USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.0731 X(o=-0.073,f=-0.29) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -171:sc= 1.27 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -108:sc= -0.0972 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -171:sc= -0.0452 (180deg=-0.158) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.06 X(o=-1.1,f=-0.91) USER MOD Single : A 39 MET CE :methyl -125:sc= -1.45 (180deg=-5.3!) USER MOD Single : A 43 ASN : amide:sc= -4.12! C(o=-4.1!,f=-4.6!) USER MOD Single : A 46 THR OG1 : rot -35:sc= 0.112 USER MOD Single : A 49 GLN : amide:sc= 0.315 K(o=0.31,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -7.463 -5.267 -7.650 1.00 0.00 N ATOM 33 CA ARG A 3 -8.102 -5.688 -6.408 1.00 0.00 C ATOM 34 C ARG A 3 -7.667 -4.736 -5.300 1.00 0.00 C ATOM 35 O ARG A 3 -7.231 -3.612 -5.592 1.00 0.00 O ATOM 36 CB ARG A 3 -7.852 -7.193 -6.171 1.00 0.00 C ATOM 37 CG ARG A 3 -6.393 -7.694 -6.205 1.00 0.00 C ATOM 38 CD ARG A 3 -5.665 -7.587 -4.860 1.00 0.00 C ATOM 39 NE ARG A 3 -6.227 -8.529 -3.882 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.997 -9.845 -3.895 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.110 -10.378 -4.721 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.660 -10.644 -3.076 1.00 0.00 N ATOM 0 HA ARG A 3 -9.189 -5.612 -6.444 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.273 -7.454 -5.200 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.414 -7.748 -6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.385 -8.735 -6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.841 -7.123 -6.952 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.604 -7.792 -4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.746 -6.569 -4.478 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.829 -8.155 -3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.588 -9.781 -5.363 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.949 -11.385 -4.716 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.349 -10.256 -2.432 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.482 -11.648 -3.088 1.00 0.00 H new ATOM 56 N ARG A 4 -7.862 -5.100 -4.038 1.00 0.00 N ATOM 57 CA ARG A 4 -7.433 -4.307 -2.891 1.00 0.00 C ATOM 58 C ARG A 4 -6.547 -5.185 -2.005 1.00 0.00 C ATOM 59 O ARG A 4 -6.763 -6.396 -1.977 1.00 0.00 O ATOM 60 CB ARG A 4 -8.675 -3.795 -2.139 1.00 0.00 C ATOM 61 CG ARG A 4 -9.853 -3.295 -2.994 1.00 0.00 C ATOM 62 CD ARG A 4 -9.479 -2.101 -3.882 1.00 0.00 C ATOM 63 NE ARG A 4 -9.837 -2.317 -5.294 1.00 0.00 N ATOM 64 CZ ARG A 4 -10.912 -1.858 -5.938 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.824 -1.135 -5.295 1.00 0.00 N ATOM 66 NH2 ARG A 4 -11.057 -2.112 -7.232 1.00 0.00 N ATOM 0 H ARG A 4 -8.330 -5.968 -3.778 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.855 -3.437 -3.203 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.038 -4.599 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.363 -2.982 -1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.212 -4.110 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.677 -3.011 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.983 -1.207 -3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.407 -1.917 -3.806 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.189 -2.882 -5.843 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.704 -0.928 -4.303 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.643 -0.787 -5.793 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.350 -2.655 -7.728 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.876 -1.765 -7.731 1.00 0.00 H new ATOM 80 N VAL A 5 -5.597 -4.611 -1.255 1.00 0.00 N ATOM 81 CA VAL A 5 -4.832 -5.336 -0.232 1.00 0.00 C ATOM 82 C VAL A 5 -4.832 -4.537 1.079 1.00 0.00 C ATOM 83 O VAL A 5 -4.850 -3.302 1.031 1.00 0.00 O ATOM 84 CB VAL A 5 -3.395 -5.702 -0.671 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.397 -6.718 -1.824 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.518 -4.473 -0.970 1.00 0.00 C ATOM 0 H VAL A 5 -5.337 -3.628 -1.341 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.334 -6.291 -0.077 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.927 -6.187 0.186 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.370 -6.951 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.902 -7.630 -1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.921 -6.295 -2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.523 -4.801 -1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.969 -3.892 -1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.440 -3.855 -0.075 1.00 0.00 H new ATOM 96 N ARG A 6 -4.850 -5.185 2.245 1.00 0.00 N ATOM 97 CA ARG A 6 -5.012 -4.489 3.546 1.00 0.00 C ATOM 98 C ARG A 6 -3.719 -4.571 4.342 1.00 0.00 C ATOM 99 O ARG A 6 -3.078 -5.608 4.274 1.00 0.00 O ATOM 100 CB ARG A 6 -6.168 -5.141 4.311 1.00 0.00 C ATOM 101 CG ARG A 6 -6.233 -4.861 5.815 1.00 0.00 C ATOM 102 CD ARG A 6 -7.618 -5.237 6.349 1.00 0.00 C ATOM 103 NE ARG A 6 -8.646 -4.235 6.004 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.878 -3.103 6.681 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.153 -2.813 7.754 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.831 -2.273 6.280 1.00 0.00 N ATOM 0 H ARG A 6 -4.755 -6.197 2.327 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.240 -3.435 3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.104 -4.811 3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.108 -6.220 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.464 -5.433 6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.032 -3.807 6.008 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.909 -6.206 5.945 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.569 -5.345 7.433 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.225 -4.420 5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.420 -3.452 8.062 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.329 -1.951 8.271 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.388 -2.496 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.007 -1.411 6.796 1.00 0.00 H new ATOM 120 N ALA A 7 -3.350 -3.545 5.117 1.00 0.00 N ATOM 121 CA ALA A 7 -2.143 -3.594 5.935 1.00 0.00 C ATOM 122 C ALA A 7 -2.352 -4.408 7.203 1.00 0.00 C ATOM 123 O ALA A 7 -3.318 -4.174 7.943 1.00 0.00 O ATOM 124 CB ALA A 7 -1.707 -2.185 6.326 1.00 0.00 C ATOM 0 H ALA A 7 -3.873 -2.673 5.192 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.371 -4.074 5.333 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.805 -2.239 6.936 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.502 -1.605 5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.502 -1.703 6.895 1.00 0.00 H new ATOM 130 N ILE A 8 -1.366 -5.245 7.531 1.00 0.00 N ATOM 131 CA ILE A 8 -1.261 -5.924 8.821 1.00 0.00 C ATOM 132 C ILE A 8 -0.103 -5.380 9.674 1.00 0.00 C ATOM 133 O ILE A 8 0.070 -5.836 10.803 1.00 0.00 O ATOM 134 CB ILE A 8 -1.257 -7.464 8.667 1.00 0.00 C ATOM 135 CG1 ILE A 8 0.012 -8.013 7.972 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.588 -7.954 8.055 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.134 -8.301 6.478 1.00 0.00 C ATOM 0 H ILE A 8 -0.603 -5.473 6.893 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.164 -5.691 9.385 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.198 -7.897 9.666 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.821 -7.295 8.109 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.313 -8.932 8.475 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.565 -9.039 7.955 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.415 -7.667 8.705 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.725 -7.502 7.073 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.810 -8.681 6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.916 -9.045 6.326 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.400 -7.383 5.955 1.00 0.00 H new ATOM 149 N LEU A 9 0.645 -4.369 9.219 1.00 0.00 N ATOM 150 CA LEU A 9 1.668 -3.646 9.986 1.00 0.00 C ATOM 151 C LEU A 9 1.775 -2.219 9.441 1.00 0.00 C ATOM 152 O LEU A 9 1.461 -2.006 8.269 1.00 0.00 O ATOM 153 CB LEU A 9 3.027 -4.368 9.822 1.00 0.00 C ATOM 154 CG LEU A 9 3.369 -5.434 10.885 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.477 -6.351 10.361 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.824 -4.796 12.205 1.00 0.00 C ATOM 0 H LEU A 9 0.551 -4.017 8.266 1.00 0.00 H new ATOM 0 HA LEU A 9 1.398 -3.617 11.042 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.045 -4.844 8.842 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.816 -3.616 9.825 1.00 0.00 H new ATOM 0 HG LEU A 9 2.463 -6.009 11.079 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.715 -7.102 11.115 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.140 -6.846 9.450 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.367 -5.760 10.144 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.055 -5.579 12.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.713 -4.191 12.029 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.027 -4.165 12.598 1.00 0.00 H new ATOM 168 N PRO A 10 2.223 -1.248 10.258 1.00 0.00 N ATOM 169 CA PRO A 10 2.450 0.117 9.815 1.00 0.00 C ATOM 170 C PRO A 10 3.711 0.147 8.958 1.00 0.00 C ATOM 171 O PRO A 10 4.729 -0.454 9.326 1.00 0.00 O ATOM 172 CB PRO A 10 2.625 0.937 11.097 1.00 0.00 C ATOM 173 CG PRO A 10 3.206 -0.058 12.098 1.00 0.00 C ATOM 174 CD PRO A 10 2.752 -1.429 11.605 1.00 0.00 C ATOM 0 HA PRO A 10 1.634 0.517 9.212 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.295 1.783 10.941 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.675 1.343 11.444 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.293 0.008 12.133 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.842 0.139 13.106 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.585 -2.132 11.600 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.990 -1.843 12.266 1.00 0.00 H new ATOM 182 N TYR A 11 3.657 0.836 7.823 1.00 0.00 N ATOM 183 CA TYR A 11 4.862 1.135 7.065 1.00 0.00 C ATOM 184 C TYR A 11 5.511 2.403 7.636 1.00 0.00 C ATOM 185 O TYR A 11 5.048 2.987 8.620 1.00 0.00 O ATOM 186 CB TYR A 11 4.536 1.230 5.568 1.00 0.00 C ATOM 187 CG TYR A 11 5.760 1.397 4.679 1.00 0.00 C ATOM 188 CD1 TYR A 11 6.851 0.511 4.799 1.00 0.00 C ATOM 189 CD2 TYR A 11 5.860 2.510 3.824 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.052 0.772 4.116 1.00 0.00 C ATOM 191 CE2 TYR A 11 7.052 2.764 3.124 1.00 0.00 C ATOM 192 CZ TYR A 11 8.173 1.920 3.302 1.00 0.00 C ATOM 193 OH TYR A 11 9.374 2.218 2.735 1.00 0.00 O ATOM 0 H TYR A 11 2.796 1.195 7.411 1.00 0.00 H new ATOM 0 HA TYR A 11 5.591 0.330 7.162 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.999 0.331 5.265 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.864 2.072 5.405 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.764 -0.370 5.417 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.016 3.173 3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.885 0.092 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.112 3.605 2.449 1.00 0.00 H new ATOM 0 HH TYR A 11 9.333 3.110 2.331 1.00 0.00 H new ATOM 203 N THR A 12 6.619 2.829 7.044 1.00 0.00 N ATOM 204 CA THR A 12 7.370 4.018 7.379 1.00 0.00 C ATOM 205 C THR A 12 8.004 4.478 6.072 1.00 0.00 C ATOM 206 O THR A 12 8.983 3.878 5.633 1.00 0.00 O ATOM 207 CB THR A 12 8.406 3.661 8.455 1.00 0.00 C ATOM 208 OG1 THR A 12 7.741 3.302 9.658 1.00 0.00 O ATOM 209 CG2 THR A 12 9.375 4.812 8.728 1.00 0.00 C ATOM 0 H THR A 12 7.039 2.316 6.269 1.00 0.00 H new ATOM 0 HA THR A 12 6.761 4.821 7.794 1.00 0.00 H new ATOM 0 HB THR A 12 8.990 2.820 8.082 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.404 3.073 10.342 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.089 4.513 9.496 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.911 5.062 7.812 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.817 5.683 9.071 1.00 0.00 H new ATOM 217 N LYS A 13 7.425 5.483 5.407 1.00 0.00 N ATOM 218 CA LYS A 13 8.050 5.986 4.185 1.00 0.00 C ATOM 219 C LYS A 13 9.377 6.680 4.510 1.00 0.00 C ATOM 220 O LYS A 13 9.571 7.214 5.612 1.00 0.00 O ATOM 221 CB LYS A 13 7.087 6.834 3.329 1.00 0.00 C ATOM 222 CG LYS A 13 6.883 8.285 3.783 1.00 0.00 C ATOM 223 CD LYS A 13 6.388 9.180 2.635 1.00 0.00 C ATOM 224 CE LYS A 13 6.856 10.605 2.921 1.00 0.00 C ATOM 225 NZ LYS A 13 6.050 11.641 2.240 1.00 0.00 N ATOM 0 H LYS A 13 6.559 5.947 5.681 1.00 0.00 H new ATOM 0 HA LYS A 13 8.290 5.135 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.457 6.844 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.116 6.339 3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.163 8.312 4.601 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.822 8.679 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.784 8.832 1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.301 9.142 2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.824 10.780 3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.897 10.705 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.422 12.583 2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.100 11.499 1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.060 11.571 2.552 1.00 0.00 H new ATOM 239 N VAL A 14 10.253 6.749 3.521 1.00 0.00 N ATOM 240 CA VAL A 14 11.465 7.553 3.498 1.00 0.00 C ATOM 241 C VAL A 14 11.087 8.968 3.009 1.00 0.00 C ATOM 242 O VAL A 14 9.901 9.244 2.802 1.00 0.00 O ATOM 243 CB VAL A 14 12.513 6.811 2.637 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.047 5.574 3.379 1.00 0.00 C ATOM 245 CG2 VAL A 14 12.011 6.386 1.269 1.00 0.00 C ATOM 0 H VAL A 14 10.130 6.214 2.662 1.00 0.00 H new ATOM 0 HA VAL A 14 11.922 7.686 4.478 1.00 0.00 H new ATOM 0 HB VAL A 14 13.308 7.538 2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.783 5.066 2.756 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.514 5.884 4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.222 4.894 3.594 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.809 5.873 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.161 5.713 1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.702 7.266 0.705 1.00 0.00 H new ATOM 255 N PRO A 15 12.011 9.935 2.966 1.00 0.00 N ATOM 256 CA PRO A 15 11.722 11.296 2.529 1.00 0.00 C ATOM 257 C PRO A 15 12.050 11.486 1.050 1.00 0.00 C ATOM 258 O PRO A 15 12.805 10.703 0.480 1.00 0.00 O ATOM 259 CB PRO A 15 12.642 12.160 3.379 1.00 0.00 C ATOM 260 CG PRO A 15 13.874 11.280 3.576 1.00 0.00 C ATOM 261 CD PRO A 15 13.386 9.844 3.421 1.00 0.00 C ATOM 0 HA PRO A 15 10.667 11.546 2.643 