0.001 -2.986 9.306 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.310 -1.882 8.555 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.292 -1.396 6.402 1.00 0.00 C ATOM 659 CZ2 TRP A 42 0.134 -0.529 8.831 1.00 0.00 C ATOM 660 CZ3 TRP A 42 1.116 -0.053 6.677 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.542 0.370 7.884 1.00 0.00 C ATOM 0 H TRP A 42 -0.141 -7.099 6.011 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.258 -4.309 5.083 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.873 -5.570 6.837 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.227 -4.201 5.802 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.236 -5.127 8.964 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.429 -2.972 10.231 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.737 -1.713 5.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.309 -0.201 9.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.426 0.683 5.950 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.419 1.427 8.070 1.00 0.00 H new ATOM 672 N TYR A 43 1.615 -4.862 3.322 1.00 0.00 N ATOM 673 CA TYR A 43 2.275 -5.281 2.091 1.00 0.00 C ATOM 674 C TYR A 43 3.387 -4.308 1.712 1.00 0.00 C ATOM 675 O TYR A 43 3.418 -3.170 2.180 1.00 0.00 O ATOM 676 CB TYR A 43 1.260 -5.382 0.952 1.00 0.00 C ATOM 677 CG TYR A 43 0.485 -6.680 0.945 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.141 -7.904 0.945 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.905 -6.682 0.939 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.437 -9.093 0.938 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.618 -7.866 0.933 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.942 -9.068 0.932 1.00 0.00 C ATOM 683 OH TYR A 43 -1.647 -10.250 0.927 1.00 0.00 O ATOM 0 H TYR A 43 1.664 -3.860 3.507 1.00 0.00 H new ATOM 0 HA TYR A 43 2.718 -6.262 2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.559 -4.551 1.026 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.782 -5.275 0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.221 -7.927 0.951 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.437 -5.742 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.963 -10.036 0.937 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.698 -7.850 0.929 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.608 -10.058 0.924 1.00 0.00 H new ATOM 693 N GLU A 44 4.299 -4.765 0.859 1.00 0.00 N ATOM 694 CA GLU A 44 5.414 -3.936 0.416 1.00 0.00 C ATOM 695 C GLU A 44 5.560 -3.987 -1.102 1.00 0.00 C ATOM 696 O GLU A 44 5.659 -5.063 -1.691 1.00 0.00 O ATOM 697 CB GLU A 44 6.714 -4.393 1.081 1.00 0.00 C ATOM 698 CG GLU A 44 7.965 -3.942 0.346 1.00 0.00 C ATOM 699 CD GLU A 44 9.239 -4.433 1.005 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.502 -4.033 2.159 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.972 -5.217 0.368 1.00 0.00 O ATOM 0 H GLU A 44 4.287 -5.704 0.461 1.00 0.00 H new ATOM 0 HA GLU A 44 5.207 -2.907 0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.744 -4.010 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.715 -5.481 1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.929 -4.305 -0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.981 -2.853 0.299 1.00 0.00 H new ATOM 708 N GLY A 45 5.573 -2.815 -1.729 1.00 0.00 N ATOM 709 CA GLY A 45 5.707 -2.748 -3.173 1.00 0.00 C ATOM 710 C GLY A 45 6.326 -1.445 -3.638 1.00 0.00 C ATOM 711 O GLY A 45 6.964 -0.741 -2.856 1.00 0.00 O ATOM 0 H GLY A 45 5.493 -1.911 -1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.320 -3.581 -3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.725 -2.864 -3.632 1.00 0.00 H new ATOM 715 N GLU A 46 6.139 -1.125 -4.914 1.00 0.00 N ATOM 716 CA GLU A 46 6.688 0.102 -5.481 1.00 0.00 C ATOM 717 C GLU A 46 5.592 0.933 -6.143 1.00 0.00 C ATOM 718 O GLU A 46 4.586 0.396 -6.610 1.00 0.00 O ATOM 719 CB GLU A 46 7.780 -0.226 -6.502 1.00 0.00 C ATOM 720 CG GLU A 46 8.435 1.004 -7.108 1.00 0.00 C ATOM 721 CD GLU A 46 9.760 0.690 -7.775 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.606 0.032 -7.133 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.952 1.102 -8.938 1.00 0.00 O ATOM 0 H GLU A 46 5.612 -1.697 -5.574 1.00 0.00 H new ATOM 0 HA GLU A 46 7.122 0.685 -4.669 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.545 -0.835 -6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.349 -0.829 -7.301 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.760 1.447 -7.840 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.593 1.749 -6.328 1.00 0.00 H new ATOM 730 N HIS A 47 5.793 2.246 -6.178 1.00 0.00 N ATOM 731 CA HIS A 47 4.823 3.152 -6.782 1.00 0.00 C ATOM 732 C HIS A 47 5.480 4.474 -7.167 1.00 0.00 C ATOM 733 O HIS A 47 6.133 5.118 -6.345 1.00 0.00 O ATOM 734 CB HIS A 47 3.664 3.408 -5.818 1.00 0.00 C ATOM 735 CG HIS A 47 2.570 4.246 -6.405 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.679 5.609 -6.582 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.341 3.907 -6.858 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.564 6.072 -7.117 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.735 5.059 -7.295 1.00 0.00 N ATOM 0 H HIS A 47 6.619 2.706 -5.795 1.00 0.00 H new ATOM 0 HA HIS A 47 4.437 2.681 -7.686 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.248 2.452 -5.501 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.048 3.900 -4.924 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.916 2.914 -6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.364 7.104 -7.367 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.202 5.122 -7.692 1.00 0.00 H new ATOM 748 N HIS A 48 5.304 4.873 -8.423 1.00 0.00 N ATOM 749 CA HIS A 48 5.881 6.118 -8.918 1.00 0.00 C ATOM 750 C HIS A 48 7.369 6.196 -8.589 1.00 0.00 C ATOM 751 O HIS A 48 7.899 7.272 -8.316 1.00 0.00 O ATOM 752 CB HIS A 48 5.150 7.318 -8.314 1.00 0.00 C ATOM 753 CG HIS A 48 5.186 8.539 -9.181 1.00 0.00 C ATOM 754 ND1 HIS A 48 6.230 9.217 -9.712 1.00 0.00 N flip ATOM 755 CD2 HIS A 48 4.050 9.202 -9.595 1.00 0.00 C flip ATOM 756 CE1 HIS A 48 5.711 10.266 -10.430 1.00 0.00 C flip ATOM 757 NE2 HIS A 48 4.393 10.234 -10.344 1.00 0.00 N flip ATOM 0 H HIS A 48 4.767 4.352 -9.116 1.00 0.00 H new ATOM 0 HA HIS A 48 5.765 6.138 -10.002 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.111 7.045 -8.128 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.595 7.555 -7.348 1.00 0.00 H new ATOM 0 HD1 HIS A 48 7.218 8.991 -9.600 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.037 8.921 -9.346 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.287 10.998 -10.976 1.00 0.00 H new ATOM 766 N GLY A 49 8.038 5.047 -8.618 1.00 0.00 N ATOM 767 CA GLY A 49 9.457 5.007 -8.321 1.00 0.00 C ATOM 768 C GLY A 49 9.741 5.079 -6.834 1.00 0.00 C ATOM 769 O GLY A 49 10.861 5.379 -6.422 1.00 0.00 O ATOM 0 H GLY A 49 7.622 4.143 -8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.884 4.089 -8.725 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.954 5.837 -8.823 1.00 0.00 H new ATOM 773 N ARG A 50 8.722 4.805 -6.025 1.00 0.00 N ATOM 774 CA ARG A 50 8.866 4.844 -4.575 1.00 0.00 C ATOM 775 C ARG A 50 8.458 3.512 -3.952 1.00 0.00 C ATOM 776 O ARG A 50 7.327 3.056 -4.121 1.00 0.00 O ATOM 777 CB ARG A 50 8.020 5.974 -3.987 1.00 0.00 C ATOM 778 CG ARG A 50 8.577 6.540 -2.690 1.00 0.00 C ATOM 779 CD ARG A 50 8.033 7.932 -2.411 1.00 0.00 C ATOM 780 NE ARG A 50 8.480 8.904 -3.405 1.00 0.00 N ATOM 781 CZ ARG A 50 8.074 10.168 -3.432 1.00 0.00 C ATOM 782 NH1 ARG A 50 7.216 10.612 -2.524 1.00 0.00 N ATOM 783 NH2 ARG A 50 8.527 10.992 -4.368 1.00 0.00 N ATOM 0 H ARG A 50 7.788 4.554 -6.350 1.00 0.00 H new ATOM 0 HA ARG A 50 9.915 5.027 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.941 6.777 -4.720 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.010 5.605 -3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.323 5.876 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.665 6.578 -2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.944 7.900 -2.400 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.352 8.254 -1.420 1.00 0.00 H new ATOM 0 HE ARG A 50 9.141 8.595 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.866 9.982 -1.802 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.906 11.583 -2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 50 9.188 10.655 -5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.214 11.963 -4.388 1.00 0.00 H new ATOM 797 N VAL A 51 9.388 2.891 -3.233 1.00 0.00 N