USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 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 -154:sc= -5.87! USER MOD Set 1.2: A 39 CYS SG : rot 101:sc= -0.903 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -14! C(o=-31!,f=-23!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -10.1! C(o=-31!,f=-23!) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 143:sc= -0.0419 (180deg=0) USER MOD Set 2.2: A 27 MET CE :methyl -109:sc= -0.187 (180deg=-1.29!) USER MOD Set 3.1: A 22 LYS NZ :NH3+ -158:sc= -0.183 (180deg=-1.21) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 179:sc= -1.3! USER MOD Single : A 40 THR OG1 : rot -46:sc= -0.31! 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= -2.6 K(o=-2.6,f=-6.2!) USER MOD Single : A 51 SER OG : rot -49:sc= 0.0107 USER MOD Single : A 54 GLN : amide:sc= -4.71! K(o=-4.7!,f=-1.2) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00407 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.676 7.672 6.563 1.00 0.00 N ATOM 93 CA ILE A 20 -5.340 7.019 6.476 1.00 0.00 C ATOM 94 C ILE A 20 -5.027 6.698 5.017 1.00 0.00 C ATOM 95 O ILE A 20 -4.087 7.211 4.443 1.00 0.00 O ATOM 96 CB ILE A 20 -5.351 5.722 7.290 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.150 5.929 8.582 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.916 5.328 7.640 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.741 7.254 9.231 1.00 0.00 C ATOM 0 HA ILE A 20 -4.580 7.692 6.874 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.815 4.931 6.700 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.218 5.933 8.364 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.968 5.104 9.270 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.923 4.405 8.219 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.346 5.176 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.454 6.121 8.227 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.310 7.400 10.149 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.676 7.232 9.463 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.946 8.074 8.543 1.00 0.00 H new ATOM 111 N ASP A 21 -5.810 5.851 4.417 1.00 0.00 N ATOM 112 CA ASP A 21 -5.569 5.485 2.992 1.00 0.00 C ATOM 113 C ASP A 21 -5.830 6.701 2.101 1.00 0.00 C ATOM 114 O ASP A 21 -5.546 6.687 0.920 1.00 0.00 O ATOM 115 CB ASP A 21 -6.511 4.348 2.593 1.00 0.00 C ATOM 116 CG ASP A 21 -5.738 3.029 2.561 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.454 2.507 3.626 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.442 2.564 1.473 1.00 0.00 O ATOM 0 H ASP A 21 -6.611 5.393 4.852 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.535 5.161 2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.336 4.280 3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.947 4.550 1.614 1.00 0.00 H new ATOM 123 N LYS A 22 -6.369 7.751 2.655 1.00 0.00 N ATOM 124 CA LYS A 22 -6.647 8.964 1.838 1.00 0.00 C ATOM 125 C LYS A 22 -5.357 9.766 1.650 1.00 0.00 C ATOM 126 O LYS A 22 -5.329 10.757 0.950 1.00 0.00 O ATOM 127 CB LYS A 22 -7.687 9.833 2.549 1.00 0.00 C ATOM 128 CG LYS A 22 -7.957 11.090 1.721 1.00 0.00 C ATOM 129 CD LYS A 22 -9.187 11.811 2.275 1.00 0.00 C ATOM 130 CE LYS A 22 -9.812 12.676 1.179 1.00 0.00 C ATOM 131 NZ LYS A 22 -8.739 13.203 0.288 1.00 0.00 N ATOM 0 H LYS A 22 -6.629 7.821 3.639 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.030 8.661 0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.611 9.272 2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.329 10.109 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.091 11.751 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.119 10.823 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.914 11.085 2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.905 12.432 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.524 12.089 0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.367 13.501 1.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.082 14.053 -0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.903 13.445 0.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.483 12.478 -0.413 1.00 0.00 H new ATOM 145 N TYR A 23 -4.288 9.345 2.271 1.00 0.00 N ATOM 146 CA TYR A 23 -3.004 10.087 2.124 1.00 0.00 C ATOM 147 C TYR A 23 -1.830 9.117 2.266 1.00 0.00 C ATOM 148 O TYR A 23 -0.994 9.263 3.135 1.00 0.00 O ATOM 149 CB TYR A 23 -2.908 11.163 3.209 1.00 0.00 C ATOM 150 CG TYR A 23 -3.894 12.268 2.917 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.715 13.090 1.798 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.990 12.469 3.765 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.631 14.115 1.528 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.906 13.493 3.494 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.727 14.315 2.377 1.00 0.00 C ATOM 156 OH TYR A 23 -6.630 15.324 2.110 1.00 0.00 O ATOM 0 H TYR A 23 -4.249 8.522 2.872 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.970 10.556 1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.114 10.727 4.187 