USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 438 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 64 GLN : amide:sc= -0.299 K(o=-0.3,f=-1.4) USER MOD Set 1.2: A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 38 CYS SG : rot 177:sc= -0.0385 USER MOD Set 2.2: A 41 CYS SG : rot -119:sc= -4.42! USER MOD Set 2.3: A 59 CYS SG : rot -179:sc= -6.55! USER MOD Set 2.4: A 61 HIS : no HD1:sc= -1.26! K(o=-12!,f=-13) USER MOD Set 3.1: A 26 SER OG : rot -62:sc= 0.396 USER MOD Set 3.2: A 31 TYR OH : rot 10:sc= -2.37! USER MOD Set 4.1: A 10 CYS SG : rot 176:sc= -2.74! USER MOD Set 4.2: A 13 CYS SG : rot -134:sc= -4.83! USER MOD Set 4.3: A 32 HIS : no HD1:sc= -3.52! C(o=-13!,f=-17!) USER MOD Set 4.4: A 35 CYS SG : rot 148:sc= -2.22! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0177 USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= 0.533 (180deg=-0.277) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= -0.426 (180deg=-0.495) USER MOD Single : A 25 ASN : amide:sc= -0.121 K(o=-0.12,f=-2.3!) USER MOD Single : A 27 ASN : amide:sc= -4.05 X(o=-4.1,f=-3.6) USER MOD Single : A 34 GLN : amide:sc= 1.19 K(o=1.2,f=-0.043) USER MOD Single : A 40 GLN : amide:sc= 1.07 K(o=1.1,f=-0.24) USER MOD Single : A 43 GLN : amide:sc= -0.026 X(o=-0.026,f=-0.39) USER MOD Single : A 44 GLN : amide:sc= -0.825! C(o=-0.82!,f=-3!) USER MOD Single : A 51 TYR OH : rot -103:sc= 1.92 USER MOD Single : A 57 LYS NZ :NH3+ -119:sc= -0.91! (180deg=-5.12!) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.675 USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.490 -13.877 -7.370 1.00 0.00 N ATOM 93 CA ALA A 8 3.352 -12.424 -7.065 1.00 0.00 C ATOM 94 C ALA A 8 2.122 -11.871 -7.788 1.00 0.00 C ATOM 95 O ALA A 8 1.878 -12.177 -8.942 1.00 0.00 O ATOM 96 CB ALA A 8 4.604 -11.681 -7.542 1.00 0.00 C ATOM 0 HA ALA A 8 3.237 -12.285 -5.990 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.504 -10.619 -7.319 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.480 -12.078 -7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.720 -11.817 -8.617 1.00 0.00 H new ATOM 102 N THR A 9 1.344 -11.056 -7.120 1.00 0.00 N ATOM 103 CA THR A 9 0.128 -10.479 -7.766 1.00 0.00 C ATOM 104 C THR A 9 0.129 -8.958 -7.597 1.00 0.00 C ATOM 105 O THR A 9 0.807 -8.419 -6.744 1.00 0.00 O ATOM 106 CB THR A 9 -1.128 -11.064 -7.110 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.045 -10.898 -5.701 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.243 -12.553 -7.444 1.00 0.00 C ATOM 0 H THR A 9 1.500 -10.766 -6.155 1.00 0.00 H new ATOM 0 HA THR A 9 0.133 -10.726 -8.828 1.00 0.00 H new ATOM 0 HB THR A 9 -2.008 -10.544 -7.489 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.848 -11.270 -5.280 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.137 -12.963 -6.975 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.309 -12.679 -8.525 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.364 -13.079 -7.071 1.00 0.00 H new ATOM 116 N CYS A 10 -0.619 -8.264 -8.417 1.00 0.00 N ATOM 117 CA CYS A 10 -0.663 -6.770 -8.330 1.00 0.00 C ATOM 118 C CYS A 10 -1.199 -6.321 -6.968 1.00 0.00 C ATOM 119 O CYS A 10 -1.790 -7.084 -6.231 1.00 0.00 O ATOM 120 CB CYS A 10 -1.554 -6.229 -9.446 1.00 0.00 C ATOM 121 SG CYS A 10 -1.357 -4.436 -9.582 1.00 0.00 S ATOM 0 H CYS A 10 -1.205 -8.669 -9.147 1.00 0.00 H new ATOM 0 HA CYS A 10 0.348 -6.378 -8.443 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.295 -6.704 -10.392 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.596 -6.474 -9.241 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.057 -3.997 -10.586 1.00 0.00 H new ATOM 126 N GLU A 11 -0.970 -5.083 -6.627 1.00 0.00 N ATOM 127 CA GLU A 11 -1.431 -4.556 -5.311 1.00 0.00 C ATOM 128 C GLU A 11 -2.918 -4.182 -5.364 1.00 0.00 C ATOM 129 O GLU A 11 -3.706 -4.629 -4.553 1.00 0.00 O ATOM 130 CB GLU A 11 -0.597 -3.314 -4.968 1.00 0.00 C ATOM 131 CG GLU A 11 -1.345 -2.432 -3.959 1.00 0.00 C ATOM 132 CD GLU A 11 -0.469 -1.238 -3.567 1.00 0.00 C ATOM 133 OE1 GLU A 11 0.118 -0.638 -4.454 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.405 -0.942 -2.386 1.00 0.00 O ATOM 0 H GLU A 11 -0.478 -4.406 -7.210 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.303 -5.324 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.365 -3.616 -4.554 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.389 -2.745 -5.874 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.282 -2.081 -4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.601 -3.013 -3.073 1.00 0.00 H new ATOM 141 N ARG A 12 -3.298 -3.340 -6.289 1.00 0.00 N ATOM 142 CA ARG A 12 -4.724 -2.901 -6.371 1.00 0.00 C ATOM 143 C ARG A 12 -5.566 -3.880 -7.198 1.00 0.00 C ATOM 144 O ARG A 12 -6.776 -3.908 -7.081 1.00 0.00 O ATOM 145 CB ARG A 12 -4.776 -1.514 -7.020 1.00 0.00 C ATOM 146 CG ARG A 12 -4.525 -1.626 -8.528 1.00 0.00 C ATOM 147 CD ARG A 12 -5.811 -1.292 -9.291 1.00 0.00 C ATOM 148 NE ARG A 12 -5.628 -1.619 -10.735 1.00 0.00 N ATOM 149 CZ ARG A 12 -6.657 -1.676 -11.538 1.00 0.00 C ATOM 150 NH1 ARG A 12 -7.859 -1.444 -11.084 1.00 0.00 N ATOM 151 NH2 ARG A 12 -6.482 -1.964 -12.796 1.00 0.00 N ATOM 0 H ARG A 12 -2.681 -2.936 -6.994 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.136 -2.871 -5.362 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.748 -1.056 -6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.028 -0.864 -6.567 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.727 -0.946 -8.825 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.194 -2.634 -8.778 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.648 -1.858 -8.882 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.053 -0.236 -9.174 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.692 -1.800 -11.098 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.997 -1.217 -10.099 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.660 -1.489 -11.714 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.543 -2.144 -13.152 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.284 -2.009 -13.425 1.00 0.00 H new ATOM 165 N CYS A 13 -4.952 -4.664 -8.044 1.00 0.00 N ATOM 166 CA CYS A 13 -5.744 -5.610 -8.884 1.00 0.00 C ATOM 167 C CYS A 13 -5.408 -7.062 -8.522 1.00 0.00 C ATOM 168 O CYS A 13 -6.147 -7.970 -8.849 1.00 0.00 O ATOM 169 CB CYS A 13 -5.434 -5.344 -10.361 1.00 0.00 C ATOM 170 SG CYS A 13 -4.205 -6.527 -10.958 1.00 0.00 S ATOM 0 H CYS A 13 -3.943 -4.691 -8.189 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.807 -5.454 -8.700 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.346 -5.425 -10.953 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.062 -4.327 -10.486 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.290 -5.898 -11.634 1.00 0.00 H new ATOM 175 N LYS A 14 -4.307 -7.291 -7.847 1.00 0.00 N ATOM 176 CA LYS A 14 -3.934 -8.687 -7.463 1.00 0.00 C ATOM 177 C LYS A 14 -3.902 -9.574 -8.708 1.00 0.00 C ATOM 178 O LYS A 14 -4.336 -10.710 -8.687 1.00 0.00 O ATOM 179 CB LYS A 14 -4.952 -9.235 -6.455 1.00 0.00 C ATOM 180 CG LYS A 14 -4.769 -8.531 -5.107 1.00 0.00 C ATOM 181 CD LYS A 14 -3.563 -9.129 -4.374 1.00 0.00 C ATOM 182 CE LYS A 14 -3.291 -8.333 -3.096 1.00 0.00 C ATOM 183 NZ LYS A 14 -2.599 -7.059 -3.443 1.00 0.00 N ATOM 0 H LYS A 14 -3.651 -6.570 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.945 -8.683 -7.