USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 446 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 138:sc= 0.0499 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 16 TYR OH : rot -146:sc= 0.494 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.016) USER MOD Single : A 35 MET CE :methyl 179:sc= 0 (180deg=-0.000343) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.543 K(o=-0.54,f=-2.2) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.325 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 51 GLN : amide:sc= -0.0236 K(o=-0.024,f=-0.67) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 59 ASN : amide:sc= -0.709 X(o=-0.71,f=-0.43) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.654 -4.763 5.833 1.00 0.00 N ATOM 60 CA GLY A 7 -8.603 -4.608 4.845 1.00 0.00 C ATOM 61 C GLY A 7 -7.650 -5.787 4.823 1.00 0.00 C ATOM 62 O GLY A 7 -7.374 -6.392 5.859 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.051 -4.488 3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.043 -3.696 5.054 1.00 0.00 H new ATOM 66 N THR A 8 -7.145 -6.116 3.637 1.00 0.00 N ATOM 67 CA THR A 8 -6.219 -7.231 3.484 1.00 0.00 C ATOM 68 C THR A 8 -4.794 -6.814 3.826 1.00 0.00 C ATOM 69 O THR A 8 -4.337 -5.726 3.472 1.00 0.00 O ATOM 70 CB THR A 8 -6.248 -7.791 2.049 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.555 -8.288 1.743 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.225 -8.905 1.883 1.00 0.00 C ATOM 0 H THR A 8 -7.362 -5.626 2.769 1.00 0.00 H new ATOM 0 HA THR A 8 -6.542 -8.008 4.177 1.00 0.00 H new ATOM 0 HB THR A 8 -5.997 -6.983 1.362 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.565 -8.640 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.263 -9.285 0.862 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.227 -8.516 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.450 -9.713 2.580 1.00 0.00 H new ATOM 80 N PRO A 9 -4.071 -7.697 4.531 1.00 0.00 N ATOM 81 CA PRO A 9 -2.685 -7.442 4.936 1.00 0.00 C ATOM 82 C PRO A 9 -1.724 -7.453 3.752 1.00 0.00 C ATOM 83 O PRO A 9 -1.848 -8.278 2.847 1.00 0.00 O ATOM 84 CB PRO A 9 -2.375 -8.600 5.887 1.00 0.00 C ATOM 85 CG PRO A 9 -3.299 -9.692 5.469 1.00 0.00 C ATOM 86 CD PRO A 9 -4.551 -9.012 4.987 1.00 0.00 C ATOM 0 HA PRO A 9 -2.567 -6.457 5.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.333 -8.910 5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.543 -8.315 6.926 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.855 -10.298 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.514 -10.362 6.302 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.025 -9.569 4.179 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.289 -8.916 5.784 1.00 0.00 H new ATOM 94 N TYR A 10 -0.767 -6.532 3.764 1.00 0.00 N ATOM 95 CA TYR A 10 0.214 -6.434 2.690 1.00 0.00 C ATOM 96 C TYR A 10 1.607 -6.158 3.248 1.00 0.00 C ATOM 97 O TYR A 10 1.786 -6.014 4.457 1.00 0.00 O ATOM 98 CB TYR A 10 -0.182 -5.330 1.708 1.00 0.00 C ATOM 99 CG TYR A 10 -1.061 -5.813 0.576 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.366 -6.227 0.812 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.586 -5.856 -0.729 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.173 -6.670 -0.218 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.386 -6.296 -1.766 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.678 -6.702 -1.506 1.00 0.00 C ATOM 105 OH TYR A 10 -3.478 -7.142 -2.536 1.00 0.00 O ATOM 0 H TYR A 10 -0.650 -5.842 4.506 1.00 0.00 H new ATOM 0 HA TYR A 10 0.235 -7.388 2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.704 -4.542 2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.721 -4.885 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.757 -6.202 1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.426 -5.540 -0.936 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.185 -6.989 -0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.002 -6.322 -2.775 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.357 -6.561 -3.316 1.00 0.00 H new ATOM 115 N ARG A 11 2.590 -6.087 2.356 1.00 0.00 N ATOM 116 CA ARG A 11 3.968 -5.829 2.758 1.00 0.00 C ATOM 117 C ARG A 11 4.696 -5.001 1.703 1.00 0.00 C ATOM 118 O ARG A 11 4.687 -5.340 0.520 1.00 0.00 O ATOM 119 CB ARG A 11 4.709 -7.147 2.989 1.00 0.00 C ATOM 120 CG ARG A 11 6.219 -6.991 3.062 1.00 0.00 C ATOM 121 CD ARG A 11 6.885 -8.255 3.585 1.00 0.00 C ATOM 122 NE ARG A 11 6.971 -9.292 2.560 1.00 0.00 N ATOM 123 CZ ARG A 11 7.661 -10.417 2.710 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.320 -10.650 3.836 1.00 0.00 N ATOM 125 NH2 ARG A 11 7.692 -11.313 1.731 1.00 0.00 N ATOM 0 H ARG A 11 2.458 -6.204 1.351 1.00 0.00 H new ATOM 0 HA ARG A 11 3.949 -5.263 3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.353 -7.597 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.462 -7.839 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.610 -6.755 2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.468 -6.152 3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.886 -8.016 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.323 -8.634 4.438 1.00 0.00 H new ATOM 0 HE ARG A 11 6.474 -9.144 1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.298 -9.964 4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.849 -11.515 3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.186 -11.138 0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.222 -12.177 1.847 1.00 0.00 H new ATOM 139 N ALA A 12 5.325 -3.915 2.140 1.00 0.00 N ATOM 140 CA ALA A 12 6.058 -3.040 1.234 1.00 0.00 C ATOM 141 C ALA A 12 7.376 -3.677 0.804 1.00 0.00 C ATOM 142 O ALA A 12 8.347 -3.688 1.560 1.00 0.00 O ATOM 143 CB ALA A 12 6.311 -1.692 1.892 1.00 0.00 C ATOM 0 H ALA A 12 5.342 -3.620 3.116 1.00 0.00 H new ATOM 0 HA ALA A 12 5.450 -2.888 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.859 -1.048 1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.359 -1.226 2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.897 -1.835 2.800 1.00 0.00 H new ATOM 149 N MET A 13 7.402 -4.206 -0.415 1.00 0.00 N ATOM 150 CA MET A 13 8.601 -4.844 -0.945 1.00 0.00 C ATOM 151 C MET A 13 9.755 -3.849 -1.027 1.00 0.00 C ATOM 152 O MET A 13 10.923 -4.232 -0.958 1.00 0.00 O ATOM 153 CB MET A 13 8.322 -5.433 -2.329 1.00 0.00 C ATOM 154 CG MET A 13 7.128 -6.374 -2.359 1.00 0.00 C ATOM 155 SD MET A 13 7.246 -7.604 -3.672 1.00 0.00 S ATOM 156 CE MET A 13 6.518 -6.709 -5.042 1.00 0.00 C ATOM 0 H MET A 13 6.607 -4.205 -1.054 1.00 0.00 H new ATOM 0 HA MET A 13 8.885 -5.648 -0.266 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.151 -4.619 -3.034 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.206 -5.970 -2.671 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.046 -6.881 -1.398 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.215 -5.793 -2.492 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.519 -7.340 -5.931 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.493 -6.434 -4.793 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.098 -5.807 -5.237 1.00 0.00 H new ATOM 166 N