USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=13 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 164:sc= -0.167 (180deg=-0.948) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -167:sc= 0.331 (180deg=0.0367) USER MOD Set 2.2: A 11 TYR OH : rot 180:sc= 0.289 USER MOD Single : A 4 ASN : amide:sc= -0.556 K(o=-0.56,f=-5.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ -173:sc= 0.178 (180deg=0.114) USER MOD Single : A 19 ASN : amide:sc= -0.298 K(o=-0.3,f=-3.4!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -162:sc= 0 (180deg=-0.206) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0187 (180deg=-0.29) 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= 0.767 K(o=0.77,f=-3.5!) USER MOD Single : A 46 SER OG : rot -20:sc= 1.3 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0288 K(o=0.029,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.5! USER MOD Single : A 60 ASN : amide:sc= -3.35 K(o=-3.3,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -7.306 5.147 -3.266 1.00 0.00 N ATOM 41 CA LYS A 2 -7.622 3.859 -2.673 1.00 0.00 C ATOM 42 C LYS A 2 -6.414 2.930 -2.805 1.00 0.00 C ATOM 43 O LYS A 2 -5.768 2.891 -3.852 1.00 0.00 O ATOM 44 CB LYS A 2 -8.854 3.242 -3.335 1.00 0.00 C ATOM 45 CG LYS A 2 -10.119 4.083 -3.220 1.00 0.00 C ATOM 46 CD LYS A 2 -11.301 3.400 -3.891 1.00 0.00 C ATOM 47 CE LYS A 2 -12.578 4.210 -3.723 1.00 0.00 C ATOM 48 NZ LYS A 2 -13.778 3.460 -4.181 1.00 0.00 N ATOM 0 HA LYS A 2 -7.851 4.001 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.639 3.075 -4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.040 2.265 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.347 4.259 -2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.952 5.058 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.091 3.265 -4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.440 2.407 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.699 4.482 -2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.495 5.139 -4.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.586 4.111 -4.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.587 3.033 -5.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.002 2.711 -3.495 1.00 0.00 H new ATOM 62 N CYS A 3 -6.144 2.205 -1.731 1.00 0.00 N ATOM 63 CA CYS A 3 -5.091 1.203 -1.748 1.00 0.00 C ATOM 64 C CYS A 3 -5.694 -0.136 -1.317 1.00 0.00 C ATOM 65 O CYS A 3 -6.699 -0.167 -0.607 1.00 0.00 O ATOM 66 CB CYS A 3 -3.909 1.607 -0.865 1.00 0.00 C ATOM 67 SG CYS A 3 -3.079 3.162 -1.358 1.00 0.00 S ATOM 0 H CYS A 3 -6.636 2.291 -0.842 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.690 1.112 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.259 1.708 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.175 0.801 -0.874 1.00 0.00 H new ATOM 73 N ASN A 4 -5.057 -1.207 -1.764 1.00 0.00 N ATOM 74 CA ASN A 4 -5.621 -2.537 -1.597 1.00 0.00 C ATOM 75 C ASN A 4 -5.370 -3.018 -0.167 1.00 0.00 C ATOM 76 O ASN A 4 -4.494 -2.499 0.521 1.00 0.00 O ATOM 77 CB ASN A 4 -5.055 -3.521 -2.606 1.00 0.00 C ATOM 78 CG ASN A 4 -5.584 -3.330 -4.001 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.725 -2.899 -4.199 1.00 0.00 O ATOM 80 ND2 ASN A 4 -4.791 -3.724 -4.963 1.00 0.00 N ATOM 0 H ASN A 4 -4.156 -1.182 -2.242 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.694 -2.481 -1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.969 -3.426 -2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.281 -4.535 -2.277 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.106 -3.684 -5.932 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.857 -4.072 -4.744 1.00 0.00 H new ATOM 87 N LYS A 5 -6.157 -4.004 0.237 1.00 0.00 N ATOM 88 CA LYS A 5 -6.049 -4.543 1.584 1.00 0.00 C ATOM 89 C LYS A 5 -6.130 -6.069 1.523 1.00 0.00 C ATOM 90 O LYS A 5 -5.105 -6.748 1.504 1.00 0.00 O ATOM 91 CB LYS A 5 -7.146 -3.979 2.488 1.00 0.00 C ATOM 92 CG LYS A 5 -7.149 -4.546 3.901 1.00 0.00 C ATOM 93 CD LYS A 5 -8.382 -4.100 4.674 1.00 0.00 C ATOM 94 CE LYS A 5 -9.634 -4.806 4.174 1.00 0.00 C ATOM 95 NZ LYS A 5 -10.824 -4.484 5.008 1.00 0.00 N ATOM 0 H LYS A 5 -6.871 -4.444 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.089 -4.249 2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.033 -2.896 2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.115 -4.175 2.029 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.118 -5.635 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.251 -4.222 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.244 -4.308 5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.506 -3.022 4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.826 -4.516 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.469 -5.883 4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.656 -4.984 4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.652 -4.783 5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.997 -3.459 4.984 1.00 0.00 H new ATOM 109 N LEU A 6 -7.358 -6.564 1.497 1.00 0.00 N ATOM 110 CA LEU A 6 -7.587 -7.999 1.505 1.00 0.00 C ATOM 111 C LEU A 6 -8.202 -8.420 0.168 1.00 0.00 C ATOM 112 O LEU A 6 -8.993 -7.682 -0.415 1.00 0.00 O ATOM 113 CB LEU A 6 -8.493 -8.393 2.677 1.00 0.00 C ATOM 114 CG LEU A 6 -8.731 -9.901 2.841 1.00 0.00 C ATOM 115 CD1 LEU A 6 -7.433 -10.594 3.230 1.00 0.00 C ATOM 116 CD2 LEU A 6 -9.804 -10.135 3.893 1.00 0.00 C ATOM 0 H LEU A 6 -8.205 -5.997 1.470 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.637 -8.517 1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.056 -8.008 3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.457 -7.901 2.551 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.071 -10.321 1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.611 -11.663 3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.687 -10.432 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.070 -10.184 4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.973 -11.206 4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.479 -9.714 4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.731 -9.654 3.581 1.00 0.00 H new ATOM 128 N VAL A 7 -7.814 -9.605 -0.278 1.00 0.00 N ATOM 129 CA VAL A 7 -8.381 -10.172 -1.489 1.00 0.00 C ATOM 130 C VAL A 7 -9.882 -10.393 -1.288 1.00 0.00 C ATOM 131 O VAL A 7 -10.336 -10.611 -0.166 1.00 0.00 O ATOM 132 CB VAL A 7 -7.706 -11.503 -1.872 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.224 -11.289 -2.145 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.899 -12.535 -0.770 1.00 0.00 C ATOM 0 H VAL A 7 -7.113 -10.189 0.178 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.208 -9.469 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.175 -11.877 -2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.763 -12.239 -2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.104 -10.582 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.743 -10.892 -1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.416 -13.469 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.456 -12.167 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.964 -12.710 -0.617 1.00 0.00 H new ATOM 144 N PRO A 8 -10.630 -10.326 -2.423 1.00 0.00 N ATOM 145 CA PRO A 8 -10.007 -10.103 -3.716 1.00 0.00 C ATOM 146 C PRO A 8 -9.770 -8.613 -3.962 1.00 0.00 C ATOM 147 O PRO A 8 -8.718 -8.222 -4.468 1.00 0.00 O ATOM 148 CB PRO A 8 -11.001 -10.707 -4.715 1.00 0.00 C ATOM 149 CG PRO A 8 -12.336 -10.488 -4.089 1.00 0.00 C ATOM 150 CD PRO A 8 -12.102 -10.593 -2.605 1.00 0.00 C ATOM 0 HA PRO A 8 -9.021 -10.560 -3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.933 -10.219 -5.687 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.807 -11.767 -4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.740 -9.511 -4.355 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.056 -11.233 -4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.705 -9.868 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.373 -11.580 -2.231 1.00 0.00 H new ATOM 158 N ILE A 9 -10.763 -7.818 -3.592 1.00 0.00 N ATOM 159 CA ILE A 9 -10.819 -6.433 -4.028 1.00 0.00 C ATOM 160 C ILE A 9 -10.731 -5.514 -2.806 1.00 0.00 C ATOM 161 O ILE A 9 -10.435 -4.327 -2.938 1.00 0.00 O ATOM 162 CB ILE A 9 -12.057 -6.191 -4.891 1.00 0.00 C ATOM 163 CG1 ILE A 9 -12.075 -7.132 -6.098 1.00 0.00 C ATOM 164 CG2 ILE A 9 -12.157 -4.722 -5.308 1.00 0.00 C ATOM 165 CD1 ILE A 9 -10.843 -6.916 -6.981 1.00 0.00 C ATOM 0 H ILE A 9 -11.537 -8.107 -2.994 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.966 -6.200 -4.665 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.940 -6.416 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.105 -8.167 -5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.980 -6.963 -6.682 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.047 -4.578 -5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.223 -4.095 -4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.272 -4.446 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.881 -7.597 -7.831 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.829 -5.887 -7.341 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.941 -7.110 -6.401 1.00 0.00 H new ATOM 177 N ALA A 10 -10.995 -6.097 -1.647 1.00 0.00 N ATOM 178 CA ALA A 10 -11.111 -5.319 -0.427 1.00 0.00 C ATOM 179 C ALA A 10 -9.976 -4.295 -0.370 1.00 0.00 C ATOM 180 O ALA A 10 -8.818 -4.632 -0.613 1.00 0.00 O ATOM 181 CB ALA A 10 -11.110 -6.257 0.782 1.00 0.00 C ATOM 0 H ALA A 10 -11.132 -7.101 -1.527 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.053 -4.770 -0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.197 -5.671 1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.953 -6.945 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.179 -6.824 0.802 1.00 0.00 H new ATOM 187 N TYR A 11 -10.347 -3.063 -0.047 1.00 0.00 N ATOM 188 CA TYR A 11 -9.397 -1.964 -0.078 1.00 0.00 C ATOM 189 C TYR A 11 -9.605 -1.028 1.115 1.00 0.00 C ATOM 190 O TYR A 11 -10.640 -1.081 1.777 1.00 0.00 O ATOM 191 CB TYR A 11 -9.525 -1.187 -1.390 1.00 0.00 C ATOM 192 CG TYR A 11 -10.879 -0.544 -1.592 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.150 0.720 -1.091 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.882 -1.204 -2.287 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.386 1.312 -1.273 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.121 -0.622 -2.476 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.368 0.637 -1.967 1.00 0.00 C ATOM 198 OH TYR A 11 -14.601 1.221 -2.154 1.00 0.00 O ATOM 0 H TYR A 11 -11.292 -2.803 0.237 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.392 -2.382 -0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.758 -0.413 -1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.327 -1.863 -2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.382 1.252 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.691 -2.189 -2.687 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.581 2.297 -0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.892 -1.149 -3.019 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.177 0.613 -2.664 1.00 0.00 H new ATOM 208 N LYS A 12 -8.601 -0.195 1.353 1.00 0.00 N ATOM 209 CA LYS A 12 -8.722 0.855 2.350 1.00 0.00 C ATOM 210 C LYS A 12 -8.752 2.216 1.651 1.00 0.00 C ATOM 211 O LYS A 12 -8.135 2.391 0.601 1.00 0.00 O ATOM 212 CB LYS A 12 -7.571 0.787 3.354 1.00 0.00 C ATOM 213 CG LYS A 12 -7.615 -0.420 4.282 1.00 0.00 C ATOM 214 CD LYS A 12 -6.525 -0.345 5.340 1.00 0.00 C ATOM 215 CE LYS A 12 -6.626 -1.502 6.323 1.00 0.00 C ATOM 216 NZ LYS A 12 -5.649 -1.373 7.438 1.00 0.00 N ATOM 0 H LYS A 12 -7.702 -0.226 0.873 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.651 0.716 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.628 0.775 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.578 1.694 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.590 -0.474 4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.497 -1.334 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.547 -0.359 4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.602 0.600 5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.636 -1.545 6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.454 -2.441 5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.751 -2.181 8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.683 -1.358 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.829 -0.490 7.957 1.00 0.00 H new ATOM 230 N THR A 13 -9.471 3.143 2.261 1.00 0.00 N ATOM 231 CA THR A 13 -9.508 4.510 1.769 1.00 0.00 C ATOM 232 C THR A 13 -8.326 5.307 2.321 1.00 0.00 C ATOM 233 O THR A 13 -8.132 5.376 3.535 1.00 0.00 O ATOM 234 CB THR A 13 -10.824 5.214 2.148 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.930 4.509 1.570 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.824 6.650 1.645 1.00 0.00 C ATOM 0 H THR A 13 -10.035 2.975 3.094 1.00 0.00 H new ATOM 0 HA THR A 13 -9.444 4.466 0.682 1.00 0.00 H new ATOM 0 HB THR A 13 -10.916 5.220 3.234 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.767 4.957 1.813 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.761 7.132 1.922 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.991 7.192 2.092 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.720 6.655 0.560 1.00 0.00 H new ATOM 244 N CYS A 14 -7.566 5.890 1.406 1.00 0.00 N ATOM 245 CA CYS A 14 -6.325 6.553 1.774 1.00 0.00 C ATOM 246 C CYS A 14 -6.671 7.812 2.572 1.00 0.00 C ATOM 247 O CYS A 14 -7.649 8.493 2.270 1.00 0.00 O ATOM 248 CB CYS A 14 -5.468 6.872 0.547 1.00 0.00 C ATOM 249 SG CYS A 14 -4.786 5.408 -0.314 1.00 0.00 S ATOM 0 H CYS A 14 -7.785 5.917 0.410 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.723 5.886 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.069 7.444 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.642 7.513 0.855 1.00 0.00 H new ATOM 255 N PRO A 15 -5.827 8.088 3.601 1.00 0.00 N ATOM 256 CA PRO A 15 -5.977 9.304 4.386 1.00 0.00 C ATOM 257 C PRO A 15 -5.439 10.518 3.624 1.00 0.00 C ATOM 258 O PRO A 15 -4.570 10.380 2.765 1.00 0.00 O ATOM 259 CB PRO A 15 -5.184 9.023 5.665 1.00 0.00 C ATOM 260 CG PRO A 15 -4.068 8.139 5.223 1.00 0.00 C ATOM 261 CD PRO A 15 -4.645 7.289 4.121 1.00 0.00 C ATOM 0 HA PRO A 15 -7.018 9.546 4.602 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.809 9.944 6.110 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.803 8.535 6.417 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.221 