USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 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 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= 0.29 (180deg=0.251) USER MOD Single : A 4 SER OG : rot 34:sc= 0.248 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -111:sc= 0.23 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 25 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.17) USER MOD Single : A 26 SER OG : rot 180:sc= -0.257 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0264 X(o=-0.026,f=0) USER MOD Single : A 34 GLN : amide:sc= -2.51! K(o=-2.5!,f=-0.96) USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -1.34 (180deg=-2) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= -0.0114 (180deg=-0.151) USER MOD Single : A 39 ASN : amide:sc= -1.25 K(o=-1.3,f=-2.7!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 120:sc= -1.07 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.186 -11.738 -12.315 1.00 0.00 N ATOM 2 CA ASN A 1 1.113 -11.095 -11.346 1.00 0.00 C ATOM 3 C ASN A 1 0.375 -10.666 -10.081 1.00 0.00 C ATOM 4 O ASN A 1 -0.642 -9.979 -10.148 1.00 0.00 O ATOM 5 CB ASN A 1 1.755 -9.882 -12.020 1.00 0.00 C ATOM 6 CG ASN A 1 3.103 -10.208 -12.636 1.00 0.00 C ATOM 7 OD1 ASN A 1 4.149 -9.901 -12.065 1.00 0.00 O ATOM 8 ND2 ASN A 1 3.082 -10.833 -13.806 1.00 0.00 N ATOM 0 H1 ASN A 1 0.714 -12.020 -13.166 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.243 -12.579 -11.879 1.00 0.00 H new ATOM 0 H3 ASN A 1 -0.562 -11.065 -12.579 1.00 0.00 H new ATOM 0 HA ASN A 1 1.880 -11.812 -11.052 1.00 0.00 H new ATOM 0 HB2 ASN A 1 1.087 -9.504 -12.794 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.877 -9.085 -11.287 1.00 0.00 H new ATOM 0 HD21 ASN A 1 3.957 -11.079 -14.269 1.00 0.00 H new ATOM 0 HD22 ASN A 1 2.191 -11.068 -14.243 1.00 0.00 H new ATOM 17 N GLU A 2 0.904 -11.071 -8.929 1.00 0.00 N ATOM 18 CA GLU A 2 0.312 -10.731 -7.645 1.00 0.00 C ATOM 19 C GLU A 2 1.017 -11.469 -6.511 1.00 0.00 C ATOM 20 O GLU A 2 1.606 -12.529 -6.718 1.00 0.00 O ATOM 21 CB GLU A 2 -1.187 -11.054 -7.628 1.00 0.00 C ATOM 22 CG GLU A 2 -2.053 -9.892 -7.167 1.00 0.00 C ATOM 23 CD GLU A 2 -2.307 -8.882 -8.269 1.00 0.00 C ATOM 24 OE1 GLU A 2 -1.375 -8.118 -8.600 1.00 0.00 O ATOM 25 OE2 GLU A 2 -3.437 -8.852 -8.799 1.00 0.00 O ATOM 0 H GLU A 2 1.748 -11.639 -8.863 1.00 0.00 H new ATOM 0 HA GLU A 2 0.437 -9.658 -7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.497 -11.353 -8.629 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.359 -11.908 -6.972 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.006 -10.276 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.569 -9.394 -6.327 1.00 0.00 H new ATOM 32 N LYS A 3 0.953 -10.899 -5.312 1.00 0.00 N ATOM 33 CA LYS A 3 1.586 -11.499 -4.144 1.00 0.00 C ATOM 34 C LYS A 3 0.561 -12.239 -3.289 1.00 0.00 C ATOM 35 O LYS A 3 0.730 -13.419 -2.981 1.00 0.00 O ATOM 36 CB LYS A 3 2.283 -10.422 -3.310 1.00 0.00 C ATOM 37 CG LYS A 3 3.733 -10.749 -2.985 1.00 0.00 C ATOM 38 CD LYS A 3 4.185 -10.062 -1.705 1.00 0.00 C ATOM 39 CE LYS A 3 5.071 -8.861 -1.998 1.00 0.00 C ATOM 40 NZ LYS A 3 6.269 -8.827 -1.113 1.00 0.00 N ATOM 0 H LYS A 3 0.468 -10.021 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 3 2.328 -12.218 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.244 -9.475 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.733 -10.282 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.850 -11.828 -2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.372 -10.438 -3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.313 -9.741 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.728 -10.773 -1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.390 -8.890 -3.040 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.496 -7.944 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.756 -7.915 -1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.973 -8.944 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.916 -9.598 -1.374 1.00 0.00 H new ATOM 54 N SER A 4 -0.499 -11.537 -2.906 1.00 0.00 N ATOM 55 CA SER A 4 -1.551 -12.125 -2.085 1.00 0.00 C ATOM 56 C SER A 4 -2.877 -11.402 -2.297 1.00 0.00 C ATOM 57 O SER A 4 -3.806 -11.948 -2.889 1.00 0.00 O ATOM 58 CB SER A 4 -1.160 -12.074 -0.607 1.00 0.00 C ATOM 59 OG SER A 4 -0.481 -13.256 -0.218 1.00 0.00 O ATOM 0 H SER A 4 -0.653 -10.559 -3.151 1.00 0.00 H new ATOM 0 HA SER A 4 -1.674 -13.165 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.523 -11.208 -0.426 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.053 -11.946 0.005 1.00 0.00 H new ATOM 0 HG SER A 4 0.051 -13.590 -0.970 1.00 0.00 H new ATOM 65 N GLY A 5 -2.956 -10.169 -1.807 1.00 0.00 N ATOM 66 CA GLY A 5 -4.169 -9.391 -1.953 1.00 0.00 C ATOM 67 C GLY A 5 -4.101 -8.433 -3.122 1.00 0.00 C ATOM 68 O GLY A 5 -3.681 -8.806 -4.217 1.00 0.00 O ATOM 0 H GLY A 5 -2.200 -9.696 -1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.016 -10.064 -2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.350 -8.830 -1.036 1.00 0.00 H new ATOM 72 N SER A 6 -4.517 -7.197 -2.888 1.00 0.00 N ATOM 73 CA SER A 6 -4.504 -6.178 -3.924 1.00 0.00 C ATOM 74 C SER A 6 -4.307 -4.791 -3.320 1.00 0.00 C ATOM 75 O SER A 6 -3.947 -4.652 -2.151 1.00 0.00 O ATOM 76 CB SER A 6 -5.808 -6.225 -4.726 1.00 0.00 C ATOM 