TYR A 14 9.420 -2.572 -1.174 1.00 0.00 N ATOM 167 CA TYR A 14 10.429 -1.524 -1.267 1.00 0.00 C ATOM 168 C TYR A 14 9.919 -0.222 -0.656 1.00 0.00 C ATOM 169 O TYR A 14 8.729 0.082 -0.722 1.00 0.00 O ATOM 170 CB TYR A 14 10.823 -1.295 -2.727 1.00 0.00 C ATOM 171 CG TYR A 14 10.719 -2.537 -3.584 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.775 -3.437 -3.667 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.567 -2.809 -4.311 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.685 -4.572 -4.449 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.469 -3.943 -5.095 1.00 0.00 C ATOM 176 CZ TYR A 14 10.530 -4.821 -5.160 1.00 0.00 C ATOM 177 OH TYR A 14 10.436 -5.950 -5.941 1.00 0.00 O ATOM 0 H TYR A 14 8.458 -2.238 -1.231 1.00 0.00 H new ATOM 0 HA TYR A 14 11.306 -1.848 -0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.186 -0.518 -3.149 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.847 -0.923 -2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.681 -3.246 -3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.734 -2.123 -4.263 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.515 -5.261 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.566 -4.140 -5.654 1.00 0.00 H new ATOM 0 HH TYR A 14 9.557 -5.976 -6.374 1.00 0.00 H new ATOM 187 N GLN A 15 10.831 0.542 -0.063 1.00 0.00 N ATOM 188 CA GLN A 15 10.475 1.812 0.560 1.00 0.00 C ATOM 189 C GLN A 15 9.949 2.799 -0.478 1.00 0.00 C ATOM 190 O GLN A 15 10.380 2.790 -1.631 1.00 0.00 O ATOM 191 CB GLN A 15 11.685 2.407 1.281 1.00 0.00 C ATOM 192 CG GLN A 15 11.400 3.745 1.944 1.00 0.00 C ATOM 193 CD GLN A 15 12.637 4.363 2.566 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.284 3.759 3.422 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.973 5.574 2.137 1.00 0.00 N ATOM 0 H GLN A 15 11.821 0.304 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 15 9.685 1.623 1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.030 1.702 2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.499 2.531 0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.988 4.432 1.205 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.640 3.610 2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.408 6.038 1.426 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.796 6.040 2.519 1.00 0.00 H new ATOM 204 N TYR A 16 9.017 3.648 -0.060 1.00 0.00 N ATOM 205 CA TYR A 16 8.431 4.639 -0.954 1.00 0.00 C ATOM 206 C TYR A 16 8.640 6.051 -0.414 1.00 0.00 C ATOM 207 O TYR A 16 8.709 6.260 0.798 1.00 0.00 O ATOM 208 CB TYR A 16 6.937 4.368 -1.140 1.00 0.00 C ATOM 209 CG TYR A 16 6.262 5.328 -2.094 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.455 5.225 -3.466 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.430 6.336 -1.624 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.841 6.100 -4.342 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.811 7.215 -2.491 1.00 0.00 C ATOM 214 CZ TYR A 16 5.020 7.093 -3.849 1.00 0.00 C ATOM 215 OH TYR A 16 4.405 7.966 -4.718 1.00 0.00 O ATOM 0 H TYR A 16 8.651 3.670 0.892 1.00 0.00 H new ATOM 0 HA TYR A 16 8.931 4.561 -1.920 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.804 3.350 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.442 4.425 -0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.096 4.448 -3.855 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.264 6.434 -0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.003 6.007 -5.406 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.167 7.993 -2.108 1.00 0.00 H new ATOM 0 HH TYR A 16 4.334 8.849 -4.299 1.00 0.00 H new ATOM 225 N ARG A 17 8.739 7.016 -1.322 1.00 0.00 N ATOM 226 CA ARG A 17 8.940 8.408 -0.938 1.00 0.00 C ATOM 227 C ARG A 17 7.846 9.297 -1.523 1.00 0.00 C ATOM 228 O ARG A 17 7.969 9.829 -2.627 1.00 0.00 O ATOM 229 CB ARG A 17 10.313 8.895 -1.406 1.00 0.00 C ATOM 230 CG ARG A 17 11.469 8.317 -0.607 1.00 0.00 C ATOM 231 CD ARG A 17 12.768 9.054 -0.894 1.00 0.00 C ATOM 232 NE ARG A 17 13.338 8.675 -2.185 1.00 0.00 N ATOM 233 CZ ARG A 17 14.087 7.594 -2.368 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.355 6.788 -1.350 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.569 7.316 -3.573 1.00 0.00 N ATOM 0 H ARG A 17 8.683 6.860 -2.328 1.00 0.00 H new ATOM 0 HA ARG A 17 8.891 8.470 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.443 8.635 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.345 9.983 -1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.243 8.377 0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.588 7.261 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.586 10.129 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.488 8.842 -0.103 1.00 0.00 H new ATOM 0 HE ARG A 17 13.150 9.273 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.985 6.997 -0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.931 5.958 -1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.364 7.933 -4.359 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.144 6.485 -3.713 1.00 0.00 H new ATOM 249 N PRO A 18 6.751 9.462 -0.768 1.00 0.00 N ATOM 250 CA PRO A 18 5.614 10.286 -1.191 1.00 0.00 C ATOM 251 C PRO A 18 5.949 11.773 -1.203 1.00 0.00 C ATOM 252 O PRO A 18 6.330 12.341 -0.179 1.00 0.00 O ATOM 253 CB PRO A 18 4.547 9.987 -0.135 1.00 0.00 C ATOM 254 CG PRO A 18 5.314 9.567 1.071 1.00 0.00 C ATOM 255 CD PRO A 18 6.537 8.858 0.558 1.00 0.00 C ATOM 0 HA PRO A 18 5.301 10.057 -2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.936 10.866 0.071 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.870 9.200 -0.468 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.589 10.429 1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.718 8.909 1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.395 9.012 1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.378 7.782 0.488 1.00 0.00 H new ATOM 263 N GLN A 19 5.805 12.398 -2.367 1.00 0.00 N ATOM 264 CA GLN A 19 6.093 13.820 -2.511 1.00 0.00 C ATOM 265 C GLN A 19 5.104 14.660 -1.710 1.00 0.00 C ATOM 266 O GLN A 19 5.415 15.776 -1.296 1.00 0.00 O ATOM 267 CB GLN A 19 6.046 14.225 -3.986 1.00 0.00 C ATOM 268 CG GLN A 19 7.302 13.856 -4.758 1.00 0.00 C ATOM 269 CD GLN A 19 7.349 14.489 -6.134 1.00 0.00 C ATOM 270 OE1 GLN A 19 7.565 15.694 -6.269 1.00 0.00 O ATOM 271 NE2 GLN A 19 7.146 13.679 -7.166 1.00 0.00 N ATOM 0 H GLN A 19 5.491 11.942 -3.224 1.00 0.00 H new ATOM 0 HA GLN A 19 7.095 14.003 -2.123 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.186 13.749 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.891 15.302 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.178 14.167 -4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.356 12.772 -4.859 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.971 12.687 -7.009 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.166 14.049 -8.116 1.00 0.00 H new ATOM 280 N ASN A 20 3.910 14.115 -1.495 1.00 0.00 N ATOM 281 CA ASN A 20 2.875 14.815 -0.744 1.00 0.00 C ATOM 282 C ASN A 20 2.291 13.918 0.343 1.00 0.00 C ATOM 283 O ASN A 20 2.640 12.742 0.445 1.00 