USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 493 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 Single : A 0 MET CE :methyl -153:sc= 0 (180deg=-0.406) USER MOD Single : A 0 MET N :NH3+ -118:sc= 0.0147 (180deg=-0.21) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.96 K(o=2,f=-8.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 137:sc= 0.0237 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.1) 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 24 MET CE :methyl -159:sc= -0.286 (180deg=-1.18) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0133 (180deg=-0.257) 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= 0.74 K(o=0.74,f=-3.6!) USER MOD Single : A 46 SER OG : rot -45:sc= 1.41 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.0297 K(o=-0.03,f=-3.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 60 ASN : amide:sc= -3.38! C(o=-3.4!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.350 11.780 0.440 1.00 0.00 N ATOM 2 CA MET A 0 -11.134 10.997 0.577 1.00 0.00 C ATOM 3 C MET A 0 -11.294 9.616 -0.061 1.00 0.00 C ATOM 4 O MET A 0 -12.400 9.079 -0.115 1.00 0.00 O ATOM 5 CB MET A 0 -10.760 10.863 2.051 1.00 0.00 C ATOM 6 CG MET A 0 -10.323 12.164 2.710 1.00 0.00 C ATOM 7 SD MET A 0 -10.138 12.010 4.498 1.00 0.00 S ATOM 8 CE MET A 0 -9.769 13.703 4.948 1.00 0.00 C ATOM 0 H1 MET A 0 -12.153 12.631 -0.124 1.00 0.00 H new ATOM 0 H2 MET A 0 -13.078 11.210 -0.036 1.00 0.00 H new ATOM 0 H3 MET A 0 -12.691 12.060 1.382 1.00 0.00 H new ATOM 0 HA MET A 0 -10.332 11.517 0.054 1.00 0.00 H new ATOM 0 HB2 MET A 0 -11.616 10.464 2.595 1.00 0.00 H new ATOM 0 HB3 MET A 0 -9.955 10.134 2.144 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.376 12.486 2.277 1.00 0.00 H new ATOM 0 HG3 MET A 0 -11.054 12.942 2.490 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.179 13.716 5.865 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.203 14.178 4.146 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.699 14.248 5.108 1.00 0.00 H new ATOM 21 N LEU A 1 -10.177 9.083 -0.532 1.00 0.00 N ATOM 22 CA LEU A 1 -10.193 7.815 -1.240 1.00 0.00 C ATOM 23 C LEU A 1 -10.183 6.668 -0.228 1.00 0.00 C ATOM 24 O LEU A 1 -10.200 6.902 0.981 1.00 0.00 O ATOM 25 CB LEU A 1 -8.995 7.716 -2.194 1.00 0.00 C ATOM 26 CG LEU A 1 -8.960 8.768 -3.310 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.774 8.514 -4.230 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.267 8.726 -4.089 1.00 0.00 C ATOM 0 H LEU A 1 -9.254 9.507 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.101 7.748 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.078 7.798 -1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.995 6.726 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.845 9.760 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.758 9.266 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.849 8.571 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.864 7.523 -4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.242 9.473 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.398 7.737 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.098 8.938 -3.417 1.00 0.00 H new ATOM 40 N LYS A 2 -10.156 5.454 -0.757 1.00 0.00 N ATOM 41 CA LYS A 2 -10.114 4.272 0.086 1.00 0.00 C ATOM 42 C LYS A 2 -9.005 3.338 -0.406 1.00 0.00 C ATOM 43 O LYS A 2 -8.877 3.101 -1.606 1.00 0.00 O ATOM 44 CB LYS A 2 -11.466 3.555 0.088 1.00 0.00 C ATOM 45 CG LYS A 2 -12.062 3.335 -1.297 1.00 0.00 C ATOM 46 CD LYS A 2 -13.413 2.639 -1.212 1.00 0.00 C ATOM 47 CE LYS A 2 -14.010 2.421 -2.595 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.368 1.816 -2.525 1.00 0.00 N ATOM 0 H LYS A 2 -10.162 5.263 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.900 4.573 1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.351 2.589 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.170 4.134 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.175 4.294 -1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.379 2.736 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.299 1.680 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.096 3.238 -0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.064 3.374 -3.121 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.353 1.773 -3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.739 1.684 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.313 0.895 -2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.002 2.446 -1.993 1.00 0.00 H new ATOM 61 N CYS A 3 -8.234 2.834 0.546 1.00 0.00 N ATOM 62 CA CYS A 3 -7.213 1.846 0.239 1.00 0.00 C ATOM 63 C CYS A 3 -7.453 0.619 1.120 1.00 0.00 C ATOM 64 O CYS A 3 -8.228 0.677 2.074 1.00 0.00 O ATOM 65 CB CYS A 3 -5.805 2.414 0.420 1.00 0.00 C ATOM 66 SG CYS A 3 -5.430 3.882 -0.605 1.00 0.00 S ATOM 0 H CYS A 3 -8.296 3.091 1.531 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.284 1.558 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.667 2.676 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.081 1.633 0.189 1.00 0.00 H new ATOM 71 N ASN A 4 -6.774 -0.463 0.769 1.00 0.00 N ATOM 72 CA ASN A 4 -7.058 -1.754 1.373 1.00 0.00 C ATOM 73 C ASN A 4 -6.089 -1.995 2.532 1.00 0.00 C ATOM 74 O ASN A 4 -4.917 -1.627 2.451 1.00 0.00 O ATOM 75 CB ASN A 4 -6.980 -2.879 0.358 1.00 0.00 C ATOM 76 CG ASN A 4 -8.132 -2.905 -0.608 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.255 -2.504 -0.278 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.882 -3.451 -1.771 1.00 0.00 N ATOM 0 H ASN A 4 -6.028 -0.472 0.074 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.080 -1.742 1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.050 -2.786 -0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.940 -3.831 0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.631 -3.562 -2.454 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.938 -3.765 -1.994 1.00 0.00 H new ATOM 85 N LYS A 5 -6.613 -2.610 3.582 1.00 0.00 N ATOM 86 CA LYS A 5 -5.781 -3.027 4.695 1.00 0.00 C ATOM 87 C LYS A 5 -5.074 -4.338 4.337 1.00 0.00 C ATOM 88 O LYS A 5 -5.270 -4.873 3.247 1.00 0.00 O ATOM 89 CB LYS A 5 -6.616 -3.192 5.966 1.00 0.00 C ATOM 90 CG LYS A 5 -7.253 -1.905 6.472 1.00 0.00 C ATOM 91 CD LYS A 5 -8.274 -2.184 7.565 1.00 0.00 C ATOM 92 CE LYS A 5 -7.634 -2.879 8.757 1.00 0.00 C ATOM 93 NZ LYS A 5 -8.618 -3.144 9.841 1.00 0.00 N ATOM 0 H LYS A 5 -7.604 -2.829 3.684 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.033 -2.258 4.888 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.403 -3.922 5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.982 -3.603 6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.479 -1.241 6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.736 -1.386 5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.728 -1.247 7.889 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.075 -2.806 7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.190 -3.820 8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.824 -2.261 9.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.141 -3.618 10.