USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 24 MET CE :methyl 162:sc= -0.13 (180deg=-0.619) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0704) USER MOD Single : A 4 ASN : amide:sc= -0.687 K(o=-0.69,f=-5.9!) USER MOD Single : A 5 LYS NZ :NH3+ 178:sc= 0.687 (180deg=0.681) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0.824 (180deg=0.718) USER MOD Single : A 19 ASN : amide:sc= -0.523 K(o=-0.52,f=-4.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0.483 (180deg=0.478) USER MOD Single : A 26 MET CE :methyl -175:sc= 0 (180deg=-0.0187) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.017 (180deg=-0.284) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.76 K(o=0.76,f=-3.6!) USER MOD Single : A 46 SER OG : rot -20:sc= 1.27 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0604 K(o=0.06,f=-4.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 60 ASN : amide:sc= -5.73! C(o=-5.7!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -7.071 4.959 -3.363 1.00 0.00 N ATOM 41 CA LYS A 2 -7.503 3.757 -2.672 1.00 0.00 C ATOM 42 C LYS A 2 -6.378 2.721 -2.705 1.00 0.00 C ATOM 43 O LYS A 2 -5.720 2.547 -3.730 1.00 0.00 O ATOM 44 CB LYS A 2 -8.778 3.195 -3.302 1.00 0.00 C ATOM 45 CG LYS A 2 -9.868 4.230 -3.546 1.00 0.00 C ATOM 46 CD LYS A 2 -10.368 4.826 -2.239 1.00 0.00 C ATOM 47 CE LYS A 2 -11.498 5.817 -2.478 1.00 0.00 C ATOM 48 NZ LYS A 2 -11.034 7.023 -3.217 1.00 0.00 N ATOM 0 HA LYS A 2 -7.730 4.005 -1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.523 2.724 -4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.175 2.413 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.482 5.024 -4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.699 3.767 -4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.714 4.028 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.546 5.326 -1.727 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.294 5.330 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.924 6.119 -1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.790 7.737 -3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.193 7.416 -2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.794 6.760 -4.194 1.00 0.00 H new ATOM 62 N CYS A 3 -6.195 2.057 -1.575 1.00 0.00 N ATOM 63 CA CYS A 3 -5.162 1.040 -1.462 1.00 0.00 C ATOM 64 C CYS A 3 -5.833 -0.284 -1.091 1.00 0.00 C ATOM 65 O CYS A 3 -6.873 -0.297 -0.436 1.00 0.00 O ATOM 66 CB CYS A 3 -4.082 1.436 -0.453 1.00 0.00 C ATOM 67 SG CYS A 3 -3.171 2.967 -0.865 1.00 0.00 S ATOM 0 H CYS A 3 -6.744 2.202 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.648 0.932 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.546 1.559 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.368 0.617 -0.367 1.00 0.00 H new ATOM 73 N ASN A 4 -5.209 -1.369 -1.528 1.00 0.00 N ATOM 74 CA ASN A 4 -5.784 -2.691 -1.339 1.00 0.00 C ATOM 75 C ASN A 4 -5.519 -3.155 0.094 1.00 0.00 C ATOM 76 O ASN A 4 -4.575 -2.698 0.736 1.00 0.00 O ATOM 77 CB ASN A 4 -5.240 -3.693 -2.342 1.00 0.00 C ATOM 78 CG ASN A 4 -5.699 -3.448 -3.752 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.801 -2.939 -3.988 1.00 0.00 O ATOM 80 ND2 ASN A 4 -4.898 -3.882 -4.690 1.00 0.00 N ATOM 0 H ASN A 4 -4.311 -1.360 -2.012 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.859 -2.628 -1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.151 -3.666 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.542 -4.696 -2.040 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.173 -3.808 -5.670 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.999 -4.294 -4.442 1.00 0.00 H new ATOM 87 N LYS A 5 -6.371 -4.061 0.554 1.00 0.00 N ATOM 88 CA LYS A 5 -6.200 -4.649 1.871 1.00 0.00 C ATOM 89 C LYS A 5 -6.435 -6.158 1.786 1.00 0.00 C ATOM 90 O LYS A 5 -5.487 -6.930 1.644 1.00 0.00 O ATOM 91 CB LYS A 5 -7.151 -4.008 2.883 1.00 0.00 C ATOM 92 CG LYS A 5 -6.937 -2.515 3.091 1.00 0.00 C ATOM 93 CD LYS A 5 -5.627 -2.241 3.816 1.00 0.00 C ATOM 94 CE LYS A 5 -5.334 -0.749 3.884 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.322 -0.429 4.926 1.00 0.00 N ATOM 0 H LYS A 5 -7.182 -4.402 0.037 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.182 -4.464 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.177 -4.173 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.038 -4.516 3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.934 -2.008 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.767 -2.103 3.666 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.675 -2.651 4.825 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.811 -2.751 3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.977 -0.405 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.256 -0.207 4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.126 0.592 4.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.687 -0.703 5.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.445 -0.952 4.730 1.00 0.00 H new ATOM 109 N LEU A 6 -7.702 -6.533 1.876 1.00 0.00 N ATOM 110 CA LEU A 6 -8.075 -7.936 1.794 1.00 0.00 C ATOM 111 C LEU A 6 -8.332 -8.304 0.332 1.00 0.00 C ATOM 112 O LEU A 6 -9.019 -7.577 -0.384 1.00 0.00 O ATOM 113 CB LEU A 6 -9.309 -8.219 2.658 1.00 0.00 C ATOM 114 CG LEU A 6 -9.785 -9.678 2.661 1.00 0.00 C ATOM 115 CD1 LEU A 6 -8.741 -10.565 3.325 1.00 0.00 C ATOM 116 CD2 LEU A 6 -11.118 -9.777 3.388 1.00 0.00 C ATOM 0 H LEU A 6 -8.484 -5.891 2.005 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.260 -8.550 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.090 -7.923 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.127 -7.587 2.312 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.920 -10.019 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.087 -11.599 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.802 -10.496 2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.585 -10.237 4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.455 -10.813 3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.999 -9.433 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.856 -9.156 2.881 1.00 0.00 H new ATOM 128 N VAL A 7 -7.770 -9.437 -0.068 1.00 0.00 N ATOM 129 CA VAL A 7 -7.992 -9.949 -1.411 1.00 0.00 C ATOM 130 C VAL A 7 -9.483 -10.229 -1.603 1.00 0.00 C ATOM 131 O VAL A 7 -10.199 -10.495 -0.641 1.00 0.00 O ATOM 132 CB VAL A 7 -7.182 -11.231 -1.678 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.690 -10.949 -1.584 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.579 -12.326 -0.700 1.00 0.00 C ATOM 0 H VAL A 7 -7.162 -10.014 0.514 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.655 -9.194 -2.121 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.405 -11.574 -2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.134 -11.866 -1.776 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.415 -10.197 -2.323 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.451 -10.582 -0.586 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.996 -13.224 -0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.385 -11.991 0.319 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.640 -12.548 -0.814 1.00 0.00 H new ATOM 144 N PRO A 8 -9.918 -10.160 -2.891 1.00 0.00 N ATOM 145 CA