USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 10 LYS NZ :NH3+ -153:sc= -0.281 (180deg=-1.55!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 12 GLN : amide:sc= -0.0625 X(o=-0.062,f=0) USER MOD Single : A 13 MET CE :methyl -146:sc= 0 (180deg=-0.00264) USER MOD Single : A 15 TYR OH : rot -138:sc= -2.28! USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 18 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 19 GLN : amide:sc= 0.311 K(o=0.31,f=-2.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.17 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.11! C(o=-2.1!,f=-5.2!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.742 X(o=-0.74,f=-0.74) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -2.16! C(o=-2.2!,f=-13!) USER MOD Single : A 44 HIS : no HD1:sc= -4.99! C(o=-5!,f=-7.5!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 10.097 1.359 2.103 1.00 0.00 N ATOM 53 CA VAL A 4 10.393 2.639 2.776 1.00 0.00 C ATOM 54 C VAL A 4 9.310 3.676 2.496 1.00 0.00 C ATOM 55 O VAL A 4 9.372 4.783 2.993 1.00 0.00 O ATOM 56 CB VAL A 4 11.727 3.160 2.224 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.776 2.050 2.314 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.543 3.563 0.759 1.00 0.00 C ATOM 0 HA VAL A 4 10.438 2.475 3.853 1.00 0.00 H new ATOM 0 HB VAL A 4 12.054 4.023 2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.726 2.415 1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.902 1.752 3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.448 1.191 1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.488 3.934 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.222 2.697 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.788 4.346 0.689 1.00 0.00 H new ATOM 68 N ILE A 5 8.333 3.297 1.707 1.00 0.00 N ATOM 69 CA ILE A 5 7.244 4.245 1.385 1.00 0.00 C ATOM 70 C ILE A 5 5.984 3.977 2.218 1.00 0.00 C ATOM 71 O ILE A 5 5.813 2.910 2.775 1.00 0.00 O ATOM 72 CB ILE A 5 6.901 4.067 -0.085 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.561 2.610 -0.361 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.133 4.450 -0.924 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.183 2.535 -1.022 1.00 0.00 C ATOM 0 H ILE A 5 8.251 2.375 1.279 1.00 0.00 H new ATOM 0 HA ILE A 5 7.581 5.257 1.609 1.00 0.00 H new ATOM 0 HB ILE A 5 6.048 4.696 -0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.315 2.164 -1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.564 2.040 0.568 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.904 4.328 -1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.398 5.489 -0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.970 3.805 -0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.932 1.493 -1.223 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.436 2.966 -0.356 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.198 3.092 -1.959 1.00 0.00 H new ATOM 87 N CYS A 6 5.127 4.965 2.277 1.00 0.00 N ATOM 88 CA CYS A 6 3.873 4.829 3.049 1.00 0.00 C ATOM 89 C CYS A 6 2.715 5.451 2.268 1.00 0.00 C ATOM 90 O CYS A 6 2.647 6.649 2.124 1.00 0.00 O ATOM 91 CB CYS A 6 4.060 5.598 4.356 1.00 0.00 C ATOM 92 SG CYS A 6 5.749 6.076 4.781 1.00 0.00 S ATOM 0 H CYS A 6 5.252 5.866 1.815 1.00 0.00 H new ATOM 0 HA CYS A 6 3.650 3.778 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.452 6.502 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.664 4.989 5.169 1.00 0.00 H new ATOM 97 N ARG A 7 1.816 4.628 1.790 1.00 0.00 N ATOM 98 CA ARG A 7 0.669 5.175 1.020 1.00 0.00 C ATOM 99 C ARG A 7 -0.509 5.535 1.921 1.00 0.00 C ATOM 100 O ARG A 7 -1.006 4.707 2.660 1.00 0.00 O ATOM 101 CB ARG A 7 0.212 4.092 0.031 1.00 0.00 C ATOM 102 CG ARG A 7 -0.785 4.701 -0.970 1.00 0.00 C ATOM 103 CD ARG A 7 -1.504 3.576 -1.725 1.00 0.00 C ATOM 104 NE ARG A 7 -0.698 2.326 -1.637 1.00 0.00 N ATOM 105 CZ ARG A 7 -1.213 1.204 -2.059 1.00 0.00 C ATOM 106 NH1 ARG A 7 -1.095 0.891 -3.321 1.00 0.00 N ATOM 107 NH2 ARG A 7 -1.830 0.432 -1.205 1.00 0.00 N ATOM 0 H ARG A 7 1.829 3.614 1.900 1.00 0.00 H new ATOM 0 HA ARG A 7 0.992 6.085 0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.072 3.682 -0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.254 3.266 0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.510 5.322 -0.445 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.261 5.348 -1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.495 3.414 -1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.647 3.857 -2.768 1.00 0.00 H new ATOM 0 HE ARG A 7 0.246 2.347 -1.251 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.607 1.520 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.491 0.018 -3.669 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.903 0.710 -0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.239 -0.449 -1.517 1.00 0.00 H new ATOM 121 N ASP A 8 -0.933 6.777 1.829 1.00 0.00 N ATOM 122 CA ASP A 8 -2.083 7.236 2.665 1.00 0.00 C ATOM 123 C ASP A 8 -3.321 7.455 1.799 1.00 0.00 C ATOM 124 O ASP A 8 -3.294 8.226 0.854 1.00 0.00 O ATOM 125 CB ASP A 8 -1.707 8.561 3.333 1.00 0.00 C ATOM 126 CG ASP A 8 -2.699 8.852 4.460 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.758 8.245 4.420 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.342 9.660 5.299 1.00 0.00 O ATOM 0 H ASP A 8 -0.533 7.485 1.214 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.305 6.475 3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.693 8.508 3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.722 9.369 2.601 1.00 0.00 H new ATOM 133 N GLU A 9 -4.390 6.773 