USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot 20:sc= 0.73 USER MOD Single : A 10 HIS : no HD1:sc= -0.564 K(o=-0.56,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.54) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.349 K(o=-0.35,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 33:sc= -0.411! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0659 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.515 K(o=-0.52,f=-2.8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.807 -3.683 -6.876 1.00 0.00 N ATOM 2 CA THR A 6 -10.368 -2.264 -6.840 1.00 0.00 C ATOM 3 C THR A 6 -9.072 -2.107 -6.051 1.00 0.00 C ATOM 4 O THR A 6 -8.587 -3.058 -5.437 1.00 0.00 O ATOM 5 CB THR A 6 -11.478 -1.427 -6.200 1.00 0.00 C ATOM 6 OG1 THR A 6 -12.745 -2.022 -6.419 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.540 -0.011 -6.730 1.00 0.00 C ATOM 0 HA THR A 6 -10.177 -1.923 -7.858 1.00 0.00 H new ATOM 0 HB THR A 6 -11.236 -1.391 -5.138 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.628 -2.969 -6.641 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.348 0.528 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.594 0.493 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.723 -0.032 -7.804 1.00 0.00 H new ATOM 15 N CYS A 7 -8.515 -0.901 -6.072 1.00 0.00 N ATOM 16 CA CYS A 7 -7.275 -0.618 -5.359 1.00 0.00 C ATOM 17 C CYS A 7 -7.435 -0.866 -3.866 1.00 0.00 C ATOM 18 O CYS A 7 -8.442 -0.495 -3.263 1.00 0.00 O ATOM 19 CB CYS A 7 -6.831 0.825 -5.609 1.00 0.00 C ATOM 20 SG CYS A 7 -5.667 1.013 -6.998 1.00 0.00 S ATOM 0 H CYS A 7 -8.903 -0.103 -6.575 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.508 -1.293 -5.738 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.712 1.437 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.365 1.213 -4.703 1.00 0.00 H new ATOM 25 N ILE A 8 -6.432 -1.506 -3.289 1.00 0.00 N ATOM 26 CA ILE A 8 -6.430 -1.833 -1.878 1.00 0.00 C ATOM 27 C ILE A 8 -6.037 -0.624 -1.030 1.00 0.00 C ATOM 28 O ILE A 8 -5.591 0.397 -1.553 1.00 0.00 O ATOM 29 CB ILE A 8 -5.467 -3.015 -1.621 1.00 0.00 C ATOM 30 CG1 ILE A 8 -6.199 -4.148 -0.906 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.236 -2.580 -0.840 1.00 0.00 C ATOM 32 CD1 ILE A 8 -6.136 -5.464 -1.649 1.00 0.00 C ATOM 0 H ILE A 8 -5.597 -1.813 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.440 -2.123 -1.587 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.120 -3.380 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.770 -4.279 0.087 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.243 -3.866 -0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.584 -3.439 -0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.699 -1.817 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.542 -2.172 0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.676 -6.226 -1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.591 -5.349 -2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.095 -5.767 -1.764 1.00 0.00 H new ATOM 44 N GLY A 9 -6.207 -0.750 0.283 1.00 0.00 N ATOM 45 CA GLY A 9 -5.866 0.336 1.183 1.00 0.00 C ATOM 46 C GLY A 9 -4.478 0.187 1.775 1.00 0.00 C ATOM 47 O GLY A 9 -3.547 0.882 1.370 1.00 0.00 O ATOM 0 H GLY A 9 -6.575 -1.585 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.928 1.282 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.598 0.379 1.989 1.00 0.00 H new ATOM 51 N HIS A 10 -4.340 -0.721 2.737 1.00 0.00 N ATOM 52 CA HIS A 10 -3.054 -0.955 3.384 1.00 0.00 C ATOM 53 C HIS A 10 -3.087 -2.230 4.222 1.00 0.00 C ATOM 54 O HIS A 10 -3.989 -2.426 5.036 1.00 0.00 O ATOM 55 CB HIS A 10 -2.682 0.237 4.267 1.00 0.00 C ATOM 56 CG HIS A 10 -3.640 0.471 