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.892 13.095 2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.180 12.423 4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.643 11.513 2.840 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.315 11.439 4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.999 9.299 2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.449 9.306 4.367 1.00 0.00 H new ATOM 269 N ASP A 16 11.538 12.559 0.448 1.00 0.00 N ATOM 270 CA ASP A 16 11.918 13.086 -0.868 1.00 0.00 C ATOM 271 C ASP A 16 11.700 12.038 -1.972 1.00 0.00 C ATOM 272 O ASP A 16 12.515 11.913 -2.890 1.00 0.00 O ATOM 273 CB ASP A 16 13.377 13.581 -0.864 1.00 0.00 C ATOM 274 CG ASP A 16 13.658 14.833 -0.047 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.225 15.926 -0.464 1.00 0.00 O ATOM 276 OD2 ASP A 16 14.404 14.730 0.953 1.00 0.00 O ATOM 0 H ASP A 16 10.806 13.117 0.888 1.00 0.00 H new ATOM 0 HA ASP A 16 11.272 13.937 -1.083 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.011 12.777 -0.489 1.00 0.00 H new ATOM 0 HB3 ASP A 16 13.678 13.769 -1.895 1.00 0.00 H new ATOM 281 N THR A 17 10.652 11.225 -1.858 1.00 0.00 N ATOM 282 CA THR A 17 10.521 9.961 -2.581 1.00 0.00 C ATOM 283 C THR A 17 9.067 9.680 -2.958 1.00 0.00 C ATOM 284 O THR A 17 8.119 10.183 -2.343 1.00 0.00 O ATOM 285 CB THR A 17 11.079 8.811 -1.717 1.00 0.00 C ATOM 286 OG1 THR A 17 10.821 9.091 -0.356 1.00 0.00 O ATOM 287 CG2 THR A 17 12.587 8.605 -1.897 1.00 0.00 C ATOM 0 H THR A 17 9.858 11.429 -1.252 1.00 0.00 H new ATOM 0 HA THR A 17 11.094 10.035 -3.506 1.00 0.00 H new ATOM 0 HB THR A 17 10.582 7.896 -2.040 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.658 9.332 0.093 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.920 7.783 -1.264 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.800 8.369 -2.940 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.115 9.516 -1.616 1.00 0.00 H new ATOM 295 N ASP A 18 8.893 8.766 -3.908 1.00 0.00 N ATOM 296 CA ASP A 18 7.619 8.329 -4.468 1.00 0.00 C ATOM 297 C ASP A 18 7.005 7.258 -3.562 1.00 0.00 C ATOM 298 O ASP A 18 6.431 6.282 -4.041 1.00 0.00 O ATOM 299 CB ASP A 18 7.845 7.780 -5.887 1.00 0.00 C ATOM 300 CG ASP A 18 8.478 8.806 -6.828 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.720 8.959 -6.795 1.00 0.00 O ATOM 302 OD2 ASP A 18 7.753 9.514 -7.561 1.00 0.00 O ATOM 0 H ASP A 18 9.685 8.282 -4.332 1.00 0.00 H new ATOM 0 HA ASP A 18 6.930 9.171 -4.527 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.486 6.900 -5.833 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.891 7.454 -6.301 1.00 0.00 H new ATOM 307 N GLU A 19 7.180 7.379 -2.247 1.00 0.00 N ATOM 308 CA GLU A 19 6.588 6.497 -1.259 1.00 0.00 C ATOM 309 C GLU A 19 5.501 7.254 -0.499 1.00 0.00 C ATOM 310 O GLU A 19 5.394 8.483 -0.572 1.00 0.00 O ATOM 311 CB GLU A 19 7.647 5.975 -0.285 1.00 0.00 C ATOM 312 CG GLU A 19 8.490 4.836 -0.860 1.00 0.00 C ATOM 313 CD GLU A 19 9.463 4.251 0.164 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.266 4.443 1.389 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.436 3.583 -0.262 1.00 0.00 O ATOM 0 H GLU A 19 7.754 8.115 -1.835 1.00 0.00 H new ATOM 0 HA GLU A 19 6.151 5.638 -1.769 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.305 6.796 -0.000 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.155 5.630 0.625 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.830 4.047 -1.221 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.050 5.202 -1.720 1.00 0.00 H new ATOM 322 N ILE A 20 4.711 6.509 0.266 1.00 0.00 N ATOM 323 CA ILE A 20 3.544 6.944 1.019 1.00 0.00 C ATOM 324 C ILE A 20 3.518 6.109 2.306 1.00 0.00 C ATOM 325 O ILE A 20 3.948 4.953 2.283 1.00 0.00 O ATOM 326 CB ILE A 20 2.274 6.757 0.144 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.182 5.346 -0.499 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.230 7.850 -0.938 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.978 5.110 -1.421 1.00 0.00 C ATOM 0 H ILE A 20 4.884 5.511 0.384 1.00 0.00 H new ATOM 0 HA ILE A 20 3.580 8.001 1.284 1.00 0.00 H new ATOM 0 HB ILE A 20 1.409 6.849 0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.093 5.167 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.155 4.604 0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.339 7.719 -1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.202 8.831 -0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.118 7.776 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.014 4.094 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.055 5.248 -0.857 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.008 5.820 -2.248 1.00 0.00 H new ATOM 341 N SER A 21 3.088 6.683 3.436 1.00 0.00 N ATOM 342 CA SER A 21 3.014 5.964 4.708 1.00 0.00 C ATOM 343 C SER A 21 1.629 6.001 5.351 1.00 0.00 C ATOM 344 O SER A 21 0.820 6.910 5.105 1.00 0.00 O ATOM 345 CB SER A 21 4.072 6.510 5.663 1.00 0.00 C ATOM 346 OG SER A 21 3.871 7.866 5.994 1.00 0.00 O ATOM 0 H SER A 21 2.783 7.655 3.492 1.00 0.00 H new ATOM 0 HA SER A 21 3.210 4.913 4.495 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.070 5.915 6.576 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.056 6.395 5.209 1.00 0.00 H new ATOM 0 HG SER A 21 4.576 8.161 6.608 1.00 0.00 H new ATOM 352 N PHE A 22 1.393 5.034 6.240 1.00 0.00 N ATOM 353 CA PHE A 22 0.187 4.898 7.039 1.00 0.00 C ATOM 354 C PHE A 22 0.440 3.914 8.182 1.00 0.00 C ATOM 355 O PHE A 22 1.559 3.445 8.408 1.00 0.00 O ATOM 356 CB PHE A 22 -1.003 4.424 6.180 1.00 0.00 C ATOM 357 CG PHE A 22 -2.380 5.026 6.458 1.00 0.00 C ATOM 358 CD1 PHE A 22 -2.673 5.793 7.605 1.00 0.00 C ATOM 359 CD2 PHE A 22 -3.409 4.794 5.530 1.00 0.00 C ATOM 360 CE1 PHE A 22 -3.980 6.249 7.850 1.00 0.00 C ATOM 361 CE2 PHE A 22 -4.710 5.270 5.755 1.00 0.00 C ATOM 362 CZ PHE A 22 -5.002 5.989 6.925 1.00 0.00 C ATOM 0 H PHE A 22 2.071 4.295 6.426 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.068 5.875 7.449 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.759 4.620 5.136 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.084 3.343 6.291 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.884 6.033 8.303 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.195 4.240 4.628 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.198 6.801 8.752 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.487 5.083 5.028 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.006 6.339 7.112 1.00 0.00 H new ATOM 372 N LEU A 23 -0.626 3.627 8.925 1.00 0.00 N ATOM 373 CA LEU A 23 -0.594 2.777 10.110 1.00 0.00 C ATOM 374 C LEU A 23 -0.954 1.337 9.731 1.00 0.00 C ATOM 375 O LEU A 23 -1.383 1.073 8.612 1.00 0.00 O ATOM 376 CB LEU A 23 -1.564 3.316 11.179 1.00 0.00 C ATOM 377 CG LEU A 23 -1.205 4.661 11.845 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.237 4.708 12.360 1.00 0.00 C ATOM 379 CD2 LEU A 23 -1.478 5.891 10.971 1.00 0.00 C ATOM 0 H LEU A 23 -1.557 3.988 8.714 1.00 0.00 H new ATOM 0 HA LEU A 23 0.413 2.785 10.526 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.548 3.418 10.721 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.654 2.564 11.963 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.884 4.711 12.696 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.429 5.679 12.817 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.385 3.922 13.101 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.925 4.557 11.529 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.198 6.793 11.515 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.892 5.823 10.