2.140 1.00 0.00 N ATOM 134 CA GLU A 9 -5.644 6.916 1.357 1.00 0.00 C ATOM 135 C GLU A 9 -6.491 8.087 1.843 1.00 0.00 C ATOM 136 O GLU A 9 -7.534 8.369 1.286 1.00 0.00 O ATOM 137 CB GLU A 9 -6.456 5.627 1.532 1.00 0.00 C ATOM 138 CG GLU A 9 -6.918 5.517 2.991 1.00 0.00 C ATOM 139 CD GLU A 9 -7.470 4.113 3.243 1.00 0.00 C ATOM 140 OE1 GLU A 9 -6.666 3.271 3.607 1.00 0.00 O ATOM 141 OE2 GLU A 9 -8.667 3.960 3.058 1.00 0.00 O ATOM 0 H GLU A 9 -4.441 6.126 2.927 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.383 7.099 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.318 5.632 0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.850 4.762 1.264 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.085 5.719 3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.684 6.264 3.199 1.00 0.00 H new ATOM 148 N LYS A 10 -6.040 8.749 2.867 1.00 0.00 N ATOM 149 CA LYS A 10 -6.829 9.898 3.383 1.00 0.00 C ATOM 150 C LYS A 10 -6.516 11.145 2.586 1.00 0.00 C ATOM 151 O LYS A 10 -7.210 12.138 2.672 1.00 0.00 O ATOM 152 CB LYS A 10 -6.440 10.146 4.846 1.00 0.00 C ATOM 153 CG LYS A 10 -7.663 9.946 5.752 1.00 0.00 C ATOM 154 CD LYS A 10 -8.025 8.459 5.803 1.00 0.00 C ATOM 155 CE LYS A 10 -9.539 8.322 5.962 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.071 9.414 6.827 1.00 0.00 N ATOM 0 H LYS A 10 -5.172 8.549 3.364 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.891 9.670 3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.643 9.463 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.052 11.158 4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.449 10.313 6.756 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.507 10.524 5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.695 7.960 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.513 7.975 6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.019 8.358 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.779 7.353 6.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.941 9.092 7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.362 9.664 7.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.281 10.248 6.243 1.00 0.00 H new ATOM 170 N THR A 11 -5.469 11.068 1.825 1.00 0.00 N ATOM 171 CA THR A 11 -5.071 12.228 1.001 1.00 0.00 C ATOM 172 C THR A 11 -4.554 11.747 -0.337 1.00 0.00 C ATOM 173 O THR A 11 -4.388 12.520 -1.258 1.00 0.00 O ATOM 174 CB THR A 11 -3.953 12.986 1.725 1.00 0.00 C ATOM 175 OG1 THR A 11 -3.197 13.604 0.703 1.00 0.00 O ATOM 176 CG2 THR A 11 -2.972 12.012 2.394 1.00 0.00 C ATOM 0 H THR A 11 -4.870 10.247 1.739 1.00 0.00 H new ATOM 0 HA THR A 11 -5.930 12.880 0.845 1.00 0.00 H new ATOM 0 HB THR A 11 -4.385 13.659 2.465 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.460 14.111 1.103 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.188 12.575 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.506 11.399 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.524 11.369 1.636 1.00 0.00 H new ATOM 184 N GLN A 12 -4.301 10.467 -0.410 1.00 0.00 N ATOM 185 CA GLN A 12 -3.793 9.883 -1.666 1.00 0.00 C ATOM 186 C GLN A 12 -2.391 10.372 -1.915 1.00 0.00 C ATOM 187 O GLN A 12 -2.046 10.752 -3.017 1.00 0.00 O ATOM 188 CB GLN A 12 -4.695 10.313 -2.844 1.00 0.00 C ATOM 189 CG GLN A 12 -6.155 10.402 -2.379 1.00 0.00 C ATOM 190 CD GLN A 12 -7.066 9.882 -3.491 1.00 0.00 C ATOM 191 OE1 GLN A 12 -7.862 10.612 -4.050 1.00 0.00 O ATOM 192 NE2 GLN A 12 -6.983 8.629 -3.844 1.00 0.00 N ATOM 0 H GLN A 12 -4.428 9.805 0.355 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.796 8.796 -1.583 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.368 11.278 -3.230 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.607 9.597 -3.661 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.297 9.816 -1.471 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.410 11.433 -2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.318 8.011 -3.379 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.584 8.267 -4.585 1.00 0.00 H new ATOM 201 N MET A 13 -1.603 10.357 -0.871 1.00 0.00 N ATOM 202 CA MET A 13 -0.202 10.819 -0.999 1.00 0.00 C ATOM 203 C MET A 13 0.751 9.836 -0.341 1.00 0.00 C ATOM 204 O MET A 13 0.483 9.339 0.736 1.00 0.00 O ATOM 205 CB MET A 13 -0.077 12.179 -0.294 1.00 0.00 C ATOM 206 CG MET A 13 1.343 12.726 -0.487 1.00 0.00 C ATOM 207 SD MET A 13 1.503 14.435 -1.067 1.00 0.00 S ATOM 208 CE MET A 13 0.907 14.163 -2.756 1.00 0.00 C ATOM 0 H MET A 13 -1.875 10.044 0.061 1.00 0.00 H new ATOM 0 HA MET A 13 0.054 10.899 -2.055 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.806 12.880 -0.700 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.296 12.071 0.768 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.869 12.642 0.464 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.860 12.079 -1.196 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.437 14.826 -3.440 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.087 13.127 -3.043 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.162 14.372 -2.803 1.00 0.00 H new ATOM 218 N ILE A 14 1.851 9.574 -0.997 1.00 0.00 N ATOM 219 CA ILE A 14 2.831 8.627 -0.424 1.00 0.00 C ATOM 220 C ILE A 14 3.946 9.366 0.306 1.00 0.00 C ATOM 221 O ILE A 14 4.356 10.435 -0.102 1.00 0.00 O ATOM 222 CB ILE A 14 3.425 7.816 -1.569 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.286 7.266 -2.424 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.226 6.632 -0.981 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.821 6.186 -3.362 1.00 0.00 C ATOM 0 H ILE A 14 2.106 9.976 -1.899 