USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 3 THR OG1 : rot 180:sc= 0.0507 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0628 USER MOD Single : A 8 ASN : amide:sc= 0.108 X(o=0.11,f=0) USER MOD Single : A 9 THR OG1 : rot -85:sc= -0.0883 USER MOD Single : A 11 SER OG : rot 180:sc= -0.536 USER MOD Single : A 15 TYR OH : rot -42:sc= 0.103 USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 3.27 (180deg=2.8) USER MOD Single : A 18 TYR OH : rot 178:sc= 0.848 USER MOD Single : A 21 GLN : amide:sc= 0.121 K(o=0.12,f=-8.2!) USER MOD Single : A 28 SER OG : rot -6:sc= 0.808 USER MOD Single : A 38 SER OG : rot -170:sc= -0.58 USER MOD Single : A 39 GLN : amide:sc= 0.267 K(o=0.27,f=-4.5!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -141:sc= 1.19 (180deg=0.732) USER MOD Single : A 62 ASN : amide:sc= -1.73! C(o=-1.7!,f=-7.1!) USER MOD Single : A 65 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.0038) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 14.241 7.278 2.618 1.00 0.00 N ATOM 15 CA ALA A 2 13.011 7.256 1.844 1.00 0.00 C ATOM 16 C ALA A 2 13.085 6.182 0.770 1.00 0.00 C ATOM 17 O ALA A 2 13.794 6.332 -0.226 1.00 0.00 O ATOM 18 CB ALA A 2 12.751 8.622 1.224 1.00 0.00 C ATOM 0 HA ALA A 2 12.181 7.020 2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.827 8.590 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.661 9.369 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.579 8.887 0.567 1.00 0.00 H new ATOM 24 N THR A 3 12.369 5.092 0.986 1.00 0.00 N ATOM 25 CA THR A 3 12.381 3.967 0.063 1.00 0.00 C ATOM 26 C THR A 3 11.615 4.293 -1.215 1.00 0.00 C ATOM 27 O THR A 3 10.477 4.756 -1.161 1.00 0.00 O ATOM 28 CB THR A 3 11.762 2.721 0.723 1.00 0.00 C ATOM 29 OG1 THR A 3 11.798 2.866 2.150 1.00 0.00 O ATOM 30 CG2 THR A 3 12.508 1.460 0.311 1.00 0.00 C ATOM 0 H THR A 3 11.767 4.961 1.799 1.00 0.00 H new ATOM 0 HA THR A 3 13.421 3.765 -0.193 1.00 0.00 H new ATOM 0 HB THR A 3 10.728 2.629 0.390 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.402 2.074 2.569 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.051 0.594 0.790 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.457 1.344 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.551 1.537 0.619 1.00 0.00 H new ATOM 38 N THR A 4 12.240 4.051 -2.359 1.00 0.00 N ATOM 39 CA THR A 4 11.604 4.301 -3.638 1.00 0.00 C ATOM 40 C THR A 4 10.622 3.186 -3.971 1.00 0.00 C ATOM 41 O THR A 4 10.951 2.002 -3.877 1.00 0.00 O ATOM 42 CB THR A 4 12.645 4.421 -4.763 1.00 0.00 C ATOM 43 OG1 THR A 4 13.962 4.502 -4.200 1.00 0.00 O ATOM 44 CG2 THR A 4 12.373 5.651 -5.618 1.00 0.00 C ATOM 0 H THR A 4 13.188 3.681 -2.424 1.00 0.00 H new ATOM 0 HA THR A 4 11.066 5.246 -3.560 1.00 0.00 H new ATOM 0 HB THR A 4 12.575 3.536 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.622 4.577 -4.921 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.121 5.717 -6.408 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.381 5.573 -6.063 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.422 6.545 -4.996 1.00 0.00 H new ATOM 52 N ILE A 5 9.413 3.573 -4.344 1.00 0.00 N ATOM 53 CA ILE A 5 8.342 2.620 -4.569 1.00 0.00 C ATOM 54 C ILE A 5 8.373 2.039 -5.977 1.00 0.00 C ATOM 55 O ILE A 5 8.255 2.763 -6.972 1.00 0.00 O ATOM 56 CB ILE A 5 6.956 3.253 -4.331 1.00 0.00 C ATOM 57 CG1 ILE A 5 6.906 3.958 -2.973 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.871 2.189 -4.426 1.00 0.00 C ATOM 59 CD1 ILE A 5 7.055 3.023 -1.792 1.00 0.00 C ATOM 0 H ILE A 5 9.149 4.546 -4.498 1.00 0.00 H new ATOM 0 HA ILE A 5 8.506 1.818 -3.850 1.00 0.00 H new ATOM 0 HB ILE A 5 6.779 4.001 -5.104 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.697 4.707 -2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.959 4.490 -2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.897 2.647 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.891 1.736 -5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.047 1.421 -3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.009 3.596 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.249 2.289 -1.805 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.014 2.509 -1.854 1.00 0.00 H new ATOM 71 N GLY A 6 8.539 0.729 -6.038 1.00 0.00 N ATOM 72 CA GLY A 6 8.377 0.007 -7.278 1.00 0.00 C ATOM 73 C GLY A 6 7.163 -0.894 -7.204 1.00 0.00 C ATOM 74 O GLY A 6 7.119 -1.781 -6.352 1.00 0.00 O ATOM 0 H GLY A 6 8.787 0.146 -5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.268 0.709 -8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.268 -0.587 -7.480 1.00 0.00 H new ATOM 78 N PRO A 7 6.149 -0.665 -8.061 1.00 0.00 N ATOM 79 CA PRO A 7 4.884 -1.415 -8.063 1.00 0.00 C ATOM 80 C PRO A 7 5.051 -2.929 -7.913 1.00 0.00 C ATOM 81 O PRO A 7 4.223 -3.586 -7.281 1.00 0.00 O ATOM 82 CB PRO A 7 4.263 -1.086 -9.429 1.00 0.00 C ATOM 83 CG PRO A 7 5.261 -0.236 -10.148 1.00 0.00 C ATOM 84 CD PRO A 7 6.136 0.372 -9.094 1.00 0.00 C ATOM 0 HA PRO A 7 4.272 -1.128 -7.208 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.052 -1.996 -9.990 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.317 -0.558 -9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.850 -0.833 -10.845 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.763 0.537 -10.733 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.137 