USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -140:sc= -2.26! USER MOD Set 1.2: A 39 CYS SG : rot 103:sc= -0.341 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -9.8! C(o=-19!,f=-17!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.21! C(o=-19!,f=-17!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -111:sc= -1.36 (180deg=-3.23!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 123:sc= 0.451 USER MOD Single : A 40 THR OG1 : rot -60:sc= 1.13 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -3.61! K(o=-3.6!,f=-1.8) USER MOD Single : A 55 THR OG1 : rot 9:sc= -0.592 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.420 7.522 5.906 1.00 0.00 N ATOM 93 CA ILE A 20 -4.950 7.317 5.873 1.00 0.00 C ATOM 94 C ILE A 20 -4.545 6.852 4.469 1.00 0.00 C ATOM 95 O ILE A 20 -3.411 7.001 4.058 1.00 0.00 O ATOM 96 CB ILE A 20 -4.574 6.259 6.921 1.00 0.00 C ATOM 97 CG1 ILE A 20 -4.384 6.942 8.277 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.274 5.553 6.528 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.676 7.647 8.683 1.00 0.00 C ATOM 0 HA ILE A 20 -4.427 8.245 6.102 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.373 5.520 6.979 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.108 6.205 9.031 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.567 7.662 8.221 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.023 4.807 7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.403 5.064 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.469 6.285 6.460 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.538 8.132 9.649 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.933 8.396 7.934 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.482 6.916 8.756 1.00 0.00 H new ATOM 111 N ASP A 21 -5.464 6.291 3.733 1.00 0.00 N ATOM 112 CA ASP A 21 -5.136 5.819 2.361 1.00 0.00 C ATOM 113 C ASP A 21 -5.300 6.975 1.373 1.00 0.00 C ATOM 114 O ASP A 21 -4.853 6.908 0.245 1.00 0.00 O ATOM 115 CB ASP A 21 -6.080 4.680 1.973 1.00 0.00 C ATOM 116 CG ASP A 21 -5.345 3.344 2.091 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.872 3.043 3.174 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.267 2.644 1.094 1.00 0.00 O ATOM 0 H ASP A 21 -6.430 6.139 4.024 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.107 5.461 2.336 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.956 4.683 2.621 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.437 4.821 0.953 1.00 0.00 H new ATOM 123 N LYS A 22 -5.941 8.035 1.785 1.00 0.00 N ATOM 124 CA LYS A 22 -6.135 9.191 0.867 1.00 0.00 C ATOM 125 C LYS A 22 -4.863 10.040 0.838 1.00 0.00 C ATOM 126 O LYS A 22 -4.789 11.039 0.148 1.00 0.00 O ATOM 127 CB LYS A 22 -7.307 10.045 1.359 1.00 0.00 C ATOM 128 CG LYS A 22 -7.817 10.920 0.213 1.00 0.00 C ATOM 129 CD LYS A 22 -8.617 12.093 0.781 1.00 0.00 C ATOM 130 CE LYS A 22 -9.876 11.568 1.475 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.960 11.387 0.468 1.00 0.00 N ATOM 0 H LYS A 22 -6.338 8.149 2.717 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.350 8.824 -0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.109 9.404 1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.990 10.669 2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.978 11.290 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.442 10.331 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.006 12.654 1.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.891 12.781 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.663 10.621 1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.196 12.267 2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.816 11.030 0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.169 12.300 0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.653 10.705 -0.254 1.00 0.00 H new ATOM 145 N TYR A 23 -3.858 9.656 1.579 1.00 0.00 N ATOM 146 CA TYR A 23 -2.599 10.450 1.587 1.00 0.00 C ATOM 147 C TYR A 23 -1.398 9.505 1.553 1.00 0.00 C ATOM 148 O TYR A 23 -0.421 9.750 0.875 1.00 0.00 O ATOM 149 CB TYR A 23 -2.541 11.303 2.855 1.00 0.00 C ATOM 150 CG TYR A 23 -3.682 12.293 2.848 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.822 13.194 1.786 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.600 12.310 3.906 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.880 14.111 1.779 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.657 13.228 3.899 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.797 14.128 2.836 1.00 0.00 C ATOM 156 OH TYR A 23 -6.840 15.032 2.830 1.00 0.00 O ATOM 0 H TYR A 23 -3.856 8.829 2.177 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.575 11.099 0.711 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.603 10.666 3.738 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.588 11.830 2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.113 13.182 0.971 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.492 11.616 4.726 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.988 14.805 