PRO A 8 -8.993 -9.902 -3.981 1.00 0.00 C ATOM 146 C PRO A 8 -8.760 -8.398 -4.157 1.00 0.00 C ATOM 147 O PRO A 8 -7.629 -7.963 -4.369 1.00 0.00 O ATOM 148 CB PRO A 8 -9.673 -10.530 -5.202 1.00 0.00 C ATOM 149 CG PRO A 8 -11.132 -10.376 -4.935 1.00 0.00 C ATOM 150 CD PRO A 8 -11.277 -10.482 -3.440 1.00 0.00 C ATOM 0 HA PRO A 8 -8.002 -10.323 -3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.382 -10.024 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.398 -11.579 -5.314 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.499 -9.416 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.708 -11.150 -5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.028 -9.786 -3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.595 -11.482 -3.145 1.00 0.00 H new ATOM 158 N ILE A 9 -9.847 -7.650 -4.064 1.00 0.00 N ATOM 159 CA ILE A 9 -9.846 -6.268 -4.516 1.00 0.00 C ATOM 160 C ILE A 9 -10.077 -5.344 -3.319 1.00 0.00 C ATOM 161 O ILE A 9 -9.712 -4.170 -3.359 1.00 0.00 O ATOM 162 CB ILE A 9 -10.924 -6.013 -5.586 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.718 -6.944 -6.784 1.00 0.00 C ATOM 164 CG2 ILE A 9 -10.900 -4.558 -6.027 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.377 -6.779 -7.462 1.00 0.00 C ATOM 0 H ILE A 9 -10.736 -7.973 -3.682 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.877 -6.062 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.901 -6.224 -5.152 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.822 -7.977 -6.452 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.508 -6.763 -7.513 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.668 -4.394 -6.783 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.093 -3.914 -5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.922 -4.321 -6.446 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.306 -7.472 -8.300 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.277 -5.757 -7.826 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.580 -6.990 -6.749 1.00 0.00 H new ATOM 177 N ALA A 10 -10.678 -5.909 -2.283 1.00 0.00 N ATOM 178 CA ALA A 10 -11.136 -5.112 -1.159 1.00 0.00 C ATOM 179 C ALA A 10 -10.088 -4.048 -0.831 1.00 0.00 C ATOM 180 O ALA A 10 -8.897 -4.348 -0.749 1.00 0.00 O ATOM 181 CB ALA A 10 -11.425 -6.030 0.033 1.00 0.00 C ATOM 0 H ALA A 10 -10.858 -6.909 -2.198 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.063 -4.596 -1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.769 -5.433 0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.197 -6.750 -0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.515 -6.562 0.312 1.00 0.00 H new ATOM 187 N TYR A 11 -10.567 -2.824 -0.657 1.00 0.00 N ATOM 188 CA TYR A 11 -9.677 -1.684 -0.528 1.00 0.00 C ATOM 189 C TYR A 11 -10.175 -0.720 0.552 1.00 0.00 C ATOM 190 O TYR A 11 -11.337 -0.780 0.954 1.00 0.00 O ATOM 191 CB TYR A 11 -9.545 -0.957 -1.867 1.00 0.00 C ATOM 192 CG TYR A 11 -10.855 -0.428 -2.410 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.290 0.852 -2.098 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.651 -1.210 -3.234 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.485 1.339 -2.590 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.848 -0.733 -3.732 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.262 0.544 -3.407 1.00 0.00 C ATOM 198 OH TYR A 11 -14.453 1.024 -3.902 1.00 0.00 O ATOM 0 H TYR A 11 -11.560 -2.598 -0.602 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.696 -2.053 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.849 -0.126 -1.751 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.109 -1.638 -2.598 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.684 1.478 -1.460 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.330 -2.209 -3.491 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.810 2.337 -2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.457 -1.355 -4.372 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.875 0.338 -4.461 1.00 0.00 H new ATOM 208 N LYS A 12 -9.273 0.146 0.989 1.00 0.00 N ATOM 209 CA LYS A 12 -9.631 1.180 1.946 1.00 0.00 C ATOM 210 C LYS A 12 -9.228 2.547 1.389 1.00 0.00 C ATOM 211 O LYS A 12 -8.347 2.636 0.534 1.00 0.00 O ATOM 212 CB LYS A 12 -8.960 0.928 3.297 1.00 0.00 C ATOM 213 CG LYS A 12 -9.587 -0.197 4.109 1.00 0.00 C ATOM 214 CD LYS A 12 -8.915 -0.340 5.466 1.00 0.00 C ATOM 215 CE LYS A 12 -9.587 -1.416 6.307 1.00 0.00 C ATOM 216 NZ LYS A 12 -8.987 -1.517 7.666 1.00 0.00 N ATOM 0 H LYS A 12 -8.295 0.153 0.699 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.709 1.160 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.908 0.696 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.995 1.846 3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.650 -0.000 4.246 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.505 -1.135 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.863 -0.588 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.952 0.613 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.651 -1.195 6.396 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.502 -2.378 5.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.473 -2.261 8.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.978 -1.753 7.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.090 -0.607 8.160 1.00 0.00 H new ATOM 230 N THR A 13 -9.892 3.576 1.894 1.00 0.00 N ATOM 231 CA THR A 13 -9.683 4.921 1.387 1.00 0.00 C ATOM 232 C THR A 13 -8.476 5.569 2.069 1.00 0.00 C ATOM 233 O THR A 13 -8.409 5.627 3.297 1.00 0.00 O ATOM 234 CB THR A 13 -10.926 5.806 1.600 1.00 0.00 C ATOM 235 OG1 THR A 13 -12.049 5.224 0.926 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.684 7.205 1.058 1.00 0.00 C ATOM 0 H THR A 13 -10.575 3.505 2.649 1.00 0.00 H new ATOM 0 HA THR A 13 -9.497 4.838 0.316 1.00 0.00 H new ATOM 0 HB THR A 13 -11.128 5.872 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.840 5.786 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.573 7.816 1.217 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.837 7.655 1.576 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.468 7.150 -0.009 1.00 0.00 H new ATOM 244 N CYS A 14 -7.551 6.039 1.243 1.00 0.00 N ATOM 245 CA CYS A 14 -6.349 6.675 1.751 1.00 0.00 C ATOM 246 C CYS A 14 -6.741 8.016 2.375 1.00 0.00 C ATOM 247 O CYS A 14 -7.646 8.689 1.887 1.00 0.00 O ATOM 248 CB CYS A 14 -5.292 6.840 0.658 1.00 0.00 C ATOM 249 SG CYS A 14 -4.637 5.273 -0.021 1.00 0.00 S ATOM 0 H CYS A 14 -7.611 5.991 0.226 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.893 6.042 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.721 7.421 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.462 7.420 1.060 1.00 0.00 H new ATOM 255 N PRO A 15 -6.021 8.373 3.472 1.00 0.00 N ATOM 256 CA PRO A 15 -6.227 9.659 4.118 1.00 0.00 C ATOM 257 C PRO A 15 -5.632 10.794 3.281 1.00 0.00 C ATOM 258 O PRO A 15 -4.707 10.575 2.502 1.00 0.00 O ATOM 259 CB PRO A 15 -5.532 9.512 5.475 1.00 0.00 C ATOM 260 CG PRO A 15 -4.413 8.561 5.217 1.00 0.00 C ATOM 261 CD PRO A 15 -4.940 7.591 4.194 1.00 0.00 C ATOM 0 HA PRO A 15 -7.281 9.915 4.231 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.163 10.471 5.838 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.215 