8.724 4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.705 7.523 6.046 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.912 7.108 3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.959 6.314 4.495 1.00 0.00 H new ATOM 269 N GLU A 16 -5.977 11.678 3.967 1.00 0.00 N ATOM 270 CA GLU A 16 -5.583 12.912 3.306 1.00 0.00 C ATOM 271 C GLU A 16 -4.072 13.115 3.425 1.00 0.00 C ATOM 272 O GLU A 16 -3.500 12.939 4.499 1.00 0.00 O ATOM 273 CB GLU A 16 -6.332 14.105 3.902 1.00 0.00 C ATOM 274 CG GLU A 16 -6.014 15.440 3.243 1.00 0.00 C ATOM 275 CD GLU A 16 -6.823 16.554 3.845 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.609 16.285 4.722 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.578 17.689 3.510 1.00 0.00 O ATOM 0 H GLU A 16 -6.683 11.791 4.694 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.843 12.838 2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.404 13.921 3.824 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.096 14.173 4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.952 15.658 3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.217 15.377 2.174 1.00 0.00 H new ATOM 285 N GLY A 17 -3.470 13.489 2.305 1.00 0.00 N ATOM 286 CA GLY A 17 -2.048 13.791 2.286 1.00 0.00 C ATOM 287 C GLY A 17 -1.239 12.588 1.795 1.00 0.00 C ATOM 288 O GLY A 17 -0.050 12.711 1.507 1.00 0.00 O ATOM 0 H GLY A 17 -3.940 13.590 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.863 14.647 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.719 14.072 3.286 1.00 0.00 H new ATOM 292 N LYS A 18 -1.917 11.453 1.715 1.00 0.00 N ATOM 293 CA LYS A 18 -1.299 10.246 1.191 1.00 0.00 C ATOM 294 C LYS A 18 -1.819 9.987 -0.224 1.00 0.00 C ATOM 295 O LYS A 18 -2.962 10.316 -0.540 1.00 0.00 O ATOM 296 CB LYS A 18 -1.582 9.050 2.101 1.00 0.00 C ATOM 297 CG LYS A 18 -1.237 9.278 3.565 1.00 0.00 C ATOM 298 CD LYS A 18 0.226 9.657 3.737 1.00 0.00 C ATOM 299 CE LYS A 18 0.602 9.763 5.208 1.00 0.00 C ATOM 300 NZ LYS A 18 1.939 10.390 5.397 1.00 0.00 N ATOM 0 H LYS A 18 -2.889 11.343 2.004 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.218 10.384 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.639 8.793 2.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.018 8.191 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.869 10.068 3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.450 8.374 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.856 8.912 3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.418 10.609 3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.151 10.350 5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.601 8.769 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.209 10.336 6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.643 9.886 4.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.900 11.387 5.102 1.00 0.00 H new ATOM 314 N ASN A 19 -0.956 9.400 -1.040 1.00 0.00 N ATOM 315 CA ASN A 19 -1.212 9.313 -2.466 1.00 0.00 C ATOM 316 C ASN A 19 -0.883 7.902 -2.956 1.00 0.00 C ATOM 317 O ASN A 19 -1.691 7.271 -3.635 1.00 0.00 O ATOM 318 CB ASN A 19 -0.427 10.353 -3.244 1.00 0.00 C ATOM 319 CG ASN A 19 -0.679 10.318 -4.726 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.289 9.374 -5.421 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.259 11.381 -5.225 1.00 0.00 N ATOM 0 H ASN A 19 -0.077 8.979 -0.739 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.268 9.519 -2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.679 11.344 -2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.637 10.203 -3.062 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.407 11.456 -6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.563 12.134 -4.607 1.00 0.00 H new ATOM 328 N LEU A 20 0.306 7.445 -2.589 1.00 0.00 N ATOM 329 CA LEU A 20 0.866 6.247 -3.193 1.00 0.00 C ATOM 330 C LEU A 20 0.331 5.015 -2.460 1.00 0.00 C ATOM 331 O LEU A 20 -0.050 5.098 -1.294 1.00 0.00 O ATOM 332 CB LEU A 20 2.399 6.288 -3.153 1.00 0.00 C ATOM 333 CG LEU A 20 3.032 7.570 -3.711 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.545 7.519 -3.543 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.657 7.726 -5.176 1.00 0.00 C ATOM 0 H LEU A 20 0.897 7.882 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 20 0.565 6.195 -4.239 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.723 6.161 -2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.784 5.437 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 20 2.656 8.432 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.986 8.432 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.791 7.429 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.942 6.659 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.107 8.637 -5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.022 6.867 -5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.573 7.787 -5.270 1.00 0.00 H new ATOM 347 N CYS A 21 0.321 3.899 -3.176 1.00 0.00 N ATOM 348 CA CYS A 21 -0.125 2.644 -2.597 1.00 0.00 C ATOM 349 C CYS A 21 1.076 1.700 -2.511 1.00 0.00 C ATOM 350 O CYS A 21 1.763 1.472 -3.507 1.00 0.00 O ATOM 351 CB CYS A 21 -1.277 2.030 -3.396 1.00 0.00 C ATOM 352 SG CYS A 21 -2.837 2.985 -3.349 1.00 0.00 S ATOM 0 H CYS A 21 0.615 3.839 -4.151 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.518 2.822 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.964 1.923 -4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.470 1.027 -3.016 1.00 0.00 H new ATOM 358 N TYR A 22 1.293 1.176 -1.316 1.00 0.00 N ATOM 359 CA TYR A 22 2.459 0.345 -1.060 1.00 0.00 C ATOM 360 C TYR A 22 2.045 -1.053 -0.602 1.00 0.00 C ATOM 361 O TYR A 22 0.942 -1.242 -0.091 1.00 0.00 O ATOM 362 CB TYR A 22 3.361 1.002 -0.012 1.00 0.00 C ATOM 363 CG TYR A 22 2.811 0.938 1.396 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.060 -0.157 2.210 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.047 1.977 1.909 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.559 -0.221 3.495 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.544 1.925 3.193 1.00 0.00 C ATOM 368 CZ TYR A 22 1.802 0.824 3.984 1.00 0.00 C ATOM 369 OH TYR A 22 1.302 0.768 5.265 1.00 0.00 O ATOM 0 H TYR A 22 0.681 1.310 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 22 3.016 0.246 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.338 0.518 -0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.517 2.046 -0.284 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.656 -0.974 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.843 2.840 1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.758 -1.084 4.114 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.951 2.742 3.577 1.00 0.00 H new ATOM 0 HH TYR A 22 0.792 1.584 5.453 1.00 0.00 H new ATOM 379 N LYS A 23 2.953 -1.999 -0.799 1.00 0.00 N ATOM 380 CA LYS A 23 2.778 -3.331 -0.248 1.00 0.00 C ATOM 381 C LYS A 23 4.073 -3.768 0.442 1.00 0.00 C ATOM 382 O LYS A 23 5.163 -3.357 0.044 1.00 0.00 O ATOM 383 CB LYS A 23 2.384 -4.325 -1.341 1.00 0.00 C ATOM 384 CG LYS A 23 3.387 -4.438 -2.481 1.00 0.00 C ATOM 385 CD LYS A 23 2.977 -5.513 -3.475 1.00 0.00 C ATOM 386 CE LYS A 23 1.516 -5.371 -3.874 1.00 0.00 C ATOM 387 