0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.365 13.242 4.714 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.384 14.909 3.636 1.00 0.00 H new ATOM 166 N VAL A 24 -1.459 8.427 2.280 1.00 0.00 N ATOM 167 CA VAL A 24 -0.316 7.472 2.287 1.00 0.00 C ATOM 168 C VAL A 24 0.101 7.162 0.845 1.00 0.00 C ATOM 169 O VAL A 24 -0.535 6.392 0.154 1.00 0.00 O ATOM 170 CB VAL A 24 -0.733 6.179 2.996 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.790 5.449 2.164 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.490 5.277 3.169 1.00 0.00 C ATOM 0 H VAL A 24 -2.249 8.165 2.869 1.00 0.00 H new ATOM 0 HA VAL A 24 0.526 7.916 2.817 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.150 6.423 3.973 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.083 4.531 2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.663 6.090 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.378 5.206 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.195 4.357 3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.907 5.037 2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.241 5.793 3.767 1.00 0.00 H new ATOM 182 N LYS A 25 1.168 7.759 0.385 1.00 0.00 N ATOM 183 CA LYS A 25 1.619 7.496 -1.012 1.00 0.00 C ATOM 184 C LYS A 25 2.631 6.348 -1.012 1.00 0.00 C ATOM 185 O LYS A 25 3.825 6.561 -0.922 1.00 0.00 O ATOM 186 CB LYS A 25 2.272 8.755 -1.585 1.00 0.00 C ATOM 187 CG LYS A 25 2.732 8.482 -3.020 1.00 0.00 C ATOM 188 CD LYS A 25 1.786 9.177 -4.001 1.00 0.00 C ATOM 189 CE LYS A 25 2.587 10.110 -4.912 1.00 0.00 C ATOM 190 NZ LYS A 25 2.022 10.065 -6.290 1.00 0.00 N ATOM 0 H LYS A 25 1.744 8.414 0.913 1.00 0.00 H new ATOM 0 HA LYS A 25 0.761 7.224 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.564 9.584 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.122 9.050 -0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.750 8.844 -3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.746 7.409 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.256 8.435 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.032 9.744 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.553 11.129 -4.527 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.635 9.810 -4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.566 10.699 -6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.076 9.093 -6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.028 10.372 -6.268 1.00 0.00 H new ATOM 204 N GLU A 26 2.165 5.135 -1.115 1.00 0.00 N ATOM 205 CA GLU A 26 3.098 3.974 -1.122 1.00 0.00 C ATOM 206 C GLU A 26 3.741 3.847 -2.504 1.00 0.00 C ATOM 207 O GLU A 26 3.062 3.770 -3.509 1.00 0.00 O ATOM 208 CB GLU A 26 2.320 2.696 -0.801 1.00 0.00 C ATOM 209 CG GLU A 26 1.046 2.650 -1.646 1.00 0.00 C ATOM 210 CD GLU A 26 -0.169 2.891 -0.749 1.00 0.00 C ATOM 211 OE1 GLU A 26 -0.125 2.476 0.398 1.00 0.00 O ATOM 212 OE2 GLU A 26 -1.122 3.487 -1.223 1.00 0.00 O ATOM 0 H GLU A 26 1.176 4.897 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 26 3.875 4.125 -0.373 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.937 1.821 -1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.068 2.668 0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.089 3.407 -2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.960 1.683 -2.141 1.00 0.00 H new ATOM 219 N MET A 27 5.045 3.825 -2.567 1.00 0.00 N ATOM 220 CA MET A 27 5.722 3.706 -3.889 1.00 0.00 C ATOM 221 C MET A 27 6.297 2.292 -4.045 1.00 0.00 C ATOM 222 O MET A 27 6.913 1.772 -3.130 1.00 0.00 O ATOM 223 CB MET A 27 6.854 4.730 -3.974 1.00 0.00 C ATOM 224 CG MET A 27 6.684 5.574 -5.238 1.00 0.00 C ATOM 225 SD MET A 27 5.152 6.532 -5.122 1.00 0.00 S ATOM 226 CE MET A 27 5.910 8.121 -4.707 1.00 0.00 C ATOM 0 H MET A 27 5.669 3.884 -1.762 1.00 0.00 H new ATOM 0 HA MET A 27 5.001 3.893 -4.685 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.846 5.371 -3.092 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.818 4.222 -3.990 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.536 6.243 -5.359 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.657 4.930 -6.117 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.666 8.383 -3.677 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.992 8.048 -4.816 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.529 8.892 -5.377 1.00 0.00 H new ATOM 236 N PRO A 28 6.087 1.713 -5.205 1.00 0.00 N ATOM 237 CA PRO A 28 6.574 0.357 -5.509 1.00 0.00 C ATOM 238 C PRO A 28 8.090 0.376 -5.682 1.00 0.00 C ATOM 239 O PRO A 28 8.731 -0.653 -5.753 1.00 0.00 O ATOM 240 CB PRO A 28 5.855 -0.007 -6.812 1.00 0.00 C ATOM 241 CG PRO A 28 5.437 1.330 -7.464 1.00 0.00 C ATOM 242 CD PRO A 28 5.371 2.364 -6.324 1.00 0.00 C ATOM 0 HA PRO A 28 6.373 -0.368 -4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.511 -0.574 -7.473 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.984 -0.632 -6.614 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.157 1.634 -8.224 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.471 1.236 -7.960 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.846 