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.538 5.932 10.722 1.00 0.00 H new ATOM 391 N LYS A 24 -0.829 0.377 10.655 1.00 0.00 N ATOM 392 CA LYS A 24 -1.496 -0.912 10.531 1.00 0.00 C ATOM 393 C LYS A 24 -3.007 -0.700 10.339 1.00 0.00 C ATOM 394 O LYS A 24 -3.565 0.322 10.757 1.00 0.00 O ATOM 395 CB LYS A 24 -1.174 -1.716 11.802 1.00 0.00 C ATOM 396 CG LYS A 24 -1.819 -3.104 11.833 1.00 0.00 C ATOM 397 CD LYS A 24 -1.268 -3.950 12.989 1.00 0.00 C ATOM 398 CE LYS A 24 -1.933 -5.330 13.125 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.408 -5.255 13.178 1.00 0.00 N ATOM 0 H LYS A 24 -0.267 0.476 11.500 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.147 -1.466 9.660 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.093 -1.826 11.888 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.507 -1.151 12.673 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.899 -3.003 11.936 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.636 -3.614 10.887 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.196 -4.087 12.847 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.399 -3.401 13.922 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.636 -5.955 12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.566 -5.817 14.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.795 -6.189 13.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.695 -4.563 13.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.774 -4.960 12.250 1.00 0.00 H new ATOM 413 N GLY A 25 -3.675 -1.696 9.756 1.00 0.00 N ATOM 414 CA GLY A 25 -5.122 -1.710 9.654 1.00 0.00 C ATOM 415 C GLY A 25 -5.644 -0.776 8.569 1.00 0.00 C ATOM 416 O GLY A 25 -6.844 -0.502 8.550 1.00 0.00 O ATOM 0 H GLY A 25 -3.222 -2.512 9.344 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.458 -2.726 9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.553 -1.423 10.613 1.00 0.00 H new ATOM 420 N ASP A 26 -4.780 -0.268 7.691 1.00 0.00 N ATOM 421 CA ASP A 26 -5.148 0.568 6.556 1.00 0.00 C ATOM 422 C ASP A 26 -5.425 -0.281 5.305 1.00 0.00 C ATOM 423 O ASP A 26 -5.526 -1.507 5.404 1.00 0.00 O ATOM 424 CB ASP A 26 -4.123 1.692 6.385 1.00 0.00 C ATOM 425 CG ASP A 26 -3.123 1.439 5.277 1.00 0.00 C ATOM 426 OD1 ASP A 26 -2.108 0.776 5.556 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.419 1.948 4.179 1.00 0.00 O ATOM 0 H ASP A 26 -3.776 -0.434 7.754 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.097 1.069 6.744 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.650 2.624 6.181 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.586 1.828 7.324 1.00 0.00 H new ATOM 432 N MET A 27 -5.666 0.357 4.160 1.00 0.00 N ATOM 433 CA MET A 27 -6.128 -0.243 2.922 1.00 0.00 C ATOM 434 C MET A 27 -5.460 0.463 1.752 1.00 0.00 C ATOM 435 O MET A 27 -5.372 1.692 1.702 1.00 0.00 O ATOM 436 CB MET A 27 -7.631 -0.039 2.760 1.00 0.00 C ATOM 437 CG MET A 27 -8.461 -1.294 2.947 1.00 0.00 C ATOM 438 SD MET A 27 -10.095 -1.062 2.164 1.00 0.00 S ATOM 439 CE MET A 27 -10.402 -2.633 1.320 1.00 0.00 C ATOM 0 H MET A 27 -5.534 1.365 4.073 1.00 0.00 H new ATOM 0 HA MET A 27 -5.889 -1.306 2.945 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.962 0.711 3.479 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.825 0.365 1.766 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.951 -2.150 2.504 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.581 -1.509 4.009 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.367 -2.592 0.816 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.616 -2.811 0.586 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.407 -3.443 2.049 1.00 0.00 H new ATOM 449 N PHE A 28 -5.180 -0.343 0.737 1.00 0.00 N ATOM 450 CA PHE A 28 -4.525 0.067 -0.498 1.00 0.00 C ATOM 451 C PHE A 28 -5.247 -0.492 -1.714 1.00 0.00 C ATOM 452 O PHE A 28 -5.869 -1.558 -1.636 1.00 0.00 O ATOM 453 CB PHE A 28 -3.090 -0.450 -0.493 1.00 0.00 C ATOM 454 CG PHE A 28 -2.268 0.029 0.678 1.00 0.00 C ATOM 455 CD1 PHE A 28 -1.935 1.392 0.791 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.880 -0.881 1.679 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.203 1.843 1.897 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.060 -0.439 2.730 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.723 0.920 2.840 1.00 0.00 C ATOM 0 H PHE A 28 -5.411 -1.336 0.751 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.543 1.155 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.108 -1.540 -0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.601 -0.142 -1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.243 2.089 0.026 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.209 -1.909 1.639 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.008 2.898 2.024 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.687 -1.146 3.456 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.094 1.256 3.651 1.00 0.00 H new ATOM 469 N ILE A 29 -5.121 0.189 -2.850 1.00 0.00 N ATOM 470 CA ILE A 29 -5.703 -0.251 -4.117 1.00 0.00 C ATOM 471 C ILE A 29 -4.561 -0.612 -5.068 1.00 0.00 C ATOM 472 O ILE A 29 -3.720 0.235 -5.346 1.00 0.00 O ATOM 473 CB ILE A 29 -6.700 0.803 -4.661 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.046 2.085 -5.221 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.732 1.150 -3.572 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.058 3.037 -5.852 1.00 0.00 C ATOM 0 H ILE A 29 -4.609 1.068 -2.919 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.307 -1.149 -3.989 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.189 0.341 -5.518 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.521 2.601 -4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.298 1.811 -5.965 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.432 1.891 -3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.277 0.250 -3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.218 1.554 -2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.541 3.920 -6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.565 2.535 -6.676 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.791 3.337 -5.103 1.00 0.00 H new ATOM 488 N VAL A 30 -4.459 -1.861 -5.526 1.00 0.00 N ATOM 489 CA VAL A 30 -3.423 -2.229 -6.493 1.00 0.00 C ATOM 490 C VAL A 30 -3.693 -1.444 -7.776 1.00 0.00 C ATOM 491 O VAL A 30 -4.792 -1.519 -8.341 1.00 0.00 O ATOM 492 CB VAL A 30 -3.266 -3.760 -6.684 1.00 0.00 C ATOM 493 CG1 VAL A 30 -4.581 -4.521 -6.812 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.288 -4.054 -7.830 1.00 0.00 C ATOM 0 H VAL A 30 -5.073 -2.626 -5.247 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.440 -1.950 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.839 -4.148 -5.759 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.375 -5.583 -6.942 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.175 -4.374 -5.910 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.134 -4.150 -7.675 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.186 -5.132 -7.954 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.668 -3.617 -8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.315 -3.622 -7.597 1.00 0.00 H new ATOM 504 N HIS A 31 -2.705 -0.653 -8.196 1.00 0.00 N ATOM 505 CA HIS A 31 -2.746 0.132 -9.409 1.00 0.00 C ATOM 506 C HIS A 31 -1.723 -0.398 -10.407 1.00 0.00 C ATOM 507 O HIS A 31 -2.027 -0.405 -11.604 1.00 0.00 O ATOM 508 CB HIS A 31 -2.509 1.614 -9.087 1.00 0.00 C ATOM 509 CG HIS A 31 -3.750 2.466 -9.153 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.739 2.421 -10.117 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.013 3.527 -8.335 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.588 3.436 -9.886 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.162 4.154 -8.835 1.00 0.00 N ATOM 0 H HIS A 31 -1.832 -0.545 -7.679 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.733 0.046 -9.864 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.080 1.693 -8.