9.126 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.531 9.083 4.845 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.117 8.046 6.131 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.156 7.268 3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.343 6.694 4.664 1.00 0.00 H new ATOM 269 N GLU A 16 -6.187 11.981 3.474 1.00 0.00 N ATOM 270 CA GLU A 16 -5.655 13.169 2.827 1.00 0.00 C ATOM 271 C GLU A 16 -4.183 13.358 3.193 1.00 0.00 C ATOM 272 O GLU A 16 -3.802 13.203 4.353 1.00 0.00 O ATOM 273 CB GLU A 16 -6.468 14.405 3.219 1.00 0.00 C ATOM 274 CG GLU A 16 -6.002 15.698 2.564 1.00 0.00 C ATOM 275 CD GLU A 16 -6.878 16.855 2.956 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.809 16.647 3.695 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.552 17.966 2.607 1.00 0.00 O ATOM 0 H GLU A 16 -6.999 12.146 4.069 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.731 13.038 1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.513 14.236 2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.425 14.525 4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.972 15.904 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.011 15.583 1.480 1.00 0.00 H new ATOM 285 N GLY A 17 -3.392 13.690 2.184 1.00 0.00 N ATOM 286 CA GLY A 17 -1.965 13.882 2.382 1.00 0.00 C ATOM 287 C GLY A 17 -1.180 12.640 1.955 1.00 0.00 C ATOM 288 O GLY A 17 0.022 12.717 1.703 1.00 0.00 O ATOM 0 H GLY A 17 -3.712 13.831 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.628 14.745 1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.766 14.099 3.431 1.00 0.00 H new ATOM 292 N LYS A 18 -1.891 11.524 1.887 1.00 0.00 N ATOM 293 CA LYS A 18 -1.321 10.306 1.338 1.00 0.00 C ATOM 294 C LYS A 18 -1.827 10.110 -0.092 1.00 0.00 C ATOM 295 O LYS A 18 -2.931 10.536 -0.428 1.00 0.00 O ATOM 296 CB LYS A 18 -1.672 9.099 2.208 1.00 0.00 C ATOM 297 CG LYS A 18 -1.020 9.104 3.584 1.00 0.00 C ATOM 298 CD LYS A 18 -1.153 7.748 4.264 1.00 0.00 C ATOM 299 CE LYS A 18 -0.223 7.638 5.463 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.237 6.271 6.053 1.00 0.00 N ATOM 0 H LYS A 18 -2.857 11.438 2.203 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.235 10.396 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.754 9.059 2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.377 8.190 1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.034 9.363 3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.482 9.872 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.184 7.600 4.586 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.925 6.957 3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.793 7.892 5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.520 8.363 6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.548 6.177 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.139 6.115 6.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.129 5.565 5.297 1.00 0.00 H new ATOM 314 N ASN A 19 -0.998 9.463 -0.896 1.00 0.00 N ATOM 315 CA ASN A 19 -1.262 9.361 -2.322 1.00 0.00 C ATOM 316 C ASN A 19 -0.985 7.931 -2.788 1.00 0.00 C ATOM 317 O ASN A 19 -1.815 7.323 -3.462 1.00 0.00 O ATOM 318 CB ASN A 19 -0.442 10.359 -3.121 1.00 0.00 C ATOM 319 CG ASN A 19 -0.744 10.350 -4.592 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.440 9.386 -5.304 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.268 11.451 -5.068 1.00 0.00 N ATOM 0 H ASN A 19 -0.141 9.003 -0.588 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.311 9.602 -2.496 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.622 11.360 -2.729 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.617 10.145 -2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.443 11.541 -6.069 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.501 12.219 -4.438 1.00 0.00 H new ATOM 328 N LEU A 20 0.186 7.435 -2.412 1.00 0.00 N ATOM 329 CA LEU A 20 0.713 6.224 -3.014 1.00 0.00 C ATOM 330 C LEU A 20 0.198 5.009 -2.241 1.00 0.00 C ATOM 331 O LEU A 20 -0.162 5.121 -1.071 1.00 0.00 O ATOM 332 CB LEU A 20 2.247 6.255 -3.032 1.00 0.00 C ATOM 333 CG LEU A 20 2.867 7.535 -3.607 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.386 7.454 -3.542 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.398 7.728 -5.041 1.00 0.00 C ATOM 0 H LEU A 20 0.784 7.851 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 20 0.372 6.156 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.609 6.121 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.605 5.404 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 20 2.546 8.392 -3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.817 8.367 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.700 7.339 -2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.730 6.598 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.839 8.638 -5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.707 6.874 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.311 7.811 -5.060 1.00 0.00 H new ATOM 347 N CYS A 21 0.179 3.875 -2.927 1.00 0.00 N ATOM 348 CA CYS A 21 -0.223 2.628 -2.300 1.00 0.00 C ATOM 349 C CYS A 21 0.987 1.693 -2.271 1.00 0.00 C ATOM 350 O CYS A 21 1.653 1.501 -3.287 1.00 0.00 O ATOM 351 CB CYS A 21 -1.417 1.994 -3.018 1.00 0.00 C ATOM 352 SG CYS A 21 -2.983 2.927 -2.873 1.00 0.00 S ATOM 0 H CYS A 21 0.436 3.794 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.556 2.821 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.172 1.885 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.570 0.990 -2.621 1.00 0.00 H new ATOM 358 N TYR A 22 1.234 1.136 -1.093 1.00 0.00 N ATOM 359 CA TYR A 22 2.393 0.281 -0.901 1.00 0.00 C ATOM 360 C TYR A 22 1.974 -1.113 -0.428 1.00 0.00 C ATOM 361 O TYR A 22 0.880 -1.288 0.106 1.00 0.00 O ATOM 362 CB TYR A 22 3.360 0.913 0.104 1.00 0.00 C ATOM 363 CG TYR A 22 2.884 0.845 1.539 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.163 -0.260 2.330 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.159 1.887 2.096 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.731 -0.327 3.640 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.722 1.831 3.406 1.00 0.00 C ATOM 368 CZ TYR A 22 2.011 0.721 4.175 1.00 0.00 C ATOM 369 OH TYR A 22 1.579 0.661 5.480 1.00 0.00 O ATOM 0 H TYR A 22 0.652 1.260 -0.264 1.00 0.00 H new ATOM 0 HA TYR A 22 2.900 0.177 -1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.326 0.413 0.028 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.519 1.957 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.727 -1.082 1.914 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.932 2.756 1.497 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.956 -1.195 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.158 2.651 3.826 1.00 0.00 H new ATOM 0 HH TYR A 22 1.088 1.480 5.700 1.00 0.00 H new ATOM 379 N LYS A 23 2.865 -2.068 -0.643 1.00 0.00 N ATOM 380 CA LYS A 23 2.697 -3.392 -0.068 1.00 0.00 C ATOM 381 C LYS A 23 4.010 -3.836 0.580 1.00 0.00 C ATOM 382 O LYS A 23 5.089 -3.453 0.127 1.00 0.00 O ATOM 383 CB LYS A 23 2.252 -4.394 -1.134 1.00 0.00 C ATOM 384 CG LYS A 23 3.239 -4.573 -2.280 1.00 0.00 C ATOM 385 CD LYS A 23 2.743 -5.605 -3.282 1.00 0.00 C ATOM 386 