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.965 -9.078 -6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.819 -10.310 -6.336 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.620 -7.462 -5.261 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.668 -8.644 -4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.755 -10.174 -4.130 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.686 -9.109 -5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.228 -8.122 -2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.676 -8.919 -2.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.896 -6.835 -2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.121 -7.162 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.296 -6.290 -3.500 1.00 0.00 H new ATOM 197 N GLY A 15 -3.378 -9.066 -9.791 1.00 0.00 N ATOM 198 CA GLY A 15 -3.303 -9.879 -11.037 1.00 0.00 C ATOM 199 C GLY A 15 -1.972 -10.626 -11.061 1.00 0.00 C ATOM 200 O GLY A 15 -0.915 -10.024 -11.024 1.00 0.00 O ATOM 0 H GLY A 15 -2.999 -8.122 -9.866 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.132 -10.585 -11.077 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.390 -9.236 -11.913 1.00 0.00 H new ATOM 204 N GLY A 16 -2.013 -11.932 -11.111 1.00 0.00 N ATOM 205 CA GLY A 16 -0.748 -12.722 -11.131 1.00 0.00 C ATOM 206 C GLY A 16 0.111 -12.278 -12.314 1.00 0.00 C ATOM 207 O GLY A 16 -0.204 -12.548 -13.458 1.00 0.00 O ATOM 0 H GLY A 16 -2.869 -12.485 -11.139 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.203 -12.579 -10.198 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.972 -13.786 -11.210 1.00 0.00 H new ATOM 211 N PHE A 17 1.191 -11.593 -12.046 1.00 0.00 N ATOM 212 CA PHE A 17 2.079 -11.120 -13.151 1.00 0.00 C ATOM 213 C PHE A 17 3.492 -11.689 -12.976 1.00 0.00 C ATOM 214 O PHE A 17 3.736 -12.521 -12.123 1.00 0.00 O ATOM 215 CB PHE A 17 2.128 -9.582 -13.167 1.00 0.00 C ATOM 216 CG PHE A 17 2.173 -8.999 -11.763 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.684 -9.739 -10.683 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.714 -7.692 -11.549 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.729 -9.171 -9.406 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.764 -7.129 -10.274 1.00 0.00 C ATOM 221 CZ PHE A 17 2.271 -7.868 -9.204 1.00 0.00 C ATOM 0 H PHE A 17 1.498 -11.339 -11.107 1.00 0.00 H new ATOM 0 HA PHE A 17 1.675 -11.471 -14.100 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.005 -9.253 -13.724 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.254 -9.197 -13.692 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.042 -10.746 -10.839 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.320 -7.118 -12.375 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.118 -9.741 -8.575 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.410 -6.121 -10.115 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.309 -7.431 -8.217 1.00 0.00 H new ATOM 231 N ALA A 18 4.424 -11.247 -13.786 1.00 0.00 N ATOM 232 CA ALA A 18 5.822 -11.760 -13.680 1.00 0.00 C ATOM 233 C ALA A 18 6.741 -11.004 -14.658 1.00 0.00 C ATOM 234 O ALA A 18 7.737 -10.445 -14.242 1.00 0.00 O ATOM 235 CB ALA A 18 5.851 -13.262 -13.994 1.00 0.00 C ATOM 0 H ALA A 18 4.274 -10.551 -14.517 1.00 0.00 H new ATOM 0 HA ALA A 18 6.180 -11.599 -12.663 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.874 -13.631 -13.915 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.218 -13.794 -13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.482 -13.429 -15.006 1.00 0.00 H new ATOM 241 N PRO A 19 6.389 -11.007 -15.931 1.00 0.00 N ATOM 242 CA PRO A 19 7.192 -10.316 -16.964 1.00 0.00 C ATOM 243 C PRO A 19 7.319 -8.821 -16.642 1.00 0.00 C ATOM 244 O PRO A 19 6.563 -8.279 -15.861 1.00 0.00 O ATOM 245 CB PRO A 19 6.420 -10.526 -18.274 1.00 0.00 C ATOM 246 CG PRO A 19 5.183 -11.405 -17.956 1.00 0.00 C ATOM 247 CD PRO A 19 5.183 -11.687 -16.445 1.00 0.00 C ATOM 0 HA PRO A 19 8.208 -10.707 -17.022 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.111 -9.569 -18.694 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.053 -11.011 -19.017 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.266 -10.894 -18.249 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.222 -12.338 -18.519 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.280 -11.302 -15.971 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.217 -12.758 -16.243 1.00 0.00 H new ATOM 255 N ALA A 20 8.275 -8.157 -17.237 1.00 0.00 N ATOM 256 CA ALA A 20 8.465 -6.699 -16.970 1.00 0.00 C ATOM 257 C ALA A 20 7.255 -5.906 -17.476 1.00 0.00 C ATOM 258 O ALA A 20 7.020 -4.789 -17.060 1.00 0.00 O ATOM 259 CB ALA A 20 9.727 -6.214 -17.688 1.00 0.00 C ATOM 0 H ALA A 20 8.936 -8.563 -17.900 1.00 0.00 H new ATOM 0 HA ALA A 20 8.566 -6.544 -15.896 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.869 -5.151 -17.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.591 -6.768 -17.320 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.621 -6.378 -18.760 1.00 0.00 H new ATOM 265 N GLU A 21 6.486 -6.476 -18.366 1.00 0.00 N ATOM 266 CA GLU A 21 5.292 -5.756 -18.895 1.00 0.00 C ATOM 267 C GLU A 21 4.143 -5.904 -17.904 1.00 0.00 C ATOM 268 O GLU A 21 3.429 -4.963 -17.619 1.00 0.00 O ATOM 269 CB GLU A 21 4.878 -6.359 -20.240 1.00 0.00 C ATOM 270 CG GLU A 21 6.108 -6.518 -21.139 1.00 0.00 C ATOM 271 CD GLU A 21 6.692 -7.923 -20.969 1.00 0.00 C ATOM 272 OE1 GLU A 21 6.111 -8.854 -21.501 1.00 0.00 O ATOM 273 OE2 GLU A 21 7.708 -8.046 -20.303 1.00 0.00 O ATOM 0 H GLU A 21 6.634 -7.410 -18.749 1.00 0.00 H new ATOM 0 HA GLU A 21 5.534 -4.702 -19.032 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.403 -7.328 -20.084 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.142 -5.718 -20.725 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.833 -6.351 -22.181 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.857 -5.769 -20.883 1.00 0.00 H new ATOM 280 N LYS A 22 3.966 -7.084 -17.372 1.00 0.00 N ATOM 281 CA LYS A 22 2.869 -7.302 -16.394 1.00 0.00 C ATOM 282 C LYS A 22 3.363 -6.912 -15.003 1.00 0.00 C ATOM 283 O LYS A 22 2.677 -6.246 -14.253 1.00 0.00 O ATOM 284 CB LYS A 22 2.459 -8.778 -16.406 1.00 0.00 C ATOM 285 CG LYS A 22 2.082 -9.194 -17.832 1.00 0.00 C ATOM 286 CD LYS A 22 1.506 -10.613 -17.819 1.00 0.00 C ATOM 287 CE LYS A 22 1.198 -11.056 -19.252 1.00 0.00 C ATOM 288 NZ LYS A 22 2.472 -11.359 -19.964 1.00 0.00 N ATOM 0 H LYS A 22 4.536 -7.905 -17.575 1.00 0.00 H new ATOM 0 HA LYS A 22 2.006 -6.692 -16.660 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.278 -9.397 -16.040 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.615 -8.937 -15.735 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.351 -8.498 -18.243 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.959 -9.153 -18.477 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.217 -11.300 -17.360 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.599 -10.642 -17.216 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.557 -11.937 -19.241 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.653 -10.271 -19.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.260 -11.772 -20.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.016 -10.482 -20.