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.896 11.566 3.247 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.871 12.934 1.143 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.129 11.834 4.628 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.492 14.751 0.666 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.751 13.648 4.148 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.331 15.326 2.795 1.00 0.00 H new ATOM 166 N VAL A 24 -1.755 8.128 1.417 1.00 0.00 N ATOM 167 CA VAL A 24 -0.630 7.154 1.508 1.00 0.00 C ATOM 168 C VAL A 24 0.058 7.040 0.146 1.00 0.00 C ATOM 169 O VAL A 24 -0.441 6.404 -0.761 1.00 0.00 O ATOM 170 CB VAL A 24 -1.168 5.784 1.921 1.00 0.00 C ATOM 171 CG1 VAL A 24 -0.007 4.896 2.373 1.00 0.00 C ATOM 172 CG2 VAL A 24 -2.159 5.952 3.075 1.00 0.00 C ATOM 0 H VAL A 24 -2.423 7.953 0.666 1.00 0.00 H new ATOM 0 HA VAL A 24 0.087 7.501 2.252 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.672 5.321 1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.390 3.919 2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.700 4.776 1.552 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.497 5.359 3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.543 4.975 3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.655 6.415 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.986 6.586 2.755 1.00 0.00 H new ATOM 182 N LYS A 25 1.203 7.649 -0.004 1.00 0.00 N ATOM 183 CA LYS A 25 1.922 7.572 -1.307 1.00 0.00 C ATOM 184 C LYS A 25 2.910 6.404 -1.274 1.00 0.00 C ATOM 185 O LYS A 25 4.087 6.580 -1.029 1.00 0.00 O ATOM 186 CB LYS A 25 2.683 8.877 -1.550 1.00 0.00 C ATOM 187 CG LYS A 25 2.827 9.111 -3.055 1.00 0.00 C ATOM 188 CD LYS A 25 4.197 9.724 -3.350 1.00 0.00 C ATOM 189 CE LYS A 25 4.041 10.859 -4.363 1.00 0.00 C ATOM 190 NZ LYS A 25 4.815 10.538 -5.595 1.00 0.00 N ATOM 0 H LYS A 25 1.671 8.196 0.719 1.00 0.00 H new ATOM 0 HA LYS A 25 1.202 7.418 -2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.152 9.711 -1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.667 8.829 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.716 8.169 -3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.037 9.774 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.644 10.102 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.871 8.962 -3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.988 10.999 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.395 11.796 -3.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.292 10.872 -6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.741 11.009 -5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.952 9.509 -5.661 1.00 0.00 H new ATOM 204 N GLU A 26 2.440 5.211 -1.521 1.00 0.00 N ATOM 205 CA GLU A 26 3.351 4.032 -1.504 1.00 0.00 C ATOM 206 C GLU A 26 4.114 3.961 -2.828 1.00 0.00 C ATOM 207 O GLU A 26 3.558 3.645 -3.861 1.00 0.00 O ATOM 208 CB GLU A 26 2.524 2.756 -1.322 1.00 0.00 C ATOM 209 CG GLU A 26 3.460 1.549 -1.227 1.00 0.00 C ATOM 210 CD GLU A 26 3.579 0.886 -2.601 1.00 0.00 C ATOM 211 OE1 GLU A 26 2.592 0.332 -3.057 1.00 0.00 O ATOM 212 OE2 GLU A 26 4.655 0.942 -3.172 1.00 0.00 O ATOM 0 H GLU A 26 1.464 5.003 -1.734 1.00 0.00 H new ATOM 0 HA GLU A 26 4.059 4.128 -0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.916 2.830 -0.420 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.838 2.632 -2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.443 1.864 -0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.077 0.834 -0.499 1.00 0.00 H new ATOM 219 N MET A 27 5.386 4.255 -2.808 1.00 0.00 N ATOM 220 CA MET A 27 6.180 4.206 -4.069 1.00 0.00 C ATOM 221 C MET A 27 6.662 2.769 -4.313 1.00 0.00 C ATOM 222 O MET A 27 7.138 2.114 -3.403 1.00 0.00 O ATOM 223 CB MET A 27 7.389 5.138 -3.946 1.00 0.00 C ATOM 224 CG MET A 27 6.959 6.445 -3.279 1.00 0.00 C ATOM 225 SD MET A 27 8.164 7.740 -3.658 1.00 0.00 S ATOM 226 CE MET A 27 7.372 8.351 -5.167 1.00 0.00 C ATOM 0 H MET A 27 5.909 4.526 -1.975 1.00 0.00 H new ATOM 0 HA MET A 27 5.558 4.527 -4.905 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.173 4.659 -3.360 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.807 5.341 -4.932 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.971 6.738 -3.633 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.884 6.308 -2.200 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.971 8.068 -6.033 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.376 7.917 -5.257 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.292 9.437 -5.122 1.00 0.00 H new ATOM 236 N PRO A 28 6.532 2.321 -5.538 1.00 0.00 N ATOM 237 CA PRO A 28 6.945 0.962 -5.928 1.00 0.00 C ATOM 238 C PRO A 28 8.469 0.868 -5.967 1.00 0.00 C ATOM 239 O PRO A 28 9.034 -0.201 -6.083 1.00 0.00 O ATOM 240 CB PRO A 28 6.329 0.776 -7.317 1.00 0.00 C ATOM 241 CG PRO A 28 6.073 2.195 -7.871 1.00 0.00 C ATOM 242 CD PRO A 28 5.984 3.129 -6.649 1.00 0.00 C ATOM 0 HA PRO A 28 6.617 0.191 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.002 0.219 -7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.400 