USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=14 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= -0.144 (180deg=-0.647) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 170:sc= -0.0141 (180deg=-0.169) USER MOD Single : A 4 ASN : amide:sc= -1.61! C(o=-1.6!,f=-7.8!) USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 0.788 (180deg=0.788) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.418 K(o=-0.42,f=-3.7!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 0.501 (180deg=0.415) USER MOD Single : A 26 MET CE :methyl -174:sc= 0 (180deg=-0.0305) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0195 (180deg=-0.293) 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= 0.746 K(o=0.75,f=-3.7!) USER MOD Single : A 46 SER OG : rot -28:sc= 1.34 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0651 K(o=0.065,f=-4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.49! USER MOD Single : A 60 ASN : amide:sc= -5.01! C(o=-5!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -7.061 4.861 -3.364 1.00 0.00 N ATOM 41 CA LYS A 2 -7.508 3.668 -2.666 1.00 0.00 C ATOM 42 C LYS A 2 -6.406 2.607 -2.720 1.00 0.00 C ATOM 43 O LYS A 2 -5.785 2.405 -3.763 1.00 0.00 O ATOM 44 CB LYS A 2 -8.805 3.134 -3.276 1.00 0.00 C ATOM 45 CG LYS A 2 -9.823 4.210 -3.632 1.00 0.00 C ATOM 46 CD LYS A 2 -10.411 4.850 -2.384 1.00 0.00 C ATOM 47 CE LYS A 2 -11.352 5.992 -2.738 1.00 0.00 C ATOM 48 NZ LYS A 2 -12.494 5.535 -3.575 1.00 0.00 N ATOM 0 HA LYS A 2 -7.712 3.920 -1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.563 2.568 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.262 2.437 -2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.347 4.975 -4.246 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.623 3.773 -4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.949 4.098 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.606 5.223 -1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.732 6.445 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.799 6.765 -3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.195 6.299 -3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.150 5.283 -4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.936 4.703 -3.135 1.00 0.00 H new ATOM 62 N CYS A 3 -6.197 1.957 -1.584 1.00 0.00 N ATOM 63 CA CYS A 3 -5.201 0.904 -1.497 1.00 0.00 C ATOM 64 C CYS A 3 -5.904 -0.389 -1.081 1.00 0.00 C ATOM 65 O CYS A 3 -6.911 -0.354 -0.378 1.00 0.00 O ATOM 66 CB CYS A 3 -4.069 1.275 -0.535 1.00 0.00 C ATOM 67 SG CYS A 3 -3.179 2.817 -0.954 1.00 0.00 S ATOM 0 H CYS A 3 -6.701 2.140 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.731 0.763 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.482 1.372 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.352 0.455 -0.507 1.00 0.00 H new ATOM 73 N ASN A 4 -5.344 -1.501 -1.535 1.00 0.00 N ATOM 74 CA ASN A 4 -5.980 -2.793 -1.339 1.00 0.00 C ATOM 75 C ASN A 4 -5.696 -3.288 0.077 1.00 0.00 C ATOM 76 O ASN A 4 -4.685 -2.922 0.677 1.00 0.00 O ATOM 77 CB ASN A 4 -5.522 -3.809 -2.369 1.00 0.00 C ATOM 78 CG ASN A 4 -6.039 -3.542 -3.755 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.090 -2.916 -3.938 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.351 -4.081 -4.729 1.00 0.00 N ATOM 0 H ASN A 4 -4.457 -1.534 -2.038 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.055 -2.671 -1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.432 -3.822 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.845 -4.802 -2.055 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.676 -3.994 -5.692 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.490 -4.588 -4.525 1.00 0.00 H new ATOM 87 N LYS A 5 -6.605 -4.114 0.576 1.00 0.00 N ATOM 88 CA LYS A 5 -6.450 -4.687 1.903 1.00 0.00 C ATOM 89 C LYS A 5 -6.809 -6.173 1.858 1.00 0.00 C ATOM 90 O LYS A 5 -5.931 -7.023 1.716 1.00 0.00 O ATOM 91 CB LYS A 5 -7.322 -3.950 2.920 1.00 0.00 C ATOM 92 CG LYS A 5 -6.989 -2.473 3.080 1.00 0.00 C ATOM 93 CD LYS A 5 -5.656 -2.279 3.789 1.00 0.00 C ATOM 94 CE LYS A 5 -5.294 -0.806 3.897 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.248 -0.563 4.926 1.00 0.00 N ATOM 0 H LYS A 5 -7.452 -4.400 0.085 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.412 -4.578 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.366 -4.044 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.222 -4.440 3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.954 -1.998 2.100 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.779 -1.979 3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.705 -2.717 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.873 -2.809 3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.941 -0.448 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.186 -0.231 4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.019 0.451 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.600 -0.865 5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.393 -1.104 4.686 1.00 0.00 H new ATOM 109 N LEU A 6 -8.101 -6.442 1.983 1.00 0.00 N ATOM 110 CA LEU A 6 -8.585 -7.809 1.961 1.00 0.00 C ATOM 111 C LEU A 6 -8.840 -8.233 0.512 1.00 0.00 C ATOM 112 O LEU A 6 -9.389 -7.466 -0.276 1.00 0.00 O ATOM 113 CB LEU A 6 -9.859 -7.942 2.807 1.00 0.00 C ATOM 114 CG LEU A 6 -10.433 -9.362 2.903 1.00 0.00 C ATOM 115 CD1 LEU A 6 -9.470 -10.265 3.662 1.00 0.00 C ATOM 116 CD2 LEU A 6 -11.788 -9.316 3.593 1.00 0.00 C ATOM 0 H LEU A 6 -8.826 -5.735 2.100 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.831 -8.467 2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.646 -7.584 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.623 -7.286 2.390 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.563 -9.770 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.887 -11.270 3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.515 -10.300 3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.318 -9.872 4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.196 -10.324 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.672 -8.903 4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.468 -8.688 3.018 1.00 0.00 H new ATOM 128 N VAL A 7 -8.428 -9.455 0.206 1.00 0.00 N ATOM 129 CA VAL A 7 -8.666 -10.016 -1.112 1.00 0.00 C ATOM 130 C VAL A 7 -10.174 -10.162 -1.335 1.00 0.00 C ATOM 131 O VAL A 7 -10.934 -10.301 -0.377 1.00 0.00 O ATOM 132 CB VAL A 7 -7.980 -11.384 -1.287 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.471 -11.242 -1.159 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.510 -12.380 -0.268 1.00 0.00 C ATOM 0 H VAL A 7 -7.931 -10.072 0.849 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.239 -9.337 -1.850 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.208 -11.759 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.002 -12.218 -1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.103 -10.561 -1.926 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.225 -10.846 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.014 -13.341 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.312 -12.011 0.738 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.584 -12.503 -0.404 1.00 0.00 H new ATOM 144 N PRO A 8 -10.571 -10.121 -2.635 1.00 0.00 N ATOM 145 CA PRO A 8 -9.602 -9.977 -3.707 1.00 0.00 C ATOM 146 C PRO A 8 -9.254 -8.506 -3.939 1.00 0.00 C ATOM 147 O PRO A 8 -8.089 -8.161 -4.119 1.00 0.00 O ATOM 148 CB PRO A 8 -10.294 -10.610 -4.919 1.00 0.00 C ATOM 149 CG PRO A 8 -11.742 -10.328 -4.709 1.00 0.00 C ATOM 150 CD PRO A 8 -11.938 -10.337 -3.216 1.00 0.00 C ATOM 0 HA PRO A 8 -8.649 -10.458 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.936 -10.176 -5.852 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.102 -11.682 -4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.021 -9.365 -5.136 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.363 -11.082 -5.192 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.626 -9.551 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.363 -11.283 -2.881 1.00 0.00 H new ATOM 158 N ILE A 9 -10.289 -7.678 -3.928 1.00 0.00 N ATOM 159 CA ILE A 9 -10.166 -6.320 -4.433 1.00 0.00 C ATOM 160 C ILE A 9 -10.410 -5.333 -3.291 1.00 0.00 C ATOM 161 O ILE A 9 -10.077 -4.153 -3.401 1.00 0.00 O ATOM 162 CB ILE A 9 -11.090 -6.109 -5.633 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.771 -7.107 -6.751 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.030 -4.663 -6.125 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.332 -6.942 -7.241 1.00 0.00 C ATOM 0 H ILE A 9 -11.216 -7.921 -3.578 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.156 -6.141 -4.801 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.115 -6.297 -5.312 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.921 -8.124 -6.389 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.461 -6.960 -7.582 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.697 -4.541 -6.979 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.341 -3.993 -5.324 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.010 -4.422 -6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.133 -7.663 -8.034 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.192 -5.932 -7.625 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.644 -7.114 -6.413 1.00 0.00 H new ATOM 177 N ALA A 10 -10.990 -5.849 -2.215 1.00 0.00 N ATOM 178 CA ALA A 10 -11.418 -5.003 -1.116 1.00 0.00 C ATOM 179 C ALA A 10 -10.330 -3.968 -0.821 1.00 0.00 C ATOM 180 O ALA A 10 -9.152 -4.309 -0.730 1.00 0.00 O ATOM 181 CB ALA A 10 -11.739 -5.872 0.102 1.00 0.00 C ATOM 0 H ALA A 10 -11.173 -6.844 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.326 -4.462 -1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.060 -5.237 0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.536 -6.571 -0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.849 -6.428 0.397 1.00 0.00 H new ATOM 187 N TYR A 11 -10.764 -2.724 -0.682 1.00 0.00 N ATOM 188 CA TYR A 11 -9.833 -1.615 -0.555 1.00 0.00 C ATOM 189 C TYR A 11 -10.289 -0.637 0.530 1.00 0.00 C ATOM 190 O TYR A 11 -11.454 -0.639 0.922 1.00 0.00 O ATOM 191 CB TYR A 11 -9.682 -0.891 -1.895 1.00 0.00 C ATOM 192 CG TYR A 11 -10.977 -0.330 -2.438 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.393 0.951 -2.108 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.781 -1.083 -3.280 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.576 1.469 -2.600 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.964 -0.577 -3.779 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.360 0.700 -3.436 1.00 0.00 C ATOM 198 OH TYR A 11 -14.537 1.210 -3.932 1.00 0.00 O ATOM 0 H TYR A 11 -11.749 -2.459 -0.654 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.864 -2.018 -0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.966 -0.078 -1.779 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.263 -1.583 -2.625 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.781 1.555 -1.454 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.476 -2.083 -3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.885 2.469 -2.332 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.577 -1.177 -4.435 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.968 0.541 -4.505 1.00 0.00 H new ATOM 208 N LYS A 12 -9.346 0.177 0.980 1.00 0.00 N ATOM 209 CA LYS A 12 -9.656 1.214 1.952 1.00 0.00 C ATOM 210 C LYS A 12 -9.206 2.570 1.405 1.00 0.00 C ATOM 211 O LYS A 12 -8.331 2.637 0.541 1.00 0.00 O ATOM 212 CB LYS A 12 -8.983 0.921 3.293 1.00 0.00 C ATOM 213 CG LYS A 12 -9.647 -0.186 4.101 1.00 0.00 C ATOM 214 CD LYS A 12 -8.993 -0.344 5.466 1.00 0.00 C ATOM 215 CE LYS A 12 -9.688 -1.415 6.293 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.105 -1.531 7.658 1.00 0.00 N ATOM 0 H LYS A 12 -8.369 0.141 0.691 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.733 1.235 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.943 0.649 3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.974 1.834 3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.706 0.038 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.583 -1.127 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.942 -0.604 5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.024 0.607 5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.750 -1.181 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.610 -2.375 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.607 -2.272 8.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.098 -1.780 7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.202 -0.623 8.155 1.00 0.00 H new ATOM 230 N THR A 13 -9.825 3.619 1.926 1.00 0.00 N ATOM 231 CA THR A 13 -9.567 4.961 1.437 1.00 0.00 C ATOM 232 C THR A 13 -8.325 5.545 2.113 1.00 0.00 C ATOM 233 O THR A 13 -8.217 5.534 3.338 1.00 0.00 O ATOM 234 CB THR A 13 -10.769 5.893 1.679 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.926 5.366 1.018 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.478 7.289 1.148 1.00 0.00 C ATOM 0 H THR A 13 -10.506 3.566 2.684 1.00 0.00 H new ATOM 0 HA THR A 13 -9.399 4.890 0.362 1.00 0.00 H new ATOM 0 HB THR A 13 -10.951 5.955 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.690 5.959 1.174 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.339 7.933 1.328 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.606 7.698 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.281 7.237 0.077 1.00 0.00 H new ATOM 244 N CYS A 14 -7.421 6.047 1.284 1.00 0.00 N ATOM 245 CA CYS A 14 -6.165 6.582 1.783 1.00 0.00 C ATOM 246 C CYS A 14 -6.463 7.870 2.550 1.00 0.00 C ATOM 247 O CYS A 14 -7.417 8.580 2.233 1.00 0.00 O ATOM 248 CB CYS A 14 -5.158 6.811 0.654 1.00 0.00 C ATOM 249 SG CYS A 14 -4.545 5.284 -0.149 1.00 0.00 S ATOM 0 H CYS A 14 -7.533 6.095 0.271 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.701 5.859 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.621 7.443 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.306 7.363 1.052 1.00 0.00 H new ATOM 255 N PRO A 15 -5.608 8.143 3.574 1.00 0.00 N ATOM 256 CA PRO A 15 -5.743 9.357 4.359 1.00 0.00 C ATOM 257 C PRO A 15 -5.345 10.586 3.540 1.00 0.00 C ATOM 258 O PRO A 15 -4.575 10.478 2.584 1.00 0.00 O ATOM 259 CB PRO A 15 -4.815 9.130 5.556 1.00 0.00 C ATOM 260 CG PRO A 15 -3.752 8.224 5.036 1.00 0.00 C ATOM 261 CD PRO A 15 -4.451 7.302 4.074 1.00 0.00 C ATOM 0 HA PRO A 15 -6.768 9.550 4.674 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.395 