1.00 0.00 H new ATOM 0 HA ILE A 14 2.331 7.980 0.296 1.00 0.00 H new ATOM 0 HB ILE A 14 4.079 8.444 -2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.506 6.852 -1.785 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.831 8.070 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.656 6.045 -1.793 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.026 7.013 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.562 6.002 -0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.005 5.796 -3.971 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.585 6.614 -4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.255 5.377 -2.775 1.00 0.00 H new ATOM 237 N TYR A 15 4.413 8.771 1.381 1.00 0.00 N ATOM 238 CA TYR A 15 5.504 9.406 2.172 1.00 0.00 C ATOM 239 C TYR A 15 6.673 8.446 2.347 1.00 0.00 C ATOM 240 O TYR A 15 6.566 7.283 2.040 1.00 0.00 O ATOM 241 CB TYR A 15 4.938 9.759 3.552 1.00 0.00 C ATOM 242 CG TYR A 15 3.689 10.622 3.368 1.00 0.00 C ATOM 243 CD1 TYR A 15 2.451 10.040 3.176 1.00 0.00 C ATOM 244 CD2 TYR A 15 3.785 11.997 3.383 1.00 0.00 C ATOM 245 CE1 TYR A 15 1.331 10.824 3.001 1.00 0.00 C ATOM 246 CE2 TYR A 15 2.666 12.780 3.208 1.00 0.00 C ATOM 247 CZ TYR A 15 1.430 12.199 3.017 1.00 0.00 C ATOM 248 OH TYR A 15 0.312 12.982 2.839 1.00 0.00 O ATOM 0 H TYR A 15 4.083 7.875 1.739 1.00 0.00 H new ATOM 0 HA TYR A 15 5.863 10.294 1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.691 8.851 4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.683 10.295 4.140 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.360 8.964 3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.747 12.465 3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.369 10.358 2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.757 13.856 3.220 1.00 0.00 H new ATOM 0 HH TYR A 15 0.529 13.733 2.249 1.00 0.00 H new ATOM 258 N GLN A 16 7.771 8.957 2.843 1.00 0.00 N ATOM 259 CA GLN A 16 8.958 8.089 3.045 1.00 0.00 C ATOM 260 C GLN A 16 8.923 7.406 4.403 1.00 0.00 C ATOM 261 O GLN A 16 7.978 7.542 5.152 1.00 0.00 O ATOM 262 CB GLN A 16 10.207 8.974 2.981 1.00 0.00 C ATOM 263 CG GLN A 16 10.300 9.622 1.599 1.00 0.00 C ATOM 264 CD GLN A 16 11.756 10.002 1.319 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.365 9.525 0.382 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.351 10.857 2.106 1.00 0.00 N ATOM 0 H GLN A 16 7.892 9.933 3.114 1.00 0.00 H new ATOM 0 HA GLN A 16 8.966 7.319 2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.162 9.742 3.753 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.099 8.378 3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.938 8.933 0.836 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.666 10.507 1.556 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.846 11.261 2.894 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.321 11.121 1.932 1.00 0.00 H new ATOM 275 N GLN A 17 9.972 6.690 4.695 1.00 0.00 N ATOM 276 CA GLN A 17 10.042 5.979 5.996 1.00 0.00 C ATOM 277 C GLN A 17 10.315 6.946 7.144 1.00 0.00 C ATOM 278 O GLN A 17 10.872 8.008 6.942 1.00 0.00 O ATOM 279 CB GLN A 17 11.190 4.961 5.933 1.00 0.00 C ATOM 280 CG GLN A 17 10.857 3.776 6.842 1.00 0.00 C ATOM 281 CD GLN A 17 12.016 2.778 6.820 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.171 3.153 6.788 1.00 0.00 O ATOM 283 NE2 GLN A 17 11.752 1.499 6.838 1.00 0.00 N ATOM 0 H GLN A 17 10.782 6.568 4.088 1.00 0.00 H new ATOM 0 HA GLN A 17 9.085 5.489 6.176 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.335 4.620 4.908 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.124 5.427 6.249 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.680 4.123 7.860 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.940 3.292 6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.784 1.178 6.865 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.514 0.821 6.825 1.00 0.00 H new ATOM 292 N HIS A 18 9.918 6.559 8.334 1.00 0.00 N ATOM 293 CA HIS A 18 10.146 7.441 9.510 1.00 0.00 C ATOM 294 C HIS A 18 9.841 8.891 9.171 1.00 0.00 C ATOM 295 O HIS A 18 10.543 9.788 9.595 1.00 0.00 O ATOM 296 CB HIS A 18 11.619 7.326 9.923 1.00 0.00 C ATOM 297 CG HIS A 18 11.955 5.858 10.190 1.00 0.00 C ATOM 298 ND1 HIS A 18 13.097 5.359 10.103 1.00 0.00 N ATOM 299 CD2 HIS A 18 11.128 4.815 10.563 1.00 0.00 C ATOM 300 CE1 HIS A 18 13.088 4.122 10.379 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.868 3.679 10.686 1.00 0.00 N ATOM 0 H HIS A 18 9.450 5.676 8.535 1.00 0.00 H new ATOM 0 HA HIS A 18 9.486 7.130 10.320 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.261 7.721 9.136 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.806 7.922 10.816 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.064 4.890 10.730 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.969 3.497 10.367 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.569 2.739 10.944 1.00 0.00 H new ATOM 309 N GLN A 19 8.797 9.089 8.409 1.00 0.00 N ATOM 310 CA GLN A 19 8.410 10.469 8.016 1.00 0.00 C ATOM 311 C GLN A 19 7.055 10.833 8.617 1.00 0.00 C ATOM 312 O GLN A 19 6.101 10.110 8.463 1.00 0.00 O ATOM 313 CB GLN A 19 8.304 10.504 6.478 1.00 0.00 C ATOM 314 CG GLN A 19 8.050 11.940 6.007 1.00 0.00 C ATOM 315 CD GLN A 19 8.877 12.201 4.746 1.00 0.00 C ATOM 316 OE1 GLN A 19 8.480 11.861 3.650 1.00 0.00 O ATOM 317 NE2 GLN A 19 10.031 12.798 4.858 1.00 0.00 N ATOM 0 H GLN A 19 8.197 8.350 8.043 1.00 0.00 H new ATOM 0 HA GLN A 19 9.152 11.181 8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.223 10.123 6.032 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.495 