USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 LYS N :NH3+ -126:sc=-0.00821 (180deg=-0.26) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -92:sc= 0.907 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.52! C(o=-2.5!,f=-6.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0186 F(o=-1,f=-0.019) USER MOD Single : A 20 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.33! C(o=-2.3!,f=-4.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.118) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -102:sc= 0.732 USER MOD Single : A 41 THR OG1 : rot -52:sc= 0.283 USER MOD Single : A 43 SER OG : rot 176:sc= -1.96 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= 0.789 F(o=-1.1,f=0.79) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.053 14.774 -2.720 1.00 0.00 N ATOM 2 CA LYS A 1 -3.389 13.347 -2.994 1.00 0.00 C ATOM 3 C LYS A 1 -2.282 12.692 -3.827 1.00 0.00 C ATOM 4 O LYS A 1 -1.760 13.278 -4.753 1.00 0.00 O ATOM 5 CB LYS A 1 -4.704 13.393 -3.779 1.00 0.00 C ATOM 6 CG LYS A 1 -4.430 13.795 -5.230 1.00 0.00 C ATOM 7 CD LYS A 1 -5.749 13.846 -6.003 1.00 0.00 C ATOM 8 CE LYS A 1 -5.488 14.335 -7.429 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.863 13.190 -8.305 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.093 14.950 -1.696 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.095 14.978 -3.069 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.737 15.391 -3.204 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.483 12.761 -2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.190 12.418 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.388 14.105 -3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.939 14.768 -5.263 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.751 13.080 -5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.208 12.858 -6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.451 14.513 -5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.084 15.219 -7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.442 14.611 -7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.711 13.450 -9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.275 12.365 -8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.865 12.954 -8.158 1.00 0.00 H new ATOM 25 N ILE A 2 -1.923 11.480 -3.504 1.00 0.00 N ATOM 26 CA ILE A 2 -0.853 10.790 -4.278 1.00 0.00 C ATOM 27 C ILE A 2 -1.306 9.380 -4.661 1.00 0.00 C ATOM 28 O ILE A 2 -2.221 8.831 -4.081 1.00 0.00 O ATOM 29 CB ILE A 2 0.349 10.732 -3.336 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.591 10.303 -4.120 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.078 9.723 -2.218 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.813 10.340 -3.201 1.00 0.00 C ATOM 0 H ILE A 2 -2.324 10.938 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.614 11.310 -5.206 1.00 0.00 H new ATOM 0 HB ILE A 2 0.515 11.718 -2.901 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.453 9.298 -4.519 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.743 10.966 -4.972 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.937 9.683 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.806 10.029 -1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.090 8.737 -2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.698 10.034 -3.760 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.954 11.353 -2.824 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.659 9.659 -2.364 1.00 0.00 H new ATOM 44 N ASP A 3 -0.671 8.793 -5.635 1.00 0.00 N ATOM 45 CA ASP A 3 -1.063 7.419 -6.059 1.00 0.00 C ATOM 46 C ASP A 3 0.161 6.503 -6.072 1.00 0.00 C ATOM 47 O ASP A 3 1.265 6.930 -6.346 1.00 0.00 O ATOM 48 CB ASP A 3 -1.622 7.584 -7.473 1.00 0.00 C ATOM 49 CG ASP A 3 -3.007 8.228 -7.401 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.404 8.616 -6.313 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.649 8.323 -8.433 1.00 0.00 O ATOM 0 H ASP A 3 0.103 9.204 -6.157 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.791 6.970 -5.383 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.952 8.202 -8.071 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.685 6.614 -7.966 1.00 0.00 H new ATOM 56 N GLY A 4 -0.025 5.246 -5.778 1.00 0.00 N ATOM 57 CA GLY A 4 1.133 4.307 -5.777 1.00 0.00 C ATOM 58 C GLY A 4 0.758 3.021 -5.040 1.00 0.00 C ATOM 59 O GLY A 4 -0.347 2.870 -4.557 1.00 0.00 O ATOM 0 H GLY A 4 -0.925 4.829 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.427 4.077 -6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.992 4.775 -5.296 1.00 0.00 H new ATOM 63 N TYR A 5 1.671 2.092 -4.950 1.00 0.00 N ATOM 64 CA TYR A 5 1.368 0.814 -4.245 1.00 0.00 C ATOM 65 C TYR A 5 1.906 0.859 -2.812 1.00 0.00 C ATOM 66 O TYR A 5 3.102 0.832 -2.596 1.00 0.00 O ATOM 67 CB TYR A 5 2.089 -0.266 -5.052 1.00 0.00 C ATOM 68 CG TYR A 5 1.416 -0.421 -6.394 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.513 0.598 -7.349 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.693 -1.585 -6.683 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.887 0.454 -8.593 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.066 -1.730 -7.926 1.00 0.00 C ATOM 73 CZ TYR A 5 0.164 -0.710 -8.882 1.00 0.00 C ATOM 74 OH TYR A 5 -0.453 -0.851 -10.107 1.00 0.00 O ATOM 0 H TYR A 5 2.613 2.163 -5.334 1.00 0.00 H new ATOM 0 HA TYR A 5 0.297 0.626 -4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.136 0.004 -5.187 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.070 -1.213 -4.512 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.071 1.495 -7.126 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.619 -2.371 -5.946 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.962 1.240 -9.330 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.493 -2.627 -8.148 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.377 -0.529 -10.047 1.00 0.00 H new ATOM 84 N PRO A 6 0.998 0.927 -1.878 1.00 0.00 N ATOM 85 CA PRO A 6 1.379 0.977 -0.446 1.00 0.00 C ATOM 86 C PRO A 6 1.839 -0.404 0.038 1.00 0.00 C ATOM 87 O PRO A 6 1.174 -1.399 -0.172 1.00 0.00 O ATOM 88 CB PRO A 6 0.088 1.391 0.252 1.00 0.00 C ATOM 89 CG PRO A 6 -1.011 0.952 -0.665 1.00 0.00 C ATOM 90 CD PRO A 6 -0.457 0.968 -2.067 1.00 0.00 C ATOM 0 HA PRO A 6 2.206 1.659 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.001 0.916 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.057 2.468 0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.357 -0.047 -0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.869 1.619 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.808 0.113 -2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.764 1.864 -2.607 1.00 0.00 H new ATOM 98 N VAL A 7 2.970 -0.470 0.689 1.00 0.00 N ATOM 99 CA VAL A 7 3.473 -1.781 1.196 1.00 0.00 C ATOM 100 C VAL A 7 3.612 -1.728 2.720 1.00 0.00 C ATOM 101 O VAL A 7 3.141 -0.812 3.364 1.00 0.00 O ATOM 102 CB VAL A 7 4.845 -1.961 0.545 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.669 -2.199 -0.956 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.682 -0.699 0.766 1.00 0.00 C ATOM 0 H VAL A 7 3.569 0.330 0.892 1.00 0.00 H new ATOM 0 HA VAL A 7 2.799 -2.604 0.958 1.00 0.00 H new ATOM 0 HB VAL A 7 5.351 -2.817 0.992 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.646 -2.327 -1.421 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.071 -3.096 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.164 -1.343 -1.403 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.660 -0.826 0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.176 0.156 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.806 -0.528 1.835 1.00 0.00 H new ATOM 114 N ASP A 8 4.257 -2.701 3.298 1.00 0.00 N ATOM 115 CA ASP A 8 4.431 -2.702 4.779 1.00 0.00 C ATOM 116 C ASP A 8 5.332 -1.542 5.204 1.00 0.00 C ATOM 117 O ASP A 8 5.757 -0.744 4.392 1.00 0.00 O ATOM 118 CB ASP A 8 5.102 -4.036 5.100 1.00 0.00 C ATOM 119 CG ASP A 8 4.377 -4.705 6.269 1.00 0.00 C ATOM 120 OD1 ASP A 8 3.292 -4.259 6.601 1.00 0.00 O ATOM 121 OD2 ASP A 8 4.921 -5.652 6.812 1.00 0.00 O ATOM 0 H ASP A 8 4.671 -3.496 2.811 1.00 0.00 H new ATOM 0 HA ASP A 8 3.483 -2.583 5.304 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.080 -4.686 4.225 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.150 -3.876 5.352 1.00 0.00 H new ATOM 126 N TYR A 9 5.631 -1.446 6.469 1.00 0.00 N ATOM 127 CA TYR A 9 6.510 -0.341 6.945 1.00 0.00 C ATOM 128 C TYR A 9 7.974 -0.676 6.650 1.00 0.00 C ATOM 129 O TYR A 9 8.860 0.129 6.863 1.00 0.00 O ATOM 130 CB TYR A 9 6.274 -0.270 8.455 1.00 0.00 C ATOM 131 CG TYR A 9 5.552 1.011 8.800 1.00 0.00 C ATOM 132 CD1 TYR A 9 5.866 2.201 8.128 1.00 0.00 C ATOM 133 CD2 TYR A 9 4.567 1.011 9.795 1.00 0.00 C ATOM 134 CE1 TYR A 9 5.195 3.386 8.453 1.00 0.00 C ATOM 135 CE2 TYR A 9 3.898 2.196 10.120 1.00 0.00 C ATOM 136 CZ TYR A 9 4.211 3.383 9.448 1.00 0.00 C ATOM 137 OH TYR A 9 3.550 4.553 9.768 1.00 0.00 O ATOM 0 H TYR A 9 5.305 -2.085 7.194 1.00 0.00 H new ATOM 0 HA TYR A 9 6.290 0.606 6.453 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.687 -1.128 8.781 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.226 -0.315 8.984 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.625 2.203 7.360 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.323 0.095 10.312 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.437 4.303 7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.140 2.195 10.889 1.00 0.00 H new ATOM 0 HH TYR A 9 2.898 4.377 10.478 1.00 0.00 H new ATOM 147 N TRP A 10 8.236 -1.861 6.167 1.00 0.00 N ATOM 148 CA TRP A 10 9.644 -2.245 5.866 1.00 0.00 C ATOM 149 C TRP A 10 9.722 -2.999 4.534 1.00 0.00 C ATOM 150 O TRP A 10 10.771 -3.458 4.133 1.00 0.00 O ATOM 151 CB TRP A 10 10.065 -3.153 7.022 1.00 0.00 C ATOM 152 CG TRP A 10 9.622 -2.552 8.319 1.00 0.00 C ATOM 153 CD1 TRP A 10 10.322 -1.644 9.037 1.00 0.00 C ATOM 154 CD2 TRP A 10 8.392 -2.797 9.056 1.00 0.00 C ATOM 155 NE1 TRP A 10 9.598 -1.318 10.170 1.00 0.00 N ATOM 156 CE2 TRP A 10 8.401 -2.004 10.226 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.280 -3.625 8.823 1.00 0.00 C ATOM 158 CZ2 TRP A 10 7.343 -2.031 11.136 1.00 0.00 C ATOM 159 CZ3 TRP A 10 6.213 -3.655 9.735 1.00 0.00 C ATOM 160 CH2 TRP A 10 6.244 -2.859 10.889 1.00 0.00 C ATOM 0 H TRP A 10 7.538 -2.577 5.969 1.00 0.00 H new ATOM 0 HA TRP A 10 10.294 -1.375 5.773 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.625 -4.143 6.899 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.147 -3.283 7.020 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.287 -1.240 8.770 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.910 -0.653 10.877 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.246 -4.242 7.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 7.373 -1.417 12.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.364 -4.295 9.547 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.420 -2.886 11.586 1.00 0.00 H new ATOM 171 N ASN A 11 8.617 -3.128 3.846 1.00 0.00 N ATOM 172 CA ASN A 11 8.623 -3.847 2.537 1.00 0.00 C ATOM 173 C ASN A 11 9.094 -5.289 2.720 1.00 0.00 C ATOM 174 O ASN A 11 9.399 -5.976 1.765 1.00 0.00 O ATOM 175 CB ASN A 11 9.625 -3.082 1.678 1.00 0.00 C ATOM 176 CG ASN A 11 9.279 -1.592 1.691 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.404 -1.165 2.420 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.933 -0.777 0.910 1.00 0.00 N ATOM 0 H ASN A 11 7.709 -2.765 4.135 1.00 0.00 H new ATOM 0 HA ASN A 11 7.630 -3.887 2.089 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.635 -3.234 2.057 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.607 -3.461 0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.711 0.218 0.911 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.667 -1.135 0.299 1.00 0.00 H new ATOM 185 N CYS A 12 9.176 -5.751 3.934 1.00 0.00 N ATOM 186 CA CYS A 12 9.652 -7.143 4.161 1.00 0.00 C ATOM 187 C CYS A 12 8.550 -8.160 3.860 1.00 0.00 C ATOM 188 O CYS A 12 8.684 -8.987 2.981 1.00 0.00 O ATOM 189 CB CYS A 12 10.049 -7.193 5.635 1.00 0.00 C ATOM 190 SG CYS A 12 11.263 -8.515 5.887 1.00 0.00 S ATOM 0 H CYS A 12 8.935 -5.228 4.776 1.00 0.00 H new ATOM 0 HA CYS A 12 10.484 -7.396 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.469 -6.235 5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.169 -7.369 6.254 1.00 0.00 H new ATOM 195 N LYS A 13 7.472 -8.122 4.587 1.00 0.00 N ATOM 196 CA LYS A 13 6.385 -9.111 4.336 1.00 0.00 C ATOM 197 C LYS A 13 5.008 -8.442 4.358 1.00 0.00 C ATOM 198 O LYS A 13 4.432 -8.218 5.404 1.00 0.00 O ATOM 199 CB LYS A 13 6.506 -10.120 5.478 1.00 0.00 C ATOM 200 CG LYS A 13 5.385 -11.150 5.366 1.00 0.00 C ATOM 201 CD LYS A 13 4.322 -10.861 6.426 1.00 0.00 C ATOM 202 CE LYS A 13 3.824 -12.181 7.017 1.00 0.00 C ATOM 203 NZ LYS A 13 2.486 -11.867 7.595 1.00 0.00 N ATOM 0 H LYS A 13 7.294 -7.456 5.339 1.00 0.00 H new ATOM 0 HA LYS A 13 6.481 -9.576 3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.476 -10.616 5.438 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.449 -9.607 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.941 -11.114 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.785 -12.155 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.738 -10.231 7.212 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.491 -10.311 5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.751 -12.953 6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.506 -12.553 7.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.081 -12.726 8.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.587 -11.134 8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.855 -11.522 6.843 1.00 0.00 H new ATOM 217 N ARG A 14 4.468 -8.140 3.205 1.00 0.00 N ATOM 218 CA ARG A 14 3.118 -7.504 3.148 1.00 0.00 C ATOM 219 C ARG A 14 2.837 -6.983 1.734 1.00 0.00 C ATOM 220 O ARG A 14 2.283 -7.687 0.916 1.00 0.00 O ATOM 221 CB ARG A 14 3.158 -6.361 4.161 1.00 0.00 C ATOM 222 CG ARG A 14 2.208 -6.680 5.316 1.00 0.00 C ATOM 223 CD ARG A 14 0.802 -6.186 4.968 1.00 0.00 C ATOM 224 NE ARG A 14 0.121 -6.013 6.280 1.00 0.00 N ATOM 225 CZ ARG A 14 0.077 -7.004 7.127 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.360 -8.172 6.743 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.473 -6.826 8.358 1.00 0.00 N ATOM 0 H ARG A 14 4.905 -8.307 2.299 1.00 0.00 H new ATOM 0 HA ARG A 14 2.322 -8.210 3.384 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.173 -6.226 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.868 -5.425 3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.192 -7.754 5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.557 -6.202 6.231 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.839 -5.247 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.275 -6.905 4.341 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.311 -5.120 6.517 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.667 -8.310 5.780 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.394 -8.947 7.406 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.816 -5.913 8.