77 OG SER A 6 -5.558 -6.492 -6.095 1.00 0.00 O ATOM 0 H SER A 6 -4.869 -6.876 -1.986 1.00 0.00 H new ATOM 0 HA SER A 6 -3.668 -6.381 -4.593 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.462 -6.994 -4.316 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.333 -5.275 -4.628 1.00 0.00 H new ATOM 0 HG SER A 6 -6.407 -6.518 -6.584 1.00 0.00 H new ATOM 83 N CYS A 7 -4.549 -3.771 -4.132 1.00 0.00 N ATOM 84 CA CYS A 7 -4.406 -2.384 -3.702 1.00 0.00 C ATOM 85 C CYS A 7 -5.668 -1.909 -2.980 1.00 0.00 C ATOM 86 O CYS A 7 -6.783 -2.233 -3.388 1.00 0.00 O ATOM 87 CB CYS A 7 -4.122 -1.490 -4.914 1.00 0.00 C ATOM 88 SG CYS A 7 -4.162 0.299 -4.567 1.00 0.00 S ATOM 0 H CYS A 7 -4.848 -3.879 -5.101 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.569 -2.320 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.142 -1.747 -5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.853 -1.712 -5.691 1.00 0.00 H new ATOM 93 N PRO A 8 -5.511 -1.130 -1.893 1.00 0.00 N ATOM 94 CA PRO A 8 -6.649 -0.616 -1.124 1.00 0.00 C ATOM 95 C PRO A 8 -7.435 0.441 -1.892 1.00 0.00 C ATOM 96 O PRO A 8 -6.974 0.949 -2.915 1.00 0.00 O ATOM 97 CB PRO A 8 -5.995 0.000 0.115 1.00 0.00 C ATOM 98 CG PRO A 8 -4.617 0.357 -0.324 1.00 0.00 C ATOM 99 CD PRO A 8 -4.220 -0.690 -1.328 1.00 0.00 C ATOM 0 HA PRO A 8 -7.372 -1.399 -0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.542 0.879 0.456 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.976 -0.706 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.594 1.352 -0.768 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.929 0.369 0.521 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.564 -0.281 -2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.685 -1.515 -0.858 1.00 0.00 H new ATOM 107 N ASP A 9 -8.623 0.769 -1.395 1.00 0.00 N ATOM 108 CA ASP A 9 -9.471 1.767 -2.036 1.00 0.00 C ATOM 109 C ASP A 9 -10.053 2.731 -1.007 1.00 0.00 C ATOM 110 O ASP A 9 -11.148 3.264 -1.189 1.00 0.00 O ATOM 111 CB ASP A 9 -10.601 1.083 -2.811 1.00 0.00 C ATOM 112 CG ASP A 9 -10.329 1.031 -4.302 1.00 0.00 C ATOM 113 OD1 ASP A 9 -9.206 0.641 -4.687 1.00 0.00 O ATOM 114 OD2 ASP A 9 -11.237 1.380 -5.084 1.00 0.00 O ATOM 0 H ASP A 9 -9.020 0.358 -0.550 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.856 2.338 -2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.736 0.069 -2.433 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.535 1.616 -2.633 1.00 0.00 H new ATOM 119 N MET A 10 -9.314 2.952 0.075 1.00 0.00 N ATOM 120 CA MET A 10 -9.758 3.853 1.132 1.00 0.00 C ATOM 121 C MET A 10 -8.607 4.728 1.619 1.00 0.00 C ATOM 122 O MET A 10 -8.520 5.906 1.270 1.00 0.00 O ATOM 123 CB MET A 10 -10.345 3.052 2.299 1.00 0.00 C ATOM 124 CG MET A 10 -10.800 3.915 3.464 1.00 0.00 C ATOM 125 SD MET A 10 -12.396 4.699 3.167 1.00 0.00 S ATOM 126 CE MET A 10 -13.513 3.364 3.591 1.00 0.00 C ATOM 0 H MET A 10 -8.405 2.520 0.243 1.00 0.00 H new ATOM 0 HA MET A 10 -10.532 4.503 0.724 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.192 2.468 1.938 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.597 2.343 2.654 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.863 3.301 4.363 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.052 4.684 3.655 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.543 3.695 3.458 1.00 0.00 H new ATOM 0 HE2 MET A 10 -13.320 2.509 2.943 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.356 3.075 4.630 1.00 0.00 H new ATOM 136 N SER A 11 -7.722 4.147 2.425 1.00 0.00 N ATOM 137 CA SER A 11 -6.575 4.876 2.958 1.00 0.00 C ATOM 138 C SER A 11 -7.014 6.172 3.634 1.00 0.00 C ATOM 139 O SER A 11 -8.208 6.424 3.799 1.00 0.00 O ATOM 140 CB SER A 11 -5.577 5.183 1.840 1.00 0.00 C ATOM 141 OG SER A 11 -4.302 5.502 2.369 1.00 0.00 O ATOM 0 H SER A 11 -7.777 3.173 2.723 1.00 0.00 H new ATOM 0 HA SER A 11 -6.093 4.246 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.494 4.323 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.944 6.015 1.239 1.00 0.00 H new ATOM 0 HG SER A 11 -4.111 6.451 2.214 1.00 0.00 H new ATOM 147 N MET A 12 -6.041 6.991 4.021 1.00 0.00 N ATOM 148 CA MET A 12 -6.325 8.263 4.676 1.00 0.00 C ATOM 149 C MET A 12 -5.032 9.006 5.011 1.00 0.00 C ATOM 150 O MET A 12 -4.869 10.172 4.654 1.00 0.00 O ATOM 151 CB MET A 12 -7.149 8.039 5.948 1.00 0.00 C ATOM 152 CG MET A 12 -8.357 8.954 6.059 1.00 0.00 C ATOM 153 SD MET A 12 -9.754 8.165 6.881 1.00 0.00 S ATOM 154 CE MET A 12 -11.127 9.026 6.120 1.00 0.00 C ATOM 0 H MET A 12 -5.048 6.796 3.892 1.00 0.00 H new ATOM 0 HA MET A 12 -6.904 8.876 3.985 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.485 7.002 5.975 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.509 8.190 6.817 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.078 9.853 6.609 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.660 9.272 5.061 1.00 0.00 H new ATOM 0 HE1 MET A 12 -12.065 8.647 6.527 1.00 0.00 H new ATOM 0 HE2 MET A 12 -11.047 10.093 6.326 1.00 0.00 H new ATOM 0 HE3 MET A 12 -11.107 8.862 5.043 1.00 0.00 H new ATOM 164 N PRO A 13 -4.090 8.338 5.705 1.00 0.00 N ATOM 165 CA PRO A 13 -2.810 8.947 6.082 1.00 0.00 C ATOM 166 C PRO A 13 -1.988 9.358 4.864 1.00 0.00 C ATOM 167 O PRO A 13 -1.805 8.572 3.935 1.00 0.00 O ATOM 168 CB PRO A 13 -2.090 7.838 6.861 1.00 0.00 C ATOM 169 CG PRO A 