0.208 -7.258 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.879 2.503 -8.537 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.151 2.225 -8.451 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.561 4.041 -6.801 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.955 3.432 -6.452 1.00 0.00 H new ATOM 250 N ASP A 29 9.138 1.980 -5.848 1.00 0.00 N ATOM 251 CA ASP A 29 10.622 1.955 -5.853 1.00 0.00 C ATOM 252 C ASP A 29 11.112 1.741 -4.420 1.00 0.00 C ATOM 253 O ASP A 29 12.270 1.939 -4.119 1.00 0.00 O ATOM 254 CB ASP A 29 11.158 3.284 -6.390 1.00 0.00 C ATOM 255 CG ASP A 29 10.931 4.385 -5.353 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.813 4.866 -5.264 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.878 4.729 -4.665 1.00 0.00 O ATOM 0 H ASP A 29 8.719 2.904 -5.748 1.00 0.00 H new ATOM 0 HA ASP A 29 10.979 1.147 -6.492 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.221 3.195 -6.614 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.656 3.540 -7.323 1.00 0.00 H new ATOM 262 N LYS A 30 10.225 1.340 -3.539 1.00 0.00 N ATOM 263 CA LYS A 30 10.599 1.105 -2.120 1.00 0.00 C ATOM 264 C LYS A 30 10.628 2.440 -1.381 1.00 0.00 C ATOM 265 O LYS A 30 11.634 2.832 -0.823 1.00 0.00 O ATOM 266 CB LYS A 30 11.970 0.444 -2.052 1.00 0.00 C ATOM 267 CG LYS A 30 12.027 -0.727 -3.035 1.00 0.00 C ATOM 268 CD LYS A 30 13.116 -1.708 -2.596 1.00 0.00 C ATOM 269 CE LYS A 30 14.458 -0.977 -2.512 1.00 0.00 C ATOM 270 NZ LYS A 30 15.453 -1.846 -1.824 1.00 0.00 N ATOM 0 H LYS A 30 9.243 1.165 -3.754 1.00 0.00 H new ATOM 0 HA LYS A 30 9.866 0.447 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.747 1.170 -2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.164 0.091 -1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.062 -1.232 -3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.235 -0.362 -4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.863 -2.139 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.183 -2.534 -3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.810 -0.724 -3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.340 -0.039 -1.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.366 -1.350 -1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.117 -2.066 -0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.572 -2.729 -2.360 1.00 0.00 H new ATOM 284 N THR A 31 9.530 3.144 -1.375 1.00 0.00 N ATOM 285 CA THR A 31 9.495 4.455 -0.676 1.00 0.00 C ATOM 286 C THR A 31 8.074 4.746 -0.191 1.00 0.00 C ATOM 287 O THR A 31 7.156 3.988 -0.430 1.00 0.00 O ATOM 288 CB THR A 31 9.941 5.554 -1.636 1.00 0.00 C ATOM 289 OG1 THR A 31 10.872 5.020 -2.567 1.00 0.00 O ATOM 290 CG2 THR A 31 10.593 6.690 -0.848 1.00 0.00 C ATOM 0 H THR A 31 8.657 2.867 -1.824 1.00 0.00 H new ATOM 0 HA THR A 31 10.167 4.424 0.182 1.00 0.00 H new ATOM 0 HB THR A 31 9.075 5.941 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.150 5.722 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.911 7.474 -1.535 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.874 7.099 -0.138 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.459 6.308 -0.308 1.00 0.00 H new ATOM 298 N PHE A 32 7.889 5.844 0.489 1.00 0.00 N ATOM 299 CA PHE A 32 6.533 6.196 0.992 1.00 0.00 C ATOM 300 C PHE A 32 6.457 7.708 1.210 1.00 0.00 C ATOM 301 O PHE A 32 7.455 8.358 1.450 1.00 0.00 O ATOM 302 CB PHE A 32 6.275 5.475 2.316 1.00 0.00 C ATOM 303 CG PHE A 32 5.318 4.330 2.084 1.00 0.00 C ATOM 304 CD1 PHE A 32 5.796 3.104 1.606 1.00 0.00 C ATOM 305 CD2 PHE A 32 3.954 4.496 2.345 1.00 0.00 C ATOM 306 CE1 PHE A 32 4.907 2.045 1.390 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.066 3.437 2.129 1.00 0.00 C ATOM 308 CZ PHE A 32 3.543 2.211 1.652 1.00 0.00 C ATOM 0 H PHE A 32 8.622 6.515 0.718 1.00 0.00 H new ATOM 0 HA PHE A 32 5.781 5.891 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.212 5.102 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.859 6.169 3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.849 2.976 1.404 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.586 5.442 2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.274 1.099 1.021 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.013 3.566 2.330 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.858 1.393 1.486 1.00 0.00 H new ATOM 318 N GLU A 33 5.288 8.277 1.122 1.00 0.00 N ATOM 319 CA GLU A 33 5.170 9.749 1.318 1.00 0.00 C ATOM 320 C GLU A 33 3.787 10.100 1.870 1.00 0.00 C ATOM 321 O GLU A 33 2.799 10.075 1.162 1.00 0.00 O ATOM 322 CB GLU A 33 5.377 10.453 -0.024 1.00 0.00 C ATOM 323 CG GLU A 33 6.033 11.815 0.209 1.00 0.00 C ATOM 324 CD GLU A 33 6.779 12.246 -1.055 1.00 0.00 C ATOM 325 OE1 GLU A 33 7.908 11.816 -1.229 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.208 12.997 -1.829 1.00 0.00 O ATOM 0 H GLU A 33 4.414 7.791 0.924 1.00 0.00 H new ATOM 0 HA GLU A 33 5.927 10.077 2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.004 9.842 -0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.421 