CE LYS A 23 1.299 -5.339 -3.681 1.00 0.00 C ATOM 387 NZ LYS A 23 0.822 -6.296 -4.716 1.00 0.00 N ATOM 0 H LYS A 23 3.706 -1.952 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 23 1.919 -3.353 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.086 -5.361 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.295 -4.070 -1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.392 -3.618 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.206 -4.883 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.377 -5.588 -4.169 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.825 -6.603 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.661 -5.409 -2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.209 -4.321 -4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.148 -6.049 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.445 -6.248 -5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.835 -7.261 -4.329 1.00 0.00 H new ATOM 401 N MET A 24 3.878 -4.635 1.626 1.00 0.00 N ATOM 402 CA MET A 24 5.038 -5.085 2.377 1.00 0.00 C ATOM 403 C MET A 24 5.276 -6.581 2.173 1.00 0.00 C ATOM 404 O MET A 24 4.330 -7.368 2.164 1.00 0.00 O ATOM 405 CB MET A 24 4.857 -4.769 3.860 1.00 0.00 C ATOM 406 CG MET A 24 4.877 -3.285 4.196 1.00 0.00 C ATOM 407 SD MET A 24 4.533 -2.961 5.938 1.00 0.00 S ATOM 408 CE MET A 24 5.895 -3.823 6.717 1.00 0.00 C ATOM 0 H MET A 24 2.984 -4.984 1.973 1.00 0.00 H new ATOM 0 HA MET A 24 5.914 -4.553 2.007 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.910 -5.192 4.196 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.646 -5.267 4.424 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.852 -2.872 3.939 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.140 -2.768 3.582 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.015 -3.465 7.740 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.689 -4.893 6.729 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.812 -3.636 6.157 1.00 0.00 H new ATOM 418 N PHE A 25 6.545 -6.929 2.015 1.00 0.00 N ATOM 419 CA PHE A 25 6.936 -8.329 1.970 1.00 0.00 C ATOM 420 C PHE A 25 7.849 -8.680 3.147 1.00 0.00 C ATOM 421 O PHE A 25 8.325 -7.795 3.855 1.00 0.00 O ATOM 422 CB PHE A 25 7.706 -8.535 0.664 1.00 0.00 C ATOM 423 CG PHE A 25 6.876 -8.282 -0.595 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.784 -7.025 -1.110 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.227 -9.313 -1.202 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.013 -6.790 -2.277 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.455 -9.077 -2.370 1.00 0.00 C ATOM 428 CZ PHE A 25 5.365 -7.820 -2.883 1.00 0.00 C ATOM 0 H PHE A 25 7.315 -6.267 1.917 1.00 0.00 H new ATOM 0 HA PHE A 25 6.053 -8.965 2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.571 -7.872 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.087 -9.556 0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.299 -6.206 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.299 -10.311 -0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.941 -5.792 -2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.939 -9.895 -2.851 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.779 -7.640 -3.772 1.00 0.00 H new ATOM 438 N MET A 26 8.064 -9.976 3.320 1.00 0.00 N ATOM 439 CA MET A 26 9.141 -10.447 4.175 1.00 0.00 C ATOM 440 C MET A 26 10.178 -11.233 3.368 1.00 0.00 C ATOM 441 O MET A 26 9.825 -11.984 2.462 1.00 0.00 O ATOM 442 CB MET A 26 8.575 -11.310 5.302 1.00 0.00 C ATOM 443 CG MET A 26 7.641 -10.572 6.251 1.00 0.00 C ATOM 444 SD MET A 26 7.000 -11.635 7.560 1.00 0.00 S ATOM 445 CE MET A 26 5.975 -10.477 8.464 1.00 0.00 C ATOM 0 H MET A 26 7.512 -10.714 2.883 1.00 0.00 H new ATOM 0 HA MET A 26 9.640 -9.580 4.609 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.038 -12.151 4.864 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.403 -11.725 5.876 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.173 -9.732 6.698 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.808 -10.157 5.685 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.579 -10.961 9.356 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.572 -9.613 8.755 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.149 -10.151 7.831 1.00 0.00 H new ATOM 455 N MET A 27 11.437 -11.030 3.726 1.00 0.00 N ATOM 456 CA MET A 27 12.535 -11.561 2.936 1.00 0.00 C ATOM 457 C MET A 27 12.299 -13.033 2.590 1.00 0.00 C ATOM 458 O MET A 27 12.727 -13.502 1.538 1.00 0.00 O ATOM 459 CB MET A 27 13.853 -11.395 3.691 1.00 0.00 C ATOM 460 CG MET A 27 14.404 -9.976 3.691 1.00 0.00 C ATOM 461 SD MET A 27 14.738 -9.360 2.029 1.00 0.00 S ATOM 462 CE MET A 27 16.118 -10.397 1.554 1.00 0.00 C ATOM 0 H MET A 27 11.722 -10.505 4.553 1.00 0.00 H new ATOM 0 HA MET A 27 12.589 -11.000 2.003 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.709 -11.716 4.723 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.596 -12.060 3.251 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.692 -9.314 4.183 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.323 -9.947 4.276 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.596 -9.982 0.667 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.840 -10.438 2.370 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.759 -11.403 1.336 1.00 0.00 H new ATOM 472 N SER A 28 11.617 -13.719 3.495 1.00 0.00 N ATOM 473 CA SER A 28 11.181 -15.081 3.232 1.00 0.00 C ATOM 474 C SER A 28 10.160 -15.091 2.092 1.00 0.00 C ATOM 475 O SER A 28 10.436 -15.608 1.011 1.00 0.00 O ATOM 476 CB SER A 28 10.596 -15.697 4.488 1.00 0.00 C ATOM 477 OG SER A 28 10.167 -17.014 4.276 1.00 0.00 O ATOM 0 H SER A 28 11.355 -13.357 4.412 1.00 0.00 H new ATOM 0 HA SER A 28 12.041 -15.679 2.930 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.344 -15.682 5.281 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.756 -15.093 4.831 1.00 0.00 H new ATOM 0 HG SER A 28 9.798 -17.376 5.109 1.00 0.00 H new ATOM 483 N ASP A 29 9.001 -14.512 2.373 1.00 0.00 N ATOM 484 CA ASP A 29 7.903 -14.535 1.423 1.00 0.00 C ATOM 485 C ASP A 29 7.955 -13.273 0.558 1.00 0.00 C ATOM 486 O ASP A 29 7.241 -12.307 0.820 1.00 0.00 O ATOM 487 CB ASP A 29 6.558 -14.641 2.146 1.00 0.00 C ATOM 488 CG ASP A 29 5.359 -14.814 1.223 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.560 -14.947 0.039 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.270 -14.968 1.720 1.00 0.00 O ATOM 0 H ASP A 29 8.799 -14.024 3.246 1.00 0.00 H new ATOM 0 HA ASP A 29 8.004 -15.412 0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.595 -15.485 2.835 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.411 -13.744 2.748 1.00 0.00 H new ATOM 496 N LEU A 30 8.808 -13.324 -0.453 1.00 0.00 N ATOM 497 CA LEU A 30 8.870 -12.254 -1.436 1.00 0.00 C ATOM 498 C LEU A 30 7.707 -12.402 -2.417 1.00 0.00 C ATOM 499 O LEU A 30 7.334 -11.444 -3.094 1.00 0.00 O ATOM 500 CB LEU A 30 10.215 -12.272 -2.172 1.00 0.00 C ATOM 501 CG LEU A 30 11.326 -11.439 -1.520 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.902 -11.002 -0.125 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.609 -12.256 -1.463 1.00 0.00 C ATOM 0 H LEU A 30 9.463 -14.089 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 