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.030 -12.035 -19.405 1.00 0.00 H new ATOM 302 N ILE A 23 4.556 -7.316 -14.655 1.00 0.00 N ATOM 303 CA ILE A 23 5.102 -6.963 -13.318 1.00 0.00 C ATOM 304 C ILE A 23 5.773 -5.589 -13.398 1.00 0.00 C ATOM 305 O ILE A 23 6.620 -5.345 -14.236 1.00 0.00 O ATOM 306 CB ILE A 23 6.114 -8.043 -12.871 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.705 -8.603 -11.502 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.533 -7.465 -12.772 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.530 -7.463 -10.493 1.00 0.00 C ATOM 0 H ILE A 23 5.174 -7.876 -15.242 1.00 0.00 H new ATOM 0 HA ILE A 23 4.298 -6.920 -12.584 1.00 0.00 H new ATOM 0 HB ILE A 23 6.111 -8.837 -13.618 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.774 -9.163 -11.594 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.463 -9.301 -11.145 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.223 -8.247 -12.456 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.839 -7.083 -13.746 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.545 -6.654 -12.044 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.240 -7.874 -9.526 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.470 -6.921 -10.390 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.755 -6.782 -10.845 1.00 0.00 H new ATOM 321 N VAL A 24 5.396 -4.692 -12.529 1.00 0.00 N ATOM 322 CA VAL A 24 6.002 -3.331 -12.533 1.00 0.00 C ATOM 323 C VAL A 24 6.262 -2.925 -11.088 1.00 0.00 C ATOM 324 O VAL A 24 5.531 -2.149 -10.522 1.00 0.00 O ATOM 325 CB VAL A 24 5.032 -2.325 -13.169 1.00 0.00 C ATOM 326 CG1 VAL A 24 5.790 -1.056 -13.563 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.387 -2.940 -14.416 1.00 0.00 C ATOM 0 H VAL A 24 4.688 -4.845 -11.811 1.00 0.00 H new ATOM 0 HA VAL A 24 6.929 -3.340 -13.107 1.00 0.00 H new ATOM 0 HB VAL A 24 4.255 -2.075 -12.446 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.098 -0.344 -14.014 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.241 -0.611 -12.676 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.571 -1.307 -14.280 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.700 -2.221 -14.862 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.162 -3.197 -15.138 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.839 -3.840 -14.136 1.00 0.00 H new ATOM 337 N ASN A 25 7.287 -3.449 -10.478 1.00 0.00 N ATOM 338 CA ASN A 25 7.563 -3.090 -9.060 1.00 0.00 C ATOM 339 C ASN A 25 8.221 -1.717 -9.000 1.00 0.00 C ATOM 340 O ASN A 25 9.016 -1.354 -9.847 1.00 0.00 O ATOM 341 CB ASN A 25 8.482 -4.139 -8.434 1.00 0.00 C ATOM 342 CG ASN A 25 9.109 -3.585 -7.151 1.00 0.00 C ATOM 343 OD1 ASN A 25 8.490 -3.593 -6.106 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.318 -3.098 -7.188 1.00 0.00 N ATOM 0 H ASN A 25 7.943 -4.108 -10.898 1.00 0.00 H new ATOM 0 HA ASN A 25 6.626 -3.061 -8.503 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.917 -5.044 -8.211 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.264 -4.418 -9.140 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.743 -2.724 -6.340 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.838 -3.091 -8.065 1.00 0.00 H new ATOM 351 N SER A 26 7.886 -0.949 -8.001 1.00 0.00 N ATOM 352 CA SER A 26 8.472 0.409 -7.867 1.00 0.00 C ATOM 353 C SER A 26 8.333 0.873 -6.415 1.00 0.00 C ATOM 354 O SER A 26 7.315 0.656 -5.783 1.00 0.00 O ATOM 355 CB SER A 26 7.732 1.368 -8.806 1.00 0.00 C ATOM 356 OG SER A 26 6.598 1.909 -8.141 1.00 0.00 O ATOM 0 H SER A 26 7.226 -1.208 -7.267 1.00 0.00 H new ATOM 0 HA SER A 26 9.528 0.393 -8.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.399 2.171 -9.121 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.420 0.841 -9.708 1.00 0.00 H new ATOM 0 HG SER A 26 5.980 1.185 -7.908 1.00 0.00 H new ATOM 362 N ASN A 27 9.354 1.500 -5.886 1.00 0.00 N ATOM 363 CA ASN A 27 9.316 1.989 -4.472 1.00 0.00 C ATOM 364 C ASN A 27 9.306 0.803 -3.498 1.00 0.00 C ATOM 365 O ASN A 27 10.019 0.796 -2.514 1.00 0.00 O ATOM 366 CB ASN A 27 8.076 2.865 -4.248 1.00 0.00 C ATOM 367 CG ASN A 27 8.501 4.333 -4.178 1.00 0.00 C ATOM 368 OD1 ASN A 27 9.198 4.734 -3.267 1.00 0.00 O ATOM 369 ND2 ASN A 27 8.112 5.157 -5.111 1.00 0.00 N ATOM 0 H ASN A 27 10.224 1.697 -6.380 1.00 0.00 H new ATOM 0 HA ASN A 27 10.208 2.587 -4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.362 2.719 -5.059 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.574 2.575 -3.325 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.393 6.137 -5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.527 4.822 -5.876 1.00 0.00 H new ATOM 376 N GLY A 28 8.511 -0.197 -3.765 1.00 0.00 N ATOM 377 CA GLY A 28 8.463 -1.380 -2.853 1.00 0.00 C ATOM 378 C GLY A 28 7.174 -2.179 -3.079 1.00 0.00 C ATOM 379 O GLY A 28 7.058 -3.310 -2.648 1.00 0.00 O ATOM 0 H GLY A 28 7.892 -0.248 -4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.329 -2.018 -3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.516 -1.050 -1.816 1.00 0.00 H new ATOM 383 N GLU A 29 6.203 -1.604 -3.744 1.00 0.00 N ATOM 384 CA GLU A 29 4.922 -2.339 -3.986 1.00 0.00 C ATOM 385 C GLU A 29 4.915 -2.907 -5.411 1.00 0.00 C ATOM 386 O GLU A 29 5.794 -2.630 -6.203 1.00 0.00 O ATOM 387 CB GLU A 29 3.743 -1.373 -3.810 1.00 0.00 C ATOM 388 CG GLU A 29 3.014 -1.659 -2.492 1.00 0.00 C ATOM 389 CD GLU A 29 2.650 -0.333 -1.812 1.00 0.00 C ATOM 390 OE1 GLU A 29 2.089 0.523 -2.480 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.938 -0.195 -0.635 1.00 0.00 O ATOM 0 H GLU A 29 6.241 -0.660 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 29 4.831 -3.159 -3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.102 -0.344 -3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.051 -1.476 -4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.113 -2.242 -2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.648 -2.255 -1.835 1.00 0.00 H new ATOM 398 N LEU A 30 3.927 -3.705 -5.737 1.00 0.00 N ATOM 399 CA LEU A 30 3.851 -4.299 -7.107 1.00 0.00 C ATOM 400 C LEU A 30 2.624 -3.746 -7.826 1.00 0.00 C ATOM 401 O LEU A 30 1.527 -3.759 -7.301 1.00 0.00 O ATOM 402 CB LEU A 30 3.711 -5.825 -7.017 1.00 0.00 C ATOM 403 CG LEU A 30 4.796 -6.436 -6.119 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.169 -5.885 -6.504 1.00 0.00 C ATOM 405 CD2 LEU A 30 4.502 -6.116 -4.648 1.00 0.00 C ATOM 0 H LEU A 30 3.168 -3.971 -5.110 1.00 0.00 H new ATOM 0 HA LEU A 30 4.762 -4.046 -7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.726 -6.079 -6.624 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.777 -6.257 -8.015 1.00 0.00 H new ATOM 0 HG LEU A 30 4.796 -7.517 -6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.931 -6.325 -5.861 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.383 -6.135 -7.543 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.173 -4.802 -6.383 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.277 -6.553 -4.019 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.487 -5.035 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.533 -6.532 -4.372 1.00 0.00 H new ATOM 417 N TYR A 31 2.797 -3.274 -9.029 1.00 0.00 N ATOM 418 CA TYR A 31 1.641 -2.732 -9.796 1.00 0.00 C ATOM 419 C TYR A 31 1.776 -3.157 -11.261 1.00 0.00 C ATOM 420 O TYR A 31 2.832 -3.562 -11.706 1.00 0.00 O ATOM 421 CB TYR A 31 1.610 -1.191 -9.739 1.00 0.00 C ATOM 422 CG TYR A 31 2.390 -0.646 -8.554 1.00 0.00 