NZ LYS A 23 1.125 -6.358 -4.917 1.00 0.00 N ATOM 0 H LYS A 23 3.812 -1.868 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 23 1.971 -3.310 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.253 -5.309 -0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.418 -4.031 -1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.468 -3.479 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.373 -4.669 -2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.606 -5.449 -4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.142 -6.498 -3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.885 -5.503 -2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.338 -4.362 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.122 -6.227 -5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.709 -6.216 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.270 -7.322 -4.555 1.00 0.00 H new ATOM 401 N MET A 24 3.911 -4.593 1.465 1.00 0.00 N ATOM 402 CA MET A 24 5.044 -5.027 2.263 1.00 0.00 C ATOM 403 C MET A 24 5.280 -6.531 2.110 1.00 0.00 C ATOM 404 O MET A 24 4.332 -7.316 2.115 1.00 0.00 O ATOM 405 CB MET A 24 4.820 -4.667 3.731 1.00 0.00 C ATOM 406 CG MET A 24 4.754 -3.173 4.011 1.00 0.00 C ATOM 407 SD MET A 24 4.386 -2.805 5.737 1.00 0.00 S ATOM 408 CE MET A 24 5.707 -3.689 6.561 1.00 0.00 C ATOM 0 H MET A 24 3.011 -4.973 1.760 1.00 0.00 H new ATOM 0 HA MET A 24 5.934 -4.510 1.904 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.892 -5.128 4.068 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.625 -5.100 4.325 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.705 -2.714 3.741 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.991 -2.722 3.377 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.793 -3.338 7.590 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.487 -4.757 6.559 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.646 -3.511 6.037 1.00 0.00 H new ATOM 418 N PHE A 25 6.549 -6.887 1.974 1.00 0.00 N ATOM 419 CA PHE A 25 6.933 -8.288 1.939 1.00 0.00 C ATOM 420 C PHE A 25 7.802 -8.648 3.148 1.00 0.00 C ATOM 421 O PHE A 25 8.294 -7.765 3.847 1.00 0.00 O ATOM 422 CB PHE A 25 7.747 -8.499 0.661 1.00 0.00 C ATOM 423 CG PHE A 25 6.960 -8.242 -0.625 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.903 -6.989 -1.149 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.317 -9.267 -1.244 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.173 -6.751 -2.344 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.584 -9.031 -2.439 1.00 0.00 C ATOM 428 CZ PHE A 25 5.528 -7.777 -2.962 1.00 0.00 C ATOM 0 H PHE A 25 7.324 -6.230 1.887 1.00 0.00 H new ATOM 0 HA PHE A 25 6.044 -8.918 1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.615 -7.840 0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.124 -9.522 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.413 -6.174 -0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.363 -10.262 -0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.130 -5.756 -2.762 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.073 -9.846 -2.930 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.971 -7.595 -3.869 1.00 0.00 H new ATOM 438 N MET A 26 7.961 -9.947 3.356 1.00 0.00 N ATOM 439 CA MET A 26 9.003 -10.442 4.239 1.00 0.00 C ATOM 440 C MET A 26 10.040 -11.254 3.463 1.00 0.00 C ATOM 441 O MET A 26 9.694 -11.997 2.545 1.00 0.00 O ATOM 442 CB MET A 26 8.389 -11.287 5.353 1.00 0.00 C ATOM 443 CG MET A 26 7.460 -10.522 6.286 1.00 0.00 C ATOM 444 SD MET A 26 6.733 -11.572 7.559 1.00 0.00 S ATOM 445 CE MET A 26 5.730 -10.383 8.446 1.00 0.00 C ATOM 0 H MET A 26 7.385 -10.672 2.928 1.00 0.00 H new ATOM 0 HA MET A 26 9.511 -9.586 4.683 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.834 -12.111 4.903 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.193 -11.728 5.942 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.015 -9.713 6.761 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.663 -10.062 5.702 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.475 -10.782 9.428 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.287 -9.454 8.566 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.816 -10.188 7.885 1.00 0.00 H new ATOM 455 N MET A 27 11.295 -11.090 3.861 1.00 0.00 N ATOM 456 CA MET A 27 12.396 -11.680 3.121 1.00 0.00 C ATOM 457 C MET A 27 12.117 -13.149 2.801 1.00 0.00 C ATOM 458 O MET A 27 12.573 -13.662 1.780 1.00 0.00 O ATOM 459 CB MET A 27 13.694 -11.543 3.916 1.00 0.00 C ATOM 460 CG MET A 27 14.288 -10.142 3.916 1.00 0.00 C ATOM 461 SD MET A 27 14.679 -9.552 2.257 1.00 0.00 S ATOM 462 CE MET A 27 16.019 -10.653 1.813 1.00 0.00 C ATOM 0 H MET A 27 11.572 -10.557 4.686 1.00 0.00 H new ATOM 0 HA MET A 27 12.501 -11.145 2.177 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.508 -11.845 4.947 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.430 -12.236 3.509 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.585 -9.454 4.386 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.194 -10.136 4.522 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.531 -10.266 0.932 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.723 -10.722 2.642 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.619 -11.643 1.594 1.00 0.00 H new ATOM 472 N SER A 28 11.369 -13.785 3.691 1.00 0.00 N ATOM 473 CA SER A 28 10.897 -15.136 3.442 1.00 0.00 C ATOM 474 C SER A 28 9.933 -15.143 2.255 1.00 0.00 C ATOM 475 O SER A 28 10.238 -15.710 1.207 1.00 0.00 O ATOM 476 CB SER A 28 10.230 -15.697 4.683 1.00 0.00 C ATOM 477 OG SER A 28 9.762 -17.002 4.485 1.00 0.00 O ATOM 0 H SER A 28 11.078 -13.389 4.585 1.00 0.00 H new ATOM 0 HA SER A 28 11.749 -15.771 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.939 -15.688 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.398 -15.053 4.969 1.00 0.00 H new ATOM 0 HG SER A 28 9.341 -17.327 5.308 1.00 0.00 H new ATOM 483 N ASP A 29 8.788 -14.507 2.459 1.00 0.00 N ATOM 484 CA ASP A 29 7.734 -14.524 1.459 1.00 0.00 C ATOM 485 C ASP A 29 7.856 -13.279 0.576 1.00 0.00 C ATOM 486 O ASP A 29 7.169 -12.285 0.799 1.00 0.00 O ATOM 487 CB ASP A 29 6.355 -14.585 2.121 1.00 0.00 C ATOM 488 CG ASP A 29 5.198 -14.764 1.147 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.449 -14.889 -0.028 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.089 -14.934 1.597 1.00 0.00 O ATOM 0 H ASP A 29 8.568 -13.977 3.302 1.00 0.00 H new ATOM 0 HA ASP A 29 7.843 -15.415 0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.344 -15.409 2.835 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.197 -13.668 2.689 1.00 0.00 H new ATOM 496 N LEU A 30 8.739 -13.377 -0.407 1.00 0.00 N ATOM 497 CA LEU A 30 8.883 -12.318 -1.390 1.00 0.00 C ATOM 498 C LEU A 30 7.747 -12.418 -2.411 1.00 0.00 C ATOM 499 O LEU A 30 7.444 -11.447 -3.104 1.00 0.00 O ATOM 500 CB LEU A 30 10.250 -12.403 -2.079 1.00 0.00 C ATOM 501 CG LEU A 30 11.380 -11.632 -1.384 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.910 -11.130 -0.025 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.595 -12.536 -1.234 1.00 0.00 C ATOM 0 H LEU A 30 9.361 -14.173 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 30 8.826 -11.351 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.538 -13.452 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.150 -12.029 -3.098 1.00 0.00 H new ATOM 0 HG LEU A 30 11.658 -10.769 -1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.719 -10.584 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.054 -10.468 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.620 -11.978 0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.398 -11.988 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.329 -13.407 -0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.930 -12.861 -2.219 1.00 0.00 H new ATOM 515 N THR A 31 7.150 -13.598 -2.472 1.00 0.00 N ATOM 516 CA THR A 31 6.179 -13.895 -3.513 1.00 0.00 C ATOM 517 C THR A 31 4.876 -13.138 -3.259 1.00 0.00 C ATOM 518 O THR A 31 4.305 -12.551 -4.178 1.00 0.00 O ATOM 519 CB THR A 31 5.886 -15.403 -3.601 1.00 0.00 C ATOM 520 OG1 THR A 31 7.095 -16.112 -3.900 1.00 0.00 O ATOM 521 CG2 THR A 31 4.857 -15.684 -4.687 1.00 0.00 C ATOM 0 H THR A 31 7.319 -14.361 -1.817 1.00 0.00 H new ATOM 0 HA THR A 31 6.610 -13.573 -4.461 1.00 0.00 H new ATOM 0 HB THR A 31 5.489 -15.736 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.906 -17.072 -3.954 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.662 -16.755 -4.735 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.931 -15.157 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.240 -15.341 -5.648 1.00 0.00 H new ATOM 529 N ILE A 32 4.442 -13.173 -2.007 1.00 0.00 N ATOM 530 CA ILE A 32 3.155 -12.604 -1.645 1.00 0.00 C ATOM 531 C ILE A 32 3.350 -11.593 -0.514 1.00 0.00 C ATOM 532 O ILE A 32 3.912 -11.923 0.529 1.00 0.00 O ATOM 533 CB ILE A 32 2.150 -13.687 -1.210 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.824 -14.614 -2.383 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.883 -13.047 -0.665 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.149 -13.919 -3.543 1.00 0.00 C ATOM 0 H ILE A 32 4.959 -13.587 -1.231 1.00 0.00 H new ATOM 0 HA ILE A 32 2.744 -12.110 -2.525 1.00 0.00 H new ATOM 0 HB ILE A 32 2.602 -14.282 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.746 -15.076 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.179 -15.419 -2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.183 -13.826 -0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.130 -12.426 0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.426 -12.429 -1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.950 -14.642 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.209 -13.481 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.800 -13.133 -3.925 1.00 0.00 H new ATOM 548 N PRO A 33 2.863 -10.349 -0.765 1.00 0.00 N ATOM 549 CA PRO A 33 2.937 -9.296 0.236 1.00 0.00 C ATOM 550 C PRO A 33 1.942 -9.549 1.370 1.00 0.00 C ATOM 551 O PRO A 33 0.955 -10.261 1.189 1.00 0.00 O ATOM 552 CB PRO A 33 2.618 -8.017 -0.542 1.00 0.00 C ATOM 553 CG PRO A 33 1.729 -8.469 -1.650 1.00 0.00 C ATOM 554 CD PRO A 33 2.228 -9.839 -2.029 1.00 0.00 C ATOM 0 HA PRO A 33 3.910 -9.239 0.723 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.122 -7.281 0.090 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.524 -7.549 -0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.688 -8.505 -1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.778 -7.785 -2.497 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.414 -10.485 -2.357 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.947 -9.791 -2.847 1.00 0.00 H new ATOM 562 N VAL A 34 2.237 -8.953 2.516 1.00 0.00 N ATOM 563 CA VAL A 34 1.573 -9.334 3.750 1.00 0.00 C ATOM 564 C VAL A 34 0.775 -8.143 4.285 1.00 0.00 C ATOM 565 O VAL A 34 -0.172 -8.317 5.051 1.00 0.00 O ATOM 566 CB VAL A 34 2.575 -9.811 4.819 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.331 -11.037 4.331 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.545 -8.694 5.175 1.00 0.00 C ATOM 0 H VAL A 34 2.927 -8.209 2.615 1.00 0.00 H new ATOM 0 HA VAL A 34 0.905 -10.167 3.529 1.00 0.00 H new ATOM 0 HB VAL A 34 2.019 -10.084 5.716 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.034 -11.360 5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.625 -11.841 4.124 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.876 -10.790 3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.246 -9.048 5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.095 -8.392 4.284 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.990 -7.841 5.565 1.00 0.00 H new ATOM 578 N LYS A 35 1.189 -6.959 3.861 1.00 0.00 N ATOM 579 CA LYS A 35 0.532 -5.735 4.296 1.00 0.00 C ATOM 580 C LYS A 35 0.474 -4.750 3.127 1.00 0.00 C ATOM 581 O LYS A 35 1.438 -4.611 2.376 1.00 0.00 O ATOM 582 CB LYS A 35 1.263 -5.118 5.490 1.00 0.00 C ATOM 583 CG LYS A 35 1.111 -5.895 6.790 1.00 0.00 C ATOM 584 CD LYS A 35 1.786 -5.174 7.947 1.00 0.00 C ATOM 585 CE LYS A 35 0.886 -4.092 8.526 1.00 0.00 C ATOM 586 NZ LYS A 35 1.460 -3.491 9.761 1.00 0.00 N ATOM 0 H LYS A 35 1.971 -6.819 3.221 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.483 -5.970 4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.323 -5.039 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.894 -4.104 5.642 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.053 -6.033 7.012 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.545 -6.888 6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.042 -5.892 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.720 -4.728 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.732 -3.312 7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.093 -4.516 8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.816 -2.759 10.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.583 -4.230 10.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.382 -3.063 9.543 1.00 0.00 H new ATOM 600 N ARG A 36 -0.669 -4.091 3.009 1.00 0.00 N ATOM 601 CA ARG A 36 -0.834 -3.052 2.006 1.00 0.00 C ATOM 602 C ARG A 36 -1.623 -1.875 2.584 1.00 0.00 C ATOM 603 O ARG A 36 -2.462 -2.060 3.465 1.00 0.00 O ATOM 604 CB ARG A 36 -1.462 -3.582 0.726 1.00 0.00 C ATOM 605 CG ARG A 36 -0.726 -4.750 0.089 1.00 0.00 C ATOM 606 CD ARG A 36 -1.162 -6.085 0.572 1.00 0.00 C ATOM 607 NE ARG A 36 -2.529 -6.436 0.224 1.00 0.00 N ATOM 608 CZ ARG A 36 -2.915 -6.915 -0.974 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.050 -7.068 -1.952 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.192 -7.205 -1.149 1.00 0.00 N ATOM 0 H ARG A 36 -1.490 -4.256 3.591 1.00 0.00 H new ATOM 0 HA ARG A 36 0.158 -2.694 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.485 -3.890 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.519 -2.769 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.864 -4.705 -0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.341 -4.639 0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.491 -6.841 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.057 -6.117 1.656 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.247 -6.311 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.070 -6.823 -1.809 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.359 -7.432 -2.853 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.856 -7.064 -0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.514 -7.569 -2.046 1.00 0.00 H new ATOM 624 N GLY A 37 -1.327 -0.693 2.065 1.00 0.00 N ATOM 625 CA GLY A 37 -1.937 0.523 2.574 1.00 0.00 C ATOM 626 C GLY A 37 -1.492 1.743 1.766 1.00 0.00 C ATOM 627 O GLY A 37 -0.930 1.598 0.681 1.00 0.00 O ATOM 0 H GLY A 37 -0.672 -0.551 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.023 0.433 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.667 0.658 3.621 1.00 0.00 H new ATOM 631 N CYS A 38 -1.759 2.913 2.325 1.00 0.00 N ATOM 632 CA CYS A 38 -1.488 4.156 1.623 1.00 0.00 C ATOM 633 C CYS A 38 -0.298 4.840 2.295 1.00 0.00 C ATOM 634 O CYS A 38 -0.075 4.669 3.494 1.00 0.00 O ATOM 635 CB CYS A 38 -2.774 4.960 1.819 1.00 0.00 C ATOM 636 SG CYS A 38 -4.265 4.155 1.186 1.00 0.00 S ATOM 0 H CYS A 38 -2.160 3.027 3.256 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.238 4.038 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.906 5.156 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.662 5.927 1.328 1.00 0.00 H new ATOM 642 N ILE A 39 0.438 5.600 1.497 1.00 0.00 N ATOM 643 CA ILE A 39 1.459 6.482 2.035 1.00 0.00 C ATOM 644 C ILE A 39 1.787 7.563 1.004 1.00 0.00 C ATOM 645 O ILE A 39 1.484 7.410 -0.179 1.00 0.00 O ATOM 646 CB ILE A 39 2.740 5.714 2.412 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.638 6.578 3.302 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.487 5.280 1.160 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.653 5.789 4.095 1.00 0.00 C ATOM 0 H ILE A 39 0.347 5.623 0.481 1.00 0.00 H new ATOM 0 HA ILE A 39 1.068 6.936 2.946 1.00 0.00 H new ATOM 0 HB ILE A 39 2.458 4.822 2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.162 7.303 2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.013 7.144 3.992 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.390 4.739 1.444 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.848 4.631 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.760 6.159 0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.251 6.470 4.700 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.137 5.083 4.746 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.304 5.244 3.412 1.00 0.00 H new ATOM 661 N ASP A 40 2.403 8.631 1.489 1.00 0.00 N ATOM 662 CA ASP A 40 2.780 9.736 0.624 1.00 0.00 C ATOM 663 C ASP A 40 4.177 9.481 0.056 1.00 0.00 C ATOM 664 O ASP A 40 4.403 9.639 -1.142 1.00 0.00 O ATOM 665 CB ASP A 40 2.737 11.063 1.385 1.00 0.00 C ATOM 666 CG ASP A 40 3.540 11.072 2.679 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.930 10.017 3.121 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.891 12.137 3.128 1.00 0.00 O ATOM 0 H ASP A 40 2.651 8.755 2.471 1.00 0.00 H new ATOM 0 HA ASP A 40 2.067 9.804 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.111 11.853 0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.699 11.303 1.614 1.00 0.00 H new ATOM 674 N VAL A 41 5.079 9.088 0.945 1.00 0.00 N ATOM 675 CA VAL A 41 6.456 8.837 0.551 1.00 0.00 C ATOM 676 C VAL A 41 6.767 7.350 0.723 1.00 0.00 C ATOM 677 O VAL A 41 6.538 6.784 1.794 1.00 0.00 O ATOM 678 CB VAL A 41 7.452 9.675 1.374 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.881 9.381 0.941 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.147 11.158 1.231 1.00 0.00 C ATOM 0 H VAL A 41 4.884 8.938 1.935 1.00 0.00 H new ATOM 0 HA VAL A 41 6.566 9.128 -0.494 1.00 0.00 H new ATOM 0 HB VAL A 41 7.347 9.402 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.571 9.982 1.533 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.097 8.324 1.094 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.999 9.627 -0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.861 11.735 1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.224 11.446 0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.137 11.358 1.588 1.00 0.00 H new ATOM 690 N CYS A 42 7.281 6.756 -0.342 1.00 0.00 N ATOM 691 CA CYS A 42 7.529 5.324 -0.358 1.00 0.00 C ATOM 692 C CYS A 42 8.688 5.028 0.596 1.00 0.00 C ATOM 693 O CYS A 42 9.780 5.572 0.439 1.00 0.00 O ATOM 694 CB CYS A 42 7.807 4.815 -1.774 1.00 0.00 C ATOM 695 SG CYS A 42 8.058 3.006 -1.900 1.00 0.00 S ATOM 0 H CYS A 42 7.534 7.241 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 42 6.639 4.792 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.974 5.098 -2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.693 5.319 -2.159 1.00 0.00 H new ATOM 701 N PRO A 43 8.403 4.141 1.587 1.00 0.00 N ATOM 702 CA PRO A 43 9.405 3.775 2.574 1.00 0.00 C ATOM 703 C PRO A 43 10.511 2.926 1.943 1.00 0.00 C ATOM 704 O PRO A 43 10.235 2.051 1.122 1.00 0.00 O ATOM 705 CB PRO A 43 8.615 3.004 3.636 1.00 0.00 C ATOM 706 CG PRO A 43 7.432 2.469 2.904 1.00 0.00 C ATOM 707 CD PRO A 43 7.098 3.513 1.871 1.00 0.00 C ATOM 0 HA PRO A 43 9.920 4.636 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.211 2.200 4.069 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.313 3.655 4.457 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.659 1.511 2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.593 2.302 3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.663 3.068 0.976 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.377 4.237 2.250 1.00 0.00 H new ATOM 715 N LYS A 44 11.739 3.214 2.350 1.00 0.00 N ATOM 716 CA LYS A 44 12.889 2.508 1.814 1.00 0.00 C ATOM 717 C LYS A 44 12.879 1.065 2.324 1.00 0.00 C ATOM 718 O LYS A 44 12.263 0.769 3.347 1.00 0.00 O ATOM 719 CB LYS A 44 14.190 3.212 2.202 1.00 0.00 C ATOM 720 CG LYS A 44 14.370 4.591 1.582 1.00 0.00 C ATOM 721 CD LYS A 44 15.677 5.231 2.022 1.00 0.00 C ATOM 722 CE LYS A 44 15.883 6.584 1.359 1.00 0.00 C ATOM 723 NZ LYS A 44 17.157 7.225 1.786 1.00 0.00 N ATOM 0 H LYS A 44 11.962 3.927 3.045 1.00 0.00 H new ATOM 0 HA LYS A 44 12.830 2.504 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.227 3.308 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.030 2.583 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.351 4.508 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.535 5.232 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.679 5.351 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.509 4.572 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.884 6.461 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.047 7.239 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.259 8.145 1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.146 7.366 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.957 6.612 1.529 1.00 0.00 H new ATOM 737 N ASN A 45 13.568 0.205 1.588 1.00 0.00 N ATOM 738 CA ASN A 45 13.540 -1.219 1.876 1.00 0.00 C ATOM 739 C ASN A 45 14.373 -1.501 3.127 1.00 0.00 C ATOM 740 O ASN A 45 15.405 -0.868 3.344 1.00 0.00 O ATOM 741 CB ASN A 45 14.035 -2.042 0.700 1.00 0.00 C ATOM 742 CG ASN A 45 13.134 -1.983 -0.502 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.931 -1.724 -0.389 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.693 -2.300 -1.642 1.00 0.00 N ATOM 0 H ASN A 45 14.149 0.467 0.792 1.00 0.00 H new ATOM 0 HA ASN A 45 12.506 -1.514 2.056 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.028 -1.693 0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.140 -3.081 1.014 