0.584 -9.470 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.730 1.312 -8.721 1.00 0.00 H new ATOM 92 N ASN A 8 6.121 -3.484 -8.471 1.00 0.00 N ATOM 93 CA ASN A 8 6.335 -4.927 -8.424 1.00 0.00 C ATOM 94 C ASN A 8 6.982 -5.359 -7.107 1.00 0.00 C ATOM 95 O ASN A 8 7.924 -6.154 -7.095 1.00 0.00 O ATOM 96 CB ASN A 8 7.187 -5.395 -9.605 1.00 0.00 C ATOM 97 CG ASN A 8 6.826 -6.801 -10.042 1.00 0.00 C ATOM 98 OD1 ASN A 8 5.956 -6.995 -10.890 1.00 0.00 O ATOM 99 ND2 ASN A 8 7.479 -7.789 -9.456 1.00 0.00 N ATOM 0 H ASN A 8 6.849 -2.962 -8.958 1.00 0.00 H new ATOM 0 HA ASN A 8 5.354 -5.398 -8.491 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.054 -4.710 -10.442 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.241 -5.360 -9.328 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.269 -8.756 -9.702 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.194 -7.584 -8.757 1.00 0.00 H new ATOM 106 N THR A 9 6.479 -4.826 -6.006 1.00 0.00 N ATOM 107 CA THR A 9 6.917 -5.240 -4.683 1.00 0.00 C ATOM 108 C THR A 9 5.980 -6.318 -4.156 1.00 0.00 C ATOM 109 O THR A 9 6.409 -7.338 -3.622 1.00 0.00 O ATOM 110 CB THR A 9 6.919 -4.052 -3.710 1.00 0.00 C ATOM 111 OG1 THR A 9 6.130 -2.987 -4.254 1.00 0.00 O ATOM 112 CG2 THR A 9 8.335 -3.558 -3.444 1.00 0.00 C ATOM 0 H THR A 9 5.762 -4.101 -6.003 1.00 0.00 H new ATOM 0 HA THR A 9 7.932 -5.629 -4.760 1.00 0.00 H new ATOM 0 HB THR A 9 6.493 -4.384 -2.763 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.683 -2.444 -4.854 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.303 -2.717 -2.752 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.926 -4.364 -3.009 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.791 -3.239 -4.381 1.00 0.00 H new ATOM 120 N CYS A 10 4.691 -6.075 -4.332 1.00 0.00 N ATOM 121 CA CYS A 10 3.662 -7.020 -3.942 1.00 0.00 C ATOM 122 C CYS A 10 2.579 -7.047 -5.008 1.00 0.00 C ATOM 123 O CYS A 10 2.205 -6.004 -5.542 1.00 0.00 O ATOM 124 CB CYS A 10 3.066 -6.638 -2.585 1.00 0.00 C ATOM 125 SG CYS A 10 3.790 -7.540 -1.177 1.00 0.00 S ATOM 0 H CYS A 10 4.331 -5.217 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 10 4.103 -8.012 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.204 -5.568 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.992 -6.821 -2.607 1.00 0.00 H new ATOM 130 N SER A 11 2.109 -8.244 -5.338 1.00 0.00 N ATOM 131 CA SER A 11 1.080 -8.440 -6.358 1.00 0.00 C ATOM 132 C SER A 11 0.606 -9.878 -6.278 1.00 0.00 C ATOM 133 O SER A 11 0.213 -10.489 -7.270 1.00 0.00 O ATOM 134 CB SER A 11 1.605 -8.147 -7.776 1.00 0.00 C ATOM 135 OG SER A 11 2.876 -7.518 -7.758 1.00 0.00 O ATOM 0 H SER A 11 2.430 -9.110 -4.906 1.00 0.00 H new ATOM 0 HA SER A 11 0.263 -7.744 -6.168 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.671 -9.079 -8.337 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.893 -7.509 -8.300 1.00 0.00 H new ATOM 0 HG SER A 11 3.172 -7.352 -8.677 1.00 0.00 H new ATOM 141 N ILE A 12 0.669 -10.408 -5.068 1.00 0.00 N ATOM 142 CA ILE A 12 0.400 -11.811 -4.817 1.00 0.00 C ATOM 143 C ILE A 12 -1.049 -12.013 -4.395 1.00 0.00 C ATOM 144 O ILE A 12 -1.937 -12.159 -5.234 1.00 0.00 O ATOM 145 CB ILE A 12 1.349 -12.358 -3.723 1.00 0.00 C ATOM 146 CG1 ILE A 12 1.821 -11.220 -2.805 1.00 0.00 C ATOM 147 CG2 ILE A 12 2.543 -13.048 -4.362 1.00 0.00 C ATOM 148 CD1 ILE A 12 2.576 -11.690 -1.583 1.00 0.00 C ATOM 0 H ILE A 12 0.909 -9.875 -4.232 1.00 0.00 H new ATOM 0 HA ILE A 12 0.575 -12.360 -5.742 1.00 0.00 H new ATOM 0 HB ILE A 12 0.804 -13.085 -3.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.459 -10.546 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.954 -10.642 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.203 -13.429 -3.583 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.197 -13.876 -4.980 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.087 -12.335 -4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.875 -10.828 -0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.935 -12.339 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.463 -12.242 -1.893 1.00 0.00 H new ATOM 160 N ASP A 13 -1.279 -11.997 -3.093 1.00 0.00 N ATOM 161 CA ASP A 13 -2.613 -12.161 -2.531 1.00 0.00 C ATOM 162 C ASP A 13 -3.403 -10.859 -2.622 1.00 0.00 C ATOM 163 O ASP A 13 -3.841 -10.319 -1.610 1.00 0.00 O ATOM 164 CB ASP A 13 -2.488 -12.590 -1.076 1.00 0.00 C ATOM 165 CG ASP A 13 -3.755 -13.229 -0.541 1.00 0.00 C ATOM 166 OD1 ASP A 13 -4.318 -14.110 -1.223 1.00 0.00 O ATOM 167 OD2 ASP A 13 -4.194 -12.856 0.565 1.00 0.00 O ATOM 0 H ASP A 13 -0.547 -11.870 -2.394 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.147 -12.922 -3.099 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.662 -13.295 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.239 -11.722 -0.466 1.00 0.00 H new ATOM 172 N ASP A 14 -3.555 -10.352 -3.846 1.00 0.00 N ATOM 173 CA ASP A 14 -4.169 -9.040 -4.090 1.00 0.00 C ATOM 174 C ASP A 14 -3.447 -7.961 -3.287 1.00 0.00 C ATOM 175 O ASP A 14 -3.986 -6.882 -3.029 1.00 0.00 O ATOM 176 CB ASP A 14 -5.664 -9.047 -3.749 1.00 0.00 C ATOM 177 CG ASP A 14 -6.502 -8.347 -4.805 1.00 0.00 C ATOM 178 OD1 ASP A 14 -6.666 -7.109 -4.728 1.00 0.00 O ATOM 179 OD2 ASP A 14 -6.996 -9.031 -5.728 1.00 0.00 O ATOM 0 H ASP A 14 -3.259 -10.834 -4.695 