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.024 -2.244 10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.378 -3.755 9.479 1.00 0.00 H new ATOM 106 N LEU A 6 -4.267 -4.814 5.273 1.00 0.00 N ATOM 107 CA LEU A 6 -3.709 -6.151 5.172 1.00 0.00 C ATOM 108 C LEU A 6 -4.843 -7.157 4.952 1.00 0.00 C ATOM 109 O LEU A 6 -4.692 -8.111 4.193 1.00 0.00 O ATOM 110 CB LEU A 6 -2.839 -6.463 6.390 1.00 0.00 C ATOM 111 CG LEU A 6 -2.164 -7.837 6.399 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.229 -7.996 5.199 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.442 -8.085 7.724 1.00 0.00 C ATOM 0 H LEU A 6 -3.986 -4.297 6.106 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.046 -6.222 4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.065 -5.699 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.457 -6.378 7.284 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.939 -8.598 6.307 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.762 -8.981 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.800 -7.894 4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.457 -7.227 5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.971 -9.068 7.703 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.679 -7.320 7.871 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.160 -8.044 8.543 1.00 0.00 H new ATOM 125 N VAL A 7 -5.953 -6.905 5.630 1.00 0.00 N ATOM 126 CA VAL A 7 -7.170 -7.656 5.378 1.00 0.00 C ATOM 127 C VAL A 7 -7.854 -7.104 4.125 1.00 0.00 C ATOM 128 O VAL A 7 -8.199 -5.925 4.070 1.00 0.00 O ATOM 129 CB VAL A 7 -8.141 -7.594 6.572 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.427 -8.341 6.251 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.489 -8.169 7.820 1.00 0.00 C ATOM 0 H VAL A 7 -6.035 -6.191 6.354 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.898 -8.701 5.230 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.387 -6.549 6.762 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.102 -8.287 7.105 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.904 -7.887 5.382 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.197 -9.384 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.190 -8.117 8.653 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.215 -9.209 7.641 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.595 -7.594 8.061 1.00 0.00 H new ATOM 141 N PRO A 8 -8.032 -8.007 3.122 1.00 0.00 N ATOM 142 CA PRO A 8 -8.390 -7.574 1.784 1.00 0.00 C ATOM 143 C PRO A 8 -9.889 -7.279 1.685 1.00 0.00 C ATOM 144 O PRO A 8 -10.366 -6.814 0.651 1.00 0.00 O ATOM 145 CB PRO A 8 -7.968 -8.746 0.890 1.00 0.00 C ATOM 146 CG PRO A 8 -8.007 -9.933 1.791 1.00 0.00 C ATOM 147 CD PRO A 8 -7.576 -9.423 3.140 1.00 0.00 C ATOM 0 HA PRO A 8 -7.902 -6.645 1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.647 -8.866 0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.971 -8.592 0.478 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.008 -10.361 1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.340 -10.718 1.436 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.038 -9.986 3.951 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.497 -9.498 3.274 1.00 0.00 H new ATOM 155 N ILE A 9 -10.588 -7.562 2.775 1.00 0.00 N ATOM 156 CA ILE A 9 -12.019 -7.317 2.829 1.00 0.00 C ATOM 157 C ILE A 9 -12.299 -6.165 3.796 1.00 0.00 C ATOM 158 O ILE A 9 -13.411 -6.031 4.305 1.00 0.00 O ATOM 159 CB ILE A 9 -12.799 -8.569 3.273 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.349 -9.012 4.667 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.612 -9.695 2.268 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.259 -10.038 5.305 1.00 0.00 C ATOM 0 H ILE A 9 -10.190 -7.958 3.627 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.355 -7.057 1.825 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.859 -8.320 3.317 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.342 -9.425 4.600 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.292 -8.138 5.315 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.169 -10.572 2.596 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.979 -9.376 1.292 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.554 -9.945 2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.875 -10.302 6.290 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.262 -9.622 5.406 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.297 -10.930 4.679 1.00 0.00 H new ATOM 174 N ALA A 10 -11.270 -5.360 4.021 1.00 0.00 N ATOM 175 CA ALA A 10 -11.410 -4.185 4.863 1.00 0.00 C ATOM 176 C ALA A 10 -10.544 -3.055 4.302 1.00 0.00 C ATOM 177 O ALA A 10 -9.397 -3.279 3.920 1.00 0.00 O ATOM 178 CB ALA A 10 -11.040 -4.541 6.305 1.00 0.00 C ATOM 0 H ALA A 10 -10.336 -5.499 3.634 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.443 -3.838 4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.145 -3.659 6.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.702 -5.327 6.667 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.008 -4.891 6.340 1.00 0.00 H new ATOM 184 N TYR A 11 -11.129 -1.866 4.269 1.00 0.00 N ATOM 185 CA TYR A 11 -10.436 -0.707 3.730 1.00 0.00 C ATOM 186 C TYR A 11 -10.359 0.416 4.766 1.00 0.00 C ATOM 187 O TYR A 11 -11.163 0.463 5.698 1.00 0.00 O ATOM 188 CB TYR A 11 -11.134 -0.212 2.461 1.00 0.00 C ATOM 189 CG TYR A 11 -12.550 0.271 2.690 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.811 1.603 2.978 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.621 -0.607 2.613 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.102 2.048 3.188 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.916 -0.172 2.820 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.152 1.156 3.107 1.00 0.00 C ATOM 195 OH TYR A 11 -16.440 1.596 3.313 1.00 0.00 O ATOM 0 H TYR A 11 -12.074 -1.680 4.606 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.419 -1.007 3.478 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.549 0.600 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.150 -1.019 1.728 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.991 2.304 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.440 -1.648 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.288 3.087 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.739 -0.868 2.757 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.061 0.844 3.219 1.00 0.00 H new ATOM 205 N LYS A 12 -9.387 1.292 4.570 1.00 0.00 N ATOM 206 CA LYS A 12 -9.288 2.496 5.380 1.00 0.00 C ATOM 207 C LYS A 12 -9.524 3.722 4.495 1.00 0.00 C ATOM 208 O LYS A 12 -9.198 3.707 3.308 1.00 0.00 O ATOM 209 CB LYS A 12 -7.926 2.580 6.070 1.00 0.00 C ATOM 210 CG LYS A 12 -7.713 1.548 7.168 1.00 0.00 C ATOM 211 CD LYS A 12 -6.384 1.760 7.877 1.00 0.00 C ATOM 212 CE LYS A 12 -6.245 0.843 9.084 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.988 1.100 9.838 1.00 0.00 N ATOM 0 H LYS A 12 -8.659 1.194 3.862 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.050 2.464 6.159 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.144 2.461 5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.809 3.576 6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.527 1.610 7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.743 0.546 6.739 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.565 1.575 7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.302 2.799 8.196 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.100 0.983 9.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.264 -0.196 8.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.933 0.454 10.