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.439 -7.600 9.022 1.00 0.00 H new ATOM 241 N ILE A 15 3.213 -5.763 1.435 1.00 0.00 N ATOM 242 CA ILE A 15 2.957 -5.218 0.067 1.00 0.00 C ATOM 243 C ILE A 15 1.464 -5.316 -0.268 1.00 0.00 C ATOM 244 O ILE A 15 0.718 -4.366 -0.135 1.00 0.00 O ATOM 245 CB ILE A 15 3.782 -6.105 -0.866 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.255 -5.700 -0.785 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.289 -5.936 -2.302 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.130 -6.955 -0.803 1.00 0.00 C ATOM 0 H ILE A 15 3.684 -5.125 2.076 1.00 0.00 H new ATOM 0 HA ILE A 15 3.231 -4.167 -0.023 1.00 0.00 H new ATOM 0 HB ILE A 15 3.672 -7.147 -0.564 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.512 -5.052 -1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.437 -5.130 0.126 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.878 -6.569 -2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.240 -6.224 -2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.397 -4.894 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.180 -6.667 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.879 -7.586 0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.955 -7.507 -1.726 1.00 0.00 H new ATOM 260 N CYS A 16 1.029 -6.466 -0.696 1.00 0.00 N ATOM 261 CA CYS A 16 -0.412 -6.655 -1.029 1.00 0.00 C ATOM 262 C CYS A 16 -0.992 -7.801 -0.202 1.00 0.00 C ATOM 263 O CYS A 16 -0.459 -8.893 -0.178 1.00 0.00 O ATOM 264 CB CYS A 16 -0.444 -7.018 -2.510 1.00 0.00 C ATOM 265 SG CYS A 16 -2.140 -7.425 -2.987 1.00 0.00 S ATOM 0 H CYS A 16 1.613 -7.291 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.999 -5.762 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.075 -6.185 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.214 -7.865 -2.703 1.00 0.00 H new ATOM 270 N TRP A 17 -2.082 -7.570 0.474 1.00 0.00 N ATOM 271 CA TRP A 17 -2.691 -8.659 1.289 1.00 0.00 C ATOM 272 C TRP A 17 -3.282 -9.731 0.369 1.00 0.00 C ATOM 273 O TRP A 17 -2.757 -10.008 -0.691 1.00 0.00 O ATOM 274 CB TRP A 17 -3.791 -7.978 2.101 1.00 0.00 C ATOM 275 CG TRP A 17 -3.899 -8.635 3.439 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.895 -8.732 4.340 1.00 0.00 C ATOM 277 CD2 TRP A 17 -5.053 -9.289 4.039 1.00 0.00 C ATOM 278 NE1 TRP A 17 -3.361 -9.401 5.457 1.00 0.00 N ATOM 279 CE2 TRP A 17 -4.686 -9.765 5.320 1.00 0.00 C ATOM 280 CE3 TRP A 17 -6.370 -9.510 3.601 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -5.595 -10.440 6.137 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -7.288 -10.189 4.420 1.00 0.00 C ATOM 283 CH2 TRP A 17 -6.900 -10.652 5.685 1.00 0.00 C ATOM 0 H TRP A 17 -2.577 -6.678 0.498 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.964 -9.156 1.931 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.567 -6.918 2.221 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.742 -8.045 1.573 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -1.894 -8.350 4.209 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -2.795 -9.601 6.282 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -6.679 -9.156 2.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.292 -10.795 7.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -8.297 -10.355 4.073 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.610 -11.173 6.310 1.00 0.00 H new ATOM 294 N TYR A 18 -4.368 -10.335 0.764 1.00 0.00 N ATOM 295 CA TYR A 18 -4.988 -11.386 -0.094 1.00 0.00 C ATOM 296 C TYR A 18 -6.397 -10.961 -0.516 1.00 0.00 C ATOM 297 O TYR A 18 -7.018 -11.584 -1.354 1.00 0.00 O ATOM 298 CB TYR A 18 -5.045 -12.635 0.785 1.00 0.00 C ATOM 299 CG TYR A 18 -4.496 -13.814 0.020 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.112 -13.992 -0.096 1.00 0.00 C ATOM 301 CD2 TYR A 18 -5.371 -14.732 -0.573 1.00 0.00 C ATOM 302 CE1 TYR A 18 -2.603 -15.087 -0.806 1.00 0.00 C ATOM 303 CE2 TYR A 18 -4.863 -15.826 -1.283 1.00 0.00 C ATOM 304 CZ TYR A 18 -3.479 -16.004 -1.400 1.00 0.00 C ATOM 305 OH TYR A 18 -2.979 -17.083 -2.099 1.00 0.00 O ATOM 0 H TYR A 18 -4.853 -10.148 1.642 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.421 -11.559 -1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.467 -12.478 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.073 -12.832 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.437 -13.285 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.439 -14.596 -0.483 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.535 -15.224 -0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.539 -16.533 -1.741 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.721 -17.621 -2.446 1.00 0.00 H new ATOM 315 N ASN A 19 -6.906 -9.907 0.061 1.00 0.00 N ATOM 316 CA ASN A 19 -8.275 -9.445 -0.306 1.00 0.00 C ATOM 317 C ASN A 19 -8.217 -8.040 -0.910 1.00 0.00 C ATOM 318 O ASN A 19 -7.215 -7.358 -0.825 1.00 0.00 O ATOM 319 CB ASN A 19 -9.056 -9.433 1.009 1.00 0.00 C ATOM 320 CG ASN A 19 -9.882 -10.715 1.122 1.00 0.00 C ATOM 321 OD1 ASN A 19 -9.415 -11.825 0.617 1.00 0.00 O flip ATOM 322 ND2 ASN A 19 -10.965 -10.709 1.675 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.434 -9.346 0.770 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.742 -10.090 -1.051 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.369 -9.355 1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.710 -8.562 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.331 -9.843 2.070 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.507 -11.570 1.744 1.00 0.00 H new ATOM 329 N ASN A 20 -9.284 -7.603 -1.523 1.00 0.00 N ATOM 330 CA ASN A 20 -9.288 -6.244 -2.136 1.00 0.00 C ATOM 331 C ASN A 20 -9.740 -5.199 -1.110 1.00 0.00 C ATOM 332 O ASN A 20 -9.020 -4.271 -0.798 1.00 0.00 O ATOM 333 CB ASN A 20 -10.291 -6.336 -3.287 1.00 0.00 C ATOM 334 CG ASN A 20 -10.680 -4.929 -3.744 1.00 0.00 C ATOM 335 OD1 ASN A 20 -9.834 -4.146 -4.126 1.00 0.00 O ATOM 336 ND2 ASN A 20 -11.935 -4.571 -3.717 1.00 0.00 N ATOM 0 H ASN A 20 -10.152 -8.128 -1.626 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.298 -5.941 -2.478 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.856 -6.892 -4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.178 -6.883 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.205 -3.634 -4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.646 -5.228 -3.396 1.00 0.00 H new ATOM 343 N LYS A 21 -10.926 -5.340 -0.586 1.00 0.00 N ATOM 344 CA LYS A 21 -11.421 -4.351 0.417 1.00 0.00 C ATOM 345 C LYS A 21 -10.497 -4.327 1.638 1.00 0.00 C ATOM 346 O LYS A 21 -10.394 -3.334 2.330 1.00 0.00 O ATOM 347 CB LYS A 21 -12.813 -4.848 0.809 1.00 0.00 C ATOM 348 CG LYS A 21 -13.715 -3.651 1.117 1.00 0.00 C ATOM 349 CD LYS A 21 -14.951 -4.125 1.884 1.00 0.00 C ATOM 350 CE LYS A 21 -14.543 -4.558 3.294 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.275 -3.636 4.208 1.00 0.00 N ATOM 0 H LYS A 21 -11.574 -6.096 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.447 -3.337 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.240 -5.440 -0.000 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.746 -5.500 1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.170 -2.914 1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.015 -3.161 0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.688 -3.324 1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.421 -4.956 1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.814 -5.597 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.465 -4.479 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.046 -3.871 5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.992 -2.655 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.299 -3.738 4.057 1.00 0.00 H new ATOM 365 N TYR A 22 -9.830 -5.414 1.909 1.00 