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.071 -8.818 -5.153 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.005 -10.077 -3.643 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.817 -8.560 -2.786 1.00 0.00 H new ATOM 184 N TYR A 15 -2.217 -8.269 -2.898 1.00 0.00 N ATOM 185 CA TYR A 15 -1.406 -7.368 -2.108 1.00 0.00 C ATOM 186 C TYR A 15 -0.797 -6.313 -3.005 1.00 0.00 C ATOM 187 O TYR A 15 -0.255 -6.633 -4.058 1.00 0.00 O ATOM 188 CB TYR A 15 -0.292 -8.138 -1.395 1.00 0.00 C ATOM 189 CG TYR A 15 -0.641 -8.585 0.005 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.785 -8.125 0.643 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.183 -9.466 0.691 1.00 0.00 C ATOM 192 CE1 TYR A 15 -2.096 -8.530 1.927 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.121 -9.874 1.971 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.261 -9.406 2.586 1.00 0.00 C ATOM 195 OH TYR A 15 -1.566 -9.818 3.864 1.00 0.00 O ATOM 0 H TYR A 15 -1.758 -9.152 -3.124 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.040 -6.892 -1.360 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.034 -9.014 -1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.597 -7.509 -1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.442 -7.440 0.128 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.077 -9.838 0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.988 -8.162 2.411 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.533 -10.559 2.491 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.888 -9.054 4.386 1.00 0.00 H new ATOM 205 N LYS A 16 -0.897 -5.066 -2.594 1.00 0.00 N ATOM 206 CA LYS A 16 -0.325 -3.969 -3.353 1.00 0.00 C ATOM 207 C LYS A 16 0.648 -3.199 -2.476 1.00 0.00 C ATOM 208 O LYS A 16 0.520 -3.216 -1.249 1.00 0.00 O ATOM 209 CB LYS A 16 -1.427 -3.033 -3.872 1.00 0.00 C ATOM 210 CG LYS A 16 -2.830 -3.621 -3.788 1.00 0.00 C ATOM 211 CD LYS A 16 -3.725 -3.102 -4.901 1.00 0.00 C ATOM 212 CE LYS A 16 -4.770 -4.130 -5.313 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.396 -4.796 -4.138 1.00 0.00 N ATOM 0 H LYS A 16 -1.370 -4.784 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 16 0.207 -4.376 -4.213 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.399 -2.104 -3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.213 -2.777 -4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.773 -4.708 -3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.271 -3.374 -2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.223 -2.190 -4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.115 -2.838 -5.765 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.543 -3.642 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.306 -4.882 -5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.159 -5.425 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.679 -5.354 -3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.789 -4.076 -3.499 1.00 0.00 H new ATOM 227 N PRO A 17 1.649 -2.547 -3.076 1.00 0.00 N ATOM 228 CA PRO A 17 2.576 -1.695 -2.336 1.00 0.00 C ATOM 229 C PRO A 17 1.866 -0.477 -1.767 1.00 0.00 C ATOM 230 O PRO A 17 1.369 0.370 -2.510 1.00 0.00 O ATOM 231 CB PRO A 17 3.608 -1.275 -3.384 1.00 0.00 C ATOM 232 CG PRO A 17 2.911 -1.433 -4.691 1.00 0.00 C ATOM 233 CD PRO A 17 1.963 -2.587 -4.515 1.00 0.00 C ATOM 0 HA PRO A 17 3.021 -2.208 -1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.931 -0.245 -3.230 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.500 -1.900 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.374 -0.523 -4.960 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.623 -1.631 -5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.068 -2.470 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.423 -3.533 -4.801 1.00 0.00 H new ATOM 241 N TYR A 18 1.800 -0.397 -0.453 1.00 0.00 N ATOM 242 CA TYR A 18 1.082 0.677 0.196 1.00 0.00 C ATOM 243 C TYR A 18 2.010 1.489 1.086 1.00 0.00 C ATOM 244 O TYR A 18 2.742 0.943 1.912 1.00 0.00 O ATOM 245 CB TYR A 18 -0.083 0.112 1.005 1.00 0.00 C ATOM 246 CG TYR A 18 -1.336 -0.076 0.181 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.098 1.015 -0.208 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.748 -1.340 -0.218 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.234 0.855 -0.971 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.885 -1.508 -0.981 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.623 -0.407 -1.355 1.00 0.00 C ATOM 252 OH TYR A 18 -4.752 -0.572 -2.120 1.00 0.00 O ATOM 0 H TYR A 18 2.235 -1.064 0.185 1.00 0.00 H new ATOM 0 HA TYR A 18 0.686 1.343 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.210 -0.846 1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.299 0.782 1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.796 2.007 0.092 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.170 -2.205 0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.816 1.716 -1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.195 -2.497 -1.283 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.868 -1.522 -2.332 1.00 0.00 H new ATOM 262 N CYS A 19 1.980 2.796 0.902 1.00 0.00 N ATOM 263 CA CYS A 19 2.804 3.701 1.679 1.00 0.00 C ATOM 264 C CYS A 19 2.066 4.120 2.942 1.00 0.00 C ATOM 265 O CYS A 19 1.338 5.112 2.949 1.00 0.00 O ATOM 266 CB CYS A 