5.392 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.000 0.607 5.207 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.432 0.591 6.725 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.586 0.801 6.375 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.656 0.794 7.313 1.00 0.00 N ATOM 0 H HIS A 10 -5.101 -1.305 3.084 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.301 -1.074 2.605 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.685 0.077 4.677 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.633 1.134 3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.480 0.537 7.232 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.645 0.941 6.536 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.820 0.919 8.312 1.00 0.00 H new ATOM 69 N TYR A 11 -2.096 -3.093 4.016 1.00 0.00 N ATOM 70 CA TYR A 11 -2.009 -4.348 4.752 1.00 0.00 C ATOM 71 C TYR A 11 -3.224 -5.226 4.479 1.00 0.00 C ATOM 72 O TYR A 11 -4.051 -5.456 5.362 1.00 0.00 O ATOM 73 CB TYR A 11 -1.881 -4.076 6.251 1.00 0.00 C ATOM 74 CG TYR A 11 -0.543 -3.494 6.642 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.324 -2.123 6.607 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.503 -4.316 7.043 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.899 -1.586 6.959 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.729 -3.786 7.399 1.00 0.00 C ATOM 79 CZ TYR A 11 1.921 -2.422 7.356 1.00 0.00 C ATOM 80 OH TYR A 11 3.141 -1.890 7.708 1.00 0.00 O ATOM 0 H TYR A 11 -1.342 -2.945 3.345 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.120 -4.880 4.412 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.671 -3.390 6.557 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.038 -5.007 6.796 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.124 -1.465 6.299 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.356 -5.385 7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.054 -0.518 6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.532 -4.438 7.709 1.00 0.00 H new ATOM 0 HH TYR A 11 3.751 -2.613 7.964 1.00 0.00 H new ATOM 90 N GLN A 12 -3.322 -5.715 3.248 1.00 0.00 N ATOM 91 CA GLN A 12 -4.434 -6.574 2.856 1.00 0.00 C ATOM 92 C GLN A 12 -3.931 -7.816 2.130 1.00 0.00 C ATOM 93 O GLN A 12 -2.761 -7.900 1.766 1.00 0.00 O ATOM 94 CB GLN A 12 -5.409 -5.805 1.962 1.00 0.00 C ATOM 95 CG GLN A 12 -6.864 -6.193 2.178 1.00 0.00 C ATOM 96 CD GLN A 12 -7.741 -5.003 2.516 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.316 -4.081 3.211 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.976 -5.018 2.024 1.00 0.00 N ATOM 0 H GLN A 12 -2.647 -5.532 2.506 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.954 -6.890 3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.295 -4.737 2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.146 -5.977 0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.245 -6.676 1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.925 -6.925 2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.288 -5.803 1.452 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.612 -4.245 2.219 1.00 0.00 H new ATOM 107 N LYS A 13 -4.823 -8.781 1.927 1.00 0.00 N ATOM 108 CA LYS A 13 -4.462 -10.020 1.248 1.00 0.00 C ATOM 109 C LYS A 13 -4.430 -9.827 -0.264 1.00 0.00 C ATOM 110 O LYS A 13 -5.404 -9.371 -0.863 1.00 0.00 O ATOM 111 CB LYS A 13 -5.451 -11.130 1.611 1.00 0.00 C ATOM 112 CG LYS A 13 -5.213 -11.730 2.988 1.00 0.00 C ATOM 113 CD LYS A 13 -6.507 -11.841 3.781 1.00 0.00 C ATOM 114 CE LYS A 13 -7.515 -12.737 3.079 1.00 0.00 C ATOM 115 NZ LYS A 13 -8.307 -13.545 4.047 1.00 0.00 N ATOM 0 H LYS A 13 -5.798 -8.729 2.222 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.464 -10.307 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.464 -10.731 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.388 -11.921 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.764 -12.718 2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.501 -11.113 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.294 -12.239 4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.936 -10.849 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.189 -12.125 2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.993 -13.403 2.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.983 -14.142 3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.666 -14.148 4.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.826 -12.910 4.687 1.00 0.00 H new ATOM 129 N CYS A 14 -3.301 -10.177 -0.874 1.00 0.00 N ATOM 130 CA CYS A 14 -3.139 -10.042 -2.317 1.00 0.00 C ATOM 131 C CYS A 14 -2.473 -11.281 -2.906 1.00 0.00 C ATOM 132 O CYS A 14 -1.738 -11.196 -3.890 1.00 0.00 O ATOM 133 CB CYS A 14 -2.310 -8.798 -2.648 1.00 0.00 C ATOM 134 SG CYS A 14 -0.862 -8.554 -1.567 1.00 0.00 S ATOM 0 H CYS A 14 -2.486 -10.556 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.130 -9.936 -2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.970 -8.866 -3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.952 -7.919 -2.581 1.00 0.00 H new ATOM 139 N VAL A 15 -2.732 -12.433 -2.295 1.00 0.00 N ATOM 140 CA VAL A 15 -2.156 -13.690 -2.757 1.00 0.00 C ATOM 141 C VAL A 15 -3.022 -14.338 -3.832 1.00 0.00 C ATOM 142 O VAL A 15 -2.623 -14.426 -4.993 1.00 0.00 O ATOM 143 CB VAL A 15 -1.973 -14.686 -1.595 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.183 -15.903 -2.053 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.290 -14.010 -0.416 1.00 0.00 C ATOM 0 H VAL A 15 -3.337 -12.521 -1.479 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.181 -13.449 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.958 -15.023 -1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.064 -16.595 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.717 -16.400 -2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.201 -15.588 -2.406 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.169 -14.728 0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.311 -13.643 -0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.900 -13.174 -0.073 1.00 0.00 H new ATOM 155 N ASN A 16 -4.206 -14.795 -3.438 1.00 0.00 N ATOM 156 CA ASN A 16 -5.126 -15.440 -4.368 1.00 0.00 C ATOM 157 C ASN A 16 -5.787 -14.418 -5.288 1.00 0.00 C ATOM 158 O ASN A 16 -6.049 -14.700 -6.458 1.00 0.00 O ATOM 159 CB ASN A 16 -6.196 -16.219 -3.602 1.00 0.00 C ATOM 160 CG ASN A 16 -6.874 -15.376 -2.539 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.714 -14.530 -2.844 1.00 0.00 O ATOM 162 ND2 ASN A 16 -6.509 -15.603 -1.282 1.00 0.00 N ATOM 0 H ASN A 16 -4.551 -14.731 -2.480 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.550 -16.132 -4.983 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.945 -16.587 -4.303 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.741 -17.092 -3.134 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.930 -15.066 -0.524 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.808 -16.315 -1.075 1.00 0.00 H new ATOM 169 N ALA A 17 -6.056 -13.232 -4.753 1.00 0.00 N ATOM 170 CA ALA A 17 -6.688 -12.172 -5.529 1.00 0.00 C ATOM 171 C ALA A 17 -5.652 -11.353 -6.292 1.00 0.00 C ATOM 172 O ALA A 17 -4.449 -11.554 -6.131 1.00 0.00 O ATOM 173 CB ALA A 17 -7.509 -11.270 -4.618 1.00 0.00 C ATOM 0 H ALA A 17 -5.847 -12.981 -3.787 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.351 -12.637 -6.258 