9.854 6.145 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.990 12.087 5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.323 12.647 6.790 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.369 13.086 5.776 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.595 12.977 4.027 1.00 0.00 H new ATOM 326 N SER A 20 7.004 11.940 9.313 1.00 0.00 N ATOM 327 CA SER A 20 5.723 12.360 9.927 1.00 0.00 C ATOM 328 C SER A 20 4.952 13.321 9.030 1.00 0.00 C ATOM 329 O SER A 20 5.497 14.280 8.522 1.00 0.00 O ATOM 330 CB SER A 20 6.040 13.071 11.245 1.00 0.00 C ATOM 331 OG SER A 20 7.335 13.615 11.044 1.00 0.00 O ATOM 0 H SER A 20 7.794 12.564 9.478 1.00 0.00 H new ATOM 0 HA SER A 20 5.106 11.475 10.082 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.310 13.851 11.463 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.026 12.377 12.085 1.00 0.00 H new ATOM 0 HG SER A 20 7.617 14.095 11.851 1.00 0.00 H new ATOM 337 N TRP A 21 3.688 13.038 8.858 1.00 0.00 N ATOM 338 CA TRP A 21 2.845 13.909 8.005 1.00 0.00 C ATOM 339 C TRP A 21 1.403 13.932 8.550 1.00 0.00 C ATOM 340 O TRP A 21 0.735 12.918 8.595 1.00 0.00 O ATOM 341 CB TRP A 21 2.892 13.371 6.550 1.00 0.00 C ATOM 342 CG TRP A 21 2.013 12.122 6.387 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.760 12.173 6.011 1.00 0.00 C ATOM 344 CD2 TRP A 21 2.419 10.871 6.523 1.00 0.00 C ATOM 345 NE1 TRP A 21 0.392 10.884 5.916 1.00 0.00 N ATOM 346 CE2 TRP A 21 1.391 9.992 6.223 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.655 10.366 6.879 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.593 8.632 6.278 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.858 8.993 6.933 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.827 8.130 6.631 1.00 0.00 C ATOM 0 H TRP A 21 3.208 12.240 9.274 1.00 0.00 H new ATOM 0 HA TRP A 21 3.219 14.933 8.014 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.556 14.147 5.862 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.921 13.131 6.282 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.159 13.050 5.821 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.546 10.593 5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.465 11.040 7.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.783 7.957 6.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.825 8.601 7.212 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.986 7.062 6.671 1.00 0.00 H new ATOM 361 N LEU A 22 0.960 15.111 8.952 1.00 0.00 N ATOM 362 CA LEU A 22 -0.427 15.255 9.509 1.00 0.00 C ATOM 363 C LEU A 22 -1.520 15.317 8.441 1.00 0.00 C ATOM 364 O LEU A 22 -1.359 15.921 7.399 1.00 0.00 O ATOM 365 CB LEU A 22 -0.489 16.581 10.300 1.00 0.00 C ATOM 366 CG LEU A 22 0.214 16.462 11.672 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.710 15.755 12.672 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.536 15.680 11.542 1.00 0.00 C ATOM 0 H LEU A 22 1.501 15.975 8.917 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.613 14.373 10.122 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.019 17.374 9.718 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.530 16.868 10.448 1.00 0.00 H new ATOM 0 HG LEU A 22 0.439 17.466 12.032 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.209 15.674 13.636 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.629 16.330 12.788 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.950 14.758 12.303 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.014 15.608 12.519 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.331 14.678 11.164 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.200 16.200 10.851 1.00 0.00 H new ATOM 380 N ARG A 23 -2.646 14.716 8.780 1.00 0.00 N ATOM 381 CA ARG A 23 -3.817 14.683 7.855 1.00 0.00 C ATOM 382 C ARG A 23 -4.989 15.466 8.499 1.00 0.00 C ATOM 383 O ARG A 23 -5.029 15.617 9.704 1.00 0.00 O ATOM 384 CB ARG A 23 -4.241 13.191 7.691 1.00 0.00 C ATOM 385 CG ARG A 23 -3.848 12.634 6.296 1.00 0.00 C ATOM 386 CD ARG A 23 -2.331 12.619 6.125 1.00 0.00 C ATOM 387 NE ARG A 23 -1.848 14.003 5.870 1.00 0.00 N ATOM 388 CZ ARG A 23 -2.079 14.577 4.716 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.256 15.090 4.481 1.00 0.00 N ATOM 390 NH2 ARG A 23 -1.118 14.634 3.839 1.00 0.00 N ATOM 0 H ARG A 23 -2.796 14.244 9.671 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.565 15.127 6.892 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.769 12.591 8.469 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.319 13.101 7.829 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.242 11.624 6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.300 13.245 5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.857 12.216 7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.054 11.967 5.297 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.336 14.505 6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.985 15.041 5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.447 15.540 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.205 14.236 4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.279 15.077 2.934 1.00 0.00 H new ATOM 404 N PRO A 24 -5.931 15.952 7.687 1.00 0.00 N ATOM 405 CA PRO A 24 -7.066 16.701 8.220 1.00 0.00 C ATOM 406 C PRO A 24 -7.808 15.901 9.281 1.00 0.00 C ATOM 407 O PRO A 24 -7.436 14.789 9.601 1.00 0.00 O ATOM 408 CB PRO A 24 -7.993 16.942 7.010 1.00 0.00 C ATOM 409 CG PRO A 24 -7.280 16.354 5.756 1.00 0.00 C ATOM 410 CD PRO A 24 -5.940 15.766 6.227 1.00 0.00 C ATOM 0 HA PRO A 24 -6.740 17.627 8.694 