19 3.176 4.931 0.847 1.00 0.00 C ATOM 267 SG CYS A 19 4.864 4.888 0.159 1.00 0.00 S ATOM 0 H CYS A 19 1.386 3.258 0.213 1.00 0.00 H new ATOM 0 HA CYS A 19 3.722 3.186 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.464 5.030 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.072 5.821 1.468 1.00 0.00 H new ATOM 272 N CYS A 20 2.230 3.338 3.996 1.00 0.00 N ATOM 273 CA CYS A 20 1.609 3.628 5.277 1.00 0.00 C ATOM 274 C CYS A 20 2.310 4.791 5.965 1.00 0.00 C ATOM 275 O CYS A 20 3.374 4.628 6.571 1.00 0.00 O ATOM 276 CB CYS A 20 1.639 2.391 6.174 1.00 0.00 C ATOM 277 SG CYS A 20 0.116 1.393 6.115 1.00 0.00 S ATOM 0 H CYS A 20 2.794 2.488 3.988 1.00 0.00 H new ATOM 0 HA CYS A 20 0.571 3.908 5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.483 1.765 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.815 2.705 7.203 1.00 0.00 H new ATOM 282 N GLN A 21 1.710 5.965 5.851 1.00 0.00 N ATOM 283 CA GLN A 21 2.223 7.166 6.494 1.00 0.00 C ATOM 284 C GLN A 21 1.068 7.966 7.069 1.00 0.00 C ATOM 285 O GLN A 21 -0.092 7.645 6.808 1.00 0.00 O ATOM 286 CB GLN A 21 3.015 8.027 5.501 1.00 0.00 C ATOM 287 CG GLN A 21 2.561 7.889 4.057 1.00 0.00 C ATOM 288 CD GLN A 21 3.719 7.677 3.105 1.00 0.00 C ATOM 289 OE1 GLN A 21 4.669 6.955 3.416 1.00 0.00 O ATOM 290 NE2 GLN A 21 3.657 8.310 1.944 1.00 0.00 N ATOM 0 H GLN A 21 0.857 6.113 5.312 1.00 0.00 H new ATOM 0 HA GLN A 21 2.898 6.869 7.297 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.933 9.073 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 21 4.070 7.759 5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.869 7.051 3.975 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.013 8.785 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.853 8.898 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.414 8.210 1.267 1.00 0.00 H new ATOM 366 N SER A 28 -4.991 4.260 12.936 1.00 0.00 N ATOM 367 CA SER A 28 -5.345 4.381 11.534 1.00 0.00 C ATOM 368 C SER A 28 -4.138 4.816 10.708 1.00 0.00 C ATOM 369 O SER A 28 -3.627 5.925 10.875 1.00 0.00 O ATOM 370 CB SER A 28 -6.488 5.386 11.382 1.00 0.00 C ATOM 371 OG SER A 28 -6.841 5.947 12.641 1.00 0.00 O ATOM 0 HA SER A 28 -5.671 3.408 11.165 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.191 6.179 10.696 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.355 4.893 10.943 1.00 0.00 H new ATOM 0 HG SER A 28 -6.342 5.494 13.352 1.00 0.00 H new ATOM 377 N LEU A 29 -3.674 3.936 9.833 1.00 0.00 N ATOM 378 CA LEU A 29 -2.543 4.255 8.975 1.00 0.00 C ATOM 379 C LEU A 29 -3.018 4.681 7.594 1.00 0.00 C ATOM 380 O LEU A 29 -3.825 3.993 6.962 1.00 0.00 O ATOM 381 CB LEU A 29 -1.583 3.066 8.840 1.00 0.00 C ATOM 382 CG LEU A 29 -1.958 1.804 9.620 1.00 0.00 C ATOM 383 CD1 LEU A 29 -2.093 0.620 8.676 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.914 1.521 10.687 1.00 0.00 C ATOM 0 H LEU A 29 -4.060 3.002 9.699 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.007 5.080 9.444 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.506 2.806 7.784 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.593 3.387 9.163 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.919 1.964 10.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.360 -0.270 9.245 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.871 0.828 7.941 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.145 0.453 8.164 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.190 0.621 11.236 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.058 1.375 10.215 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.860 2.364 11.376 1.00 0.00 H new ATOM 396 N GLY A 30 -2.523 5.821 7.135 1.00 0.00 N ATOM 397 CA GLY A 30 -2.835 6.283 5.801 1.00 0.00 C ATOM 398 C GLY A 30 -1.996 5.581 4.755 1.00 0.00 C ATOM 399 O GLY A 30 -1.074 6.166 4.192 1.00 0.00 O ATOM 0 H GLY A 30 -1.908 6.436 7.667 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.892 6.112 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.668 7.358 5.740 1.00 0.00 H new ATOM 403 N CYS A 31 -2.302 4.317 4.517 1.00 0.00 N ATOM 404 CA CYS A 31 -1.595 3.527 3.528 1.00 0.00 C ATOM 405 C CYS A 31 -2.102 3.858 2.130 1.00 0.00 C ATOM 406 O CYS A 31 -3.089 3.294 1.665 1.00 0.00 O ATOM 407 CB CYS A 31 -1.779 2.037 3.823 1.00 0.00 C ATOM 408 SG CYS A 31 -0.223 1.134 4.131 1.00 0.00 S ATOM 0 H CYS A 31 -3.044 3.813 5.002 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.533 3.766 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.427 1.928 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.294 1.573 2.982 1.00 0.00 H new ATOM 413 N VAL A 32 -1.440 4.804 1.481 1.00 0.00 N ATOM 414 CA VAL A 32 -1.785 5.182 0.118 1.00 0.00 C ATOM 415 C VAL A 32 -1.104 4.246 -0.873 1.00 0.00 C ATOM 416 O VAL A 32 -0.168 3.535 -0.510 1.00 0.00 O ATOM 417 CB VAL A 32 -1.379 6.642 -0.186 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.028 7.596 0.805 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.137 6.803 -0.164 1.00 0.00 C ATOM 0 H VAL A 32 -0.658 5.326 1.877 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.867 5.101 0.016 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.733 6.888 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.730 8.619 0.574 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.112 7.510 