0.00 N ATOM 366 CA TYR A 22 -8.916 -5.457 3.087 1.00 0.00 C ATOM 367 C TYR A 22 -7.836 -4.377 2.968 1.00 0.00 C ATOM 368 O TYR A 22 -7.646 -3.576 3.862 1.00 0.00 O ATOM 369 CB TYR A 22 -8.289 -6.850 3.047 1.00 0.00 C ATOM 370 CG TYR A 22 -8.789 -7.663 4.216 1.00 0.00 C ATOM 371 CD1 TYR A 22 -9.948 -8.437 4.084 1.00 0.00 C ATOM 372 CD2 TYR A 22 -8.093 -7.645 5.430 1.00 0.00 C ATOM 373 CE1 TYR A 22 -10.411 -9.193 5.168 1.00 0.00 C ATOM 374 CE2 TYR A 22 -8.557 -8.400 6.513 1.00 0.00 C ATOM 375 CZ TYR A 22 -9.716 -9.175 6.382 1.00 0.00 C ATOM 376 OH TYR A 22 -10.172 -9.920 7.451 1.00 0.00 O ATOM 0 H TYR A 22 -9.878 -6.276 1.366 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.442 -5.271 4.023 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.542 -7.347 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.202 -6.772 3.083 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.485 -8.451 3.147 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.198 -7.049 5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.305 -9.790 5.067 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.021 -8.385 7.450 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.573 -9.795 8.216 1.00 0.00 H new ATOM 386 N CYS A 23 -7.125 -4.349 1.873 1.00 0.00 N ATOM 387 CA CYS A 23 -6.057 -3.320 1.703 1.00 0.00 C ATOM 388 C CYS A 23 -6.675 -1.923 1.605 1.00 0.00 C ATOM 389 O CYS A 23 -6.056 -0.934 1.944 1.00 0.00 O ATOM 390 CB CYS A 23 -5.355 -3.688 0.395 1.00 0.00 C ATOM 391 SG CYS A 23 -3.577 -3.384 0.558 1.00 0.00 S ATOM 0 H CYS A 23 -7.237 -4.993 1.090 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.366 -3.302 2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.535 -4.736 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.762 -3.099 -0.427 1.00 0.00 H new ATOM 396 N ASN A 24 -7.891 -1.835 1.142 1.00 0.00 N ATOM 397 CA ASN A 24 -8.550 -0.502 1.020 1.00 0.00 C ATOM 398 C ASN A 24 -8.793 0.099 2.408 1.00 0.00 C ATOM 399 O ASN A 24 -8.370 1.199 2.700 1.00 0.00 O ATOM 400 CB ASN A 24 -9.881 -0.785 0.323 1.00 0.00 C ATOM 401 CG ASN A 24 -10.398 0.496 -0.333 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.797 1.544 -0.202 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.494 0.456 -1.040 1.00 0.00 N ATOM 0 H ASN A 24 -8.458 -2.628 0.842 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.939 0.211 0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.751 -1.564 -0.428 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.609 -1.156 1.044 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.846 1.305 -1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.998 -0.424 -1.150 1.00 0.00 H new ATOM 410 N ASP A 25 -9.476 -0.614 3.261 1.00 0.00 N ATOM 411 CA ASP A 25 -9.751 -0.084 4.627 1.00 0.00 C ATOM 412 C ASP A 25 -8.490 0.555 5.216 1.00 0.00 C ATOM 413 O ASP A 25 -8.517 1.666 5.704 1.00 0.00 O ATOM 414 CB ASP A 25 -10.171 -1.302 5.450 1.00 0.00 C ATOM 415 CG ASP A 25 -11.297 -0.907 6.408 1.00 0.00 C ATOM 416 OD1 ASP A 25 -12.214 -0.233 5.968 1.00 0.00 O ATOM 417 OD2 ASP A 25 -11.224 -1.285 7.565 1.00 0.00 O ATOM 0 H ASP A 25 -9.856 -1.541 3.071 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.521 0.688 4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.505 -2.103 4.790 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.319 -1.686 6.012 1.00 0.00 H new ATOM 422 N LEU A 26 -7.385 -0.139 5.175 1.00 0.00 N ATOM 423 CA LEU A 26 -6.128 0.434 5.734 1.00 0.00 C ATOM 424 C LEU A 26 -5.707 1.666 4.930 1.00 0.00 C ATOM 425 O LEU A 26 -5.303 2.669 5.482 1.00 0.00 O ATOM 426 CB LEU A 26 -5.090 -0.680 5.602 1.00 0.00 C ATOM 427 CG LEU A 26 -4.795 -1.264 6.984 1.00 0.00 C ATOM 428 CD1 LEU A 26 -4.262 -2.690 6.836 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.749 -0.400 7.688 1.00 0.00 C ATOM 0 H LEU A 26 -7.299 -1.075 4.780 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.244 0.757 6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.460 -1.460 4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.175 -0.289 5.157 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.712 -1.280 7.573 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.052 -3.104 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.008 -3.307 6.334 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.346 -2.677 6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.538 -0.815 8.673 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.833 -0.384 7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.129 0.616 7.796 1.00 0.00 H new ATOM 441 N CYS A 27 -5.809 1.603 3.631 1.00 0.00 N ATOM 442 CA CYS A 27 -5.424 2.778 2.801 1.00 0.00 C ATOM 443 C CYS A 27 -6.281 3.979 3.193 1.00 0.00 C ATOM 444 O CYS A 27 -5.803 5.093 3.285 1.00 0.00 O ATOM 445 CB CYS A 27 -5.700 2.356 1.358 1.00 0.00 C ATOM 446 SG CYS A 27 -4.144 1.913 0.547 1.00 0.00 S ATOM 0 H CYS A 27 -6.141 0.791 3.110 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.382 3.068 2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.385 1.508 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.185 3.169 0.817 1.00 0.00 H new ATOM 451 N LYS A 28 -7.541 3.761 3.444 1.00 0.00 N ATOM 452 CA LYS A 28 -8.418 4.892 3.850 1.00 0.00 C ATOM 453 C LYS A 28 -7.919 5.462 5.176 1.00 0.00 C ATOM 454 O LYS A 28 -7.997 6.648 5.425 1.00 0.00 O ATOM 455 CB LYS A 28 -9.814 4.287 4.022 1.00 0.00 C ATOM 456 CG LYS A 28 -10.110 3.324 2.870 1.00 0.00 C ATOM 457 CD LYS A 28 -11.429 3.716 2.206 1.00 0.00 C ATOM 458 CE LYS A 28 -12.567 2.877 2.793 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.566 2.762 1.695 1.00 0.00 N ATOM 0 H LYS A 28 -8.000 2.852 3.386 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.423 5.700 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.876 3.759 4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.563 5.079 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.301 3.353 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.168 2.301 3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.626 4.776 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.366 3.560 1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.212 1.896 3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.999 3.357 3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.377 2.199 2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.891 3.711 1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.128 2.295 0.875 1.00 0.00 H new ATOM 473 N GLY A 29 -7.397 4.619 6.024 1.00 0.00 N ATOM 474 CA GLY A 29 -6.880 5.103 7.333 1.00 0.00 C ATOM 475 C GLY A 29 -5.939 6.277 7.085 1.00 0.00 C ATOM 476 O GLY A 29 -5.938 7.251 7.813 1.00 0.00 O ATOM 0 H GLY A 29 -7.307 3.615 5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.706 5.410 7.975 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.355 4.301 7.851 1.00 0.00 H new ATOM 480 N LEU A 30 -5.141 6.201 6.054 1.00 0.00 N ATOM 481 CA LEU A 30 -4.210 7.324 5.756 1.00 0.00 C ATOM 482 C LEU A 30 -4.968 8.443 5.041 1.00 0.00 C ATOM 483 O LEU A 30 -4.687 9.606 5.240 1.00 0.00 O ATOM 484 CB LEU A 30 -3.138 6.726 4.845 1.00 0.00 C ATOM 485 CG LEU A 30 -2.443 5.567 5.562 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.994 4.526 4.536 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.220 6.095 6.316 1.00 0.00 C ATOM 0 H LEU A 30 -5.094 5.413 5.408 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.772 7.755 6.