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.171 0.942 9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.981 2.084 10.176 1.00 0.00 H new ATOM 226 N THR A 13 -10.086 4.754 5.105 1.00 0.00 N ATOM 227 CA THR A 13 -10.229 6.034 4.434 1.00 0.00 C ATOM 228 C THR A 13 -8.897 6.787 4.433 1.00 0.00 C ATOM 229 O THR A 13 -8.246 6.906 5.469 1.00 0.00 O ATOM 230 CB THR A 13 -11.311 6.904 5.101 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.564 6.207 5.088 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.463 8.225 4.363 1.00 0.00 C ATOM 0 H THR A 13 -10.448 4.730 6.058 1.00 0.00 H new ATOM 0 HA THR A 13 -10.535 5.832 3.407 1.00 0.00 H new ATOM 0 HB THR A 13 -11.010 7.106 6.129 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.251 6.761 5.514 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.232 8.827 4.848 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.515 8.763 4.382 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.751 8.033 3.329 1.00 0.00 H new ATOM 240 N CYS A 14 -8.532 7.276 3.256 1.00 0.00 N ATOM 241 CA CYS A 14 -7.225 7.883 3.072 1.00 0.00 C ATOM 242 C CYS A 14 -7.207 9.220 3.817 1.00 0.00 C ATOM 243 O CYS A 14 -8.226 9.906 3.896 1.00 0.00 O ATOM 244 CB CYS A 14 -6.884 8.051 1.589 1.00 0.00 C ATOM 245 SG CYS A 14 -6.586 6.487 0.689 1.00 0.00 S ATOM 0 H CYS A 14 -9.118 7.264 2.422 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.456 7.229 3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.700 8.585 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.996 8.678 1.503 1.00 0.00 H new ATOM 250 N PRO A 15 -6.007 9.559 4.360 1.00 0.00 N ATOM 251 CA PRO A 15 -5.801 10.864 4.963 1.00 0.00 C ATOM 252 C PRO A 15 -5.758 11.960 3.896 1.00 0.00 C ATOM 253 O PRO A 15 -5.485 11.685 2.728 1.00 0.00 O ATOM 254 CB PRO A 15 -4.468 10.724 5.707 1.00 0.00 C ATOM 255 CG PRO A 15 -3.700 9.729 4.906 1.00 0.00 C ATOM 256 CD PRO A 15 -4.724 8.749 4.397 1.00 0.00 C ATOM 0 HA PRO A 15 -6.609 11.157 5.634 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.943 11.678 5.765 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.618 10.380 6.730 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.173 10.210 4.082 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.948 9.230 5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.460 8.371 3.409 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.814 7.885 5.056 1.00 0.00 H new ATOM 264 N GLU A 16 -6.028 13.180 4.335 1.00 0.00 N ATOM 265 CA GLU A 16 -6.034 14.318 3.429 1.00 0.00 C ATOM 266 C GLU A 16 -4.679 14.448 2.734 1.00 0.00 C ATOM 267 O GLU A 16 -3.634 14.357 3.378 1.00 0.00 O ATOM 268 CB GLU A 16 -6.373 15.606 4.184 1.00 0.00 C ATOM 269 CG GLU A 16 -6.433 16.850 3.309 1.00 0.00 C ATOM 270 CD GLU A 16 -6.795 18.067 4.115 1.00 0.00 C ATOM 271 OE1 GLU A 16 -6.999 17.934 5.298 1.00 0.00 O ATOM 272 OE2 GLU A 16 -6.759 19.146 3.573 1.00 0.00 O ATOM 0 H GLU A 16 -6.244 13.407 5.306 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.800 14.153 2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.335 15.479 4.681 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.629 15.762 4.965 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.468 17.005 2.826 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.167 16.705 2.516 1.00 0.00 H new ATOM 280 N GLY A 17 -4.738 14.657 1.426 1.00 0.00 N ATOM 281 CA GLY A 17 -3.533 14.896 0.651 1.00 0.00 C ATOM 282 C GLY A 17 -3.043 13.609 -0.016 1.00 0.00 C ATOM 283 O GLY A 17 -2.290 13.656 -0.986 1.00 0.00 O ATOM 0 H GLY A 17 -5.602 14.666 0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.730 15.651 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.752 15.293 1.300 1.00 0.00 H new ATOM 287 N LYS A 18 -3.495 12.490 0.531 1.00 0.00 N ATOM 288 CA LYS A 18 -3.149 11.193 -0.024 1.00 0.00 C ATOM 289 C LYS A 18 -4.194 10.792 -1.066 1.00 0.00 C ATOM 290 O LYS A 18 -5.349 11.207 -0.982 1.00 0.00 O ATOM 291 CB LYS A 18 -3.049 10.138 1.079 1.00 0.00 C ATOM 292 CG LYS A 18 -1.857 10.310 2.009 1.00 0.00 C ATOM 293 CD LYS A 18 -1.807 11.715 2.593 1.00 0.00 C ATOM 294 CE LYS A 18 -0.659 11.865 3.578 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.585 13.241 4.142 1.00 0.00 N ATOM 0 H LYS A 18 -4.098 12.455 1.353 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.173 11.260 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.963 10.163 1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.995 9.152 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.915 9.580 2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.935 10.108 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.695 12.442 1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.750 11.936 3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.781 11.147 4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.280 11.626 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.403 13.188 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.186 13.765 3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.486 13.733 3.976 1.00 0.00 H new ATOM 308 N ASN A 19 -3.753 9.990 -2.023 1.00 0.00 N ATOM 309 CA ASN A 19 -4.548 9.736 -3.212 1.00 0.00 C ATOM 310 C ASN A 19 -4.169 8.373 -3.795 1.00 0.00 C ATOM 311 O ASN A 19 -4.989 7.718 -4.437 1.00 0.00 O ATOM 312 CB ASN A 19 -4.378 10.833 -4.248 1.00 0.00 C ATOM 313 CG ASN A 19 -5.211 10.632 -5.484 1.00 0.00 C ATOM 314 OD1 ASN A 19 -4.984 9.701 -6.265 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.120 11.546 -5.707 1.00 0.00 N ATOM 0 H ASN A 19 -2.855 9.507 -1.999 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.600 9.728 -2.928 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.639 11.790 -3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.328 10.891 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.681 11.510 -6.558 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.268 12.294 -5.030 1.00 0.00 H new ATOM 322 N LEU A 20 -2.925 7.986 -3.549 1.00 0.00 N ATOM 323 CA LEU A 20 -2.429 6.713 -4.042 1.00 0.00 C ATOM 324 C LEU A 20 -2.637 5.641 -2.969 1.00 0.00 C ATOM 325 O LEU A 20 -2.708 5.950 -1.781 1.00 0.00 O ATOM 326 CB LEU A 20 -0.948 6.825 -4.428 1.00 0.00 C ATOM 327 CG LEU A 20 -0.596 8.016 -5.328 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.866 7.939 -5.749 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.508 8.020 -6.546 1.00 0.00 C ATOM 0 H LEU A 20 -2.248 8.531 -3.016 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.983 6.430 -4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.355 6.892 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.651 5.907 -4.935 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.743 8.944 -4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.106 8.789 -6.388 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.501 7.960 -4.863 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.038 7.013 -6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.258 8.867 -7.185 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.375 7.093 -7.103 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.546 8.104 -6.223 1.00 0.00 H new ATOM 341 N CYS A 21 -2.728 4.400 -3.428 1.00 0.00 N ATOM 342 CA CYS A 21 -2.782 3.267 -2.519 1.00 0.00 C ATOM 343 C CYS A 21 -1.478 2.480 -2.654 1.00 0.00 C ATOM 344 O CYS A 21 -1.101 2.080 -3.754 1.00 0.00 O ATOM 345 CB CYS A 21 -4.008 2.391 -2.782 1.00 0.00 C ATOM 346 SG CYS A 21 -5.617 3.216 -2.502 1.00 0.00 S ATOM 0 H CYS A 21 -2.766 4.155 -4.417 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.884 3.623 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.971 2.039 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.951 1.510 -2.142 1.00 0.00 H new ATOM 351 N TYR A 22 -0.823 2.281 -1.518 1.00 0.00 N ATOM 352 CA TYR A 22 0.475 1.631 -1.507 1.00 0.00 C ATOM 353 C TYR A 22 0.393 0.257 -0.838 1.00 0.00 C ATOM 354 O TYR A 22 -0.426 0.045 0.056 1.00 0.00 O ATOM 355 CB