0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.707 7.344 1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.396 7.839 -0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.517 6.532 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.583 6.152 -0.916 1.00 0.00 H new ATOM 429 N VAL A 33 -1.571 4.237 -2.113 1.00 0.00 N ATOM 430 CA VAL A 33 -0.955 3.414 -3.144 1.00 0.00 C ATOM 431 C VAL A 33 0.474 3.880 -3.390 1.00 0.00 C ATOM 432 O VAL A 33 0.734 5.081 -3.471 1.00 0.00 O ATOM 433 CB VAL A 33 -1.751 3.464 -4.470 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.078 2.618 -5.547 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.189 3.010 -4.247 1.00 0.00 C ATOM 0 H VAL A 33 -2.370 4.787 -2.429 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.956 2.383 -2.790 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.765 4.497 -4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.659 2.672 -6.468 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.072 2.995 -5.730 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.022 1.582 -5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.734 3.052 -5.190 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.193 1.987 -3.870 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.669 3.666 -3.521 1.00 0.00 H new ATOM 445 N GLY A 34 1.392 2.927 -3.463 1.00 0.00 N ATOM 446 CA GLY A 34 2.783 3.241 -3.704 1.00 0.00 C ATOM 447 C GLY A 34 2.982 4.083 -4.947 1.00 0.00 C ATOM 448 O GLY A 34 2.549 3.709 -6.039 1.00 0.00 O ATOM 0 H GLY A 34 1.194 1.932 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.187 3.771 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.349 2.315 -3.802 1.00 0.00 H new ATOM 452 N VAL A 35 3.641 5.218 -4.779 1.00 0.00 N ATOM 453 CA VAL A 35 3.863 6.141 -5.877 1.00 0.00 C ATOM 454 C VAL A 35 5.016 5.669 -6.753 1.00 0.00 C ATOM 455 O VAL A 35 6.179 5.722 -6.353 1.00 0.00 O ATOM 456 CB VAL A 35 4.148 7.578 -5.380 1.00 0.00 C ATOM 457 CG1 VAL A 35 3.055 8.528 -5.845 1.00 0.00 C ATOM 458 CG2 VAL A 35 4.288 7.622 -3.861 1.00 0.00 C ATOM 0 H VAL A 35 4.033 5.522 -3.888 1.00 0.00 H new ATOM 0 HA VAL A 35 2.944 6.161 -6.463 1.00 0.00 H new ATOM 0 HB VAL A 35 5.096 7.900 -5.811 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.271 9.534 -5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.015 8.531 -6.934 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.094 8.200 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.488 8.645 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.364 7.273 -3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.112 6.979 -3.553 1.00 0.00 H new ATOM 468 N ILE A 36 4.670 5.190 -7.941 1.00 0.00 N ATOM 469 CA ILE A 36 5.644 4.661 -8.888 1.00 0.00 C ATOM 470 C ILE A 36 6.724 5.689 -9.212 1.00 0.00 C ATOM 471 O ILE A 36 6.443 6.734 -9.803 1.00 0.00 O ATOM 472 CB ILE A 36 4.965 4.218 -10.201 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.717 3.386 -9.902 1.00 0.00 C ATOM 474 CG2 ILE A 36 5.938 3.430 -11.065 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.475 3.885 -10.611 1.00 0.00 C ATOM 0 H ILE A 36 3.707 5.157 -8.275 1.00 0.00 H new ATOM 0 HA ILE A 36 6.106 3.797 -8.411 1.00 0.00 H new ATOM 0 HB ILE A 36 4.662 5.109 -10.751 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.901 2.352 -10.193 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.538 3.388 -8.827 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.442 3.126 -11.987 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.799 4.054 -11.305 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.271 2.545 -10.523 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.628 3.248 -10.353 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.266 4.909 -10.302 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.635 3.857 -11.689 1.00 0.00 H new ATOM 487 N GLY A 37 7.952 5.396 -8.805 1.00 0.00 N ATOM 488 CA GLY A 37 9.061 6.277 -9.106 1.00 0.00 C ATOM 489 C GLY A 37 9.299 7.302 -8.017 1.00 0.00 C ATOM 490 O GLY A 37 10.235 8.097 -8.098 1.00 0.00 O ATOM 0 H GLY A 37 8.199 4.563 -8.271 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.965 5.684 -9.246 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.868 6.790 -10.048 1.00 0.00 H new ATOM 494 N SER A 38 8.456 7.284 -6.999 1.00 0.00 N ATOM 495 CA SER A 38 8.582 8.216 -5.890 1.00 0.00 C ATOM 496 C SER A 38 8.965 7.472 -4.617 1.00 0.00 C ATOM 497 O SER A 38 8.980 6.240 -4.594 1.00 0.00 O ATOM 498 CB SER A 38 7.271 8.968 -5.701 1.00 0.00 C ATOM 499 OG SER A 38 6.608 9.136 -6.944 1.00 0.00 O ATOM 0 H SER A 38 7.675 6.633 -6.917 1.00 0.00 H new ATOM 0 HA SER A 38 9.370 8.936 -6.113 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.628 8.421 -5.011 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.466 9.942 -5.252 1.00 0.00 H new ATOM 0 HG SER A 38 5.854 9.752 -6.832 1.00 0.00 H new ATOM 505 N GLN A 39 9.277 8.213 -3.567 1.00 0.00 N ATOM 506 CA GLN A 39 9.729 7.618 -2.320 1.00 0.00 C ATOM 507 C GLN A 39 8.611 7.584 -1.287 1.00 0.00 C ATOM 508 O GLN A 39 7.694 8.404 -1.320 1.00 0.00 O ATOM 509 CB GLN A 39 10.925 8.395 -1.766 1.00 0.00 C ATOM 510 CG GLN A 39 11.977 8.729 -2.812 1.00 0.00 C ATOM 511 CD GLN A 39 11.847 10.148 -3.334 1.00 0.00 C ATOM 512 OE1 GLN A 39 10.743 10.673 -3.489 1.00 0.00 O ATOM 513 NE2 GLN A 39 12.975 10.780 -3.607 1.00 0.00 