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.590 6.374 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.409 7.490 4.575 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.137 5.108 6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.499 3.701 5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.863 4.149 3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.300 4.985 3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.724 5.270 6.827 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.527 6.554 5.610 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.537 6.838 7.048 1.00 0.00 H new ATOM 499 N LYS A 31 -5.938 8.070 4.226 1.00 0.00 N ATOM 500 CA LYS A 31 -6.790 9.053 3.455 1.00 0.00 C ATOM 501 C LYS A 31 -7.072 8.515 2.044 1.00 0.00 C ATOM 502 O LYS A 31 -7.726 9.159 1.249 1.00 0.00 O ATOM 503 CB LYS A 31 -6.007 10.369 3.346 1.00 0.00 C ATOM 504 CG LYS A 31 -6.653 11.268 2.290 1.00 0.00 C ATOM 505 CD LYS A 31 -6.346 12.732 2.610 1.00 0.00 C ATOM 506 CE LYS A 31 -7.622 13.566 2.463 1.00 0.00 C ATOM 507 NZ LYS A 31 -8.432 13.266 3.679 1.00 0.00 N ATOM 0 H LYS A 31 -6.182 7.094 4.058 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.740 9.206 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.994 10.876 4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.970 10.165 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.275 11.014 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.731 11.107 2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.957 12.820 3.624 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.574 13.108 1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.391 14.629 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.163 13.300 1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.370 12.920 3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.951 12.538 4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.540 14.131 4.246 1.00 0.00 H new ATOM 521 N ALA A 32 -6.576 7.349 1.719 1.00 0.00 N ATOM 522 CA ALA A 32 -6.811 6.793 0.355 1.00 0.00 C ATOM 523 C ALA A 32 -8.148 6.049 0.302 1.00 0.00 C ATOM 524 O ALA A 32 -8.350 5.061 0.981 1.00 0.00 O ATOM 525 CB ALA A 32 -5.647 5.830 0.121 1.00 0.00 C ATOM 0 H ALA A 32 -6.020 6.760 2.338 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.859 7.572 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.744 5.375 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.706 6.376 0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.661 5.051 0.883 1.00 0.00 H new ATOM 531 N ASP A 33 -9.063 6.517 -0.502 1.00 0.00 N ATOM 532 CA ASP A 33 -10.386 5.840 -0.603 1.00 0.00 C ATOM 533 C ASP A 33 -10.307 4.663 -1.576 1.00 0.00 C ATOM 534 O ASP A 33 -10.564 3.530 -1.220 1.00 0.00 O ATOM 535 CB ASP A 33 -11.340 6.911 -1.132 1.00 0.00 C ATOM 536 CG ASP A 33 -12.775 6.559 -0.735 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.973 6.158 0.400 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.651 6.696 -1.573 1.00 0.00 O ATOM 0 H ASP A 33 -8.951 7.340 -1.094 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.717 5.437 0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.069 7.886 -0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.259 6.982 -2.217 1.00 0.00 H new ATOM 543 N SER A 34 -9.954 4.925 -2.801 1.00 0.00 N ATOM 544 CA SER A 34 -9.856 3.825 -3.803 1.00 0.00 C ATOM 545 C SER A 34 -8.581 3.012 -3.569 1.00 0.00 C ATOM 546 O SER A 34 -7.543 3.289 -4.136 1.00 0.00 O ATOM 547 CB SER A 34 -9.803 4.526 -5.160 1.00 0.00 C ATOM 548 OG SER A 34 -10.516 3.753 -6.116 1.00 0.00 O ATOM 0 H SER A 34 -9.728 5.855 -3.155 1.00 0.00 H new ATOM 0 HA SER A 34 -10.694 3.131 -3.737 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.237 5.523 -5.084 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.768 4.653 -5.477 1.00 0.00 H new ATOM 0 HG SER A 34 -10.485 4.201 -6.987 1.00 0.00 H new ATOM 554 N GLY A 35 -8.646 2.012 -2.732 1.00 0.00 N ATOM 555 CA GLY A 35 -7.435 1.191 -2.463 1.00 0.00 C ATOM 556 C GLY A 35 -7.733 -0.280 -2.753 1.00 0.00 C ATOM 557 O GLY A 35 -8.467 -0.928 -2.035 1.00 0.00 O ATOM 0 H GLY A 35 -9.485 1.730 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.607 1.533 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.126 1.311 -1.425 1.00 0.00 H new ATOM 561 N TYR A 36 -7.163 -0.814 -3.797 1.00 0.00 N ATOM 562 CA TYR A 36 -7.408 -2.246 -4.128 1.00 0.00 C ATOM 563 C TYR A 36 -6.074 -2.977 -4.293 1.00 0.00 C ATOM 564 O TYR A 36 -5.091 -2.407 -4.722 1.00 0.00 O ATOM 565 CB TYR A 36 -8.192 -2.228 -5.439 1.00 0.00 C ATOM 566 CG TYR A 36 -7.342 -1.633 -6.534 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.452 -2.444 -7.248 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.449 -0.271 -6.841 1.00 0.00 C ATOM 569 CE1 TYR A 36 -5.667 -1.892 -8.267 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.663 0.280 -7.859 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.774 -0.530 -8.573 1.00 0.00 C ATOM 572 OH TYR A 36 -5.001 0.012 -9.579 1.00 0.00 O ATOM 0 H TYR A 36 -6.538 -0.321 -4.435 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.959 -2.767 -3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.492 -3.241 -5.708 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.106 -1.647 -5.319 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.371 -3.495 -7.013 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.138 0.354 -6.292 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.979 -2.517 -8.817 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.743 1.331 -8.094 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.245 0.496 -9.186 1.00 0.00 H new ATOM 582 N CYS A 37 -6.030 -4.233 -3.943 1.00 0.00 N ATOM 583 CA CYS A 37 -4.757 -5.000 -4.063 1.00 0.00 C ATOM 584 C CYS A 37 -4.668 -5.697 -5.423 1.00 0.00 C ATOM 585 O CYS A 37 -5.642 -6.221 -5.925 1.00 0.00 O ATOM 586 CB CYS A 37 -4.824 -6.034 -2.940 1.00 0.00 C ATOM 587 SG CYS A 37 -3.261 -6.044 -2.030 1.00 0.00 S ATOM 0 H CYS A 37 -6.822 -4.763 -3.578 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.881 -4.356 -3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.648 -5.800 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.022 -7.023 -3.354 1.00 0.00 H new ATOM 592 N TRP A 38 -3.505 -5.718 -6.017 1.00 0.00 N ATOM 593 CA TRP A 38 -3.359 -6.400 -7.337 1.00 0.00 C ATOM 594 C TRP A 38 -3.241 -7.909 -7.119 1.00 0.00 C ATOM 595 O TRP A 38 -2.215 -8.406 -6.700 1.00 0.00 O ATOM 596 CB TRP A 38 -2.069 -5.839 -7.936 1.00 0.00 C ATOM 597 CG TRP A 38 -2.043 -6.109 -9.406 1.00 0.00 C ATOM 598 CD1 TRP A 38 -1.260 -7.031 -10.011 1.00 0.00 C ATOM 599 CD2 TRP A 38 -2.818 -5.473 -10.464 1.00 0.00 C ATOM 600 NE1 TRP A 38 -1.504 -7.002 -11.373 1.00 0.00 N ATOM 601 CE2 TRP A 38 -2.456 -6.057 -11.701 1.00 0.00 C ATOM 602 CE3 TRP A 38 -3.788 -4.456 -10.471 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -3.036 -5.647 -12.903 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -4.375 -4.040 -11.678 1.00 0.00 C ATOM 605 CH2 TRP A 38 -4.000 -4.635 -12.891 1.00 0.00 C ATOM 0 H TRP A 38 -2.653 -5.295 -5.648 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.212 -6.231 -7.995 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.006 -4.767 -7.751 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.204 -6.296 -7.456 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.559 -7.684 -9.512 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.038 -7.605 -12.051 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.084 -3.991 -9.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -2.742 -6.108 -13.