10.580 -0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.276 12.555 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.724 11.758 1.050 1.00 0.00 H new ATOM 333 N CYS A 34 3.713 10.446 3.127 1.00 0.00 N ATOM 334 CA CYS A 34 2.400 10.822 3.725 1.00 0.00 C ATOM 335 C CYS A 34 1.814 11.981 2.917 1.00 0.00 C ATOM 336 O CYS A 34 2.322 13.084 2.943 1.00 0.00 O ATOM 337 CB CYS A 34 2.624 11.259 5.175 1.00 0.00 C ATOM 338 SG CYS A 34 1.052 11.314 6.078 1.00 0.00 S ATOM 0 H CYS A 34 4.507 10.484 3.766 1.00 0.00 H new ATOM 0 HA CYS A 34 1.712 9.977 3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.308 10.567 5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.095 12.242 5.195 1.00 0.00 H new ATOM 0 HG CYS A 34 1.145 12.161 7.060 1.00 0.00 H new ATOM 343 N LEU A 35 0.761 11.739 2.186 1.00 0.00 N ATOM 344 CA LEU A 35 0.159 12.829 1.364 1.00 0.00 C ATOM 345 C LEU A 35 -0.687 13.753 2.242 1.00 0.00 C ATOM 346 O LEU A 35 -1.395 14.608 1.747 1.00 0.00 O ATOM 347 CB LEU A 35 -0.725 12.217 0.276 1.00 0.00 C ATOM 348 CG LEU A 35 0.118 11.312 -0.622 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.491 9.910 -0.650 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.142 11.885 -2.041 1.00 0.00 C ATOM 0 H LEU A 35 0.291 10.836 2.122 1.00 0.00 H new ATOM 0 HA LEU A 35 0.961 13.410 0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.534 11.644 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.187 13.006 -0.317 1.00 0.00 H new ATOM 0 HG LEU A 35 1.135 11.258 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.110 9.265 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.511 9.502 0.360 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.508 9.963 -1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.743 11.241 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.875 11.938 -2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.575 12.885 -2.022 1.00 0.00 H new ATOM 362 N PHE A 36 -0.627 13.599 3.536 1.00 0.00 N ATOM 363 CA PHE A 36 -1.439 14.482 4.418 1.00 0.00 C ATOM 364 C PHE A 36 -0.842 15.894 4.414 1.00 0.00 C ATOM 365 O PHE A 36 0.364 16.055 4.413 1.00 0.00 O ATOM 366 CB PHE A 36 -1.421 13.916 5.834 1.00 0.00 C ATOM 367 CG PHE A 36 -2.217 14.808 6.755 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.615 15.928 7.335 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.552 14.504 7.042 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.345 16.745 8.204 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.285 15.321 7.909 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.681 16.441 8.492 1.00 0.00 C ATOM 0 H PHE A 36 -0.055 12.905 4.018 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.466 14.529 4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.839 12.909 5.838 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.394 13.836 6.190 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.585 16.163 7.112 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.017 13.638 6.594 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.879 17.610 8.653 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.316 15.088 8.128 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.245 17.071 9.164 1.00 0.00 H new ATOM 382 N PRO A 37 -1.705 16.879 4.411 1.00 0.00 N ATOM 383 CA PRO A 37 -1.289 18.291 4.399 1.00 0.00 C ATOM 384 C PRO A 37 -0.752 18.700 5.770 1.00 0.00 C ATOM 385 O PRO A 37 -1.452 18.667 6.761 1.00 0.00 O ATOM 386 CB PRO A 37 -2.572 19.047 4.047 1.00 0.00 C ATOM 387 CG PRO A 37 -3.744 18.109 4.419 1.00 0.00 C ATOM 388 CD PRO A 37 -3.170 16.680 4.433 1.00 0.00 C ATOM 0 HA PRO A 37 -0.484 18.497 3.693 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.634 19.985 4.599 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.597 19.299 2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.157 18.371 5.393 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.555 18.195 3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.485 16.133 5.322 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.507 16.107 3.570 1.00 0.00 H new ATOM 396 N GLY A 38 0.495 19.074 5.829 1.00 0.00 N ATOM 397 CA GLY A 38 1.096 19.472 7.128 1.00 0.00 C ATOM 398 C GLY A 38 2.167 18.450 7.502 1.00 0.00 C ATOM 399 O GLY A 38 3.051 18.719 8.291 1.00 0.00 O ATOM 0 H GLY A 38 1.125 19.121 5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.533 20.468 7.054 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.329 19.517 7.902 1.00 0.00 H new ATOM 403 N CYS A 39 2.093 17.275 6.936 1.00 0.00 N ATOM 404 CA CYS A 39 3.106 16.229 7.253 1.00 0.00 C ATOM 405 C CYS A 39 4.466 16.634 6.684 1.00 0.00 C ATOM 406 O CYS A 39 4.576 17.562 5.907 1.00 0.00 O ATOM 407 CB CYS A 39 2.677 14.903 6.627 1.00 0.00 C ATOM 408 SG CYS A 39 3.522 13.540 7.464 1.00 0.00 S ATOM 0 H CYS A 39 1.375 16.995 6.268 1.00 0.00 H new ATOM 0 HA CYS A 39 3.183 16.121 8.335 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.597 14.782 6.711 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.917 14.896 5.564 1.00 0.00 H new ATOM 0 HG CYS A 39 2.710 