13 -3.162 6.882 7.261 1.00 0.00 C ATOM 170 CD PRO A 13 -4.194 6.947 6.174 1.00 0.00 C ATOM 0 HA PRO A 13 -2.952 9.861 6.658 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.336 7.349 6.244 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.575 8.240 7.734 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.766 5.872 7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.591 7.157 8.225 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.985 6.235 5.376 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.192 6.721 6.550 1.00 0.00 H new ATOM 178 N ILE A 14 -1.497 10.592 4.874 1.00 0.00 N ATOM 179 CA ILE A 14 -0.698 11.103 3.766 1.00 0.00 C ATOM 180 C ILE A 14 0.622 11.698 4.265 1.00 0.00 C ATOM 181 O ILE A 14 0.630 12.728 4.938 1.00 0.00 O ATOM 182 CB ILE A 14 -1.469 12.177 2.972 1.00 0.00 C ATOM 183 CG1 ILE A 14 -0.657 12.628 1.755 1.00 0.00 C ATOM 184 CG2 ILE A 14 -1.805 13.363 3.863 1.00 0.00 C ATOM 185 CD1 ILE A 14 -1.512 13.040 0.577 1.00 0.00 C ATOM 0 H ILE A 14 -1.638 11.256 5.635 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.484 10.259 3.110 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.403 11.741 2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.021 13.465 2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.003 11.817 1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.349 14.110 3.285 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.423 13.029 4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.884 13.802 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.870 13.347 -0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.129 12.198 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.154 13.872 0.867 1.00 0.00 H new ATOM 197 N PRO A 15 1.760 11.055 3.939 1.00 0.00 N ATOM 198 CA PRO A 15 3.082 11.532 4.360 1.00 0.00 C ATOM 199 C PRO A 15 3.303 13.005 4.021 1.00 0.00 C ATOM 200 O PRO A 15 3.499 13.358 2.859 1.00 0.00 O ATOM 201 CB PRO A 15 4.047 10.653 3.563 1.00 0.00 C ATOM 202 CG PRO A 15 3.285 9.402 3.299 1.00 0.00 C ATOM 203 CD PRO A 15 1.849 9.817 3.140 1.00 0.00 C ATOM 0 HA PRO A 15 3.214 11.464 5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.349 11.137 2.634 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.957 10.451 4.127 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.650 8.906 2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.398 8.695 4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.595 9.994 2.095 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.166 9.051 3.508 1.00 0.00 H new ATOM 211 N PRO A 16 3.275 13.890 5.035 1.00 0.00 N ATOM 212 CA PRO A 16 3.475 15.329 4.831 1.00 0.00 C ATOM 213 C PRO A 16 4.913 15.669 4.446 1.00 0.00 C ATOM 214 O PRO A 16 5.177 16.727 3.874 1.00 0.00 O ATOM 215 CB PRO A 16 3.131 15.934 6.194 1.00 0.00 C ATOM 216 CG PRO A 16 3.390 14.839 7.169 1.00 0.00 C ATOM 217 CD PRO A 16 3.048 13.560 6.456 1.00 0.00 C ATOM 0 HA PRO A 16 2.864 15.711 4.013 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.747 16.808 6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.092 16.260 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.432 14.840 7.490 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.781 14.962 8.064 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.681 12.736 6.783 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.016 13.261 6.639 1.00 0.00 H new ATOM 225 N LEU A 17 5.837 14.768 4.763 1.00 0.00 N ATOM 226 CA LEU A 17 7.247 14.978 4.450 1.00 0.00 C ATOM 227 C LEU A 17 7.466 15.064 2.943 1.00 0.00 C ATOM 228 O LEU A 17 7.849 16.111 2.420 1.00 0.00 O ATOM 229 CB LEU A 17 8.094 13.847 5.037 1.00 0.00 C ATOM 230 CG LEU A 17 9.587 14.154 5.165 1.00 0.00 C ATOM 231 CD1 LEU A 17 10.173 13.458 6.384 1.00 0.00 C ATOM 232 CD2 LEU A 17 10.327 13.737 3.903 1.00 0.00 C ATOM 0 H LEU A 17 5.636 13.887 5.236 1.00 0.00 H new ATOM 0 HA LEU A 17 7.555 15.924 4.896 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.704 13.597 6.024 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.973 12.962 4.413 1.00 0.00 H new ATOM 0 HG LEU A 17 9.707 15.230 5.294 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.236 13.688 6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.663 13.806 7.282 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.041 12.380 6.286 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.388 13.963 4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.198 12.667 3.743 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.926 14.282 3.049 1.00 0.00 H new ATOM 244 N GLY A 18 7.223 13.957 2.249 1.00 0.00 N ATOM 245 CA GLY A 18 7.400 13.929 0.809 1.00 0.00 C ATOM 246 C GLY A 18 6.183 13.387 0.086 1.00 0.00 C ATOM 247 O GLY A 18 5.924 12.183 0.109 1.00 0.00 O ATOM 0 H GLY A 18 6.906 13.078 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.612 14.937 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.267 13.316 0.564 1.00 0.00 H new ATOM 251 N ILE A 19 5.434 14.276 -0.556 1.00 0.00 N ATOM 252 CA ILE A 19 4.236 13.881 -1.287 1.00 0.00 C ATOM 253 C ILE A 19 4.529 13.699 -2.774 1.00 0.00 C ATOM 254 O ILE A 19 3.627 13.789 -3.607 1.00 0.00 O ATOM 255 CB ILE A 19 3.107 14.919 -1.123 1.00 0.00 C ATOM 256 CG1 ILE A 19 2.966 15.329 0.347 1.00 0.00 C ATOM 257 CG2 ILE A 19 1.793 14.365 -1.655 1.00 0.00 C ATOM 258 CD1 ILE A 19 