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -5.119 -3.257 -11.671 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -4.456 -4.312 -13.815 1.00 0.00 H new ATOM 616 N GLY A 39 -4.287 -8.641 -7.384 1.00 0.00 N ATOM 617 CA GLY A 39 -4.236 -10.116 -7.173 1.00 0.00 C ATOM 618 C GLY A 39 -3.448 -10.784 -8.299 1.00 0.00 C ATOM 619 O GLY A 39 -4.008 -11.400 -9.184 1.00 0.00 O ATOM 0 H GLY A 39 -5.174 -8.283 -7.737 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.770 -10.337 -6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.247 -10.521 -7.138 1.00 0.00 H new ATOM 623 N TRP A 40 -2.151 -10.678 -8.262 1.00 0.00 N ATOM 624 CA TRP A 40 -1.317 -11.316 -9.318 1.00 0.00 C ATOM 625 C TRP A 40 0.117 -11.471 -8.814 1.00 0.00 C ATOM 626 O TRP A 40 0.570 -12.558 -8.513 1.00 0.00 O ATOM 627 CB TRP A 40 -1.366 -10.358 -10.507 1.00 0.00 C ATOM 628 CG TRP A 40 -0.322 -10.750 -11.498 1.00 0.00 C ATOM 629 CD1 TRP A 40 0.475 -9.887 -12.166 1.00 0.00 C ATOM 630 CD2 TRP A 40 0.053 -12.084 -11.943 1.00 0.00 C ATOM 631 NE1 TRP A 40 1.315 -10.607 -12.994 1.00 0.00 N ATOM 632 CE2 TRP A 40 1.093 -11.966 -12.892 1.00 0.00 C ATOM 633 CE3 TRP A 40 -0.406 -13.374 -11.618 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.660 -13.086 -13.499 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.162 -14.505 -12.226 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.194 -14.361 -13.165 1.00 0.00 C ATOM 0 H TRP A 40 -1.630 -10.175 -7.544 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.677 -12.308 -9.589 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.352 -10.385 -10.970 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.199 -9.334 -10.171 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.458 -8.812 -12.069 1.00 0.00 H new ATOM 0 HE1 TRP A 40 2.014 -10.186 -13.606 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.200 -13.495 -10.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.454 -12.969 -14.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.197 -15.491 -11.969 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.628 -15.234 -13.629 1.00 0.00 H new ATOM 647 N THR A 41 0.828 -10.386 -8.716 1.00 0.00 N ATOM 648 CA THR A 41 2.234 -10.446 -8.228 1.00 0.00 C ATOM 649 C THR A 41 2.829 -9.038 -8.189 1.00 0.00 C ATOM 650 O THR A 41 3.997 -8.841 -8.459 1.00 0.00 O ATOM 651 CB THR A 41 2.978 -11.307 -9.250 1.00 0.00 C ATOM 652 OG1 THR A 41 4.263 -11.635 -8.741 1.00 0.00 O ATOM 653 CG2 THR A 41 3.128 -10.531 -10.559 1.00 0.00 C ATOM 0 H THR A 41 0.494 -9.452 -8.954 1.00 0.00 H new ATOM 0 HA THR A 41 2.305 -10.859 -7.222 1.00 0.00 H new ATOM 0 HB THR A 41 2.415 -12.222 -9.436 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.723 -10.816 -8.463 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.658 -11.145 -11.287 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.141 -10.278 -10.947 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.692 -9.616 -10.377 1.00 0.00 H new ATOM 661 N LEU A 42 2.034 -8.055 -7.865 1.00 0.00 N ATOM 662 CA LEU A 42 2.566 -6.661 -7.823 1.00 0.00 C ATOM 663 C LEU A 42 2.572 -6.123 -6.391 1.00 0.00 C ATOM 664 O LEU A 42 3.573 -6.169 -5.704 1.00 0.00 O ATOM 665 CB LEU A 42 1.609 -5.847 -8.694 1.00 0.00 C ATOM 666 CG LEU A 42 2.318 -5.441 -9.987 1.00 0.00 C ATOM 667 CD1 LEU A 42 1.289 -4.911 -10.987 1.00 0.00 C ATOM 668 CD2 LEU A 42 3.343 -4.347 -9.680 1.00 0.00 C ATOM 0 H LEU A 42 1.047 -8.154 -7.629 1.00 0.00 H new ATOM 0 HA LEU A 42 3.595 -6.609 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.720 -6.434 -8.923 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.275 -4.960 -8.156 1.00 0.00 H new ATOM 0 HG LEU A 42 2.825 -6.306 -10.413 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.793 -4.621 -11.909 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.557 -5.689 -11.203 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.782 -4.044 -10.563 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.850 -4.055 -10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.835 -3.481 -9.255 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.075 -4.724 -8.966 1.00 0.00 H new ATOM 680 N SER A 43 1.465 -5.601 -5.944 1.00 0.00 N ATOM 681 CA SER A 43 1.402 -5.045 -4.563 1.00 0.00 C ATOM 682 C SER A 43 0.083 -4.286 -4.374 1.00 0.00 C ATOM 683 O SER A 43 -0.692 -4.135 -5.300 1.00 0.00 O ATOM 684 CB SER A 43 2.587 -4.083 -4.474 1.00 0.00 C ATOM 685 OG SER A 43 2.350 -3.137 -3.441 1.00 0.00 O ATOM 0 H SER A 43 0.598 -5.535 -6.477 1.00 0.00 H new ATOM 0 HA SER A 43 1.446 -5.818 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.504 -4.636 -4.272 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.726 -3.571 -5.426 1.00 0.00 H new ATOM 0 HG SER A 43 3.136 -2.561 -3.339 1.00 0.00 H new ATOM 691 N CYS A 44 -0.181 -3.801 -3.189 1.00 0.00 N ATOM 692 CA CYS A 44 -1.449 -3.047 -2.977 1.00 0.00 C ATOM 693 C CYS A 44 -1.427 -1.787 -3.842 1.00 0.00 C ATOM 694 O CYS A 44 -0.380 -1.344 -4.270 1.00 0.00 O ATOM 695 CB CYS A 44 -1.462 -2.684 -1.491 1.00 0.00 C ATOM 696 SG CYS A 44 -3.133 -2.185 -1.007 1.00 0.00 S ATOM 0 H CYS A 44 0.419 -3.893 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.334 -3.621 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.138 -3.537 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.759 -1.874 -1.297 1.00 0.00 H new ATOM 701 N TYR A 45 -2.561 -1.205 -4.115 1.00 0.00 N ATOM 702 CA TYR A 45 -2.565 0.023 -4.962 1.00 0.00 C ATOM 703 C TYR A 45 -3.703 0.963 -4.557 1.00 0.00 C ATOM 704 O TYR A 45 -4.867 0.639 -4.682 1.00 0.00 O ATOM 705 CB TYR A 45 -2.770 -0.480 -6.394 1.00 0.00 C ATOM 706 CG TYR A 45 -2.395 0.604 -7.386 1.00 0.00 C ATOM 707 CD1 TYR A 45 -1.995 1.873 -6.938 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.449 0.338 -8.761 1.00 0.00 C ATOM 709 CE1 TYR A 45 -1.652 2.867 -7.861 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.106 1.334 -9.683 1.00 0.00 C ATOM 711 CZ TYR A 45 -1.708 2.599 -9.233 1.00 0.00 C ATOM 712 OH TYR A 45 -1.371 3.580 -10.142 1.00 0.00 O ATOM 0 H TYR A 45 -3.476 -1.521 -3.793 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.641 0.591 -4.854 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.162 -1.368 -6.566 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.810 -0.773 -6.539 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.952 2.082 -5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.756 -0.637 -9.110 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.344 3.842 -7.514 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.148 1.127 -10.742 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.463 3.228 -11.052 1.00 0.00 H new ATOM 722 N CYS A 46 -3.372 2.136 -4.085 1.00 0.00 N ATOM 723 CA CYS A 46 -4.430 3.108 -3.687 1.00 0.00 C ATOM 724 C CYS A 46 -4.170 4.457 -4.360 1.00 0.00 C ATOM 725 O CYS A 46 -3.040 4.825 -4.618 1.00 0.00 O ATOM 726 CB CYS A 46 -4.318 3.240 -2.166 1.00 0.00 C ATOM 727 SG CYS A 46 -4.651 1.639 -1.389 1.00 0.00 S ATOM 0 H CYS A 46 -2.414 2.462 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.425 2.778 -3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.321 3.587 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.025 3.986 -1.803 1.00 0.00 H new ATOM 732 N GLN A 47 -5.203 5.198 -4.648 1.00 0.00 N ATOM 733 CA GLN A 47 -5.009 6.520 -5.307 1.00 0.00 C ATOM 734 C GLN A 47 -5.744 7.612 -4.522 1.00 0.00 C ATOM 735 O GLN A 47 -6.952 7.726 -4.581 1.00 0.00 O ATOM 736 CB GLN A 47 -5.611 6.358 -6.702 1.00 0.00 C ATOM 737 CG GLN A 47 -4.886 5.231 -7.443 1.00 0.00 C ATOM 738 CD GLN A 47 -5.710 3.944 -7.349 1.00 0.00 C ATOM 739 OE1 GLN A 47 -6.993 3.985 -7.586 1.00 0.00 O flip ATOM 740 NE2 GLN A 47 -5.180 2.890 -7.056 1.00 0.00 N flip ATOM 0 H GLN A 47 -6.173 4.946 -4.456 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.960 6.813 -5.350 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.675 6.133 -6.627 