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.771 2.012 -9.783 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.444 3.826 -7.467 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.479 3.643 -10.460 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.595 5.001 -8.468 1.00 0.00 H new ATOM 521 N ASN A 32 -0.551 -0.860 -9.956 1.00 0.00 N ATOM 522 CA ASN A 32 0.400 -1.600 -10.783 1.00 0.00 C ATOM 523 C ASN A 32 1.178 -2.587 -9.927 1.00 0.00 C ATOM 524 O ASN A 32 1.152 -2.508 -8.698 1.00 0.00 O ATOM 525 CB ASN A 32 1.403 -0.676 -11.488 1.00 0.00 C ATOM 526 CG ASN A 32 1.872 -1.299 -12.797 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.075 -1.421 -13.721 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.109 -1.753 -12.887 1.00 0.00 N ATOM 0 H ASN A 32 -0.236 -0.727 -8.995 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.183 -2.121 -11.542 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.940 0.291 -11.684 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.259 -0.494 -10.838 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.421 -2.218 -13.740 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.752 -1.639 -12.104 1.00 0.00 H new ATOM 535 N GLU A 33 1.912 -3.461 -10.598 1.00 0.00 N ATOM 536 CA GLU A 33 2.609 -4.621 -10.065 1.00 0.00 C ATOM 537 C GLU A 33 4.034 -4.543 -10.603 1.00 0.00 C ATOM 538 O GLU A 33 4.235 -4.383 -11.810 1.00 0.00 O ATOM 539 CB GLU A 33 1.886 -5.903 -10.506 1.00 0.00 C ATOM 540 CG GLU A 33 0.541 -6.053 -9.778 1.00 0.00 C ATOM 541 CD GLU A 33 -0.378 -7.058 -10.469 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.113 -8.278 -10.365 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.391 -6.644 -11.090 1.00 0.00 O ATOM 0 H GLU A 33 2.046 -3.371 -11.605 1.00 0.00 H new ATOM 0 HA GLU A 33 2.626 -4.636 -8.975 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.720 -5.879 -11.583 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.515 -6.769 -10.299 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.719 -6.372 -8.751 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.046 -5.083 -9.729 1.00 0.00 H new ATOM 550 N LEU A 34 5.004 -4.523 -9.696 1.00 0.00 N ATOM 551 CA LEU A 34 6.430 -4.360 -10.002 1.00 0.00 C ATOM 552 C LEU A 34 7.143 -5.731 -9.962 1.00 0.00 C ATOM 553 O LEU A 34 6.498 -6.763 -10.126 1.00 0.00 O ATOM 554 CB LEU A 34 7.009 -3.270 -9.075 1.00 0.00 C ATOM 555 CG LEU A 34 6.384 -1.881 -9.346 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.220 -1.073 -8.067 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.214 -1.057 -10.327 1.00 0.00 C ATOM 0 H LEU A 34 4.820 -4.622 -8.698 1.00 0.00 H new ATOM 0 HA LEU A 34 6.595 -4.005 -11.019 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.834 -3.549 -8.036 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.089 -3.214 -9.213 1.00 0.00 H new ATOM 0 HG LEU A 34 5.405 -2.083 -9.781 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.778 -0.105 -8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.569 -1.611 -7.378 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.195 -0.924 -7.604 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.736 -0.091 -10.486 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.213 -0.905 -9.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.286 -1.587 -11.277 1.00 0.00 H new ATOM 569 N GLU A 35 8.480 -5.748 -9.867 1.00 0.00 N ATOM 570 CA GLU A 35 9.346 -6.933 -9.864 1.00 0.00 C ATOM 571 C GLU A 35 10.462 -6.665 -8.860 1.00 0.00 C ATOM 572 O GLU A 35 11.551 -6.217 -9.247 1.00 0.00 O ATOM 573 CB GLU A 35 9.954 -7.151 -11.257 1.00 0.00 C ATOM 574 CG GLU A 35 8.934 -7.687 -12.266 1.00 0.00 C ATOM 575 CD GLU A 35 8.698 -9.200 -12.173 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.276 -9.877 -11.297 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.013 -9.760 -13.060 1.00 0.00 O ATOM 0 H GLU A 35 9.016 -4.884 -9.785 1.00 0.00 H new ATOM 0 HA GLU A 35 8.777 -7.824 -9.598 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.362 -6.209 -11.623 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.787 -7.850 -11.181 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.985 -7.172 -12.116 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.273 -7.444 -13.273 1.00 0.00 H new ATOM 584 N ASP A 36 10.121 -6.788 -7.577 1.00 0.00 N ATOM 585 CA ASP A 36 10.886 -6.302 -6.416 1.00 0.00 C ATOM 586 C ASP A 36 10.162 -6.471 -5.058 1.00 0.00 C ATOM 587 O ASP A 36 10.718 -6.119 -4.013 1.00 0.00 O ATOM 588 CB ASP A 36 11.297 -4.827 -6.607 1.00 0.00 C ATOM 589 CG ASP A 36 10.144 -3.877 -6.929 1.00 0.00 C ATOM 590 OD1 ASP A 36 8.968 -4.287 -6.820 1.00 0.00 O ATOM 591 OD2 ASP A 36 10.449 -2.746 -7.379 1.00 0.00 O ATOM 0 H ASP A 36 9.257 -7.254 -7.299 1.00 0.00 H new ATOM 0 HA ASP A 36 11.771 -6.937 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.791 -4.482 -5.699 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.031 -4.770 -7.411 1.00 0.00 H new ATOM 596 N GLY A 37 8.941 -7.001 -5.018 1.00 0.00 N ATOM 597 CA GLY A 37 8.075 -7.060 -3.840 1.00 0.00 C ATOM 598 C GLY A 37 7.413 -5.717 -3.511 1.00 0.00 C ATOM 599 O GLY A 37 6.783 -5.597 -2.461 1.00 0.00 O ATOM 0 H GLY A 37 8.509 -7.420 -5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.301 -7.809 -4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.661 -7.389 -2.982 1.00 0.00 H new ATOM 603 N TRP A 38 7.541 -4.699 -4.362 1.00 0.00 N ATOM 604 CA TRP A 38 6.778 -3.465 -4.253 1.00 0.00 C ATOM 605 C TRP A 38 5.544 -3.533 -5.157 1.00 0.00 C ATOM 606 O TRP A 38 5.450 -4.364 -6.062 1.00 0.00 O ATOM 607 CB TRP A 38 7.684 -2.272 -4.588 1.00 0.00 C ATOM 608 CG TRP A 38 8.793 -2.068 -3.603 1.00 0.00 C ATOM 609 CD1 TRP A 38 9.980 -2.712 -3.553 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.759 -1.232 -2.422 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.674 -2.329 -2.422 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.936 -1.448 -1.658 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.804 -0.342 -1.908 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.129 -0.828 -0.416 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.959 0.264 -0.654 1.00 0.00 C ATOM 616 CH2 TRP A 38 9.120 0.007 0.097 1.00 0.00 C ATOM 0 H TRP A 38 8.185 -4.712 -5.153 1.00 0.00 H new ATOM 0 HA TRP A 38 6.421 -3.332 -3.232 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.112 -2.418 -5.580 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.078 -1.367 -4.633 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.333 -3.420 -4.288 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.610 -2.655 -2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.925 -0.118 -2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.041 -0.989 0.