3.152 16.813 0.580 1.00 0.00 C ATOM 0 H ILE A 19 5.635 15.276 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 19 3.911 12.930 -0.865 1.00 0.00 H new ATOM 0 HB ILE A 19 3.364 15.805 -1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.980 15.034 0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.698 14.781 0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.007 15.110 -1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.901 14.124 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.528 13.463 -1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.039 17.032 1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.148 17.111 0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.403 17.367 0.014 1.00 0.00 H new ATOM 270 N CYS A 20 5.792 13.440 -3.103 1.00 0.00 N ATOM 271 CA CYS A 20 6.192 13.245 -4.491 1.00 0.00 C ATOM 272 C CYS A 20 7.474 12.420 -4.581 1.00 0.00 C ATOM 273 O CYS A 20 8.259 12.576 -5.517 1.00 0.00 O ATOM 274 CB CYS A 20 6.393 14.596 -5.182 1.00 0.00 C ATOM 275 SG CYS A 20 4.845 15.401 -5.708 1.00 0.00 S ATOM 0 H CYS A 20 6.553 13.361 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 20 5.395 12.700 -4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.925 15.263 -4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.031 14.454 -6.054 1.00 0.00 H new ATOM 280 N LYS A 21 7.677 11.541 -3.605 1.00 0.00 N ATOM 281 CA LYS A 21 8.862 10.689 -3.576 1.00 0.00 C ATOM 282 C LYS A 21 8.473 9.216 -3.673 1.00 0.00 C ATOM 283 O LYS A 21 7.977 8.630 -2.711 1.00 0.00 O ATOM 284 CB LYS A 21 9.661 10.934 -2.296 1.00 0.00 C ATOM 285 CG LYS A 21 11.126 10.542 -2.407 1.00 0.00 C ATOM 286 CD LYS A 21 11.890 11.488 -3.320 1.00 0.00 C ATOM 287 CE LYS A 21 12.146 10.865 -4.684 1.00 0.00 C ATOM 288 NZ LYS A 21 13.536 10.345 -4.806 1.00 0.00 N ATOM 0 H LYS A 21 7.037 11.400 -2.824 1.00 0.00 H new ATOM 0 HA LYS A 21 9.482 10.941 -4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.595 11.990 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.205 10.374 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.580 10.545 -1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.203 9.524 -2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.325 12.412 -3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.840 11.754 -2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.439 10.052 -4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.967 11.608 -5.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.669 9.929 -5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.211 11.125 -4.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.700 9.618 -4.081 1.00 0.00 H new ATOM 302 N THR A 22 8.700 8.624 -4.842 1.00 0.00 N ATOM 303 CA THR A 22 8.372 7.220 -5.066 1.00 0.00 C ATOM 304 C THR A 22 9.283 6.309 -4.247 1.00 0.00 C ATOM 305 O THR A 22 10.122 6.782 -3.481 1.00 0.00 O ATOM 306 CB THR A 22 8.490 6.878 -6.550 1.00 0.00 C ATOM 307 OG1 THR A 22 8.203 5.510 -6.776 1.00 0.00 O ATOM 308 CG2 THR A 22 9.862 7.161 -7.123 1.00 0.00 C ATOM 0 H THR A 22 9.110 9.095 -5.649 1.00 0.00 H new ATOM 0 HA THR A 22 7.343 7.058 -4.744 1.00 0.00 H new ATOM 0 HB THR A 22 7.766 7.520 -7.051 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.283 5.313 -7.733 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.877 6.896 -8.180 1.00 0.00 H new ATOM 0 HG22 THR A 22 10.091 8.221 -7.012 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.608 6.571 -6.590 1.00 0.00 H new ATOM 316 N LEU A 23 9.112 5.001 -4.416 1.00 0.00 N ATOM 317 CA LEU A 23 9.920 4.027 -3.692 1.00 0.00 C ATOM 318 C LEU A 23 9.857 2.653 -4.353 1.00 0.00 C ATOM 319 O LEU A 23 10.876 2.116 -4.787 1.00 0.00 O ATOM 320 CB LEU A 23 9.462 3.935 -2.242 1.00 0.00 C ATOM 321 CG LEU A 23 10.515 4.329 -1.204 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.872 5.080 -0.047 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.253 3.098 -0.700 1.00 0.00 C ATOM 0 H LEU A 23 8.422 4.592 -5.047 1.00 0.00 H new ATOM 0 HA LEU A 23 10.956 4.365 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.589 4.574 -2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.142 2.912 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 23 11.237 4.991 -1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.637 5.351 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.391 5.983 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.127 4.444 0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.998 3.397 0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.543 2.411 -0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.748 2.603 -1.536 1.00 0.00 H new ATOM 335 N CYS A 24 8.656 2.086 -4.424 1.00 0.00 N ATOM 336 CA CYS A 24 8.467 0.772 -5.030 1.00 0.00 C ATOM 337 C CYS A 24 8.035 0.893 -6.487 1.00 0.00 C ATOM 338 O CYS A 24 7.615 1.959 -6.936 1.00 0.00 O ATOM 339 CB CYS A 24 7.425 -0.032 -4.251 1.00 0.00 C ATOM 340 SG CYS A 24 5.758 0.708 -4.252 1.00 0.00 S ATOM 0 H CYS A 24 7.801 2.515 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 24 9.424 0.252 -4.994 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.366 -1.035 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.762 -0.140 -3.220 1.00 0.00 H new ATOM 345 N ASN A 25 8.140 -0.211 -7.217 1.00 0.00 N ATOM 346 CA ASN A 25 7.759 -0.243 -8.623 1.00 0.00 C ATOM 347 C ASN A 25 