C ATOM 423 CD1 TYR A 31 3.763 -0.891 -8.443 1.00 0.00 C ATOM 424 CD2 TYR A 31 1.745 0.138 -7.586 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.491 -0.361 -7.376 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.475 0.666 -6.511 1.00 0.00 C ATOM 427 CZ TYR A 31 3.849 0.416 -6.410 1.00 0.00 C ATOM 428 OH TYR A 31 4.576 0.944 -5.365 1.00 0.00 O ATOM 0 H TYR A 31 3.693 -3.240 -9.516 1.00 0.00 H new ATOM 0 HA TYR A 31 0.723 -3.121 -9.356 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.025 -0.786 -10.662 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.576 -0.852 -9.678 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.263 -1.494 -9.187 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.686 0.335 -7.668 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.551 -0.552 -7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.978 1.265 -5.762 1.00 0.00 H new ATOM 0 HH TYR A 31 5.533 0.816 -5.534 1.00 0.00 H new ATOM 438 N HIS A 32 0.720 -3.035 -12.014 1.00 0.00 N ATOM 439 CA HIS A 32 0.770 -3.383 -13.462 1.00 0.00 C ATOM 440 C HIS A 32 1.088 -2.105 -14.224 1.00 0.00 C ATOM 441 O HIS A 32 1.215 -1.047 -13.637 1.00 0.00 O ATOM 442 CB HIS A 32 -0.597 -3.892 -13.931 1.00 0.00 C ATOM 443 CG HIS A 32 -0.692 -5.377 -13.755 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.476 -5.945 -12.771 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.126 -6.424 -14.437 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.362 -7.281 -12.881 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.551 -7.627 -13.883 1.00 0.00 N ATOM 0 H HIS A 32 -0.187 -2.705 -11.684 1.00 0.00 H new ATOM 0 HA HIS A 32 1.518 -4.157 -13.634 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.388 -3.401 -13.364 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.748 -3.634 -14.979 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.547 -6.329 -15.276 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.865 -7.987 -12.237 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.298 -8.570 -14.179 1.00 0.00 H new ATOM 455 N GLU A 33 1.185 -2.170 -15.518 1.00 0.00 N ATOM 456 CA GLU A 33 1.458 -0.927 -16.281 1.00 0.00 C ATOM 457 C GLU A 33 0.170 -0.098 -16.332 1.00 0.00 C ATOM 458 O GLU A 33 0.140 0.995 -16.865 1.00 0.00 O ATOM 459 CB GLU A 33 1.929 -1.267 -17.703 1.00 0.00 C ATOM 460 CG GLU A 33 1.137 -2.461 -18.251 1.00 0.00 C ATOM 461 CD GLU A 33 0.871 -2.259 -19.745 1.00 0.00 C ATOM 462 OE1 GLU A 33 -0.137 -1.655 -20.071 1.00 0.00 O ATOM 463 OE2 GLU A 33 1.679 -2.714 -20.537 1.00 0.00 O ATOM 0 H GLU A 33 1.088 -3.019 -16.075 1.00 0.00 H new ATOM 0 HA GLU A 33 2.248 -0.357 -15.792 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.796 -0.403 -18.354 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.994 -1.500 -17.696 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.695 -3.384 -18.092 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.194 -2.562 -17.714 1.00 0.00 H new ATOM 470 N GLN A 34 -0.893 -0.619 -15.765 1.00 0.00 N ATOM 471 CA GLN A 34 -2.189 0.118 -15.755 1.00 0.00 C ATOM 472 C GLN A 34 -2.953 -0.214 -14.467 1.00 0.00 C ATOM 473 O GLN A 34 -4.113 -0.582 -14.496 1.00 0.00 O ATOM 474 CB GLN A 34 -3.025 -0.295 -16.974 1.00 0.00 C ATOM 475 CG GLN A 34 -2.339 0.184 -18.258 1.00 0.00 C ATOM 476 CD GLN A 34 -3.243 -0.099 -19.459 1.00 0.00 C ATOM 477 OE1 GLN A 34 -4.373 0.347 -19.503 1.00 0.00 O ATOM 478 NE2 GLN A 34 -2.793 -0.829 -20.442 1.00 0.00 N ATOM 0 H GLN A 34 -0.914 -1.530 -15.307 1.00 0.00 H new ATOM 0 HA GLN A 34 -1.999 1.190 -15.797 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.143 -1.378 -16.996 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.025 0.133 -16.903 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.127 1.251 -18.193 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.382 -0.324 -18.382 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.845 -1.204 -20.406 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.389 -1.025 -21.246 1.00 0.00 H new ATOM 487 N CYS A 35 -2.309 -0.079 -13.337 1.00 0.00 N ATOM 488 CA CYS A 35 -2.988 -0.375 -12.038 1.00 0.00 C ATOM 489 C CYS A 35 -2.576 0.672 -11.002 1.00 0.00 C ATOM 490 O CYS A 35 -3.249 0.871 -10.011 1.00 0.00 O ATOM 491 CB CYS A 35 -2.570 -1.760 -11.532 1.00 0.00 C ATOM 492 SG CYS A 35 -3.477 -3.055 -12.417 1.00 0.00 S ATOM 0 H CYS A 35 -1.339 0.225 -13.257 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.067 -0.352 -12.188 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.498 -1.897 -11.672 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.764 -1.837 -10.462 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.731 -4.115 -12.519 1.00 0.00 H new ATOM 497 N PHE A 36 -1.466 1.331 -11.222 1.00 0.00 N ATOM 498 CA PHE A 36 -0.982 2.362 -10.255 1.00 0.00 C ATOM 499 C PHE A 36 -2.159 3.200 -9.737 1.00 0.00 C ATOM 500 O PHE A 36 -2.780 3.935 -10.481 1.00 0.00 O ATOM 501 CB PHE A 36 0.025 3.277 -10.955 1.00 0.00 C ATOM 502 CG PHE A 36 1.373 2.601 -10.997 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.601 1.546 -11.886 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.394 3.029 -10.148 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.852 0.921 -11.924 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.646 2.405 -10.182 1.00 0.00 C ATOM 507 CZ PHE A 36 3.876 1.350 -11.070 1.00 0.00 C ATOM 0 H PHE A 36 -0.869 1.197 -12.038 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.506 1.863 -9.411 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.313 3.501 -11.967 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.099 4.227 -10.426 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.811 1.214 -12.543 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.217 3.845 -9.462 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.028 0.107 -12.612 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.434 2.738 -9.523 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.841 0.867 -11.097 1.00 0.00 H new ATOM 517 N VAL A 37 -2.466 3.092 -8.466 1.00 0.00 N ATOM 518 CA VAL A 37 -3.603 3.880 -7.891 1.00 0.00 C ATOM 519 C VAL A 37 -3.106 4.767 -6.749 1.00 0.00 C ATOM 520 O VAL A 37 -2.013 4.606 -6.244 1.00 0.00 O ATOM 521 CB VAL A 37 -4.691 2.943 -7.347 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.811 2.803 -8.381 1.00 0.00 C ATOM 523 CG2 VAL A 37 -4.105 1.561 -7.051 1.00 0.00 C ATOM 0 H VAL A 37 -1.978 2.492 -7.801 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.020 4.497 -8.687 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.088 3.367 -6.425 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.583 2.138 -7.994 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.244 3.783 -8.583 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.405 2.389 -9.304 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.889 0.908 -6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.696 1.135 -7.967 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.312 1.653 -6.308 1.00 0.00 H new ATOM 533 N CYS A 38 -3.918 5.704 -6.340 1.00 0.00 N ATOM 534 CA CYS A 38 -3.530 6.623 -5.231 1.00 0.00 C ATOM 535 C CYS A 38 -4.032 6.062 -3.896 1.00 0.00 C ATOM 536 O CYS A 38 -5.208 5.831 -3.715 1.00 0.00 O ATOM 537 CB CYS A 38 -4.172 7.991 -5.486 1.00 0.00 C ATOM 538 SG CYS A 38 -3.571 9.200 -4.279 1.00 0.00 S ATOM 0 H CYS A 38 -4.844 5.874 -6.732 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.445 6.719 -5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.938 8.328 -6.496 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.257 7.909 -5.420 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.079 10.367 -4.544 1.00 0.00 H new ATOM 543 N ALA A 39 -3.152 5.845 -2.957 1.00 0.00 N ATOM 544 CA ALA A 39 -3.583 5.303 -1.631 1.00 0.00 C ATOM 545 C ALA A 39 -4.607 6.251 -0.992 1.00 0.00 C ATOM 546 O ALA A 39 -5.212 5.935 0.014 1.00 0.00 O ATOM 547 CB ALA A 39 -2.367 5.174 -0.707 1.00 0.00 C ATOM 0 H ALA A 39 -2.151 6.019 -3.048 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.036 4.323 -1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.684 4.779 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.640 4.497 -1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.912 6.154 -0.566 1.00 0.00 H new ATOM 553 N GLN A 40 -4.798 7.411 -1.568 1.00 0.00 N ATOM 554 CA GLN A 40 -5.771 8.387 -0.997 1.00 0.00 C ATOM 555 C GLN A 40 -7.061 8.384 -1.827 1.00 0.00 C ATOM 556 O GLN A 40 -8.110 7.992 -1.354 1.00 0.00 O ATOM 557 CB GLN A 40 -5.151 9.790 -1.015 1.00 0.00 C ATOM 558 CG GLN A 40 -3.728 9.733 -0.442 1.00 0.00 C ATOM 559 CD GLN A 40 -3.652 10.563 0.842 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.476 10.422 1.722 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.687 11.427 0.986 1.00 0.00 N ATOM 0 H GLN A 40 -4.319 7.724 -2.413 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.007 8.104 0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.128 10.175 -2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.762 10.476 -0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.451 8.699 -0.235 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.016 10.113 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.994 11.546 0.247 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.624 11.984 1.838 1.00 0.00 H new ATOM 570 N CYS A 41 -6.993 8.824 -3.058 1.00 0.00 N ATOM 571 CA CYS A 41 -8.217 8.853 -3.918 1.00 0.00 C ATOM 572 C CYS A 41 -8.370 7.522 -4.658 1.00 0.00 C ATOM 573 O CYS A 41 -9.384 7.261 -5.278 1.00 0.00 O ATOM 574 CB CYS A 41 -8.097 9.992 -4.934 1.00 0.00 C ATOM 575 SG CYS A 41 -6.777 9.615 -6.114 1.00 0.00 S ATOM 0 H CYS A 41 -6.142 9.165 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.093 9.012 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.042 10.125 -5.460 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.883 10.930 -4.421 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.861 10.535 -6.049 1.00 0.00 H new ATOM 580 N PHE A 42 -7.371 6.680 -4.598 1.00 0.00 N ATOM 581 CA PHE A 42 -7.440 5.357 -5.294 1.00 0.00 C ATOM 582 C PHE A 42 -7.649 5.566 -6.794 1.00 0.00 C ATOM 583 O PHE A 42 -8.097 4.681 -7.497 1.00 0.00 O ATOM 584 CB PHE A 42 -8.590 4.524 -4.720 1.00 0.00 C ATOM 585 CG PHE A 42 -8.520 4.547 -3.209 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.448 3.935 -2.548 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.523 5.186 -2.471 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.380 3.960 -1.151 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.455 5.211 -1.073 1.00 0.00 C ATOM 590 CZ PHE A 42 -8.384 4.598 -0.413 1.00 0.00 C ATOM 0 H PHE A 42 -6.502 6.853 -4.092 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.502 4.825 -5.136 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.547 4.923 -5.057 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.527 3.498 -5.083 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.673 3.443 -3.117 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.349 5.660 -2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.553 3.487 -0.642 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.229 5.704 -0.504 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.332 4.617 0.666 1.00 0.00 H new ATOM 600 N GLN A 43 -7.315 6.726 -7.292 1.00 0.00 N ATOM 601 CA GLN A 43 -7.479 6.986 -8.748 1.00 0.00 C ATOM 602 C GLN A 43 -6.399 6.211 -9.504 1.00 0.00 C ATOM 603 O GLN A 43 -5.231 6.283 -9.174 1.00 0.00 O ATOM 604 CB GLN A 43 -7.329 8.485 -9.022 1.00 0.00 C ATOM 605 CG GLN A 43 -7.727 8.787 -10.471 1.00 0.00 C ATOM 606 CD GLN A 43 -7.933 10.294 -10.643 1.00 0.00 C ATOM 607 OE1 GLN A 43 -7.196 11.089 -10.093 1.00 0.00 O ATOM 608 NE2 GLN A 43 -8.911 10.724 -11.391 1.00 0.00 N ATOM 0 H GLN A 43 -6.936 7.504 -6.752 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.467 6.665 -9.078 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.956 9.055 -8.336 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.299 8.796 -8.845 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.952 8.435 -11.152 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.642 8.253 -10.726 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.530 10.058 -11.853 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.057 11.726 -11.514 1.00 0.00 H new ATOM 617 N GLN A 44 -6.783 5.463 -10.506 1.00 0.00 N ATOM 618 CA GLN A 44 -5.784 4.671 -11.280 1.00 0.00 C ATOM 619 C GLN A 44 -5.198 5.537 -12.398 1.00 0.00 C ATOM 620 O GLN A 44 -5.776 6.531 -12.795 1.00 0.00 O ATOM 621 CB GLN A 44 -6.446 3.424 -11.892 1.00 0.00 C ATOM 622 CG GLN A 44 -7.975 3.557 -11.873 1.00 0.00 C ATOM 623 CD GLN A 44 -8.401 4.733 -12.756 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.961 5.698 -12.275 1.00 0.00 O ATOM 625 NE2 GLN A 44 -8.157 4.694 -14.037 1.00 0.00 N ATOM 0 H GLN A 44 -7.748 5.367 -10.821 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.989 4.354 -10.605 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.100 3.289 -12.917 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.146 2.536 -11.335 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.434 2.636 -12.231 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.324 3.711 -10.852 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.687 3.885 -14.442 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.436 5.473 -14.633 1.00 0.00 H new ATOM 634 N PHE A 45 -4.050 5.166 -12.901 1.00 0.00 N ATOM 635 CA PHE A 45 -3.409 5.960 -13.986 1.00 0.00 C ATOM 636 C PHE A 45 -2.571 5.027 -14.876 1.00 0.00 C ATOM 637 O PHE A 45 -1.551 4.521 -14.449 1.00 0.00 O ATOM 638 CB PHE A 45 -2.511 7.029 -13.354 1.00 0.00 C ATOM 639 CG PHE A 45 -3.359 8.215 -12.962 1.00 0.00 C ATOM 640 CD1 PHE A 45 -3.821 9.096 -13.946 1.00 0.00 C ATOM 641 CD2 PHE A 45 -3.688 8.435 -11.618 1.00 0.00 C ATOM 642 CE1 PHE A 45 -4.608 10.196 -13.590 1.00 0.00 C ATOM 643 CE2 PHE A 45 -4.476 9.535 -11.262 1.00 0.00 C ATOM 644 CZ PHE A 45 -4.935 10.417 -12.247 1.00 0.00 C ATOM 0 H PHE A 45 -3.527 4.342 -12.604 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.172 6.441 -14.598 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.003 6.624 -12.479 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.738 7.336 -14.058 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -3.569 8.926 -14.982 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.333 7.756 -10.857 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.963 10.875 -14.351 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.730 9.704 -10.226 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.541 11.267 -11.971 1.00 0.00 H new ATOM 654 N PRO A 46 -3.034 4.820 -16.092 1.00 0.00 N ATOM 655 CA PRO A 46 -2.350 3.941 -17.069 1.00 0.00 C ATOM 656 C PRO A 46 -0.976 4.504 -17.457 1.00 0.00 C ATOM 657 O PRO A 46 -0.292 3.957 -18.300 1.00 0.00 O ATOM 658 CB PRO A 46 -3.273 3.924 -18.292 1.00 0.00 C ATOM 659 CG PRO A 46 -4.464 4.873 -18.003 1.00 0.00 C ATOM 660 CD PRO A 46 -4.278 5.439 -16.588 1.00 0.00 C ATOM 0 HA PRO A 46 -2.173 2.947 -16.659 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.734 4.249 -19.182 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.630 2.913 -18.487 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.497 5.679 -18.736 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.409 4.335 -18.078 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.199 6.526 -16.605 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.125 5.191 -15.949 1.00 0.00 H new ATOM 668 N GLU A 47 -0.576 5.591 -16.858 1.00 0.00 N ATOM 669 CA GLU A 47 0.747 6.199 -17.195 1.00 0.00 C ATOM 670 C GLU A 47 1.874 5.185 -16.957 1.00 0.00 C ATOM 671 O GLU A 47 2.955 5.314 -17.496 1.00 0.00 O ATOM 672 CB GLU A 47 0.966 7.429 -16.313 1.00 0.00 C ATOM 673 CG GLU A 47 0.326 8.658 -16.970 1.00 0.00 C ATOM 674 CD GLU A 47 -1.117 8.337 -17.380 1.00 0.00 C ATOM 675 OE1 GLU A 47 -1.913 8.050 -16.501 1.00 0.00 O ATOM 676 OE2 GLU A 47 -1.398 8.380 -18.566 1.00 0.00 O ATOM 0 H GLU A 47 -1.110 6.089 -16.145 1.00 0.00 H new ATOM 0 HA GLU A 47 0.755 6.488 -18.246 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.531 7.264 -15.327 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.033 7.598 -16.166 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.338 9.500 -16.277 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.904 8.957 -17.844 1.00 0.00 H new ATOM 683 N GLY A 48 1.629 4.181 -16.154 1.00 0.00 N ATOM 684 CA GLY A 48 2.686 3.161 -15.879 1.00 0.00 C ATOM 685 C GLY A 48 3.366 3.484 -14.550 1.00 0.00 C ATOM 686 O GLY A 48 3.833 2.608 -13.852 1.00 0.00 O ATOM 0 H GLY A 48 0.742 4.023 -15.676 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.245 2.165 -15.842 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.420 3.155 -16.684 1.00 0.00 H new ATOM 690 N LEU A 49 3.413 4.742 -14.195 1.00 0.00 N ATOM 691 CA LEU A 49 4.048 5.145 -12.906 1.00 0.00 C ATOM 692 C LEU A 49 3.830 6.638 -12.682 1.00 0.00 C ATOM 693 O LEU A 49 4.493 7.472 -13.271 1.00 0.00 O ATOM 694 CB LEU A 49 5.555 4.855 -12.934 1.00 0.00 C ATOM 695 CG LEU A 49 6.079 4.694 -11.496 1.00 0.00 C ATOM 696 CD1 LEU A 49 7.594 4.473 -11.528 1.00 0.00 C ATOM 697 CD2 LEU A 49 5.767 5.953 -10.673 1.00 0.00 C ATOM 0 H LEU A 49 3.036 5.512 -14.747 1.00 0.00 H new ATOM 0 HA LEU A 49 3.593 4.573 -12.097 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.750 3.948 -13.506 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.082 5.667 -13.435 1.00 0.00 H new ATOM 0 HG LEU A 49 5.589 3.837 -11.035 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.967 4.359 -10.510 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.818 3.572 -12.100 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.077 5.330 -11.997 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.143 5.826 -9.658 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.248 6.817 -11.133 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.689 6.111 -10.644 1.00 0.00 H new ATOM 709 N PHE A 50 2.917 6.978 -11.821 1.00 0.00 N ATOM 710 CA PHE A 50 2.656 8.411 -11.527 1.00 0.00 C ATOM 711 C PHE A 50 3.626 8.861 -10.428 1.00 0.00 C ATOM 712 O PHE A 50 4.820 8.936 -10.642 1.00 0.00 O ATOM 713 CB PHE A 50 1.201 8.582 -11.062 1.00 0.00 C ATOM 714 CG PHE A 50 0.790 7.467 -10.107 1.00 0.00 C ATOM 715 CD1 PHE A 50 1.746 6.757 -9.357 1.00 0.00 C ATOM 716 CD2 PHE A 50 -0.567 7.160 -9.959 1.00 0.00 C ATOM 717 CE1 PHE A 50 1.340 5.755 -8.472 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.970 6.153 -9.075 1.00 0.00 C ATOM 719 CZ PHE A 50 -0.016 5.451 -8.331 1.00 0.00 C ATOM 0 H PHE A 50 2.335 6.319 -11.304 1.00 0.00 H new ATOM 0 HA PHE A 50 2.806 9.019 -12.419 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.086 9.547 -10.569 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.538 8.585 -11.927 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.796 6.987 -9.466 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.306 7.702 -10.529 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.076 5.214 -7.896 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.018 5.918 -8.967 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.328 4.675 -7.648 1.00 0.00 H new ATOM 729 N TYR A 51 3.128 9.125 -9.249 1.00 0.00 N ATOM 730 CA TYR A 51 4.014 9.527 -8.131 1.00 0.00 C ATOM 731 C TYR A 51 3.887 8.457 -7.032 1.00 0.00 C ATOM 732 O TYR A 51 3.172 8.604 -6.058 1.00 0.00 O ATOM 733 CB TYR A 51 3.599 10.928 -7.655 1.00 0.00 C ATOM 734 CG TYR A 51 3.671 11.064 -6.150 1.00 0.00 C ATOM 735 CD1 TYR A 51 4.840 10.736 -5.443 1.00 0.00 C ATOM 736 CD2 TYR A 51 2.550 11.524 -5.465 1.00 0.00 C ATOM 737 CE1 TYR A 51 4.874 10.869 -4.049 1.00 0.00 C ATOM 738 CE2 TYR A 51 2.583 11.661 -4.070 1.00 0.00 C ATOM 739 CZ TYR A 51 3.747 11.334 -3.363 1.00 0.00 C ATOM 740 OH TYR A 51 3.782 11.469 -1.990 1.00 0.00 O ATOM 0 H TYR A 51 2.136 9.077 -9.016 1.00 0.00 H new ATOM 0 HA TYR A 51 5.061 9.587 -8.428 1.00 0.00 H new ATOM 0 HB2 TYR A 51 4.246 11.673 -8.117 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.583 11.137 -7.989 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.711 10.382 -5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.652 11.776 -6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.770 10.613 -3.504 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.712 12.018 -3.541 1.00 0.00 H new ATOM 0 HH TYR A 51 3.294 10.727 -1.576 1.00 0.00 H new ATOM 750 N GLU A 52 4.563 7.355 -7.212 1.00 0.00 N ATOM 751 CA GLU A 52 4.496 6.253 -6.232 1.00 0.00 C ATOM 752 C GLU A 52 5.461 6.545 -5.078 1.00 0.00 C ATOM 753 O GLU A 52 6.352 7.363 -5.198 1.00 0.00 O ATOM 754 CB GLU A 52 4.903 4.976 -6.961 1.00 0.00 C ATOM 755 CG GLU A 52 5.028 3.828 -5.975 1.00 0.00 C ATOM 756 CD GLU A 52 3.672 3.550 -5.318 1.00 0.00 C ATOM 757 OE1 GLU A 52 2.668 3.654 -6.004 1.00 0.00 O ATOM 758 OE2 GLU A 52 3.662 3.235 -4.139 1.00 0.00 O ATOM 0 H GLU A 52 5.168 7.176 -8.014 1.00 0.00 H new ATOM 0 HA GLU A 52 3.493 6.146 -5.818 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.163 4.732 -7.723 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.852 5.129 -7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.382 2.934 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.767 4.072 -5.212 1.00 0.00 H new ATOM 765 N PHE A 53 5.292 5.886 -3.960 1.00 0.00 N ATOM 766 CA PHE A 53 6.204 6.132 -2.803 1.00 0.00 C ATOM 767 C PHE A 53 6.423 4.831 -2.025 1.00 0.00 C ATOM 768 O PHE A 53 5.707 3.862 -2.193 1.00 0.00 O ATOM 769 CB PHE A 53 5.585 7.192 -1.883 1.00 0.00 C ATOM 770 CG PHE A 53 6.658 8.147 -1.409 1.00 0.00 C ATOM 771 CD1 PHE A 53 7.414 8.872 -2.339 1.00 0.00 C ATOM 772 CD2 PHE A 53 6.896 8.305 -0.041 1.00 0.00 C ATOM 773 CE1 PHE A 53 8.407 9.755 -1.898 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.888 9.188 0.402 1.00 0.00 C ATOM 775 CZ PHE A 53 8.644 9.912 -0.527 1.00 0.00 C ATOM 0 H PHE A 53 4.564 5.190 -3.799 1.00 0.00 H new ATOM 0 HA PHE A 53 7.166 6.489 -3.171 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.807 7.739 -2.415 