0.00 O ATOM 284 CB ASN A 20 1.763 15.286 -1.684 1.00 0.00 C ATOM 285 CG ASN A 20 2.275 15.587 -3.079 1.00 0.00 C ATOM 286 OD1 ASN A 20 2.838 16.653 -3.329 1.00 0.00 O ATOM 287 ND2 ASN A 20 2.081 14.646 -3.996 1.00 0.00 N ATOM 0 H ASN A 20 3.636 13.191 -1.830 1.00 0.00 H new ATOM 0 HA ASN A 20 3.331 15.683 -0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.990 14.520 -1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.296 16.180 -1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.404 14.792 -4.953 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.609 13.778 -3.744 1.00 0.00 H new ATOM 294 N GLU A 21 1.399 14.481 1.153 1.00 0.00 N ATOM 295 CA GLU A 21 0.767 13.731 2.232 1.00 0.00 C ATOM 296 C GLU A 21 -0.269 12.755 1.682 1.00 0.00 C ATOM 297 O GLU A 21 -0.446 11.658 2.212 1.00 0.00 O ATOM 298 CB GLU A 21 0.107 14.687 3.228 1.00 0.00 C ATOM 299 CG GLU A 21 1.099 15.493 4.048 1.00 0.00 C ATOM 300 CD GLU A 21 0.428 16.553 4.900 1.00 0.00 C ATOM 301 OE1 GLU A 21 -0.185 16.190 5.926 1.00 0.00 O ATOM 302 OE2 GLU A 21 0.516 17.745 4.541 1.00 0.00 O ATOM 0 H GLU A 21 1.098 15.453 1.082 1.00 0.00 H new ATOM 0 HA GLU A 21 1.541 13.160 2.746 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.543 15.372 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.528 14.113 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.664 14.819 4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.815 15.970 3.379 1.00 0.00 H new ATOM 309 N ASP A 22 -0.951 13.164 0.618 1.00 0.00 N ATOM 310 CA ASP A 22 -1.970 12.327 -0.004 1.00 0.00 C ATOM 311 C ASP A 22 -1.487 10.885 -0.128 1.00 0.00 C ATOM 312 O ASP A 22 -2.186 9.951 0.265 1.00 0.00 O ATOM 313 CB ASP A 22 -2.338 12.874 -1.384 1.00 0.00 C ATOM 314 CG ASP A 22 -2.657 14.356 -1.353 1.00 0.00 C ATOM 315 OD1 ASP A 22 -1.724 15.168 -1.526 1.00 0.00 O ATOM 316 OD2 ASP A 22 -3.840 14.703 -1.156 1.00 0.00 O ATOM 0 H ASP A 22 -0.817 14.070 0.168 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.855 12.342 0.632 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.513 12.697 -2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.199 12.328 -1.770 1.00 0.00 H new ATOM 321 N GLU A 23 -0.289 10.712 -0.677 1.00 0.00 N ATOM 322 CA GLU A 23 0.285 9.383 -0.854 1.00 0.00 C ATOM 323 C GLU A 23 0.755 8.812 0.481 1.00 0.00 C ATOM 324 O GLU A 23 1.201 9.548 1.362 1.00 0.00 O ATOM 325 CB GLU A 23 1.455 9.436 -1.839 1.00 0.00 C ATOM 326 CG GLU A 23 1.121 10.138 -3.144 1.00 0.00 C ATOM 327 CD GLU A 23 2.253 10.069 -4.150 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.396 10.410 -3.781 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.996 9.674 -5.307 1.00 0.00 O ATOM 0 H GLU A 23 0.303 11.475 -1.007 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.490 8.730 -1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.294 9.946 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.782 8.419 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.228 9.687 -3.576 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.884 11.182 -2.940 1.00 0.00 H new ATOM 336 N LEU A 24 0.650 7.495 0.623 1.00 0.00 N ATOM 337 CA LEU A 24 1.064 6.823 1.850 1.00 0.00 C ATOM 338 C LEU A 24 2.501 6.325 1.741 1.00 0.00 C ATOM 339 O LEU A 24 2.841 5.579 0.823 1.00 0.00 O ATOM 340 CB LEU A 24 0.127 5.652 2.154 1.00 0.00 C ATOM 341 CG LEU A 24 0.050 5.217 3.617 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.230 6.412 4.516 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.018 4.148 3.800 1.00 0.00 C ATOM 0 H LEU A 24 0.282 6.872 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 24 1.011 7.544 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.876 5.920 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.442 4.796 1.557 1.00 0.00 H new ATOM 0 HG LEU A 24 1.013 4.793 3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.281 6.083 5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.570 7.145 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.179 6.866 4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.059 3.850 4.848 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.987 4.546 3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.774 3.281 3.186 1.00 0.00 H new ATOM 355 N GLU A 25 3.340 6.741 2.684 1.00 0.00 N ATOM 356 CA GLU A 25 4.740 6.335 2.694 1.00 0.00 C ATOM 357 C GLU A 25 4.879 4.867 3.087 1.00 0.00 C ATOM 358 O GLU A 25 4.066 4.336 3.845 1.00 0.00 O ATOM 359 CB GLU A 25 5.542 7.211 3.659 1.00 0.00 C ATOM 360 CG GLU A 25 7.046 7.038 3.532 1.00 0.00 C ATOM 361 CD GLU A 25 7.582 5.927 4.413 1.00 0.00 C ATOM 362 OE1 GLU A 25 6.862 5.509 5.344 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.721 5.475 4.172 1.00 0.00 O ATOM 0 H GLU A 25 3.074 7.359 3.451 1.00 0.00 H new ATOM 0 HA GLU A 25 5.135 6.462 1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.289 8.256 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.243 6.979 4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.297 6.826 2.493 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.539 7.974 3.794 1.00 0.00 H new ATOM 370 N LEU A 26 5.913 4.216 2.566 1.00 0.00 N ATOM 371 CA LEU A 26 6.159 2.809 2.861 1.00 0.00 C ATOM 372 C LEU A 26 7.628 2.571 3.194 1.00 0.00 C ATOM 373 O LEU A 26 8.479 3.424 2.938 1.00 0.00 O ATOM 374 CB LEU A 26 5.747 1.939 1.672 1.00 0.00 C ATOM 375 CG LEU A 26 4.286 2.050 1.233 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.111 1.513 -0.179 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.379 1.308 2.204 1.00 0.00 C ATOM 0 H LEU A 26 6.595 4.640 1.937 1.00 0.00 H new ATOM 0 HA LEU A 26 5.560 2.535 3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.381 2.195 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.953 0.898 1.921 1.00 0.00 H new ATOM 0 HG LEU A 26 4.005 3.103 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.065 1.600 -0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.731 2.088 -0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.411 0.465 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.344 1.398 1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.660 0.255 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.483 1.739 3.200 1.00 0.00 H new ATOM 389 N ARG A 27 7.920 1.407 3.765 1.00 0.00 N ATOM 390 CA ARG A 27 9.286 1.057 4.133 1.00 0.00 C ATOM 391 C ARG A 27 9.559 -0.421 3.867 1.00 0.00 C ATOM 392 O ARG A 27 8.744 -1.281 4.200 1.00 0.00 O ATOM 393 CB ARG A 27 9.538 1.376 5.607 1.00 0.00 C ATOM 394 CG ARG A 27 10.889 0.895 6.112 1.00 0.00 C ATOM 395 CD ARG A 27 11.968 1.946 5.903 1.00 0.00 C ATOM 396 NE ARG A 27 13.026 1.850 6.905 1.00 0.00 N ATOM 397 CZ ARG A 27 12.872 2.212 8.174 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.708 2.690 8.594 1.00 0.00 N ATOM 399 NH2 ARG A 27 13.882 2.094 9.026 1.00 0.00 N ATOM 0 H ARG A 27 7.228 0.690 3.983 1.00 0.00 H new ATOM 0 HA ARG A 27 9.964 1.650 3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.467 2.454 5.754 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.751 0.920 6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.817 0.652 7.172 