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.521 7.291 -7.259 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.738 5.505 -8.488 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.897 5.075 -7.011 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.177 2.857 -6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.738 2.038 -6.995 1.00 0.00 H new ATOM 749 N GLY A 48 -5.024 8.413 -3.786 1.00 0.00 N ATOM 750 CA GLY A 48 -5.676 9.495 -2.995 1.00 0.00 C ATOM 751 C GLY A 48 -5.146 9.461 -1.560 1.00 0.00 C ATOM 752 O GLY A 48 -5.899 9.466 -0.607 1.00 0.00 O ATOM 0 H GLY A 48 -4.009 8.365 -3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.472 10.465 -3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.758 9.363 -2.999 1.00 0.00 H new ATOM 756 N LEU A 49 -3.851 9.425 -1.402 1.00 0.00 N ATOM 757 CA LEU A 49 -3.264 9.390 -0.027 1.00 0.00 C ATOM 758 C LEU A 49 -2.357 10.604 0.189 1.00 0.00 C ATOM 759 O LEU A 49 -2.108 11.363 -0.725 1.00 0.00 O ATOM 760 CB LEU A 49 -2.446 8.084 0.071 1.00 0.00 C ATOM 761 CG LEU A 49 -2.093 7.535 -1.319 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.915 6.567 -1.200 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.302 6.791 -1.894 1.00 0.00 C ATOM 0 H LEU A 49 -3.172 9.418 -2.163 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.042 9.421 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.531 8.268 0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.016 7.337 0.624 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.823 8.360 -1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.664 6.177 -2.186 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.053 7.091 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.187 5.742 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.053 6.401 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.569 5.966 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.145 7.477 -1.977 1.00 0.00 H new ATOM 775 N PRO A 50 -1.895 10.747 1.402 1.00 0.00 N ATOM 776 CA PRO A 50 -1.008 11.884 1.748 1.00 0.00 C ATOM 777 C PRO A 50 0.363 11.707 1.095 1.00 0.00 C ATOM 778 O PRO A 50 0.761 10.613 0.752 1.00 0.00 O ATOM 779 CB PRO A 50 -0.906 11.811 3.269 1.00 0.00 C ATOM 780 CG PRO A 50 -1.196 10.383 3.605 1.00 0.00 C ATOM 781 CD PRO A 50 -2.147 9.875 2.556 1.00 0.00 C ATOM 0 HA PRO A 50 -1.386 12.846 1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.086 12.104 3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.620 12.482 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.279 9.794 3.614 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.637 10.301 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.956 8.829 2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.183 9.942 2.889 1.00 0.00 H new ATOM 789 N ASP A 51 1.088 12.777 0.920 1.00 0.00 N ATOM 790 CA ASP A 51 2.433 12.666 0.288 1.00 0.00 C ATOM 791 C ASP A 51 3.334 11.760 1.129 1.00 0.00 C ATOM 792 O ASP A 51 4.341 11.265 0.663 1.00 0.00 O ATOM 793 CB ASP A 51 2.978 14.093 0.263 1.00 0.00 C ATOM 794 CG ASP A 51 4.344 14.106 -0.424 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.558 13.274 -1.290 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.155 14.947 -0.072 1.00 0.00 O ATOM 0 H ASP A 51 0.809 13.721 1.186 1.00 0.00 H new ATOM 0 HA ASP A 51 2.388 12.232 -0.711 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.287 14.748 -0.267 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.067 14.478 1.279 1.00 0.00 H new ATOM 801 N ASN A 52 2.978 11.538 2.363 1.00 0.00 N ATOM 802 CA ASN A 52 3.813 10.661 3.231 1.00 0.00 C ATOM 803 C ASN A 52 3.348 9.207 3.107 1.00 0.00 C ATOM 804 O ASN A 52 3.774 8.344 3.847 1.00 0.00 O ATOM 805 CB ASN A 52 3.590 11.179 4.650 1.00 0.00 C ATOM 806 CG ASN A 52 4.933 11.279 5.376 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.654 12.243 5.214 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.301 10.316 6.177 1.00 0.00 N ATOM 0 H ASN A 52 2.146 11.925 2.808 1.00 0.00 H new ATOM 0 HA ASN A 52 4.867 10.683 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.108 12.156 4.620 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.921 10.510 5.191 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.194 10.373 6.667 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.696 9.506 6.313 1.00 0.00 H new ATOM 815 N ALA A 53 2.476 8.934 2.176 1.00 0.00 N ATOM 816 CA ALA A 53 1.981 7.539 2.002 1.00 0.00 C ATOM 817 C ALA A 53 3.152 6.591 1.723 1.00 0.00 C ATOM 818 O ALA A 53 3.894 6.767 0.777 1.00 0.00 O ATOM 819 CB ALA A 53 1.041 7.600 0.797 1.00 0.00 C ATOM 0 H ALA A 53 2.084 9.617 1.528 1.00 0.00 H new ATOM 0 HA ALA A 53 1.477 7.166 2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.633 6.608 0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.226 8.293 1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.593 7.943 -0.078 1.00 0.00 H new ATOM 825 N ARG A 54 3.326 5.589 2.541 1.00 0.00 N ATOM 826 CA ARG A 54 4.449 4.634 2.320 1.00 0.00 C ATOM 827 C ARG A 54 4.097 3.650 1.201 1.00 0.00 C ATOM 828 O ARG A 54 3.036 3.057 1.195 1.00 0.00 O ATOM 829 CB ARG A 54 4.612 3.897 3.652 1.00 0.00 C ATOM 830 CG ARG A 54 5.446 2.629 3.442 1.00 0.00 C ATOM 831 CD ARG A 54 6.672 2.664 4.357 1.00 0.00 C ATOM 832 NE ARG A 54 7.612 3.620 3.706 1.00 0.00 N ATOM 833 CZ ARG A 54 7.933 3.468 2.450 1.00 0.00 C ATOM 834 NH1 ARG A 54 8.447 2.341 2.038 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.737 4.443 1.605 1.00 0.00 N ATOM 0 H ARG A 54 2.740 5.390 3.352 1.00 0.00 H new ATOM 0 HA ARG A 54 5.366 5.140 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.097 4.546 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.634 3.638 4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.844 1.746 3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.759 2.556 2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.406 2.994 5.361 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.120 1.675 4.455 1.00 0.00 H new ATOM 0 HE ARG A 54 8.005 4.394 4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.598 1.578 2.698 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.697 2.223 1.056 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.333 5.323 1.926 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.988 4.325 0.623 1.00 0.00 H new ATOM 849 N ILE A 55 4.979 3.471 0.257 1.00 0.00 N ATOM 850 CA ILE A 55 4.694 2.524 -0.857 1.00 0.00 C ATOM 851 C ILE A 55 5.982 1.822 -1.292 1.00 0.00 C ATOM 852 O ILE A 55 7.039 2.052 -0.741 1.00 0.00 O ATOM 853 CB ILE A 55 4.139 3.392 -1.986 1.00 0.00 C ATOM 854 CG1 ILE A 55 5.017 4.634 -2.153 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.712 3.823 -1.646 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.376 4.219 -2.712 1.00 0.00 C ATOM 0 H ILE A 55 5.884 3.939 0.209 1.00 0.00 H new ATOM 0 HA ILE A 55 3.991 1.743 -0.568 1.00 0.00 H new ATOM 0 HB ILE A 55 4.135 2.820 -2.914 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.537 5.346 -2.824 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.143 5.136 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.317 4.442 -2.452 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.084 2.940 -1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.716 4.395 -0.718 1.00 0.00 H new ATOM 0 HD11 ILE A 55 7.005 5.101 -2.833 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.855 3.523 -2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.239 3.736 -3.680 1.00 0.00 H new ATOM 868 N LYS A 56 5.900 0.963 -2.270 1.00 0.00 N ATOM 869 CA LYS A 56 7.120 0.241 -2.734 1.00 0.00 C ATOM 870 C LYS A 56 8.251 1.231 -3.022 1.00 0.00 C ATOM 871 O LYS A 56 8.420 1.693 -4.133 1.00 0.00 O ATOM 872 CB LYS A 56 6.696 -0.475 -4.014 1.00 0.00 C ATOM 873 CG LYS A 56 6.091 0.535 -4.992 1.00 0.00 C ATOM 874 CD LYS A 56 6.642 0.280 -6.396 1.00 0.00 C ATOM 875 CE LYS A 56 6.279 -1.140 -6.837 1.00 0.00 C ATOM 876 NZ LYS A 56 7.234 -1.457 -7.935 1.00 0.00 N ATOM 0 H LYS A 56 5.041 0.729 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 56 7.494 -0.454 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.556 -0.967 -4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.969 -1.253 -3.783 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.004 0.448 -4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.329 1.551 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.231 1.006 -7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.724 0.409 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.376 -1.847 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.247 -1.194 -7.