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.976 -10.483 -5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.282 -11.859 -4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.858 -10.822 -3.867 1.00 0.00 H new ATOM 179 N ASP A 18 -6.129 -10.430 -7.120 1.00 0.00 N ATOM 180 CA ASP A 18 -5.244 -9.577 -7.908 1.00 0.00 C ATOM 181 C ASP A 18 -4.282 -8.814 -7.003 1.00 0.00 C ATOM 182 O ASP A 18 -4.194 -9.087 -5.806 1.00 0.00 O ATOM 183 CB ASP A 18 -6.067 -8.598 -8.751 1.00 0.00 C ATOM 184 CG ASP A 18 -6.231 -9.067 -10.183 1.00 0.00 C ATOM 185 OD1 ASP A 18 -5.277 -8.909 -10.973 1.00 0.00 O ATOM 186 OD2 ASP A 18 -7.316 -9.592 -10.515 1.00 0.00 O ATOM 0 H ASP A 18 -7.123 -10.253 -7.264 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.658 -10.211 -8.574 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.050 -8.470 -8.298 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.584 -7.621 -8.744 1.00 0.00 H new ATOM 191 N LYS A 19 -3.558 -7.858 -7.579 1.00 0.00 N ATOM 192 CA LYS A 19 -2.602 -7.066 -6.814 1.00 0.00 C ATOM 193 C LYS A 19 -2.805 -5.567 -7.046 1.00 0.00 C ATOM 194 O LYS A 19 -1.864 -4.855 -7.398 1.00 0.00 O ATOM 195 CB LYS A 19 -1.172 -7.462 -7.187 1.00 0.00 C ATOM 196 CG LYS A 19 -0.115 -6.865 -6.272 1.00 0.00 C ATOM 197 CD LYS A 19 1.269 -7.406 -6.593 1.00 0.00 C ATOM 198 CE LYS A 19 1.763 -6.911 -7.943 1.00 0.00 C ATOM 199 NZ LYS A 19 2.743 -5.798 -7.801 1.00 0.00 N ATOM 0 H LYS A 19 -3.615 -7.615 -8.568 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.770 -7.270 -5.757 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.088 -8.549 -7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.973 -7.148 -8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.115 -5.780 -6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.362 -7.088 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.969 -7.102 -5.815 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.244 -8.496 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.226 -7.736 -8.485 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.915 -6.574 -8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.056 -5.489 -8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.294 -5.001 -7.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.564 -6.126 -7.254 1.00 0.00 H new ATOM 213 N PRO A 20 -4.035 -5.059 -6.844 1.00 0.00 N ATOM 214 CA PRO A 20 -4.341 -3.645 -7.027 1.00 0.00 C ATOM 215 C PRO A 20 -4.078 -2.836 -5.763 1.00 0.00 C ATOM 216 O PRO A 20 -4.873 -2.860 -4.824 1.00 0.00 O ATOM 217 CB PRO A 20 -5.831 -3.674 -7.339 1.00 0.00 C ATOM 218 CG PRO A 20 -6.354 -4.812 -6.529 1.00 0.00 C ATOM 219 CD PRO A 20 -5.229 -5.816 -6.417 1.00 0.00 C ATOM 0 HA PRO A 20 -3.729 -3.175 -7.797 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.313 -2.736 -7.065 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.012 -3.827 -8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.670 -4.472 -5.543 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.226 -5.259 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.124 -6.186 -5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.402 -6.683 -7.055 1.00 0.00 H new ATOM 227 N CYS A 21 -2.958 -2.125 -5.740 1.00 0.00 N ATOM 228 CA CYS A 21 -2.593 -1.314 -4.585 1.00 0.00 C ATOM 229 C CYS A 21 -2.218 0.102 -5.009 1.00 0.00 C ATOM 230 O CYS A 21 -1.085 0.361 -5.415 1.00 0.00 O ATOM 231 CB CYS A 21 -1.433 -1.960 -3.826 1.00 0.00 C ATOM 232 SG CYS A 21 -1.855 -3.548 -3.038 1.00 0.00 S ATOM 0 H CYS A 21 -2.287 -2.093 -6.507 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.459 -1.256 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.604 -2.118 -4.516 