N ATOM 0 H GLN A 39 9.225 9.232 -3.553 1.00 0.00 H new ATOM 0 HA GLN A 39 10.031 6.592 -2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.568 9.321 -1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.389 7.811 -0.971 1.00 0.00 H new ATOM 0 HG2 GLN A 39 12.969 8.593 -2.381 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.892 8.030 -3.644 1.00 0.00 H new ATOM 0 HE21 GLN A 39 13.870 10.311 -3.465 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.951 11.737 -3.959 1.00 0.00 H new ATOM 522 N CYS A 40 8.689 6.617 -0.386 1.00 0.00 N ATOM 523 CA CYS A 40 7.758 6.515 0.723 1.00 0.00 C ATOM 524 C CYS A 40 8.181 7.458 1.842 1.00 0.00 C ATOM 525 O CYS A 40 9.354 7.828 1.941 1.00 0.00 O ATOM 526 CB CYS A 40 7.698 5.075 1.242 1.00 0.00 C ATOM 527 SG CYS A 40 6.039 4.544 1.780 1.00 0.00 S ATOM 0 H CYS A 40 9.398 5.884 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 40 6.765 6.798 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.046 4.403 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.389 4.973 2.079 1.00 0.00 H new ATOM 532 N GLY A 41 7.232 7.838 2.682 1.00 0.00 N ATOM 533 CA GLY A 41 7.524 8.771 3.748 1.00 0.00 C ATOM 534 C GLY A 41 7.785 8.077 5.066 1.00 0.00 C ATOM 535 O GLY A 41 8.783 8.350 5.732 1.00 0.00 O ATOM 0 H GLY A 41 6.265 7.517 2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.394 9.368 3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.688 9.461 3.863 1.00 0.00 H new ATOM 539 N ALA A 42 6.889 7.175 5.446 1.00 0.00 N ATOM 540 CA ALA A 42 7.011 6.475 6.718 1.00 0.00 C ATOM 541 C ALA A 42 7.397 5.013 6.515 1.00 0.00 C ATOM 542 O ALA A 42 8.550 4.637 6.709 1.00 0.00 O ATOM 543 CB ALA A 42 5.718 6.580 7.511 1.00 0.00 C ATOM 0 H ALA A 42 6.073 6.912 4.894 1.00 0.00 H new ATOM 0 HA ALA A 42 7.809 6.954 7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.828 6.051 8.458 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.494 7.629 7.705 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.903 6.135 6.939 1.00 0.00 H new ATOM 549 N SER A 43 6.435 4.187 6.117 1.00 0.00 N ATOM 550 CA SER A 43 6.687 2.761 5.966 1.00 0.00 C ATOM 551 C SER A 43 5.945 2.188 4.766 1.00 0.00 C ATOM 552 O SER A 43 4.719 2.255 4.697 1.00 0.00 O ATOM 553 CB SER A 43 6.267 2.021 7.240 1.00 0.00 C ATOM 554 OG SER A 43 5.575 2.887 8.129 1.00 0.00 O ATOM 0 H SER A 43 5.483 4.478 5.895 1.00 0.00 H new ATOM 0 HA SER A 43 7.755 2.624 5.798 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.629 1.176 6.980 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.149 1.614 7.736 1.00 0.00 H new ATOM 0 HG SER A 43 5.316 2.391 8.934 1.00 0.00 H new ATOM 560 N VAL A 44 6.691 1.638 3.821 1.00 0.00 N ATOM 561 CA VAL A 44 6.091 0.950 2.690 1.00 0.00 C ATOM 562 C VAL A 44 5.782 -0.490 3.080 1.00 0.00 C ATOM 563 O VAL A 44 6.683 -1.262 3.415 1.00 0.00 O ATOM 564 CB VAL A 44 7.002 0.989 1.438 1.00 0.00 C ATOM 565 CG1 VAL A 44 8.445 0.662 1.798 1.00 0.00 C ATOM 566 CG2 VAL A 44 6.493 0.040 0.360 1.00 0.00 C ATOM 0 H VAL A 44 7.711 1.655 3.815 1.00 0.00 H new ATOM 0 HA VAL A 44 5.168 1.467 2.429 1.00 0.00 H new ATOM 0 HB VAL A 44 6.972 2.004 1.041 1.00 0.00 H new ATOM 0 HG11 VAL A 44 9.061 0.697 0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 44 8.814 1.391 2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.494 -0.336 2.233 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.151 0.088 -0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.479 -0.978 0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 44 5.484 0.331 0.066 1.00 0.00 H new ATOM 576 N LYS A 45 4.507 -0.838 3.076 1.00 0.00 N ATOM 577 CA LYS A 45 4.079 -2.162 3.498 1.00 0.00 C ATOM 578 C LYS A 45 3.203 -2.813 2.438 1.00 0.00 C ATOM 579 O LYS A 45 2.726 -2.152 1.513 1.00 0.00 O ATOM 580 CB LYS A 45 3.308 -2.089 4.821 1.00 0.00 C ATOM 581 CG LYS A 45 3.677 -0.901 5.697 1.00 0.00 C ATOM 582 CD LYS A 45 4.680 -1.291 6.767 1.00 0.00 C ATOM 583 CE LYS A 45 4.075 -2.264 7.763 1.00 0.00 C ATOM 584 NZ LYS A 45 5.077 -3.244 8.257 1.00 0.00 N ATOM 0 H LYS A 45 3.748 -0.222 2.785 1.00 0.00 H new ATOM 0 HA LYS A 45 4.974 -2.767 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.241 -2.048 4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.484 -3.007 5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.094 -0.106 5.078 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.779 -0.501 6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.555 -1.743 6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.022 -0.398 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.662 -1.711 8.606 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.247 -2.796 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.625 -3.891 8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.453 -3.790 7.