TYR A 22 1.504 2.509 -0.792 1.00 0.00 C ATOM 356 CG TYR A 22 1.433 2.434 0.717 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.075 1.419 1.410 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.725 3.379 1.443 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.013 1.344 2.789 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.656 3.316 2.821 1.00 0.00 C ATOM 361 CZ TYR A 22 1.301 2.296 3.491 1.00 0.00 C ATOM 362 OH TYR A 22 1.237 2.228 4.863 1.00 0.00 O ATOM 0 H TYR A 22 -1.168 2.559 -0.599 1.00 0.00 H new ATOM 0 HA TYR A 22 0.792 1.488 -2.540 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.503 2.215 -1.114 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.361 3.544 -1.101 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.633 0.674 0.863 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.219 4.178 0.922 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.518 0.546 3.313 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.100 4.061 3.371 1.00 0.00 H new ATOM 0 HH TYR A 22 0.698 2.973 5.203 1.00 0.00 H new ATOM 372 N LYS A 23 1.253 -0.642 -1.296 1.00 0.00 N ATOM 373 CA LYS A 23 1.448 -1.907 -0.610 1.00 0.00 C ATOM 374 C LYS A 23 2.948 -2.187 -0.484 1.00 0.00 C ATOM 375 O LYS A 23 3.714 -1.913 -1.407 1.00 0.00 O ATOM 376 CB LYS A 23 0.744 -3.043 -1.354 1.00 0.00 C ATOM 377 CG LYS A 23 1.212 -3.240 -2.790 1.00 0.00 C ATOM 378 CD LYS A 23 0.602 -4.491 -3.404 1.00 0.00 C ATOM 379 CE LYS A 23 -0.915 -4.478 -3.298 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.530 -5.651 -3.977 1.00 0.00 N ATOM 0 H LYS A 23 1.822 -0.519 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 23 1.010 -1.845 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.898 -3.971 -0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.329 -2.849 -1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.939 -2.369 -3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.299 -3.314 -2.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.894 -4.564 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.996 -5.374 -2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.205 -4.474 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.302 -3.559 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.565 -5.604 -3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.275 -5.642 -4.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.181 -6.528 -3.539 1.00 0.00 H new ATOM 393 N MET A 24 3.322 -2.730 0.666 1.00 0.00 N ATOM 394 CA MET A 24 4.723 -2.988 0.951 1.00 0.00 C ATOM 395 C MET A 24 5.013 -4.491 0.970 1.00 0.00 C ATOM 396 O MET A 24 4.231 -5.270 1.515 1.00 0.00 O ATOM 397 CB MET A 24 5.112 -2.352 2.284 1.00 0.00 C ATOM 398 CG MET A 24 4.961 -0.838 2.328 1.00 0.00 C ATOM 399 SD MET A 24 5.724 -0.105 3.789 1.00 0.00 S ATOM 400 CE MET A 24 4.636 -0.707 5.077 1.00 0.00 C ATOM 0 H MET A 24 2.679 -2.998 1.411 1.00 0.00 H new ATOM 0 HA MET A 24 5.322 -2.541 0.157 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.500 -2.789 3.073 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.148 -2.608 2.506 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.410 -0.406 1.433 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.902 -0.582 2.309 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.728 -0.072 5.958 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.606 -0.687 4.722 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.911 -1.729 5.337 1.00 0.00 H new ATOM 410 N PHE A 25 6.136 -4.851 0.367 1.00 0.00 N ATOM 411 CA PHE A 25 6.603 -6.226 0.419 1.00 0.00 C ATOM 412 C PHE A 25 7.905 -6.333 1.216 1.00 0.00 C ATOM 413 O PHE A 25 8.516 -5.319 1.552 1.00 0.00 O ATOM 414 CB PHE A 25 6.865 -6.665 -1.023 1.00 0.00 C ATOM 415 CG PHE A 25 5.624 -6.629 -1.919 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.198 -5.448 -2.442 1.00 0.00 C ATOM 417 CD2 PHE A 25 4.949 -7.776 -2.191 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.049 -5.414 -3.274 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.799 -7.742 -3.024 1.00 0.00 C ATOM 420 CZ PHE A 25 3.371 -6.563 -3.545 1.00 0.00 C ATOM 0 H PHE A 25 6.736 -4.216 -0.159 1.00 0.00 H new ATOM 0 HA PHE A 25 5.857 -6.854 0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.631 -6.021 -1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.267 -7.678 -1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.734 -4.536 -2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.287 -8.713 -1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.712 -4.477 -3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.264 -8.654 -3.243 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.493 -6.537 -4.174 1.00 0.00 H new ATOM 430 N MET A 26 8.292 -7.568 1.495 1.00 0.00 N ATOM 431 CA MET A 26 9.655 -7.850 1.912 1.00 0.00 C ATOM 432 C MET A 26 10.379 -8.707 0.872 1.00 0.00 C ATOM 433 O MET A 26 9.776 -9.586 0.257 1.00 0.00 O ATOM 434 CB MET A 26 9.657 -8.546 3.271 1.00 0.00 C ATOM 435 CG MET A 26 9.088 -7.707 4.408 1.00 0.00 C ATOM 436 SD MET A 26 9.085 -8.585 5.984 1.00 0.00 S ATOM 437 CE MET A 26 8.370 -7.345 7.060 1.00 0.00 C ATOM 0 H MET A 26 7.685 -8.386 1.441 1.00 0.00 H new ATOM 0 HA MET A 26 10.189 -6.904 2.000 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.082 -9.469 3.194 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.680 -8.827 3.520 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.672 -6.792 4.507 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.069 -7.409 4.160 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.302 -7.739 8.074 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.999 -6.455 7.058 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.373 -7.085 6.704 1.00 0.00 H new ATOM 447 N MET A 27 11.663 -8.422 0.707 1.00 0.00 N ATOM 448 CA MET A 27 12.437 -9.043 -0.355 1.00 0.00 C ATOM 449 C MET A 27 12.219 -10.557 -0.380 1.00 0.00 C ATOM 450 O MET A 27 12.284 -11.179 -1.439 1.00 0.00 O ATOM 451 CB MET A 27 13.921 -8.719 -0.181 1.00 0.00 C ATOM 452 CG MET A 27 14.308 -7.304 -0.586 1.00 0.00 C ATOM 453 SD MET A 27 13.919 -6.943 -2.311 1.00 0.00 S ATOM 454 CE MET A 27 15.083 -8.014 -3.151 1.00 0.00 C ATOM 0 H MET A 27 12.186 -7.770 1.291 1.00 0.00 H new ATOM 0 HA MET A 27 12.097 -8.639 -1.309 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.194 -8.872 0.863 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.506 -9.425 -0.770 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.789 -6.592 0.056 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.376 -7.162 -0.421 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.145 -7.731 -4.202 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.066 -7.915 -2.690 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.748 -9.048 -3.073 1.00 0.00 H new ATOM 464 N SER A 28 11.963 -11.105 0.799 1.00 0.00 N ATOM 465 CA SER A 28 11.595 -12.507 0.908 1.00 0.00 C ATOM 466 C SER A 28 10.261 -12.755 0.202 1.00 0.00 C ATOM 467 O SER A 28 10.209 -13.461 -0.805 1.00 0.00 O ATOM 468 CB SER A 28 11.520 -12.919 2.365 1.00 0.00 C ATOM 469 OG SER A 28 11.167 -14.267 2.513 1.00 0.00 O ATOM 0 H SER A 28 12.003 -10.604 1.687 1.00 0.00 H new ATOM 0 HA SER A 28 12.359 -13.114 0.423 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.484 -12.743 2.841 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.791 -12.295 2.881 1.00 0.00 H new ATOM 0 HG SER A 28 11.131 -14.493 3.466 1.00 0.00 H new ATOM 475 N ASP A 29 9.216 -12.160 0.756 1.00 0.00 N ATOM 476 CA ASP A 29 7.869 -12.395 0.258 1.00 0.00 C ATOM 477 C ASP A 29 7.502 -11.296 -0.740 1.00 0.00 C ATOM 478 O ASP A 29 6.822 -10.332 -0.386 1.00 0.00 O ATOM 479 CB ASP A 29 6.861 -12.440 1.409 1.00 0.00 C ATOM 480 CG ASP A 29 5.454 -12.850 0.996 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.255 -13.135 -0.161 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.630 -13.028 1.861 1.00 0.00 O ATOM 0 H ASP A 29 9.273 -11.516 1.545 1.00 0.00 H new ATOM 0 HA ASP A 29 7.838 -13.362 -0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.222 -13.137 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.817 -11.456 1.877 1.00 0.00 H new ATOM 488 N LEU A 30 7.964 -11.476 -1.968 1.00 0.00 N ATOM 489 CA LEU A 30 7.608 -10.569 -3.044 1.00 0.00 C ATOM 490 C LEU A 30 6.205 -10.912 -3.550 1.00 0.00 C ATOM 491 O LEU A 30 5.573 -10.108 -4.234 1.00 0.00 O ATOM 492 CB LEU A 30 8.637 -10.646 -4.179 1.00 0.00 C ATOM 493 CG LEU A 30 9.824 -9.685 -4.050 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.837 -9.054 -2.663 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.120 -10.438 -4.312 1.00 0.00 C ATOM 0 H LEU A 30 8.583 -12.239 -2.242 1.00 0.00 H new ATOM 0 HA LEU A 30 7.609 -9.545 -2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.019 -11.665 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.129 -10.446 -5.123 1.00 0.00 H new ATOM 0 HG LEU A 30 9.727 -8.888 -4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.684 -8.373 -2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.911 -8.502 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.926 -9.836 -1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.963 -9.754 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.226 -11.244 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.101 -10.857 -5.318 1.00 0.00 H new ATOM 507 N THR A 31 5.758 -12.107 -3.192 1.00 0.00 N ATOM 508 CA THR A 31 4.510 -12.629 -3.723 1.00 0.00 C ATOM 509 C THR A 31 3.317 -11.920 -3.076 1.00 0.00 C ATOM 510 O THR A 31 2.376 -11.527 -3.763 1.00 0.00 O ATOM 511 CB THR A 31 4.387 -14.147 -3.498 1.00 0.00 C ATOM 512 OG1 THR A 31 5.479 -14.817 -4.141 1.00 0.00 O ATOM 513 CG2 THR A 31 3.074 -14.667 -4.063 1.00 0.00 C ATOM 0 H THR A 31 6.238 -12.729 -2.541 1.00 0.00 H new ATOM 0 HA THR A 31 4.510 -12.441 -4.797 1.00 0.00 H new ATOM 0 HB THR A 31 4.411 -14.343 -2.426 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.401 -15.783 -3.996 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.006 -15.742 -3.894 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.241 -14.168 -3.567 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.033 -14.464 -5.133 1.00 0.00 H new ATOM 521 N ILE A 32 3.398 -11.778 -1.761 1.00 0.00 N ATOM 522 CA ILE A 32 2.287 -11.232 -0.999 1.00 0.00 C ATOM 523 C ILE A 32 2.783 -10.059 -0.151 1.00 0.00 C ATOM 524 O ILE A 32 3.729 -10.204 0.623 1.00 0.00 O ATOM 525 CB ILE A 32 1.637 -12.293 -0.092 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.989 -13.393 -0.937 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.611 -11.649 0.827 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.156 -12.908 -1.797 1.00 0.00 C ATOM 0 H ILE A 32 4.214 -12.031 -1.204 1.00 0.00 H new ATOM 0 HA ILE A 32 1.528 -10.893 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 32 2.414 -12.746 0.524 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.748 -13.840 -1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.626 -14.180 -0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.161 -12.412 1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.100 -10.901 1.451 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.165 -11.171 0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.563 -13.744 -2.366 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.935 -12.487 -1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.204 -12.143 -2.484 1.00 0.00 H new ATOM 540 N PRO A 33 2.107 -8.894 -0.331 1.00 0.00 N ATOM 541 CA PRO A 33 2.442 -7.708 0.440 1.00 0.00 C ATOM 542 C PRO A 33 2.018 -7.868 1.902 1.00 0.00 C ATOM 543 O PRO A 33 1.143 -8.672 2.214 1.00 0.00 O ATOM 544 CB PRO A 33 1.683 -6.578 -0.264 1.00 0.00 C ATOM 545 CG PRO A 33 0.504 -7.252 -0.881 1.00 0.00 C ATOM 546 CD PRO A 33 0.994 -8.614 -1.296 1.00 0.00 C ATOM 0 HA PRO A 33 3.514 -7.512 0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.375 -5.806 0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.303 -6.092 -1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.320 -7.330 -0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.134 -6.690 -1.738 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.205 -9.363 -1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.347 -8.617 -2.327 1.00 0.00 H new ATOM 554 N VAL A 34 2.661 -7.087 2.758 1.00 0.00 N ATOM 555 CA VAL A 34 2.610 -7.344 4.188 1.00 0.00 C ATOM 556 C VAL A 34 1.868 -6.199 4.880 1.00 0.00 C ATOM 557 O VAL A 34 1.340 -6.371 5.978 1.00 0.00 O ATOM 558 CB VAL A 34 4.017 -7.494 4.796 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.777 -8.619 4.108 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.787 -6.188 4.687 1.00 0.00 C ATOM 0 H VAL A 34 3.220 -6.277 2.489 1.00 0.00 H new ATOM 0 HA VAL A 34 2.083 -8.285 4.343 1.00 0.00 H new ATOM 0 HB VAL A 34 3.911 -7.744 5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.769 -8.711 4.550 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.234 -9.556 4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.872 -8.397 3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.779 -6.313 5.122 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.883 -5.909 3.638 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.252 -5.404 5.223 1.00 0.00 H new ATOM 570 N LYS A 35 1.850 -5.057 4.212 1.00 0.00 N ATOM 571 CA LYS A 35 1.139 -3.899 4.725 1.00 0.00 C ATOM 572 C LYS A 35 0.604 -3.072 3.553 1.00 0.00 C ATOM 573 O LYS A 35 1.240 -2.997 2.502 1.00 0.00 O ATOM 574 CB LYS A 35 2.048 -3.051 5.617 1.00 0.00 C ATOM 575 CG LYS A 35 2.380 -3.686 6.961 1.00 0.00 C ATOM 576 CD LYS A 35 2.955 -2.663 7.928 1.00 0.00 C ATOM 577 CE LYS A 35 1.861 -1.790 8.526 1.00 0.00 C ATOM 578 NZ LYS A 35 2.376 -0.922 9.619 1.00 0.00 N ATOM 0 H LYS A 35 2.317 -4.908 3.318 1.00 0.00 H new ATOM 0 HA LYS A 35 0.302 -4.238 5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.977 -2.852 5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.569 -2.088 5.792 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.480 -4.128 7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.096 -4.495 6.816 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.491 -3.176 8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.680 -2.036 7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.425 -1.168 7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.062 -2.423 8.