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.959 16.461 7.164 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.185 18.007 6.879 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.895 15.584 5.290 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.118 17.129 5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.858 14.712 5.964 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.099 16.278 5.759 1.00 0.00 H new ATOM 418 N VAL A 25 -8.844 16.485 9.808 1.00 0.00 N ATOM 419 CA VAL A 25 -9.628 15.786 10.848 1.00 0.00 C ATOM 420 C VAL A 25 -10.662 14.861 10.221 1.00 0.00 C ATOM 421 O VAL A 25 -10.967 14.967 9.049 1.00 0.00 O ATOM 422 CB VAL A 25 -10.361 16.849 11.700 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.515 18.128 11.765 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.715 17.183 11.067 1.00 0.00 C ATOM 0 H VAL A 25 -9.179 17.416 9.561 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.953 15.187 11.460 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.514 16.452 12.704 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.032 18.876 12.365 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.550 17.903 12.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.361 18.514 10.757 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.225 17.932 11.673 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.560 17.574 10.061 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.325 16.281 11.016 1.00 0.00 H new ATOM 434 N LEU A 26 -11.183 13.969 11.013 1.00 0.00 N ATOM 435 CA LEU A 26 -12.197 13.031 10.487 1.00 0.00 C ATOM 436 C LEU A 26 -13.552 13.720 10.379 1.00 0.00 C ATOM 437 O LEU A 26 -13.933 14.178 9.319 1.00 0.00 O ATOM 438 CB LEU A 26 -12.315 11.829 11.451 1.00 0.00 C ATOM 439 CG LEU A 26 -12.181 12.297 12.911 1.00 0.00 C ATOM 440 CD1 LEU A 26 -13.258 11.611 13.756 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.802 11.899 13.441 1.00 0.00 C ATOM 0 H LEU A 26 -10.948 13.853 11.999 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.892 12.694 9.496 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.275 11.333 11.308 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.541 11.096 11.225 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.300 13.379 12.965 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.170 11.937 14.792 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.244 11.877 13.374 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.128 10.530 13.704 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.701 12.228 14.475 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.692 10.816 13.392 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.029 12.370 12.833 1.00 0.00 H new ATOM 453 N ARG A 27 -14.252 13.784 11.483 1.00 0.00 N ATOM 454 CA ARG A 27 -15.586 14.438 11.481 1.00 0.00 C ATOM 455 C ARG A 27 -15.703 15.394 12.654 1.00 0.00 C ATOM 456 O ARG A 27 -16.614 16.195 12.720 1.00 0.00 O ATOM 457 CB ARG A 27 -16.660 13.349 11.624 1.00 0.00 C ATOM 458 CG ARG A 27 -16.589 12.414 10.414 1.00 0.00 C ATOM 459 CD ARG A 27 -18.009 12.112 9.922 1.00 0.00 C ATOM 460 NE ARG A 27 -18.684 13.392 9.564 1.00 0.00 N ATOM 461 CZ ARG A 27 -18.627 13.826 8.334 1.00 0.00 C ATOM 462 NH1 ARG A 27 -17.501 14.311 7.886 1.00 0.00 N ATOM 463 NH2 ARG A 27 -19.700 13.759 7.592 1.00 0.00 N ATOM 0 H ARG A 27 -13.953 13.410 12.384 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.716 14.994 10.552 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.504 12.786 12.544 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.649 13.803 11.691 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.006 12.876 9.617 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.081 11.488 10.685 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.974 11.450 9.056 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.573 11.593 10.697 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.186 13.924 10.274 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -16.683 14.347 8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -17.439 14.654 6.928 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.562 13.373 7.976 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.675 14.093 6.629 1.00 0.00 H new ATOM 477 N SER A 28 -14.771 15.290 13.562 1.00 0.00 N ATOM 478 CA SER A 28 -14.798 16.176 14.740 1.00 0.00 C ATOM 479 C SER A 28 -13.877 17.374 14.533 1.00 0.00 C ATOM 480 O SER A 28 -14.125 18.210 13.688 1.00 0.00 O ATOM 481 CB SER A 28 -14.306 15.372 15.951 1.00 0.00 C ATOM 482 OG SER A 28 -15.392 14.510 16.259 1.00 0.00 O ATOM 0 H SER A 28 -13.996 14.627 13.531 1.00 0.00 H new ATOM 0 HA SER A 28 -15.813 16.541 14.897 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.404 14.808 15.715 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.064 16.024 16.790 1.00 0.00 H new ATOM 0 HG SER A 28 -15.158 13.952 17.030 1.00 0.00 H new ATOM 488 N ASN A 29 -12.828 17.431 15.307 1.00 0.00 N ATOM 489 CA ASN A 29 -11.882 18.564 15.170 1.00 0.00 C ATOM 490 C ASN A 29 -10.465 18.139 15.556 1.00 0.00 C ATOM 491 O ASN A 29 -9.631 18.965 15.870 1.00 0.00 O ATOM 492 CB ASN A 29 -12.342 19.681 16.122 1.00 0.00 C ATOM 493 CG ASN A 29 -13.339 20.591 15.400 1.00 0.00 C ATOM 494 OD1 ASN A 29 -14.398 20.166 14.986 1.00 0.00 O ATOM 495 ND2 ASN A 29 -13.039 21.850 15.230 1.00 0.00 N ATOM 0 H ASN A 29 -12.589 16.745 16.023 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.871 18.904 14.134 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.805 19.249 17.009 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.483 