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.083 -1.268 -3.060 1.00 0.00 H new ATOM 237 N CYS A 22 -3.180 1.014 -4.914 1.00 0.00 N ATOM 238 CA CYS A 22 -2.954 2.406 -5.288 1.00 0.00 C ATOM 239 C CYS A 22 -2.019 3.092 -4.297 1.00 0.00 C ATOM 240 O CYS A 22 -1.539 2.471 -3.350 1.00 0.00 O ATOM 241 CB CYS A 22 -4.284 3.158 -5.356 1.00 0.00 C ATOM 242 SG CYS A 22 -5.160 2.978 -6.945 1.00 0.00 S ATOM 0 H CYS A 22 -4.123 0.815 -4.581 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.484 2.420 -6.271 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.931 2.803 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.100 4.217 -5.172 1.00 0.00 H new ATOM 247 N SER A 23 -1.767 4.377 -4.523 1.00 0.00 N ATOM 248 CA SER A 23 -0.891 5.150 -3.651 1.00 0.00 C ATOM 249 C SER A 23 -1.689 6.169 -2.845 1.00 0.00 C ATOM 250 O SER A 23 -2.830 6.485 -3.181 1.00 0.00 O ATOM 251 CB SER A 23 0.185 5.862 -4.473 1.00 0.00 C ATOM 252 OG SER A 23 1.080 6.574 -3.637 1.00 0.00 O ATOM 0 H SER A 23 -2.157 4.905 -5.303 1.00 0.00 H new ATOM 0 HA SER A 23 -0.410 4.460 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.738 5.132 -5.064 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.286 6.550 -5.176 1.00 0.00 H new ATOM 0 HG SER A 23 1.182 6.098 -2.786 1.00 0.00 H new ATOM 258 N LYS A 24 -1.080 6.681 -1.779 1.00 0.00 N ATOM 259 CA LYS A 24 -1.735 7.665 -0.926 1.00 0.00 C ATOM 260 C LYS A 24 -0.803 8.836 -0.632 1.00 0.00 C ATOM 261 O LYS A 24 0.294 8.653 -0.104 1.00 0.00 O ATOM 262 CB LYS A 24 -2.185 7.015 0.383 1.00 0.00 C ATOM 263 CG LYS A 24 -3.219 5.916 0.194 1.00 0.00 C ATOM 264 CD LYS A 24 -4.612 6.383 0.587 1.00 0.00 C ATOM 265 CE LYS A 24 -5.103 5.682 1.845 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.573 5.829 2.028 1.00 0.00 N ATOM 0 H LYS A 24 -0.135 6.431 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.609 8.044 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.314 6.600 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.599 7.783 1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.223 5.595 -0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.943 5.049 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.603 7.461 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.305 6.191 -0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.848 4.623 1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.587 6.092 2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.866 5.337 2.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.814 6.838 2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.068 5.415 1.212 1.00 0.00 H new ATOM 280 N THR A 25 -1.248 10.041 -0.977 1.00 0.00 N ATOM 281 CA THR A 25 -0.453 11.241 -0.749 1.00 0.00 C ATOM 282 C THR A 25 -0.874 11.936 0.542 1.00 0.00 C ATOM 283 O THR A 25 -2.027 12.341 0.694 1.00 0.00 O ATOM 284 CB THR A 25 -0.597 12.204 -1.930 1.00 0.00 C ATOM 285 OG1 THR A 25 0.027 13.443 -1.645 1.00 0.00 O ATOM 286 CG2 THR A 25 -2.037 12.489 -2.296 1.00 0.00 C ATOM 0 H THR A 25 -2.153 10.211 -1.415 1.00 0.00 H new ATOM 0 HA THR A 25 0.591 10.943 -0.656 1.00 0.00 H new ATOM 0 HB THR A 25 -0.117 11.704 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.074 14.044 -2.412 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.068 13.178 -3.140 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.534 11.558 -2.569 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.547 12.937 -1.443 1.00 0.00 H new ATOM 294 N VAL A 26 0.068 12.070 1.470 1.00 0.00 N ATOM 295 CA VAL A 26 -0.205 12.715 2.748 1.00 0.00 C ATOM 296 C VAL A 26 0.467 14.083 2.826 1.00 0.00 C ATOM 297 O VAL A 26 1.669 14.209 2.595 1.00 0.00 O ATOM 298 CB VAL A 26 0.275 11.851 3.929 