30 8.786 -11.293 -0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.555 -13.305 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.060 -11.910 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 30 11.506 -10.545 -2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.698 -10.411 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.996 -10.400 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.708 -11.882 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.398 -11.663 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.440 -13.158 -0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.909 -12.533 -2.474 1.00 0.00 H new ATOM 515 N THR A 31 7.164 -13.610 -2.465 1.00 0.00 N ATOM 516 CA THR A 31 6.179 -13.949 -3.478 1.00 0.00 C ATOM 517 C THR A 31 4.856 -13.237 -3.196 1.00 0.00 C ATOM 518 O THR A 31 4.235 -12.687 -4.104 1.00 0.00 O ATOM 519 CB THR A 31 5.939 -15.469 -3.549 1.00 0.00 C ATOM 520 OG1 THR A 31 7.168 -16.135 -3.868 1.00 0.00 O ATOM 521 CG2 THR A 31 4.899 -15.796 -4.610 1.00 0.00 C ATOM 0 H THR A 31 7.388 -14.366 -1.818 1.00 0.00 H new ATOM 0 HA THR A 31 6.574 -13.618 -4.439 1.00 0.00 H new ATOM 0 HB THR A 31 5.574 -15.810 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.014 -17.102 -3.911 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.742 -16.874 -4.646 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.960 -15.301 -4.364 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.249 -15.448 -5.582 1.00 0.00 H new ATOM 529 N ILE A 32 4.461 -13.270 -1.930 1.00 0.00 N ATOM 530 CA ILE A 32 3.166 -12.739 -1.535 1.00 0.00 C ATOM 531 C ILE A 32 3.361 -11.711 -0.420 1.00 0.00 C ATOM 532 O ILE A 32 3.961 -12.013 0.611 1.00 0.00 O ATOM 533 CB ILE A 32 2.211 -13.848 -1.061 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.876 -14.795 -2.215 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.942 -13.245 -0.478 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.121 -14.136 -3.347 1.00 0.00 C ATOM 0 H ILE A 32 5.015 -13.656 -1.165 1.00 0.00 H new ATOM 0 HA ILE A 32 2.713 -12.268 -2.407 1.00 0.00 H new ATOM 0 HB ILE A 32 2.709 -14.422 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.802 -15.218 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.284 -15.625 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.278 -14.044 -0.148 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.197 -12.611 0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.440 -12.647 -1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.920 -14.871 -4.127 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.178 -13.738 -2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.720 -13.324 -3.759 1.00 0.00 H new ATOM 548 N PRO A 33 2.827 -10.486 -0.668 1.00 0.00 N ATOM 549 CA PRO A 33 2.904 -9.421 0.317 1.00 0.00 C ATOM 550 C PRO A 33 1.974 -9.697 1.500 1.00 0.00 C ATOM 551 O PRO A 33 1.015 -10.458 1.376 1.00 0.00 O ATOM 552 CB PRO A 33 2.499 -8.166 -0.462 1.00 0.00 C ATOM 553 CG PRO A 33 1.595 -8.670 -1.535 1.00 0.00 C ATOM 554 CD PRO A 33 2.145 -10.018 -1.918 1.00 0.00 C ATOM 0 HA PRO A 33 3.895 -9.320 0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.991 -7.447 0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.369 -7.660 -0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.568 -8.751 -1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.583 -7.993 -2.389 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.354 -10.702 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.843 -9.945 -2.752 1.00 0.00 H new ATOM 562 N VAL A 34 2.288 -9.062 2.620 1.00 0.00 N ATOM 563 CA VAL A 34 1.703 -9.453 3.892 1.00 0.00 C ATOM 564 C VAL A 34 0.860 -8.300 4.435 1.00 0.00 C ATOM 565 O VAL A 34 -0.051 -8.516 5.233 1.00 0.00 O ATOM 566 CB VAL A 34 2.780 -9.843 4.923 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.611 -11.010 4.411 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.672 -8.652 5.237 1.00 0.00 C ATOM 0 H VAL A 34 2.940 -8.279 2.673 1.00 0.00 H new ATOM 0 HA VAL A 34 1.078 -10.330 3.722 1.00 0.00 H new ATOM 0 HB VAL A 34 2.281 -10.152 5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.366 -11.272 5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.963 -11.869 4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.100 -10.727 3.479 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.427 -8.945 5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.162 -8.314 4.324 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.067 -7.842 5.646 1.00 0.00 H new ATOM 578 N LYS A 35 1.193 -7.100 3.982 1.00 0.00 N ATOM 579 CA LYS A 35 0.459 -5.914 4.393 1.00 0.00 C ATOM 580 C LYS A 35 0.388 -4.932 3.221 1.00 0.00 C ATOM 581 O LYS A 35 1.327 -4.829 2.435 1.00 0.00 O ATOM 582 CB LYS A 35 1.117 -5.260 5.608 1.00 0.00 C ATOM 583 CG LYS A 35 0.908 -6.011 6.917 1.00 0.00 C ATOM 584 CD LYS A 35 1.199 -5.121 8.117 1.00 0.00 C ATOM 585 CE LYS A 35 0.048 -4.165 8.391 1.00 0.00 C ATOM 586 NZ LYS A 35 0.232 -3.424 9.668 1.00 0.00 N ATOM 0 H LYS A 35 1.961 -6.923 3.335 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.552 -6.203 4.681 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.187 -5.170 5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.726 -4.248 5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.118 -6.374 6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.557 -6.886 6.944 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.377 -5.740 8.996 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.111 -4.552 7.937 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.037 -3.455 7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.887 -4.724 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.574 -2.784 9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.288 -4.100 10.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.111 -2.870 9.624 1.00 0.00 H new ATOM 600 N ARG A 36 -0.738 -4.237 3.143 1.00 0.00 N ATOM 601 CA ARG A 36 -0.882 -3.154 2.186 1.00 0.00 C ATOM 602 C ARG A 36 -1.618 -1.976 2.825 1.00 0.00 C ATOM 603 O ARG A 36 -2.423 -2.161 3.736 1.00 0.00 O ATOM 604 CB ARG A 36 -1.553 -3.608 0.898 1.00 0.00 C ATOM 605 CG ARG A 36 -0.896 -4.802 0.222 1.00 0.00 C ATOM 606 CD ARG A 36 -1.387 -6.120 0.696 1.00 0.00 C ATOM 607 NE ARG A 36 -2.775 -6.401 0.365 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.201 -6.838 -0.837 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.361 -7.008 -1.833 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.493 -7.068 -0.994 1.00 0.00 N ATOM 0 H ARG A 36 -1.558 -4.403 3.727 1.00 0.00 H new ATOM 0 HA ARG A 36 0.118 -2.822 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.592 -3.857 1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.565 -2.773 0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.061 -4.732 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.181 -4.749 0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.759 -6.902 0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.267 -6.170 1.778 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.475 -6.257 1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.369 -6.809 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.701 -7.339 -2.736 