20.261 16.460 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.693 22.470 14.752 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.151 22.214 15.575 1.00 0.00 H new ATOM 502 N ARG A 30 -10.214 16.858 15.521 1.00 0.00 N ATOM 503 CA ARG A 30 -8.863 16.372 15.883 1.00 0.00 C ATOM 504 C ARG A 30 -7.944 16.323 14.668 1.00 0.00 C ATOM 505 O ARG A 30 -8.380 16.487 13.559 1.00 0.00 O ATOM 506 CB ARG A 30 -9.012 14.963 16.442 1.00 0.00 C ATOM 507 CG ARG A 30 -10.071 14.979 17.536 1.00 0.00 C ATOM 508 CD ARG A 30 -9.747 13.896 18.554 1.00 0.00 C ATOM 509 NE ARG A 30 -10.996 13.519 19.275 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.916 12.838 20.385 1.00 0.00 C ATOM 511 NH1 ARG A 30 -10.568 11.581 20.331 1.00 0.00 N ATOM 512 NH2 ARG A 30 -11.191 13.434 21.513 1.00 0.00 N ATOM 0 H ARG A 30 -10.885 16.136 15.259 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.423 17.052 16.612 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.298 14.271 15.650 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.061 14.613 16.843 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.098 15.955 18.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.058 14.809 17.107 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.323 13.025 18.055 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.998 14.255 19.260 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.906 13.791 18.903 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.364 11.147 19.431 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.500 11.033 21.189 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.463 14.417 21.517 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.134 12.917 22.390 1.00 0.00 H new ATOM 526 N VAL A 31 -6.684 16.086 14.917 1.00 0.00 N ATOM 527 CA VAL A 31 -5.699 16.018 13.792 1.00 0.00 C ATOM 528 C VAL A 31 -5.149 14.609 13.655 1.00 0.00 C ATOM 529 O VAL A 31 -4.832 13.968 14.637 1.00 0.00 O ATOM 530 CB VAL A 31 -4.538 16.980 14.108 1.00 0.00 C ATOM 531 CG1 VAL A 31 -4.846 18.353 13.508 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.394 17.116 15.625 1.00 0.00 C ATOM 0 H VAL A 31 -6.292 15.937 15.847 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.191 16.295 12.860 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.612 16.591 13.684 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.028 19.038 13.729 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.961 18.261 12.428 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.769 18.740 13.939 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.573 17.796 15.853 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.319 17.511 16.044 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.187 16.138 16.060 1.00 0.00 H new ATOM 542 N GLU A 32 -5.042 14.143 12.437 1.00 0.00 N ATOM 543 CA GLU A 32 -4.514 12.774 12.242 1.00 0.00 C ATOM 544 C GLU A 32 -3.003 12.778 12.092 1.00 0.00 C ATOM 545 O GLU A 32 -2.469 13.240 11.106 1.00 0.00 O ATOM 546 CB GLU A 32 -5.123 12.188 10.968 1.00 0.00 C ATOM 547 CG GLU A 32 -6.485 11.571 11.296 1.00 0.00 C ATOM 548 CD GLU A 32 -7.081 10.962 10.026 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.659 11.732 9.276 1.00 0.00 O ATOM 550 OE2 GLU A 32 -6.923 9.763 9.876 1.00 0.00 O ATOM 0 H GLU A 32 -5.294 14.647 11.587 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.776 12.179 13.117 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.236 12.967 10.214 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.460 11.432 10.549 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.375 10.805 12.064 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.155 12.331 11.698 1.00 0.00 H new ATOM 557 N TYR A 33 -2.349 12.258 13.079 1.00 0.00 N ATOM 558 CA TYR A 33 -0.876 12.206 13.040 1.00 0.00 C ATOM 559 C TYR A 33 -0.450 10.878 12.452 1.00 0.00 C ATOM 560 O TYR A 33 -0.489 9.881 13.127 1.00 0.00 O ATOM 561 CB TYR A 33 -0.376 12.304 14.494 1.00 0.00 C ATOM 562 CG TYR A 33 1.010 12.952 14.545 1.00 0.00 C ATOM 563 CD1 TYR A 33 2.076 12.382 13.886 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.214 14.111 15.271 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.326 12.960 13.948 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.461 14.688 15.333 1.00 0.00 C ATOM 567 CZ TYR A 33 3.528 14.120 14.671 1.00 0.00 C ATOM 568 OH TYR A 33 4.777 14.707 14.723 1.00 0.00 O ATOM 0 H TYR A 33 -2.776 11.864 13.917 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.467 13.015 12.435 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.079 12.889 15.087 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.335 11.309 14.938 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.932 11.476 13.317 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.387 14.567 15.794 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.154 12.502 13.427 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.605 15.593 15.905 1.00 0.00 H new ATOM 0 HH TYR A 33 4.736 15.516 15.275 1.00 0.00 H new ATOM 578 N CYS A 34 -0.053 10.886 11.197 1.00 0.00 N ATOM 579 CA CYS A 34 0.375 9.604 10.559 1.00 0.00 C ATOM 580 C CYS A 34 1.844 9.606 10.167 1.00 0.00 C ATOM 581 O CYS A 34 2.248 10.298 9.253 1.00 0.00 O ATOM 582 CB CYS A 34 -0.467 9.389 9.289 1.00 0.00 C ATOM 583 SG CYS A 34 -1.894 8.272 9.408 1.00 0.00 S ATOM 0 H CYS A 34 -0.009 11.711 10.600 1.00 0.00 H new ATOM 0 HA CYS A 34 0.228 8.806 11.287 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.828 10.362 8.956 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.193 9.010 8.508 1.00 0.00 H