10.069 5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.348 8.678 6.392 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.964 8.788 4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.281 7.665 5.845 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.794 6.995 3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.796 6.392 4.566 1.00 0.00 H new ATOM 269 N GLU A 16 -5.883 11.728 3.944 1.00 0.00 N ATOM 270 CA GLU A 16 -5.537 12.987 3.307 1.00 0.00 C ATOM 271 C GLU A 16 -4.028 13.230 3.397 1.00 0.00 C ATOM 272 O GLU A 16 -3.437 13.087 4.468 1.00 0.00 O ATOM 273 CB GLU A 16 -6.305 14.145 3.948 1.00 0.00 C ATOM 274 CG GLU A 16 -6.037 15.504 3.318 1.00 0.00 C ATOM 275 CD GLU A 16 -6.864 16.579 3.964 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.620 16.268 4.853 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.662 17.728 3.647 1.00 0.00 O ATOM 0 H GLU A 16 -6.557 11.807 4.706 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.819 12.931 2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.373 13.934 3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.049 14.192 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.979 15.749 3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.259 15.463 2.252 1.00 0.00 H new ATOM 285 N GLY A 17 -3.451 13.594 2.262 1.00 0.00 N ATOM 286 CA GLY A 17 -2.029 13.891 2.208 1.00 0.00 C ATOM 287 C GLY A 17 -1.230 12.667 1.755 1.00 0.00 C ATOM 288 O GLY A 17 -0.083 12.793 1.326 1.00 0.00 O ATOM 0 H GLY A 17 -3.941 13.690 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.853 14.719 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.683 14.212 3.191 1.00 0.00 H new ATOM 292 N LYS A 18 -1.867 11.510 1.864 1.00 0.00 N ATOM 293 CA LYS A 18 -1.289 10.285 1.339 1.00 0.00 C ATOM 294 C LYS A 18 -1.805 10.050 -0.081 1.00 0.00 C ATOM 295 O LYS A 18 -2.923 10.443 -0.413 1.00 0.00 O ATOM 296 CB LYS A 18 -1.621 9.095 2.241 1.00 0.00 C ATOM 297 CG LYS A 18 -0.765 8.999 3.497 1.00 0.00 C ATOM 298 CD LYS A 18 -0.812 10.290 4.299 1.00 0.00 C ATOM 299 CE LYS A 18 0.078 10.210 5.530 1.00 0.00 C ATOM 300 NZ LYS A 18 0.009 11.452 6.348 1.00 0.00 N ATOM 0 H LYS A 18 -2.778 11.395 2.308 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.204 10.386 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.669 9.158 2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.506 8.176 1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.114 8.172 4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.266 8.778 3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.494 11.122 3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.839 10.494 4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.221 9.357 6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.109 10.035 5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.630 11.357 7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.319 12.263 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.970 11.606 6.664 1.00 0.00 H new ATOM 314 N ASN A 19 -0.968 9.408 -0.884 1.00 0.00 N ATOM 315 CA ASN A 19 -1.223 9.315 -2.312 1.00 0.00 C ATOM 316 C ASN A 19 -0.945 7.886 -2.780 1.00 0.00 C ATOM 317 O ASN A 19 -1.767 7.283 -3.469 1.00 0.00 O ATOM 318 CB ASN A 19 -0.398 10.314 -3.100 1.00 0.00 C ATOM 319 CG ASN A 19 -0.694 10.314 -4.575 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.373 9.360 -5.293 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.232 11.412 -5.043 1.00 0.00 N ATOM 0 H ASN A 19 -0.113 8.947 -0.573 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.269 9.561 -2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.577 11.313 -2.703 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.660 10.096 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.405 11.509 -6.044 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.479 12.170 -4.407 1.00 0.00 H new ATOM 328 N LEU A 20 0.217 7.385 -2.392 1.00 0.00 N ATOM 329 CA LEU A 20 0.756 6.180 -3.000 1.00 0.00 C ATOM 330 C LEU A 20 0.214 4.953 -2.261 1.00 0.00 C ATOM 331 O LEU A 20 -0.154 5.043 -1.090 1.00 0.00 O ATOM 332 CB LEU A 20 2.289 6.203 -2.977 1.00 0.00 C ATOM 333 CG LEU A 20 2.931 7.484 -3.522 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.447 7.391 -3.424 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.496 7.697 -4.965 1.00 0.00 C ATOM 0 H LEU A 20 0.802 7.792 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 20 0.443 6.131 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.623 6.057 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.658 5.356 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 20 2.603 8.336 -2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.894 8.306 -3.814 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.737 7.261 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.798 6.539 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.953 8.608 -5.352 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.813 6.847 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.411 7.789 -5.008 1.00 0.00 H new ATOM 347 N CYS A 21 0.183 3.838 -2.975 1.00 0.00 N ATOM 348 CA CYS A 21 -0.217 2.577 -2.375 1.00 0.00 C ATOM 349 C CYS A 21 1.001 1.654 -2.338 1.00 0.00 C ATOM 350 O CYS A 21 1.655 1.442 -3.358 1.00 0.00 O ATOM 351 CB CYS A 21 -1.392 1.942 -3.123 1.00 0.00 C ATOM 352 SG CYS A 21 -2.981 2.835 -2.956 1.00 0.00 S ATOM 0 H CYS A 21 0.428 3.781 -3.963 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.570 2.751 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.138 1.876 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.525 0.922 -2.763 1.00 0.00 H new ATOM 358 N TYR A 22 1.269 1.130 -1.151 1.00 0.00 N ATOM 359 CA TYR A 22 2.442 0.293 -0.950 1.00 0.00 C ATOM 360 C TYR A 22 2.043 -1.104 -0.475 1.00 0.00 C ATOM 361 O TYR A 22 0.945 -1.298 0.044 1.00 0.00 O ATOM 362 CB TYR A 22 3.394 0.942 0.057 1.00 0.00 C ATOM 363 CG TYR A 22 2.914 0.871 1.490 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.207 -0.226 2.285 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.170 1.903 2.042 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.770 -0.297 3.595 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.728 1.843 3.349 1.00 0.00 C ATOM 368 CZ TYR A 22 2.030 0.742 4.122 1.00 0.00 C ATOM 369 OH TYR A 22 1.594 0.678 5.426 1.00 0.00 O ATOM 0 H TYR A 22 0.695 1.268 -0.319 1.00 0.00 H new ATOM 0 HA TYR A 22 2.955 0.195 -1.907 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.368 0.457 -0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.538 1.987 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.787 -1.039 1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.932 2.768 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.006 -1.159 4.201 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.149 2.655 3.764 1.00 0.00 H new ATOM 0 HH TYR A 22 1.088 1.489 5.642 1.00 0.00 H new ATOM 379 N LYS A 23 2.957 -2.044 -0.672 1.00 0.00 N ATOM 380 CA LYS A 23 2.790 -3.376 -0.118 1.00 0.00 C ATOM 381 C LYS A 23 4.095 -3.813 0.554 1.00 0.00 C ATOM 382 O LYS A 23 5.180 -3.416 0.128 1.00 0.00 O ATOM 383 CB LYS A 23 2.381 -4.370 -1.205 1.00 0.00 C ATOM 384 CG LYS A 23 3.380 -4.499 -2.348 1.00 0.00 C ATOM 385 CD LYS A 23 2.916 -5.521 -3.376 1.00 0.00 C ATOM 386 CE LYS A 23 1.439 -5.351 -3.699 1.00 0.00 C ATOM 387 NZ LYS A 23 0.979 -6.322 -4.729 1.00 0.00 N ATOM 0 H LYS A 23 3.815 -1.909 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 23 1.994 -3.355 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.240 -5.350 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.417 -4.067 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.512 -3.530 -2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.352 -4.793 -1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.504 -5.415 -4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.094 -6.527 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.852 -5.481 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.259 -4.335 -4.