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.136 -6.914 -0.218 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.847 -7.399 -1.892 1.00 0.00 H new ATOM 624 N GLY A 37 -1.314 -0.787 2.323 1.00 0.00 N ATOM 625 CA GLY A 37 -1.872 0.429 2.890 1.00 0.00 C ATOM 626 C GLY A 37 -1.439 1.658 2.087 1.00 0.00 C ATOM 627 O GLY A 37 -0.865 1.526 1.006 1.00 0.00 O ATOM 0 H GLY A 37 -0.689 -0.641 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.960 0.363 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.548 0.534 3.925 1.00 0.00 H new ATOM 631 N CYS A 38 -1.728 2.823 2.647 1.00 0.00 N ATOM 632 CA CYS A 38 -1.466 4.071 1.950 1.00 0.00 C ATOM 633 C CYS A 38 -0.232 4.721 2.578 1.00 0.00 C ATOM 634 O CYS A 38 0.069 4.486 3.748 1.00 0.00 O ATOM 635 CB CYS A 38 -2.725 4.896 2.219 1.00 0.00 C ATOM 636 SG CYS A 38 -4.256 4.147 1.614 1.00 0.00 S ATOM 0 H CYS A 38 -2.140 2.929 3.574 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.269 3.965 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.815 5.059 3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.607 5.876 1.757 1.00 0.00 H new ATOM 642 N ILE A 39 0.449 5.523 1.775 1.00 0.00 N ATOM 643 CA ILE A 39 1.480 6.405 2.296 1.00 0.00 C ATOM 644 C ILE A 39 1.727 7.538 1.297 1.00 0.00 C ATOM 645 O ILE A 39 1.350 7.437 0.132 1.00 0.00 O ATOM 646 CB ILE A 39 2.797 5.653 2.565 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.729 6.502 3.434 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.476 5.283 1.255 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.768 5.697 4.182 1.00 0.00 C ATOM 0 H ILE A 39 0.308 5.581 0.767 1.00 0.00 H new ATOM 0 HA ILE A 39 1.131 6.808 3.247 1.00 0.00 H new ATOM 0 HB ILE A 39 2.567 4.734 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.234 7.232 2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.130 7.062 4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.405 4.752 1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.815 4.642 0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.695 6.189 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.390 6.367 4.775 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.271 4.985 4.841 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.393 5.158 3.470 1.00 0.00 H new ATOM 661 N ASP A 40 2.360 8.593 1.793 1.00 0.00 N ATOM 662 CA ASP A 40 2.674 9.738 0.955 1.00 0.00 C ATOM 663 C ASP A 40 4.043 9.527 0.301 1.00 0.00 C ATOM 664 O ASP A 40 4.196 9.728 -0.901 1.00 0.00 O ATOM 665 CB ASP A 40 2.657 11.032 1.772 1.00 0.00 C ATOM 666 CG ASP A 40 3.513 10.992 3.032 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.958 9.928 3.390 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.845 12.040 3.532 1.00 0.00 O ATOM 0 H ASP A 40 2.663 8.678 2.763 1.00 0.00 H new ATOM 0 HA ASP A 40 1.916 9.829 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.000 11.851 1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.628 11.256 2.053 1.00 0.00 H new ATOM 674 N VAL A 41 4.999 9.126 1.125 1.00 0.00 N ATOM 675 CA VAL A 41 6.353 8.906 0.646 1.00 0.00 C ATOM 676 C VAL A 41 6.695 7.419 0.763 1.00 0.00 C ATOM 677 O VAL A 41 6.506 6.815 1.818 1.00 0.00 O ATOM 678 CB VAL A 41 7.382 9.740 1.431 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.787 9.482 0.907 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.046 11.221 1.344 1.00 0.00 C ATOM 0 H VAL A 41 4.864 8.948 2.120 1.00 0.00 H new ATOM 0 HA VAL A 41 6.399 9.223 -0.396 1.00 0.00 H new ATOM 0 HB VAL A 41 7.343 9.439 2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.502 10.079 1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.029 8.425 1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.838 9.757 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.784 11.795 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.058 11.536 0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.055 11.395 1.764 1.00 0.00 H new ATOM 690 N CYS A 42 7.194 6.872 -0.335 1.00 0.00 N ATOM 691 CA CYS A 42 7.438 5.440 -0.414 1.00 0.00 C ATOM 692 C CYS A 42 8.610 5.100 0.508 1.00 0.00 C ATOM 693 O CYS A 42 9.700 5.651 0.360 1.00 0.00 O ATOM 694 CB CYS A 42 7.693 4.988 -1.854 1.00 0.00 C ATOM 695 SG CYS A 42 7.873 3.180 -2.069 1.00 0.00 S ATOM 0 H CYS A 42 7.436 7.393 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 42 6.551 4.899 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.870 5.334 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.598 5.475 -2.218 1.00 0.00 H new ATOM 701 N PRO A 43 8.340 4.173 1.463 1.00 0.00 N ATOM 702 CA PRO A 43 9.353 3.769 2.423 1.00 0.00 C ATOM 703 C PRO A 43 10.446 2.937 1.746 1.00 0.00 C ATOM 704 O PRO A 43 10.154 2.076 0.920 1.00 0.00 O ATOM 705 CB PRO A 43 8.575 2.965 3.470 1.00 0.00 C ATOM 706 CG PRO A 43 7.379 2.460 2.737 1.00 0.00 C ATOM 707 CD PRO A 43 7.040 3.536 1.740 1.00 0.00 C ATOM 0 HA PRO A 43 9.878 4.613 2.871 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.174 2.145 3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.288 3.588 4.317 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.594 1.515 2.238 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.548 2.279 3.418 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.597 3.119 0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.323 4.249 2.147 1.00 0.00 H new ATOM 715 N LYS A 44 11.682 3.225 2.123 1.00 0.00 N ATOM 716 CA LYS A 44 12.820 2.512 1.569 1.00 0.00 C ATOM 717 C LYS A 44 12.823 1.077 2.099 1.00 0.00 C ATOM 718 O LYS A 44 12.234 0.796 3.142 1.00 0.00 O ATOM 719 CB LYS A 44 14.130 3.222 1.917 1.00 0.00 C ATOM 720 CG LYS A 44 14.294 4.592 1.273 1.00 0.00 C ATOM 721 CD LYS A 44 15.611 5.238 1.674 1.00 0.00 C ATOM 722 CE LYS A 44 15.803 6.580 0.983 1.00 0.00 C ATOM 723 NZ LYS A 44 17.086 7.227 1.371 1.00 0.00 N ATOM 0 H LYS A 44 11.921 3.943 2.806 1.00 0.00 H new ATOM 0 HA LYS A 44 12.735 2.493 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.192 3.333 3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.964 2.589 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.250 4.494 0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.466 5.236 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.636 5.377 2.755 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.437 4.574 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.780 6.438 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.973 7.240 1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.178 8.138 0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.098 7.386 2.