new ATOM 588 N TRP A 35 2.615 8.817 10.882 1.00 0.00 N ATOM 589 CA TRP A 35 4.067 8.725 10.594 1.00 0.00 C ATOM 590 C TRP A 35 4.441 7.284 10.243 1.00 0.00 C ATOM 591 O TRP A 35 3.895 6.350 10.789 1.00 0.00 O ATOM 592 CB TRP A 35 4.851 9.164 11.841 1.00 0.00 C ATOM 593 CG TRP A 35 5.392 7.926 12.557 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.520 7.345 12.225 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.821 7.314 13.579 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.633 6.330 13.091 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.595 6.241 13.995 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.637 7.592 14.246 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.196 5.464 15.063 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.242 6.810 15.317 1.00 0.00 C ATOM 601 CH2 TRP A 35 4.022 5.748 15.723 1.00 0.00 C ATOM 0 H TRP A 35 2.291 8.234 11.654 1.00 0.00 H new ATOM 0 HA TRP A 35 4.311 9.371 9.751 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.672 9.822 11.556 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.205 9.732 12.510 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.202 7.622 11.434 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.418 5.679 13.083 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.022 8.421 13.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.806 4.632 15.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.321 7.032 15.836 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.712 5.139 16.559 1.00 0.00 H new ATOM 612 N CYS A 36 5.376 7.139 9.345 1.00 0.00 N ATOM 613 CA CYS A 36 5.814 5.771 8.925 1.00 0.00 C ATOM 614 C CYS A 36 6.701 5.091 9.968 1.00 0.00 C ATOM 615 O CYS A 36 7.649 5.670 10.445 1.00 0.00 O ATOM 616 CB CYS A 36 6.623 5.937 7.649 1.00 0.00 C ATOM 617 SG CYS A 36 6.265 4.822 6.277 1.00 0.00 S ATOM 0 H CYS A 36 5.859 7.908 8.881 1.00 0.00 H new ATOM 0 HA CYS A 36 4.930 5.147 8.792 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.485 6.959 7.295 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.677 5.827 7.904 1.00 0.00 H new ATOM 622 N ASN A 37 6.391 3.847 10.275 1.00 0.00 N ATOM 623 CA ASN A 37 7.212 3.110 11.288 1.00 0.00 C ATOM 624 C ASN A 37 7.604 1.728 10.782 1.00 0.00 C ATOM 625 O ASN A 37 8.207 0.955 11.498 1.00 0.00 O ATOM 626 CB ASN A 37 6.375 2.937 12.563 1.00 0.00 C ATOM 627 CG ASN A 37 7.188 2.158 13.599 1.00 0.00 C ATOM 628 OD1 ASN A 37 6.794 1.101 14.046 1.00 0.00 O ATOM 629 ND2 ASN A 37 8.328 2.646 14.006 1.00 0.00 N ATOM 0 H ASN A 37 5.616 3.320 9.872 1.00 0.00 H new ATOM 0 HA ASN A 37 8.119 3.683 11.481 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.094 3.911 12.962 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.450 2.407 12.336 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.882 2.139 14.696 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.665 3.534 13.634 1.00 0.00 H new ATOM 636 N SER A 38 7.258 1.438 9.561 1.00 0.00 N ATOM 637 CA SER A 38 7.610 0.107 9.009 1.00 0.00 C ATOM 638 C SER A 38 7.230 0.008 7.540 1.00 0.00 C ATOM 639 O SER A 38 7.767 -0.807 6.815 1.00 0.00 O ATOM 640 CB SER A 38 6.831 -0.959 9.791 1.00 0.00 C ATOM 641 OG SER A 38 6.130 -1.682 8.790 1.00 0.00 O ATOM 0 H SER A 38 6.752 2.058 8.929 1.00 0.00 H new ATOM 0 HA SER A 38 8.686 -0.042 9.100 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.501 -1.608 10.355 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.147 -0.506 10.508 1.00 0.00 H new ATOM 0 HG SER A 38 5.601 -2.393 9.209 1.00 0.00 H new ATOM 647 N GLY A 39 6.308 0.842 7.128 1.00 0.00 N ATOM 648 CA GLY A 39 5.867 0.821 5.700 1.00 0.00 C ATOM 649 C GLY A 39 4.347 0.687 5.620 1.00 0.00 C ATOM 650 O GLY A 39 3.797 0.491 4.554 1.00 0.00 O ATOM 0 H GLY A 39 5.843 1.534 7.716 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.186 1.735 5.200 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.341 -0.010 5.177 1.00 0.00 H new ATOM 654 N ARG A 40 3.703 0.799 6.758 1.00 0.00 N ATOM 655 CA ARG A 40 2.218 0.684 6.788 1.00 0.00 C ATOM 656 C ARG A 40 1.604 1.976 7.291 1.00 0.00 C ATOM 657 O ARG A 40 0.401 2.098 7.404 1.00 0.00 O ATOM 658 CB ARG A 40 1.832 -0.455 7.750 1.00 0.00 C ATOM 659 CG ARG A 40 2.530 -0.243 9.100 1.00 0.00 C ATOM 660 CD ARG A 40 1.981 -1.254 10.107 1.00 0.00 C ATOM 661 NE ARG A 40 3.122 -1.912 10.800 1.00 0.00 N ATOM 662 CZ ARG A 40 2.882 -2.822 11.702 1.00 0.00 C ATOM 663 NH1 ARG A 40 2.090 -2.528 12.697 1.00 0.00 N ATOM 664 NH2 ARG A 40 3.439 -3.994 11.579 1.00 0.00 N ATOM 0 H ARG A 40 4.144 0.965 7.663 1.00 0.00 H new ATOM 0 HA ARG A 40 1.851 0.480 5.782 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.751 -0.479 7.887 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.121 -1.417 7.326 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.607 -0.367 8.991 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.361 0.773 9.456 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.338 -0.754 10.831 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.369 -1.999 9.598 1.00 0.00 H new ATOM 0 HE ARG A 40 4.082 -1.654 10.572 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.671 -1.600 12.759 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.890 -3.226 13.413 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.051 -4.187 10.786 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.263 -4.718 12.275 1.00 0.00 H new ATOM 678 N ALA A 41 2.450 2.921 7.582 1.00 0.00 N ATOM 679 CA ALA A 41 1.956 4.219 8.080 1.00 0.00 C ATOM 680 C ALA A 41 1.451 4.096 9.510 1.00 0.00 C ATOM 681 O ALA A 41 0.347 3.645 9.749 