3.303 -6.609 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.340 2.597 -6.056 1.00 0.00 H new ATOM 250 N ASP A 29 8.669 1.543 -5.722 1.00 0.00 N ATOM 251 CA ASP A 29 10.143 1.631 -5.857 1.00 0.00 C ATOM 252 C ASP A 29 10.750 1.665 -4.454 1.00 0.00 C ATOM 253 O ASP A 29 11.880 2.066 -4.266 1.00 0.00 O ATOM 254 CB ASP A 29 10.523 2.903 -6.623 1.00 0.00 C ATOM 255 CG ASP A 29 9.784 4.104 -6.034 1.00 0.00 C ATOM 256 OD1 ASP A 29 8.617 4.272 -6.349 1.00 0.00 O ATOM 257 OD2 ASP A 29 10.399 4.841 -5.282 1.00 0.00 O ATOM 0 H ASP A 29 8.183 2.438 -5.667 1.00 0.00 H new ATOM 0 HA ASP A 29 10.522 0.771 -6.409 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.600 3.064 -6.567 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.272 2.792 -7.678 1.00 0.00 H new ATOM 262 N LYS A 30 9.990 1.244 -3.469 1.00 0.00 N ATOM 263 CA LYS A 30 10.478 1.232 -2.065 1.00 0.00 C ATOM 264 C LYS A 30 10.487 2.656 -1.513 1.00 0.00 C ATOM 265 O LYS A 30 11.515 3.181 -1.135 1.00 0.00 O ATOM 266 CB LYS A 30 11.886 0.643 -2.013 1.00 0.00 C ATOM 267 CG LYS A 30 11.886 -0.739 -2.670 1.00 0.00 C ATOM 268 CD LYS A 30 13.293 -1.064 -3.179 1.00 0.00 C ATOM 269 CE LYS A 30 13.402 -2.565 -3.453 1.00 0.00 C ATOM 270 NZ LYS A 30 14.043 -3.236 -2.287 1.00 0.00 N ATOM 0 H LYS A 30 9.036 0.904 -3.589 1.00 0.00 H new ATOM 0 HA LYS A 30 9.814 0.618 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.586 1.302 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.221 0.566 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.564 -1.494 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.175 -0.760 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.501 -0.501 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.037 -0.763 -2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.412 -2.986 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.989 -2.740 -4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.118 -4.257 -2.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.993 -2.841 -2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.466 -3.080 -1.436 1.00 0.00 H new ATOM 284 N THR A 31 9.343 3.285 -1.461 1.00 0.00 N ATOM 285 CA THR A 31 9.286 4.672 -0.929 1.00 0.00 C ATOM 286 C THR A 31 7.926 4.921 -0.274 1.00 0.00 C ATOM 287 O THR A 31 7.067 4.062 -0.247 1.00 0.00 O ATOM 288 CB THR A 31 9.491 5.666 -2.068 1.00 0.00 C ATOM 289 OG1 THR A 31 10.444 5.145 -2.982 1.00 0.00 O ATOM 290 CG2 THR A 31 9.993 6.997 -1.507 1.00 0.00 C ATOM 0 H THR A 31 8.449 2.897 -1.764 1.00 0.00 H new ATOM 0 HA THR A 31 10.073 4.802 -0.186 1.00 0.00 H new ATOM 0 HB THR A 31 8.544 5.828 -2.582 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.046 5.094 -3.876 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.138 7.704 -2.323 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.259 7.397 -0.807 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.940 6.840 -0.990 1.00 0.00 H new ATOM 298 N PHE A 32 7.729 6.096 0.256 1.00 0.00 N ATOM 299 CA PHE A 32 6.433 6.419 0.915 1.00 0.00 C ATOM 300 C PHE A 32 6.359 7.926 1.155 1.00 0.00 C ATOM 301 O PHE A 32 7.349 8.564 1.449 1.00 0.00 O ATOM 302 CB PHE A 32 6.349 5.685 2.254 1.00 0.00 C ATOM 303 CG PHE A 32 5.419 4.504 2.120 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.035 4.688 2.209 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.942 3.223 1.907 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.174 3.592 2.085 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.082 2.127 1.783 1.00 0.00 C ATOM 308 CZ PHE A 32 3.697 2.311 1.871 1.00 0.00 C ATOM 0 H PHE A 32 8.415 6.851 0.261 1.00 0.00 H new ATOM 0 HA PHE A 32 5.605 6.107 0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.340 5.349 2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.988 6.360 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.631 5.676 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.010 3.081 1.838 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.106 3.734 2.154 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.486 1.139 1.619 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.032 1.465 1.774 1.00 0.00 H new ATOM 318 N GLU A 33 5.197 8.506 1.027 1.00 0.00 N ATOM 319 CA GLU A 33 5.081 9.974 1.244 1.00 0.00 C ATOM 320 C GLU A 33 3.722 10.312 1.860 1.00 0.00 C ATOM 321 O GLU A 33 2.728 10.429 1.171 1.00 0.00 O ATOM 322 CB GLU A 33 5.226 10.696 -0.097 1.00 0.00 C ATOM 323 CG GLU A 33 6.428 11.643 -0.042 1.00 0.00 C ATOM 324 CD GLU A 33 6.384 12.595 -1.239 1.00 0.00 C ATOM 325 OE1 GLU A 33 5.885 12.191 -2.276 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.852 13.713 -1.098 1.00 0.00 O ATOM 0 H GLU A 33 4.329 8.030 0.783 1.00 0.00 H new ATOM 0 HA GLU A 33 5.868 10.297 1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.358 9.971 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.318 11.257 -0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.415 12.211 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.356 11.071 -0.053 1.00 0.00 H new ATOM 333 N CYS A 34 3.676 10.489 