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.880 6.609 1.107 1.00 0.00 H new ATOM 737 N ASN A 45 13.495 0.206 1.360 1.00 0.00 N ATOM 738 CA ASN A 45 13.479 -1.212 1.674 1.00 0.00 C ATOM 739 C ASN A 45 14.335 -1.463 2.917 1.00 0.00 C ATOM 740 O ASN A 45 15.375 -0.831 3.097 1.00 0.00 O ATOM 741 CB ASN A 45 13.960 -2.054 0.506 1.00 0.00 C ATOM 742 CG ASN A 45 13.039 -2.025 -0.682 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.834 -1.775 -0.552 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.580 -2.360 -1.825 1.00 0.00 N ATOM 0 H ASN A 45 14.054 0.456 0.544 1.00 0.00 H new ATOM 0 HA ASN A 45 12.450 -1.511 1.875 1.00 0.00 H new ATOM 0 HB2 ASN A 45 14.945 -1.704 0.199 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.078 -3.086 0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.002 -2.425 -2.663 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.580 -2.556 -1.878 1.00 0.00 H new ATOM 751 N SER A 46 13.864 -2.385 3.741 1.00 0.00 N ATOM 752 CA SER A 46 14.604 -2.772 4.932 1.00 0.00 C ATOM 753 C SER A 46 15.184 -4.176 4.756 1.00 0.00 C ATOM 754 O SER A 46 14.923 -4.837 3.750 1.00 0.00 O ATOM 755 CB SER A 46 13.706 -2.710 6.152 1.00 0.00 C ATOM 756 OG SER A 46 12.683 -3.666 6.103 1.00 0.00 O ATOM 0 H SER A 46 12.980 -2.876 3.609 1.00 0.00 H new ATOM 0 HA SER A 46 15.428 -2.074 5.080 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.304 -2.865 7.050 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.268 -1.715 6.229 1.00 0.00 H new ATOM 0 HG SER A 46 12.550 -3.956 5.176 1.00 0.00 H new ATOM 762 N LEU A 47 15.962 -4.590 5.745 1.00 0.00 N ATOM 763 CA LEU A 47 16.643 -5.872 5.676 1.00 0.00 C ATOM 764 C LEU A 47 15.633 -6.995 5.923 1.00 0.00 C ATOM 765 O LEU A 47 15.832 -8.123 5.475 1.00 0.00 O ATOM 766 CB LEU A 47 17.789 -5.928 6.695 1.00 0.00 C ATOM 767 CG LEU A 47 18.925 -4.925 6.455 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.927 -4.989 7.599 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.603 -5.231 5.127 1.00 0.00 C ATOM 0 H LEU A 47 16.136 -4.060 6.599 1.00 0.00 H new ATOM 0 HA LEU A 47 17.077 -5.999 4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.378 -5.756 7.690 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.208 -6.934 6.692 1.00 0.00 H new ATOM 0 HG LEU A 47 18.516 -3.915 6.415 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.730 -4.274 7.420 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.426 -4.745 8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.344 -5.994 7.662 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.410 -4.518 4.958 1.00 0.00 H new ATOM 0 HD22 LEU A 47 20.011 -6.241 5.151 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.874 -5.153 4.320 1.00 0.00 H new ATOM 781 N LEU A 48 14.571 -6.646 6.635 1.00 0.00 N ATOM 782 CA LEU A 48 13.613 -7.641 7.086 1.00 0.00 C ATOM 783 C LEU A 48 12.438 -7.691 6.109 1.00 0.00 C ATOM 784 O LEU A 48 12.045 -8.767 5.659 1.00 0.00 O ATOM 785 CB LEU A 48 13.133 -7.321 8.508 1.00 0.00 C ATOM 786 CG LEU A 48 14.226 -7.328 9.583 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.639 -6.919 10.927 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.849 -8.715 9.667 1.00 0.00 C ATOM 0 H LEU A 48 14.353 -5.688 6.910 1.00 0.00 H new ATOM 0 HA LEU A 48 14.093 -8.619 7.112 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.658 -6.340 8.502 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.367 -8.044 8.787 1.00 0.00 H new ATOM 0 HG LEU A 48 15.002 -6.610 9.317 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.423 -6.927 11.684 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.219 -5.916 10.850 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.854 -7.621 11.210 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.626 -8.719 10.431 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.081 -9.444 9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.287 -8.976 8.703 1.00 0.00 H new ATOM 800 N VAL A 49 11.909 -6.514 5.806 1.00 0.00 N ATOM 801 CA VAL A 49 10.722 -6.419 4.976 1.00 0.00 C ATOM 802 C VAL A 49 11.014 -5.513 3.776 1.00 0.00 C ATOM 803 O VAL A 49 11.770 -4.551 3.891 1.00 0.00 O ATOM 804 CB VAL A 49 9.515 -5.870 5.761 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.103 -6.846 6.854 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.842 -4.510 6.359 1.00 0.00 C ATOM 0 H VAL A 49 12.282 -5.618 6.121 1.00 0.00 H new ATOM 0 HA VAL A 49 10.466 -7.423 4.637 1.00 0.00 H new ATOM 0 HB VAL A 49 8.680 -5.751 5.070 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.249 -6.443 7.399 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.829 -7.801 6.405 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.935 -6.994 7.542 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.978 -4.138 6.910 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.691 -4.605 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.092 -3.812 5.560 1.00 0.00 H new ATOM 816 N LYS A 50 10.401 -5.858 2.653 1.00 0.00 N ATOM 817 CA LYS A 50 10.576 -5.081 1.437 1.00 0.00 C ATOM 818 C LYS A 50 9.331 -4.221 1.202 1.00 0.00 C ATOM 819 O LYS A 50 8.218 -4.635 1.520 1.00 0.00 O ATOM 820 CB LYS A 50 10.837 -5.996 0.240 1.00 0.00 C ATOM 821 CG LYS A 50 11.018 -5.263 -1.083 1.00 0.00 C ATOM 822 CD LYS A 50 11.261 -6.237 -2.227 1.00 0.00 C ATOM 823 CE LYS A 50 11.431 -5.507 -3.550 1.00 0.00 C ATOM 824 NZ LYS A 50 11.613 -6.450 -4.687 1.00 0.00 N ATOM 0 H LYS A 50 9.783 -6.664 2.559 1.00 0.00 H new ATOM 0 HA LYS A 50 11.444 -4.431 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.730 -6.588 0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.006 -6.695 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.131 -4.665 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.858 -4.572 -1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.152 -6.829 -2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.425 -6.933 -2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.557 -4.881 -3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.292 -4.842 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.725 -5.912 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.461 -7.030 -4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.780 -7.068 -4.762 1.00 0.00 H new ATOM 838 N TYR A 51 9.565 -3.041 0.648 1.00 0.00 N ATOM 839 CA TYR A 51 8.480 -2.109 0.388 1.00 0.00 C ATOM 840 C TYR A 51 8.337 -1.837 -1.111 1.00 0.00 C ATOM 841 O TYR A 51 9.298 -1.441 -1.768 1.00 0.00 O ATOM 842 CB TYR A 51 8.709 -0.800 1.144 1.00 0.00 C ATOM 843 CG TYR A 51 8.694 -0.950 2.649 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.867 -1.174 3.355 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.507 -0.865 3.360 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.860 -1.313 4.729 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.487 -1.001 4.735 1.00 0.00 C ATOM 848 CZ TYR A 51 8.666 -1.225 5.416 1.00 0.00 C ATOM 849 OH TYR A 51 8.652 -1.361 6.786 1.00 0.00 O ATOM 0 H TYR A 51 10.489 -2.708 0.372 1.00 0.00 H new ATOM 0 HA TYR A 51 7.554 -2.562 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.668 -0.380 0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.940 -0.084 0.852 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.803 -1.241 2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.582 -0.690 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.782 -1.489 5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.554 -0.932 5.274 1.00 0.00 H new ATOM 0 HH TYR A 51 7.733 -1.272 7.114 1.00 0.00 H new ATOM 859 N VAL A 52 7.130 -2.061 -1.608 1.00 0.00 N ATOM 860 CA VAL A 52 6.806 -1.701 -2.977 1.00 0.00 C ATOM 861 C VAL A 52 5.603 -0.754 -2.981 1.00 0.00 C ATOM 862 O VAL A 52 4.589 -1.032 -2.344 1.00 0.00 O ATOM 863 CB VAL A 52 6.495 -2.940 -3.838 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.194 -2.531 -5.271 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.659 -3.920 -3.800 1.00 0.00 C ATOM 