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.130 -2.342 -2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.691 -2.505 -1.681 1.00 0.00 H new ATOM 751 N SER A 46 13.894 -2.451 3.916 1.00 0.00 N ATOM 752 CA SER A 46 14.602 -2.850 5.120 1.00 0.00 C ATOM 753 C SER A 46 15.168 -4.263 4.949 1.00 0.00 C ATOM 754 O SER A 46 14.942 -4.907 3.927 1.00 0.00 O ATOM 755 CB SER A 46 13.679 -2.779 6.320 1.00 0.00 C ATOM 756 OG SER A 46 12.660 -3.739 6.258 1.00 0.00 O ATOM 0 H SER A 46 13.024 -2.956 3.745 1.00 0.00 H new ATOM 0 HA SER A 46 15.432 -2.164 5.290 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.258 -2.924 7.232 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.237 -1.784 6.378 1.00 0.00 H new ATOM 0 HG SER A 46 12.550 -4.040 5.332 1.00 0.00 H new ATOM 762 N LEU A 47 15.893 -4.702 5.968 1.00 0.00 N ATOM 763 CA LEU A 47 16.555 -5.995 5.914 1.00 0.00 C ATOM 764 C LEU A 47 15.517 -7.101 6.124 1.00 0.00 C ATOM 765 O LEU A 47 15.699 -8.225 5.658 1.00 0.00 O ATOM 766 CB LEU A 47 17.668 -6.077 6.965 1.00 0.00 C ATOM 767 CG LEU A 47 18.825 -5.089 6.771 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.795 -5.184 7.939 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.532 -5.387 5.456 1.00 0.00 C ATOM 0 H LEU A 47 16.037 -4.185 6.836 1.00 0.00 H new ATOM 0 HA LEU A 47 17.018 -6.124 4.936 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.230 -5.909 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.072 -7.089 6.964 1.00 0.00 H new ATOM 0 HG LEU A 47 18.433 -4.072 6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.613 -4.478 7.791 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.273 -4.946 8.866 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.195 -6.196 7.998 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.354 -4.685 5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.923 -6.404 5.475 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.826 -5.285 4.632 1.00 0.00 H new ATOM 781 N LEU A 48 14.453 -6.744 6.830 1.00 0.00 N ATOM 782 CA LEU A 48 13.470 -7.729 7.248 1.00 0.00 C ATOM 783 C LEU A 48 12.317 -7.751 6.243 1.00 0.00 C ATOM 784 O LEU A 48 11.909 -8.819 5.787 1.00 0.00 O ATOM 785 CB LEU A 48 12.961 -7.417 8.662 1.00 0.00 C ATOM 786 CG LEU A 48 14.029 -7.451 9.762 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.417 -7.045 11.096 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.628 -8.847 9.846 1.00 0.00 C ATOM 0 H LEU A 48 14.251 -5.788 7.122 1.00 0.00 H new ATOM 0 HA LEU A 48 13.935 -8.715 7.275 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.500 -6.429 8.655 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.178 -8.132 8.915 1.00 0.00 H new ATOM 0 HG LEU A 48 14.822 -6.743 9.521 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.183 -7.072 11.871 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.014 -6.035 11.019 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.615 -7.737 11.354 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.387 -8.871 10.628 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.843 -9.566 10.080 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.084 -9.106 8.890 1.00 0.00 H new ATOM 800 N VAL A 49 11.825 -6.563 5.928 1.00 0.00 N ATOM 801 CA VAL A 49 10.665 -6.438 5.061 1.00 0.00 C ATOM 802 C VAL A 49 11.014 -5.536 3.876 1.00 0.00 C ATOM 803 O VAL A 49 11.801 -4.602 4.013 1.00 0.00 O ATOM 804 CB VAL A 49 9.448 -5.864 5.811 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.988 -6.826 6.897 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.783 -4.507 6.411 1.00 0.00 C ATOM 0 H VAL A 49 12.208 -5.677 6.258 1.00 0.00 H new ATOM 0 HA VAL A 49 10.396 -7.434 4.710 1.00 0.00 H new ATOM 0 HB VAL A 49 8.634 -5.735 5.097 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.128 -6.404 7.416 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.708 -7.778 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.798 -6.986 7.608 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.912 -4.117 6.937 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.612 -4.613 7.111 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.066 -3.817 5.616 1.00 0.00 H new ATOM 816 N LYS A 50 10.409 -5.847 2.739 1.00 0.00 N ATOM 817 CA LYS A 50 10.628 -5.064 1.536 1.00 0.00 C ATOM 818 C LYS A 50 9.393 -4.204 1.261 1.00 0.00 C ATOM 819 O LYS A 50 8.267 -4.625 1.525 1.00 0.00 O ATOM 820 CB LYS A 50 10.934 -5.970 0.343 1.00 0.00 C ATOM 821 CG LYS A 50 11.141 -5.230 -0.972 1.00 0.00 C ATOM 822 CD LYS A 50 11.391 -6.199 -2.119 1.00 0.00 C ATOM 823 CE LYS A 50 11.551 -5.462 -3.441 1.00 0.00 C ATOM 824 NZ LYS A 50 11.746 -6.400 -4.580 1.00 0.00 N ATOM 0 H LYS A 50 9.767 -6.631 2.626 1.00 0.00 H new ATOM 0 HA LYS A 50 11.491 -4.415 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.829 -6.551 0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.115 -6.680 0.222 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.263 -4.622 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.986 -4.548 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.288 -6.783 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.562 -6.903 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.669 -4.848 -3.623 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.403 -4.785 -3.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.851 -5.858 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.602 -6.968 -4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.922 -7.029 -4.656 1.00 0.00 H new ATOM 838 N TYR A 51 9.644 -3.015 0.734 1.00 0.00 N ATOM 839 CA TYR A 51 8.569 -2.079 0.452 1.00 0.00 C ATOM 840 C TYR A 51 8.469 -1.794 -1.049 1.00 0.00 C ATOM 841 O TYR A 51 9.460 -1.428 -1.681 1.00 0.00 O ATOM 842 CB TYR A 51 8.781 -0.776 1.225 1.00 0.00 C ATOM 843 CG TYR A 51 8.734 -0.941 2.729 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.890 -1.175 3.457 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.531 -0.861 3.414 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.853 -1.327 4.830 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.482 -1.010 4.787 1.00 0.00 C ATOM 848 CZ TYR A 51 8.645 -1.243 5.492 1.00 0.00 C ATOM 849 OH TYR A 51 8.601 -1.392 6.858 1.00 0.00 O ATOM 0 H TYR A 51 10.577 -2.678 0.495 1.00 0.00 H new ATOM 0 HA TYR A 51 7.632 -2.533 0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.746 -0.352 0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.018 -0.058 0.924 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.837 -1.240 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.618 -0.679 2.866 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.763 -1.510 5.381 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.537 -0.944 5.306 1.00 0.00 H new ATOM 0 HH TYR A 51 7.675 -1.304 7.167 1.00 0.00 H new ATOM 859 N VAL A 52 7.266 -1.971 -1.575 1.00 0.00 N ATOM 860 CA VAL A 52 6.989 -1.600 -2.951 1.00 0.00 C ATOM 861 C VAL A 52 5.797 -0.642 -2.987 1.00 0.00 C ATOM 862 O VAL A 52 4.757 -0.915 -2.386 1.00 0.00 O ATOM 863 CB VAL A 52 6.694 -2.830 -3.829 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.448 -2.409 -5.270 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.843 -3.824 -3.755 1.00 0.00 C ATOM 0 H VAL A 52 6.472 -2.367 