ATOM 798 CA VAL A 51 9.125 1.611 -2.585 1.00 0.00 C ATOM 799 C VAL A 51 8.820 1.798 -1.103 1.00 0.00 C ATOM 800 O VAL A 51 9.551 2.485 -0.390 1.00 0.00 O ATOM 801 CB VAL A 51 10.319 0.650 -2.735 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.066 -0.640 -1.970 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.590 0.364 -4.204 1.00 0.00 C ATOM 0 H VAL A 51 10.330 3.253 -3.085 1.00 0.00 H new ATOM 0 HA VAL A 51 8.256 1.178 -3.080 1.00 0.00 H new ATOM 0 HB VAL A 51 11.203 1.127 -2.312 1.00 0.00 H new ATOM 0 HG11 VAL A 51 10.920 -1.306 -2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.925 -0.414 -0.913 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.171 -1.125 -2.360 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.437 -0.317 -4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.709 -0.093 -4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.819 1.296 -4.720 1.00 0.00 H new ATOM 813 N GLY A 52 7.735 1.181 -0.645 1.00 0.00 N ATOM 814 CA GLY A 52 7.353 1.292 0.751 1.00 0.00 C ATOM 815 C GLY A 52 6.367 0.218 1.169 1.00 0.00 C ATOM 816 O GLY A 52 6.165 -0.761 0.450 1.00 0.00 O ATOM 0 H GLY A 52 7.114 0.607 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.244 1.225 1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.913 2.274 0.927 1.00 0.00 H new ATOM 820 N ILE A 53 5.754 0.401 2.333 1.00 0.00 N ATOM 821 CA ILE A 53 4.786 -0.560 2.845 1.00 0.00 C ATOM 822 C ILE A 53 3.403 0.070 2.979 1.00 0.00 C ATOM 823 O ILE A 53 3.274 1.288 3.106 1.00 0.00 O ATOM 824 CB ILE A 53 5.217 -1.119 4.214 1.00 0.00 C ATOM 825 CG1 ILE A 53 5.168 -0.019 5.277 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.613 -1.717 4.126 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.860 -0.535 6.665 1.00 0.00 C ATOM 0 H ILE A 53 5.911 1.206 2.939 1.00 0.00 H new ATOM 0 HA ILE A 53 4.743 -1.377 2.125 1.00 0.00 H new ATOM 0 HB ILE A 53 4.523 -1.908 4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.126 0.501 5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.413 0.715 4.995 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.904 -2.108 5.101 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.617 -2.526 3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.320 -0.947 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.841 0.299 7.367 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.889 -1.029 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.628 -1.247 6.967 1.00 0.00 H new ATOM 839 N PHE A 54 2.372 -0.767 2.949 1.00 0.00 N ATOM 840 CA PHE A 54 0.998 -0.293 3.068 1.00 0.00 C ATOM 841 C PHE A 54 0.061 -1.432 3.457 1.00 0.00 C ATOM 842 O PHE A 54 0.320 -2.604 3.183 1.00 0.00 O ATOM 843 CB PHE A 54 0.538 0.335 1.751 1.00 0.00 C ATOM 844 CG PHE A 54 0.942 -0.454 0.538 1.00 0.00 C ATOM 845 CD1 PHE A 54 0.186 -1.535 0.114 1.00 0.00 C ATOM 846 CD2 PHE A 54 2.078 -0.114 -0.179 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.554 -2.262 -1.002 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.451 -0.837 -1.296 1.00 0.00 C ATOM 849 CZ PHE A 54 1.689 -1.913 -1.707 1.00 0.00 C ATOM 0 H PHE A 54 2.462 -1.778 2.843 1.00 0.00 H new ATOM 0 HA PHE A 54 0.967 0.462 3.853 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.547 0.435 1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.950 1.341 1.674 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.702 -1.813 0.663 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.679 0.725 0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.045 -3.102 -1.322 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.338 -0.561 -1.847 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.980 -2.481 -2.578 1.00 0.00 H new ATOM 859 N PRO A 55 -1.056 -1.082 4.111 1.00 0.00 N ATOM 860 CA PRO A 55 -2.055 -2.059 4.552 1.00 0.00 C ATOM 861 C PRO A 55 -2.817 -2.677 3.384 1.00 0.00 C ATOM 862 O PRO A 55 -3.088 -2.010 2.386 1.00 0.00 O ATOM 863 CB PRO A 55 -2.999 -1.232 5.428 1.00 0.00 C ATOM 864 CG PRO A 55 -2.857 0.163 4.925 1.00 0.00 C ATOM 865 CD PRO A 55 -1.430 0.297 4.471 1.00 0.00 C ATOM 0 HA PRO A 55 -1.598 -2.902 5.071 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.028 -1.581 5.341 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.726 -1.303 6.481 