USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 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 63 GLN : amide:sc= -0.126 K(o=-2,f=-0.88) USER MOD Set 1.2: A 66 GLN : amide:sc= -1.87! K(o=-2!,f=-0.69) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0288 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= -0.0157 (180deg=-0.131) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.196 K(o=-0.2,f=-9.8!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -64:sc= -0.222 USER MOD Single : A 48 GLN : amide:sc= -0.368 K(o=-0.37,f=-5.4!) USER MOD Single : A 55 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.450 9.311 4.415 1.00 22.53 N ATOM 88 CA CYS A 8 3.125 9.347 4.998 1.00 61.30 C ATOM 89 C CYS A 8 2.204 9.627 3.829 1.00 64.14 C ATOM 90 O CYS A 8 2.689 9.705 2.692 1.00 62.15 O ATOM 91 CB CYS A 8 2.971 10.426 6.109 1.00 34.32 C ATOM 92 SG CYS A 8 1.317 10.414 6.908 1.00 34.31 S ATOM 0 HA CYS A 8 2.897 8.409 5.504 1.00 61.30 H new ATOM 0 HB2 CYS A 8 3.735 10.266 6.869 1.00 34.32 H new ATOM 0 HB3 CYS A 8 3.151 11.411 5.677 1.00 34.32 H new ATOM 97 N CYS A 9 0.934 9.785 4.043 1.00 71.44 N ATOM 98 CA CYS A 9 0.062 10.038 2.937 1.00 24.22 C ATOM 99 C CYS A 9 -0.718 11.324 3.139 1.00 43.34 C ATOM 100 O CYS A 9 -0.635 11.965 4.191 1.00 2.03 O ATOM 101 CB CYS A 9 -0.896 8.869 2.701 1.00 61.30 C ATOM 102 SG CYS A 9 -1.857 9.051 1.195 1.00 53.42 S ATOM 0 H CYS A 9 0.483 9.744 4.957 1.00 71.44 H new ATOM 0 HA CYS A 9 0.688 10.148 2.051 1.00 24.22 H new ATOM 0 HB2 CYS A 9 -0.325 7.942 2.653 1.00 61.30 H new ATOM 0 HB3 CYS A 9 -1.573 8.783 3.551 1.00 61.30 H new ATOM 107 N LEU A 10 -1.441 11.707 2.122 1.00 73.42 N ATOM 108 CA LEU A 10 -2.304 12.833 2.167 1.00 55.34 C ATOM 109 C LEU A 10 -3.669 12.376 2.649 1.00 3.14 C ATOM 110 O LEU A 10 -4.172 12.882 3.653 1.00 62.15 O ATOM 111 CB LEU A 10 -2.432 13.467 0.779 1.00 45.25 C ATOM 112 CG LEU A 10 -1.129 13.927 0.121 1.00 23.33 C ATOM 113 CD1 LEU A 10 -1.410 14.546 -1.241 1.00 71.23 C ATOM 114 CD2 LEU A 10 -0.382 14.905 1.014 1.00 72.33 C ATOM 0 H LEU A 10 -1.439 11.227 1.222 1.00 73.42 H new ATOM 0 HA LEU A 10 -1.893 13.579 2.847 1.00 55.34 H new ATOM 0 HB2 LEU A 10 -2.914 12.747 0.117 1.00 45.25 H new ATOM 0 HB3 LEU A 10 -3.099 14.326 0.855 1.00 45.25 H new ATOM 0 HG LEU A 10 -0.494 13.053 -0.022 1.00 23.33 H new ATOM 0 HD11 LEU A 10 -0.473 14.868 -1.695 1.00 71.23 H new ATOM 0 HD12 LEU A 10 -1.890 13.808 -1.884 1.00 71.23 H new ATOM 0 HD13 LEU A 10 -2.069 15.406 -1.121 1.00 71.23 H new ATOM 0 HD21 LEU A 10 0.540 15.216 0.522 1.00 72.33 H new ATOM 0 HD22 LEU A 10 -1.007 15.779 1.199 1.00 72.33 H new ATOM 0 HD23 LEU A 10 -0.143 14.423 1.962 1.00 72.33 H new ATOM 126 N SER A 11 -4.252 11.374 1.954 1.00 34.22 N ATOM 127 CA SER A 11 -5.585 10.907 2.278 1.00 11.22 C ATOM 128 C SER A 11 -5.917 9.738 1.375 1.00 63.31 C ATOM 129 O SER A 11 -5.216 9.506 0.386 1.00 5.54 O ATOM 130 CB SER A 11 -6.609 12.056 2.052 1.00 32.14 C ATOM 131 OG SER A 11 -7.938 11.681 2.408 1.00 3.31 O ATOM 0 H SER A 11 -3.811 10.887 1.174 1.00 34.22 H new ATOM 0 HA SER A 11 -5.631 10.595 3.321 1.00 11.22 H new ATOM 0 HB2 SER A 11 -6.311 12.925 2.639 1.00 32.14 H new ATOM 0 HB3 SER A 11 -6.588 12.356 1.004 1.00 32.14 H new ATOM 0 HG SER A 11 -8.544 12.435 2.250 1.00 3.31 H new ATOM 137 N VAL A 12 -6.946 8.999 1.717 1.00 33.14 N ATOM 138 CA VAL A 12 -7.427 7.940 0.877 1.00 51.34 C ATOM 139 C VAL A 12 -8.911 8.217 0.665 1.00 53.23 C ATOM 140 O VAL A 12 -9.546 8.884 1.511 1.00 1.12 O ATOM 141 CB VAL A 12 -7.263 6.503 1.528 1.00 21.44 C ATOM 142 CG1 VAL A 12 -5.976 6.372 2.297 1.00 5.23 C ATOM 143 CG2 VAL A 12 -8.448 6.051 2.364 1.00 2.13 C ATOM 0 H VAL A 12 -7.469 9.119 2.585 1.00 33.14 H new ATOM 0 HA VAL A 12 -6.850 7.925 -0.048 1.00 51.34 H new ATOM 0 HB VAL A 12 -7.226 5.822 0.678 1.00 21.44 H new ATOM 0 HG11 VAL A 12 -5.908 5.372 2.725 1.00 5.23 H new ATOM 0 HG12 VAL A 12 -5.133 6.538 1.626 1.00 5.23 H new ATOM 0 HG13 VAL A 12 -5.954 7.111 3.098 1.00 5.23 H new ATOM 0 HG21 VAL A 12 -8.250 5.059 2.770 1.00 2.13 H new ATOM 0 HG22 VAL A 12 -8.605 6.753 3.183 1.00 2.13 H new ATOM 0 HG23 VAL A 12 -9.341 6.016 1.740 1.00 2.13 H new ATOM 153 N THR A 13 -9.465 7.784 -0.415 1.00 42.40 N ATOM 154 CA THR A 13 -10.885 7.925 -0.574 1.00 31.34 C ATOM 155 C THR A 13 -11.529 6.621 -0.076 1.00 24.33 C ATOM 156 O THR A 13 -10.800 5.699 0.295 1.00 13.33 O ATOM 157 CB THR A 13 -11.299 8.307 -2.041 1.00 51.20 C ATOM 158 OG1 THR A 13 -12.706 8.582 -2.124 1.00 20.34 O ATOM 159 CG2 THR A 13 -10.951 7.220 -3.022 1.00 54.11 C ATOM 0 H THR A 13 -8.976 7.337 -1.191 1.00 42.40 H new ATOM 0 HA THR A 13 -11.250 8.763 0.020 1.00 31.34 H new ATOM 0 HB THR A 13 -10.737 9.204 -2.301 1.00 51.20 H new ATOM 0 HG1 THR A 13 -12.939 8.819 -3.046 1.00 20.34 H new ATOM 0 HG21 THR A 13 -11.254 7.524 -4.024 1.00 54.11 H new ATOM 0 HG22 THR A 13 -9.875 7.045 -3.005 1.00 54.11 H new ATOM 0 HG23 THR A 13 -11.472 6.302 -2.748 1.00 54.11 H new ATOM 167 N GLN A 14 -12.845 6.535 -0.058 1.00 54.13 N ATOM 168 CA GLN A 14 -13.524 5.365 0.517 1.00 73.41 C ATOM 169 C GLN A 14 -13.107 4.059 -0.170 1.00 71.41 C ATOM 170 O GLN A 14 -12.846 3.043 0.501 1.00 60.43 O ATOM 171 CB GLN A 14 -15.027 5.563 0.528 1.00 4.55 C ATOM 172 CG GLN A 14 -15.449 6.771 1.342 1.00 31.31 C ATOM 173 CD GLN A 14 -16.937 7.007 1.340 1.00 75.42 C ATOM 174 OE1 GLN A 14 -17.735 6.071 1.234 1.00 42.25 O ATOM 175 NE2 GLN A 14 -17.327 8.247 1.453 1.00 75.42 N ATOM 0 H GLN A 14 -13.471 7.250 -0.429 1.00 54.13 H new ATOM 0 HA GLN A 14 -13.203 5.272 1.554 1.00 73.41 H new ATOM 0 HB2 GLN A 14 -15.382 5.677 -0.496 1.00 4.55 H new ATOM 0 HB3 GLN A 14 -15.505 4.671 0.934 1.00 4.55 H new ATOM 0 HG2 GLN A 14 -15.111 6.642 2.370 1.00 31.31 H new ATOM 0 HG3 GLN A 14 -14.948 7.656 0.950 1.00 31.31 H new ATOM 0 HE21 GLN A 14 -16.637 8.993 1.539 1.00 75.42 H new ATOM 0 HE22 GLN A 14 -18.322 8.470 1.456 1.00 75.42 H new ATOM 184 N LYS A 15 -13.038 4.076 -1.482 1.00 20.42 N ATOM 185 CA LYS A 15 -12.498 2.984 -2.199 1.00 65.23 C ATOM 186 C LYS A 15 -11.735 3.542 -3.415 1.00 50.52 C ATOM 187 O LYS A 15 -12.321 3.760 -4.477 1.00 55.03 O ATOM 188 CB LYS A 15 -13.595 1.995 -2.601 1.00 4.23 C ATOM 189 CG LYS A 15 -13.085 0.586 -2.860 1.00 71.22 C ATOM 190 CD LYS A 15 -12.200 0.440 -4.101 1.00 34.41 C ATOM 191 CE LYS A 15 -12.954 0.728 -5.388 1.00 44.50 C ATOM 192 NZ LYS A 15 -14.060 -0.224 -5.622 1.00 4.03 N ATOM 0 H LYS A 15 -13.357 4.851 -2.063 1.00 20.42 H new ATOM 0 HA LYS A 15 -11.805 2.422 -1.573 1.00 65.23 H new ATOM 0 HB2 LYS A 15 -14.347 1.960 -1.813 1.00 4.23 H new ATOM 0 HB3 LYS A 15 -14.092 2.363 -3.499 1.00 4.23 H new ATOM 0 HG2 LYS A 15 -12.522 0.253 -1.988 1.00 71.22 H new ATOM 0 HG3 LYS A 15 -13.941 -0.082 -2.961 1.00 71.22 H new ATOM 0 HD2 LYS A 15 -11.351 1.119 -4.021 1.00 34.41 H new ATOM 0 HD3 LYS A 15 -11.796 -0.572 -4.139 1.00 34.41 H new ATOM 0 HE2 LYS A 15 -13.353 1.742 -5.352 1.00 44.50 H new ATOM 0 HE3 LYS A 15 -12.261 0.688 -6.228 1.00 44.50 H new ATOM 0 HZ1 LYS A 15 -14.421 -0.105 -6.590 1.00 4.03 H new ATOM 0 HZ2 LYS A 15 -13.713 -1.197 -5.499 1.00 4.03 H new ATOM 0 HZ3 LYS A 15 -14.825 -0.041 -4.942 1.00 4.03 H new ATOM 206 N PRO A 16 -10.443 3.879 -3.218 1.00 12.51 N ATOM 207 CA PRO A 16 -9.573 4.466 -4.252 1.00 70.33 C ATOM 208 C PRO A 16 -9.495 3.741 -5.619 1.00 35.00 C ATOM 209 O PRO A 16 -10.166 4.149 -6.578 1.00 30.32 O ATOM 210 CB PRO A 16 -8.191 4.553 -3.575 1.00 50.44 C ATOM 211 CG PRO A 16 -8.320 3.746 -2.326 1.00 72.44 C ATOM 212 CD PRO A 16 -9.732 3.801 -1.930 1.00 25.22 C ATOM 0 HA PRO A 16 -9.994 5.424 -4.558 1.00 70.33 H new ATOM 0 HB2 PRO A 16 -7.409 4.156 -4.222 1.00 50.44 H new ATOM 0 HB3 PRO A 16 -7.926 5.586 -3.351 1.00 50.44 H new ATOM 0 HG2 PRO A 16 -8.006 2.716 -2.497 1.00 72.44 H new ATOM 0 HG3 PRO A 16 -7.682 4.147 -1.539 1.00 72.44 H new ATOM 0 HD2 PRO A 16 -10.025 2.918 -1.362 1.00 25.22 H new ATOM 0 HD3 PRO A 16 -9.940 4.668 -1.303 1.00 25.22 H new ATOM 220 N ILE A 17 -8.708 2.681 -5.711 1.00 20.51 N ATOM 221 CA ILE A 17 -8.436 2.038 -7.005 1.00 44.41 C ATOM 222 C ILE A 17 -8.346 0.535 -6.826 1.00 11.23 C ATOM 223 O ILE A 17 -8.335 0.066 -5.696 1.00 32.14 O ATOM 224 CB ILE A 17 -7.077 2.549 -7.658 1.00 52.12 C ATOM 225 CG1 ILE A 17 -5.784 2.113 -6.869 1.00 31.44 C ATOM 226 CG2 ILE A 17 -7.100 4.044 -7.908 1.00 1.53 C ATOM 227 CD1 ILE A 17 -5.654 2.605 -5.436 1.00 4.54 C ATOM 0 H ILE A 17 -8.244 2.243 -4.915 1.00 20.51 H new ATOM 0 HA ILE A 17 -9.259 2.301 -7.670 1.00 44.41 H new ATOM 0 HB ILE A 17 -7.014 2.046 -8.623 1.00 52.12 H new ATOM 0 HG12 ILE A 17 -5.744 1.024 -6.859 1.00 31.44 H new ATOM 0 HG13 ILE A 17 -4.914 2.459 -7.427 1.00 31.44 H new ATOM 0 HG21 ILE A 17 -6.155 4.353 -8.354 1.00 1.53 H new ATOM 0 HG22 ILE A 17 -7.918 4.287 -8.586 1.00 1.53 H new ATOM 0 HG23 ILE A 17 -7.244 4.569 -6.963 1.00 1.53 H new ATOM 0 HD11 ILE A 17 -4.722 2.235 -5.008 1.00 4.54 H new ATOM 0 HD12 ILE A 17 -5.652 3.695 -5.424 1.00 4.54 H new ATOM 0 HD13 ILE A 17 -6.495 2.238 -4.848 1.00 4.54 H new ATOM 239 N PRO A 18 -8.301 -0.251 -7.939 1.00 61.43 N ATOM 240 CA PRO A 18 -8.124 -1.698 -7.863 1.00 11.54 C ATOM 241 C PRO A 18 -6.800 -2.065 -7.189 1.00 14.31 C ATOM 242 O PRO A 18 -5.735 -1.550 -7.546 1.00 34.11 O ATOM 243 CB PRO A 18 -8.105 -2.143 -9.331 1.00 42.43 C ATOM 244 CG PRO A 18 -8.806 -1.061 -10.060 1.00 13.32 C ATOM 245 CD PRO A 18 -8.453 0.199 -9.341 1.00 41.10 C ATOM 0 HA PRO A 18 -8.907 -2.176 -7.274 1.00 11.54 H new ATOM 0 HB2 PRO A 18 -7.085 -2.269 -9.694 1.00 42.43 H new ATOM 0 HB3 PRO A 18 -8.610 -3.100 -9.461 1.00 42.43 H new ATOM 0 HG2 PRO A 18 -8.488 -1.020 -11.102 1.00 13.32 H new ATOM 0 HG3 PRO A 18 -9.884 -1.223 -10.061 1.00 13.32 H new ATOM 0 HD2 PRO A 18 -7.533 0.639 -9.726 1.00 41.10 H new ATOM 0 HD3 PRO A 18 -9.234 0.953 -9.441 1.00 41.10 H new ATOM 253 N GLY A 19 -6.866 -2.971 -6.261 1.00 40.15 N ATOM 254 CA GLY A 19 -5.715 -3.363 -5.490 1.00 53.43 C ATOM 255 C GLY A 19 -4.801 -4.322 -6.207 1.00 51.42 C ATOM 256 O GLY A 19 -3.859 -4.820 -5.638 1.00 40.03 O ATOM 0 H GLY A 19 -7.723 -3.465 -6.012 1.00 40.15 H new ATOM 0 HA2 GLY A 19 -5.150 -2.471 -5.219 1.00 53.43 H new ATOM 0 HA3 GLY A 19 -6.051 -3.822 -4.560 1.00 53.43 H new ATOM 260 N TYR A 20 -5.124 -4.640 -7.425 1.00 73.22 N ATOM 261 CA TYR A 20 -4.299 -5.518 -8.200 1.00 13.42 C ATOM 262 C TYR A 20 -3.373 -4.760 -9.165 1.00 31.41 C ATOM 263 O TYR A 20 -2.516 -5.363 -9.821 1.00 4.54 O ATOM 264 CB TYR A 20 -5.156 -6.532 -8.932 1.00 30.54 C ATOM 265 CG TYR A 20 -5.941 -7.415 -7.998 1.00 61.22 C ATOM 266 CD1 TYR A 20 -5.352 -8.524 -7.410 1.00 40.14 C ATOM 267 CD2 TYR A 20 -7.259 -7.134 -7.692 1.00 11.53 C ATOM 268 CE1 TYR A 20 -6.058 -9.329 -6.548 1.00 31.14 C ATOM 269 CE2 TYR A 20 -7.974 -7.932 -6.827 1.00 10.24 C ATOM 270 CZ TYR A 20 -7.369 -9.028 -6.259 1.00 35.14 C ATOM 271 OH TYR A 20 -8.078 -9.827 -5.398 1.00 50.25 O ATOM 0 H TYR A 20 -5.958 -4.302 -7.906 1.00 73.22 H new ATOM 0 HA TYR A 20 -3.645 -6.049 -7.508 1.00 13.42 H new ATOM 0 HB2 TYR A 20 -5.845 -6.008 -9.594 1.00 30.54 H new ATOM 0 HB3 TYR A 20 -4.519 -7.153 -9.562 1.00 30.54 H new ATOM 0 HD1 TYR A 20 -4.322 -8.759 -7.633 1.00 40.14 H new ATOM 0 HD2 TYR A 20 -7.736 -6.274 -8.139 1.00 11.53 H new ATOM 0 HE1 TYR A 20 -5.587 -10.192 -6.101 1.00 31.14 H new ATOM 0 HE2 TYR A 20 -9.003 -7.698 -6.596 1.00 10.24 H new ATOM 0 HH TYR A 20 -8.988 -9.476 -5.300 1.00 50.25 H new ATOM 281 N ILE A 21 -3.523 -3.436 -9.241 1.00 51.22 N ATOM 282 CA ILE A 21 -2.674 -2.631 -10.146 1.00 21.01 C ATOM 283 C ILE A 21 -1.458 -2.096 -9.402 1.00 63.22 C ATOM 284 O ILE A 21 -0.642 -1.348 -9.949 1.00 71.41 O ATOM 285 CB ILE A 21 -3.443 -1.449 -10.802 1.00 11.31 C ATOM 286 CG1 ILE A 21 -3.916 -0.439 -9.746 1.00 71.44 C ATOM 287 CG2 ILE A 21 -4.620 -1.975 -11.611 1.00 2.42 C ATOM 288 CD1 ILE A 21 -4.618 0.777 -10.320 1.00 20.15 C ATOM 0 H ILE A 21 -4.205 -2.901 -8.704 1.00 51.22 H new ATOM 0 HA ILE A 21 -2.356 -3.300 -10.946 1.00 21.01 H new ATOM 0 HB ILE A 21 -2.761 -0.928 -11.474 1.00 11.31 H new ATOM 0 HG12 ILE A 21 -4.592 -0.942 -9.055 1.00 71.44 H new ATOM 0 HG13 ILE A 21 -3.055 -0.107 -9.165 1.00 71.44 H new ATOM 0 HG21 ILE A 21 -5.151 -1.139 -12.066 1.00 2.42 H new ATOM 0 HG22 ILE A 21 -4.255 -2.642 -12.392 1.00 2.42 H new ATOM 0 HG23 ILE A 21 -5.297 -2.522 -10.955 1.00 2.42 H new ATOM 0 HD11 ILE A 21 -4.920 1.440 -9.509 1.00 20.15 H new ATOM 0 HD12 ILE A 21 -3.939 1.307 -10.988 1.00 20.15 H new ATOM 0 HD13 ILE A 21 -5.500 0.459 -10.876 1.00 20.15 H new ATOM 300 N VAL A 22 -1.348 -2.491 -8.165 1.00 2.22 N ATOM 301 CA VAL A 22 -0.261 -2.093 -7.320 1.00 24.45 C ATOM 302 C VAL A 22 0.920 -3.054 -7.444 1.00 64.45 C ATOM 303 O VAL A 22 0.742 -4.269 -7.536 1.00 22.11 O ATOM 304 CB VAL A 22 -0.726 -1.898 -5.854 1.00 33.24 C ATOM 305 CG1 VAL A 22 -1.506 -3.078 -5.364 1.00 13.12 C ATOM 306 CG2 VAL A 22 0.437 -1.619 -4.940 1.00 53.34 C ATOM 0 H VAL A 22 -2.021 -3.107 -7.710 1.00 2.22 H new ATOM 0 HA VAL A 22 0.094 -1.121 -7.662 1.00 24.45 H new ATOM 0 HB VAL A 22 -1.384 -1.029 -5.841 1.00 33.24 H new ATOM 0 HG11 VAL A 22 -1.816 -2.907 -4.333 1.00 13.12 H new ATOM 0 HG12 VAL A 22 -2.388 -3.217 -5.990 1.00 13.12 H new ATOM 0 HG13 VAL A 22 -0.883 -3.971 -5.412 1.00 13.12 H new ATOM 0 HG21 VAL A 22 0.075 -1.488 -3.920 1.00 53.34 H new ATOM 0 HG22 VAL A 22 1.134 -2.456 -4.972 1.00 53.34 H new ATOM 0 HG23 VAL A 22 0.945 -0.711 -5.265 1.00 53.34 H new ATOM 316 N ARG A 23 2.108 -2.487 -7.497 1.00 75.03 N ATOM 317 CA ARG A 23 3.332 -3.234 -7.656 1.00 14.24 C ATOM 318 C ARG A 23 3.805 -3.645 -6.248 1.00 41.12 C ATOM 319 O ARG A 23 3.982 -4.827 -5.957 1.00 4.25 O ATOM 320 CB ARG A 23 4.382 -2.308 -8.336 1.00 53.01 C ATOM 321 CG ARG A 23 5.507 -3.014 -9.112 1.00 33.33 C ATOM 322 CD ARG A 23 6.378 -3.889 -8.242 1.00 73.51 C ATOM 323 NE ARG A 23 7.409 -4.576 -9.020 1.00 44.32 N ATOM 324 CZ ARG A 23 8.485 -5.180 -8.511 1.00 63.35 C ATOM 325 NH1 ARG A 23 8.717 -5.151 -7.204 1.00 1.45 N ATOM 326 NH2 ARG A 23 9.333 -5.803 -9.319 1.00 15.10 N ATOM 0 H ARG A 23 2.249 -1.479 -7.430 1.00 75.03 H