6.603 -1.216 -8.860 1.00 0.00 C ATOM 348 O ASN A 25 5.996 -1.221 -9.931 1.00 0.00 O ATOM 349 CB ASN A 25 8.956 -0.638 -9.488 1.00 0.00 C ATOM 350 CG ASN A 25 9.722 0.565 -10.001 1.00 0.00 C ATOM 351 OD1 ASN A 25 9.146 1.472 -10.601 1.00 0.00 O ATOM 352 ND2 ASN A 25 11.029 0.578 -9.767 1.00 0.00 N ATOM 0 H ASN A 25 8.488 -1.099 -6.856 1.00 0.00 H new ATOM 0 HA ASN A 25 7.428 0.757 -8.903 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.627 -1.271 -8.907 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.609 -1.232 -10.334 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.597 1.362 -10.089 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.465 -0.196 -9.265 1.00 0.00 H new ATOM 359 N SER A 26 6.302 -2.038 -7.854 1.00 0.00 N ATOM 360 CA SER A 26 5.225 -3.010 -7.950 1.00 0.00 C ATOM 361 C SER A 26 5.157 -3.865 -6.689 1.00 0.00 C ATOM 362 O SER A 26 5.967 -3.707 -5.771 1.00 0.00 O ATOM 363 CB SER A 26 5.414 -3.905 -9.179 1.00 0.00 C ATOM 364 OG SER A 26 4.450 -4.943 -9.209 1.00 0.00 O ATOM 0 H SER A 26 6.795 -2.046 -6.961 1.00 0.00 H new ATOM 0 HA SER A 26 4.287 -2.465 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.334 -3.305 -10.085 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.415 -4.335 -9.169 1.00 0.00 H new ATOM 0 HG SER A 26 4.592 -5.498 -10.004 1.00 0.00 H new ATOM 370 N ASP A 27 4.189 -4.774 -6.650 1.00 0.00 N ATOM 371 CA ASP A 27 4.014 -5.658 -5.505 1.00 0.00 C ATOM 372 C ASP A 27 5.326 -6.346 -5.147 1.00 0.00 C ATOM 373 O ASP A 27 5.713 -6.397 -3.979 1.00 0.00 O ATOM 374 CB ASP A 27 2.939 -6.700 -5.801 1.00 0.00 C ATOM 375 CG ASP A 27 2.167 -7.105 -4.562 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.663 -6.852 -3.443 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.065 -7.675 -4.708 1.00 0.00 O ATOM 0 H ASP A 27 3.513 -4.918 -7.400 1.00 0.00 H new ATOM 0 HA ASP A 27 3.698 -5.055 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.246 -6.302 -6.543 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.404 -7.583 -6.240 1.00 0.00 H new ATOM 382 N SER A 28 6.011 -6.864 -6.160 1.00 0.00 N ATOM 383 CA SER A 28 7.287 -7.536 -5.952 1.00 0.00 C ATOM 384 C SER A 28 8.345 -6.546 -5.475 1.00 0.00 C ATOM 385 O SER A 28 9.353 -6.935 -4.884 1.00 0.00 O ATOM 386 CB SER A 28 7.748 -8.214 -7.245 1.00 0.00 C ATOM 387 OG SER A 28 7.282 -9.550 -7.315 1.00 0.00 O ATOM 0 H SER A 28 5.704 -6.831 -7.132 1.00 0.00 H new ATOM 0 HA SER A 28 7.151 -8.297 -5.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.382 -7.652 -8.104 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.837 -8.202 -7.297 1.00 0.00 H new ATOM 0 HG SER A 28 7.588 -9.960 -8.151 1.00 0.00 H new ATOM 393 N GLY A 29 8.108 -5.261 -5.733 1.00 0.00 N ATOM 394 CA GLY A 29 9.046 -4.235 -5.321 1.00 0.00 C ATOM 395 C GLY A 29 9.036 -4.012 -3.827 1.00 0.00 C ATOM 396 O GLY A 29 10.087 -3.910 -3.194 1.00 0.00 O ATOM 0 H GLY A 29 7.282 -4.914 -6.221 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.050 -4.517 -5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.803 -3.300 -5.827 1.00 0.00 H new ATOM 400 N CYS A 30 7.841 -3.938 -3.264 1.00 0.00 N ATOM 401 CA CYS A 30 7.683 -3.727 -1.829 1.00 0.00 C ATOM 402 C CYS A 30 8.095 -4.962 -1.049 1.00 0.00 C ATOM 403 O CYS A 30 7.790 -6.089 -1.441 1.00 0.00 O ATOM 404 CB CYS A 30 6.245 -3.344 -1.498 1.00 0.00 C ATOM 405 SG CYS A 30 5.837 -1.605 -1.853 1.00 0.00 S ATOM 0 H CYS A 30 6.963 -4.021 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 30 8.337 -2.906 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.570 -3.987 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.062 -3.540 -0.442 1.00 0.00 H new ATOM 410 N PRO A 31 8.819 -4.766 0.065 1.00 0.00 N ATOM 411 CA PRO A 31 9.292 -5.867 0.882 1.00 0.00 C ATOM 412 C PRO A 31 8.268 -6.338 1.911 1.00 0.00 C ATOM 413 O PRO A 31 7.108 -5.929 1.887 1.00 0.00 O ATOM 414 CB PRO A 31 10.512 -5.267 1.574 1.00 0.00 C ATOM 415 CG PRO A 31 10.174 -3.824 1.740 1.00 0.00 C ATOM 416 CD PRO A 31 9.255 -3.461 0.598 1.00 0.00 C ATOM 0 HA PRO A 31 9.500 -6.756 0.287 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.698 -5.745 2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.413 -5.397 0.974 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.688 -3.648 2.699 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.075 -3.211 1.722 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.408 -2.866 0.940 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.772 -2.873 -0.160 1.00 0.00 H new ATOM 424 N ASN A 32 8.718 -7.203 2.817 1.00 0.00 N ATOM 425 CA ASN A 32 7.867 -7.746 3.870 1.00 0.00 C ATOM 426 C ASN A 32 6.588 -8.353 3.293 1.00 0.00 C ATOM 427 O ASN A 32 6.552 -9.538 2.960 1.00 0.00 O ATOM 428 CB ASN A 32 7.534 -6.658 4.893 1.00 0.00 C ATOM 429 CG ASN A 32 8.745 -6.237 5.703 1.00 0.00 C ATOM 430 OD1 ASN A 32 9.087 -6.867 6.703 1.00 0.00 O ATOM 431 ND2 ASN A 32 9.401 -5.166 5.271 1.00 0.00 N ATOM 0 H ASN A 32 9.679 -7.545 2.841 1.00 0.00 H new ATOM 0 HA ASN A 32 8.415 -8.544 4.371 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.126 -5.789 4.376 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.758 -7.022 5.567 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.225 -4.835 5.774 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.081 -4.674 4.436 1.00 0.00 H new ATOM 438 N VAL A 33 