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.060 -6.326 -4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.354 -6.046 -5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.321 -7.274 -4.486 1.00 0.00 H new ATOM 401 N MET A 24 3.947 -4.621 1.593 1.00 0.00 N ATOM 402 CA MET A 24 5.096 -5.074 2.358 1.00 0.00 C ATOM 403 C MET A 24 5.351 -6.565 2.135 1.00 0.00 C ATOM 404 O MET A 24 4.411 -7.360 2.092 1.00 0.00 O ATOM 405 CB MET A 24 4.884 -4.784 3.843 1.00 0.00 C ATOM 406 CG MET A 24 4.868 -3.305 4.200 1.00 0.00 C ATOM 407 SD MET A 24 4.498 -3.013 5.941 1.00 0.00 S ATOM 408 CE MET A 24 5.871 -3.857 6.723 1.00 0.00 C ATOM 0 H MET A 24 3.049 -4.974 1.923 1.00 0.00 H new ATOM 0 HA MET A 24 5.974 -4.529 2.013 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.941 -5.231 4.157 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.674 -5.274 4.412 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.837 -2.867 3.960 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.127 -2.795 3.585 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.972 -3.511 7.752 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.688 -4.932 6.718 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.789 -3.643 6.176 1.00 0.00 H new ATOM 418 N PHE A 25 6.626 -6.901 1.999 1.00 0.00 N ATOM 419 CA PHE A 25 7.029 -8.297 1.946 1.00 0.00 C ATOM 420 C PHE A 25 7.921 -8.655 3.136 1.00 0.00 C ATOM 421 O PHE A 25 8.377 -7.774 3.863 1.00 0.00 O ATOM 422 CB PHE A 25 7.827 -8.480 0.653 1.00 0.00 C ATOM 423 CG PHE A 25 7.018 -8.230 -0.619 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.920 -6.972 -1.129 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.394 -9.266 -1.243 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.168 -6.739 -2.310 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.641 -9.033 -2.426 1.00 0.00 C ATOM 428 CZ PHE A 25 5.543 -7.777 -2.933 1.00 0.00 C ATOM 0 H PHE A 25 7.392 -6.232 1.924 1.00 0.00 H new ATOM 0 HA PHE A 25 6.150 -8.941 1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.681 -7.803 0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.225 -9.494 0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.415 -6.150 -0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.471 -10.265 -0.840 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.091 -5.740 -2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.147 -9.855 -2.922 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.969 -7.601 -3.831 1.00 0.00 H new ATOM 438 N MET A 26 8.140 -9.951 3.300 1.00 0.00 N ATOM 439 CA MET A 26 9.206 -10.426 4.168 1.00 0.00 C ATOM 440 C MET A 26 10.254 -11.206 3.373 1.00 0.00 C ATOM 441 O MET A 26 9.914 -11.950 2.453 1.00 0.00 O ATOM 442 CB MET A 26 8.626 -11.294 5.283 1.00 0.00 C ATOM 443 CG MET A 26 7.679 -10.561 6.223 1.00 0.00 C ATOM 444 SD MET A 26 7.017 -11.631 7.516 1.00 0.00 S ATOM 445 CE MET A 26 5.988 -10.476 8.417 1.00 0.00 C ATOM 0 H MET A 26 7.598 -10.687 2.847 1.00 0.00 H new ATOM 0 HA MET A 26 9.698 -9.561 4.613 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.095 -12.134 4.834 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.447 -11.711 5.866 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.205 -9.725 6.683 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.855 -10.141 5.647 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.593 -10.960 9.310 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.582 -9.609 8.707 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.161 -10.154 7.783 1.00 0.00 H new ATOM 455 N MET A 27 11.507 -11.012 3.756 1.00 0.00 N ATOM 456 CA MET A 27 12.617 -11.542 2.984 1.00 0.00 C ATOM 457 C MET A 27 12.392 -13.018 2.643 1.00 0.00 C ATOM 458 O MET A 27 12.833 -13.491 1.597 1.00 0.00 O ATOM 459 CB MET A 27 13.924 -11.365 3.755 1.00 0.00 C ATOM 460 CG MET A 27 14.460 -9.941 3.765 1.00 0.00 C ATOM 461 SD MET A 27 14.809 -9.316 2.108 1.00 0.00 S ATOM 462 CE MET A 27 16.203 -10.341 1.648 1.00 0.00 C ATOM 0 H MET A 27 11.778 -10.494 4.592 1.00 0.00 H new ATOM 0 HA MET A 27 12.681 -10.987 2.048 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.771 -11.690 4.784 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.679 -12.021 3.322 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.735 -9.288 4.250 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.371 -9.904 4.362 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.689 -9.920 0.768 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.915 -10.379 2.473 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.855 -11.349 1.423 1.00 0.00 H new ATOM 472 N SER A 28 11.704 -13.703 3.545 1.00 0.00 N ATOM 473 CA SER A 28 11.247 -15.054 3.270 1.00 0.00 C ATOM 474 C SER A 28 10.276 -15.049 2.089 1.00 0.00 C ATOM 475 O SER A 28 10.614 -15.511 1.001 1.00 0.00 O ATOM 476 CB SER A 28 10.596 -15.650 4.501 1.00 0.00 C ATOM 477 OG SER A 28 10.135 -16.954 4.275 1.00 0.00 O ATOM 0 H SER A 28 11.452 -13.347 4.467 1.00 0.00 H new ATOM 0 HA SER A 28 12.106 -15.672 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.313 -15.657 5.322 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.762 -15.020 4.811 1.00 0.00 H new ATOM 0 HG SER A 28 9.724 -17.302 5.094 1.00 0.00 H new ATOM 483 N ASP A 29 9.089 -14.519 2.343 1.00 0.00 N ATOM 484 CA ASP A 29 8.030 -14.543 1.348 1.00 0.00 C ATOM 485 C ASP A 29 8.104 -13.272 0.502 1.00 0.00 C ATOM 486 O ASP A 29 7.392 -12.303 0.766 1.00 0.00 O ATOM 487 CB ASP A 29 6.658 -14.673 2.013 1.00 0.00 C ATOM 488 CG ASP A 29 5.500 -14.838 1.038 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.748 -14.916 -0.142 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.397 -15.042 1.486 1.00 0.00 O ATOM 0 H ASP A 29 8.837 -14.070 3.224 1.00 0.00 H new ATOM 0 HA ASP A 29 8.166 -15.412 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.674 -15.529 2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.479 -13.789 2.625 1.00 0.00 H new ATOM 496 N LEU A 30 8.969 -13.315 -0.501 1.00 0.00 N ATOM 497 CA LEU A 30 9.056 -12.229 -1.463 1.00 0.00 C ATOM 498 C LEU A 30 7.910 -12.349 -2.468 1.00 0.00 C ATOM 499 O LEU A 30 7.552 -11.374 -3.126 1.00 0.00 O ATOM 500 CB LEU A 30 10.414 -12.246 -2.175 1.00 0.00 C ATOM 501 CG LEU A 30 11.522 -11.440 -1.486 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.050 -10.964 -0.119 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.772 -12.298 -1.356 1.00 0.00 C ATOM 0 H LEU A 30 9.616 -14.085 