new ATOM 0 HA ARG A 23 3.192 -4.122 -8.272 1.00 14.24 H new ATOM 0 HB2 ARG A 23 3.859 -1.642 -9.022 1.00 53.01 H new ATOM 0 HB3 ARG A 23 4.836 -1.682 -7.568 1.00 53.01 H new ATOM 0 HG2 ARG A 23 5.067 -3.623 -9.902 1.00 33.33 H new ATOM 0 HG3 ARG A 23 6.130 -2.263 -9.598 1.00 33.33 H new ATOM 0 HD2 ARG A 23 6.850 -3.280 -7.471 1.00 73.51 H new ATOM 0 HD3 ARG A 23 5.758 -4.625 -7.731 1.00 73.51 H new ATOM 0 HE ARG A 23 7.296 -4.595 -10.034 1.00 44.32 H new ATOM 0 HH11 ARG A 23 8.071 -4.665 -6.582 1.00 1.45 H new ATOM 0 HH12 ARG A 23 9.541 -5.615 -6.822 1.00 1.45 H new ATOM 0 HH21 ARG A 23 9.161 -5.819 -10.324 1.00 15.10 H new ATOM 0 HH22 ARG A 23 10.157 -6.266 -8.935 1.00 15.10 H new ATOM 340 N ASN A 24 3.970 -2.646 -5.391 1.00 40.14 N ATOM 341 CA ASN A 24 4.358 -2.821 -3.990 1.00 22.23 C ATOM 342 C ASN A 24 3.641 -1.807 -3.159 1.00 42.12 C ATOM 343 O ASN A 24 3.144 -0.816 -3.685 1.00 42.51 O ATOM 344 CB ASN A 24 5.878 -2.690 -3.745 1.00 30.54 C ATOM 345 CG ASN A 24 6.682 -3.866 -4.245 1.00 52.34 C ATOM 346 OD1 ASN A 24 7.161 -3.878 -5.370 1.00 63.32 O ATOM 347 ND2 ASN A 24 6.834 -4.864 -3.412 1.00 53.53 N ATOM 0 H ASN A 24 3.836 -1.669 -5.652 1.00 40.14 H new ATOM 0 HA ASN A 24 4.083 -3.838 -3.711 1.00 22.23 H new ATOM 0 HB2 ASN A 24 6.238 -1.783 -4.232 1.00 30.54 H new ATOM 0 HB3 ASN A 24 6.055 -2.570 -2.676 1.00 30.54 H new ATOM 0 HD21 ASN A 24 7.367 -5.687 -3.694 1.00 53.53 H new ATOM 0 HD22 ASN A 24 6.420 -4.819 -2.481 1.00 53.53 H new ATOM 354 N PHE A 25 3.591 -2.022 -1.880 1.00 50.34 N ATOM 355 CA PHE A 25 2.876 -1.128 -1.014 1.00 23.52 C ATOM 356 C PHE A 25 3.726 -0.779 0.184 1.00 51.25 C ATOM 357 O PHE A 25 4.693 -1.477 0.494 1.00 42.44 O ATOM 358 CB PHE A 25 1.568 -1.784 -0.522 1.00 44.53 C ATOM 359 CG PHE A 25 1.784 -2.984 0.387 1.00 34.24 C ATOM 360 CD1 PHE A 25 2.056 -4.230 -0.138 1.00 24.20 C ATOM 361 CD2 PHE A 25 1.733 -2.845 1.767 1.00 31.42 C ATOM 362 CE1 PHE A 25 2.267 -5.314 0.688 1.00 10.11 C ATOM 363 CE2 PHE A 25 1.948 -3.922 2.594 1.00 74.13 C ATOM 364 CZ PHE A 25 2.214 -5.155 2.056 1.00 14.33 C ATOM 0 H PHE A 25 4.037 -2.810 -1.410 1.00 50.34 H new ATOM 0 HA PHE A 25 2.640 -0.225 -1.577 1.00 23.52 H new ATOM 0 HB2 PHE A 25 0.977 -1.039 0.011 1.00 44.53 H new ATOM 0 HB3 PHE A 25 0.982 -2.096 -1.387 1.00 44.53 H new ATOM 0 HD1 PHE A 25 2.104 -4.358 -1.209 1.00 24.20 H new ATOM 0 HD2 PHE A 25 1.521 -1.877 2.197 1.00 31.42 H new ATOM 0 HE1 PHE A 25 2.473 -6.286 0.264 1.00 10.11 H new ATOM 0 HE2 PHE A 25 1.907 -3.797 3.666 1.00 74.13 H new ATOM 0 HZ PHE A 25 2.382 -6.002 2.705 1.00 14.33 H new ATOM 374 N HIS A 26 3.374 0.283 0.848 1.00 4.32 N ATOM 375 CA HIS A 26 4.003 0.627 2.104 1.00 52.01 C ATOM 376 C HIS A 26 2.935 0.837 3.132 1.00 65.53 C ATOM 377 O HIS A 26 2.124 1.765 3.024 1.00 13.21 O ATOM 378 CB HIS A 26 4.962 1.831 2.013 1.00 22.24 C ATOM 379 CG HIS A 26 6.160 1.571 1.157 1.00 14.34 C ATOM 380 ND1 HIS A 26 6.428 2.259 -0.005 1.00 0.24 N ATOM 381 CD2 HIS A 26 7.167 0.684 1.302 1.00 14.15 C ATOM 382 CE1 HIS A 26 7.540 1.802 -0.535 1.00 73.25 C ATOM 383 NE2 HIS A 26 8.006 0.851 0.238 1.00 60.33 N ATOM 0 H HIS A 26 2.650 0.934 0.544 1.00 4.32 H new ATOM 0 HA HIS A 26 4.644 -0.205 2.397 1.00 52.01 H new ATOM 0 HB2 HIS A 26 4.420 2.689 1.616 1.00 22.24 H new ATOM 0 HB3 HIS A 26 5.293 2.100 3.016 1.00 22.24 H new ATOM 0 HD2 HIS A 26 7.287 -0.025 2.108 1.00 14.15 H new ATOM 0 HE1 HIS A 26 7.993 2.150 -1.451 1.00 73.25 H new ATOM 0 HE2 HIS A 26 8.861 0.320 0.071 1.00 60.33 H new ATOM 392 N TYR A 27 2.901 -0.047 4.094 1.00 61.42 N ATOM 393 CA TYR A 27 1.888 -0.047 5.105 1.00 23.42 C ATOM 394 C TYR A 27 2.298 0.886 6.214 1.00 10.11 C ATOM 395 O TYR A 27 3.204 0.582 6.989 1.00 4.11 O ATOM 396 CB TYR A 27 1.736 -1.456 5.637 1.00 21.53 C ATOM 397 CG TYR A 27 0.494 -1.659 6.422 1.00 65.22 C ATOM 398 CD1 TYR A 27 -0.714 -1.594 5.786 1.00 72.53 C ATOM 399 CD2 TYR A 27 0.514 -1.907 7.780 1.00 3.13 C ATOM 400 CE1 TYR A 27 -1.881 -1.764 6.452 1.00 41.01 C ATOM 401 CE2 TYR A 27 -0.659 -2.086 8.480 1.00 71.42 C ATOM 402 CZ TYR A 27 -1.862 -2.012 7.809 1.00 10.43 C ATOM 403 OH TYR A 27 -3.044 -2.195 8.490 1.00 55.44 O ATOM 0 H TYR A 27 3.587 -0.795 4.195 1.00 61.42 H new ATOM 0 HA TYR A 27 0.937 0.290 4.693 1.00 23.42 H new ATOM 0 HB2 TYR A 27 1.747 -2.155 4.801 1.00 21.53 H new ATOM 0 HB3 TYR A 27 2.596 -1.695 6.263 1.00 21.53 H new ATOM 0 HD1 TYR A 27 -0.739 -1.402 4.724 1.00 72.53 H new ATOM 0 HD2 TYR A 27 1.459 -1.961 8.299 1.00 3.13 H new ATOM 0 HE1 TYR A 27 -2.821 -1.706 5.924 1.00 41.01 H new ATOM 0 HE2 TYR A 27 -0.637 -2.282 9.542 1.00 71.42 H new ATOM 0 HH TYR A 27 -2.854 -2.361 9.437 1.00 55.44 H new ATOM 413 N LEU A 28 1.669 2.014 6.272 1.00 45.05 N ATOM 414 CA LEU A 28 1.998 3.006 7.219 1.00 70.40 C ATOM 415 C LEU A 28 0.806 3.311 8.112 1.00 10.55 C ATOM 416 O LEU A 28 -0.317 3.482 7.640 1.00 0.42 O ATOM 417 CB LEU A 28 2.510 4.239 6.460 1.00 0.33 C ATOM 418 CG LEU A 28 2.994 5.423 7.277 1.00 44.43 C ATOM 419 CD1 LEU A 28 3.906 6.261 6.424 1.00 40.03 C ATOM 420 CD2 LEU A 28 1.842 6.298 7.768 1.00 35.00 C ATOM 0 H LEU A 28 0.902 2.268 5.650 1.00 45.05 H new ATOM 0 HA LEU A 28 2.787 2.660 7.886 1.00 70.40 H new ATOM 0 HB2 LEU A 28 3.329 3.919 5.816 1.00 0.33 H new ATOM 0 HB3 LEU A 28 1.709 4.587 5.808 1.00 0.33 H new ATOM 0 HG LEU A 28 3.514 5.033 8.152 1.00 44.43 H new ATOM 0 HD11 LEU A 28 4.260 7.115 7.001 1.00 40.03 H new ATOM 0 HD12 LEU A 28 4.758 5.661 6.104 1.00 40.03 H new ATOM 0 HD13 LEU A 28 3.362 6.615 5.548 1.00 40.03 H new ATOM 0 HD21 LEU A 28 2.239 7.131 8.347 1.00 35.00 H new ATOM 0 HD22 LEU A 28 1.287 6.683 6.912 1.00 35.00 H new ATOM 0 HD23 LEU A 28 1.176 5.705 8.395 1.00 35.00 H new ATOM 432 N LEU A 29 1.056 3.360 9.389 1.00 64.33 N ATOM 433 CA LEU A 29 0.041 3.643 10.377 1.00 15.31 C ATOM 434 C LEU A 29 0.507 4.780 11.268 1.00 43.54 C ATOM 435 O LEU A 29 1.605 5.323 11.078 1.00 73.04 O ATOM 436 CB LEU A 29 -0.198 2.398 11.242 1.00 52.35 C ATOM 437 CG LEU A 29 -0.680 1.144 10.523 1.00 25.23 C ATOM 438 CD1 LEU A 29 -0.795 -0.007 11.503 1.00 62.33 C ATOM 439 CD2 LEU A 29 -2.015 1.387 9.828 1.00 62.32 C ATOM 0 H LEU A 29 1.983 3.203 9.784 1.00 64.33 H new ATOM 0 HA LEU A 29 -0.884 3.922 9.872 1.00 15.31 H new ATOM 0 HB2 LEU A 29 0.733 2.158 11.757 1.00 52.35 H new ATOM 0 HB3 LEU A 29 -0.930 2.652 12.009 1.00 52.35 H new ATOM 0 HG LEU A 29 0.053 0.886 9.759 1.00 25.23 H new ATOM 0 HD11 LEU A 29 -1.140 -0.898 10.979 1.00 62.33 H new ATOM 0 HD12 LEU A 29 0.180 -0.203 11.950 1.00 62.33 H new ATOM 0 HD13 LEU A 29 -1.507 0.252 12.286 1.00 62.33 H new ATOM 0 HD21 LEU A 29 -2.334 0.475 9.324 1.00 62.32 H new ATOM 0 HD22 LEU A 29 -2.763 1.673 10.567 1.00 62.32 H new ATOM 0 HD23 LEU A 29 -1.904 2.187 9.096 1.00 62.32 H new ATOM 451 N ILE A 30 -0.299 5.130 12.262 1.00 11.42 N ATOM 452 CA ILE A 30 0.091 6.159 13.223 1.00 33.02 C ATOM 453 C ILE A 30 1.174 5.576 14.132 1.00 34.12 C ATOM 454 O ILE A 30 1.953 6.295 14.757 1.00 14.32 O ATOM 455 CB ILE A 30 -1.109 6.647 14.087 1.00 74.40 C ATOM 456 CG1 ILE A 30 -2.254 7.124 13.180 1.00 63.33 C ATOM 457 CG2 ILE A 30 -0.654 7.796 15.003 1.00 41.14 C ATOM 458 CD1 ILE A 30 -3.499 7.562 13.925 1.00 64.11 C ATOM 0 H ILE A 30 -1.219 4.722 12.425 1.00 11.42 H new ATOM 0 HA ILE A 30 0.460 7.024 12.672 1.00 33.02 H new ATOM 0 HB ILE A 30 -1.467 5.819 14.699 1.00 74.40 H new ATOM 0 HG12 ILE A 30 -1.898 7.955 12.572 1.00 63.33 H new ATOM 0 HG13 ILE A 30 -2.519 6.318 12.495 1.00 63.33 H new ATOM 0 HG21 ILE A 30 -1.496 8.135 15.606 1.00 41.14 H new ATOM 0 HG22 ILE A 30 0.144 7.445 15.658 1.00 41.14 H new ATOM 0 HG23 ILE A 30 -0.287 8.623 14.395 1.00 41.14 H new ATOM 0 HD11 ILE A 30 -4.257 7.883 13.210 1.00 64.11 H new ATOM 0 HD12 ILE A 30 -3.884 6.728 14.512 1.00 64.11 H new ATOM 0 HD13 ILE A 30 -3.253 8.390 14.589 1.00 64.11 H new ATOM 470 N LYS A 31 1.218 4.250 14.167 1.00 45.23 N ATOM 471 CA LYS A 31 2.212 3.513 14.920 1.00 41.14 C ATOM 472 C LYS A 31 3.602 3.818 14.362 1.00 63.03 C ATOM 473 O LYS A 31 4.598 3.837 15.098 1.00 41.14 O ATOM 474 CB LYS A 31 1.904 2.016 14.855 1.00 72.04 C ATOM 475 CG LYS A 31 0.506 1.676 15.364 1.00 1.44 C ATOM 476 CD LYS A 31 0.201 0.185 15.315 1.00 2.33 C ATOM 477 CE LYS A 31 1.109 -0.612 16.236 1.00 23.45 C ATOM 478 NZ LYS A 31 0.759 -2.041 16.249 1.00 24.05 N ATOM 0 H LYS A 31 0.557 3.655 13.667 1.00 45.23 H new ATOM 0 HA LYS A 31 2.187 3.818 15.966 1.00 41.14 H new ATOM 0 HB2 LYS A 31 2.004 1.674 13.825 1.00 72.04 H new ATOM 0 HB3 LYS A 31 2.642 1.472 15.444 1.00 72.04 H new ATOM 0 HG2 LYS A 31 0.403 2.029 16.390 1.00 1.44 H new ATOM 0 HG3 LYS A 31 -0.232 2.212 14.767 1.00 1.44 H new ATOM 0 HD2 LYS A 31 -0.838 0.018 15.597 1.00 2.33 H new ATOM 0 HD3 LYS A 31 0.315 -0.175 14.293 1.00 2.33 H new ATOM 0 HE2 LYS A 31 2.144 -0.495 15.916 1.00 23.45 H new ATOM 0 HE3 LYS A 31 1.041 -0.212 17.248 1.00 23.45 H new ATOM 0 HZ1 LYS A 31 1.402 -2.550 16.889 1.00 24.05 H new ATOM 0 HZ2 LYS A 31 -0.221 -2.155 16.579 1.00 24.05 H new ATOM 0 HZ3 LYS A 31 0.848 -2.429 15.288 1.00 24.05 H new ATOM 492 N ASP A 32 3.651 4.068 13.054 1.00 43.03 N ATOM 493 CA ASP A 32 4.869 4.498 12.394 1.00 21.15 C ATOM 494 C ASP A 32 5.202 5.891 12.861 1.00 11.34 C ATOM 495 O ASP A 32 6.263 6.134 13.420 1.00 24.42 O ATOM 496 CB ASP A 32 4.694 4.497 10.870 1.00 41.15 C ATOM 497 CG ASP A 32 4.490 3.125 10.297 1.00 63.03 C ATOM 498 OD1 ASP A 32 3.404 2.537 10.482 1.00 4.44 O ATOM 499 OD2 ASP A 32 5.405 2.623 9.639 1.00 62.32 O ATOM 0 H ASP A 32 2.849 3.977 12.431 1.00 43.03 H new ATOM 0 HA ASP A 32 5.675 3.808 12.645 1.00 21.15 H new ATOM 0 HB2 ASP A 32 3.841 5.123 10.609 1.00 41.15 H new ATOM 0 HB3 ASP A 32 5.573 4.948 10.410 1.00 41.15 H new ATOM 504 N GLY A 33 4.276 6.797 12.666 1.00 52.44 N ATOM 505 CA GLY A 33 4.468 8.142 13.131 1.00 0.15 C ATOM 506 C GLY A 33 3.956 9.171 12.167 1.00 13.20 C ATOM 507 O GLY A 33 4.737 9.874 11.504 1.00 21.03 O ATOM 0 H GLY A 33 3.389 6.627 12.192 1.00 52.44 H new ATOM 0 HA2 GLY A 33 3.963 8.266 14.089 1.00 0.15 H new ATOM 0 HA3 GLY A 33 5.530 8.312 13.306 1.00 0.15 H new ATOM 511 N CYS A 34 2.662 9.244 12.082 1.00 11.32 N ATOM 512 CA CYS A 34 1.964 10.202 11.271 1.00 31.41 C ATOM 513 C CYS A 34 0.505 10.038 11.607 1.00 75.40 C ATOM 514 O CYS A 34 0.055 8.918 11.813 1.00 62.24 O ATOM 515 CB CYS A 34 2.223 9.982 9.766 1.00 3.21 C ATOM 516 SG CYS A 34 1.571 11.309 8.700 1.00 2.35 S ATOM 0 H CYS A 34 2.039 8.618 12.592 1.00 11.32 H new ATOM 0 HA CYS A 34 2.311 11.214 11.478 1.00 31.41 H new ATOM 0 HB2 CYS A 34 3.297 9.893 9.602 1.00 3.21 H new ATOM 0 HB3 CYS A 34 1.775 9.035 9.465 1.00 3.21 H new ATOM 521 N ARG A 35 -0.222 11.125 11.689 1.00 3.34 N ATOM 522 CA ARG A 35 -1.610 11.077 12.141 1.00 22.13 C ATOM 523 C ARG A 35 -2.581 10.476 11.109 1.00 33.34 C ATOM 524 O ARG A 35 -3.676 10.024 11.461 1.00 71.01 O ATOM 525 CB ARG A 35 -2.066 12.448 12.681 1.00 25.01 C ATOM 526 CG ARG A 35 -3.526 12.504 13.094 1.00 54.03 C ATOM 527 CD ARG A 35 -3.855 13.765 13.856 1.00 22.32 C ATOM 528 NE ARG A 35 -3.221 13.771 15.179 1.00 10.41 N ATOM 529 CZ ARG A 35 -3.750 14.327 16.269 1.00 4.42 C ATOM 530 NH1 ARG A 35 -4.922 14.940 16.201 1.00 11.34 N ATOM 531 NH2 ARG A 35 -3.108 14.259 17.430 1.00 52.50 N ATOM 0 H ARG A 35 0.115 12.058 11.451 1.00 3.34 H new ATOM 0 HA ARG A 35 -1.642 10.375 12.974 1.00 22.13 H new ATOM 0 HB2 ARG A 35 -1.448 12.711 13.539 1.00 25.01 H new ATOM 0 HB3 ARG A 35 -1.888 13.204 11.916 1.00 25.01 H new ATOM 0 HG2 ARG A 35 -4.156 12.443 12.206 1.00 54.03 H new ATOM 0 HG3 ARG A 35 -3.761 11.637 13.711 1.00 54.03 H new ATOM 0 HD2 ARG A 35 -3.522 14.633 13.287 1.00 22.32 H new ATOM 0 HD3 ARG A 35 -4.936 13.853 13.968 1.00 22.32 H new ATOM 0 HE ARG A 35 -2.312 13.318 15.271 1.00 10.41 H new ATOM 0 HH11 ARG A 35 -5.422 14.987 15.313 1.00 11.34 H new ATOM 0 HH12 ARG A 35 -5.325 15.365 17.036 1.00 11.34 H new ATOM 0 HH21 ARG A 35 -2.209 13.781 17.488 1.00 52.50 H new ATOM 0 HH22 ARG A 35 -3.514 14.685 18.263 1.00 52.50 H new ATOM 545 N VAL A 36 -2.192 10.453 9.866 1.00 62.12 N ATOM 546 CA VAL A 36 -3.024 9.846 8.851 1.00 71.33 C ATOM 547 C VAL A 36 -2.467 8.463 8.438 1.00 12.04 C ATOM 548 O VAL A 36 -1.471 8.362 7.713 1.00 74.14 O ATOM 549 CB VAL A 36 -3.277 10.798 7.621 1.00 64.04 C ATOM 550 CG1 VAL A 36 -1.986 11.325 7.039 1.00 43.11 C ATOM 551 CG2 VAL A 36 -4.109 10.109 6.536 1.00 54.52 C ATOM 0 H VAL A 36 -1.312 10.842 9.527 1.00 62.12 H new ATOM 0 HA VAL A 36 -4.008 9.681 9.290 1.00 71.33 H new ATOM 0 HB VAL A 36 -3.845 11.648 7.999 1.00 64.04 H new ATOM 0 HG11 VAL A 36 -2.207 11.977 6.194 1.00 43.11 H new ATOM 0 HG12 VAL A 36 -1.447 11.889 7.800 1.00 43.11 H new ATOM 0 HG13 VAL A 36 -1.371 10.490 6.702 1.00 43.11 H new ATOM 0 HG21 VAL A 36 -4.263 10.796 5.704 1.00 54.52 H new ATOM 0 HG22 VAL A 36 -3.583 9.223 6.182 1.00 54.52 H new ATOM 0 HG23 VAL A 36 -5.075 9.817 6.949 1.00 54.52 H new ATOM 561 N PRO A 37 -3.084 7.378 8.942 1.00 32.01 N ATOM 562 CA PRO A 37 -2.655 6.030 8.636 1.00 63.22 C ATOM 563 C PRO A 37 -3.222 5.573 7.301 1.00 2.54 C ATOM 564 O PRO A 37 -4.430 5.687 7.052 1.00 20.31 O ATOM 565 CB PRO A 37 -3.237 5.203 9.787 1.00 64.33 C ATOM 566 CG PRO A 37 -4.463 5.943 10.220 1.00 12.12 C ATOM 567 CD PRO A 37 -4.262 7.393 9.841 1.00 11.22 C ATOM 0 HA PRO A 37 -1.573 5.936 8.549 1.00 63.22 H new ATOM 0 HB2 PRO A 37 -3.482 4.192 9.461 1.00 64.33 H new ATOM 0 HB3 PRO A 37 -2.523 5.110 10.606 1.00 64.33 H new ATOM 0 HG2 PRO A 37 -5.350 5.537 9.734 1.00 12.12 H new ATOM 0 HG3 PRO A 37 -4.614 5.843 11.295 1.00 12.12 H new ATOM 0 HD2 PRO A 37 -5.140 7.798 9.339 1.00 11.22 H new ATOM 0 HD3 PRO A 37 -4.084 8.013 10.720 1.00 11.22 H new ATOM 575 N ALA A 38 -2.378 5.055 6.456 1.00 64.25 N ATOM 576 CA ALA A 38 -2.788 4.647 5.151 1.00 13.24 C ATOM 577 C ALA A 38 -1.743 3.781 4.521 1.00 75.34 C ATOM 578 O ALA A 38 -0.554 3.941 4.778 1.00 33.10 O ATOM 579 CB ALA A 38 -3.043 5.860 4.270 1.00 54.14 C ATOM 0 H ALA A 38 -1.389 4.905 6.655 1.00 64.25 H new ATOM 0 HA ALA A 38 -3.712 4.077 5.248 1.00 13.24 H new ATOM 0 HB1 ALA A 38 -3.355 5.531 3.279 1.00 54.14 H new