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.599 -0.344 9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.769 -1.515 10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.121 -0.299 9.246 1.00 0.00 H new ATOM 591 N ARG A 36 -0.556 -2.473 3.772 1.00 0.00 N ATOM 592 CA ARG A 36 -1.186 -1.663 2.745 1.00 0.00 C ATOM 593 C ARG A 36 -1.908 -0.470 3.377 1.00 0.00 C ATOM 594 O ARG A 36 -2.421 -0.570 4.489 1.00 0.00 O ATOM 595 CB ARG A 36 -2.111 -2.478 1.853 1.00 0.00 C ATOM 596 CG ARG A 36 -1.430 -3.592 1.073 1.00 0.00 C ATOM 597 CD ARG A 36 -1.542 -4.934 1.697 1.00 0.00 C ATOM 598 NE ARG A 36 -2.903 -5.436 1.807 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.533 -6.152 0.856 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.948 -6.421 -0.289 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.769 -6.557 1.096 1.00 0.00 N ATOM 0 H ARG A 36 -1.077 -2.533 4.647 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.400 -1.280 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.896 -2.914 2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.597 -1.805 1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.859 -3.633 0.072 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.375 -3.345 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.953 -5.642 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.101 -4.896 2.693 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.416 -5.231 2.664 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.002 -6.086 -0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.440 -6.965 -0.998 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.219 -6.325 1.982 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.273 -7.101 0.395 1.00 0.00 H new ATOM 614 N GLY A 37 -1.920 0.631 2.639 1.00 0.00 N ATOM 615 CA GLY A 37 -2.541 1.851 3.128 1.00 0.00 C ATOM 616 C GLY A 37 -2.561 2.928 2.042 1.00 0.00 C ATOM 617 O GLY A 37 -2.359 2.633 0.865 1.00 0.00 O ATOM 0 H GLY A 37 -1.510 0.704 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.559 1.640 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.997 2.217 3.998 1.00 0.00 H new ATOM 621 N CYS A 38 -2.807 4.156 2.475 1.00 0.00 N ATOM 622 CA CYS A 38 -2.857 5.279 1.555 1.00 0.00 C ATOM 623 C CYS A 38 -1.526 6.027 1.639 1.00 0.00 C ATOM 624 O CYS A 38 -0.837 5.964 2.656 1.00 0.00 O ATOM 625 CB CYS A 38 -4.006 6.129 2.096 1.00 0.00 C ATOM 626 SG CYS A 38 -5.626 5.324 2.037 1.00 0.00 S ATOM 0 H CYS A 38 -2.974 4.398 3.452 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.010 5.006 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.786 6.400 3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.054 7.057 1.526 1.00 0.00 H new ATOM 631 N ILE A 39 -1.203 6.721 0.558 1.00 0.00 N ATOM 632 CA ILE A 39 -0.078 7.641 0.564 1.00 0.00 C ATOM 633 C ILE A 39 -0.233 8.639 -0.584 1.00 0.00 C ATOM 634 O ILE A 39 -0.974 8.389 -1.534 1.00 0.00 O ATOM 635 CB ILE A 39 1.268 6.903 0.434 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.426 7.840 0.788 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.438 6.351 -0.973 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.688 7.119 1.204 1.00 0.00 C ATOM 0 H ILE A 39 -1.702 6.665 -0.330 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.076 8.164 1.520 1.00 0.00 H new ATOM 0 HB ILE A 39 1.274 6.067 1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.646 8.472 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.113 8.501 1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.394 5.833 -1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.629 5.653 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.413 7.171 -1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.463 7.848 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.485 6.509 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.027 6.479 0.389 1.00 0.00 H new ATOM 650 N ASP A 40 0.478 9.750 -0.460 1.00 0.00 N ATOM 651 CA ASP A 40 0.395 10.807 -1.454 1.00 0.00 C ATOM 652 C ASP A 40 1.449 10.567 -2.537 1.00 0.00 C ATOM 653 O ASP A 40 1.132 10.562 -3.726 1.00 0.00 O ATOM 654 CB ASP A 40 0.585 12.181 -0.807 1.00 0.00 C ATOM 655 CG ASP A 40 1.820 12.294 0.076 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.429 11.286 0.346 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.234 13.397 0.345 1.00 0.00 O ATOM 0 H ASP A 40 1.114 9.941 0.314 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.596 10.792 -1.908 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.645 12.934 -1.593 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.297 12.413 -0.209 1.00 0.00 H new ATOM 663 N VAL A 41 2.680 10.375 -2.087 1.00 0.00 N ATOM 664 CA VAL A 41 3.791 10.188 -3.004 1.00 0.00 C ATOM 665 C VAL A 41 4.356 8.776 -2.831 1.00 0.00 C ATOM 666 O VAL A 41 4.717 8.381 -1.723 1.00 0.00 O ATOM 667 CB VAL A 41 4.906 11.226 -2.776 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.053 10.997 -3.750 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.357 12.637 -2.924 1.00 0.00 C ATOM 0 H VAL A 41 2.933 10.345 -1.099 1.00 0.00 H new ATOM 0 HA VAL A 41 3.418 10.324 -4.019 1.00 0.00 H new ATOM 0 HB VAL A 41 5.286 11.108 -1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.832 11.739 -3.575 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.463 9.998 -3.601 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.686 11.090 -4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.158 13.358 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.952 12.767 -3.928 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.567 12.799 -2.191 1.00 0.00 H new ATOM 679 N CYS A 42 4.415 8.056 -3.940 1.00 0.00 N ATOM 680 CA CYS A 42 4.859 6.672 -3.912 1.00 0.00 C ATOM 681 C CYS A 42 6.359 6.655 -3.613 1.00 0.00 C ATOM 682 O CYS A 42 7.153 7.205 -4.372 1.00 0.00 O ATOM 683 CB CYS A 42 4.528 5.945 -5.217 1.00 0.00 C ATOM 684 SG CYS A 42 4.948 4.162 -5.230 1.00 0.00 S ATOM 0 H CYS A 42 4.163 8.404 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 42 4.327 6.132 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.462 6.054 -5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.058 6.435 -6.034 1.00 0.00 H new ATOM 689 N PRO A 43 6.711 5.998 -2.475 1.00 0.00 N ATOM 690 CA PRO A 43 8.102 5.903 -2.065 1.00 0.00 C ATOM 691 C PRO A 43 8.870 4.926 -2.957 1.00 0.00 C ATOM 692 O PRO A 43 8.332 3.900 -3.369 1.00 0.00 O ATOM 693 CB PRO A 43 8.028 5.427 -0.610 1.00 0.00 C ATOM 694 CG PRO A 43 6.740 4.680 -0.529 1.00 0.00 C ATOM 695 CD PRO A 43 5.807 5.387 -1.475 1.00 0.00 C ATOM 0 HA PRO A 43 8.640 6.847 -2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.874 4.788 -0.357 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.044 6.267 0.084 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.873 3.636 -0.815 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.346 4.685 0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.108 4.692 -1.940 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.212 6.141 -0.960 1.00 0.00 H new ATOM 703 N LYS A 44 10.118 5.278 -3.229 1.00 0.00 N ATOM 704 CA LYS A 44 10.967 4.444 -4.063 1.00 0.00 C ATOM 705 C LYS A 44 11.304 3.154 -3.311 1.00 0.00 C ATOM 706 O LYS A 44 11.194 3.099 -2.088 1.00 0.00 O ATOM 707 CB LYS A 44 12.243 5.189 -4.460 1.00 0.00 C ATOM 708 CG LYS A 44 12.014 6.388 -5.370 1.00 0.00 C ATOM 709 CD LYS A 44 13.323 7.087 -5.704 1.00 0.00 C ATOM 710 CE LYS A 44 13.103 8.243 -6.670 1.00 0.00 C ATOM 711 NZ LYS A 44 14.377 8.936 -7.006 1.00 0.00 N ATOM 0 H LYS A 44 10.562 6.130 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 44 10.432 4.196 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.749 5.526 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.916 4.492 -4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.529 6.062 -6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.337 7.091 -4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.783 7.458 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.018 6.371 -6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.641 7.869 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.407 8.957 -6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.184 9.716 -7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.806 9.315 -6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.033 8.261 -7.450 1.00 0.00 H new