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.855 -2.738 8.727 1.00 0.00 H new ATOM 598 N CYS A 46 3.003 -4.111 2.574 1.00 0.00 N ATOM 599 CA CYS A 46 2.109 -4.838 1.688 1.00 0.00 C ATOM 600 C CYS A 46 0.755 -5.020 2.359 1.00 0.00 C ATOM 601 O CYS A 46 0.621 -5.780 3.321 1.00 0.00 O ATOM 602 CB CYS A 46 2.706 -6.194 1.315 1.00 0.00 C ATOM 603 SG CYS A 46 4.144 -6.091 0.202 1.00 0.00 S ATOM 0 H CYS A 46 3.448 -4.685 3.290 1.00 0.00 H new ATOM 0 HA CYS A 46 1.977 -4.262 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.002 -6.712 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.935 -6.800 0.840 1.00 0.00 H new ATOM 608 N CYS A 47 -0.247 -4.317 1.855 1.00 0.00 N ATOM 609 CA CYS A 47 -1.561 -4.319 2.474 1.00 0.00 C ATOM 610 C CYS A 47 -2.627 -4.804 1.502 1.00 0.00 C ATOM 611 O CYS A 47 -2.407 -4.848 0.288 1.00 0.00 O ATOM 612 CB CYS A 47 -1.911 -2.918 2.976 1.00 0.00 C ATOM 613 SG CYS A 47 -2.121 -2.810 4.782 1.00 0.00 S ATOM 0 H CYS A 47 -0.174 -3.738 1.019 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.533 -5.007 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.126 -2.227 2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.831 -2.589 2.493 1.00 0.00 H new ATOM 618 N LYS A 48 -3.777 -5.175 2.049 1.00 0.00 N ATOM 619 CA LYS A 48 -4.901 -5.627 1.249 1.00 0.00 C ATOM 620 C LYS A 48 -6.077 -4.680 1.430 1.00 0.00 C ATOM 621 O LYS A 48 -6.623 -4.554 2.527 1.00 0.00 O ATOM 622 CB LYS A 48 -5.309 -7.048 1.643 1.00 0.00 C ATOM 623 CG LYS A 48 -6.438 -7.613 0.796 1.00 0.00 C ATOM 624 CD LYS A 48 -6.795 -9.030 1.210 1.00 0.00 C ATOM 625 CE LYS A 48 -5.811 -10.037 0.646 1.00 0.00 C ATOM 626 NZ LYS A 48 -6.411 -11.389 0.509 1.00 0.00 N ATOM 0 H LYS A 48 -3.954 -5.170 3.054 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.601 -5.633 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.441 -7.702 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.613 -7.053 2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.317 -6.975 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.145 -7.603 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.807 -9.101 2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.801 -9.269 0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.462 -9.695 -0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.938 -10.093 1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.708 -12.109 0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.237 -11.467 1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.708 -11.539 -0.476 1.00 0.00 H new ATOM 640 N ASP A 49 -6.448 -4.004 0.356 1.00 0.00 N ATOM 641 CA ASP A 49 -7.585 -3.095 0.378 1.00 0.00 C ATOM 642 C ASP A 49 -8.891 -3.869 0.224 1.00 0.00 C ATOM 643 O ASP A 49 -9.568 -3.777 -0.801 1.00 0.00 O ATOM 644 CB ASP A 49 -7.459 -2.046 -0.735 1.00 0.00 C ATOM 645 CG ASP A 49 -7.041 -2.642 -2.067 1.00 0.00 C ATOM 646 OD1 ASP A 49 -5.869 -3.060 -2.193 1.00 0.00 O ATOM 647 OD2 ASP A 49 -7.874 -2.689 -2.995 1.00 0.00 O ATOM 0 H ASP A 49 -5.977 -4.067 -0.547 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.593 -2.583 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.415 -1.536 -0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.731 -1.292 -0.436 1.00 0.00 H new ATOM 761 N LEU A 59 -5.963 5.696 1.547 1.00 0.00 N ATOM 762 CA LEU A 59 -6.799 4.650 2.107 1.00 0.00 C ATOM 763 C LEU A 59 -6.464 4.417 3.571 1.00 0.00 C ATOM 764 O LEU A 59 -5.322 4.108 3.916 1.00 0.00 O ATOM 765 CB LEU A 59 -6.629 3.348 1.319 1.00 0.00 C ATOM 766 CG LEU A 59 -7.906 2.805 0.675 1.00 0.00 C ATOM 767 CD1 LEU A 59 -7.568 1.760 -0.379 1.00 0.00 C ATOM 768 CD2 LEU A 59 -8.825 2.216 1.734 1.00 0.00 C ATOM 0 HA LEU A 59 -7.837 4.974 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.887 3.510 0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.227 2.587 1.988 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.425 3.630 0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -8.488 1.384 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.946 2.211 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -7.028 0.935 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.729 1.834 1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.313 1.402 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.092 2.989 2.455 1.00 0.00 H new ATOM 780 N ILE A 60 -7.457 4.595 4.430 1.00 0.00 N ATOM 781 CA ILE A 60 -7.303 4.280 5.840 1.00 0.00 C ATOM 782 C ILE A 60 -7.491 2.782 6.047 1.00 0.00 C ATOM 783 O ILE A 60 -8.615 2.289 6.149 1.00 0.00 O ATOM 784 CB ILE A 60 -8.300 5.065 6.722 1.00 0.00 C ATOM 785 CG1 ILE A 60 -8.140 6.571 6.486 1.00 0.00 C ATOM 786 CG2 ILE A 60 -8.089 4.732 8.196 1.00 0.00 C ATOM 787 CD1 ILE A 60 -9.376 7.374 6.829 1.00 0.00 C ATOM 0 H ILE A 60 -8.376 4.955 4.174 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.299 4.577 6.143 1.00 0.00 H new ATOM 0 HB ILE A 60 -9.313 4.772 6.447 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.303 6.936 7.081 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -7.885 6.741 5.440 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.800 5.294 8.801 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -8.243 3.664 8.353 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.073 4.999 8.488 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.189 8.430 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.211 7.036 6.215 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.620 7.235 7.882 1.00 0.00 H new ATOM 799 N ILE A 61 -6.383 2.064 6.077 1.00 0.00 N ATOM 800 CA ILE A 61 -6.415 0.615 6.178 1.00 0.00 C ATOM 801 C ILE A 61 -6.088 0.172 7.598 1.00 0.00 C ATOM 802 O ILE A 61 -5.379 0.868 8.327 1.00 0.00 O ATOM 803 CB ILE A 61 -5.421 -0.035 5.181 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.521 0.647 3.812 1.00 0.00 C ATOM 805 CG2 ILE A 61 -5.686 -1.531 5.043 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.592 0.069 2.764 1.00 0.00 C ATOM 0 H ILE A 61 -5.445 2.462 6.033 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.423 0.285 5.926 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.412 0.099 5.572 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.548 0.570 3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -5.303 1.708 3.930 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -4.975 -1.963 4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -5.571 -2.012 6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -6.701 -1.689 4.678 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.724 0.606 1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.559 0.170 3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -4.823 -0.986 2.614 1.00 0.00 H new ATOM 818 N ASN A 62 -6.627 -0.972 7.993 1.00 0.00 N ATOM 819 CA ASN A 62 -6.343 -1.544 9.298 1.00 0.00 C ATOM 820 C ASN A 62 -5.033 -2.328 9.236 1.00 0.00 C ATOM 821 O ASN A 62 -4.829 -3.152 8.338 1.00 0.00 O ATOM 822 CB ASN A 62 -7.512 -2.429 9.753 1.00 0.00 C ATOM 823 CG ASN A 62 -7.079 -3.636 10.562 1.00 0.00 C ATOM 824 OD1 ASN A 62 -6.778 -4.692 10.008 1.00 0.00 O ATOM 825 ND2 ASN A 62 -7.060 -3.493 11.877 1.00 0.00 N ATOM 0 H ASN A 62 -7.268 -1.525 7.423 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.229 -0.747 10.033 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.200 -1.830 10.349 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.063 -2.768 8.876 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -6.788 -4.276 12.471 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.317 -2.600 12.297 1.00 0.00 H new ATOM 832 N ALA A 63 -4.160 -2.062 10.201 1.00 0.00 N ATOM 833 CA ALA A 63 -2.789 -2.572 10.201 1.00 0.00 C ATOM 834 C ALA A 63 -2.713 -4.100 10.227 1.00 0.00 C ATOM 835 O ALA A 63 -1.704 -4.679 9.826 1.00 0.00 O ATOM 836 CB ALA A 63 -2.027 -2.003 11.388 1.00 0.00 C ATOM 0 H ALA A 63 -4.382 -1.483 11.011 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.335 -2.248 9.265 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.007 -2.386 11.383 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.006 -0.915 11.320 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -2.521 -2.299 12.313 1.00 0.00 H new ATOM 842 N ALA A 64 -3.774 -4.747 10.690 1.00 0.00 N ATOM 843 CA ALA A 64 -3.765 -6.196 10.874 1.00 0.00 C ATOM 844 C ALA A 64 -3.606 -6.944 9.550 1.00 0.00 C ATOM 845 O ALA A 64 -2.972 -7.997 9.501 1.00 0.00 O ATOM 846 CB ALA A 64 -5.024 -6.653 11.591 1.00 0.00 C ATOM 0 H ALA A 64 -4.652 -4.294 10.945 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.899 -6.435 11.490 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -4.998 -7.735 11.718 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.080 -6.174 12.568 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.899 -6.378 11.001 1.00 0.00 H new ATOM 852 N ASN A 65 -4.161 -6.394 8.473 1.00 0.00 N ATOM 853 CA ASN A 65 -4.093 -7.057 7.171 1.00 0.00 C ATOM 854 C ASN A 65 -2.806 -6.700 6.433 1.00 0.00 C ATOM 855 O ASN A 65 -2.577 -7.150 5.307 1.00 0.00 O ATOM 856 CB ASN A 65 -5.302 -6.701 6.306 1.00 0.00 C ATOM 857 CG ASN A 65 -5.963 -7.934 5.720 1.00 0.00 C ATOM 858 OD1 ASN A 65 -7.040 -8.337 6.151 1.00 0.00 O ATOM 859 ND2 ASN A 65 -5.315 -8.546 4.741 1.00 0.00 N ATOM 0 H ASN A 65 -4.657 -5.503 8.473 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.100 -8.131 7.357 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -6.027 -6.151 6.905 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.988 -6.039 5.499 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -5.709 -9.385 4.316 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -4.422 -8.178 4.412 1.00 0.00 H new ATOM 866 N CYS A 66 -1.976 -5.892 7.072 1.00 0.00 N ATOM 867 CA CYS A 66 -0.692 -5.508 6.508 1.00 0.00 C ATOM 868 C CYS A 66 0.396 -6.450 7.005 1.00 0.00 C ATOM 869 O CYS A 66 0.527 -6.672 8.208 1.00 0.00 O ATOM 870 CB CYS A 66 -0.343 -4.071 6.899 1.00 0.00 C ATOM 871 SG CYS A 66 -0.223 -2.920 5.493 1.00 0.00 S ATOM 0 H CYS A 66 -2.170 -5.487 7.988 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.759 -5.571 5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.099 -3.702 7.592 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.607 -4.073 7.434 1.00 0.00 H new ATOM 876 N VAL A 67 1.162 -7.014 6.086 1.00 0.00 N ATOM 877 CA VAL A 67 2.264 -7.890 6.458 1.00 0.00 C ATOM 878 C VAL A 67 3.525 -7.065 6.703 1.00 0.00 C ATOM 879 O VAL A 67 3.521 -6.156 7.535 1.00 0.00 O ATOM 880 CB VAL A 67 2.546 -8.966 5.384 1.00 0.00 C ATOM 881 CG1 VAL A 67 1.678 -10.187 5.616 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.333 -8.414 3.984 1.00 0.00 C ATOM 0 H VAL A 67 1.043 -6.883 5.081 1.00 0.00 H new ATOM 0 HA VAL A 67 1.973 -8.407 7.372 1.00 0.00 H new ATOM 0 HB VAL A 67 3.591 -9.262 5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.889 -10.934 4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.892 -10.604 6.600 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.627 -9.902 5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.539 -9.193 3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.301 -8.079 3.878 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.006 -7.573 3.818 1.00 0.00 H new