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.167 -0.022 5.593 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.399 1.831 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.520 2.939 5.943 1.00 0.00 H new ATOM 0 HE ARG A 27 13.933 1.485 6.615 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.929 2.780 7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.592 2.967 9.569 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.778 1.725 8.707 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.763 2.372 10.000 1.00 0.00 H new ATOM 413 N GLU A 28 10.710 -0.707 3.266 1.00 0.00 N ATOM 414 CA GLU A 28 11.088 -2.080 2.955 1.00 0.00 C ATOM 415 C GLU A 28 11.040 -2.954 4.206 1.00 0.00 C ATOM 416 O GLU A 28 11.847 -2.793 5.120 1.00 0.00 O ATOM 417 CB GLU A 28 12.491 -2.121 2.345 1.00 0.00 C ATOM 418 CG GLU A 28 12.959 -3.521 1.990 1.00 0.00 C ATOM 419 CD GLU A 28 14.471 -3.640 1.958 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.090 -3.079 1.030 1.00 0.00 O ATOM 421 OE2 GLU A 28 15.034 -4.295 2.860 1.00 0.00 O ATOM 0 H GLU A 28 11.396 -0.006 2.985 1.00 0.00 H new ATOM 0 HA GLU A 28 10.373 -2.471 2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.506 -1.503 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.197 -1.678 3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.558 -4.229 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.556 -3.799 1.016 1.00 0.00 H new ATOM 428 N GLY A 29 10.085 -3.879 4.237 1.00 0.00 N ATOM 429 CA GLY A 29 9.948 -4.764 5.379 1.00 0.00 C ATOM 430 C GLY A 29 8.899 -4.283 6.363 1.00 0.00 C ATOM 431 O GLY A 29 9.081 -4.391 7.576 1.00 0.00 O ATOM 0 H GLY A 29 9.405 -4.031 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.685 -5.763 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.908 -4.847 5.888 1.00 0.00 H new ATOM 435 N ASP A 30 7.801 -3.751 5.840 1.00 0.00 N ATOM 436 CA ASP A 30 6.719 -3.251 6.680 1.00 0.00 C ATOM 437 C ASP A 30 5.368 -3.758 6.186 1.00 0.00 C ATOM 438 O ASP A 30 5.190 -4.021 4.996 1.00 0.00 O ATOM 439 CB ASP A 30 6.727 -1.722 6.703 1.00 0.00 C ATOM 440 CG ASP A 30 7.693 -1.163 7.728 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.912 -1.391 7.582 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.231 -0.496 8.678 1.00 0.00 O ATOM 0 H ASP A 30 7.636 -3.655 4.838 1.00 0.00 H new ATOM 0 HA ASP A 30 6.877 -3.622 7.692 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.994 -1.348 5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.722 -1.360 6.920 1.00 0.00 H new ATOM 447 N ARG A 31 4.419 -3.892 7.106 1.00 0.00 N ATOM 448 CA ARG A 31 3.084 -4.370 6.764 1.00 0.00 C ATOM 449 C ARG A 31 2.184 -3.212 6.342 1.00 0.00 C ATOM 450 O ARG A 31 2.304 -2.100 6.855 1.00 0.00 O ATOM 451 CB ARG A 31 2.463 -5.106 7.952 1.00 0.00 C ATOM 452 CG ARG A 31 3.174 -6.402 8.306 1.00 0.00 C ATOM 453 CD ARG A 31 2.849 -7.505 7.311 1.00 0.00 C ATOM 454 NE ARG A 31 3.689 -8.684 7.507 1.00 0.00 N ATOM 455 CZ ARG A 31 4.985 -8.718 7.217 1.00 0.00 C ATOM 456 NH1 ARG A 31 5.586 -7.645 6.723 1.00 0.00 N ATOM 457 NH2 ARG A 31 5.683 -9.828 7.423 1.00 0.00 N ATOM 0 H ARG A 31 4.549 -3.676 8.094 1.00 0.00 H new ATOM 0 HA ARG A 31 3.176 -5.061 5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.472 -4.448 8.821 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.419 -5.324 7.728 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.251 -6.234 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.882 -6.717 9.308 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.801 -7.786 7.411 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.983 -7.129 6.297 1.00 0.00 H new ATOM 0 HE ARG A 31 3.257 -9.526 7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.053 -6.790 6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.581 -7.674 6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.224 -10.656 7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.678 -9.853 7.200 1.00 0.00 H new ATOM 471 N VAL A 32 1.283 -3.482 5.402 1.00 0.00 N ATOM 472 CA VAL A 32 0.363 -2.463 4.911 1.00 0.00 C ATOM 473 C VAL A 32 -1.060 -3.005 4.823 1.00 0.00 C ATOM 474 O VAL A 32 -1.286 -4.105 4.318 1.00 0.00 O ATOM 475 CB VAL A 32 0.789 -1.942 3.526 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.020 -0.712 3.146 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.279 -1.638 3.507 1.00 0.00 C ATOM 0 H VAL A 32 1.171 -4.397 4.966 1.00 0.00 H new ATOM 0 HA VAL A 32 0.392 -1.640 5.625 1.00 0.00 H new ATOM 0 HB VAL A 32 0.591 -2.719 2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.295 -0.358 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.079 -0.968 3.117 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.143 0.073 3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.563 -1.271 2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.505 -0.879 4.256 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.839 -2.546 3.731 1.00 0.00 H new ATOM 487 N ASP A 33 -2.015 -2.226 5.316 1.00 0.00 N ATOM 488 CA ASP A 33 -3.417 -2.626 5.292 1.00 0.00 C ATOM 489 C ASP A 33 -4.124 -2.057 4.065 1.00 0.00 C ATOM 490 O ASP A 33 -4.419 -0.864 4.004 1.00 0.00 O ATOM 491 CB ASP A 33 -4.125 -2.161 6.565 1.00 0.00 C ATOM 492 CG ASP A 33 -3.652 -2.908 7.796 1.00 0.00 C ATOM 493 OD1 ASP A 33 -2.650 -3.647 7.694 1.00 0.00 O ATOM 494 OD2 ASP A 33 -4.282 -2.752 8.863 1.00 0.00 O ATOM 0 H ASP A 33 -1.844 -1.313 5.738 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.457 -3.714 5.241 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.954 -1.093 6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.200 -2.299 6.450 1.00 0.00 H new ATOM 499 N VAL A 34 -4.391 -2.919 3.089 1.00 0.00 N ATOM 500 CA VAL A 34 -5.062 -2.502 1.864 1.00 0.00 C ATOM 501 C VAL A 34 -6.548 -2.843 1.908 1.00 0.00 C ATOM 502 O VAL A 34 -6.925 -3.985 2.167 1.00 0.00 O ATOM 503 CB VAL A 34 -4.431 -3.165 0.625 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.348 -3.025 -0.581 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.064 -2.563 0.337 1.00 0.00 C ATOM 0 H VAL A 34 -4.153 -3.910 3.123 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.942 -1.421 1.789 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.299 -4.227 0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.886 -3.499 -1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.303 -3.507 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.514 -1.968 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.633 -3.043 -0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.169 -1.494 0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.409 -2.720 1.194 1.00 0.00 H new ATOM 515 N MET A 35 -7.386 -1.844 1.652 1.00 0.00 N ATOM 516 CA MET A 35 -8.831 -2.039 1.661 1.00 0.00 C ATOM 517 C MET A 35 -9.389 -2.032 0.241 1.00 0.00 C ATOM 518 O MET A 35 -10.098 -2.955 -0.160 1.00 0.00 O ATOM 519 CB MET A 35 -9.509 -0.949 2.493 1.00 0.00 C ATOM 520 CG MET A 35 -9.198 -1.036 3.978 1.00 0.00 C ATOM 521 SD MET A 35 -9.854 0.362 4.909 1.00 0.00 S ATOM 522 CE MET A 35 -8.375 0.943 5.736 1.00 0.00 C ATOM 0 H MET A 35 -7.090 -0.892 1.436 