3.152 1.00 0.00 N ATOM 334 CA CYS A 34 2.390 10.845 3.814 1.00 0.00 C ATOM 335 C CYS A 34 1.880 12.147 3.194 1.00 0.00 C ATOM 336 O CYS A 34 2.361 13.220 3.496 1.00 0.00 O ATOM 337 CB CYS A 34 2.645 11.039 5.310 1.00 0.00 C ATOM 338 SG CYS A 34 1.083 11.282 6.196 1.00 0.00 S ATOM 0 H CYS A 34 4.476 10.402 3.779 1.00 0.00 H new ATOM 0 HA CYS A 34 1.648 10.058 3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.166 10.170 5.712 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.295 11.900 5.465 1.00 0.00 H new ATOM 0 HG CYS A 34 1.237 12.200 7.103 1.00 0.00 H new ATOM 343 N LEU A 35 0.930 12.059 2.303 1.00 0.00 N ATOM 344 CA LEU A 35 0.415 13.290 1.636 1.00 0.00 C ATOM 345 C LEU A 35 -0.477 14.096 2.585 1.00 0.00 C ATOM 346 O LEU A 35 -1.064 15.085 2.194 1.00 0.00 O ATOM 347 CB LEU A 35 -0.393 12.900 0.396 1.00 0.00 C ATOM 348 CG LEU A 35 0.393 11.884 -0.434 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.572 11.084 -1.311 1.00 0.00 C ATOM 350 CD2 LEU A 35 1.396 12.621 -1.325 1.00 0.00 C ATOM 0 H LEU A 35 0.488 11.188 2.008 1.00 0.00 H new ATOM 0 HA LEU A 35 1.267 13.907 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.352 12.476 0.694 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.608 13.785 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 35 0.926 11.206 0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.011 10.360 -1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.288 10.559 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.105 11.762 -1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.957 11.898 -1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.862 13.299 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.085 13.192 -0.702 1.00 0.00 H new ATOM 362 N PHE A 36 -0.588 13.704 3.825 1.00 0.00 N ATOM 363 CA PHE A 36 -1.447 14.487 4.757 1.00 0.00 C ATOM 364 C PHE A 36 -0.984 15.948 4.742 1.00 0.00 C ATOM 365 O PHE A 36 0.199 16.216 4.674 1.00 0.00 O ATOM 366 CB PHE A 36 -1.319 13.921 6.170 1.00 0.00 C ATOM 367 CG PHE A 36 -2.126 14.765 7.128 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.606 15.974 7.603 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.390 14.336 7.545 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.349 16.751 8.498 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.133 15.115 8.439 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.613 16.322 8.916 1.00 0.00 C ATOM 0 H PHE A 36 -0.128 12.888 4.228 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.489 14.425 4.443 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.671 12.890 6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.272 13.908 6.474 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.631 16.307 7.279 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.793 13.404 7.177 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.946 17.683 8.867 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.109 14.784 8.761 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.187 16.922 9.606 1.00 0.00 H new ATOM 382 N PRO A 37 -1.929 16.853 4.798 1.00 0.00 N ATOM 383 CA PRO A 37 -1.637 18.297 4.787 1.00 0.00 C ATOM 384 C PRO A 37 -1.089 18.745 6.140 1.00 0.00 C ATOM 385 O PRO A 37 -1.803 18.834 7.118 1.00 0.00 O ATOM 386 CB PRO A 37 -2.993 18.940 4.487 1.00 0.00 C ATOM 387 CG PRO A 37 -4.065 17.901 4.895 1.00 0.00 C ATOM 388 CD PRO A 37 -3.367 16.527 4.885 1.00 0.00 C ATOM 0 HA PRO A 37 -0.878 18.576 4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.116 19.867 5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.078 19.193 3.430 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.467 18.125 5.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.904 17.915 4.199 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.593 15.959 5.787 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.690 15.922 4.038 1.00 0.00 H new ATOM 396 N GLY A 38 0.182 19.016 6.196 1.00 0.00 N ATOM 397 CA GLY A 38 0.806 19.442 7.475 1.00 0.00 C ATOM 398 C GLY A 38 1.925 18.458 7.812 1.00 0.00 C ATOM 399 O GLY A 38 2.796 18.736 8.613 1.00 0.00 O ATOM 0 H GLY A 38 0.821 18.960 5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.203 20.453 7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.063 19.461 8.273 1.00 0.00 H new ATOM 403 N CYS A 39 1.905 17.306 7.195 1.00 0.00 N ATOM 404 CA CYS A 39 2.964 16.293 7.464 1.00 0.00 C ATOM 405 C CYS A 39 4.287 16.759 6.852 1.00 0.00 C ATOM 406 O CYS A 39 4.331 17.700 6.085 1.00 0.00 O ATOM 407 CB CYS A 39 2.562 14.961 6.829 1.00 0.00 C ATOM 408 SG CYS A 39 3.504 13.616 7.587 1.00 0.00 S ATOM 0 H CYS A 39 1.199 17.024 6.515 1.00 0.00 H new ATOM 0 HA CYS A 39 3.082 16.170 8.541 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.494 14.791 6.963 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.748 14.988 5.755 1.00 0.00 H new ATOM 0 HG CYS A 39 2.745 12.972 8.423 1.00 0.00 H new ATOM 413 N THR A 40 5.363 16.100 7.181 1.00 0.00 N ATOM 414 CA THR A 40 6.684 16.492 6.615 1.00 0.00 C ATOM 415 C THR A 40 7.658 15.322 6.758 1.00 0.00 