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.048 -2.417 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.114 -0.772 -8.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.208 -1.404 -7.574 1.00 0.00 H new ATOM 890 N ARG A 57 9.031 1.550 -2.028 1.00 0.00 N ATOM 891 CA ARG A 57 10.160 2.500 -2.236 1.00 0.00 C ATOM 892 C ARG A 57 11.483 1.745 -2.133 1.00 0.00 C ATOM 893 O ARG A 57 12.472 2.110 -2.736 1.00 0.00 O ATOM 894 CB ARG A 57 10.036 3.513 -1.101 1.00 0.00 C ATOM 895 CG ARG A 57 10.357 4.910 -1.629 1.00 0.00 C ATOM 896 CD ARG A 57 11.716 4.896 -2.332 1.00 0.00 C ATOM 897 NE ARG A 57 12.664 4.341 -1.328 1.00 0.00 N ATOM 898 CZ ARG A 57 13.108 5.098 -0.363 1.00 0.00 C ATOM 899 NH1 ARG A 57 14.195 5.800 -0.530 1.00 0.00 N ATOM 900 NH2 ARG A 57 12.464 5.151 0.772 1.00 0.00 N ATOM 0 H ARG A 57 8.936 1.193 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 57 10.132 2.982 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.027 3.491 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.718 3.253 -0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.581 5.234 -2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 57 10.369 5.626 -0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.689 4.281 -3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.011 5.899 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 57 12.966 3.369 -1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 57 14.699 5.757 -1.416 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.541 6.392 0.225 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.615 4.601 0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 57 12.810 5.742 1.528 1.00 0.00 H new ATOM 914 N SER A 58 11.499 0.693 -1.368 1.00 0.00 N ATOM 915 CA SER A 58 12.750 -0.102 -1.210 1.00 0.00 C ATOM 916 C SER A 58 12.489 -1.572 -1.548 1.00 0.00 C ATOM 917 O SER A 58 11.361 -1.988 -1.725 1.00 0.00 O ATOM 918 CB SER A 58 13.133 0.048 0.262 1.00 0.00 C ATOM 919 OG SER A 58 14.144 1.040 0.386 1.00 0.00 O ATOM 0 H SER A 58 10.697 0.346 -0.842 1.00 0.00 H new ATOM 0 HA SER A 58 13.543 0.241 -1.875 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.259 0.328 0.850 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.491 -0.903 0.655 1.00 0.00 H new ATOM 0 HG SER A 58 14.391 1.140 1.329 1.00 0.00 H new ATOM 925 N GLY A 59 13.524 -2.363 -1.635 1.00 0.00 N ATOM 926 CA GLY A 59 13.336 -3.807 -1.958 1.00 0.00 C ATOM 927 C GLY A 59 13.993 -4.662 -0.872 1.00 0.00 C ATOM 928 O GLY A 59 13.910 -5.874 -0.888 1.00 0.00 O ATOM 0 H GLY A 59 14.492 -2.072 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 59 12.273 -4.040 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 59 13.775 -4.034 -2.930 1.00 0.00 H new ATOM 932 N ARG A 60 14.647 -4.040 0.071 1.00 0.00 N ATOM 933 CA ARG A 60 15.308 -4.818 1.157 1.00 0.00 C ATOM 934 C ARG A 60 14.542 -4.640 2.471 1.00 0.00 C ATOM 935 O ARG A 60 14.218 -3.537 2.865 1.00 0.00 O ATOM 936 CB ARG A 60 16.709 -4.217 1.269 1.00 0.00 C ATOM 937 CG ARG A 60 16.598 -2.701 1.443 1.00 0.00 C ATOM 938 CD ARG A 60 17.403 -2.269 2.669 1.00 0.00 C ATOM 939 NE ARG A 60 18.798 -2.705 2.388 1.00 0.00 N ATOM 940 CZ ARG A 60 19.788 -1.875 2.569 1.00 0.00 C ATOM 941 NH1 ARG A 60 19.697 -0.646 2.140 1.00 0.00 N ATOM 942 NH2 ARG A 60 20.870 -2.274 3.181 1.00 0.00 N ATOM 0 H ARG A 60 14.752 -3.028 0.136 1.00 0.00 H new ATOM 0 HA ARG A 60 15.336 -5.887 0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 60 17.238 -4.654 2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 60 17.289 -4.450 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.970 -2.194 0.553 1.00 0.00 H new ATOM 0 HG3 ARG A 60 15.553 -2.413 1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 60 17.349 -1.190 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 60 17.019 -2.734 3.577 1.00 0.00 H new ATOM 0 HE ARG A 60 18.980 -3.652 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 60 18.851 -0.334 1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 60 20.472 0.002 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.941 -3.234 3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 60 21.644 -1.625 3.323 1.00 0.00 H new ATOM 956 N CYS A 61 14.252 -5.713 3.153 1.00 0.00 N ATOM 957 CA CYS A 61 13.508 -5.593 4.441 1.00 0.00 C ATOM 958 C CYS A 61 14.091 -4.448 5.272 1.00 0.00 C ATOM 959 O CYS A 61 15.279 -4.398 5.528 1.00 0.00 O ATOM 960 CB CYS A 61 13.731 -6.927 5.158 1.00 0.00 C ATOM 961 SG CYS A 61 12.651 -8.195 4.454 1.00 0.00 S ATOM 0 H CYS A 61 14.496 -6.664 2.877 1.00 0.00 H new ATOM 0 HA CYS A 61 12.449 -5.383 4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 61 14.773 -7.231 5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.528 -6.815 6.223 1.00 0.00 H new ATOM 966 N ARG A 62 13.270 -3.530 5.700 1.00 0.00 N ATOM 967 CA ARG A 62 13.785 -2.394 6.516 1.00 0.00 C ATOM 968 C ARG A 62 13.820 -2.782 7.996 1.00 0.00 C ATOM 969 O ARG A 62 13.329 -2.068 8.848 1.00 0.00 O ATOM 970 CB ARG A 62 12.792 -1.257 6.278 1.00 0.00 C ATOM 971 CG ARG A 62 13.547 -0.014 5.801 1.00 0.00 C ATOM 972 CD ARG A 62 13.793 0.923 6.987 1.00 0.00 C ATOM 973 NE ARG A 62 12.947 2.118 6.713 1.00 0.00 N ATOM 974 CZ ARG A 62 11.649 2.032 6.810 1.00 0.00 C ATOM 975 NH1 ARG A 62 11.111 1.439 7.840 1.00 0.00 N ATOM 976 NH2 ARG A 62 10.889 2.539 5.879 1.00 0.00 N ATOM 0 H ARG A 62 12.266 -3.517 5.521 1.00 0.00 H new ATOM 0 HA ARG A 62 14.801 -2.110 6.240 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.053 -1.555 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.249 -1.036 7.197 1.00 0.00 H new ATOM 0 HG2 ARG A 62 14.496 -0.303 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.972 0.500 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.515 0.450 7.929 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.846 1.194 7.065 1.00 0.00 H new ATOM 0 HE ARG A 62 13.382 3.002 6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.705 1.043 8.568 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.096 1.371 7.917 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.310 3.003 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.874 2.471 5.956 1.00 0.00 H new ATOM 990 N ALA A 63 14.399 -3.909 8.310 1.00 0.00 N ATOM 991 CA ALA A 63 14.468 -4.345 9.734 1.00 0.00 C ATOM 992 C ALA A 63 15.516 -5.448 9.900 1.00 0.00 C ATOM 993 CB ALA A 63 13.071 -4.879 10.053 1.00 0.00 C ATOM 0 H ALA A 63 14.828 -4.548 7.640 1.00 0.00 H new ATOM 0 HA ALA A 63 14.756 -3.532 10.401 1.00 0.00 H new ATOM 0 HB1 ALA A 63 13.040 -5.221 11.088 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.337 -4.086 9.911 1.00 0.00 H new ATOM 0 HB3 ALA A 63 12.839 -5.711 9.389 1.00 0.00 H new TER 999 ALA A 63