1.00 0.00 H new ATOM 0 HA MET A 35 -9.039 -3.010 2.110 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.197 0.027 2.121 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.588 -1.014 2.352 1.00 0.00 H new ATOM 0 HG2 MET A 35 -9.613 -1.961 4.378 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.118 -1.085 4.117 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.615 1.819 6.339 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.985 0.155 6.380 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.623 1.209 4.993 1.00 0.00 H new ATOM 532 N GLN A 36 -9.066 -0.986 -0.512 1.00 0.00 N ATOM 533 CA GLN A 36 -9.536 -0.861 -1.886 1.00 0.00 C ATOM 534 C GLN A 36 -8.398 -1.092 -2.875 1.00 0.00 C ATOM 535 O GLN A 36 -7.228 -0.911 -2.541 1.00 0.00 O ATOM 536 CB GLN A 36 -10.151 0.522 -2.113 1.00 0.00 C ATOM 537 CG GLN A 36 -10.709 0.717 -3.513 1.00 0.00 C ATOM 538 CD GLN A 36 -11.065 2.162 -3.803 1.00 0.00 C ATOM 539 OE1 GLN A 36 -10.190 2.988 -4.068 1.00 0.00 O ATOM 540 NE2 GLN A 36 -12.354 2.476 -3.754 1.00 0.00 N ATOM 0 H GLN A 36 -8.481 -0.213 -0.194 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.298 -1.622 -2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.949 0.679 -1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.394 1.283 -1.923 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.976 0.374 -4.243 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.597 0.096 -3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.045 1.760 -3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.653 3.433 -3.940 1.00 0.00 H new ATOM 549 N GLN A 37 -8.751 -1.494 -4.092 1.00 0.00 N ATOM 550 CA GLN A 37 -7.758 -1.751 -5.128 1.00 0.00 C ATOM 551 C GLN A 37 -8.120 -1.027 -6.421 1.00 0.00 C ATOM 552 O GLN A 37 -9.276 -1.033 -6.844 1.00 0.00 O ATOM 553 CB GLN A 37 -7.639 -3.254 -5.388 1.00 0.00 C ATOM 554 CG GLN A 37 -7.662 -4.094 -4.122 1.00 0.00 C ATOM 555 CD GLN A 37 -7.114 -5.491 -4.338 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.813 -5.885 -5.465 1.00 0.00 O ATOM 557 NE2 GLN A 37 -6.981 -6.249 -3.255 1.00 0.00 N ATOM 0 H GLN A 37 -9.716 -1.649 -4.384 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.798 -1.372 -4.777 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.456 -3.568 -6.037 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.712 -3.449 -5.927 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.078 -3.595 -3.349 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.686 -4.162 -3.755 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.243 -5.882 -2.340 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.617 -7.198 -3.338 1.00 0.00 H new ATOM 566 N CYS A 38 -7.125 -0.404 -7.042 1.00 0.00 N ATOM 567 CA CYS A 38 -7.338 0.326 -8.287 1.00 0.00 C ATOM 568 C CYS A 38 -7.154 -0.589 -9.493 1.00 0.00 C ATOM 569 O CYS A 38 -6.513 -1.635 -9.399 1.00 0.00 O ATOM 570 CB CYS A 38 -6.376 1.511 -8.378 1.00 0.00 C ATOM 571 SG CYS A 38 -6.558 2.495 -9.884 1.00 0.00 S ATOM 0 H CYS A 38 -6.163 -0.390 -6.704 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.362 0.698 -8.290 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.530 2.157 -7.514 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.353 1.140 -8.321 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.704 3.475 -9.868 1.00 0.00 H new ATOM 577 N ASP A 39 -7.723 -0.188 -10.625 1.00 0.00 N ATOM 578 CA ASP A 39 -7.622 -0.972 -11.850 1.00 0.00 C ATOM 579 C ASP A 39 -6.265 -0.769 -12.515 1.00 0.00 C ATOM 580 O ASP A 39 -5.694 -1.702 -13.082 1.00 0.00 O ATOM 581 CB ASP A 39 -8.741 -0.589 -12.819 1.00 0.00 C ATOM 582 CG ASP A 39 -8.797 -1.501 -14.030 1.00 0.00 C ATOM 583 OD1 ASP A 39 -7.891 -1.408 -14.885 1.00 0.00 O ATOM 584 OD2 ASP A 39 -9.745 -2.308 -14.121 1.00 0.00 O ATOM 0 H ASP A 39 -8.259 0.675 -10.719 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.724 -2.025 -11.588 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.697 -0.624 -12.297 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.595 0.440 -13.149 1.00 0.00 H new ATOM 589 N ASP A 40 -5.753 0.455 -12.443 1.00 0.00 N ATOM 590 CA ASP A 40 -4.463 0.781 -13.038 1.00 0.00 C ATOM 591 C ASP A 40 -3.358 -0.092 -12.451 1.00 0.00 C ATOM 592 O ASP A 40 -2.400 -0.444 -13.138 1.00 0.00 O ATOM 593 CB ASP A 40 -4.134 2.258 -12.818 1.00 0.00 C ATOM 594 CG ASP A 40 -3.277 2.832 -13.929 1.00 0.00 C ATOM 595 OD1 ASP A 40 -2.040 2.670 -13.868 1.00 0.00 O ATOM 596 OD2 ASP A 40 -3.843 3.443 -14.859 1.00 0.00 O ATOM 0 H ASP A 40 -6.212 1.238 -11.978 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.525 0.587 -14.109 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.061 2.827 -12.747 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.615 2.374 -11.866 1.00 0.00 H new ATOM 601 N GLY A 41 -3.498 -0.437 -11.175 1.00 0.00 N ATOM 602 CA GLY A 41 -2.504 -1.264 -10.516 1.00 0.00 C ATOM 603 C GLY A 41 -2.035 -0.671 -9.202 1.00 0.00 C ATOM 604 O GLY A 41 -0.926 -0.953 -8.748 1.00 0.00 O ATOM 0 H GLY A 41 -4.282 -0.158 -10.585 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.922 -2.254 -10.335 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.648 -1.395 -11.178 1.00 0.00 H new ATOM 608 N TRP A 42 -2.879 0.152 -8.592 1.00 0.00 N ATOM 609 CA TRP A 42 -2.544 0.787 -7.322 1.00 0.00 C ATOM 610 C TRP A 42 -3.393 0.222 -6.189 1.00 0.00 C ATOM 611 O TRP A 42 -4.401 -0.444 -6.428 1.00 0.00 O ATOM 612 CB TRP A 42 -2.741 2.301 -7.418 1.00 0.00 C ATOM 613 CG TRP A 42 -1.554 3.020 -7.985 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.982 2.819 -9.208 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.793 4.052 -7.348 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.089 3.665 -9.371 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.225 4.433 -8.244 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.874 4.694 -6.110 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.153 5.424 -7.939 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.048 5.678 -5.808 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.050 6.036 -6.719 1.00 0.00 C ATOM 0 H TRP A 42 -3.800 0.396 -8.955 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.497 0.577 -7.105 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.613 2.508 -8.039 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.956 2.696 -6.425 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.321 2.101 -9.940 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.686 3.713 -10.197 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.644 4.426 -5.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.927 5.700 -8.