12.982 8.313 1.00 0.00 H new ATOM 413 N THR A 40 5.502 15.938 7.063 1.00 0.00 N ATOM 414 CA THR A 40 6.857 16.269 6.544 1.00 0.00 C ATOM 415 C THR A 40 7.796 15.084 6.789 1.00 0.00 C ATOM 416 O THR A 40 8.998 15.241 6.872 1.00 0.00 O ATOM 417 CB THR A 40 7.393 17.505 7.271 1.00 0.00 C ATOM 418 OG1 THR A 40 6.309 18.356 7.614 1.00 0.00 O ATOM 419 CG2 THR A 40 8.364 18.255 6.357 1.00 0.00 C ATOM 0 H THR A 40 5.467 15.152 7.712 1.00 0.00 H new ATOM 0 HA THR A 40 6.800 16.474 5.475 1.00 0.00 H new ATOM 0 HB THR A 40 7.915 17.197 8.177 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.715 18.457 6.841 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.745 19.135 6.875 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.195 17.601 6.094 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.845 18.565 5.450 1.00 0.00 H new ATOM 427 N LYS A 41 7.258 13.899 6.906 1.00 0.00 N ATOM 428 CA LYS A 41 8.125 12.710 7.149 1.00 0.00 C ATOM 429 C LYS A 41 7.806 11.618 6.123 1.00 0.00 C ATOM 430 O LYS A 41 6.666 11.240 5.941 1.00 0.00 O ATOM 431 CB LYS A 41 7.870 12.172 8.559 1.00 0.00 C ATOM 432 CG LYS A 41 9.035 12.557 9.472 1.00 0.00 C ATOM 433 CD LYS A 41 8.538 12.673 10.915 1.00 0.00 C ATOM 434 CE LYS A 41 7.714 11.435 11.274 1.00 0.00 C ATOM 435 NZ LYS A 41 8.215 10.856 12.552 1.00 0.00 N ATOM 0 H LYS A 41 6.259 13.704 6.844 1.00 0.00 H new ATOM 0 HA LYS A 41 9.171 13.002 7.052 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.938 12.578 8.951 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.759 11.088 8.531 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.824 11.808 9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.467 13.504 9.148 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.384 12.769 11.595 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.932 13.572 11.031 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.662 11.702 11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.783 10.696 10.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.654 10.015 12.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.214 10.587 12.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.127 11.562 13.311 1.00 0.00 H new ATOM 449 N THR A 42 8.806 11.105 5.456 1.00 0.00 N ATOM 450 CA THR A 42 8.562 10.034 4.449 1.00 0.00 C ATOM 451 C THR A 42 9.071 8.699 4.997 1.00 0.00 C ATOM 452 O THR A 42 9.729 8.648 6.018 1.00 0.00 O ATOM 453 CB THR A 42 9.301 10.370 3.154 1.00 0.00 C ATOM 454 OG1 THR A 42 10.673 10.031 3.290 1.00 0.00 O ATOM 455 CG2 THR A 42 9.168 11.866 2.861 1.00 0.00 C ATOM 0 H THR A 42 9.781 11.382 5.566 1.00 0.00 H new ATOM 0 HA THR A 42 7.494 9.962 4.246 1.00 0.00 H new ATOM 0 HB THR A 42 8.868 9.802 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.147 10.245 2.459 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.695 12.104 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.114 12.124 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.599 12.437 3.683 1.00 0.00 H new ATOM 463 N PHE A 43 8.768 7.614 4.335 1.00 0.00 N ATOM 464 CA PHE A 43 9.233 6.288 4.833 1.00 0.00 C ATOM 465 C PHE A 43 9.548 5.371 3.650 1.00 0.00 C ATOM 466 O PHE A 43 9.813 5.822 2.553 1.00 0.00 O ATOM 467 CB PHE A 43 8.136 5.646 5.687 1.00 0.00 C ATOM 468 CG PHE A 43 7.458 6.701 6.527 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.641 7.663 5.920 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.644 6.717 7.914 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.012 8.639 6.699 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.014 7.693 8.694 1.00 0.00 C ATOM 473 CZ PHE A 43 6.197 8.654 8.086 1.00 0.00 C ATOM 0 H PHE A 43 8.221 7.589 3.475 1.00 0.00 H new ATOM 0 HA PHE A 43 10.132 6.429 5.434 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.405 5.153 5.046 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.566 4.877 6.329 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.497 7.651 4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.274 5.976 8.383 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.383 9.381 6.230 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.158 7.705 9.764 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.710 9.407 8.688 1.00 0.00 H new ATOM 483 N LYS A 44 9.520 4.084 3.866 1.00 0.00 N ATOM 484 CA LYS A 44 9.816 3.132 2.760 1.00 0.00 C ATOM 485 C LYS A 44 8.765 2.019 2.754 1.00 0.00 C ATOM 486 O LYS A 44 7.866 1.999 3.570 1.00 0.00 O ATOM 487 CB LYS A 44 11.205 2.524 2.970 1.00 0.00 C ATOM 488 CG LYS A 44 12.123 3.558 3.626 1.00 0.00 C ATOM 489 CD LYS A 44 13.551 3.011 3.691 1.00 0.00 C ATOM 490 CE LYS A 44 14.480 4.076 4.273 1.00 0.00 C ATOM 491 NZ LYS A 44 15.658 3.417 4.905 1.00 0.00 N ATOM 0 H LYS A 44 9.304 3.651 4.764 1.00 0.00 H new ATOM 0 HA LYS A 44 9.792 3.660 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.133 1.636 3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.622 2.206 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.105 4.488 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.766 3.791 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.580 2.112 4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.888 2.725 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.809 4.756 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.946 4.676 5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.290 4.142 5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.336 2.785 5.