5.543 -7.541 3.173 1.00 0.00 N ATOM 439 CA VAL A 33 4.272 -8.006 2.635 1.00 0.00 C ATOM 440 C VAL A 33 3.411 -6.828 2.189 1.00 0.00 C ATOM 441 O VAL A 33 2.185 -6.922 2.140 1.00 0.00 O ATOM 442 CB VAL A 33 3.498 -8.846 3.671 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.120 -8.001 4.878 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.264 -9.474 3.041 1.00 0.00 C ATOM 0 H VAL A 33 5.552 -6.557 3.442 1.00 0.00 H new ATOM 0 HA VAL A 33 4.495 -8.635 1.773 1.00 0.00 H new ATOM 0 HB VAL A 33 4.150 -9.650 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.575 -8.615 5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.024 -7.611 5.347 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.490 -7.171 4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.733 -10.062 3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.608 -8.689 2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.565 -10.121 2.218 1.00 0.00 H new ATOM 454 N GLN A 34 4.065 -5.715 1.873 1.00 0.00 N ATOM 455 CA GLN A 34 3.368 -4.514 1.440 1.00 0.00 C ATOM 456 C GLN A 34 3.220 -4.475 -0.077 1.00 0.00 C ATOM 457 O GLN A 34 4.094 -4.941 -0.808 1.00 0.00 O ATOM 458 CB GLN A 34 4.112 -3.289 1.936 1.00 0.00 C ATOM 459 CG GLN A 34 4.025 -3.146 3.440 1.00 0.00 C ATOM 460 CD GLN A 34 4.288 -1.734 3.910 1.00 0.00 C ATOM 461 OE1 GLN A 34 3.607 -1.226 4.801 1.00 0.00 O ATOM 462 NE2 GLN A 34 5.281 -1.095 3.314 1.00 0.00 N ATOM 0 H GLN A 34 5.080 -5.622 1.910 1.00 0.00 H new ATOM 0 HA GLN A 34 2.365 -4.523 1.866 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.158 -3.354 1.638 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.700 -2.398 1.462 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.035 -3.456 3.773 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.744 -3.819 3.907 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.818 -1.558 2.580 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.510 -0.140 3.588 1.00 0.00 H new ATOM 471 N LYS A 35 2.107 -3.920 -0.544 1.00 0.00 N ATOM 472 CA LYS A 35 1.839 -3.821 -1.965 1.00 0.00 C ATOM 473 C LYS A 35 2.398 -2.515 -2.519 1.00 0.00 C ATOM 474 O LYS A 35 2.917 -1.693 -1.771 1.00 0.00 O ATOM 475 CB LYS A 35 0.334 -3.895 -2.206 1.00 0.00 C ATOM 476 CG LYS A 35 -0.146 -5.264 -2.652 1.00 0.00 C ATOM 477 CD LYS A 35 -0.139 -6.254 -1.499 1.00 0.00 C ATOM 478 CE LYS A 35 -0.635 -7.621 -1.934 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.093 -8.707 -1.070 1.00 0.00 N ATOM 0 H LYS A 35 1.374 -3.531 0.049 1.00 0.00 H new ATOM 0 HA LYS A 35 2.326 -4.650 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.186 -3.619 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.059 -3.159 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.154 -5.184 -3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.493 -5.632 -3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.872 -6.343 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.768 -5.878 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.724 -7.640 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.344 -7.801 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.061 -9.562 -1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.810 -8.402 -0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.771 -8.917 -0.310 1.00 0.00 H new ATOM 493 N CYS A 36 2.290 -2.330 -3.828 1.00 0.00 N ATOM 494 CA CYS A 36 2.789 -1.117 -4.467 1.00 0.00 C ATOM 495 C CYS A 36 1.679 -0.415 -5.241 1.00 0.00 C ATOM 496 O CYS A 36 1.304 -0.842 -6.334 1.00 0.00 O ATOM 497 CB CYS A 36 3.953 -1.451 -5.403 1.00 0.00 C ATOM 498 SG CYS A 36 4.908 0.000 -5.956 1.00 0.00 S ATOM 0 H CYS A 36 1.863 -3.001 -4.467 1.00 0.00 H new ATOM 0 HA CYS A 36 3.143 -0.443 -3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.626 -2.143 -4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.563 -1.970 -6.278 1.00 0.00 H new ATOM 503 N CYS A 37 1.154 0.663 -4.667 1.00 0.00 N ATOM 504 CA CYS A 37 0.084 1.423 -5.301 1.00 0.00 C ATOM 505 C CYS A 37 0.389 2.917 -5.280 1.00 0.00 C ATOM 506 O CYS A 37 1.468 3.336 -4.862 1.00 0.00 O ATOM 507 CB CYS A 37 -1.248 1.148 -4.600 1.00 0.00 C ATOM 508 SG CYS A 37 -2.677 1.051 -5.727 1.00 0.00 S ATOM 0 H CYS A 37 1.453 1.030 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 37 0.011 1.104 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.169 0.211 -4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.430 1.934 -3.867 1.00 0.00 H new ATOM 513 N LYS A 38 -0.570 3.713 -5.738 1.00 0.00 N ATOM 514 CA LYS A 38 -0.414 5.158 -5.780 1.00 0.00 C ATOM 515 C LYS A 38 -0.998 5.804 -4.526 1.00 0.00 C ATOM 516 O LYS A 38 -1.219 5.135 -3.517 1.00 0.00 O ATOM 517 CB LYS A 38 -1.096 5.720 -7.030 1.00 0.00 C ATOM 518 CG LYS A 38 -0.330 6.861 -7.684 1.00 0.00 C ATOM 519 CD LYS A 38 -0.188 6.654 -9.184 1.00 0.00 C ATOM 520 CE LYS A 38 -1.236 7.439 -9.954 1.00 0.00 C ATOM 521 NZ LYS A 38 -2.614 7.162 -9.461 1.00 0.00 N ATOM 0 H LYS A 38 -1.468 3.378 -6.087 1.00 0.00 H new ATOM 0 HA LYS A 38 0.650 5.390 -5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.224 4.917 -7.756 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.093 6.070 -6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.846 7.802 -7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.659 6.942 -7.232 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.807 6.963 -9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.282 5.593 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.027 8.505 -9.867 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.172 7.187 -11.