0 H VAL A 52 6.364 -2.488 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 52 7.676 -1.208 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 52 5.614 -3.432 -3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.977 -3.419 -5.865 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.332 -1.865 -5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.058 -2.016 -5.691 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.423 -4.790 -4.413 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.555 -3.435 -4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.834 -4.238 -2.772 1.00 0.00 H new ATOM 875 N CYS A 53 5.758 0.343 -3.708 1.00 0.00 N ATOM 876 CA CYS A 53 4.702 1.340 -3.792 1.00 0.00 C ATOM 877 C CYS A 53 4.296 1.486 -5.259 1.00 0.00 C ATOM 878 O CYS A 53 5.021 1.056 -6.154 1.00 0.00 O ATOM 879 CB CYS A 53 5.136 2.675 -3.183 1.00 0.00 C ATOM 880 SG CYS A 53 6.018 2.540 -1.587 1.00 0.00 S ATOM 0 H CYS A 53 6.597 0.564 -4.244 1.00 0.00 H new ATOM 0 HA CYS A 53 3.841 1.013 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.780 3.191 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.253 3.298 -3.042 1.00 0.00 H new ATOM 886 N CYS A 54 3.134 2.090 -5.460 1.00 0.00 N ATOM 887 CA CYS A 54 2.676 2.404 -6.803 1.00 0.00 C ATOM 888 C CYS A 54 1.618 3.507 -6.705 1.00 0.00 C ATOM 889 O CYS A 54 0.904 3.598 -5.707 1.00 0.00 O ATOM 890 CB CYS A 54 2.143 1.165 -7.522 1.00 0.00 C ATOM 891 SG CYS A 54 1.104 0.066 -6.493 1.00 0.00 S ATOM 0 H CYS A 54 2.496 2.370 -4.715 1.00 0.00 H new ATOM 0 HA CYS A 54 3.515 2.759 -7.402 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.562 1.486 -8.386 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.988 0.591 -7.902 1.00 0.00 H new ATOM 897 N ASN A 55 1.554 4.316 -7.752 1.00 0.00 N ATOM 898 CA ASN A 55 0.917 5.618 -7.653 1.00 0.00 C ATOM 899 C ASN A 55 -0.448 5.567 -8.344 1.00 0.00 C ATOM 900 O ASN A 55 -0.893 6.557 -8.922 1.00 0.00 O ATOM 901 CB ASN A 55 1.782 6.715 -8.245 1.00 0.00 C ATOM 902 CG ASN A 55 2.082 6.527 -9.706 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.806 5.472 -10.286 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.720 7.514 -10.282 1.00 0.00 N ATOM 0 H ASN A 55 1.933 4.095 -8.673 1.00 0.00 H new ATOM 0 HA ASN A 55 0.782 5.857 -6.598 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.282 7.674 -8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.721 6.762 -7.694 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.014 7.432 -11.255 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.923 8.365 -9.758 1.00 0.00 H new ATOM 911 N THR A 56 -1.075 4.402 -8.258 1.00 0.00 N ATOM 912 CA THR A 56 -2.415 4.234 -8.794 1.00 0.00 C ATOM 913 C THR A 56 -3.300 3.490 -7.792 1.00 0.00 C ATOM 914 O THR A 56 -2.813 2.991 -6.779 1.00 0.00 O ATOM 915 CB THR A 56 -2.399 3.469 -10.130 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.782 2.189 -9.944 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.628 4.251 -11.182 1.00 0.00 C ATOM 0 H THR A 56 -0.680 3.567 -7.826 1.00 0.00 H new ATOM 0 HA THR A 56 -2.821 5.229 -8.973 1.00 0.00 H new ATOM 0 HB THR A 56 -3.427 3.338 -10.469 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.774 1.703 -10.795 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.627 3.696 -12.120 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.102 5.220 -11.335 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.602 4.398 -10.846 1.00 0.00 H new ATOM 925 N ASP A 57 -4.587 3.442 -8.109 1.00 0.00 N ATOM 926 CA ASP A 57 -5.570 2.930 -7.170 1.00 0.00 C ATOM 927 C ASP A 57 -5.523 1.400 -7.173 1.00 0.00 C ATOM 928 O ASP A 57 -5.449 0.780 -8.233 1.00 0.00 O ATOM 929 CB ASP A 57 -6.973 3.431 -7.522 1.00 0.00 C ATOM 930 CG ASP A 57 -7.197 4.913 -7.255 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.894 5.355 -6.173 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.519 5.620 -8.181 1.00 0.00 O ATOM 0 H ASP A 57 -4.970 3.749 -9.003 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.332 3.294 -6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.163 3.232 -8.577 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.704 2.857 -6.952 1.00 0.00 H new ATOM 938 N ARG A 58 -5.568 0.837 -5.974 1.00 0.00 N ATOM 939 CA ARG A 58 -5.708 -0.603 -5.831 1.00 0.00 C ATOM 940 C ARG A 58 -4.614 -1.324 -6.621 1.00 0.00 C ATOM 941 O ARG A 58 -4.830 -2.428 -7.118 1.00 0.00 O ATOM 942 CB ARG A 58 -7.078 -1.075 -6.320 1.00 0.00 C ATOM 943 CG ARG A 58 -8.202 -0.442 -5.497 1.00 0.00 C ATOM 944 CD ARG A 58 -9.531 -0.495 -6.254 1.00 0.00 C ATOM 945 NE ARG A 58 -9.536 0.511 -7.340 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.461 0.560 -8.322 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.368 1.501 -9.242 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.465 -0.342 -8.364 1.00 0.00 N ATOM 0 H ARG A 58 -5.510 1.350 -5.095 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.612 -0.842 -4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.202 -0.816 -7.371 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.139 -2.161 -6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.300 -0.965 -4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.951 0.594 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.683 -1.491 -6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.357 -0.306 -5.568 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.794 1.211 -7.347 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.605 2.177 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.059 1.552 -9.991 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.529 -1.068 -7.650 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.160 -0.298 -9.110 1.00 0.00 H new ATOM 962 N CYS A 59 -3.465 -0.670 -6.712 1.00 0.00 N ATOM 963 CA CYS A 59 -2.392 -1.160 -7.559 1.00 0.00 C ATOM 964 C CYS A 59 -1.561 -2.162 -6.751 1.00 0.00 C ATOM 965 O CYS A 59 -0.939 -3.058 -7.319 1.00 0.00 O ATOM 966 CB CYS A 59 -1.587 0.101 -7.874 1.00 0.00 C ATOM 967 SG CYS A 59 -0.762 0.841 -6.445 1.00 0.00 S ATOM 0 H CYS A 59 -3.254 0.194 -6.213 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.722 -1.669 -8.465 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.836 -0.141 -8.626 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.254 0.841 -8.316 1.00 0.00 H new ATOM 973 N ASN A 60 -1.579 -1.973 -5.440 1.00 0.00 N ATOM 974 CA ASN A 60 -0.785 -2.807 -4.552 1.00 0.00 C ATOM 975 C ASN A 60 -1.625 -4.004 -4.100 1.00 0.00 C ATOM 976 O ASN A 60 -1.837 -4.944 -4.863 1.00 0.00 O ATOM 977 CB ASN A 60 -0.353 -2.034 -3.307 1.00 0.00 C ATOM 978 CG ASN A 60 -1.564 -1.639 -2.459 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.704 -1.925 -2.787 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.255 -0.967 -1.353 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.082 -4.030 -2.991 1.00 0.00 O ATOM 0 H ASN A 60 -2.131 -1.255 -4.971 1.00 0.00 H new ATOM 0 HA ASN A 60 0.101 -3.132 -5.097 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.327 -2.645 -2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.196 -1.140 -3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.993 -0.658 -0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.280 -0.760 -1.137 1.00 0.00 H new