ATOM 0 HB2 ALA A 38 -3.829 6.472 4.713 1.00 54.14 H new ATOM 0 HB3 ALA A 38 -2.129 6.448 4.186 1.00 54.14 H new ATOM 585 N VAL A 39 -2.171 2.874 3.706 1.00 15.01 N ATOM 586 CA VAL A 39 -1.258 2.063 2.984 1.00 42.22 C ATOM 587 C VAL A 39 -1.130 2.633 1.592 1.00 45.40 C ATOM 588 O VAL A 39 -2.132 2.800 0.878 1.00 32.13 O ATOM 589 CB VAL A 39 -1.665 0.548 2.966 1.00 44.43 C ATOM 590 CG1 VAL A 39 -3.050 0.319 2.389 1.00 15.11 C ATOM 591 CG2 VAL A 39 -0.639 -0.281 2.220 1.00 24.25 C ATOM 0 H VAL A 39 -3.156 2.678 3.525 1.00 15.01 H new ATOM 0 HA VAL A 39 -0.291 2.082 3.486 1.00 42.22 H new ATOM 0 HB VAL A 39 -1.694 0.224 4.006 1.00 44.43 H new ATOM 0 HG11 VAL A 39 -3.278 -0.747 2.402 1.00 15.11 H new ATOM 0 HG12 VAL A 39 -3.787 0.855 2.988 1.00 15.11 H new ATOM 0 HG13 VAL A 39 -3.082 0.685 1.363 1.00 15.11 H new ATOM 0 HG21 VAL A 39 -0.945 -1.327 2.222 1.00 24.25 H new ATOM 0 HG22 VAL A 39 -0.563 0.073 1.192 1.00 24.25 H new ATOM 0 HG23 VAL A 39 0.331 -0.186 2.709 1.00 24.25 H new ATOM 601 N VAL A 40 0.064 3.016 1.229 1.00 63.24 N ATOM 602 CA VAL A 40 0.262 3.582 -0.048 1.00 3.02 C ATOM 603 C VAL A 40 0.491 2.471 -1.053 1.00 1.13 C ATOM 604 O VAL A 40 1.313 1.563 -0.835 1.00 2.21 O ATOM 605 CB VAL A 40 1.430 4.622 -0.081 1.00 13.42 C ATOM 606 CG1 VAL A 40 1.297 5.659 1.020 1.00 21.14 C ATOM 607 CG2 VAL A 40 2.796 3.984 -0.075 1.00 42.43 C ATOM 0 H VAL A 40 0.901 2.941 1.807 1.00 63.24 H new ATOM 0 HA VAL A 40 -0.637 4.139 -0.310 1.00 3.02 H new ATOM 0 HB VAL A 40 1.339 5.138 -1.037 1.00 13.42 H new ATOM 0 HG11 VAL A 40 2.128 6.361 0.961 1.00 21.14 H new ATOM 0 HG12 VAL A 40 0.357 6.198 0.900 1.00 21.14 H new ATOM 0 HG13 VAL A 40 1.310 5.163 1.991 1.00 21.14 H new ATOM 0 HG21 VAL A 40 3.560 4.761 -0.099 1.00 42.43 H new ATOM 0 HG22 VAL A 40 2.914 3.386 0.829 1.00 42.43 H new ATOM 0 HG23 VAL A 40 2.902 3.343 -0.950 1.00 42.43 H new ATOM 617 N PHE A 41 -0.265 2.495 -2.085 1.00 34.31 N ATOM 618 CA PHE A 41 -0.115 1.562 -3.139 1.00 72.34 C ATOM 619 C PHE A 41 0.690 2.163 -4.244 1.00 23.12 C ATOM 620 O PHE A 41 0.277 3.145 -4.850 1.00 24.44 O ATOM 621 CB PHE A 41 -1.470 1.084 -3.676 1.00 23.32 C ATOM 622 CG PHE A 41 -2.239 0.169 -2.757 1.00 74.33 C ATOM 623 CD1 PHE A 41 -1.599 -0.855 -2.075 1.00 54.43 C ATOM 624 CD2 PHE A 41 -3.605 0.302 -2.615 1.00 10.42 C ATOM 625 CE1 PHE A 41 -2.300 -1.723 -1.273 1.00 21.14 C ATOM 626 CE2 PHE A 41 -4.316 -0.564 -1.804 1.00 73.44 C ATOM 627 CZ PHE A 41 -3.656 -1.579 -1.134 1.00 62.51 C ATOM 0 H PHE A 41 -1.016 3.171 -2.225 1.00 34.31 H new ATOM 0 HA PHE A 41 0.407 0.693 -2.739 1.00 72.34 H new ATOM 0 HB2 PHE A 41 -2.086 1.957 -3.891 1.00 23.32 H new ATOM 0 HB3 PHE A 41 -1.306 0.568 -4.622 1.00 23.32 H new ATOM 0 HD1 PHE A 41 -0.530 -0.972 -2.176 1.00 54.43 H new ATOM 0 HD2 PHE A 41 -4.124 1.089 -3.142 1.00 10.42 H new ATOM 0 HE1 PHE A 41 -1.784 -2.517 -0.753 1.00 21.14 H new ATOM 0 HE2 PHE A 41 -5.384 -0.448 -1.694 1.00 73.44 H new ATOM 0 HZ PHE A 41 -4.209 -2.258 -0.502 1.00 62.51 H new ATOM 637 N THR A 42 1.844 1.611 -4.471 1.00 23.35 N ATOM 638 CA THR A 42 2.669 2.022 -5.567 1.00 44.14 C ATOM 639 C THR A 42 2.160 1.335 -6.830 1.00 23.21 C ATOM 640 O THR A 42 2.362 0.132 -7.020 1.00 23.32 O ATOM 641 CB THR A 42 4.148 1.641 -5.310 1.00 74.14 C ATOM 642 OG1 THR A 42 4.625 2.308 -4.121 1.00 12.31 O ATOM 643 CG2 THR A 42 5.037 2.004 -6.502 1.00 42.52 C ATOM 0 H THR A 42 2.240 0.863 -3.902 1.00 23.35 H new ATOM 0 HA THR A 42 2.619 3.105 -5.681 1.00 44.14 H new ATOM 0 HB THR A 42 4.198 0.561 -5.171 1.00 74.14 H new ATOM 0 HG1 THR A 42 5.560 2.063 -3.961 1.00 12.31 H new ATOM 0 HG21 THR A 42 6.068 1.722 -6.286 1.00 42.52 H new ATOM 0 HG22 THR A 42 4.693 1.471 -7.388 1.00 42.52 H new ATOM 0 HG23 THR A 42 4.984 3.078 -6.682 1.00 42.52 H new ATOM 651 N THR A 43 1.460 2.077 -7.652 1.00 71.22 N ATOM 652 CA THR A 43 0.891 1.536 -8.855 1.00 0.25 C ATOM 653 C THR A 43 1.966 1.288 -9.919 1.00 35.22 C ATOM 654 O THR A 43 3.124 1.698 -9.751 1.00 4.22 O ATOM 655 CB THR A 43 -0.233 2.450 -9.392 1.00 52.32 C ATOM 656 OG1 THR A 43 0.282 3.770 -9.646 1.00 13.54 O ATOM 657 CG2 THR A 43 -1.362 2.545 -8.371 1.00 22.35 C ATOM 0 H THR A 43 1.271 3.068 -7.504 1.00 71.22 H new ATOM 0 HA THR A 43 0.448 0.571 -8.610 1.00 0.25 H new ATOM 0 HB THR A 43 -0.614 2.022 -10.319 1.00 52.32 H new ATOM 0 HG1 THR A 43 0.574 4.175 -8.803 1.00 13.54 H new ATOM 0 HG21 THR A 43 -2.150 3.191 -8.758 1.00 22.35 H new ATOM 0 HG22 THR A 43 -1.768 1.551 -8.184 1.00 22.35 H new ATOM 0 HG23 THR A 43 -0.977 2.961 -7.440 1.00 22.35 H new ATOM 665 N LEU A 44 1.584 0.629 -11.007 1.00 14.30 N ATOM 666 CA LEU A 44 2.489 0.269 -12.088 1.00 63.53 C ATOM 667 C LEU A 44 3.168 1.497 -12.706 1.00 23.24 C ATOM 668 O LEU A 44 4.287 1.412 -13.220 1.00 75.51 O ATOM 669 CB LEU A 44 1.715 -0.488 -13.154 1.00 11.55 C ATOM 670 CG LEU A 44 1.038 -1.791 -12.710 1.00 11.11 C ATOM 671 CD1 LEU A 44 0.270 -2.415 -13.859 1.00 41.11 C ATOM 672 CD2 LEU A 44 2.060 -2.774 -12.152 1.00 51.01 C ATOM 0 H LEU A 44 0.623 0.326 -11.164 1.00 14.30 H new ATOM 0 HA LEU A 44 3.277 -0.360 -11.674 1.00 63.53 H new ATOM 0 HB2 LEU A 44 0.949 0.175 -13.556 1.00 11.55 H new ATOM 0 HB3 LEU A 44 2.397 -0.719 -13.972 1.00 11.55 H new ATOM 0 HG LEU A 44 0.332 -1.549 -11.916 1.00 11.11 H new ATOM 0 HD11 LEU A 44 -0.202 -3.338 -13.522 1.00 41.11 H new ATOM 0 HD12 LEU A 44 -0.496 -1.721 -14.204 1.00 41.11 H new ATOM 0 HD13 LEU A 44 0.955 -2.636 -14.677 1.00 41.11 H new ATOM 0 HD21 LEU A 44 1.554 -3.689 -11.844 1.00 51.01 H new ATOM 0 HD22 LEU A 44 2.797 -3.007 -12.920 1.00 51.01 H new ATOM 0 HD23 LEU A 44 2.560 -2.329 -11.292 1.00 51.01 H new ATOM 684 N ARG A 45 2.484 2.620 -12.650 1.00 71.51 N ATOM 685 CA ARG A 45 2.989 3.894 -13.151 1.00 1.14 C ATOM 686 C ARG A 45 4.058 4.490 -12.199 1.00 73.31 C ATOM 687 O ARG A 45 4.805 5.405 -12.571 1.00 23.21 O ATOM 688 CB ARG A 45 1.807 4.871 -13.331 1.00 31.13 C ATOM 689 CG ARG A 45 2.177 6.263 -13.836 1.00 74.33 C ATOM 690 CD ARG A 45 2.851 6.230 -15.200 1.00 40.12 C ATOM 691 NE ARG A 45 3.215 7.579 -15.646 1.00 2.43 N ATOM 692 CZ ARG A 45 3.663 7.896 -16.868 1.00 23.32 C ATOM 693 NH1 ARG A 45 3.796 6.952 -17.797 1.00 64.50 N ATOM 694 NH2 ARG A 45 3.972 9.160 -17.155 1.00 21.23 N ATOM 0 H ARG A 45 1.547 2.681 -12.251 1.00 71.51 H new ATOM 0 HA ARG A 45 3.473 3.729 -14.114 1.00 1.14 H new ATOM 0 HB2 ARG A 45 1.095 4.428 -14.027 1.00 31.13 H new ATOM 0 HB3 ARG A 45 1.295 4.975 -12.374 1.00 31.13 H new ATOM 0 HG2 ARG A 45 1.277 6.876 -13.894 1.00 74.33 H new ATOM 0 HG3 ARG A 45 2.842 6.741 -13.117 1.00 74.33 H new ATOM 0 HD2 ARG A 45 3.744 5.607 -15.152 1.00 40.12 H new ATOM 0 HD3 ARG A 45 2.182 5.772 -15.928 1.00 40.12 H new ATOM 0 HE ARG A 45 3.119 8.337 -14.971 1.00 2.43 H new ATOM 0 HH11 ARG A 45 3.557 5.985 -17.579 1.00 64.50 H new ATOM 0 HH12 ARG A 45 4.137 7.196 -18.727 1.00 64.50 H new ATOM 0 HH21 ARG A 45 3.867 9.885 -16.445 1.00 21.23 H new ATOM 0 HH22 ARG A 45 4.313 9.403 -18.085 1.00 21.23 H new ATOM 708 N GLY A 46 4.141 3.963 -10.992 1.00 52.30 N ATOM 