1.00 0.00 O ATOM 682 CB ALA A 41 0.800 4.692 7.179 1.00 0.00 C ATOM 0 H ALA A 41 3.463 2.845 7.494 1.00 0.00 H new ATOM 0 HA ALA A 41 2.777 4.936 8.061 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.427 5.651 7.539 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.158 4.803 6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.005 3.958 7.204 1.00 0.00 H new ATOM 688 N GLN A 42 2.272 4.489 10.443 1.00 0.00 N ATOM 689 CA GLN A 42 1.852 4.405 11.851 1.00 0.00 C ATOM 690 C GLN A 42 1.158 5.694 12.191 1.00 0.00 C ATOM 691 O GLN A 42 1.562 6.727 11.719 1.00 0.00 O ATOM 692 CB GLN A 42 3.111 4.257 12.715 1.00 0.00 C ATOM 693 CG GLN A 42 2.986 3.015 13.605 1.00 0.00 C ATOM 694 CD GLN A 42 1.915 3.258 14.667 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.872 3.816 14.397 1.00 0.00 O ATOM 696 NE2 GLN A 42 2.131 2.854 15.889 1.00 0.00 N ATOM 0 H GLN A 42 3.208 4.861 10.284 1.00 0.00 H new ATOM 0 HA GLN A 42 1.186 3.559 12.024 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.992 4.173 12.079 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.247 5.146 13.332 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.725 2.146 13.001 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.942 2.797 14.080 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.005 2.384 16.124 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.425 3.008 16.609 1.00 0.00 H new ATOM 705 N CYS A 43 0.114 5.646 12.979 1.00 0.00 N ATOM 706 CA CYS A 43 -0.554 6.930 13.295 1.00 0.00 C ATOM 707 C CYS A 43 -1.238 6.969 14.649 1.00 0.00 C ATOM 708 O CYS A 43 -1.418 5.968 15.313 1.00 0.00 O ATOM 709 CB CYS A 43 -1.624 7.179 12.217 1.00 0.00 C ATOM 710 SG CYS A 43 -1.232 6.709 10.511 1.00 0.00 S ATOM 0 H CYS A 43 -0.287 4.808 13.399 1.00 0.00 H new ATOM 0 HA CYS A 43 0.225 7.692 13.319 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.527 6.645 12.512 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.865 8.242 12.224 1.00 0.00 H new ATOM 715 N HIS A 44 -1.607 8.173 15.010 1.00 0.00 N ATOM 716 CA HIS A 44 -2.293 8.419 16.295 1.00 0.00 C ATOM 717 C HIS A 44 -3.101 9.691 16.158 1.00 0.00 C ATOM 718 O HIS A 44 -3.142 10.272 15.091 1.00 0.00 O ATOM 719 CB HIS A 44 -1.256 8.568 17.439 1.00 0.00 C ATOM 720 CG HIS A 44 -0.137 9.523 17.040 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.841 9.221 16.322 1.00 0.00 N ATOM 722 CD2 HIS A 44 0.068 10.836 17.410 1.00 0.00 C ATOM 723 CE1 HIS A 44 1.643 10.194 16.198 1.00 0.00 C ATOM 724 NE2 HIS A 44 1.234 11.278 16.860 1.00 0.00 N ATOM 0 H HIS A 44 -1.453 9.009 14.447 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.945 7.580 16.538 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.751 8.937 18.338 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.836 7.592 17.684 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.590 11.420 18.036 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.555 10.151 15.621 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.676 12.194 16.935 1.00 0.00 H new ATOM 732 N SER A 45 -3.733 10.116 17.207 1.00 0.00 N ATOM 733 CA SER A 45 -4.534 11.364 17.087 1.00 0.00 C ATOM 734 C SER A 45 -4.594 12.150 18.383 1.00 0.00 C ATOM 735 O SER A 45 -5.028 11.653 19.403 1.00 0.00 O ATOM 736 CB SER A 45 -5.965 10.978 16.685 1.00 0.00 C ATOM 737 OG SER A 45 -6.699 12.190 16.804 1.00 0.00 O ATOM 0 H SER A 45 -3.734 9.669 18.124 1.00 0.00 H new ATOM 0 HA SER A 45 -4.054 11.998 16.341 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.002 10.588 15.668 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.367 10.203 17.338 1.00 0.00 H new ATOM 0 HG SER A 45 -7.635 12.031 16.561 1.00 0.00 H new ATOM 743 N VAL A 46 -4.148 13.377 18.304 1.00 0.00 N ATOM 744 CA VAL A 46 -4.153 14.257 19.491 1.00 0.00 C ATOM 745 C VAL A 46 -5.164 15.409 19.253 1.00 0.00 C ATOM 746 O VAL A 46 -4.980 16.181 18.337 1.00 0.00 O ATOM 747 CB VAL A 46 -2.750 14.871 19.630 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.574 15.408 21.050 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.698 13.793 19.365 1.00 0.00 C ATOM 0 H VAL A 46 -3.778 13.804 17.454 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.425 13.694 20.384 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.632 15.683 18.912 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.581 15.844 21.153 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.328 16.171 21.247 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.688 14.592 21.764 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.702 14.225 19.463 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.815 12.985 20.087 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.826 13.400 18.356 1.00 0.00 H new ATOM 759 N PRO A 47 -6.221 15.528 20.070 1.00 0.00 N ATOM 760 CA PRO A 47 -7.182 16.603 19.859 1.00 0.00 C ATOM 761 C PRO A 47 -6.506 17.964 19.895 1.00 0.00 C ATOM 762 O PRO A 47 -5.320 18.066 20.137 1.00 0.00 O ATOM 763 CB PRO A 47 -8.192 16.483 21.011 1.00 0.00 C ATOM 764 CG PRO A 47 -7.789 15.233 21.852 1.00 0.00 C ATOM 765 CD PRO A 47 -6.503 14.660 21.231 1.00 0.00 C ATOM 0 HA PRO A 47 -7.658 16.518 18.882 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.180 17.382 21.628 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -9.205 16.376 20.624 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.624 15.508 22.894 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.586 14.489 21.841 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.679 14.675 21.945 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.640 13.623 20.925 1.00 0.00 H new