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.005 6.180 -4.853 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.755 6.810 -6.454 1.00 0.00 H new ATOM 632 N PHE A 43 -2.981 0.492 -4.955 1.00 0.00 N ATOM 633 CA PHE A 43 -3.705 0.010 -3.785 1.00 0.00 C ATOM 634 C PHE A 43 -3.966 1.146 -2.800 1.00 0.00 C ATOM 635 O PHE A 43 -3.063 1.913 -2.466 1.00 0.00 O ATOM 636 CB PHE A 43 -2.917 -1.106 -3.096 1.00 0.00 C ATOM 637 CG PHE A 43 -2.934 -2.405 -3.849 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.121 -2.914 -4.352 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.764 -3.118 -4.054 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.140 -4.110 -5.046 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.777 -4.313 -4.748 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.966 -4.810 -5.243 1.00 0.00 C ATOM 0 H PHE A 43 -2.150 1.042 -4.739 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.664 -0.385 -4.120 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.884 -0.784 -2.967 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.328 -1.268 -2.099 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.042 -2.370 -4.200 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.831 -2.736 -3.667 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.071 -4.496 -5.433 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.857 -4.858 -4.903 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.978 -5.745 -5.784 1.00 0.00 H new ATOM 652 N VAL A 44 -5.209 1.248 -2.339 1.00 0.00 N ATOM 653 CA VAL A 44 -5.591 2.289 -1.393 1.00 0.00 C ATOM 654 C VAL A 44 -5.933 1.695 -0.031 1.00 0.00 C ATOM 655 O VAL A 44 -6.848 0.883 0.092 1.00 0.00 O ATOM 656 CB VAL A 44 -6.797 3.099 -1.905 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.176 4.182 -0.906 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.492 3.702 -3.268 1.00 0.00 C ATOM 0 H VAL A 44 -5.969 0.622 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.733 2.954 -1.292 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.647 2.425 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -8.030 4.744 -1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.438 3.722 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.332 4.857 -0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.354 4.271 -3.615 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.629 4.363 -3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.274 2.904 -3.978 1.00 0.00 H new ATOM 668 N GLY A 45 -5.190 2.108 0.992 1.00 0.00 N ATOM 669 CA GLY A 45 -5.430 1.607 2.333 1.00 0.00 C ATOM 670 C GLY A 45 -4.800 2.480 3.400 1.00 0.00 C ATOM 671 O GLY A 45 -4.785 3.705 3.280 1.00 0.00 O ATOM 0 H GLY A 45 -4.427 2.780 0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.504 1.544 2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.034 0.595 2.416 1.00 0.00 H new ATOM 675 N VAL A 46 -4.280 1.849 4.447 1.00 0.00 N ATOM 676 CA VAL A 46 -3.646 2.576 5.541 1.00 0.00 C ATOM 677 C VAL A 46 -2.278 1.990 5.870 1.00 0.00 C ATOM 678 O VAL A 46 -2.013 0.818 5.604 1.00 0.00 O ATOM 679 CB VAL A 46 -4.520 2.557 6.809 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.725 3.041 8.012 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.768 3.402 6.608 1.00 0.00 C ATOM 0 H VAL A 46 -4.285 0.835 4.561 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.526 3.607 5.208 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.832 1.530 7.000 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.358 3.021 8.899 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.865 2.389 8.166 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.381 4.060 7.835 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.374 3.377 7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.480 4.431 6.392 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.346 3.004 5.774 1.00 0.00 H new ATOM 691 N SER A 47 -1.412 2.814 6.451 1.00 0.00 N ATOM 692 CA SER A 47 -0.068 2.379 6.815 1.00 0.00 C ATOM 693 C SER A 47 -0.045 1.816 8.233 1.00 0.00 C ATOM 694 O SER A 47 -0.807 2.250 9.097 1.00 0.00 O ATOM 695 CB SER A 47 0.917 3.544 6.700 1.00 0.00 C ATOM 696 OG SER A 47 2.241 3.075 6.512 1.00 0.00 O ATOM 0 H SER A 47 -1.617 3.787 6.680 1.00 0.00 H new ATOM 0 HA SER A 47 0.232 1.590 6.125 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.632 4.184 5.865 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.869 4.156 7.601 1.00 0.00 H new ATOM 0 HG SER A 47 2.851 3.838 6.440 1.00 0.00 H new ATOM 702 N ARG A 48 0.835 0.847 8.464 1.00 0.00 N ATOM 703 CA ARG A 48 0.958 0.223 9.775 1.00 0.00 C ATOM 704 C ARG A 48 2.082 0.869 10.581 1.00 0.00 C ATOM 705 O ARG A 48 2.517 0.331 11.600 1.00 0.00 O ATOM 706 CB ARG A 48 1.219 -1.277 9.628 1.00 0.00 C ATOM 707 CG ARG A 48 0.019 -2.055 9.112 1.00 0.00 C ATOM 708 CD ARG A 48 -0.987 -2.325 10.220 1.00 0.00 C ATOM 709 NE ARG A 48 -0.365 -2.946 11.386 1.00 0.00 N ATOM 710 CZ ARG A 48 -0.870 -2.875 12.613 1.00 0.00 C ATOM 711 NH1 ARG A 48 -1.998 -2.215 12.832 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.245 -3.467 13.623 1.00 0.00 N ATOM 0 H ARG A 48 1.473 0.477 7.760 1.00 0.00 H new ATOM 0 HA ARG A 48 0.019 0.370 10.309 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.058 -1.427 8.949 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.516 -1.682 10.595 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.462 -1.495 8.311 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.353 -3.000 8.684 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.459 -1.388 10.517 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.777 -2.974 9.842 1.00 0.00 H new ATOM 0 HE ARG A 48 0.504 -3.462 11.251 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.481 -1.760 12.058 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.383 -2.162 13.775 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.623 -3.976 13.457 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.633 -3.413 14.565 1.00 0.00 H new ATOM 726 N ARG A 49 2.548 2.024 10.118 1.00 0.00 N ATOM 727 CA ARG A 49 3.622 2.741 10.794 1.00 0.00 C ATOM 728 C ARG A 49 3.199 4.171 11.121 1.00 0.00 C ATOM 729 O ARG A 49 3.499 4.688 12.198 1.00 0.00 O ATOM 730 CB ARG A 49 4.880 2.757 9.924 1.00 0.00 C ATOM 731 CG ARG A 49 6.029 3.547 10.529 1.00 0.00 C ATOM 732 CD ARG A 49 6.896 2.674 11.422 1.00 0.00 C ATOM 733 NE ARG A 49 7.912 1.951 10.661 1.00 0.00 N ATOM 734 CZ ARG A 49 8.678 0.998 11.178 1.00 0.00 C ATOM 735 NH1 ARG A 49 8.545 0.653 12.451 1.00 0.00 N ATOM 736 NH2 ARG A 49 9.580 0.386 10.421 1.00 0.00 N ATOM 0 H ARG A 49 2.198 2.483 9.277 1.00 0.00 H new ATOM 0 HA ARG A 49 3.840 2.222 11.727 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.206 1.731 9.753 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.633 3.180 8.950 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.639 3.973 9.732 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.633 4.381 11.108 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.381 3.295 12.175 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.266 1.961 11.954 1.00 0.00 H new ATOM 0 HE ARG A 49 8.040 2.192 9.678 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.853 1.120 13.036 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.135 -0.080 12.845 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.685 0.648 9.441 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.168 -0.346 10.819 1.00 0.00 H new ATOM 750 N THR A 50 2.500 4.805 10.184 1.00 0.00 N ATOM 751 CA THR A 50 2.037 6.174 10.372 1.00 0.00 C ATOM 752 C THR A 50 0.547 6.212 