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 52 7.877 -1.113 -3.354 1.00 0.00 H new ATOM 0 HB VAL A 52 5.793 -3.314 -3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.241 -3.291 -5.876 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.595 -1.732 -5.311 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.332 -1.902 -5.657 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.618 -4.687 -4.381 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.759 -3.349 -4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.977 -4.149 -2.723 1.00 0.00 H new ATOM 875 N CYS A 53 5.985 0.461 -3.694 1.00 0.00 N ATOM 876 CA CYS A 53 4.932 1.454 -3.832 1.00 0.00 C ATOM 877 C CYS A 53 4.582 1.580 -5.315 1.00 0.00 C ATOM 878 O CYS A 53 5.361 1.177 -6.178 1.00 0.00 O ATOM 879 CB CYS A 53 5.339 2.798 -3.224 1.00 0.00 C ATOM 880 SG CYS A 53 6.091 2.693 -1.560 1.00 0.00 S ATOM 0 H CYS A 53 6.852 0.691 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 53 4.050 1.132 -3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 53 6.045 3.286 -3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.458 3.437 -3.169 1.00 0.00 H new ATOM 886 N CYS A 54 3.407 2.141 -5.567 1.00 0.00 N ATOM 887 CA CYS A 54 2.998 2.440 -6.928 1.00 0.00 C ATOM 888 C CYS A 54 1.933 3.537 -6.880 1.00 0.00 C ATOM 889 O CYS A 54 1.178 3.633 -5.914 1.00 0.00 O ATOM 890 CB CYS A 54 2.498 1.191 -7.656 1.00 0.00 C ATOM 891 SG CYS A 54 1.394 0.117 -6.668 1.00 0.00 S ATOM 0 H CYS A 54 2.726 2.396 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 54 3.857 2.794 -7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.969 1.500 -8.558 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.359 0.605 -7.977 1.00 0.00 H new ATOM 897 N ASN A 55 1.906 4.339 -7.936 1.00 0.00 N ATOM 898 CA ASN A 55 1.330 5.670 -7.848 1.00 0.00 C ATOM 899 C ASN A 55 -0.035 5.677 -8.538 1.00 0.00 C ATOM 900 O ASN A 55 -0.434 6.681 -9.125 1.00 0.00 O ATOM 901 CB ASN A 55 2.244 6.721 -8.448 1.00 0.00 C ATOM 902 CG ASN A 55 2.520 6.519 -9.913 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.183 5.479 -10.491 1.00 0.00 O ATOM 904 ND2 ASN A 55 3.205 7.471 -10.494 1.00 0.00 N ATOM 0 H ASN A 55 2.273 4.092 -8.855 1.00 0.00 H new ATOM 0 HA ASN A 55 1.206 5.924 -6.795 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.796 7.704 -8.304 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.190 6.719 -7.906 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.486 7.374 -11.470 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.457 8.310 -9.971 1.00 0.00 H new ATOM 911 N THR A 56 -0.715 4.541 -8.445 1.00 0.00 N ATOM 912 CA THR A 56 -2.080 4.446 -8.934 1.00 0.00 C ATOM 913 C THR A 56 -2.961 3.720 -7.913 1.00 0.00 C ATOM 914 O THR A 56 -2.460 3.185 -6.926 1.00 0.00 O ATOM 915 CB THR A 56 -2.147 3.711 -10.286 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.589 2.399 -10.147 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.374 4.478 -11.348 1.00 0.00 C ATOM 0 H THR A 56 -0.346 3.681 -8.039 1.00 0.00 H new ATOM 0 HA THR A 56 -2.448 5.462 -9.078 1.00 0.00 H new ATOM 0 HB THR A 56 -3.190 3.638 -10.593 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.634 1.932 -11.007 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.432 3.944 -12.297 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.805 5.473 -11.464 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.331 4.567 -11.045 1.00 0.00 H new ATOM 925 N ASP A 57 -4.257 3.725 -8.188 1.00 0.00 N ATOM 926 CA ASP A 57 -5.226 3.215 -7.235 1.00 0.00 C ATOM 927 C ASP A 57 -5.188 1.686 -7.243 1.00 0.00 C ATOM 928 O ASP A 57 -5.116 1.068 -8.304 1.00 0.00 O ATOM 929 CB ASP A 57 -6.632 3.724 -7.563 1.00 0.00 C ATOM 930 CG ASP A 57 -6.865 5.190 -7.225 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.643 5.563 -6.097 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.108 5.956 -8.128 1.00 0.00 O ATOM 0 H ASP A 57 -4.658 4.075 -9.058 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.969 3.574 -6.239 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.820 3.574 -8.626 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.360 3.119 -7.022 1.00 0.00 H new ATOM 938 N ARG A 58 -5.237 1.117 -6.048 1.00 0.00 N ATOM 939 CA ARG A 58 -5.383 -0.321 -5.907 1.00 0.00 C ATOM 940 C ARG A 58 -4.347 -1.046 -6.769 1.00 0.00 C ATOM 941 O ARG A 58 -4.614 -2.126 -7.289 1.00 0.00 O ATOM 942 CB ARG A 58 -6.784 -0.776 -6.315 1.00 0.00 C ATOM 943 CG ARG A 58 -7.847 -0.160 -5.404 1.00 0.00 C ATOM 944 CD ARG A 58 -9.233 -0.239 -6.049 1.00 0.00 C ATOM 945 NE ARG A 58 -9.356 0.781 -7.113 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.350 0.810 -8.026 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.361 1.769 -8.932 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.319 -0.129 -8.012 1.00 0.00 N ATOM 0 H ARG A 58 -5.178 1.627 -5.167 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.226 -0.569 -4.857 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.976 -0.490 -7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.845 -1.863 -6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.857 -0.681 -4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.596 0.881 -5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.392 -1.233 -6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.004 -0.083 -5.294 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.644 1.510 -7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.625 2.475 -8.936 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.105 1.804 -9.628 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.304 -0.867 -7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.067 -0.101 -8.705 1.00 0.00 H new ATOM 962 N CYS A 59 -3.185 -0.420 -6.894 1.00 0.00 N ATOM 963 CA CYS A 59 -2.139 -0.948 -7.753 1.00 0.00 C ATOM 964 C CYS A 59 -1.346 -1.989 -6.961 1.00 0.00 C ATOM 965 O CYS A 59 -0.749 -2.893 -7.542 1.00 0.00 O ATOM 966 CB CYS A 59 -1.285 0.281 -8.065 1.00 0.00 C ATOM 967 SG CYS A 59 -0.431 0.984 -6.634 1.00 0.00 S ATOM 0 H CYS A 59 -2.945 0.448 -6.415 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.497 -1.436 -8.660 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.544 0.011 -8.818 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.922 1.048 -8.505 1.00 0.00 H new ATOM 973 N ASN A 60 -1.369 -1.828 -5.647 1.00 0.00 N ATOM 974 CA ASN A 60 -0.662 -2.746 -4.768 1.00 0.00 C ATOM 975 C ASN A 60 -1.579 -3.921 -4.422 1.00 0.00 C ATOM 976 O ASN A 60 -1.737 -4.265 -3.251 1.00 0.00 O ATOM 977 CB ASN A 60 -0.260 -2.058 -3.462 1.00 0.00 C ATOM 978 CG ASN A 60 -1.494 -1.570 -2.698 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.623 -1.750 -3.113 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.208 -0.939 -1.561 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.150 -4.513 -5.295 1.00 0.00 O ATOM 0 H ASN A 60 -1.866 -1.076 -5.169 1.00 0.00 H new ATOM 0 HA ASN A 60 0.234 -3.087 -5.286 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.306 -2.752 -2.841 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.396 -1.215 -3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.960 -0.572 -0.978 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.237 -0.823 -1.272 1.00 0.00 H new