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.171 2.863 4.190 1.00 0.00 H new ATOM 505 N ARG A 45 8.870 1.094 1.838 1.00 0.00 N ATOM 506 CA ARG A 45 7.874 -0.014 1.781 1.00 0.00 C ATOM 507 C ARG A 45 7.600 -0.527 3.196 1.00 0.00 C ATOM 508 O ARG A 45 8.345 -1.322 3.733 1.00 0.00 O ATOM 509 CB ARG A 45 8.426 -1.154 0.923 1.00 0.00 C ATOM 510 CG ARG A 45 9.849 -1.488 1.373 1.00 0.00 C ATOM 511 CD ARG A 45 10.645 -2.035 0.187 1.00 0.00 C ATOM 512 NE ARG A 45 11.209 -3.368 0.540 1.00 0.00 N ATOM 513 CZ ARG A 45 10.490 -4.445 0.380 1.00 0.00 C ATOM 514 NH1 ARG A 45 9.975 -4.718 -0.788 1.00 0.00 N ATOM 515 NH2 ARG A 45 10.283 -5.248 1.388 1.00 0.00 N ATOM 0 H ARG A 45 9.601 1.058 1.128 1.00 0.00 H new ATOM 0 HA ARG A 45 6.947 0.354 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.789 -2.033 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.424 -0.866 -0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.335 -0.597 1.770 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.824 -2.223 2.178 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.001 -2.121 -0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.448 -1.346 -0.074 1.00 0.00 H new ATOM 0 HE ARG A 45 12.158 -3.439 0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.135 -4.089 -1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.413 -5.560 -0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.683 -5.034 2.301 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.721 -6.090 1.262 1.00 0.00 H new ATOM 529 N ARG A 46 6.535 -0.081 3.804 1.00 0.00 N ATOM 530 CA ARG A 46 6.215 -0.545 5.183 1.00 0.00 C ATOM 531 C ARG A 46 4.901 0.087 5.647 1.00 0.00 C ATOM 532 O ARG A 46 4.083 0.497 4.849 1.00 0.00 O ATOM 533 CB ARG A 46 7.345 -0.138 6.132 1.00 0.00 C ATOM 534 CG ARG A 46 7.930 -1.388 6.792 1.00 0.00 C ATOM 535 CD ARG A 46 8.320 -1.070 8.237 1.00 0.00 C ATOM 536 NE ARG A 46 9.024 -2.243 8.828 1.00 0.00 N ATOM 537 CZ ARG A 46 10.119 -2.066 9.517 1.00 0.00 C ATOM 538 NH1 ARG A 46 11.188 -1.597 8.933 1.00 0.00 N ATOM 539 NH2 ARG A 46 10.143 -2.359 10.788 1.00 0.00 N ATOM 0 H ARG A 46 5.873 0.585 3.405 1.00 0.00 H new ATOM 0 HA ARG A 46 6.112 -1.630 5.186 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.122 0.394 5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.967 0.545 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.201 -2.198 6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.803 -1.731 6.236 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.965 -0.192 8.267 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.431 -0.833 8.822 1.00 0.00 H new ATOM 0 HE ARG A 46 8.651 -3.183 8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.168 -1.369 7.939 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.044 -1.458 9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.307 -2.726 11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.998 -2.221 11.327 1.00 0.00 H new ATOM 553 N TYR A 47 4.691 0.165 6.932 1.00 0.00 N ATOM 554 CA TYR A 47 3.428 0.765 7.451 1.00 0.00 C ATOM 555 C TYR A 47 3.779 1.883 8.424 1.00 0.00 C ATOM 556 O TYR A 47 3.049 2.157 9.356 1.00 0.00 O ATOM 557 CB TYR A 47 2.601 -0.287 8.204 1.00 0.00 C ATOM 558 CG TYR A 47 3.337 -1.604 8.235 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.401 -1.789 9.128 1.00 0.00 C ATOM 560 CD2 TYR A 47 2.956 -2.636 7.375 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.083 -3.011 9.157 1.00 0.00 C ATOM 562 CE2 TYR A 47 3.638 -3.858 7.403 1.00 0.00 C ATOM 563 CZ TYR A 47 4.701 -4.046 8.293 1.00 0.00 C ATOM 564 OH TYR A 47 5.374 -5.251 8.322 1.00 0.00 O ATOM 0 H TYR A 47 5.341 -0.161 7.647 1.00 0.00 H new ATOM 0 HA TYR A 47 2.848 1.145 6.610 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.406 0.053 9.221 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.633 -0.414 7.719 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.694 -0.990 9.793 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.135 -2.491 6.688 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.903 -3.156 9.845 1.00 0.00 H new ATOM 0 HE2 TYR A 47 3.344 -4.656 6.737 1.00 0.00 H new ATOM 0 HH TYR A 47 4.983 -5.860 7.661 1.00 0.00 H new ATOM 574 N ASN A 48 4.894 2.522 8.233 1.00 0.00 N ATOM 575 CA ASN A 48 5.285 3.604 9.167 1.00 0.00 C ATOM 576 C ASN A 48 4.194 4.672 9.195 1.00 0.00 C ATOM 577 O ASN A 48 3.644 4.981 10.230 1.00 0.00 O ATOM 578 CB ASN A 48 6.607 4.223 8.714 1.00 0.00 C ATOM 579 CG ASN A 48 7.666 3.128 8.582 1.00 0.00 C ATOM 580 OD1 ASN A 48 8.575 3.238 7.784 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.586 2.066 9.336 1.00 0.00 N ATOM 0 H ASN A 48 5.549 2.342 7.472 1.00 0.00 H new ATOM 0 HA ASN A 48 5.410 