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.547 0.354 4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.087 0.885 5.708 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.341 0.973 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.792 0.693 5.261 1.00 0.00 H new ATOM 873 N ARG A 56 -3.159 -3.955 3.516 1.00 0.00 N ATOM 874 CA ARG A 56 -3.888 -4.662 2.471 1.00 0.00 C ATOM 875 C ARG A 56 -5.344 -4.208 2.422 1.00 0.00 C ATOM 876 O ARG A 56 -5.975 -4.220 1.364 1.00 0.00 O ATOM 877 CB ARG A 56 -3.821 -6.172 2.706 1.00 0.00 C ATOM 878 CG ARG A 56 -4.818 -6.963 1.874 1.00 0.00 C ATOM 879 CD ARG A 56 -4.846 -8.428 2.281 1.00 0.00 C ATOM 880 NE ARG A 56 -5.782 -8.674 3.374 1.00 0.00 N ATOM 881 CZ ARG A 56 -7.101 -8.575 3.249 1.00 0.00 C ATOM 882 NH1 ARG A 56 -7.636 -8.236 2.084 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.888 -8.815 4.290 1.00 0.00 N ATOM 0 H ARG A 56 -2.943 -4.521 4.336 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.420 -4.429 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.814 -6.522 2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.000 -6.375 3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.813 -6.533 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.558 -6.882 0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.124 -9.038 1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.846 -8.740 2.583 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.402 -8.936 4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -7.035 -8.051 1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.649 -8.161 1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.481 -9.076 5.188 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.900 -8.739 4.192 1.00 0.00 H new ATOM 897 N THR A 57 -5.874 -3.809 3.574 1.00 0.00 N ATOM 898 CA THR A 57 -7.255 -3.353 3.664 1.00 0.00 C ATOM 899 C THR A 57 -7.473 -2.093 2.835 1.00 0.00 C ATOM 900 O THR A 57 -8.603 -1.632 2.672 1.00 0.00 O ATOM 901 CB THR A 57 -7.660 -3.071 5.123 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.084 -2.959 5.223 1.00 0.00 O ATOM 903 CG2 THR A 57 -7.010 -1.791 5.627 1.00 0.00 C ATOM 0 H THR A 57 -5.367 -3.793 4.459 1.00 0.00 H new ATOM 0 HA THR A 57 -7.879 -4.156 3.271 1.00 0.00 H new ATOM 0 HB THR A 57 -7.317 -3.902 5.739 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.438 -2.547 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.311 -1.612 6.659 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.926 -1.889 5.577 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.328 -0.953 5.007 1.00 0.00 H new ATOM 911 N TYR A 58 -6.384 -1.539 2.312 1.00 0.00 N ATOM 912 CA TYR A 58 -6.457 -0.330 1.500 1.00 0.00 C ATOM 913 C TYR A 58 -6.316 -0.660 0.017 1.00 0.00 C ATOM 914 O TYR A 58 -6.827 0.060 -0.841 1.00 0.00 O ATOM 915 CB TYR A 58 -5.366 0.657 1.920 1.00 0.00 C ATOM 916 CG TYR A 58 -5.798 1.608 3.014 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.806 1.209 4.345 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.199 2.904 2.716 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.201 2.074 5.347 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.594 3.776 3.712 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.594 3.356 5.026 1.00 0.00 C ATOM 922 OH TYR A 58 -6.988 4.222 6.021 1.00 0.00 O ATOM 0 H TYR A 58 -5.441 -1.908 2.436 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.434 0.127 1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.494 0.099 2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.056 1.235 1.049 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.498 0.206 4.600 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.202 3.236 1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.202 1.748 6.377 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.901 4.781 3.463 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.232 5.085 5.626 1.00 0.00 H new ATOM 932 N ILE A 59 -5.620 -1.753 -0.275 1.00 0.00 N ATOM 933 CA ILE A 59 -5.413 -2.180 -1.653 1.00 0.00 C ATOM 934 C ILE A 59 -6.243 -3.419 -1.975 1.00 0.00 C ATOM 935 O ILE A 59 -6.989 -3.914 -1.132 1.00 0.00 O ATOM 936 CB ILE A 59 -3.929 -2.484 -1.932 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.515 -3.786 -1.244 