ATOM 724 N ASN A 45 11.705 2.150 -4.076 1.00 0.00 N ATOM 725 CA ASN A 45 11.922 0.825 -3.518 1.00 0.00 C ATOM 726 C ASN A 45 13.196 0.838 -2.673 1.00 0.00 C ATOM 727 O ASN A 45 14.140 1.566 -2.974 1.00 0.00 O ATOM 728 CB ASN A 45 12.001 -0.237 -4.600 1.00 0.00 C ATOM 729 CG ASN A 45 10.699 -0.468 -5.318 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.618 -0.187 -4.789 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.794 -1.052 -6.484 1.00 0.00 N ATOM 0 H ASN A 45 11.885 2.226 -5.077 1.00 0.00 H new ATOM 0 HA ASN A 45 11.070 0.570 -2.888 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.760 0.053 -5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.330 -1.175 -4.153 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.950 -1.298 -7.002 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.712 -1.262 -6.876 1.00 0.00 H new ATOM 738 N SER A 46 13.184 0.020 -1.629 1.00 0.00 N ATOM 739 CA SER A 46 14.340 -0.103 -0.760 1.00 0.00 C ATOM 740 C SER A 46 14.955 -1.497 -0.900 1.00 0.00 C ATOM 741 O SER A 46 14.430 -2.342 -1.626 1.00 0.00 O ATOM 742 CB SER A 46 13.947 0.172 0.678 1.00 0.00 C ATOM 743 OG SER A 46 13.088 -0.810 1.187 1.00 0.00 O ATOM 0 H SER A 46 12.390 -0.564 -1.367 1.00 0.00 H new ATOM 0 HA SER A 46 15.087 0.634 -1.055 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.844 0.223 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.461 1.146 0.741 1.00 0.00 H new ATOM 0 HG SER A 46 12.393 -1.011 0.526 1.00 0.00 H new ATOM 749 N LEU A 47 16.056 -1.698 -0.194 1.00 0.00 N ATOM 750 CA LEU A 47 16.793 -2.948 -0.290 1.00 0.00 C ATOM 751 C LEU A 47 16.067 -4.025 0.517 1.00 0.00 C ATOM 752 O LEU A 47 16.219 -5.216 0.248 1.00 0.00 O ATOM 753 CB LEU A 47 18.233 -2.765 0.206 1.00 0.00 C ATOM 754 CG LEU A 47 19.087 -1.788 -0.611 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.447 -1.605 0.047 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.240 -2.311 -2.031 1.00 0.00 C ATOM 0 H LEU A 47 16.458 -1.016 0.449 1.00 0.00 H new ATOM 0 HA LEU A 47 16.842 -3.260 -1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.203 -2.419 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.725 -3.737 0.209 1.00 0.00 H new ATOM 0 HG LEU A 47 18.594 -0.817 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.045 -0.909 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.314 -1.208 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.957 -2.567 0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.847 -1.616 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.726 -3.286 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.257 -2.406 -2.492 1.00 0.00 H new ATOM 768 N LEU A 48 15.294 -3.569 1.492 1.00 0.00 N ATOM 769 CA LEU A 48 14.664 -4.478 2.436 1.00 0.00 C ATOM 770 C LEU A 48 13.220 -4.736 2.002 1.00 0.00 C ATOM 771 O LEU A 48 12.784 -5.884 1.931 1.00 0.00 O ATOM 772 CB LEU A 48 14.717 -3.901 3.856 1.00 0.00 C ATOM 773 CG LEU A 48 16.127 -3.682 4.421 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.043 -3.043 5.800 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.859 -5.014 4.487 1.00 0.00 C ATOM 0 H LEU A 48 15.089 -2.582 1.649 1.00 0.00 H new ATOM 0 HA LEU A 48 15.205 -5.424 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.188 -2.948 3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.176 -4.571 4.524 1.00 0.00 H new ATOM 0 HG LEU A 48 16.681 -3.009 3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.048 -2.892 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.534 -2.082 5.725 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.486 -3.697 6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.861 -4.859 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.311 -5.699 5.134 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.931 -5.440 3.486 1.00 0.00 H new ATOM 787 N VAL A 49 12.516 -3.648 1.724 1.00 0.00 N ATOM 788 CA VAL A 49 11.100 -3.733 1.410 1.00 0.00 C ATOM 789 C VAL A 49 10.842 -3.071 0.056 1.00 0.00 C ATOM 790 O VAL A 49 11.511 -2.104 -0.304 1.00 0.00 O ATOM 791 CB VAL A 49 10.229 -3.063 2.491 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.340 -3.817 3.807 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.635 -1.610 2.675 1.00 0.00 C ATOM 0 H VAL A 49 12.900 -2.703 1.710 1.00 0.00 H new ATOM 0 HA VAL A 49 10.826 -4.787 1.374 1.00 0.00 H new ATOM 0 HB VAL A 49 9.190 -3.092 2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.719 -3.330 4.559 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.003 -4.844 3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.378 -3.818 4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.010 -1.152 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.680 -1.560 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.506 -1.074 1.734 1.00 0.00 H new ATOM 803 N LYS A 50 9.869 -3.617 -0.658 1.00 0.00 N ATOM 804 CA LYS A 50 9.500 -3.079 -1.957 1.00 0.00 C ATOM 805 C LYS A 50 8.192 -2.294 -1.826 1.00 0.00 C ATOM 806 O LYS A 50 7.318 -2.666 -1.043 1.00 0.00 O ATOM 807 CB LYS A 50 9.360 -4.197 -2.990 1.00 0.00 C ATOM 808 CG LYS A 50 8.940 -3.723 -4.376 1.00 0.00 C ATOM 809 CD LYS A 50 8.787 -4.893 -5.337 1.00 0.00 C ATOM 810 CE LYS A 50 8.347 -4.423 -6.716 1.00 0.00 C ATOM 811 NZ LYS A 50 8.145 -5.561 -7.654 1.00 0.00 N ATOM 0 H LYS A 50 9.324 -4.427 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 50 10.287 -2.409 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.312 -4.721 -3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.628 -4.919 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.997 -3.180 -4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.682 -3.025 -4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.734 -5.426 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.057 -5.598 -4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.420 -3.857 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.096 -3.745 -7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.846 -5.198 -8.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.036 -6.087 -7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.411 -6.195 -7.278 1.00 0.00 H new ATOM 824 N TYR A 51 8.098 -1.227 -2.604 1.00 0.00 N ATOM 825 CA TYR A 51 6.930 -0.366 -2.559 1.00 0.00 C ATOM 826 C TYR A 51 6.191 -0.371 -3.898 1.00 0.00 C ATOM 827 O TYR A 51 6.793 -0.132 -4.943 1.00 0.00 O ATOM 828 CB TYR A 51 7.335 1.061 -2.181 1.00 0.00 C ATOM 829 CG TYR A 51 7.926 1.183 -0.794 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.297 1.120 -0.595 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.109 1.366 0.312 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.842 1.231 0.670 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.643 1.479 1.581 1.00 0.00 C ATOM 834 CZ TYR A 51 9.010 1.411 1.757 1.00 0.00 C ATOM 835 OH TYR A 51 9.546 1.524 3.019 1.00 0.00 O ATOM 0 H TYR A 51 8.814 -0.939 -3.271 1.00 0.00 H new ATOM 0 HA TYR A 51 6.253 -0.754 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.060 1.427 -2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.460 1.707 -2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.950 0.982 -1.444 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.039 1.421 0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.912 1.177 0.807 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.993 1.620 2.432 1.00 0.00 H new ATOM 0 HH TYR A 51 8.825 1.647 3.671 1.00 0.00 H new ATOM 845 N VAL A 52 4.897 -0.643 -3.823 1.00 0.00 N ATOM 846 CA VAL A 52 4.043 -0.550 -4.996 1.00 0.00 C ATOM 847 C VAL A 52 2.866 0.379 -4.692 1.00 0.00 C ATOM 848 O VAL A 52 2.221 0.249 -3.653 1.00 0.00 O ATOM 849 CB VAL A 52 3.517 -1.930 -5.434 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.659 -1.800 -6.684 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.672 -2.887 -5.680 1.00 0.00 C ATOM 0 H VAL A 52 4.418 -0.928 -2.968 1.00 0.00 H new ATOM 0 HA VAL A 52 4.638 -0.149 -5.816 1.00 0.00 H new ATOM 0 HB VAL A 52 2.900 -2.334 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.296 -2.784 -6.980 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.811 -1.147 -6.477 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.255 -1.375 -7.492 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.282 -3.857 -5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.314 -2.488 -6.465 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.250 -3.004 -4.763 1.00 0.00 H new ATOM 861 N CYS A 53 2.623 1.294 -5.616 1.00 0.00 N ATOM 862 CA CYS A 53 1.503 2.212 -5.486 1.00 0.00 C ATOM 863 C CYS A 53 0.594 2.039 -6.704 1.00 0.00 C ATOM 864 O CYS A 53 1.052 1.632 -7.772 1.00 0.00 O ATOM 865 CB CYS A 53 1.974 3.659 -5.327 1.00 0.00 C ATOM 866 SG CYS A 53 3.302 3.902 -4.091 1.00 0.00 S ATOM 0 H CYS A 53 3.182 1.421 -6.459 1.00 0.00 H new ATOM 0 HA CYS A 53 0.943 1.979 -4.581 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.326 4.020 -6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.120 4.276 -5.048 1.00 0.00 H new ATOM 871 N CYS A 54 -0.677 2.355 -6.504 1.00 0.00 N ATOM 872 CA CYS A 54 -1.622 2.392 -7.607 1.00 0.00 C ATOM 873 C CYS A 54 -2.673 3.461 -7.302 1.00 0.00 C ATOM 874 O CYS A 54 -3.067 3.639 -6.150 1.00 0.00 O ATOM 875 CB CYS A 54 -2.255 1.022 -7.858 1.00 0.00 C ATOM 876 SG CYS A 54 -2.811 0.148 -6.350 1.00 0.00 S ATOM 0 H CYS A 54 -1.075 2.588 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.100 2.650 -8.528 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.109 1.148 -8.524 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.533 0.394 -8.380 1.00 0.00 H new ATOM 881 N ASN A 55 -3.100 4.143 -8.355 1.00 0.00 N ATOM 882 CA ASN A 55 -3.714 5.452 -8.201 1.00 0.00 C ATOM 883 C ASN A 55 -5.235 5.310 -8.288 1.00 0.00 C ATOM 884 O ASN A 55 -5.921 6.216 -8.760 1.00 0.00 O ATOM 885 CB ASN A 55 -3.203 6.440 -9.233 1.00 0.00 C ATOM 886 CG ASN A 55 -3.518 6.052 -10.651 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.961 4.931 -10.925 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.215 6.943 -11.561 1.00 0.00 N ATOM 0 H ASN A 55 -3.033 3.814 -9.318 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.441 5.849 -7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.635 7.420 -9.030 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.123 6.539 -9.124 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.342 6.726 -12.550 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.852 7.854 -11.281 1.00 0.00 H new ATOM 895 N THR A 56 -5.719 4.166 -7.824 1.00 0.00 N ATOM 896 CA THR A 56 -7.151 3.932 -7.758 1.00 0.00 C ATOM 897 C THR A 56 -7.530 3.322 -6.408 1.00 0.00 C ATOM 898 O THR A 56 -6.657 2.965 -5.616 1.00 0.00 O ATOM 899 CB THR A 56 -7.626 3.003 -8.892 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.918 1.758 -8.821 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.378 3.646 -10.247 1.00 0.00 C ATOM 0 H THR A 56 -5.144 3.392 -7.491 1.00 0.00 H new ATOM 0 HA THR A 56 -7.644 4.897 -7.875 1.00 0.00 H new ATOM 0 HB THR A 56 -8.695 2.828 -8.775 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.222 1.167 -9.541 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.720 2.976 -11.036 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.924 4.587 -10.309 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.312 3.837 -10.370 1.00 0.00 H new ATOM 909 N ASP A 57 -8.832 3.217 -6.185 1.00 0.00 N ATOM 910 CA ASP A 57 -9.340 2.835 -4.879 1.00 0.00 C ATOM 911 C ASP A 57 -9.219 1.318 -4.713 1.00 0.00 C ATOM 912 O ASP A 57 -9.532 0.564 -5.630 1.00 0.00 O ATOM 913 CB ASP A 57 -10.792 3.285 -4.706 1.00 0.00 C ATOM 914 CG ASP A 57 -10.974 4.792 -4.577 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.357 5.373 -3.715 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.598 5.370 -5.433 1.00 0.00 O ATOM 0 H ASP A 57 -9.551 3.390 -6.888 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.748 3.329 -4.108 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.372 2.933 -5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.205 2.804 -3.819 1.00 0.00 H new ATOM 922 N ARG A 58 -8.763 0.920 -3.535 1.00 0.00 N ATOM 923 CA ARG A 58 -8.759 -0.487 -3.173 1.00 0.00 C ATOM 924 C ARG A 58 -8.069 -1.314 -4.259 1.00 0.00 C ATOM 925 O ARG A 58 -8.452 -2.454 -4.514 1.00 0.00 O ATOM 926 CB ARG A 58 -10.154 -1.008 -2.865 1.00 0.00 C ATOM 927 CG ARG A 58 -10.866 -0.296 -1.726 1.00 0.00 C ATOM 928 CD ARG A 58 -12.131 -0.943 -1.294 1.00 0.00 C ATOM 929 NE ARG A 58 -11.965 -2.274 -0.731 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.976 -3.125 -0.470 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.226 -2.778 -0.681 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.679 -4.313 0.029 1.00 0.00 N ATOM 0 H ARG A 58 -8.394 1.546 -2.819 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.187 -0.591 -2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.764 -0.924 -3.764 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.085 -2.069 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.192 -0.238 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.082 0.728 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.616 -0.307 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.803 -1.005 -2.150 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.017 -2.585 -0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.443 -1.851 -1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.979 -3.435 -0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.706 -4.563 0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.423 -4.979 0.237 1.00 0.00 H new ATOM 945 N CYS A 59 -7.065 -0.707 -4.871 1.00 0.00 N ATOM 946 CA CYS A 59 -6.342 -1.355 -5.953 1.00 0.00 C ATOM 947 C CYS A 59 -5.210 -2.184 -5.345 1.00 0.00 C ATOM 948 O CYS A 59 -4.779 -3.177 -5.930 1.00 0.00 O ATOM 949 CB CYS A 59 -5.795 -0.182 -6.767 1.00 0.00 C ATOM 950 SG CYS A 59 -4.635 0.876 -5.870 1.00 0.00 S ATOM 0 H CYS A 59 -6.733 0.229 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.944 -2.027 -6.564 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.299 -0.573 -7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.631 0.427 -7.111 1.00 0.00 H new ATOM 955 N ASN A 60 -4.759 -1.745 -4.179 1.00 0.00 N ATOM 956 CA ASN A 60 -3.677 -2.429 -3.491 1.00 0.00 C ATOM 957 C ASN A 60 -4.263 -3.456 -2.519 1.00 0.00 C ATOM 958 O ASN A 60 -5.321 -4.026 -2.778 1.00 0.00 O ATOM 959 CB ASN A 60 -2.829 -1.444 -2.683 1.00 0.00 C ATOM 960 CG ASN A 60 -3.615 -0.891 -1.492 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.800 -1.132 -1.334 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.890 -0.142 -0.667 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.690 -3.707 -1.496 1.00 0.00 O ATOM 0 H ASN A 60 -5.123 -0.925 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.052 -2.912 -4.242 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.927 -1.942 -2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.509 -0.623 -3.325 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.322 0.272 0.159 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.901 0.019 -0.860 1.00 0.00 H new TER 970 ASN A 60