10.691 1.00 0.00 C ATOM 753 O THR A 50 0.021 7.241 11.114 1.00 0.00 O ATOM 754 CB THR A 50 2.305 7.034 9.122 1.00 0.00 C ATOM 755 OG1 THR A 50 1.803 6.372 7.955 1.00 0.00 O ATOM 756 CG2 THR A 50 3.794 7.301 8.958 1.00 0.00 C ATOM 0 H THR A 50 2.242 4.392 9.288 1.00 0.00 H new ATOM 0 HA THR A 50 2.596 6.584 11.213 1.00 0.00 H new ATOM 0 HB THR A 50 1.792 7.988 9.247 1.00 0.00 H new ATOM 0 HG1 THR A 50 1.976 6.926 7.165 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.959 7.910 8.069 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.167 7.830 9.835 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.324 6.354 8.853 1.00 0.00 H new ATOM 764 N GLN A 51 -0.126 5.085 10.487 1.00 0.00 N ATOM 765 CA GLN A 51 -1.556 4.990 10.754 1.00 0.00 C ATOM 766 C GLN A 51 -2.326 6.052 9.976 1.00 0.00 C ATOM 767 O GLN A 51 -3.317 6.598 10.462 1.00 0.00 O ATOM 768 CB GLN A 51 -1.828 5.141 12.251 1.00 0.00 C ATOM 769 CG GLN A 51 -1.039 4.170 13.114 1.00 0.00 C ATOM 770 CD GLN A 51 -1.585 4.064 14.524 1.00 0.00 C ATOM 771 OE1 GLN A 51 -2.799 4.034 14.731 1.00 0.00 O ATOM 772 NE2 GLN A 51 -0.690 4.008 15.503 1.00 0.00 N ATOM 0 H GLN A 51 0.296 4.225 10.138 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.897 4.007 10.428 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.589 6.160 12.554 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.892 4.995 12.435 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.051 3.184 12.649 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.002 4.490 13.155 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.306 4.036 15.286 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.999 3.937 16.473 1.00 0.00 H new ATOM 781 N LYS A 52 -1.864 6.342 8.764 1.00 0.00 N ATOM 782 CA LYS A 52 -2.509 7.338 7.917 1.00 0.00 C ATOM 783 C LYS A 52 -3.126 6.686 6.683 1.00 0.00 C ATOM 784 O LYS A 52 -2.761 5.571 6.310 1.00 0.00 O ATOM 785 CB LYS A 52 -1.499 8.406 7.491 1.00 0.00 C ATOM 786 CG LYS A 52 -1.076 9.328 8.621 1.00 0.00 C ATOM 787 CD LYS A 52 -0.513 10.636 8.093 1.00 0.00 C ATOM 788 CE LYS A 52 0.426 11.286 9.098 1.00 0.00 C ATOM 789 NZ LYS A 52 -0.301 11.765 10.306 1.00 0.00 N ATOM 0 H LYS A 52 -1.045 5.901 8.346 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.305 7.809 8.494 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.615 7.916 7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.931 9.003 6.688 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.932 9.533 9.264 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.326 8.830 9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.021 10.453 7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.331 11.319 7.863 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.192 10.570 9.395 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.939 12.124 8.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.373 12.202 10.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.015 12.467 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.770 10.961 10.771 1.00 0.00 H new ATOM 803 N PHE A 53 -4.061 7.389 6.053 1.00 0.00 N ATOM 804 CA PHE A 53 -4.728 6.878 4.861 1.00 0.00 C ATOM 805 C PHE A 53 -4.208 7.574 3.607 1.00 0.00 C ATOM 806 O PHE A 53 -3.745 8.712 3.662 1.00 0.00 O ATOM 807 CB PHE A 53 -6.242 7.072 4.975 1.00 0.00 C ATOM 808 CG PHE A 53 -7.004 6.551 3.790 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.259 5.196 3.654 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.464 7.417 2.811 1.00 0.00 C ATOM 811 CE1 PHE A 53 -7.960 4.714 2.565 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.166 6.941 1.720 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.414 5.587 1.596 1.00 0.00 C ATOM 0 H PHE A 53 -4.374 8.314 6.348 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.510 5.813 4.781 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.598 6.570 5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.456 8.134 5.096 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.906 4.508 4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.272 8.476 2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.153 3.655 2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.521 7.627 0.965 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.961 5.213 0.744 1.00 0.00 H new ATOM 823 N GLY A 54 -4.288 6.879 2.476 1.00 0.00 N ATOM 824 CA GLY A 54 -3.821 7.445 1.223 1.00 0.00 C ATOM 825 C GLY A 54 -3.719 6.409 0.121 1.00 0.00 C ATOM 826 O GLY A 54 -4.224 5.294 0.257 1.00 0.00 O ATOM 0 H GLY A 54 -4.668 5.935 2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.501 8.238 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.845 7.904 1.377 1.00 0.00 H new ATOM 830 N THR A 55 -3.065 6.777 -0.976 1.00 0.00 N ATOM 831 CA THR A 55 -2.901 5.872 -2.107 1.00 0.00 C ATOM 832 C THR A 55 -1.427 5.672 -2.442 1.00 0.00 C ATOM 833 O THR A 55 -0.646 6.624 -2.442 1.00 0.00 O ATOM 834 CB THR A 55 -3.633 6.397 -3.357 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.406 5.517 -4.463 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.161 7.799 -3.712 1.00 0.00 C ATOM 0 H THR A 55 -2.640 7.695 -1.105 1.00 0.00 H new ATOM 0 HA THR A 55 -3.337 4.917 -1.814 1.00 0.00 H new ATOM 0 HB THR A 55 -4.700 6.435 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.876 5.857 -5.253 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.692 8.148 -4.598 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.362 8.473 -2.879 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.090 7.782 -3.914 1.00 0.00 H new ATOM 844 N PHE A 56 -1.054 4.430 -2.728 1.00 0.00 N ATOM 845 CA PHE A 56 0.327 4.105 -3.065 1.00 0.00 C ATOM 846 C PHE A 56 0.385 3.043 -4.159 1.00 0.00 C ATOM 847 O PHE A 56 -0.556 2.275 -4.364 1.00 0.00 O ATOM 848 CB PHE A 56 1.076 3.616 -1.823 1.00 0.00 C ATOM 849 CG PHE A 56 0.265 2.693 -0.959 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.736 3.190 -0.140 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.504 1.328 -0.966 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.484 2.343 0.656 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.241 0.476 -0.172 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.236 0.985 0.640 1.00 0.00 C ATOM 0 H PHE A 56 -1.689 3.631 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 56 0.806 5.010 -3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.985 3.103 -2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.384 4.478 -1.231 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.934 4.252 -0.123 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.281 0.925 -1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.262 2.743 1.290 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.045 -0.586 -0.187 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.819 0.321 1.261 1.00 0.00 H new ATOM 864 N PRO A 57 1.516 2.996 -4.879 1.00 0.00 N ATOM 865 CA PRO A 57 1.724 2.033 -5.964 1.00 0.00 C ATOM 866 C PRO A 57 1.877 0.605 -5.450 1.00 0.00 C ATOM 867 O PRO A 57 2.927 0.232 -4.929 1.00 0.00 O ATOM 868 CB PRO A 57 3.025 2.509 -6.615 1.00 0.00 C ATOM 869 