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.055 -1.330 -1.463 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.721 -5.015 -2.102 1.00 0.00 C ATOM 0 H ILE A 59 -5.190 -2.359 0.424 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.732 -1.355 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.793 -2.604 -3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.464 -3.721 -0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.085 -3.897 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.009 -1.559 -1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.337 -0.421 -1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.192 -1.182 -0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.406 -5.901 -1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.776 -5.105 -2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.130 -4.926 -3.013 1.00 0.00 H new ATOM 951 N GLU A 60 -6.105 -3.914 -3.201 1.00 0.00 N ATOM 952 CA GLU A 60 -6.841 -5.096 -3.634 1.00 0.00 C ATOM 953 C GLU A 60 -6.067 -5.858 -4.705 1.00 0.00 C ATOM 954 O GLU A 60 -5.879 -5.367 -5.819 1.00 0.00 O ATOM 955 CB GLU A 60 -8.218 -4.698 -4.170 1.00 0.00 C ATOM 956 CG GLU A 60 -8.847 -5.748 -5.071 1.00 0.00 C ATOM 957 CD GLU A 60 -10.262 -5.390 -5.484 1.00 0.00 C ATOM 958 OE1 GLU A 60 -11.204 -5.763 -4.754 1.00 0.00 O ATOM 959 OE2 GLU A 60 -10.427 -4.739 -6.537 1.00 0.00 O ATOM 0 H GLU A 60 -5.491 -3.515 -3.911 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.969 -5.749 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.885 -4.507 -3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.127 -3.764 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.232 -5.872 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.855 -6.708 -4.554 1.00 0.00 H new ATOM 966 N LEU A 61 -5.618 -7.060 -4.360 1.00 0.00 N ATOM 967 CA LEU A 61 -4.863 -7.891 -5.291 1.00 0.00 C ATOM 968 C LEU A 61 -5.626 -8.075 -6.599 1.00 0.00 C ATOM 969 O LEU A 61 -6.808 -8.421 -6.597 1.00 0.00 O ATOM 970 CB LEU A 61 -4.567 -9.254 -4.664 1.00 0.00 C ATOM 971 CG LEU A 61 -3.490 -9.274 -3.578 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.622 -10.521 -2.718 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.104 -9.197 -4.200 1.00 0.00 C ATOM 0 H LEU A 61 -5.764 -7.481 -3.442 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.922 -7.386 -5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.491 -9.644 -4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.268 -9.939 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.629 -8.401 -2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.847 -10.518 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.603 -10.533 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.510 -11.407 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.350 -9.212 -3.413 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.954 -10.050 -4.862 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.013 -8.273 -4.772 1.00 0.00 H new ATOM 985 N LEU A 62 -4.942 -7.845 -7.714 1.00 0.00 N ATOM 986 CA LEU A 62 -5.555 -7.988 -9.031 1.00 0.00 C ATOM 987 C LEU A 62 -5.260 -9.362 -9.622 1.00 0.00 C ATOM 988 O LEU A 62 -4.153 -9.622 -10.094 1.00 0.00 O ATOM 989 CB LEU A 62 -5.047 -6.895 -9.973 1.00 0.00 C ATOM 990 CG LEU A 62 -5.299 -5.454 -9.527 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.514 -4.482 -10.394 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.786 -5.133 -9.574 1.00 0.00 C ATOM 0 H LEU A 62 -3.963 -7.559 -7.733 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.634 -7.887 -8.915 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.974 -7.030 -10.108 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.512 -7.039 -10.948 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.958 -5.348 -8.497 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.706 -3.462 -10.062 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.449 -4.697 -10.309 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.824 -4.590 -11.433 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.946 -4.104 -9.253 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.153 -5.257 -10.593 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.325 -5.808 -8.909 1.00 0.00 H new