C ATOM 416 O THR A 40 8.856 15.505 6.846 1.00 0.00 O ATOM 417 CB THR A 40 7.227 17.708 7.370 1.00 0.00 C ATOM 418 OG1 THR A 40 8.513 18.041 6.866 1.00 0.00 O ATOM 419 CG2 THR A 40 7.330 17.384 8.862 1.00 0.00 C ATOM 0 H THR A 40 5.384 15.305 7.819 1.00 0.00 H new ATOM 0 HA THR A 40 6.570 16.747 5.561 1.00 0.00 H new ATOM 0 HB THR A 40 6.551 18.552 7.231 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.120 17.282 6.991 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.717 18.251 9.397 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.343 17.130 9.248 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.004 16.539 9.005 1.00 0.00 H new ATOM 427 N LYS A 41 7.153 14.116 6.787 1.00 0.00 N ATOM 428 CA LYS A 41 8.053 12.936 6.930 1.00 0.00 C ATOM 429 C LYS A 41 7.738 11.906 5.841 1.00 0.00 C ATOM 430 O LYS A 41 6.612 11.771 5.405 1.00 0.00 O ATOM 431 CB LYS A 41 7.844 12.303 8.307 1.00 0.00 C ATOM 432 CG LYS A 41 7.527 13.397 9.329 1.00 0.00 C ATOM 433 CD LYS A 41 7.110 12.754 10.654 1.00 0.00 C ATOM 434 CE LYS A 41 8.140 11.699 11.056 1.00 0.00 C ATOM 435 NZ LYS A 41 8.096 11.498 12.531 1.00 0.00 N ATOM 0 H LYS A 41 6.159 13.899 6.718 1.00 0.00 H new ATOM 0 HA LYS A 41 9.089 13.259 6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.029 11.581 8.267 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.739 11.758 8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.400 14.032 9.480 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.728 14.037 8.956 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.031 13.515 11.431 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.126 12.297 10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.933 10.759 10.544 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.138 12.015 10.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.797 10.780 12.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.314 12.395 13.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.146 11.178 12.810 1.00 0.00 H new ATOM 449 N THR A 42 8.728 11.174 5.403 1.00 0.00 N ATOM 450 CA THR A 42 8.495 10.147 4.347 1.00 0.00 C ATOM 451 C THR A 42 9.206 8.850 4.742 1.00 0.00 C ATOM 452 O THR A 42 10.077 8.847 5.589 1.00 0.00 O ATOM 453 CB THR A 42 9.051 10.648 3.011 1.00 0.00 C ATOM 454 OG1 THR A 42 10.419 10.280 2.902 1.00 0.00 O ATOM 455 CG2 THR A 42 8.925 12.171 2.939 1.00 0.00 C ATOM 0 H THR A 42 9.691 11.244 5.733 1.00 0.00 H new ATOM 0 HA THR A 42 7.425 9.964 4.245 1.00 0.00 H new ATOM 0 HB THR A 42 8.486 10.201 2.193 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.776 10.598 2.047 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.322 12.524 1.987 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.876 12.454 3.022 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.488 12.622 3.756 1.00 0.00 H new ATOM 463 N PHE A 43 8.841 7.747 4.146 1.00 0.00 N ATOM 464 CA PHE A 43 9.501 6.458 4.509 1.00 0.00 C ATOM 465 C PHE A 43 9.602 5.563 3.270 1.00 0.00 C ATOM 466 O PHE A 43 9.393 6.002 2.157 1.00 0.00 O ATOM 467 CB PHE A 43 8.678 5.743 5.587 1.00 0.00 C ATOM 468 CG PHE A 43 7.929 6.760 6.419 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.849 7.460 5.867 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.318 7.005 7.741 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.158 8.404 6.635 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.626 7.949 8.511 1.00 0.00 C ATOM 473 CZ PHE A 43 6.546 8.648 7.957 1.00 0.00 C ATOM 0 H PHE A 43 8.119 7.681 3.428 1.00 0.00 H new ATOM 0 HA PHE A 43 10.501 6.663 4.891 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.975 5.052 5.122 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.334 5.150 6.225 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.549 7.271 4.847 1.00 0.00 H new ATOM 0 HD2 PHE A 43 9.151 6.466 8.167 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.326 8.944 6.208 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.925 8.138 9.531 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.012 9.376 8.551 1.00 0.00 H new ATOM 483 N LYS A 44 9.922 4.309 3.455 1.00 0.00 N ATOM 484 CA LYS A 44 10.038 3.389 2.288 1.00 0.00 C ATOM 485 C LYS A 44 9.078 2.209 2.460 1.00 0.00 C ATOM 486 O LYS A 44 8.280 2.174 3.375 1.00 0.00 O ATOM 487 CB LYS A 44 11.473 2.869 2.185 1.00 0.00 C ATOM 488 CG LYS A 44 11.915 2.313 3.540 1.00 0.00 C ATOM 489 CD LYS A 44 12.926 1.186 3.323 1.00 0.00 C ATOM 490 CE LYS A 44 14.329 1.685 3.673 1.00 0.00 C ATOM 491 NZ LYS A 44 15.064 2.020 2.421 1.00 0.00 N ATOM 0 H LYS A 44 10.108 3.884 4.363 1.00 0.00 H new ATOM 0 HA LYS A 44 9.782 3.931 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.535 2.092 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.141 3.673 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.361 3.105 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.052 1.940 4.091 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.668 0.328 3.943 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.896 0.851 2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.264 2.563 4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.870 0.921 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.018 2.359 2.