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.194 0.922 -0.268 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.238 0.453 1.073 1.00 0.00 H new ATOM 627 N MET A 39 4.596 -2.625 -4.953 1.00 0.00 N ATOM 628 CA MET A 39 3.470 -2.391 -5.856 1.00 0.00 C ATOM 629 C MET A 39 3.322 -0.885 -6.032 1.00 0.00 C ATOM 630 O MET A 39 3.841 -0.127 -5.213 1.00 0.00 O ATOM 631 CB MET A 39 2.194 -2.993 -5.258 1.00 0.00 C ATOM 632 CG MET A 39 2.251 -4.522 -5.207 1.00 0.00 C ATOM 633 SD MET A 39 0.837 -5.276 -4.369 1.00 0.00 S ATOM 634 CE MET A 39 1.159 -4.697 -2.682 1.00 0.00 C ATOM 0 H MET A 39 4.587 -2.015 -4.135 1.00 0.00 H new ATOM 0 HA MET A 39 3.643 -2.863 -6.823 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.046 -2.602 -4.251 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.334 -2.682 -5.851 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.307 -4.909 -6.225 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.167 -4.826 -4.700 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.197 -5.551 -2.005 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.112 -4.169 -2.654 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.361 -4.022 -2.370 1.00 0.00 H new ATOM 644 N TRP A 40 2.592 -0.434 -7.054 1.00 0.00 N ATOM 645 CA TRP A 40 2.022 0.917 -7.052 1.00 0.00 C ATOM 646 C TRP A 40 0.590 0.870 -6.522 1.00 0.00 C ATOM 647 O TRP A 40 -0.198 0.037 -6.990 1.00 0.00 O ATOM 648 CB TRP A 40 2.040 1.530 -8.452 1.00 0.00 C ATOM 649 CG TRP A 40 1.926 3.023 -8.447 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.795 3.762 -8.534 1.00 0.00 C ATOM 651 CD2 TRP A 40 3.012 3.978 -8.301 1.00 0.00 C ATOM 652 NE1 TRP A 40 1.114 5.106 -8.495 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.476 5.296 -8.351 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.403 3.840 -8.129 1.00 0.00 C ATOM 655 CZ2 TRP A 40 3.298 6.429 -8.268 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.234 4.973 -8.035 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.684 6.264 -8.121 1.00 0.00 C ATOM 0 H TRP A 40 2.382 -0.980 -7.890 1.00 0.00 H new ATOM 0 HA TRP A 40 2.633 1.544 -6.403 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.965 1.245 -8.954 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.219 1.112 -9.035 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.204 3.362 -8.621 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.432 5.861 -8.564 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.838 2.853 -8.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.869 7.419 -8.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.298 4.850 -7.896 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.328 7.129 -8.074 1.00 0.00 H new ATOM 668 N VAL A 41 0.234 1.764 -5.595 1.00 0.00 N ATOM 669 CA VAL A 41 -1.099 1.848 -5.008 1.00 0.00 C ATOM 670 C VAL A 41 -1.502 3.311 -4.799 1.00 0.00 C ATOM 671 O VAL A 41 -0.685 4.223 -4.957 1.00 0.00 O ATOM 672 CB VAL A 41 -1.218 1.021 -3.693 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.665 -0.413 -3.797 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.650 1.735 -2.457 1.00 0.00 C ATOM 0 H VAL A 41 0.880 2.462 -5.227 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.799 1.401 -5.713 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.295 0.934 -3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.786 -0.920 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.210 -0.958 -4.568 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.393 -0.377 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.769 1.097 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.408 1.944 -2.612 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.186 2.671 -2.299 1.00 0.00 H new ATOM 684 N THR A 42 -2.746 3.520 -4.365 1.00 0.00 N ATOM 685 CA THR A 42 -3.151 4.739 -3.681 1.00 0.00 C ATOM 686 C THR A 42 -3.371 4.422 -2.196 1.00 0.00 C ATOM 687 O THR A 42 -3.911 3.361 -1.851 1.00 0.00 O ATOM 688 CB THR A 42 -4.430 5.315 -4.307 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.388 5.338 -5.716 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.623 6.731 -3.799 1.00 0.00 C ATOM 0 H THR A 42 -3.500 2.843 -4.481 1.00 0.00 H new ATOM 0 HA THR A 42 -2.368 5.490 -3.782 1.00 0.00 H new ATOM 0 HB THR A 42 -5.258 4.668 -4.018 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.225 5.711 -6.062 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.528 7.154 -4.235 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.715 6.719 -2.713 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.765 7.340 -4.083 1.00 0.00 H new ATOM 698 N ASN A 43 -2.975 5.360 -1.334 1.00 0.00 N ATOM 699 CA ASN A 43 -3.236 5.409 0.099 1.00 0.00 C ATOM 700 C ASN A 43 -4.635 5.994 0.304 1.00 0.00 C ATOM 701 O ASN A 43 -4.842 7.195 0.093 1.00 0.00 O ATOM 702 CB ASN A 43 -2.184 6.324 0.778 1.00 0.00 C ATOM 703 CG ASN A 43 -1.377 5.661 1.873 1.00 0.00 C ATOM 704 OD1 ASN A 43 -0.289 5.172 1.624 1.00 0.00 O ATOM 705 ND2 ASN A 43 -1.802 5.647 3.122 1.00 0.00 N ATOM 0 H ASN A 43 -2.425 6.161 -1.645 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.176 4.412 0.536 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.499 6.694 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.694 7.191 1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.223 5.233 3.853 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.709 6.050 3.357 1.00 0.00 H new ATOM 712 N LEU A 44 -5.597 5.189 0.773 1.00 0.00 N ATOM 713 CA LEU A 44 -6.984 5.648 0.972 1.00 0.00 C ATOM 714 C LEU A 44 -7.124 6.790 1.991 1.00 0.00 C ATOM 715 O LEU A 44 -8.198 7.374 2.109 1.00 0.00 O ATOM 716 CB LEU A 44 -7.912 4.494 1.399 1.00 0.00 C ATOM 717 CG LEU A 44 -8.185 3.401 0.350 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.384 2.572 0.836 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.529 3.959 -1.031 1.00 0.00 C ATOM 0 H LEU A 44 -5.442 4.212 1.023 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.284 6.032 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.481 4.019 2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.868 4.921 1.702 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.274 2.812 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.602 1.788 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.148 2.120 1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.255 3.219 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.710 3.135 -1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.424 4.577 -0.961 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.699 4.563 -1.396 1.00 0.00 H new ATOM 731 N ARG A 45 -6.062 7.133 2.730 1.00 0.00 N ATOM 732 CA ARG A 45 -6.031 8.285 3.633 1.00 0.00 C ATOM 733 C ARG A 45 -6.440 9.569 2.914 1.00 0.00 C ATOM 734 O ARG A 45 -7.037 10.449 3.535 1.00 0.00 O ATOM 735 CB ARG A 45 -4.614 8.423 4.225 1.00 0.00 C ATOM 736 CG ARG A 45 -4.471 9.534 5.285 1.00 0.00 C ATOM 737 CD ARG A 45 -3.235 9.364 6.197 1.00 0.00 C ATOM 738 NE ARG A 45 -2.006 8.945 5.490 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.377 9.633 4.528 1.00 0.00 C ATOM 740 NH1 ARG A 45 -1.708 