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.109 6.712 -1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.231 8.750 -3.396 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.314 7.745 0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 53 8.990 10.315 -2.615 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.070 9.310 1.460 1.00 0.00 H new ATOM 0 HZ PHE A 53 9.411 10.592 -0.186 1.00 0.00 H new ATOM 785 N GLU A 54 7.420 4.805 -1.182 1.00 0.00 N ATOM 786 CA GLU A 54 7.716 3.575 -0.393 1.00 0.00 C ATOM 787 C GLU A 54 6.617 3.339 0.648 1.00 0.00 C ATOM 788 O GLU A 54 6.418 4.129 1.550 1.00 0.00 O ATOM 789 CB GLU A 54 9.066 3.734 0.312 1.00 0.00 C ATOM 790 CG GLU A 54 9.184 5.144 0.900 1.00 0.00 C ATOM 791 CD GLU A 54 10.027 6.023 -0.030 1.00 0.00 C ATOM 792 OE1 GLU A 54 9.454 6.631 -0.919 1.00 0.00 O ATOM 793 OE2 GLU A 54 11.230 6.075 0.165 1.00 0.00 O ATOM 0 H GLU A 54 8.047 5.590 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 54 7.754 2.719 -1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.162 2.991 1.104 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.878 3.555 -0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.193 5.579 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.642 5.099 1.888 1.00 0.00 H new ATOM 800 N GLY A 55 5.905 2.247 0.529 1.00 0.00 N ATOM 801 CA GLY A 55 4.821 1.942 1.510 1.00 0.00 C ATOM 802 C GLY A 55 3.611 2.844 1.258 1.00 0.00 C ATOM 803 O GLY A 55 2.579 2.697 1.885 1.00 0.00 O ATOM 0 H GLY A 55 6.029 1.552 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.528 0.896 1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.188 2.089 2.526 1.00 0.00 H new ATOM 807 N ARG A 56 3.727 3.779 0.349 1.00 0.00 N ATOM 808 CA ARG A 56 2.582 4.692 0.060 1.00 0.00 C ATOM 809 C ARG A 56 2.499 4.938 -1.446 1.00 0.00 C ATOM 810 O ARG A 56 3.490 5.197 -2.095 1.00 0.00 O ATOM 811 CB ARG A 56 2.788 6.026 0.782 1.00 0.00 C ATOM 812 CG ARG A 56 3.060 5.777 2.269 1.00 0.00 C ATOM 813 CD ARG A 56 3.114 7.114 3.012 1.00 0.00 C ATOM 814 NE ARG A 56 4.049 8.038 2.304 1.00 0.00 N ATOM 815 CZ ARG A 56 4.046 9.317 2.571 1.00 0.00 C ATOM 816 NH1 ARG A 56 3.233 9.799 3.470 1.00 0.00 N ATOM 817 NH2 ARG A 56 4.860 10.113 1.936 1.00 0.00 N ATOM 0 H ARG A 56 4.566 3.949 -0.205 1.00 0.00 H new ATOM 0 HA ARG A 56 1.657 4.233 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.623 6.566 0.336 1.00 0.00 H new ATOM 0 HB3 ARG A 56 1.904 6.653 0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.278 5.146 2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.002 5.243 2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.118 7.555 3.062 1.00 0.00 H new ATOM 0 HD3 ARG A 56 3.446 6.959 4.038 1.00 0.00 H new ATOM 0 HE ARG A 56 4.695 7.668 1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.596 9.177 3.968 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.234 10.798 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 56 5.496 9.737 1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.860 11.112 2.142 1.00 0.00 H new ATOM 831 N LYS A 57 1.324 4.854 -2.006 1.00 0.00 N ATOM 832 CA LYS A 57 1.172 5.075 -3.473 1.00 0.00 C ATOM 833 C LYS A 57 0.353 6.340 -3.726 1.00 0.00 C ATOM 834 O LYS A 57 -0.635 6.594 -3.065 1.00 0.00 O ATOM 835 CB LYS A 57 0.455 3.872 -4.092 1.00 0.00 C ATOM 836 CG LYS A 57 -0.901 3.674 -3.404 1.00 0.00 C ATOM 837 CD LYS A 57 -1.271 2.191 -3.403 1.00 0.00 C ATOM 838 CE LYS A 57 -2.133 1.878 -4.627 1.00 0.00 C ATOM 839 NZ LYS A 57 -2.945 0.658 -4.359 1.00 0.00 N ATOM 0 H LYS A 57 0.459 4.641 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 57 2.157 5.191 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.312 4.031 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.065 2.975 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.858 4.048 -2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.669 4.249 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.368 1.580 -3.415 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.812 1.941 -2.491 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.786 2.721 -4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.501 1.723 -5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.698 -0.081 -5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.749 0.315 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.956 0.888 -4.445 1.00 0.00 H new ATOM 853 N TYR A 58 0.759 7.140 -4.676 1.00 0.00 N ATOM 854 CA TYR A 58 0.008 8.391 -4.970 1.00 0.00 C ATOM 855 C TYR A 58 0.027 8.674 -6.464 1.00 0.00 C ATOM 856 O TYR A 58 0.897 8.233 -7.186 1.00 0.00 O ATOM 857 CB TYR A 58 0.707 9.569 -4.310 1.00 0.00 C ATOM 858 CG TYR A 58 0.849 9.372 -2.826 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.262 9.454 -1.980 1.00 0.00 C ATOM 860 CD2 TYR A 58 2.119 9.143 -2.298 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.094 9.296 -0.598 1.00 0.00 C ATOM 862 CE2 TYR A 58 2.293 8.994 -0.926 1.00 0.00 C ATOM 863 CZ TYR A 58 1.185 9.068 -0.071 1.00 0.00 C ATOM 864 OH TYR A 58 1.353 8.922 1.291 1.00 0.00 O ATOM 0 H TYR A 58 1.579 6.979 -5.261 1.00 0.00 H new ATOM 0 HA TYR A 58 -1.011 8.265 -4.604 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.693 9.703 -4.755 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.143 10.482 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.244 9.638 -2.390 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.972 9.081 -2.958 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.948 9.350 0.060 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.279 8.822 -0.521 1.00 0.00 H new ATOM 0 HH TYR A 58 0.542 8.534 1.681 1.00 0.00 H new ATOM 874 N CYS A 59 -0.892 9.472 -6.912 1.00 0.00 N ATOM 875 CA CYS A 59 -0.906 9.870 -8.338 1.00 0.00 C ATOM 876 C CYS A 59 -0.513 11.342 -8.381 1.00 0.00 C ATOM 877 O CYS A 59 -0.269 11.945 -7.352 1.00 0.00 O ATOM 878 CB CYS A 59 -2.300 9.669 -8.929 1.00 0.00 C ATOM 879 SG CYS A 59 -3.538 10.364 -7.808 1.00 0.00 S ATOM 0 H CYS A 59 -1.641 9.869 -6.345 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.215 9.265 -8.925 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.366 10.151 -9.904 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.491 8.607 -9.085 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.725 10.175 -8.302 1.00 0.00 H new ATOM 884 N GLU A 60 -0.439 11.934 -9.534 1.00 0.00 N ATOM 885 CA GLU A 60 -0.050 13.370 -9.584 1.00 0.00 C ATOM 886 C GLU A 60 -1.036 14.193 -8.745 1.00 0.00 C ATOM 887 O GLU A 60 -0.787 15.337 -8.425 1.00 0.00 O ATOM 888 CB GLU A 60 -0.058 13.857 -11.039 1.00 0.00 C ATOM 889 CG GLU A 60 0.372 15.330 -11.111 1.00 0.00 C ATOM 890 CD GLU A 60 1.648 15.550 -10.288 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.608 14.830 -10.511 1.00 0.00 O ATOM 892 OE2 GLU A 60 1.643 16.437 -9.450 1.00 0.00 O ATOM 0 H GLU A 60 -0.628 11.495 -10.435 1.00 0.00 H new ATOM 0 HA GLU A 60 0.954 13.492 -9.178 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.616 13.245 -11.638 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.056 13.741 -11.463 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.546 15.615 -12.148 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.427 15.969 -10.734 1.00 0.00 H new ATOM 899 N HIS A 61 -2.151 13.612 -8.373 1.00 0.00 N ATOM 900 CA HIS A 61 -3.141 14.361 -7.544 1.00 0.00 C ATOM 901 C HIS A 61 -2.536 14.641 -6.164 1.00 0.00 C ATOM 902 O HIS A 61 -2.385 15.777 -5.766 1.00 0.00 O ATOM 903 CB HIS A 61 -4.432 13.527 -7.406 1.00 0.00 C ATOM 904 CG HIS A 61 -4.921 13.540 -5.977 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.047 12.383 -5.216 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.305 14.571 -5.154 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.486 12.748 -3.998 1.00 0.00 C ATOM 908 NE2 HIS A 61 -5.660 14.068 -3.906 1.00 0.00 N ATOM 0 H HIS A 61 -2.416 12.655 -8.607 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.385 15.309 -8.023 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.203 13.928 -8.064 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.245 12.501 -7.723 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.328 15.614 -5.433 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.675 12.056 -3.191 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.984 14.595 -3.095 1.00 0.00 H new ATOM 916 N ASP A 62 -2.191 13.618 -5.432 1.00 0.00 N ATOM 917 CA ASP A 62 -1.599 13.838 -4.085 1.00 0.00 C ATOM 918 C ASP A 62 -0.296 14.625 -4.235 1.00 0.00 C ATOM 919 O ASP A 62 0.039 15.458 -3.414 1.00 0.00 O ATOM 920 CB ASP A 62 -1.320 12.487 -3.424 1.00 0.00 C ATOM 921 CG ASP A 62 -1.981 12.444 -2.046 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.200 12.436 -1.994 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.256 12.421 -1.064 1.00 0.00 O ATOM 0 H ASP A 62 -2.294 12.642 -5.709 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.293 14.402 -3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -1.703 11.680 -4.048 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.245 12.333 -3.328 1.00 0.00 H new ATOM 928 N PHE A 63 0.436 14.367 -5.285 1.00 0.00 N ATOM 929 CA PHE A 63 1.719 15.090 -5.508 1.00 0.00 C ATOM 930 C PHE A 63 1.439 16.562 -5.830 1.00 0.00 C ATOM 931 O PHE A 63 2.099 17.445 -5.316 1.00 0.00 O ATOM 932 CB PHE A 63 2.462 14.434 -6.674 1.00 0.00 C ATOM 933 CG PHE A 63 3.926 14.231 -6.332 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.298 13.788 -5.057 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.911 14.461 -7.301 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.642 13.570 -4.747 1.00 0.00 C ATOM 937 CE2 PHE A 63 6.261 14.243 -6.994 1.00 0.00 C ATOM 938 CZ PHE A 63 6.626 13.794 -5.717 1.00 0.00 C ATOM 0 H PHE A 63 0.198 13.682 -6.002 1.00 0.00 H new ATOM 0 HA PHE A 63 2.331 15.039 -4.607 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.002 13.474 -6.910 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.375 15.057 -7.564 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.540 13.614 -4.308 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.630 14.806 -8.285 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.922 13.229 -3.761 1.00 0.00 H new ATOM 0 HE2 PHE A 63 7.020 14.421 -7.741 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.666 13.621 -5.482 1.00 0.00 H new ATOM 948 N GLN A 64 0.468 16.844 -6.668 1.00 0.00 N ATOM 949 CA GLN A 64 0.176 18.271 -6.990 1.00 0.00 C ATOM 950 C GLN A 64 -0.372 18.955 -5.738 1.00 0.00 C ATOM 951 O GLN A 64 -0.294 20.158 -5.588 1.00 0.00 O ATOM 952 CB GLN A 64 -0.834 18.366 -8.144 1.00 0.00 C ATOM 953 CG GLN A 64 -2.267 18.191 -7.625 1.00 0.00 C ATOM 954 CD GLN A 64 -2.942 19.560 -7.503 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.156 20.050 -6.413 1.00 0.00 O ATOM 956 NE2 GLN A 64 -3.286 20.202 -8.584 1.00 0.00 N ATOM 0 H GLN A 64 -0.124 16.157 -7.134 1.00 0.00 H new ATOM 0 HA GLN A 64 1.092 18.770 -7.307 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.737 19.331 -8.640 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.616 17.601 -8.889 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.835 17.554 -8.303 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.255 17.693 -6.655 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.107 19.791 -9.500 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.735 21.115 -8.514 1.00 0.00 H new ATOM 965 N MET A 65 -0.901 18.183 -4.825 1.00 0.00 N ATOM 966 CA MET A 65 -1.427 18.766 -3.562 1.00 0.00 C ATOM 967 C MET A 65 -0.236 19.326 -2.793 1.00 0.00 C ATOM 968 O MET A 65 -0.294 20.396 -2.220 1.00 0.00 O ATOM 969 CB MET A 65 -2.123 17.678 -2.734 1.00 0.00 C ATOM 970 CG MET A 65 -3.627 17.954 -2.680 1.00 0.00 C ATOM 971 SD MET A 65 -4.321 17.852 -4.350 1.00 0.00 S ATOM 972 CE MET A 65 -5.319 19.360 -4.279 1.00 0.00 C ATOM 0 H MET A 65 -0.990 17.170 -4.903 1.00 0.00 H new ATOM 0 HA MET A 65 -2.155 19.550 -3.770 1.00 0.00 H new ATOM 0 HB2 MET A 65 -1.939 16.698 -3.175 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.711 17.656 -1.725 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.117 17.232 -2.027 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.811 18.942 -2.258 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.843 19.494 -5.225 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.045 19.278 -3.470 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.670 20.217 -4.099 1.00 0.00 H new ATOM 982 N LEU A 66 0.862 18.614 -2.816 1.00 0.00 N ATOM 983 CA LEU A 66 2.088 19.106 -2.127 1.00 0.00 C ATOM 984 C LEU A 66 2.613 20.291 -2.935 1.00 0.00 C ATOM 985 O LEU A 66 3.309 21.152 -2.432 1.00 0.00 O ATOM 986 CB LEU A 66 3.160 18.006 -2.101 1.00 0.00 C ATOM 987 CG LEU A 66 2.509 16.636 -1.889 1.00 0.00 C ATOM 988 CD1 LEU A 66 3.598 15.568 -1.759 1.00 0.00 C ATOM 989 CD2 LEU A 66 1.659 16.655 -0.613 1.00 0.00 C ATOM 0 H LEU A 66 0.960 17.713 -3.283 1.00 0.00 H new ATOM 0 HA LEU A 66 1.858 19.391 -1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.718 18.010 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.875 18.204 -1.303 1.00 0.00 H new ATOM 0 HG LEU A 66 1.871 16.407 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.135 14.593 -1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.198 15.548 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.237 15.802 -0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.199 15.678 -0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 66 2.293 16.888 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.881 17.412 -0.706 1.00 0.00 H new ATOM 1001 N PHE A 67 2.265 20.323 -4.198 1.00 0.00 N ATOM 1002 CA PHE A 67 2.706 21.425 -5.097 1.00 0.00 C ATOM 1003 C PHE A 67 4.220 21.341 -5.321 1.00 0.00 C ATOM 1004 O PHE A 67 4.829 22.259 -5.835 1.00 0.00 O ATOM 1005 CB PHE A 67 2.343 22.780 -4.477 1.00 0.00 C ATOM 1006 CG PHE A 67 1.868 23.721 -5.560 1.00 0.00 C ATOM 1007 CD1 PHE A 67 0.542 23.660 -6.009 1.00 0.00 C ATOM 1008 CD2 PHE A 67 2.752 24.656 -6.116 1.00 0.00 C ATOM 1009 CE1 PHE A 67 0.102 24.532 -7.012 1.00 0.00 C ATOM 1010 CE2 PHE A 67 2.311 25.527 -7.118 1.00 0.00 C ATOM 1011 CZ PHE A 67 0.986 25.464 -7.567 1.00 0.00 C ATOM 0 H PHE A 67 1.683 19.617 -4.648 1.00 0.00 H new ATOM 0 HA PHE A 67 2.199 21.326 -6.057 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.564 22.651 -3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.209 23.202 -3.968 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.140 22.940 -5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.774 24.704 -5.771 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -0.920 24.485 -7.358 1.00 0.00 H new ATOM 0 HE2 PHE A 67 2.992 26.248 -7.545 1.00 0.00 H new ATOM 0 HZ PHE A 67 0.646 26.135 -8.342 1.00 0.00 H new