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.137 1.172 1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.551 2.763 1.905 1.00 0.00 H new ATOM 505 N ARG A 45 9.147 1.246 1.578 1.00 0.00 N ATOM 506 CA ARG A 45 8.238 0.068 1.680 1.00 0.00 C ATOM 507 C ARG A 45 8.129 -0.375 3.140 1.00 0.00 C ATOM 508 O ARG A 45 9.025 -0.993 3.679 1.00 0.00 O ATOM 509 CB ARG A 45 8.798 -1.082 0.840 1.00 0.00 C ATOM 510 CG ARG A 45 7.791 -1.459 -0.248 1.00 0.00 C ATOM 511 CD ARG A 45 7.418 -2.935 -0.110 1.00 0.00 C ATOM 512 NE ARG A 45 8.408 -3.768 -0.850 1.00 0.00 N ATOM 513 CZ ARG A 45 8.387 -5.068 -0.731 1.00 0.00 C ATOM 514 NH1 ARG A 45 7.661 -5.628 0.198 1.00 0.00 N ATOM 515 NH2 ARG A 45 9.091 -5.809 -1.543 1.00 0.00 N ATOM 0 H ARG A 45 9.795 1.225 0.791 1.00 0.00 H new ATOM 0 HA ARG A 45 7.250 0.343 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.745 -0.788 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.002 -1.944 1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.899 -0.838 -0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.217 -1.272 -1.233 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.401 -3.220 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.416 -3.106 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 45 9.102 -3.322 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.109 -5.050 0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.645 -6.644 0.290 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.657 -5.372 -2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.075 -6.825 -1.450 1.00 0.00 H new ATOM 529 N ARG A 46 7.037 -0.063 3.783 1.00 0.00 N ATOM 530 CA ARG A 46 6.870 -0.467 5.207 1.00 0.00 C ATOM 531 C ARG A 46 5.389 -0.416 5.583 1.00 0.00 C ATOM 532 O ARG A 46 4.525 -0.327 4.733 1.00 0.00 O ATOM 533 CB ARG A 46 7.658 0.490 6.105 1.00 0.00 C ATOM 534 CG ARG A 46 8.408 -0.311 7.172 1.00 0.00 C ATOM 535 CD ARG A 46 9.907 -0.294 6.863 1.00 0.00 C ATOM 536 NE ARG A 46 10.588 -1.349 7.665 1.00 0.00 N ATOM 537 CZ ARG A 46 11.415 -2.176 7.084 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.247 -1.738 6.178 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.409 -3.439 7.407 1.00 0.00 N ATOM 0 H ARG A 46 6.254 0.454 3.384 1.00 0.00 H new ATOM 0 HA ARG A 46 7.243 -1.482 5.342 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.362 1.069 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.981 1.202 6.578 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.224 0.115 8.158 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.042 -1.338 7.195 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.073 -0.466 5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.327 0.684 7.097 1.00 0.00 H new ATOM 0 HE ARG A 46 10.409 -1.425 8.666 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.251 -0.750 5.924 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.893 -2.384 5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.758 -3.782 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.055 -4.085 6.953 1.00 0.00 H new ATOM 553 N TYR A 47 5.089 -0.468 6.852 1.00 0.00 N ATOM 554 CA TYR A 47 3.664 -0.421 7.287 1.00 0.00 C ATOM 555 C TYR A 47 3.597 0.251 8.650 1.00 0.00 C ATOM 556 O TYR A 47 2.650 0.079 9.392 1.00 0.00 O ATOM 557 CB TYR A 47 3.091 -1.837 7.425 1.00 0.00 C ATOM 558 CG TYR A 47 4.157 -2.862 7.133 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.375 -3.285 5.821 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.926 -3.385 8.179 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.365 -4.236 5.548 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.916 -4.337 7.909 1.00 0.00 C ATOM 563 CZ TYR A 47 6.136 -4.762 6.592 1.00 0.00 C ATOM 564 OH TYR A 47 7.111 -5.700 6.324 1.00 0.00 O ATOM 0 H TYR A 47 5.770 -0.541 7.608 1.00 0.00 H new ATOM 0 HA TYR A 47 3.087 0.129 6.543 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.702 -1.983 8.433 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.254 -1.967 6.739 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.780 -2.879 5.017 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.756 -3.054 9.193 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.534 -4.564 4.533 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.509 -4.743 8.715 1.00 0.00 H new ATOM 0 HH TYR A 47 7.553 -5.960 7.159 1.00 0.00 H new ATOM 574 N ASN A 48 4.598 1.005 8.994 1.00 0.00 N ATOM 575 CA ASN A 48 4.586 1.671 10.314 1.00 0.00 C ATOM 576 C ASN A 48 4.241 3.143 10.124 1.00 0.00 C ATOM 577 O ASN A 48 3.801 3.818 11.035 1.00 0.00 O ATOM 578 CB ASN A 48 5.965 1.544 10.966 1.00 0.00 C ATOM 579 CG ASN A 48 6.016 0.274 11.817 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.281 0.141 12.775 1.00 0.00 O ATOM 581 ND2 ASN A 48 6.862 -0.671 11.508 1.00 0.00 N ATOM 0 H ASN A 48 5.420 1.187 8.418 1.00 0.00 H new ATOM 0 HA ASN A 48 3.843 1.200 10.958 