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.307 7.536 -10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.747 6.135 -9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.751 7.621 -8.538 1.00 0.00 H new ATOM 535 N ASN A 39 -1.244 7.106 -4.601 1.00 0.00 N ATOM 536 CA ASN A 39 -1.802 7.853 -3.478 1.00 0.00 C ATOM 537 C ASN A 39 -1.991 9.322 -3.846 1.00 0.00 C ATOM 538 O ASN A 39 -2.980 9.946 -3.463 1.00 0.00 O ATOM 539 CB ASN A 39 -0.891 7.736 -2.254 1.00 0.00 C ATOM 540 CG ASN A 39 -1.469 8.428 -1.035 1.00 0.00 C ATOM 541 OD1 ASN A 39 -1.936 9.565 -1.114 1.00 0.00 O ATOM 542 ND2 ASN A 39 -1.439 7.745 0.104 1.00 0.00 N ATOM 0 H ASN A 39 -1.065 7.670 -5.432 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.776 7.426 -3.238 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.726 6.683 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.082 8.168 -2.486 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.812 8.160 0.958 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.043 6.805 0.125 1.00 0.00 H new ATOM 549 N GLY A 40 -1.034 9.866 -4.591 1.00 0.00 N ATOM 550 CA GLY A 40 -1.111 11.258 -5.000 1.00 0.00 C ATOM 551 C GLY A 40 0.132 11.711 -5.742 1.00 0.00 C ATOM 552 O GLY A 40 1.113 10.973 -5.829 1.00 0.00 O ATOM 0 H GLY A 40 -0.206 9.368 -4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.984 11.399 -5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.255 11.885 -4.120 1.00 0.00 H new ATOM 556 N CYS A 41 0.090 12.929 -6.276 1.00 0.00 N ATOM 557 CA CYS A 41 1.220 13.483 -7.014 1.00 0.00 C ATOM 558 C CYS A 41 1.534 12.635 -8.246 1.00 0.00 C ATOM 559 O CYS A 41 1.138 12.975 -9.361 1.00 0.00 O ATOM 560 CB CYS A 41 2.447 13.579 -6.102 1.00 0.00 C ATOM 561 SG CYS A 41 3.990 14.048 -6.956 1.00 0.00 S ATOM 0 H CYS A 41 -0.716 13.551 -6.211 1.00 0.00 H new ATOM 0 HA CYS A 41 0.954 14.484 -7.353 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.245 14.308 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.596 12.617 -5.612 1.00 0.00 H new ATOM 566 N GLY A 42 2.246 11.532 -8.038 1.00 0.00 N ATOM 567 CA GLY A 42 2.599 10.657 -9.140 1.00 0.00 C ATOM 568 C GLY A 42 3.776 9.759 -8.811 1.00 0.00 C ATOM 569 O GLY A 42 4.909 10.044 -9.195 1.00 0.00 O ATOM 0 H GLY A 42 2.585 11.229 -7.125 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.738 10.042 -9.402 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.839 11.259 -10.016 1.00 0.00 H new ATOM 573 N PHE A 43 3.506 8.672 -8.094 1.00 0.00 N ATOM 574 CA PHE A 43 4.553 7.732 -7.712 1.00 0.00 C ATOM 575 C PHE A 43 3.957 6.401 -7.264 1.00 0.00 C ATOM 576 O PHE A 43 2.746 6.196 -7.339 1.00 0.00 O ATOM 577 CB PHE A 43 5.414 8.324 -6.592 1.00 0.00 C ATOM 578 CG PHE A 43 4.630 8.985 -5.485 1.00 0.00 C ATOM 579 CD1 PHE A 43 3.291 8.686 -5.270 1.00 0.00 C ATOM 580 CD2 PHE A 43 5.244 9.908 -4.654 1.00 0.00 C ATOM 581 CE1 PHE A 43 2.586 9.296 -4.251 1.00 0.00 C ATOM 582 CE2 PHE A 43 4.543 10.519 -3.632 1.00 0.00 C ATOM 583 CZ PHE A 43 3.211 10.213 -3.430 1.00 0.00 C ATOM 0 H PHE A 43 2.573 8.421 -7.767 1.00 0.00 H new ATOM 0 HA PHE A 43 5.179 7.550 -8.586 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.026 7.531 -6.163 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.097 9.056 -7.024 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.795 7.968 -5.907 1.00 0.00 H new ATOM 0 HD2 PHE A 43 6.285 10.153 -4.807 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.545 9.055 -4.096 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.036 11.235 -2.992 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.661 10.690 -2.632 1.00 0.00 H new ATOM 593 N MET A 44 4.815 5.501 -6.796 1.00 0.00 N ATOM 594 CA MET A 44 4.371 4.193 -6.333 1.00 0.00 C ATOM 595 C MET A 44 5.003 3.854 -4.986 1.00 0.00 C ATOM 596 O MET A 44 6.183 3.515 -4.912 1.00 0.00 O ATOM 597 CB MET A 44 4.717 3.117 -7.365 1.00 0.00 C ATOM 598 CG MET A 44 3.515 2.315 -7.835 1.00 0.00 C ATOM 599 SD MET A 44 3.909 1.207 -9.202 1.00 0.00 S ATOM 600 CE MET A 44 2.529 1.519 -10.301 1.00 0.00 C ATOM 0 H MET A 44 5.821 5.654 -6.728 1.00 0.00 H new ATOM 0 HA MET A 44 3.289 4.224 -6.208 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.187 3.590 -8.227 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.452 2.436 -6.935 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.124 1.732 -7.001 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.725 2.999 -8.144 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.630 0.905 -11.196 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.597 1.271 -9.794 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.519 2.572 -10.583 1.00 0.00 H new ATOM 610 N THR A 45 4.209 3.949 -3.923 1.00 0.00 N ATOM 611 CA THR A 45 4.691 3.652 -2.579 1.00 0.00 C ATOM 612 C THR A 45 4.116 2.332 -2.077 1.00 0.00 C ATOM 613 O THR A 45 3.292 1.708 -2.749 1.00 0.00 O ATOM 614 CB THR A 45 4.316 4.782 -1.618 1.00 0.00 C ATOM 615 OG1 THR A 45 4.135 5.999 -2.322 1.00 0.00 O ATOM 616 CG2 THR A 45 5.352 5.024 -0.543 1.00 0.00 C ATOM 0 H THR A 45 3.229 4.229 -3.967 1.00 0.00 H new ATOM 0 HA THR A 45 5.777 3.565 -2.620 