10.884 4.243 1.00 0.00 N ATOM 741 NH2 ARG A 45 -0.414 9.077 3.812 1.00 0.00 N ATOM 0 H ARG A 45 -5.187 6.608 2.716 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.750 8.121 4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.326 7.472 4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.912 8.619 3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.411 10.499 4.782 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.368 9.552 5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.042 10.308 6.707 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.465 8.628 6.967 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.599 8.049 5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.457 11.344 4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.214 11.387 3.506 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.140 8.110 3.989 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.055 9.615 3.083 1.00 0.00 H new ATOM 755 N THR A 46 -6.029 9.745 1.657 1.00 0.00 N ATOM 756 CA THR A 46 -6.028 11.076 1.063 1.00 0.00 C ATOM 757 C THR A 46 -5.868 11.079 -0.459 1.00 0.00 C ATOM 758 O THR A 46 -5.914 12.154 -1.049 1.00 0.00 O ATOM 759 CB THR A 46 -4.976 11.914 1.821 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.131 13.296 1.601 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.554 11.446 1.554 1.00 0.00 C ATOM 0 H THR A 46 -5.700 8.999 1.045 1.00 0.00 H new ATOM 0 HA THR A 46 -7.009 11.536 1.183 1.00 0.00 H new ATOM 0 HB THR A 46 -5.161 11.745 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.434 13.449 0.682 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.855 12.070 2.111 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.447 10.409 1.871 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.339 11.524 0.488 1.00 0.00 H new ATOM 769 N ASP A 47 -5.714 9.920 -1.100 1.00 0.00 N ATOM 770 CA ASP A 47 -5.410 9.766 -2.523 1.00 0.00 C ATOM 771 C ASP A 47 -3.941 10.084 -2.846 1.00 0.00 C ATOM 772 O ASP A 47 -3.592 10.318 -4.000 1.00 0.00 O ATOM 773 CB ASP A 47 -6.413 10.477 -3.460 1.00 0.00 C ATOM 774 CG ASP A 47 -6.708 9.612 -4.689 1.00 0.00 C ATOM 775 OD1 ASP A 47 -5.946 9.616 -5.678 1.00 0.00 O ATOM 776 OD2 ASP A 47 -7.731 8.886 -4.655 1.00 0.00 O ATOM 0 H ASP A 47 -5.802 9.024 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.546 8.706 -2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.339 10.682 -2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.007 11.438 -3.774 1.00 0.00 H new ATOM 781 N GLU A 48 -3.060 10.096 -1.836 1.00 0.00 N ATOM 782 CA GLU A 48 -1.613 10.105 -2.057 1.00 0.00 C ATOM 783 C GLU A 48 -1.238 8.776 -2.726 1.00 0.00 C ATOM 784 O GLU A 48 -1.760 7.725 -2.347 1.00 0.00 O ATOM 785 CB GLU A 48 -0.860 10.288 -0.724 1.00 0.00 C ATOM 786 CG GLU A 48 -0.709 11.767 -0.323 1.00 0.00 C ATOM 787 CD GLU A 48 0.002 11.961 1.027 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.263 11.187 1.974 1.00 0.00 O ATOM 789 OE2 GLU A 48 0.794 12.926 1.173 1.00 0.00 O ATOM 0 H GLU A 48 -3.330 10.100 -0.852 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.330 10.939 -2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.391 9.755 0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.128 9.835 -0.805 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.151 12.291 -1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.696 12.226 -0.275 1.00 0.00 H new ATOM 796 N GLN A 49 -0.332 8.815 -3.704 1.00 0.00 N ATOM 797 CA GLN A 49 0.019 7.681 -4.556 1.00 0.00 C ATOM 798 C GLN A 49 1.527 7.482 -4.508 1.00 0.00 C ATOM 799 O GLN A 49 2.273 8.435 -4.266 1.00 0.00 O ATOM 800 CB GLN A 49 -0.452 7.956 -5.992 1.00 0.00 C ATOM 801 CG GLN A 49 -1.983 7.900 -6.088 1.00 0.00 C ATOM 802 CD GLN A 49 -2.523 8.350 -7.440 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.811 8.384 -8.444 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.794 8.694 -7.538 1.00 0.00 N ATOM 0 H GLN A 49 0.192 9.660 -3.931 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.470 6.773 -4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.099 8.936 -6.313 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.014 7.222 -6.669 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.314 6.880 -5.894 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.412 8.528 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.394 8.670 -6.713 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.176 8.984 -8.438 1.00 0.00 H new ATOM 813 N GLY A 50 1.988 6.259 -4.746 1.00 0.00 N ATOM 814 CA GLY A 50 3.384 5.914 -4.572 1.00 0.00 C ATOM 815 C GLY A 50 3.532 4.441 -4.229 1.00 0.00 C ATOM 816 O GLY A 50 2.665 3.613 -4.533 1.00 0.00 O ATOM 0 H GLY A 50 1.403 5.486 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.936 6.138 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.819 6.523 -3.779 1.00 0.00 H new ATOM 820 N LEU A 51 4.669 4.114 -3.623 1.00 0.00 N ATOM 821 CA LEU A 51 5.171 2.766 -3.385 1.00 0.00 C ATOM 822 C LEU A 51 4.938 2.313 -1.939 1.00 0.00 C ATOM 823 O LEU A 51 5.090 3.109 -1.009 1.00 0.00 O ATOM 824 CB LEU A 51 6.667 2.755 -3.735 1.00 0.00 C ATOM 825 CG LEU A 51 6.938 2.919 -5.241 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.427 3.140 -5.505 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.470 1.697 -6.032 1.00 0.00 C ATOM 0 H LEU A 51 5.303 4.827 -3.263 1.00 0.00 H new ATOM 0 HA LEU A 51 4.628 2.059 -4.013 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.166 3.558 -3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.107 1.818 -3.393 1.00 0.00 H new ATOM 0 HG LEU A 51 6.374 3.791 -5.572 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.594 3.253 -6.576 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.758 4.041 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.993 2.283 -5.138 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.677 1.848 -7.091 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.000 0.812 -5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.398 1.559 -5.888 1.00 0.00 H new ATOM 839 N ILE A 52 4.622 1.022 -1.780 1.00 0.00 N ATOM 840 CA ILE A 52 4.431 0.248 -0.552 1.00 0.00 C ATOM 841 C ILE A 52 4.978 -1.167 -0.821 1.00 0.00 C ATOM 842 O ILE A 52 4.969 -1.603 -1.980 1.00 0.00 O ATOM 843 CB ILE A 52 2.935 0.193 -0.150 1.00 0.00 C ATOM 844 CG1 ILE A 52 2.065 -0.719 -1.041 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.291 1.592 -0.058 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.774 -2.087 -0.412 1.00 0.00 C ATOM 0 H ILE A 52 4.479 0.432 -2.600 1.00 0.00 H new ATOM 0 HA ILE A 52 4.959 0.716 0.278 1.00 0.00 H new ATOM 0 HB ILE A 52 2.955 -0.256 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.121 -0.216 -1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.567 -0.866 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.244 1.492 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.816 2.186 0.691 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.358 2.088 -1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.158 -2.676 -1.091 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.713 -2.610 -0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.244 -1.949 0.530 1.00 0.00 H new ATOM 858 N VAL A 53 5.428 -1.879 0.216 1.00 0.00 N ATOM 859 CA VAL A 53 5.974 -3.229 0.086 1.00 0.00 C ATOM 860 C VAL A 53 4.866 -4.238 0.393 1.00 0.00 C ATOM 861 