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.739 1.511 10.199 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.167 2.417 11.586 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.906 -1.521 12.071 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.479 -0.560 10.704 1.00 0.00 H new ATOM 588 N ILE A 49 4.427 3.643 8.936 1.00 0.00 N ATOM 589 CA ILE A 49 4.099 5.071 8.679 1.00 0.00 C ATOM 590 C ILE A 49 2.578 5.194 8.549 1.00 0.00 C ATOM 591 O ILE A 49 1.999 6.212 8.869 1.00 0.00 O ATOM 592 CB ILE A 49 4.830 5.590 7.409 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.833 5.942 6.296 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.810 4.540 6.877 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.153 4.672 5.791 1.00 0.00 C ATOM 0 H ILE A 49 4.790 3.127 8.135 1.00 0.00 H new ATOM 0 HA ILE A 49 4.443 5.691 9.507 1.00 0.00 H new ATOM 0 HB ILE A 49 5.375 6.488 7.699 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.086 6.641 6.672 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.350 6.439 5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.310 4.926 5.988 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.553 4.315 7.642 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.266 3.631 6.621 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.446 4.927 5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.905 3.988 5.398 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.621 4.193 6.613 1.00 0.00 H new ATOM 607 N ARG A 50 1.927 4.154 8.099 1.00 0.00 N ATOM 608 CA ARG A 50 0.447 4.211 7.975 1.00 0.00 C ATOM 609 C ARG A 50 -0.130 4.517 9.354 1.00 0.00 C ATOM 610 O ARG A 50 -0.932 5.415 9.519 1.00 0.00 O ATOM 611 CB ARG A 50 -0.086 2.865 7.481 1.00 0.00 C ATOM 612 CG ARG A 50 -0.919 3.079 6.216 1.00 0.00 C ATOM 613 CD ARG A 50 -0.503 2.060 5.154 1.00 0.00 C ATOM 614 NE ARG A 50 -1.278 0.801 5.344 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.999 0.009 6.343 1.00 0.00 C ATOM 616 NH1 ARG A 50 0.244 -0.214 6.672 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.964 -0.559 7.014 1.00 0.00 N ATOM 0 H ARG A 50 2.356 3.274 7.814 1.00 0.00 H new ATOM 0 HA ARG A 50 0.158 4.982 7.261 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.743 2.188 7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.694 2.397 8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.980 2.971 6.443 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.775 4.092 5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.682 2.463 4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.565 1.857 5.228 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.026 0.559 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.998 0.231 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 50 0.462 -0.833 7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.936 -0.384 6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.747 -1.178 7.795 1.00 0.00 H new ATOM 631 N SER A 51 0.293 3.789 10.352 1.00 0.00 N ATOM 632 CA SER A 51 -0.212 4.057 11.723 1.00 0.00 C ATOM 633 C SER A 51 0.195 5.476 12.113 1.00 0.00 C ATOM 634 O SER A 51 -0.555 6.202 12.735 1.00 0.00 O ATOM 635 CB SER A 51 0.402 3.056 12.704 1.00 0.00 C ATOM 636 OG SER A 51 -0.375 3.030 13.895 1.00 0.00 O ATOM 0 H SER A 51 0.963 3.024 10.275 1.00 0.00 H new ATOM 0 HA SER A 51 -1.297 3.955 11.751 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.435 2.063 12.256 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.430 3.337 12.933 1.00 0.00 H new ATOM 0 HG SER A 51 0.014 2.389 14.526 1.00 0.00 H new ATOM 642 N HIS A 52 1.377 5.878 11.734 1.00 0.00 N ATOM 643 CA HIS A 52 1.835 7.256 12.064 1.00 0.00 C ATOM 644 C HIS A 52 0.759 8.244 11.618 1.00 0.00 C ATOM 645 O HIS A 52 0.465 9.207 12.298 1.00 0.00 O ATOM 646 CB HIS A 52 3.186 7.528 11.349 1.00 0.00 C ATOM 647 CG HIS A 52 3.194 8.884 10.677 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.084 9.884 11.034 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.396 9.428 9.699 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.794 10.970 10.292 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.769 10.746 9.463 1.00 0.00 N ATOM 0 H HIS A 52 2.045 5.312 11.210 1.00 0.00 H new ATOM 0 HA HIS A 52 1.991 7.370 13.137 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.999 7.475 12.073 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.369 6.751 10.606 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.824 9.811 11.732 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.598 8.909 9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.325 11.908 10.359 1.00 0.00 H new ATOM 659 N ILE A 53 0.171 8.012 10.484 1.00 0.00 N ATOM 660 CA ILE A 53 -0.885 8.934 10.003 1.00 0.00 C ATOM 661 C ILE A 53 -2.092 8.797 10.922 1.00 0.00 C ATOM 662 O ILE A 53 -2.484 9.725 11.597 1.00 0.00 O ATOM 663 CB ILE A 53 -1.291 8.550 8.573 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.060 8.503 7.666 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.272 9.580 8.024 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.507 