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.159 12.463 5.252 1.00 0.00 C ATOM 300 CG2 VAL A 26 -0.246 10.427 3.797 1.00 0.00 C ATOM 0 H VAL A 26 1.027 11.740 1.360 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.286 12.838 2.816 1.00 0.00 H new ATOM 0 HB VAL A 26 1.364 11.819 3.910 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.190 11.838 6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.268 13.461 5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.247 12.529 5.283 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.104 9.832 4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.336 10.438 3.788 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.121 9.990 2.868 1.00 0.00 H new ATOM 310 N ARG A 27 -0.318 15.104 3.154 1.00 0.00 N ATOM 311 CA ARG A 27 0.200 16.463 3.263 1.00 0.00 C ATOM 312 C ARG A 27 -0.143 17.069 4.620 1.00 0.00 C ATOM 313 O ARG A 27 -1.314 17.186 4.979 1.00 0.00 O ATOM 314 CB ARG A 27 -0.363 17.338 2.143 1.00 0.00 C ATOM 315 CG ARG A 27 0.171 16.983 0.765 1.00 0.00 C ATOM 316 CD ARG A 27 -0.811 17.367 -0.330 1.00 0.00 C ATOM 317 NE ARG A 27 -1.323 18.724 -0.155 1.00 0.00 N ATOM 318 CZ ARG A 27 -2.427 19.181 -0.740 1.00 0.00 C ATOM 319 NH1 ARG A 27 -3.138 18.393 -1.538 1.00 0.00 N ATOM 320 NH2 ARG A 27 -2.823 20.428 -0.527 1.00 0.00 N ATOM 0 H ARG A 27 -1.315 15.016 3.349 1.00 0.00 H new ATOM 0 HA ARG A 27 1.285 16.420 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.449 17.250 2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.129 18.381 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.120 17.493 0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.372 15.913 0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.321 17.287 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.643 16.663 -0.334 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.803 19.359 0.451 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.838 17.432 -1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.984 18.748 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.281 21.038 0.086 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.669 20.778 -0.976 1.00 0.00 H new ATOM 334 N TYR A 28 0.886 17.452 5.369 1.00 0.00 N ATOM 335 CA TYR A 28 0.693 18.048 6.686 1.00 0.00 C ATOM 336 C TYR A 28 1.574 19.281 6.859 1.00 0.00 C ATOM 337 O TYR A 28 1.095 20.349 7.238 1.00 0.00 O ATOM 338 CB TYR A 28 1.004 17.024 7.780 1.00 0.00 C ATOM 339 CG TYR A 28 -0.224 16.343 8.340 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.070 15.610 7.516 1.00 0.00 C ATOM 341 CD2 TYR A 28 -0.538 16.432 9.690 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.195 14.987 8.023 1.00 0.00 C ATOM 343 CE2 TYR A 28 -1.661 15.811 10.203 1.00 0.00 C ATOM 344 CZ TYR A 28 -2.485 15.090 9.367 1.00 0.00 C ATOM 345 OH TYR A 28 -3.603 14.469 9.875 1.00 0.00 O ATOM 0 H TYR A 28 1.862 17.360 5.086 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.349 18.355 6.771 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.677 16.267 7.377 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.535 17.522 8.592 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.845 15.526 6.463 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.106 16.995 10.349 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.844 14.422 7.370 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.892 15.891 11.255 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.662 14.639 10.838 1.00 0.00 H new ATOM 355 N GLY A 29 2.863 19.125 6.578 1.00 0.00 N ATOM 356 CA GLY A 29 3.789 20.235 6.709 1.00 0.00 C ATOM 357 C GLY A 29 4.128 20.868 5.374 1.00 0.00 C ATOM 358 O GLY A 29 3.946 22.071 5.186 1.00 0.00 O ATOM 0 