3.191 10.168 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.474 4.732 7.759 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.934 4.975 9.433 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.287 1.329 9.255 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.823 1.973 10.006 1.00 0.00 H new ATOM 588 N ILE A 49 3.874 5.233 8.063 1.00 0.00 N ATOM 589 CA ILE A 49 2.802 6.282 8.037 1.00 0.00 C ATOM 590 C ILE A 49 1.457 5.635 8.335 1.00 0.00 C ATOM 591 O ILE A 49 0.457 6.302 8.465 1.00 0.00 O ATOM 592 CB ILE A 49 2.701 6.997 6.681 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.531 6.281 5.624 1.00 0.00 C ATOM 594 CG2 ILE A 49 3.197 8.434 6.825 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.983 4.865 5.425 1.00 0.00 C ATOM 0 H ILE A 49 4.299 5.018 7.161 1.00 0.00 H new ATOM 0 HA ILE A 49 3.066 7.024 8.791 1.00 0.00 H new ATOM 0 HB ILE A 49 1.658 6.991 6.366 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.498 6.832 4.684 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.576 6.239 5.932 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.126 8.942 5.863 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.585 8.958 7.559 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.235 8.429 7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.575 4.349 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.039 4.318 6.366 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.944 4.919 5.098 1.00 0.00 H new ATOM 607 N ARG A 50 1.404 4.344 8.455 1.00 0.00 N ATOM 608 CA ARG A 50 0.102 3.713 8.769 1.00 0.00 C ATOM 609 C ARG A 50 -0.053 3.732 10.282 1.00 0.00 C ATOM 610 O ARG A 50 -1.143 3.766 10.816 1.00 0.00 O ATOM 611 CB ARG A 50 0.065 2.275 8.248 1.00 0.00 C ATOM 612 CG ARG A 50 -0.193 2.285 6.739 1.00 0.00 C ATOM 613 CD ARG A 50 -1.112 1.118 6.371 1.00 0.00 C ATOM 614 NE ARG A 50 -0.325 -0.147 6.353 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.819 -1.230 6.889 1.00 0.00 C ATOM 616 NH1 ARG A 50 -0.626 -1.479 8.155 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.506 -2.063 6.157 1.00 0.00 N ATOM 0 H ARG A 50 2.193 3.707 8.351 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.713 4.256 8.291 1.00 0.00 H new ATOM 0 HB2 ARG A 50 1.009 1.775 8.463 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.717 1.712 8.758 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -0.651 3.229 6.444 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.750 2.204 6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.927 1.042 7.091 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.565 1.291 5.395 1.00 0.00 H new ATOM 0 HE ARG A 50 0.599 -0.167 5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.089 -0.827 8.727 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.012 -2.325 8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -1.657 -1.868 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.893 -2.910 6.574 1.00 0.00 H new ATOM 631 N SER A 51 1.051 3.746 10.972 1.00 0.00 N ATOM 632 CA SER A 51 1.012 3.804 12.452 1.00 0.00 C ATOM 633 C SER A 51 1.376 5.227 12.879 1.00 0.00 C ATOM 634 O SER A 51 1.255 5.596 14.031 1.00 0.00 O ATOM 635 CB SER A 51 2.026 2.814 13.019 1.00 0.00 C ATOM 636 OG SER A 51 1.746 2.588 14.394 1.00 0.00 O ATOM 0 H SER A 51 1.987 3.719 10.567 1.00 0.00 H new ATOM 0 HA SER A 51 0.021 3.545 12.824 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.981 1.875 12.468 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.037 3.204 12.902 1.00 0.00 H new ATOM 0 HG SER A 51 1.627 3.448 14.849 1.00 0.00 H new ATOM 642 N HIS A 52 1.807 6.033 11.943 1.00 0.00 N ATOM 643 CA HIS A 52 2.163 7.436 12.258 1.00 0.00 C ATOM 644 C HIS A 52 0.995 8.322 11.829 1.00 0.00 C ATOM 645 O HIS A 52 0.693 9.319 12.456 1.00 0.00 O ATOM 646 CB HIS A 52 3.465 7.817 11.503 1.00 0.00 C ATOM 647 CG HIS A 52 3.289 9.127 10.771 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.737 10.328 11.296 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.621 9.446 9.613 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.319 11.307 10.476 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.629 10.825 9.438 1.00 0.00 N ATOM 0 H HIS A 52 1.926 5.770 10.965 1.00 0.00 H new ATOM 0 HA HIS A 52 2.344 7.568 13.325 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.292 7.897 12.209 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.725 7.030 10.795 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.284 10.447 12.149 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.161 8.735 8.943 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.517 12.357 10.636 1.00 0.00 H new ATOM 659 N ILE A 53 0.330 7.961 10.769 1.00 0.00 N ATOM 660 CA ILE A 53 -0.820 8.779 10.315 1.00 0.00 C ATOM 661 C ILE A 53 -2.002 8.494 11.237 1.00 0.00 C ATOM 662 O ILE A 53 -2.872 9.314 11.428 1.00 0.00 O ATOM 663 CB ILE A 53 -1.192 8.402 8.873 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.111 8.897 7.906 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.527 9.044 8.500 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.628 