8.347 6.209 1.00 0.00 C ATOM 0 H ILE A 53 0.376 7.224 9.870 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.518 9.960 10.007 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.759 7.566 8.597 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.526 9.415 7.782 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.584 7.671 7.951 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.558 9.305 7.009 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.160 9.610 8.656 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.800 10.563 8.014 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.369 8.313 5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.075 7.423 6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.134 9.193 5.928 1.00 0.00 H new ATOM 678 N GLN A 54 -2.674 7.634 10.953 1.00 0.00 N ATOM 679 CA GLN A 54 -3.861 7.408 11.821 1.00 0.00 C ATOM 680 C GLN A 54 -3.647 8.060 13.180 1.00 0.00 C ATOM 681 O GLN A 54 -4.593 8.401 13.861 1.00 0.00 O ATOM 682 CB GLN A 54 -4.089 5.906 12.007 1.00 0.00 C ATOM 683 CG GLN A 54 -5.328 5.474 11.217 1.00 0.00 C ATOM 684 CD GLN A 54 -4.996 4.250 10.358 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.808 3.357 10.219 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.832 4.168 9.774 1.00 0.00 N ATOM 0 H GLN A 54 -2.377 6.823 10.410 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.735 7.852 11.344 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.216 5.350 11.666 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.221 5.676 13.064 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.143 5.239 11.901 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.670 6.292 10.583 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.149 4.917 9.890 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.605 3.355 9.202 1.00 0.00 H new ATOM 695 N THR A 55 -2.427 8.244 13.597 1.00 0.00 N ATOM 696 CA THR A 55 -2.222 8.885 14.916 1.00 0.00 C ATOM 697 C THR A 55 -2.252 10.396 14.740 1.00 0.00 C ATOM 698 O THR A 55 -2.879 11.107 15.501 1.00 0.00 O ATOM 699 CB THR A 55 -0.879 8.450 15.509 1.00 0.00 C ATOM 700 OG1 THR A 55 0.130 8.552 14.514 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.978 7.003 15.993 1.00 0.00 C ATOM 0 H THR A 55 -1.581 7.983 13.091 1.00 0.00 H new ATOM 0 HA THR A 55 -3.015 8.580 15.599 1.00 0.00 H new ATOM 0 HB THR A 55 -0.626 9.095 16.351 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.231 9.012 13.728 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.022 6.694 16.415 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.753 6.927 16.756 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.230 6.355 15.154 1.00 0.00 H new ATOM 709 N HIS A 56 -1.594 10.899 13.738 1.00 0.00 N ATOM 710 CA HIS A 56 -1.606 12.358 13.519 1.00 0.00 C ATOM 711 C HIS A 56 -2.694 12.700 12.502 1.00 0.00 C ATOM 712 O HIS A 56 -2.723 13.767 11.926 1.00 0.00 O ATOM 713 CB HIS A 56 -0.205 12.812 13.099 1.00 0.00 C ATOM 714 CG HIS A 56 -0.041 13.011 11.615 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.501 14.139 10.952 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.701 12.318 10.702 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.002 14.096 9.698 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.741 13.004 9.496 1.00 0.00 N ATOM 0 H HIS A 56 -1.050 10.360 13.064 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.850 12.899 14.433 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.030 13.747 13.608 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.521 12.073 13.438 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.104 14.865 11.339 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.187 11.372 10.891 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.182 14.853 8.949 1.00 0.00 H new ATOM 726 N LEU A 57 -3.630 11.799 12.330 1.00 0.00 N ATOM 727 CA LEU A 57 -4.769 12.051 11.413 1.00 0.00 C ATOM 728 C LEU A 57 -6.064 11.765 12.176 1.00 0.00 C ATOM 729 O LEU A 57 -7.047 12.459 12.016 1.00 0.00 O ATOM 730 CB LEU A 57 -4.686 11.144 10.183 1.00 0.00 C ATOM 731 CG LEU A 57 -4.179 11.960 8.997 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.664 12.143 9.116 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.510 11.230 7.692 1.00 0.00 C ATOM 0 H LEU A 57 -3.648 10.891 12.794 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.742 13.086 11.072 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.016 10.306 10.377 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.666 10.723 9.959 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.663 12.937 8.994 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.300 12.726 8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.433 12.667 10.043 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.179 11.167 9.120 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.147 11.814 6.846 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.029 10.252 7.690 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.590 11.104 7.609 1.00 0.00 H new