CG PRO A 57 3.744 3.242 -5.535 1.00 0.00 C ATOM 870 CD PRO A 57 2.678 3.880 -4.688 1.00 0.00 C ATOM 0 HA PRO A 57 0.876 2.000 -6.648 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.614 1.669 -6.983 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.826 3.157 -7.469 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.358 2.562 -4.944 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.413 3.994 -5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.975 3.933 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.465 4.899 -5.011 1.00 0.00 H new ATOM 878 N GLY A 58 0.822 -0.189 -5.602 1.00 0.00 N ATOM 879 CA GLY A 58 0.860 -1.568 -5.149 1.00 0.00 C ATOM 880 C GLY A 58 2.112 -2.292 -5.601 1.00 0.00 C ATOM 881 O GLY A 58 2.657 -3.119 -4.871 1.00 0.00 O ATOM 0 H GLY A 58 -0.058 0.097 -6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.803 -1.591 -4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -0.017 -2.095 -5.525 1.00 0.00 H new ATOM 885 N ASN A 59 2.569 -1.983 -6.810 1.00 0.00 N ATOM 886 CA ASN A 59 3.764 -2.613 -7.360 1.00 0.00 C ATOM 887 C ASN A 59 4.884 -2.651 -6.325 1.00 0.00 C ATOM 888 O ASN A 59 5.785 -3.487 -6.400 1.00 0.00 O ATOM 889 CB ASN A 59 4.233 -1.862 -8.608 1.00 0.00 C ATOM 890 CG ASN A 59 3.085 -1.221 -9.363 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.133 -0.038 -9.700 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.044 -2.001 -9.631 1.00 0.00 N ATOM 0 H ASN A 59 2.130 -1.300 -7.428 1.00 0.00 H new ATOM 0 HA ASN A 59 3.511 -3.637 -7.634 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.948 -1.092 -8.318 1.00 0.00 H new ATOM 0 HB3 ASN A 59 4.758 -2.552 -9.268 1.00 0.00 H new ATOM 0 HD21 ASN A 59 1.241 -1.625 -10.135 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.047 -2.976 -9.332 1.00 0.00 H new ATOM 899 N TYR A 60 4.820 -1.741 -5.359 1.00 0.00 N ATOM 900 CA TYR A 60 5.830 -1.670 -4.309 1.00 0.00 C ATOM 901 C TYR A 60 5.527 -2.665 -3.193 1.00 0.00 C ATOM 902 O TYR A 60 6.437 -3.236 -2.592 1.00 0.00 O ATOM 903 CB TYR A 60 5.901 -0.252 -3.738 1.00 0.00 C ATOM 904 CG TYR A 60 6.887 0.641 -4.457 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.606 1.140 -5.723 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.098 0.986 -3.871 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.504 1.957 -6.384 1.00 0.00 C ATOM 908 CE2 TYR A 60 9.001 1.802 -4.524 1.00 0.00 C ATOM 909 CZ TYR A 60 8.699 2.285 -5.780 1.00 0.00 C ATOM 910 OH TYR A 60 9.597 3.098 -6.434 1.00 0.00 O ATOM 0 H TYR A 60 4.080 -1.043 -5.281 1.00 0.00 H new ATOM 0 HA TYR A 60 6.794 -1.928 -4.748 1.00 0.00 H new ATOM 0 HB2 TYR A 60 4.911 0.201 -3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.174 -0.307 -2.684 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.670 0.885 -6.199 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.338 0.610 -2.888 1.00 0.00 H new ATOM 0 HE1 TYR A 60 7.271 2.336 -7.368 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.938 2.060 -4.054 1.00 0.00 H new ATOM 0 HH TYR A 60 10.387 3.232 -5.870 1.00 0.00 H new ATOM 920 N VAL A 61 4.242 -2.868 -2.923 1.00 0.00 N ATOM 921 CA VAL A 61 3.817 -3.796 -1.881 1.00 0.00 C ATOM 922 C VAL A 61 3.247 -5.075 -2.484 1.00 0.00 C ATOM 923 O VAL A 61 3.087 -5.183 -3.699 1.00 0.00 O ATOM 924 CB VAL A 61 2.759 -3.159 -0.960 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.290 -1.872 -0.348 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.470 -2.903 -1.727 1.00 0.00 C ATOM 0 H VAL A 61 3.477 -2.403 -3.411 1.00 0.00 H new ATOM 0 HA VAL A 61 4.702 -4.038 -1.292 1.00 0.00 H new ATOM 0 HB VAL A 61 2.540 -3.855 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.529 -1.436 0.299 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.184 -2.089 0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.538 -1.167 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.734 -2.453 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.669 -2.226 -2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.082 -3.846 -2.112 1.00 0.00 H new ATOM 936 N ALA A 62 2.941 -6.042 -1.625 1.00 0.00 N ATOM 937 CA ALA A 62 2.385 -7.313 -2.072 1.00 0.00 C ATOM 938 C ALA A 62 1.471 -7.916 -1.011 1.00 0.00 C ATOM 939 O ALA A 62 1.618 -7.666 0.186 1.00 0.00 O ATOM 940 CB ALA A 62 3.504 -8.284 -2.420 1.00 0.00 C ATOM 0 H ALA A 62 3.069 -5.969 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 62 1.788 -7.127 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.075 -9.229 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.116 -7.863 -3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.123 -8.456 -1.540 1.00 0.00 H new ATOM 946 N PRO A 63 0.501 -8.729 -1.457 1.00 0.00 N ATOM 947 CA PRO A 63 -0.457 -9.383 -0.561 1.00 0.00 C ATOM 948 C PRO A 63 0.194 -10.467 0.292 1.00 0.00 C ATOM 949 O PRO A 63 0.557 -11.531 -0.209 1.00 0.00 O ATOM 950 CB PRO A 63 -1.476 -10.000 -1.523 1.00 0.00 C ATOM 951 CG PRO A 63 -0.726 -10.198 -2.794 1.00 0.00 C ATOM 952 CD PRO A 63 0.266 -9.071 -2.870 1.00 0.00 C ATOM 0 HA PRO A 63 -0.892 -8.683 0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.861 -10.945 -1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.333 -9.342 -1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.221 -11.164 -2.802 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.400 -10.183 -3.651 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.186 -9.378 -3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.131 -8.223 -3.428 1.00 0.00 H new ATOM 960 N VAL A 64 0.337 -10.189 1.584 1.00 0.00 N ATOM 961 CA VAL A 64 0.943 -11.141 2.507 1.00 0.00 C ATOM 962 C VAL A 64 -0.087 -12.143 3.019 1.00 0.00 C ATOM 963 O VAL A 64 0.258 -13.257 3.411 1.00 0.00 O ATOM 964 CB VAL A 64 1.587 -10.425 3.709 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.641 -9.379 4.278 1.00 0.00 C ATOM 966 CG2 VAL A 64 1.986 -11.432 4.778 1.00 0.00 C ATOM 0 H VAL A 64 0.042 -9.313 2.015 1.00 0.00 H new ATOM 0 HA VAL A 64 1.717 -11.671 1.952 1.00 0.00 H new ATOM 0 HB VAL A 64 2.488 -9.917 3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.114 -8.884 5.126 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.410 -8.641 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.280 -9.861 4.606 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.439 -10.909 5.620 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.102 -11.970 5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.703 -12.139 4.362 1.00 0.00 H new ATOM 976 N SER A 65 -1.353 -11.737 3.011 1.00 0.00 N ATOM 977 CA SER A 65 -2.434 -12.598 3.477 1.00 0.00 C ATOM 978 C SER A 65 -2.250 -14.024 2.968 1.00 0.00 C ATOM 979 O SER A 65 -2.745 -14.978 3.568 1.00 0.00 O ATOM 980 CB SER A 65 -3.785 -12.049 3.016 1.00 0.00 C ATOM 981 OG SER A 65 -4.114 -12.524 1.721 1.00 0.00 O ATOM 0 H SER A 65 -1.655 -10.818 2.687 1.00 0.00 H new ATOM 0 HA SER A 65 -2.409 -12.614 4.567 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.561 -12.343 3.723 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.756 -10.959 3.010 1.00 0.00 H new ATOM 0 HG SER A 65 -4.983 -12.160 1.450 1.00 0.00 H new