709 CA GLY A 46 5.088 4.491 -10.039 1.00 45.43 C ATOM 710 C GLY A 46 4.448 5.510 -9.135 1.00 62.50 C ATOM 711 O GLY A 46 5.129 6.329 -8.514 1.00 71.43 O ATOM 0 H GLY A 46 3.574 3.184 -10.656 1.00 52.30 H new ATOM 0 HA2 GLY A 46 5.496 3.677 -9.440 1.00 45.43 H new ATOM 0 HA3 GLY A 46 5.924 4.947 -10.569 1.00 45.43 H new ATOM 715 N ARG A 47 3.146 5.500 -9.091 1.00 23.50 N ATOM 716 CA ARG A 47 2.417 6.443 -8.284 1.00 34.22 C ATOM 717 C ARG A 47 1.982 5.829 -6.986 1.00 21.52 C ATOM 718 O ARG A 47 1.327 4.794 -6.982 1.00 4.22 O ATOM 719 CB ARG A 47 1.192 6.962 -9.029 1.00 30.02 C ATOM 720 CG ARG A 47 1.509 7.786 -10.252 1.00 1.25 C ATOM 721 CD ARG A 47 0.241 8.283 -10.914 1.00 44.32 C ATOM 722 NE ARG A 47 0.511 9.131 -12.081 1.00 10.23 N ATOM 723 CZ ARG A 47 -0.433 9.673 -12.864 1.00 60.13 C ATOM 724 NH1 ARG A 47 -1.719 9.463 -12.601 1.00 55.02 N ATOM 725 NH2 ARG A 47 -0.086 10.423 -13.905 1.00 1.14 N ATOM 0 H ARG A 47 2.561 4.844 -9.609 1.00 23.50 H new ATOM 0 HA ARG A 47 3.090 7.274 -8.073 1.00 34.22 H new ATOM 0 HB2 ARG A 47 0.577 6.113 -9.327 1.00 30.02 H new ATOM 0 HB3 ARG A 47 0.594 7.564 -8.345 1.00 30.02 H new ATOM 0 HG2 ARG A 47 2.134 8.634 -9.972 1.00 1.25 H new ATOM 0 HG3 ARG A 47 2.083 7.187 -10.960 1.00 1.25 H new ATOM 0 HD2 ARG A 47 -0.363 7.429 -11.221 1.00 44.32 H new ATOM 0 HD3 ARG A 47 -0.347 8.845 -10.189 1.00 44.32 H new ATOM 0 HE ARG A 47 1.486 9.322 -12.313 1.00 10.23 H new ATOM 0 HH11 ARG A 47 -1.989 8.889 -11.802 1.00 55.02 H new ATOM 0 HH12 ARG A 47 -2.436 9.876 -13.198 1.00 55.02 H new ATOM 0 HH21 ARG A 47 0.900 10.587 -14.109 1.00 1.14 H new ATOM 0 HH22 ARG A 47 -0.805 10.834 -14.500 1.00 1.14 H new ATOM 739 N GLN A 48 2.364 6.445 -5.894 1.00 62.45 N ATOM 740 CA GLN A 48 1.880 6.038 -4.607 1.00 30.32 C ATOM 741 C GLN A 48 0.507 6.626 -4.391 1.00 3.41 C ATOM 742 O GLN A 48 0.328 7.851 -4.466 1.00 34.32 O ATOM 743 CB GLN A 48 2.807 6.439 -3.430 1.00 52.21 C ATOM 744 CG GLN A 48 4.055 5.567 -3.175 1.00 21.14 C ATOM 745 CD GLN A 48 5.198 5.660 -4.182 1.00 63.31 C ATOM 746 OE1 GLN A 48 5.024 5.907 -5.368 1.00 41.41 O ATOM 747 NE2 GLN A 48 6.393 5.468 -3.686 1.00 13.30 N ATOM 0 H GLN A 48 3.012 7.233 -5.876 1.00 62.45 H new ATOM 0 HA GLN A 48 1.850 4.948 -4.612 1.00 30.32 H new ATOM 0 HB2 GLN A 48 3.141 7.463 -3.599 1.00 52.21 H new ATOM 0 HB3 GLN A 48 2.209 6.445 -2.518 1.00 52.21 H new ATOM 0 HG2 GLN A 48 4.451 5.825 -2.193 1.00 21.14 H new ATOM 0 HG3 GLN A 48 3.734 4.527 -3.126 1.00 21.14 H new ATOM 0 HE21 GLN A 48 6.506 5.264 -2.693 1.00 13.30 H new ATOM 0 HE22 GLN A 48 7.212 5.523 -4.292 1.00 13.30 H new ATOM 756 N LEU A 49 -0.447 5.778 -4.153 1.00 2.05 N ATOM 757 CA LEU A 49 -1.815 6.190 -3.927 1.00 11.11 C ATOM 758 C LEU A 49 -2.355 5.409 -2.760 1.00 11.13 C ATOM 759 O LEU A 49 -2.274 4.192 -2.741 1.00 22.40 O ATOM 760 CB LEU A 49 -2.658 5.966 -5.179 1.00 75.21 C ATOM 761 CG LEU A 49 -4.124 6.420 -5.108 1.00 2.43 C ATOM 762 CD1 LEU A 49 -4.217 7.895 -4.750 1.00 0.24 C ATOM 763 CD2 LEU A 49 -4.802 6.174 -6.435 1.00 51.02 C ATOM 0 H LEU A 49 -0.305 4.769 -4.108 1.00 2.05 H new ATOM 0 HA LEU A 49 -1.854 7.256 -3.702 1.00 11.11 H new ATOM 0 HB2 LEU A 49 -2.180 6.485 -6.010 1.00 75.21 H new ATOM 0 HB3 LEU A 49 -2.641 4.902 -5.416 1.00 75.21 H new ATOM 0 HG LEU A 49 -4.625 5.843 -4.331 1.00 2.43 H new ATOM 0 HD11 LEU A 49 -5.264 8.193 -4.706 1.00 0.24 H new ATOM 0 HD12 LEU A 49 -3.750 8.064 -3.780 1.00 0.24 H new ATOM 0 HD13 LEU A 49 -3.703 8.486 -5.508 1.00 0.24 H new ATOM 0 HD21 LEU A 49 -5.841 6.498 -6.378 1.00 51.02 H new ATOM 0 HD22 LEU A 49 -4.289 6.736 -7.215 1.00 51.02 H new ATOM 0 HD23 LEU A 49 -4.766 5.110 -6.670 1.00 51.02 H new ATOM 775 N CYS A 50 -2.869 6.091 -1.790 1.00 45.14 N ATOM 776 CA CYS A 50 -3.244 5.460 -0.567 1.00 22.43 C ATOM 777 C CYS A 50 -4.654 4.902 -0.576 1.00 31.15 C ATOM 778 O CYS A 50 -5.547 5.429 -1.248 1.00 43.21 O ATOM 779 CB CYS A 50 -3.091 6.490 0.464 1.00 60.35 C ATOM 780 SG CYS A 50 -1.521 7.316 0.284 1.00 70.25 S ATOM 0 H CYS A 50 -3.040 7.096 -1.822 1.00 45.14 H new ATOM 0 HA CYS A 50 -2.614 4.589 -0.388 1.00 22.43 H new ATOM 0 HB2 CYS A 50 -3.902 7.214 0.387 1.00 60.35 H new ATOM 0 HB3 CYS A 50 -3.160 6.037 1.453 1.00 60.35 H new ATOM 785 N ALA A 51 -4.838 3.832 0.180 1.00 75.24 N ATOM 786 CA ALA A 51 -6.118 3.182 0.339 1.00 0.31 C ATOM 787 C ALA A 51 -6.354 2.891 1.821 1.00 23.20 C ATOM 788 O ALA A 51 -5.390 2.923 2.604 1.00 41.14 O ATOM 789 CB ALA A 51 -6.161 1.918 -0.499 1.00 51.04 C ATOM 0 H ALA A 51 -4.086 3.387 0.707 1.00 75.24 H new ATOM 0 HA ALA A 51 -6.918 3.834 -0.010 1.00 0.31 H new ATOM 0 HB1 ALA A 51 -7.129 1.432 -0.375 1.00 51.04 H new ATOM 0 HB2 ALA A 51 -6.014 2.172 -1.549 1.00 51.04 H new ATOM 0 HB3 ALA A 51 -5.371 1.240 -0.176 1.00 51.04 H new ATOM 795 N PRO A 52 -7.626 2.617 2.246 1.00 25.54 N ATOM 796 CA PRO A 52 -7.947 2.406 3.667 1.00 35.41 C ATOM 797 C PRO A 52 -7.346 1.083 4.217 1.00 44.52 C ATOM 798 O PRO A 52 -7.808 0.000 3.895 1.00 42.32 O ATOM 799 CB PRO A 52 -9.473 2.376 3.674 1.00 63.02 C ATOM 800 CG PRO A 52 -9.854 1.889 2.316 1.00 34.44 C ATOM 801 CD PRO A 52 -8.841 2.456 1.383 1.00 10.54 C ATOM 0 HA PRO A 52 -7.528 3.179 4.311 1.00 35.41 H new ATOM 0 HB2 PRO A 52 -9.851 1.713 4.452 1.00 63.02 H new ATOM 0 HB3 PRO A 52 -9.887 3.365 3.869 1.00 63.02 H new ATOM 0 HG2 PRO A 52 -9.855 0.800 2.277 1.00 34.44 H new ATOM 0 HG3 PRO A 52 -10.858 2.218 2.050 1.00 34.44 H new ATOM 0 HD2 PRO A 52 -8.651 1.789 0.542 1.00 10.54 H new ATOM 0 HD3 PRO A 52 -9.167 3.409 0.966 1.00 10.54 H new ATOM 809 N PRO A 53 -6.324 1.183 5.087 1.00 35.01 N ATOM 810 CA PRO A 53 -5.512 0.024 5.531 1.00 34.53 C ATOM 811 C PRO A 53 -6.263 -1.048 6.352 1.00 73.52 C ATOM 812 O PRO A 53 -5.820 -2.206 6.420 1.00 41.34 O ATOM 813 CB PRO A 53 -4.407 0.671 6.378 1.00 34.02 C ATOM 814 CG PRO A 53 -4.983 1.965 6.839 1.00 52.05 C ATOM 815 CD PRO A 53 -5.890 2.438 5.739 1.00 23.25 C ATOM 0 HA PRO A 53 -5.165 -0.539 4.664 1.00 34.53 H new ATOM 0 HB2 PRO A 53 -4.134 0.037 7.222 1.00 34.02 H new ATOM 0 HB3 PRO A 53 -3.502 0.828 5.792 1.00 34.02 H new ATOM 0 HG2 PRO A 53 -5.535 1.835 7.770 1.00 52.05 H new ATOM 0 HG3 PRO A 53 -4.196 2.693 7.034 1.00 52.05 H new ATOM 0 HD2 PRO A 53 -6.737 3.001 6.131 1.00 23.25 H new ATOM 0 HD3 PRO A 53 -5.368 3.093 5.042 1.00 23.25 H new ATOM 823 N ASP A 54 -7.369 -0.681 6.952 1.00 20.24 N ATOM 824 CA ASP A 54 -8.111 -1.608 7.808 1.00 35.42 C ATOM 825 C ASP A 54 -9.347 -2.165 7.108 1.00 43.53 C ATOM 826 O ASP A 54 -9.923 -3.175 7.538 1.00 1.11 O ATOM 827 CB ASP A 54 -8.494 -0.921 9.137 1.00 51.33 C ATOM 828 CG ASP A 54 -9.311 -1.798 10.070 1.00 40.52 C ATOM 829 OD1 ASP A 54 -8.769 -2.775 10.629 1.00 20.40 O ATOM 830 OD2 ASP A 54 -10.512 -1.526 10.264 1.00 44.44 O ATOM 0 H ASP A 54 -7.784 0.247 6.871 1.00 20.24 H new ATOM 0 HA ASP A 54 -7.458 -2.453 8.025 1.00 35.42 H new ATOM 0 HB2 ASP A 54 -7.584 -0.611 9.650 1.00 51.33 H new ATOM 0 HB3 ASP A 54 -9.060 -0.016 8.917 1.00 51.33 H new ATOM 835 N GLN A 55 -9.729 -1.547 6.012 1.00 12.22 N ATOM 836 CA