H GLY A 29 3.283 18.251 6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.356 20.990 7.366 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.705 19.886 7.185 1.00 0.00 H new ATOM 362 N ASP A 30 4.623 20.058 4.445 1.00 0.00 N ATOM 363 CA ASP A 30 4.988 20.546 3.120 1.00 0.00 C ATOM 364 C ASP A 30 4.674 19.503 2.050 1.00 0.00 C ATOM 365 O ASP A 30 4.159 18.427 2.351 1.00 0.00 O ATOM 366 CB ASP A 30 6.473 20.906 3.078 1.00 0.00 C ATOM 367 CG ASP A 30 6.739 22.319 3.558 1.00 0.00 C ATOM 368 OD1 ASP A 30 5.895 23.202 3.300 1.00 0.00 O ATOM 369 OD2 ASP A 30 7.792 22.542 4.193 1.00 0.00 O ATOM 0 H ASP A 30 4.781 19.060 4.585 1.00 0.00 H new ATOM 0 HA ASP A 30 4.399 21.440 2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.032 20.204 3.697 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.842 20.796 2.058 1.00 0.00 H new ATOM 374 N SER A 31 4.988 19.833 0.802 1.00 0.00 N ATOM 375 CA SER A 31 4.740 18.926 -0.313 1.00 0.00 C ATOM 376 C SER A 31 5.615 17.681 -0.207 1.00 0.00 C ATOM 377 O SER A 31 6.659 17.586 -0.852 1.00 0.00 O ATOM 378 CB SER A 31 5.002 19.635 -1.643 1.00 0.00 C ATOM 379 OG SER A 31 6.033 20.599 -1.513 1.00 0.00 O ATOM 0 H SER A 31 5.414 20.721 0.537 1.00 0.00 H new ATOM 0 HA SER A 31 3.695 18.619 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.279 18.902 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.088 20.120 -1.987 1.00 0.00 H new ATOM 0 HG SER A 31 6.182 21.037 -2.377 1.00 0.00 H new ATOM 385 N LYS A 32 5.182 16.728 0.613 1.00 0.00 N ATOM 386 CA LYS A 32 5.926 15.488 0.803 1.00 0.00 C ATOM 387 C LYS A 32 5.682 14.524 -0.353 1.00 0.00 C ATOM 388 O LYS A 32 4.949 14.837 -1.291 1.00 0.00 O ATOM 389 CB LYS A 32 5.529 14.829 2.126 1.00 0.00 C ATOM 390 CG LYS A 32 6.423 15.220 3.292 1.00 0.00 C ATOM 391 CD LYS A 32 7.846 14.723 3.096 1.00 0.00 C ATOM 392 CE LYS A 32 8.866 15.759 3.537 1.00 0.00 C ATOM 393 NZ LYS A 32 10.012 15.849 2.590 1.00 0.00 N ATOM 0 H LYS A 32 4.321 16.791 1.156 1.00 0.00 H new ATOM 0 HA LYS A 32 6.988 15.731 0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.499 15.098 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.556 13.746 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.427 16.305 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.017 14.809 4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.992 13.803 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.005 14.479 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.383 16.733 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.235 15.505 4.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.685 16.567 2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.489 14.927 2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.663 16.117 1.647 1.00 0.00 H new ATOM 407 N ASN A 33 6.301 13.350 -0.279 1.00 0.00 N ATOM 408 CA ASN A 33 6.151 12.340 -1.319 1.00 0.00 C ATOM 409 C ASN A 33 4.859 11.552 -1.130 1.00 0.00 C ATOM 410 O ASN A 33 4.055 11.861 -0.251 1.00 0.00 O ATOM 411 CB ASN A 33 7.349 11.388 -1.311 1.00 0.00 C ATOM 412 CG ASN A 33 7.763 10.966 -2.708 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.352 11.571 -3.699 1.00 0.00 O ATOM 414 ND2 ASN A 33 8.579 9.923 -2.794 1.00 0.00 N ATOM 0 H ASN A 33 6.911 13.075 0.491 1.00 0.00 H new ATOM 0 HA ASN A 33 6.107 12.849 -2.282 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.191 11.872 -0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.102 10.503 -0.725 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.890 9.593 -3.708 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.895 9.451 -1.947 1.00 0.00 H new ATOM 421 N VAL A 34 4.666 10.532 -1.962 1.00 0.00 N ATOM 422 CA VAL A 34 