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 30 8.969 -11.277 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.744 -13.281 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.281 -11.861 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 30 11.760 -10.563 -2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.844 -10.393 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.170 -10.332 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.798 -11.826 0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.558 -11.724 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.545 -13.183 -0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.109 -12.603 -2.347 1.00 0.00 H new ATOM 515 N THR A 31 7.365 -13.555 -2.554 1.00 0.00 N ATOM 516 CA THR A 31 6.408 -13.870 -3.602 1.00 0.00 C ATOM 517 C THR A 31 5.080 -13.159 -3.342 1.00 0.00 C ATOM 518 O THR A 31 4.492 -12.583 -4.255 1.00 0.00 O ATOM 519 CB THR A 31 6.166 -15.386 -3.713 1.00 0.00 C ATOM 520 OG1 THR A 31 7.403 -16.050 -4.005 1.00 0.00 O ATOM 521 CG2 THR A 31 5.160 -15.687 -4.814 1.00 0.00 C ATOM 0 H THR A 31 7.568 -14.324 -1.916 1.00 0.00 H new ATOM 0 HA THR A 31 6.831 -13.521 -4.544 1.00 0.00 H new ATOM 0 HB THR A 31 5.768 -15.746 -2.764 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.248 -17.015 -4.074 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.002 -16.764 -4.878 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.215 -15.194 -4.588 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.542 -15.320 -5.766 1.00 0.00 H new ATOM 529 N ILE A 32 4.646 -13.223 -2.093 1.00 0.00 N ATOM 530 CA ILE A 32 3.341 -12.698 -1.725 1.00 0.00 C ATOM 531 C ILE A 32 3.505 -11.693 -0.583 1.00 0.00 C ATOM 532 O ILE A 32 4.075 -12.017 0.458 1.00 0.00 O ATOM 533 CB ILE A 32 2.371 -13.816 -1.300 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.071 -14.741 -2.483 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.085 -13.222 -0.746 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.352 -14.058 -3.624 1.00 0.00 C ATOM 0 H ILE A 32 5.174 -13.631 -1.322 1.00 0.00 H new ATOM 0 HA ILE A 32 2.914 -12.208 -2.600 1.00 0.00 H new ATOM 0 HB ILE A 32 2.844 -14.405 -0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.008 -15.157 -2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.466 -15.578 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.411 -14.026 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.314 -12.603 0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.607 -12.611 -1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.174 -14.776 -4.424 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.399 -13.666 -3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.964 -13.239 -4.001 1.00 0.00 H new ATOM 548 N PRO A 33 2.978 -10.462 -0.821 1.00 0.00 N ATOM 549 CA PRO A 33 3.039 -9.415 0.184 1.00 0.00 C ATOM 550 C PRO A 33 2.080 -9.707 1.340 1.00 0.00 C ATOM 551 O PRO A 33 1.124 -10.464 1.182 1.00 0.00 O ATOM 552 CB PRO A 33 2.657 -8.143 -0.581 1.00 0.00 C ATOM 553 CG PRO A 33 1.783 -8.625 -1.689 1.00 0.00 C ATOM 554 CD PRO A 33 2.340 -9.968 -2.082 1.00 0.00 C ATOM 0 HA PRO A 33 4.021 -9.328 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.131 -7.436 0.061 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.539 -7.630 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.746 -8.710 -1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.797 -7.932 -2.530 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.556 -10.643 -2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.065 -9.881 -2.892 1.00 0.00 H new ATOM 562 N VAL A 34 2.370 -9.094 2.477 1.00 0.00 N ATOM 563 CA VAL A 34 1.758 -9.507 3.730 1.00 0.00 C ATOM 564 C VAL A 34 0.903 -8.360 4.274 1.00 0.00 C ATOM 565 O VAL A 34 -0.020 -8.588 5.056 1.00 0.00 O ATOM 566 CB VAL A 34 2.810 -9.915 4.777 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.657 -11.069 4.259 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.691 -8.729 5.138 1.00 0.00 C ATOM 0 H VAL A 34 3.021 -8.313 2.558 1.00 0.00 H new ATOM 0 HA VAL A 34 1.137 -10.381 3.532 1.00 0.00 H new ATOM 0 HB VAL A 34 2.290 -10.245 5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.396 -11.345 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.016 -11.925 4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.167 -10.765 3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.429 -9.036 5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.202 -8.370 4.245 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.075 -7.930 5.549 1.00 0.00 H new ATOM 578 N LYS A 35 1.242 -7.155 3.844 1.00 0.00 N ATOM 579 CA LYS A 35 0.503 -5.975 4.261 1.00 0.00 C ATOM 580 C LYS A 35 0.438 -4.983 3.098 1.00 0.00 C ATOM 581 O LYS A 35 1.391 -4.858 2.329 1.00 0.00 O ATOM 582 CB LYS A 35 1.152 -5.332 5.489 1.00 0.00 C ATOM 583 CG LYS A 35 0.927 -6.091 6.789 1.00 0.00 C ATOM 584 CD LYS A 35 1.179 -5.203 7.998 1.00 0.00 C ATOM 585 CE LYS A 35 0.013 -4.258 8.245 1.00 0.00 C ATOM 586 NZ LYS A 35 0.152 -3.527 9.534 1.00 0.00 N ATOM 0 H LYS A 35 2.019 -6.969 3.210 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.510 -6.267 4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.224 -5.245 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.764 -4.320 5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.095 -6.469 6.820 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.589 -6.956 6.827 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.340 -5.823 8.880 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.091 -4.626 7.844 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.052 -3.541 7.427 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.918 -4.824 8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.663 -2.894 9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.189 -4.209 10.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.028 -2.966 9.522 1.00 0.00 H new ATOM 600 N ARG A 36 -0.693 -4.300 3.007 1.00 0.00 N ATOM 601 CA ARG A 36 -0.836 -3.209 2.056 1.00 0.00 C ATOM 602 C ARG A 36 -1.589 -2.040 2.697 1.00 0.00 C ATOM 603 O ARG A 36 -2.424 -2.244 3.575 1.00 0.00 O ATOM 604 CB ARG A 36 -1.486 -3.660 0.756 1.00 0.00 C ATOM 605 CG ARG A 36 -0.796 -4.827 0.068 1.00 0.00 C ATOM 606 CD ARG A 36 -1.274 -6.165 0.504 1.00 0.00 C ATOM 607 NE ARG A 36 -2.704 -6.378 0.338 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.294 -6.743 -0.817 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.591 -6.899 -1.917 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.604 -6.915 -0.821 1.00 0.00 N ATOM 0 H ARG A 36 -1.520 -4.480 3.576 1.00 0.00 H new ATOM 0 HA ARG A 36 0.163 -2.864 1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.520 -3.937 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.513 -2.815 0.068 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.941 -4.736 -1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.276 -4.760 0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.738 -6.929 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.018 -6.304 1.554 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.302 -6.241 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.583 -6.743 -1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.054 -7.176 -2.783 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.140 -6.771 0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.079 -7.191 -1.680 1.00 0.00 H new ATOM 624 N GLY A 37 -1.265 -0.844 2.231 1.00 0.00 N ATOM 625 CA GLY A 37 -1.807 0.365 2.829 1.00 0.00 C ATOM 626 C GLY A 37 -1.411 1.602 2.023 1.00 0.00 C ATOM 627 O GLY A 37 -0.859 1.483 0.930 1.00 0.00 O ATOM 0 H GLY A 37 -0.634 -0.685 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.893 0.293 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.445 0.462 3.852 1.00 0.00 H new ATOM 631 N CYS A 38 -1.706 2.760 2.594 1.00 0.00 N ATOM 632 CA CYS A 38 -1.462 4.016 1.906 1.00 0.00 C ATOM 633 C CYS A 38 -0.259 4.699 2.564 1.00 0.00 C ATOM 634 O CYS A 38 0.012 4.483 3.743 1.00 0.00 O ATOM 635 CB CYS A 38 -2.749 4.806 2.149 1.00 0.00 C ATOM 636 SG CYS A 38 -4.231 4.062 1.427 1.00 0.00 S ATOM 0 H CYS A 38 -2.112 2.855 3.525 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.238 3.918 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.898 4.913 3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.627 5.810 1.743 1.00 0.00 H new ATOM 642 N ILE A 39 0.429 5.505 1.770 1.00 0.00 N ATOM 643 CA ILE A 39 1.446 6.395 2.308 1.00 0.00 C ATOM 644 C ILE A 39 1.710 7.523 1.306 1.00 0.00 C ATOM 645 O ILE A 39 1.365 7.407 0.132 1.00 0.00 O ATOM 646 CB ILE A 39 2.757 5.649 2.612 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.668 6.508 3.494 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.466 5.270 1.321 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.702 5.715 4.260 1.00 0.00 C ATOM 0 H ILE A 39 0.303 5.561 0.759 1.00 0.00 H new ATOM 0 HA ILE A 39 1.076 6.805 3.248 1.00 0.00 H new ATOM 0 HB ILE A 39 2.517 4.734 3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.177 7.241 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.053 7.064 4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.391 4.743 1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.820 4.623 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.696 6.172 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.308 6.393 4.861 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.202 5.000 4.913 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.343 5.180 3.559 1.00 0.00 H new ATOM 661 N ASP A 40 2.317 8.587 1.811 1.00 0.00 N ATOM 662 CA ASP A 40 2.634 9.732 0.975 1.00 0.00 C ATOM 663 C ASP A 40 4.016 9.536 0.349 1.00 0.00 C ATOM 664 O ASP A 40 4.192 9.736 -0.851 1.00 0.00 O ATOM 665 CB ASP A 40 2.585 11.029 1.785 1.00 0.00 C ATOM 666 CG ASP A 40 3.411 11.003 3.064 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.857 9.944 3.439 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.722 12.055 3.569 1.00 0.00 O ATOM 0 H ASP A 40 2.597 8.680 2.787 1.00 0.00 H new ATOM 0 HA ASP A 40 1.890 9.810 0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.935 11.849 1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.548 11.244 2.041 1.00 0.00 H new ATOM 674 N VAL A 41 4.963 9.145 1.191 1.00 0.00 N ATOM 675 CA VAL A 41 6.328 8.940 0.740 1.00 0.00 C ATOM 676 C VAL A 41 6.681 7.456 0.858 1.00 0.00 C ATOM 677 O VAL A 41 6.480 6.848 1.907 1.00 0.00 O ATOM 678 CB VAL A 41 7.333 9.781 1.551 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.752 9.538 1.055 1.00 0.00 C ATOM 680 CG2 VAL A 41 6.985 11.259 1.462 1.00 0.00 C ATOM 0 H VAL A 41 4.810 8.965 2.183 1.00 0.00 H new ATOM 0 HA VAL A 41 6.393 9.262 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 41 7.275 9.475 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.449 10.139 1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.001 8.483 1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.823 9.818 0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.705 11.838 2.040 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.016 11.578 0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.984 11.422 1.861 1.00 0.00 H new ATOM 690 N CYS A 42 7.204 6.917 -0.234 1.00 0.00 N ATOM 691 CA CYS A 42 7.459 5.489 -0.315 1.00 0.00 C ATOM 692 C CYS A 42 8.619 5.153 0.622 1.00 0.00 C ATOM 693 O CYS A 42 9.710 5.708 0.487 1.00 0.00 O ATOM 694 CB CYS A 42 7.738 5.044 -1.753 1.00 0.00 C ATOM 695 SG CYS A 42 7.924 3.238 -1.975 1.00 0.00 S ATOM 0 H CYS A 42 7.458 7.444 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 42 6.571 4.941 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.925 5.392 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.648 5.534 -2.100 1.00 0.00 H new ATOM 701 N PRO A 43 8.340 4.224 1.575 1.00 0.00 N ATOM 702 CA PRO A 43 9.342 3.829 2.551 1.00 0.00 C ATOM 703 C PRO A 43 10.455 3.013 1.892 1.00 0.00 C ATOM 704 O PRO A 43 10.189 2.157 1.050 1.00 0.00 O ATOM 705 CB PRO A 43 8.555 3.013 3.581 1.00 0.00 C ATOM 706 CG PRO A 43 7.373 2.506 2.829 1.00 0.00 C ATOM 707 CD PRO A 43 7.040 3.585 1.834 1.00 0.00 C ATOM 0 HA PRO A 43 9.850 4.677 3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.153 2.194 3.980 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.253 3.629 4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.600 1.565 2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.534 2.316 3.498 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.607 3.172 0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.317 4.294 2.237 1.00 0.00 H new ATOM 715 N LYS A 44 11.680 3.304 2.303 1.00 0.00 N ATOM 716 CA LYS A 44 12.836 2.607 1.764 1.00 0.00 C ATOM 717 C LYS A 44 12.840 1.165 2.276 1.00 0.00 C ATOM 718 O LYS A 44 12.229 0.863 3.299 1.00 0.00 O ATOM 719 CB LYS A 44 14.132 3.323 2.148 1.00 0.00 C ATOM 720 CG LYS A 44 14.296 4.703 1.525 1.00 0.00 C ATOM 721 CD LYS A 44 15.600 5.355 1.962 1.00 0.00 C ATOM 722 CE LYS A 44 15.795 6.707 1.292 1.00 0.00 C ATOM 723 NZ LYS A 44 17.064 7.360 1.714 1.00 0.00 N ATOM 0 H LYS A 44 11.898 4.013 3.003 1.00 0.00 H new ATOM 0 HA LYS A 44 12.774 2.601 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.171 3.420 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.977 2.702 1.853 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.275 4.619 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.456 5.336 1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.601 5.480 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.436 4.701 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.796 6.579 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.954 7.357 1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.158 8.278 1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.053 7.506 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.869 6.752 1.459 1.00 0.00 H new ATOM 737 N ASN A 45 13.538 0.312 1.538 1.00 0.00 N ATOM 738 CA ASN A 45 13.529 -1.111 1.832 1.00 0.00 C ATOM 739 C ASN A 45 14.374 -1.375 3.081 1.00 0.00 C ATOM 740 O ASN A 45 15.401 -0.733 3.286 1.00 0.00 O ATOM 741 CB ASN A 45 14.026 -1.932 0.657 1.00 0.00 C ATOM 742 CG ASN A 45 13.113 -1.894 -0.536 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.907 -1.658 -0.414 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.667 -2.208 -1.681 1.00 0.00 N ATOM 0 H ASN A 45 14.112 0.579 0.739 1.00 0.00 H new ATOM 0 HA ASN A 45 12.500 -1.420 2.019 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.010 -1.569 0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.151 -2.967 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.097 -2.266 -2.525 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.669 -2.394 -1.729 1.00 0.00 H new ATOM 751 N SER A 46 13.907 -2.322 3.881 1.00 0.00 N ATOM 752 CA SER A 46 14.640 -2.724 5.070 1.00 0.00 C ATOM 753 C SER A 46 15.230 -4.122 4.871 1.00 0.00 C ATOM 754 O SER A 46 14.997 -4.759 3.845 1.00 0.00 O ATOM 755 CB SER A 46 13.734 -2.688 6.285 1.00 0.00 C ATOM 756 OG SER A 46 12.716 -3.648 6.211 1.00 0.00 O ATOM 0 H SER A 46 13.031 -2.822 3.730 1.00 0.00 H new ATOM 0 HA SER A 46 15.458 -2.024 5.237 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.327 -2.857 7.184 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.291 -1.696 6.377 1.00 0.00 H new ATOM 0 HG SER A 46 12.507 -3.832 5.271 1.00 0.00 H new ATOM 762 N LEU A 47 15.987 -4.558 5.871 1.00 0.00 N ATOM 763 CA LEU A 47 16.660 -5.842 5.792 1.00 0.00 C ATOM 764 C LEU A 47 15.644 -6.963 6.012 1.00 0.00 C ATOM 765 O LEU A 47 15.838 -8.085 5.547 1.00 0.00 O ATOM 766 CB LEU A 47 17.796 -5.918 6.820 1.00 0.00 C ATOM 767 CG LEU A 47 18.938 -4.916 6.607 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.930 -5.003 7.758 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.626 -5.203 5.281 1.00 0.00 C ATOM 0 H LEU A 47 16.147 -4.044 6.737 1.00 0.00 H new ATOM 0 HA LEU A 47 17.102 -5.958 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.376 -5.760 7.814 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.211 -6.926 6.805 1.00 0.00 H new ATOM 0 HG LEU A 47 18.533 -3.904 6.581 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.737 -4.288 7.598 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.422 -4.773 8.694 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.343 -6.011 7.807 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.437 -4.491 5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 47 20.029 -6.216 5.292 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.905 -5.109 4.469 1.00 0.00 H new ATOM 781 N LEU A 48 14.578 -6.621 6.724 1.00 0.00 N ATOM 782 CA LEU A 48 13.615 -7.619 7.156 1.00 0.00 C ATOM 783 C LEU A 48 12.448 -7.656 6.165 1.00 0.00 C ATOM 784 O LEU A 48 12.056 -8.726 5.701 1.00 0.00 O ATOM 785 CB LEU A 48 13.121 -7.312 8.575 1.00 0.00 C ATOM 786 CG LEU A 48 14.204 -7.331 9.662 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.605 -6.935 11.004 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.824 -8.719 9.737 1.00 0.00 C ATOM 0 H LEU A 48 14.361 -5.667 7.012 1.00 0.00 H new ATOM 0 HA LEU A 48 14.093 -8.598 7.178 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.648 -6.330 8.573 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.351 -8.037 8.839 1.00 0.00 H new ATOM 0 HG LEU A 48 14.983 -6.611 9.411 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.382 -6.952 11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.187 -5.931 10.934 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.817 -7.638 11.272 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.593 -8.733 10.509 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.052 -9.449 9.981 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.271 -8.970 8.775 1.00 0.00 H new ATOM 800 N VAL A 49 11.924 -6.475 5.872 1.00 0.00 N ATOM 801 CA VAL A 49 10.744 -6.367 5.031 1.00 0.00 C ATOM 802 C VAL A 49 11.048 -5.448 3.846 1.00 0.00 C ATOM 803 O VAL A 49 11.800 -4.485 3.982 1.00 0.00 O ATOM 804 CB VAL A 49 9.531 -5.827 5.811 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.105 -6.816 6.886 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.854 -4.475 6.430 1.00 0.00 C ATOM 0 H VAL A 49 12.295 -5.584 6.202 1.00 0.00 H new ATOM 0 HA VAL A 49 10.490 -7.366 4.677 1.00 0.00 H new ATOM 0 HB VAL A 49 8.703 -5.698 5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.247 -6.418 7.427 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.833 -7.764 6.421 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.930 -6.976 7.581 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.985 -4.109 6.977 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.696 -4.580 7.114 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.112 -3.767 5.643 1.00 0.00 H new ATOM 816 N LYS A 50 10.448 -5.779 2.713 1.00 0.00 N ATOM 817 CA LYS A 50 10.642 -4.995 1.506 1.00 0.00 C ATOM 818 C LYS A 50 9.388 -4.161 1.238 1.00 0.00 C ATOM 819 O LYS A 50 8.274 -4.601 1.514 1.00 0.00 O ATOM 820 CB LYS A 50 10.956 -5.901 0.313 1.00 0.00 C ATOM 821 CG LYS A 50 11.158 -5.160 -1.003 1.00 0.00 C ATOM 822 CD LYS A 50 11.436 -6.127 -2.144 1.00 0.00 C ATOM 823 CE LYS A 50 11.620 -5.389 -3.462 1.00 0.00 C ATOM 824 NZ LYS A 50 11.817 -6.326 -4.601 1.00 0.00 N ATOM 0 H LYS A 50 9.826 -6.581 2.605 1.00 0.00 H new ATOM 0 HA LYS A 50 11.493 -4.328 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.856 -6.475 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.143 -6.617 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.270 -4.571 -1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.988 -4.461 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.331 -6.707 -1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.612 -6.834 -2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.747 -4.764 -3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.479 -4.722 -3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.938 -5.783 -5.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.664 -6.905 -4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.986 -6.945 -4.689 1.00 0.00 H new ATOM 838 N TYR A 51 9.612 -2.971 0.700 1.00 0.00 N ATOM 839 CA TYR A 51 8.517 -2.057 0.419 1.00 0.00 C ATOM 840 C TYR A 51 8.401 -1.785 -1.081 1.00 0.00 C ATOM 841 O TYR A 51 9.372 -1.383 -1.720 1.00 0.00 O ATOM 842 CB TYR A 51 8.710 -0.745 1.184 1.00 0.00 C ATOM 843 CG TYR A 51 8.682 -0.903 2.688 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.852 -1.108 3.405 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.486 -0.843 3.388 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.832 -1.252 4.778 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.454 -0.986 4.761 1.00 0.00 C ATOM 848 CZ TYR A 51 8.630 -1.190 5.453 1.00 0.00 C ATOM 849 OH TYR A 51 8.605 -1.332 6.822 1.00 0.00 O ATOM 0 H TYR A 51 10.536 -2.618 0.451 1.00 0.00 H new ATOM 0 HA TYR A 51 7.591 -2.525 0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.663 -0.303 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.929 -0.045 0.887 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.795 -1.156 2.880 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.564 -0.682 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.752 -1.412 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.514 -0.938 5.290 1.00 0.00 H new ATOM 0 HH TYR A 51 7.681 -1.262 7.141 1.00 0.00 H new ATOM 859 N VAL A 52 7.202 -2.013 -1.599 1.00 0.00 N ATOM 860 CA VAL A 52 6.903 -1.655 -2.976 1.00 0.00 C ATOM 861 C VAL A 52 5.685 -0.731 -3.004 1.00 0.00 C ATOM 862 O VAL A 52 4.653 -1.037 -2.410 1.00 0.00 O ATOM 863 CB VAL A 52 6.634 -2.898 -3.847 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.353 -2.489 -5.285 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.814 -3.855 -3.787 1.00 0.00 C ATOM 0 H VAL A 52 6.428 -2.440 -1.091 1.00 0.00 H new ATOM 0 HA VAL A 52 7.773 -1.145 -3.390 1.00 0.00 H new ATOM 0 HB VAL A 52 5.755 -3.410 -3.456 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.165 -3.379 -5.886 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.478 -1.840 -5.314 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.214 -1.955 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.607 -4.727 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.709 -3.353 -4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.973 -4.173 -2.756 1.00 0.00 H new ATOM 875 N CYS A 53 5.845 0.384 -3.704 1.00 0.00 N ATOM 876 CA CYS A 53 4.782 1.371 -3.792 1.00 0.00 C ATOM 877 C CYS A 53 4.386 1.518 -5.262 1.00 0.00 C ATOM 878 O CYS A 53 5.137 1.124 -6.154 1.00 0.00 O ATOM 879 CB CYS A 53 5.198 2.710 -3.178 1.00 0.00 C ATOM 880 SG CYS A 53 6.054 2.579 -1.564 1.00 0.00 S ATOM 0 H CYS A 53 6.694 0.625 -4.215 1.00 0.00 H new ATOM 0 HA CYS A 53 3.921 1.034 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.852 3.228 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.309 3.329 -3.053 1.00 0.00 H new ATOM 886 N CYS A 54 3.205 2.086 -5.470 1.00 0.00 N ATOM 887 CA CYS A 54 2.762 2.417 -6.813 1.00 0.00 C ATOM 888 C CYS A 54 1.694 3.509 -6.711 1.00 0.00 C ATOM 889 O CYS A 54 0.961 3.574 -5.725 1.00 0.00 O ATOM 890 CB CYS A 54 2.248 1.185 -7.560 1.00 0.00 C ATOM 891 SG CYS A 54 1.199 0.067 -6.561 1.00 0.00 S ATOM 0 H CYS A 54 2.543 2.324 -4.731 1.00 0.00 H new ATOM 0 HA CYS A 54 3.606 2.787 -7.395 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.679 1.515 -8.429 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.102 0.621 -7.934 1.00 0.00 H new ATOM 897 N ASN A 55 1.639 4.338 -7.740 1.00 0.00 N ATOM 898 CA ASN A 55 1.008 5.641 -7.621 1.00 0.00 C ATOM 899 C ASN A 55 -0.355 5.608 -8.315 1.00 0.00 C ATOM 900 O ASN A 55 -0.801 6.613 -8.867 1.00 0.00 O ATOM 901 CB ASN A 55 1.879 6.745 -8.192 1.00 0.00 C ATOM 902 CG ASN A 55 2.187 6.579 -9.654 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.906 5.535 -10.253 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.833 7.571 -10.211 1.00 0.00 N ATOM 0 H ASN A 55 2.022 4.133 -8.663 1.00 0.00 H new ATOM 0 HA ASN A 55 0.872 5.863 -6.563 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.381 7.703 -8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.815 6.782 -7.635 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.130 7.504 -11.185 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.040 8.412 -9.672 1.00 0.00 H new ATOM 911 N THR A 56 -0.982 4.440 -8.264 1.00 0.00 N ATOM 912 CA THR A 56 -2.316 4.283 -8.813 1.00 0.00 C ATOM 913 C THR A 56 -3.211 3.518 -7.833 1.00 0.00 C ATOM 914 O THR A 56 -2.729 2.985 -6.836 1.00 0.00 O ATOM 915 CB THR A 56 -2.287 3.547 -10.165 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.667 2.264 -10.000 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.510 4.353 -11.194 1.00 0.00 C ATOM 0 H THR A 56 -0.589 3.595 -7.850 1.00 0.00 H new ATOM 0 HA THR A 56 -2.723 5.281 -8.974 1.00 0.00 H new ATOM 0 HB THR A 56 -3.311 3.421 -10.516 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.651 1.796 -10.861 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.500 3.818 -12.143 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.986 5.324 -11.330 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.487 4.496 -10.847 1.00 0.00 H new ATOM 925 N ASP A 57 -4.496 3.490 -8.154 1.00 0.00 N ATOM 926 CA ASP A 57 -5.484 2.952 -7.235 1.00 0.00 C ATOM 927 C ASP A 57 -5.427 1.424 -7.269 1.00 0.00 C ATOM 928 O ASP A 57 -5.352 0.826 -8.342 1.00 0.00 O ATOM 929 CB ASP A 57 -6.887 3.451 -7.589 1.00 0.00 C ATOM 930 CG ASP A 57 -7.127 4.923 -7.284 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.884 5.328 -6.171 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.397 5.663 -8.201 1.00 0.00 O ATOM 0 H ASP A 57 -4.876 3.831 -9.037 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.257 3.297 -6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.063 3.279 -8.651 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.619 2.856 -7.044 1.00 0.00 H new ATOM 938 N ARG A 58 -5.466 0.836 -6.082 1.00 0.00 N ATOM 939 CA ARG A 58 -5.613 -0.606 -5.966 1.00 0.00 C ATOM 940 C ARG A 58 -4.518 -1.317 -6.765 1.00 0.00 C ATOM 941 O ARG A 58 -4.728 -2.418 -7.268 1.00 0.00 O ATOM 942 CB ARG A 58 -7.003 -1.078 -6.363 1.00 0.00 C ATOM 943 CG ARG A 58 -8.140 -0.475 -5.554 1.00 0.00 C ATOM 944 CD ARG A 58 -9.423 -0.356 -6.293 1.00 0.00 C ATOM 945 NE ARG A 58 -9.482 0.761 -7.222 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.436 0.927 -8.158 1.00 0.00 C ATOM 947 NH1 ARG A 58 -11.388 0.036 -8.321 1.00 0.00 N ATOM 948 NH2 ARG A 58 -10.375 2.000 -8.929 1.00 0.00 N ATOM 0 H ARG A 58 -5.398 1.331 -5.193 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.494 -0.870 -4.915 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.163 -0.845 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.044 -2.163 -6.266 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.302 -1.086 -4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.840 0.515 -5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.597 -1.280 -6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.235 -0.256 -5.573 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.750 1.468 -7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.412 -0.798 -7.734 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.103 0.178 -9.035 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.620 2.674 -8.806 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.083 2.153 -9.647 1.00 0.00 H new ATOM 962 N CYS A 59 -3.372 -0.657 -6.855 1.00 0.00 N ATOM 963 CA CYS A 59 -2.291 -1.144 -7.696 1.00 0.00 C ATOM 964 C CYS A 59 -1.482 -2.162 -6.890 1.00 0.00 C ATOM 965 O CYS A 59 -0.799 -3.012 -7.464 1.00 0.00 O ATOM 966 CB CYS A 59 -1.471 0.115 -7.983 1.00 0.00 C ATOM 967 SG CYS A 59 -0.663 0.830 -6.533 1.00 0.00 S ATOM 0 H CYS A 59 -3.169 0.211 -6.359 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.612 -1.637 -8.614 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.710 -0.124 -8.726 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.125 0.866 -8.426 1.00 0.00 H new ATOM 973 N ASN A 60 -1.579 -2.042 -5.575 1.00 0.00 N ATOM 974 CA ASN A 60 -0.910 -2.975 -4.686 1.00 0.00 C ATOM 975 C ASN A 60 -1.903 -4.049 -4.237 1.00 0.00 C ATOM 976 O ASN A 60 -1.520 -5.194 -4.001 1.00 0.00 O ATOM 977 CB ASN A 60 -0.384 -2.266 -3.436 1.00 0.00 C ATOM 978 CG ASN A 60 -1.537 -1.724 -2.589 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.706 -1.899 -2.896 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.147 -1.054 -1.508 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.065 -3.777 -4.114 1.00 0.00 O ATOM 0 H ASN A 60 -2.112 -1.311 -5.103 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.074 -3.416 -5.229 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.213 -2.960 -2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.274 -1.448 -3.727 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.842 -0.651 -0.879 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.153 -0.943 -1.308 1.00 0.00 H new