O VAL A 53 4.080 -4.031 1.329 1.00 0.00 O ATOM 862 CB VAL A 53 7.232 -3.376 0.971 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.941 -3.361 2.479 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.010 -4.650 0.635 1.00 0.00 C ATOM 0 H VAL A 53 5.423 -1.531 1.175 1.00 0.00 H new ATOM 0 HA VAL A 53 6.309 -3.428 -0.932 1.00 0.00 H new ATOM 0 HB VAL A 53 7.831 -2.495 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.875 -3.469 3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.467 -2.417 2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.274 -4.186 2.729 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.888 -4.720 1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.372 -5.519 0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.325 -4.620 -0.408 1.00 0.00 H new ATOM 874 N GLU A 54 4.802 -5.331 -0.375 1.00 0.00 N ATOM 875 CA GLU A 54 3.714 -6.294 -0.254 1.00 0.00 C ATOM 876 C GLU A 54 3.840 -7.173 0.996 1.00 0.00 C ATOM 877 O GLU A 54 2.864 -7.775 1.441 1.00 0.00 O ATOM 878 CB GLU A 54 3.521 -7.093 -1.550 1.00 0.00 C ATOM 879 CG GLU A 54 4.555 -8.170 -1.883 1.00 0.00 C ATOM 880 CD GLU A 54 4.230 -8.865 -3.215 1.00 0.00 C ATOM 881 OE1 GLU A 54 3.037 -8.995 -3.583 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.182 -9.295 -3.911 1.00 0.00 O ATOM 0 H GLU A 54 5.494 -5.567 -1.086 1.00 0.00 H new ATOM 0 HA GLU A 54 2.795 -5.727 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.542 -7.570 -1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.495 -6.386 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.546 -7.720 -1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.584 -8.909 -1.082 1.00 0.00 H new ATOM 889 N ASP A 55 5.020 -7.176 1.619 1.00 0.00 N ATOM 890 CA ASP A 55 5.333 -7.977 2.804 1.00 0.00 C ATOM 891 C ASP A 55 4.445 -7.629 4.006 1.00 0.00 C ATOM 892 O ASP A 55 4.281 -8.416 4.939 1.00 0.00 O ATOM 893 CB ASP A 55 6.791 -7.719 3.182 1.00 0.00 C ATOM 894 CG ASP A 55 7.227 -8.552 4.387 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.229 -9.797 4.284 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.544 -7.944 5.439 1.00 0.00 O ATOM 0 H ASP A 55 5.805 -6.606 1.305 1.00 0.00 H new ATOM 0 HA ASP A 55 5.154 -9.024 2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.432 -7.949 2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.926 -6.661 3.405 1.00 0.00 H new ATOM 901 N LEU A 56 3.872 -6.423 3.994 1.00 0.00 N ATOM 902 CA LEU A 56 3.160 -5.817 5.112 1.00 0.00 C ATOM 903 C LEU A 56 1.644 -5.791 4.890 1.00 0.00 C ATOM 904 O LEU A 56 0.927 -5.236 5.733 1.00 0.00 O ATOM 905 CB LEU A 56 3.719 -4.402 5.339 1.00 0.00 C ATOM 906 CG LEU A 56 5.221 -4.335 5.675 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.626 -2.868 5.862 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.605 -5.117 6.937 1.00 0.00 C ATOM 0 H LEU A 56 3.895 -5.821 3.171 1.00 0.00 H new ATOM 0 HA LEU A 56 3.320 -6.424 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.537 -3.809 4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.161 -3.934 6.150 1.00 0.00 H new ATOM 0 HG LEU A 56 5.749 -4.798 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.688 -2.811 6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.430 -2.316 4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.048 -2.432 6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.677 -5.024 7.110 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.063 -4.715 7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.348 -6.168 6.806 1.00 0.00 H new ATOM 920 N VAL A 57 1.150 -6.371 3.790 1.00 0.00 N ATOM 921 CA VAL A 57 -0.263 -6.372 3.427 1.00 0.00 C ATOM 922 C VAL A 57 -0.768 -7.807 3.210 1.00 0.00 C ATOM 923 O VAL A 57 0.019 -8.753 3.229 1.00 0.00 O ATOM 924 CB VAL A 57 -0.522 -5.428 2.232 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.157 -3.967 2.542 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.267 -5.845 0.992 1.00 0.00 C ATOM 0 H VAL A 57 1.738 -6.862 3.116 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.850 -5.972 4.254 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.593 -5.505 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.359 -3.348 1.668 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.754 -3.613 3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.901 -3.902 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.055 -5.154 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.334 -5.826 1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.024 -6.854 0.698 1.00 0.00 H new ATOM 936 N GLU A 58 -2.081 -7.977 3.051 1.00 0.00 N ATOM 937 CA GLU A 58 -2.754 -9.256 2.851 1.00 0.00 C ATOM 938 C GLU A 58 -3.717 -9.178 1.667 1.00 0.00 C ATOM 939 O GLU A 58 -4.281 -8.118 1.350 1.00 0.00 O ATOM 940 CB GLU A 58 -3.510 -9.689 4.129 1.00 0.00 C ATOM 941 CG GLU A 58 -4.488 -8.604 4.626 1.00 0.00 C ATOM 942 CD GLU A 58 -5.608 -9.087 5.546 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.368 -10.006 5.165 1.00 0.00 O ATOM 944 OE2 GLU A 58 -5.802 -8.510 6.643 1.00 0.00 O ATOM 0 H GLU A 58 -2.731 -7.191 3.059 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.993 -10.005 2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.061 -10.608 3.929 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.790 -9.914 4.916 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.916 -7.840 5.152 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.939 -8.123 3.758 1.00 0.00 H new ATOM 951 N GLU A 59 -3.939 -10.339 1.055 1.00 0.00 N ATOM 952 CA GLU A 59 -4.849 -10.548 -0.050 1.00 0.00 C ATOM 953 C GLU A 59 -6.298 -10.619 0.436 1.00 0.00 C ATOM 954 O GLU A 59 -6.919 -11.681 0.528 1.00 0.00 O ATOM 955 CB GLU A 59 -4.512 -11.852 -0.813 1.00 0.00 C ATOM 956 CG GLU A 59 -3.499 -11.787 -1.959 1.00 0.00 C ATOM 957 CD GLU A 59 -3.821 -12.899 -2.983 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.895 -12.835 -3.639 1.00 0.00 O ATOM 959 OE2 GLU A 59 -3.081 -13.903 -3.092 1.00 0.00 O ATOM 0 H GLU A 59 -3.462 -11.196 1.336 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.734 -9.698 -0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.144 -12.576 -0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.443 -12.250 -1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.538 -10.810 -2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.487 -11.912 -1.574 1.00 0.00 H new ATOM 966 N VAL A 60 -6.892 -9.462 0.668 1.00 0.00 N ATOM 967 CA VAL A 60 -8.328 -9.359 0.881 1.00 0.00 C ATOM 968 C VAL A 60 -9.054 -9.447 -0.472 1.00 0.00 C ATOM 969 O VAL A 60 -8.443 -9.248 -1.524 1.00 0.00 O ATOM 970 CB VAL A 60 -8.633 -8.025 1.567 1.00 0.00 C ATOM 971 CG1 VAL A 60 -9.943 -8.069 2.352 1.00 0.00 C ATOM 972 CG2 VAL A 60 -7.579 -7.580 2.574 1.00 0.00 C ATOM 0 H VAL A 60 -6.398 -8.571 0.714 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.674 -10.175 1.515 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.671 -7.326 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.118 -7.101 2.822 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.766 -8.298 1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.881 -8.839 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.874 -6.627 3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.489 -8.329 3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.619 -7.466 2.070 1.00 0.00 H new