8.814 6.467 1.00 0.00 C ATOM 0 H ILE A 53 0.534 7.138 10.201 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.561 9.837 10.345 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.273 7.317 8.803 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.162 9.925 8.146 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.791 8.294 8.014 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.787 8.774 7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.303 8.689 9.177 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.444 10.128 8.580 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.143 9.167 5.782 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.879 7.780 6.230 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.517 9.436 6.363 1.00 0.00 H new ATOM 678 N GLN A 54 -2.053 7.332 11.816 1.00 0.00 N ATOM 679 CA GLN A 54 -3.196 7.032 12.710 1.00 0.00 C ATOM 680 C GLN A 54 -3.106 7.892 13.966 1.00 0.00 C ATOM 681 O GLN A 54 -4.056 8.004 14.713 1.00 0.00 O ATOM 682 CB GLN A 54 -3.188 5.550 13.089 1.00 0.00 C ATOM 683 CG GLN A 54 -4.553 4.933 12.779 1.00 0.00 C ATOM 684 CD GLN A 54 -4.454 4.084 11.509 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.193 3.136 11.339 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.565 4.389 10.603 1.00 0.00 N ATOM 0 H GLN A 54 -1.364 6.588 11.711 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.126 7.257 12.189 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.407 5.027 12.536 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.959 5.437 14.149 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.884 4.318 13.616 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.297 5.718 12.647 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.944 5.186 10.746 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.491 3.831 9.752 1.00 0.00 H new ATOM 695 N THR A 55 -1.991 8.514 14.213 1.00 0.00 N ATOM 696 CA THR A 55 -1.909 9.366 15.422 1.00 0.00 C ATOM 697 C THR A 55 -2.044 10.827 15.012 1.00 0.00 C ATOM 698 O THR A 55 -2.654 11.620 15.701 1.00 0.00 O ATOM 699 CB THR A 55 -0.574 9.140 16.136 1.00 0.00 C ATOM 700 OG1 THR A 55 0.201 8.204 15.401 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.830 8.602 17.544 1.00 0.00 C ATOM 0 H THR A 55 -1.148 8.470 13.641 1.00 0.00 H new ATOM 0 HA THR A 55 -2.715 9.104 16.107 1.00 0.00 H new ATOM 0 HB THR A 55 -0.034 10.084 16.205 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.057 8.059 15.856 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.122 8.442 18.051 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.424 9.323 18.106 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.371 7.658 17.480 1.00 0.00 H new ATOM 709 N HIS A 56 -1.491 11.189 13.894 1.00 0.00 N ATOM 710 CA HIS A 56 -1.600 12.591 13.444 1.00 0.00 C ATOM 711 C HIS A 56 -2.639 12.680 12.333 1.00 0.00 C ATOM 712 O HIS A 56 -2.739 13.668 11.633 1.00 0.00 O ATOM 713 CB HIS A 56 -0.210 13.071 13.004 1.00 0.00 C ATOM 714 CG HIS A 56 -0.057 13.225 11.507 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.469 14.361 10.827 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.636 12.480 10.596 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.014 14.274 9.568 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.702 13.143 9.375 1.00 0.00 N ATOM 0 H HIS A 56 -0.968 10.571 13.274 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.937 13.245 14.248 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.000 14.029 13.481 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.538 12.365 13.364 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.032 15.122 11.207 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.072 11.512 10.796 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.137 15.027 8.809 1.00 0.00 H new ATOM 726 N LEU A 57 -3.431 11.649 12.177 1.00 0.00 N ATOM 727 CA LEU A 57 -4.476 11.680 11.126 1.00 0.00 C ATOM 728 C LEU A 57 -5.723 10.906 11.587 1.00 0.00 C ATOM 729 O LEU A 57 -6.711 10.854 10.883 1.00 0.00 O ATOM 730 CB LEU A 57 -3.918 11.055 9.853 1.00 0.00 C ATOM 731 CG LEU A 57 -3.846 12.100 8.752 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.377 12.438 8.500 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.471 11.532 7.476 1.00 0.00 C ATOM 0 H LEU A 57 -3.395 10.794 12.732 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.764 12.714 10.934 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.926 10.646 10.043 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.550 10.225 9.538 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.388 12.999 9.046 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.306 13.187 7.712 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.932 12.830 9.414 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.844 11.538 8.194 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.422 12.278 6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.925 10.640 7.169 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.513 11.272 7.665 1.00 0.00 H new