GLN A 55 -10.941 -1.936 5.310 1.00 11.25 C ATOM 837 C GLN A 55 -10.849 -3.316 4.650 1.00 62.43 C ATOM 838 O GLN A 55 -9.801 -3.695 4.108 1.00 74.51 O ATOM 839 CB GLN A 55 -11.396 -0.861 4.337 1.00 42.23 C ATOM 840 CG GLN A 55 -11.822 0.419 5.035 1.00 64.43 C ATOM 841 CD GLN A 55 -12.983 0.214 5.970 1.00 61.15 C ATOM 842 OE1 GLN A 55 -12.798 -0.075 7.150 1.00 60.21 O ATOM 843 NE2 GLN A 55 -14.170 0.360 5.461 1.00 44.24 N ATOM 0 H GLN A 55 -9.221 -0.773 5.585 1.00 12.22 H new ATOM 0 HA GLN A 55 -11.713 -2.033 6.074 1.00 11.25 H new ATOM 0 HB2 GLN A 55 -10.586 -0.639 3.642 1.00 42.23 H new ATOM 0 HB3 GLN A 55 -12.228 -1.241 3.745 1.00 42.23 H new ATOM 0 HG2 GLN A 55 -10.977 0.821 5.594 1.00 64.43 H new ATOM 0 HG3 GLN A 55 -12.092 1.164 4.286 1.00 64.43 H new ATOM 0 HE21 GLN A 55 -14.276 0.600 4.475 1.00 44.24 H new ATOM 0 HE22 GLN A 55 -14.995 0.234 6.047 1.00 44.24 H new ATOM 852 N PRO A 56 -11.974 -4.077 4.700 1.00 21.52 N ATOM 853 CA PRO A 56 -12.077 -5.467 4.198 1.00 33.13 C ATOM 854 C PRO A 56 -11.494 -5.720 2.802 1.00 52.23 C ATOM 855 O PRO A 56 -10.882 -6.763 2.564 1.00 0.52 O ATOM 856 CB PRO A 56 -13.582 -5.704 4.179 1.00 21.31 C ATOM 857 CG PRO A 56 -14.087 -4.893 5.309 1.00 12.33 C ATOM 858 CD PRO A 56 -13.269 -3.639 5.297 1.00 61.43 C ATOM 0 HA PRO A 56 -11.494 -6.136 4.830 1.00 33.13 H new ATOM 0 HB2 PRO A 56 -14.024 -5.389 3.233 1.00 21.31 H new ATOM 0 HB3 PRO A 56 -13.821 -6.760 4.307 1.00 21.31 H new ATOM 0 HG2 PRO A 56 -15.148 -4.671 5.190 1.00 12.33 H new ATOM 0 HG3 PRO A 56 -13.977 -5.425 6.254 1.00 12.33 H new ATOM 0 HD2 PRO A 56 -13.741 -2.857 4.703 1.00 61.43 H new ATOM 0 HD3 PRO A 56 -13.133 -3.238 6.301 1.00 61.43 H new ATOM 866 N TRP A 57 -11.674 -4.791 1.877 1.00 4.23 N ATOM 867 CA TRP A 57 -11.196 -5.028 0.528 1.00 4.02 C ATOM 868 C TRP A 57 -9.659 -4.896 0.460 1.00 51.22 C ATOM 869 O TRP A 57 -8.993 -5.621 -0.292 1.00 2.23 O ATOM 870 CB TRP A 57 -11.898 -4.105 -0.510 1.00 72.14 C ATOM 871 CG TRP A 57 -11.477 -2.662 -0.484 1.00 70.31 C ATOM 872 CD1 TRP A 57 -11.916 -1.667 0.346 1.00 71.20 C ATOM 873 CD2 TRP A 57 -10.522 -2.059 -1.362 1.00 15.03 C ATOM 874 NE1 TRP A 57 -11.271 -0.495 0.044 1.00 2.05 N ATOM 875 CE2 TRP A 57 -10.411 -0.714 -1.001 1.00 52.33 C ATOM 876 CE3 TRP A 57 -9.740 -2.541 -2.417 1.00 43.53 C ATOM 877 CZ2 TRP A 57 -9.550 0.159 -1.654 1.00 53.12 C ATOM 878 CZ3 TRP A 57 -8.891 -1.667 -3.062 1.00 30.45 C ATOM 879 CH2 TRP A 57 -8.800 -0.334 -2.673 1.00 24.13 C ATOM 0 H TRP A 57 -12.133 -3.893 2.029 1.00 4.23 H new ATOM 0 HA TRP A 57 -11.457 -6.052 0.262 1.00 4.02 H new ATOM 0 HB2 TRP A 57 -11.711 -4.502 -1.508 1.00 72.14 H new ATOM 0 HB3 TRP A 57 -12.974 -4.154 -0.344 1.00 72.14 H new ATOM 0 HD1 TRP A 57 -12.658 -1.786 1.122 1.00 71.20 H new ATOM 0 HE1 TRP A 57 -11.409 0.396 0.520 1.00 2.05 H new ATOM 0 HE3 TRP A 57 -9.800 -3.576 -2.720 1.00 43.53 H new ATOM 0 HZ2 TRP A 57 -9.479 1.196 -1.361 1.00 53.12 H new ATOM 0 HZ3 TRP A 57 -8.286 -2.023 -3.883 1.00 30.45 H new ATOM 0 HH2 TRP A 57 -8.118 0.323 -3.193 1.00 24.13 H new ATOM 890 N VAL A 58 -9.110 -4.017 1.302 1.00 25.42 N ATOM 891 CA VAL A 58 -7.682 -3.728 1.310 1.00 1.44 C ATOM 892 C VAL A 58 -6.873 -4.824 1.998 1.00 10.34 C ATOM 893 O VAL A 58 -5.794 -5.184 1.526 1.00 13.23 O ATOM 894 CB VAL A 58 -7.360 -2.327 1.934 1.00 72.31 C ATOM 895 CG1 VAL A 58 -5.871 -2.106 2.061 1.00 1.45 C ATOM 896 CG2 VAL A 58 -7.934 -1.223 1.078 1.00 64.50 C ATOM 0 H VAL A 58 -9.644 -3.490 1.993 1.00 25.42 H new ATOM 0 HA VAL A 58 -7.379 -3.700 0.263 1.00 1.44 H new ATOM 0 HB VAL A 58 -7.811 -2.308 2.926 1.00 72.31 H new ATOM 0 HG11 VAL A 58 -5.685 -1.125 2.497 1.00 1.45 H new ATOM 0 HG12 VAL A 58 -5.442 -2.876 2.703 1.00 1.45 H new ATOM 0 HG13 VAL A 58 -5.410 -2.158 1.075 1.00 1.45 H new ATOM 0 HG21 VAL A 58 -7.701 -0.257 1.526 1.00 64.50 H new ATOM 0 HG22 VAL A 58 -7.500 -1.274 0.079 1.00 64.50 H new ATOM 0 HG23 VAL A 58 -9.016 -1.340 1.010 1.00 64.50 H new ATOM 906 N GLU A 59 -7.397 -5.382 3.085 1.00 73.12 N ATOM 907 CA GLU A 59 -6.659 -6.414 3.815 1.00 0.24 C ATOM 908 C GLU A 59 -6.267 -7.598 2.912 1.00 31.23 C ATOM 909 O GLU A 59 -5.169 -8.136 3.038 1.00 51.33 O ATOM 910 CB GLU A 59 -7.409 -6.903 5.064 1.00 12.11 C ATOM 911 CG GLU A 59 -8.766 -7.521 4.801 1.00 61.14 C ATOM 912 CD GLU A 59 -9.396 -8.086 6.050 1.00 33.53 C ATOM 913 OE1 GLU A 59 -10.098 -7.342 6.776 1.00 5.50 O ATOM 914 OE2 GLU A 59 -9.206 -9.293 6.327 1.00 25.13 O ATOM 0 H GLU A 59 -8.309 -5.146 3.475 1.00 73.12 H new ATOM 0 HA GLU A 59 -5.739 -5.938 4.155 1.00 0.24 H new ATOM 0 HB2 GLU A 59 -6.787 -7.636 5.578 1.00 12.11 H new ATOM 0 HB3 GLU A 59 -7.537 -6.061 5.744 1.00 12.11 H new ATOM 0 HG2 GLU A 59 -9.428 -6.768 4.373 1.00 61.14 H new ATOM 0 HG3 GLU A 59 -8.663 -8.313 4.060 1.00 61.14 H new ATOM 921 N ARG A 60 -7.148 -7.950 1.970 1.00 72.12 N ATOM 922 CA ARG A 60 -6.907 -9.070 1.050 1.00 1.53 C ATOM 923 C ARG A 60 -5.778 -8.770 0.072 1.00 35.35 C ATOM 924 O ARG A 60 -4.851 -9.558 -0.072 1.00 13.14 O ATOM 925 CB ARG A 60 -8.164 -9.418 0.264 1.00 24.43 C ATOM 926 CG ARG A 60 -9.340 -9.867 1.098 1.00 71.05 C ATOM 927 CD ARG A 60 -9.034 -11.123 1.895 1.00 74.32 C ATOM 928 NE ARG A 60 -10.214 -11.574 2.626 1.00 62.55 N ATOM 929 CZ ARG A 60 -10.237 -12.508 3.577 1.00 21.42 C ATOM 930 NH1 ARG A 60 -9.112 -13.079 3.992 1.00 72.22 N ATOM 931 NH2 ARG A 60 -11.392 -12.848 4.130 1.00 3.54 N ATOM 0 H ARG A 60 -8.038 -7.474 1.823 1.00 72.12 H new ATOM 0 HA ARG A 60 -6.618 -9.920 1.669 1.00 1.53 H new ATOM 0 HB2 ARG A 60 -8.463 -8.546 -0.317 1.00 24.43 H new ATOM 0 HB3 ARG A 60 -7.921 -10.207 -0.448 1.00 24.43 H new ATOM 0 HG2 ARG A 60 -9.625 -9.067 1.781 1.00 71.05 H new ATOM 0 HG3 ARG A 60 -10.195 -10.051 0.447 1.00 71.05 H new ATOM 0 HD2 ARG A 60 -8.694 -11.911 1.223 1.00 74.32 H new ATOM 0 HD3 ARG A 60 -8.221 -10.926 2.594 1.00 74.32 H new ATOM 0 HE ARG A 60 -11.103 -11.134 2.387 1.00 62.55 H new ATOM 0 HH11 ARG A 60 -8.219 -12.804 3.582 1.00 72.22 H new ATOM 0 HH12 ARG A 60 -9.141 -13.793 4.720 1.00 72.22 H new ATOM 0 HH21 ARG A 60 -12.255 -12.396 3.827 1.00 3.54 H new ATOM 0 HH22 ARG A 60 -11.418 -13.562 4.858 1.00 3.54 H new ATOM 945 N ILE A 61 -5.862 -7.627 -0.591 1.00 74.12 N ATOM 946 CA ILE A 61 -4.850 -7.233 -1.579 1.00 1.50 C ATOM 947 C ILE A 61 -3.476 -7.040 -0.949 1.00 53.13 C ATOM 948 O ILE A 61 -2.449 -7.337 -1.571 1.00 22.15 O ATOM 949 CB ILE A 61 -5.285 -6.003 -2.403 1.00 41.40 C ATOM 950 CG1 ILE A 61 -5.755 -4.882 -1.469 1.00 75.13 C ATOM 951 CG2 ILE A 61 -6.366 -6.397 -3.412 1.00 20.44 C ATOM 952 CD1 ILE A 61 -6.204 -3.631 -2.158 1.00 32.34 C ATOM 0 H ILE A 61 -6.617 -6.952 -0.468 1.00 74.12 H new ATOM 0 HA ILE A 61 -4.762 -8.064 -2.279 1.00 1.50 H new ATOM 0 HB ILE A 61 -4.432 -5.626 -2.967 1.00 41.40 H new ATOM 0 HG12 ILE A 61 -6.577 -5.258 -0.859 1.00 75.13 H new ATOM 0 HG13 ILE A 61 -4.941 -4.632 -0.788 1.00 75.13 H new ATOM 0 HG21 ILE A 61 -6.664 -5.520 -3.987 1.00 20.44 H new ATOM 0 HG22 ILE A 61 -5.974 -7.157 -4.087 1.00 20.44 H new ATOM 0 HG23 ILE A 61 -7.231 -6.794 -2.882 1.00 20.44 H new ATOM 0 HD11 ILE A 61 -6.517 -2.898 -1.414 1.00 32.34 H new ATOM 0 HD12 ILE A 61 -5.381 -3.223 -2.745 1.00 32.34 H new ATOM 0 HD13 ILE A 61 -7.041 -3.859 -2.817 1.00 32.34 H new ATOM 964 N ILE A 62 -3.459 -6.562 0.290 1.00 5.41 N ATOM 965 CA ILE A 62 -2.218 -6.471 1.045 1.00 52.44 C ATOM 966 C ILE A 62 -1.620 -7.872 1.220 1.00 50.12 C ATOM 967 O ILE A 62 -0.441 -8.076 0.970 1.00 73.40 O ATOM 968 CB ILE A 62 -2.411 -5.802 2.438 1.00 74.51 C ATOM 969 CG1 ILE A 62 -2.892 -4.359 2.282 1.00 73.33 C ATOM 970 CG2 ILE A 62 -1.114 -5.837 3.242 1.00 52.24 C ATOM 971 CD1 ILE A 62 -3.105 -3.643 3.603 1.00 14.40 C ATOM 0 H ILE A 62 -4.286 -6.234 0.789 1.00 5.41 H new ATOM 0 HA ILE A 62 -1.538 -5.837 0.477 1.00 52.44 H new ATOM 0 HB ILE A 62 -3.170 -6.368 2.979 1.00 74.51 H new ATOM 0 HG12 ILE A 62 -2.164 -3.804 1.691 1.00 73.33 H new ATOM 0 HG13 ILE A 62 -3.827 -4.355 1.721 1.00 73.33 H new ATOM 0 HG21 ILE A 62 -1.274 -5.364 4.211 1.00 52.24 H new ATOM 0 HG22 ILE A 62 -0.805 -6.872 3.390 1.00 52.24 H new ATOM 0 HG23 ILE A 62 -0.335 -5.300 2.700 1.00 52.24 H new ATOM 0 HD11 ILE A 62 -3.446 -2.625 3.414 1.00 14.40 H new ATOM 0 HD12 ILE A 62 -3.856 -4.174 4.188 1.00 14.40 H new ATOM 0 HD13 ILE A 62 -2.167 -3.615 4.157 1.00 14.40 H new ATOM 983 N GLN A 63 -2.463 -8.841 1.617 1.00 2.25 N ATOM 984 CA GLN A 63 -2.026 -10.243 1.777 1.00 71.42 C ATOM 985 C GLN A 63 -1.456 -10.758 0.472 1.00 4.21 C ATOM 986 O GLN A 63 -0.402 -11.391 0.449 1.00 25.31 O ATOM 987 CB GLN A 63 -3.192 -11.162 2.185 1.00 1.13 C ATOM 988 CG GLN A 63 -3.838 -10.863 3.523 1.00 50.14 C ATOM 989 CD GLN A 63 -2.877 -10.967 4.678 1.00 11.11 C ATOM 990 OE1 GLN A 63 -2.243 -9.989 5.058 1.00 74.41 O ATOM 991 NE2 GLN A 63 -2.750 -12.141 5.230 1.00 45.42 N ATOM 0 H GLN A 63 -3.447 -8.682 1.833 1.00 2.25 H new ATOM 0 HA GLN A 63 -1.271 -10.257 2.563 1.00 71.42 H new ATOM 0 HB2 GLN A 63 -3.960 -11.106 1.413 1.00 1.13 H new ATOM 0 HB3 GLN A 63 -2.830 -12.190 2.201 1.00 1.13 H new ATOM 0 HG2 GLN A 63 -4.261 -9.859 3.499 1.00 50.14 H new ATOM 0 HG3 GLN A 63 -4.666 -11.554 3.683 1.00 50.14 H new ATOM 0 HE21 GLN A 63 -3.297 -12.929 4.883 1.00 45.42 H new ATOM 0 HE22 GLN A 63 -2.104 -12.271 6.009 1.00 45.42 H new ATOM 1000 N ARG A 64 -2.158 -10.449 -0.615 1.00 14.34 N ATOM 1001 CA ARG A 64 -1.782 -10.864 -1.954 1.00 72.05 C ATOM 1002 C ARG A 64 -0.356 -10.386 -2.272 1.00 14.13 C ATOM 1003 O ARG A 64 0.480 -11.173 -2.717 1.00 21.11 O ATOM 1004 CB ARG A 64 -2.846 -10.346 -2.977 1.00 10.44 C ATOM 1005 CG ARG A 64 -2.745 -10.875 -4.426 1.00 14.11 C ATOM 1006 CD ARG A 64 -1.552 -10.330 -5.197 1.00 74.14 C ATOM 1007 NE ARG A 64 -1.461 -10.905 -6.545 1.00 51.50 N ATOM 1008 CZ ARG A 64 -0.652 -10.462 -7.510 1.00 51.22 C ATOM 1009 NH1 ARG A 64 0.047 -9.356 -7.330 1.00 23.51 N ATOM 1010 NH2 ARG A 64 -0.579 -11.111 -8.671 1.00 62.33 N ATOM 0 H ARG A 64 -3.014 -9.896 -0.585 1.00 14.34 H new ATOM 0 HA ARG A 64 -1.768 -11.952 -2.026 1.00 72.05 H new ATOM 0 HB2 ARG A 64 -3.835 -10.597 -2.593 1.00 10.44 H new ATOM 0 HB3 ARG A 64 -2.783 -9.258 -3.009 1.00 10.44 H new ATOM 0 HG2 ARG A 64 -2.684 -11.963 -4.402 1.00 14.11 H new ATOM 0 HG3 ARG A 64 -3.659 -10.619 -4.961 1.00 14.11 H new ATOM 0 HD2 ARG A 64 -1.632 -9.245 -5.270 1.00 74.14 H new ATOM 0 HD3 ARG A 64 -0.636 -10.546 -4.648 1.00 74.14 H new ATOM 0 HE ARG A 64 -2.060 -11.702 -6.760 1.00 51.50 H new ATOM 0 HH11 ARG A 64 -0.031 -8.840 -6.454 1.00 23.51 H new ATOM 0 HH12 ARG A 64 0.665 -9.018 -8.067 1.00 23.51 H new ATOM 0 HH21 ARG A 64 -1.142 -11.948 -8.824 1.00 62.33 H new ATOM 0 HH22 ARG A 64 0.040 -10.771 -9.407 1.00 62.33 H new ATOM 1024 N LEU A 65 -0.069 -9.113 -2.019 1.00 61.21 N ATOM 1025 CA LEU A 65 1.275 -8.604 -2.246 1.00 3.52 C ATOM 1026 C LEU A 65 2.276 -9.140 -1.225 1.00 22.34 C ATOM 1027 O LEU A 65 3.449 -9.341 -1.550 1.00 24.41 O ATOM 1028 CB LEU A 65 1.310 -7.081 -2.295 1.00 54.41 C ATOM 1029 CG LEU A 65 0.593 -6.419 -3.472 1.00 73.11 C ATOM 1030 CD1 LEU A 65 0.710 -4.917 -3.363 1.00 12.43 C ATOM 1031 CD2 LEU A 65 1.171 -6.897 -4.796 1.00 62.10 C ATOM 0 H LEU A 65 -0.736 -8.428 -1.664 1.00 61.21 H new ATOM 0 HA LEU A 65 1.578 -8.973 -3.226 1.00 3.52 H new ATOM 0 HB2 LEU A 65 0.873 -6.700 -1.372 1.00 54.41 H new ATOM 0 HB3 LEU A 65 2.353 -6.764 -2.309 1.00 54.41 H new ATOM 0 HG LEU A 65 -0.460 -6.700 -3.440 1.00 73.11 H new ATOM 0 HD11 LEU A 65 0.197 -4.450 -4.204 1.00 12.43 H new ATOM 0 HD12 LEU A 65 0.255 -4.583 -2.430 1.00 12.43 H new ATOM 0 HD13 LEU A 65 1.762 -4.632 -3.376 1.00 12.43 H new ATOM 0 HD21 LEU A 65 0.645 -6.412 -5.619 1.00 62.10 H new ATOM 0 HD22 LEU A 65 2.230 -6.644 -4.843 1.00 62.10 H new ATOM 0 HD23 LEU A 65 1.052 -7.978 -4.876 1.00 62.10 H new ATOM 1043 N GLN A 66 1.824 -9.401 0.005 1.00 23.35 N ATOM 1044 CA GLN A 66 2.726 -9.944 1.022 1.00 12.42 C ATOM 1045 C GLN A 66 3.181 -11.348 0.681 1.00 3.42 C ATOM 1046 O GLN A 66 4.235 -11.772 1.113 1.00 10.50 O ATOM 1047 CB GLN A 66 2.151 -9.889 2.434 1.00 2.12 C ATOM 1048 CG GLN A 66 1.890 -8.487 2.920 1.00 70.12 C ATOM 1049 CD GLN A 66 1.455 -8.431 4.359 1.00 41.14 C ATOM 1050 OE1 GLN A 66 2.278 -8.295 5.266 1.00 64.41 O ATOM 1051 NE2 GLN A 66 0.188 -8.563 4.591 1.00 74.21 N ATOM 0 H GLN A 66 0.864 -9.250 0.315 1.00 23.35 H new ATOM 0 HA GLN A 66 3.598 -9.290 1.015 1.00 12.42 H new ATOM 0 HB2 GLN A 66 1.219 -10.454 2.461 1.00 2.12 H new ATOM 0 HB3 GLN A 66 2.842 -10.380 3.119 1.00 2.12 H new ATOM 0 HG2 GLN A 66 2.795 -7.892 2.797 1.00 70.12 H new ATOM 0 HG3 GLN A 66 1.121 -8.030 2.297 1.00 70.12 H new ATOM 0 HE21 GLN A 66 -0.464 -8.673 3.814 1.00 74.21 H new ATOM 0 HE22 GLN A 66 -0.158 -8.556 5.550 1.00 74.21 H new ATOM 1060 N ARG A 67 2.401 -12.056 -0.111 1.00 61.14 N ATOM 1061 CA ARG A 67 2.793 -13.387 -0.556 1.00 41.41 C ATOM 1062 C ARG A 67 4.001 -13.284 -1.490 1.00 11.40 C ATOM 1063 O ARG A 67 4.902 -14.120 -1.456 1.00 3.13 O ATOM 1064 CB ARG A 67 1.623 -14.115 -1.237 1.00 42.52 C ATOM 1065 CG ARG A 67 0.397 -14.303 -0.339 1.00 70.21 C ATOM 1066 CD ARG A 67 0.726 -15.109 0.916 1.00 61.01 C ATOM 1067 NE ARG A 67 1.135 -16.482 0.603 1.00 14.14 N ATOM 1068 CZ ARG A 67 1.831 -17.287 1.407 1.00 12.41 C ATOM 1069 NH1 ARG A 67 2.280 -16.843 2.574 1.00 34.52 N ATOM 1070 NH2 ARG A 67 2.085 -18.535 1.026 1.00 75.35 N ATOM 0 H ARG A 67 1.497 -11.739 -0.460 1.00 61.14 H new ATOM 0 HA ARG A 67 3.074 -13.978 0.316 1.00 41.41 H new ATOM 0 HB2 ARG A 67 1.328 -13.555 -2.124 1.00 42.52 H new ATOM 0 HB3 ARG A 67 1.965 -15.093 -1.576 1.00 42.52 H new ATOM 0 HG2 ARG A 67 0.005 -13.327 -0.051 1.00 70.21 H new ATOM 0 HG3 ARG A 67 -0.389 -14.809 -0.900 1.00 70.21 H new ATOM 0 HD2 ARG A 67 1.524 -14.611 1.466 1.00 61.01 H new ATOM 0 HD3 ARG A 67 -0.146 -15.132 1.570 1.00 61.01 H new ATOM 0 HE ARG A 67 0.864 -16.853 -0.308 1.00 14.14 H new ATOM 0 HH11 ARG A 67 2.093 -15.882 2.860 1.00 34.52 H new ATOM 0 HH12 ARG A 67 2.812 -17.463 3.185 1.00 34.52 H new ATOM 0 HH21 ARG A 67 1.748 -18.871 0.124 1.00 75.35 H new ATOM 0 HH22 ARG A 67 2.617 -19.156 1.636 1.00 75.35 H new