1.00 0.00 H new ATOM 0 HB THR A 45 3.391 4.459 -1.141 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.894 6.709 -1.691 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.023 5.838 0.103 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.479 4.118 0.050 1.00 0.00 H new ATOM 0 HG23 THR A 45 6.302 5.290 -1.007 1.00 0.00 H new ATOM 624 N CYS A 46 4.553 1.908 -0.895 1.00 0.00 N ATOM 625 CA CYS A 46 4.078 0.663 -0.313 1.00 0.00 C ATOM 626 C CYS A 46 2.787 0.886 0.463 1.00 0.00 C ATOM 627 O CYS A 46 2.577 1.945 1.054 1.00 0.00 O ATOM 628 CB CYS A 46 5.140 0.049 0.599 1.00 0.00 C ATOM 629 SG CYS A 46 6.609 -0.582 -0.278 1.00 0.00 S ATOM 0 H CYS A 46 5.234 2.409 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 46 3.877 -0.031 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.458 0.799 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.690 -0.768 1.163 1.00 0.00 H new ATOM 634 N THR A 47 1.924 -0.120 0.448 1.00 0.00 N ATOM 635 CA THR A 47 0.644 -0.045 1.141 1.00 0.00 C ATOM 636 C THR A 47 0.299 -1.372 1.809 1.00 0.00 C ATOM 637 O THR A 47 1.003 -2.367 1.635 1.00 0.00 O ATOM 638 CB THR A 47 -0.457 0.345 0.155 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.695 0.527 0.825 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.670 -0.679 -0.941 1.00 0.00 C ATOM 0 H THR A 47 2.087 -1.002 -0.038 1.00 0.00 H new ATOM 0 HA THR A 47 0.722 0.715 1.919 1.00 0.00 H new ATOM 0 HB THR A 47 -0.118 1.275 -0.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.008 1.446 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.465 -0.340 -1.606 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.252 -0.800 -1.510 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.951 -1.634 -0.497 1.00 0.00 H new ATOM 648 N THR A 48 -0.794 -1.381 2.565 1.00 0.00 N ATOM 649 CA THR A 48 -1.240 -2.587 3.251 1.00 0.00 C ATOM 650 C THR A 48 -2.138 -3.423 2.338 1.00 0.00 C ATOM 651 O THR A 48 -3.152 -2.934 1.838 1.00 0.00 O ATOM 652 CB THR A 48 -1.993 -2.222 4.527 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.245 -1.305 5.306 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.308 -3.416 5.401 1.00 0.00 C ATOM 0 H THR A 48 -1.387 -0.566 2.718 1.00 0.00 H new ATOM 0 HA THR A 48 -0.362 -3.177 3.513 1.00 0.00 H new ATOM 0 HB THR A 48 -2.932 -1.782 4.191 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.745 -1.082 6.119 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.844 -3.085 6.291 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.928 -4.120 4.846 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.380 -3.905 5.697 1.00 0.00 H new ATOM 662 N PRO A 49 -1.779 -4.698 2.102 1.00 0.00 N ATOM 663 CA PRO A 49 -2.564 -5.591 1.240 1.00 0.00 C ATOM 664 C PRO A 49 -4.029 -5.664 1.654 1.00 0.00 C ATOM 665 O PRO A 49 -4.346 -5.732 2.842 1.00 0.00 O ATOM 666 CB PRO A 49 -1.890 -6.953 1.425 1.00 0.00 C ATOM 667 CG PRO A 49 -0.497 -6.634 1.842 1.00 0.00 C ATOM 668 CD PRO A 49 -0.586 -5.371 2.650 1.00 0.00 C ATOM 0 HA PRO A 49 -2.578 -5.243 0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.403 -7.549 2.180 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.904 -7.530 0.500 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -0.071 -7.445 2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.149 -6.498 0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.696 -5.581 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.308 -4.758 2.538 1.00 0.00 H new ATOM 676 N VAL A 50 -4.919 -5.651 0.667 1.00 0.00 N ATOM 677 CA VAL A 50 -6.353 -5.718 0.930 1.00 0.00 C ATOM 678 C VAL A 50 -6.996 -6.895 0.199 1.00 0.00 C ATOM 679 O VAL A 50 -6.682 -7.160 -0.962 1.00 0.00 O ATOM 680 CB VAL A 50 -7.065 -4.426 0.510 1.00 0.00 C ATOM 681 CG1 VAL A 50 -8.474 -4.382 1.082 1.00 0.00 C ATOM 682 CG2 VAL A 50 -6.266 -3.204 0.938 1.00 0.00 C ATOM 0 H VAL A 50 -4.673 -5.595 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.465 -5.854 2.006 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.139 -4.414 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.963 -3.458 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -9.043 -5.235 0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.426 -4.421 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.791 -2.300 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -6.152 -3.205 2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.282 -3.230 0.470 1.00 0.00 H new ATOM 692 N PRO A 51 -7.912 -7.620 0.868 1.00 0.00 N ATOM 693 CA PRO A 51 -8.596 -8.770 0.269 1.00 0.00 C ATOM 694 C PRO A 51 -9.232 -8.428 -1.074 1.00 0.00 C ATOM 695 O PRO A 51 -9.774 -9.347 -1.723 1.00 0.00 O ATOM 696 CB PRO A 51 -9.676 -9.119 1.296 1.00 0.00 C ATOM 697 CG PRO A 51 -9.147 -8.608 2.591 1.00 0.00 C ATOM 698 CD PRO A 51 -8.351 -7.377 2.255 1.00 0.00 C ATOM 699 OXT PRO A 51 -9.184 -7.243 -1.467 1.00 1.00 O ATOM 0 HA PRO A 51 -7.908 -9.589 0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.627 -8.650 1.045 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.851 -10.194 1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.959 -8.372 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.522 -9.356 3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.956 -6.474 2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.503 -7.251 2.928 1.00 0.00 H new TER 707 PRO A 51