3.473 9.700 -1.885 1.00 0.00 C ATOM 423 C VAL A 34 3.752 8.407 -1.126 1.00 0.00 C ATOM 424 O VAL A 34 4.873 8.172 -0.674 1.00 0.00 O ATOM 425 CB VAL A 34 2.939 9.352 -3.287 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.286 10.567 -3.928 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.058 8.815 -4.166 1.00 0.00 C ATOM 0 H VAL A 34 5.321 10.263 -2.696 1.00 0.00 H new ATOM 0 HA VAL A 34 2.720 10.278 -1.350 1.00 0.00 H new ATOM 0 HB VAL A 34 2.183 8.574 -3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.915 10.301 -4.918 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.455 10.903 -3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.019 11.369 -4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.662 8.574 -5.153 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.839 9.569 -4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.476 7.916 -3.714 1.00 0.00 H new ATOM 437 N ARG A 35 2.726 7.574 -0.989 1.00 0.00 N ATOM 438 CA ARG A 35 2.862 6.304 -0.282 1.00 0.00 C ATOM 439 C ARG A 35 2.458 5.138 -1.178 1.00 0.00 C ATOM 440 O ARG A 35 1.294 5.007 -1.558 1.00 0.00 O ATOM 441 CB ARG A 35 2.009 6.311 0.989 1.00 0.00 C ATOM 442 CG ARG A 35 2.785 5.942 2.243 1.00 0.00 C ATOM 443 CD ARG A 35 3.788 7.023 2.616 1.00 0.00 C ATOM 444 NE ARG A 35 4.028 7.072 4.056 1.00 0.00 N ATOM 445 CZ ARG A 35 3.124 7.481 4.945 1.00 0.00 C ATOM 446 NH1 ARG A 35 1.922 7.875 4.546 1.00 0.00 N ATOM 447 NH2 ARG A 35 3.425 7.495 6.236 1.00 0.00 N ATOM 0 H ARG A 35 1.792 7.754 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 35 3.909 6.178 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.574 7.302 1.119 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.181 5.613 0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.091 5.787 3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.307 4.999 2.085 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.729 6.839 2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.421 7.991 2.276 1.00 0.00 H new ATOM 0 HE ARG A 35 4.941 6.776 4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.686 7.866 3.554 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.234 8.187 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.348 7.193 6.548 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.734 7.808 6.918 1.00 0.00 H new ATOM 461 N LYS A 36 3.427 4.291 -1.512 1.00 0.00 N ATOM 462 CA LYS A 36 3.174 3.135 -2.363 1.00 0.00 C ATOM 463 C LYS A 36 2.735 1.933 -1.531 1.00 0.00 C ATOM 464 O LYS A 36 2.794 1.962 -0.302 1.00 0.00 O ATOM 465 CB LYS A 36 4.427 2.786 -3.171 1.00 0.00 C ATOM 466 CG LYS A 36 4.200 2.781 -4.674 1.00 0.00 C ATOM 467 CD LYS A 36 3.715 1.425 -5.160 1.00 0.00 C ATOM 468 CE LYS A 36 4.125 1.168 -6.602 1.00 0.00 C ATOM 469 NZ LYS A 36 2.956 1.196 -7.524 1.00 0.00 N ATOM 0 H LYS A 36 4.395 4.384 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 36 2.368 3.389 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.214 3.502 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.786 1.804 -2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.468 3.545 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.128 3.041 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.122 0.642 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.629 1.374 -5.075 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.851 1.920 -6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.620 0.199 -6.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.277 1.017 -8.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.275 0.462 -7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.499 2.129 -7.477 1.00 0.00 H new ATOM 483 N PHE A 37 2.294 0.878 -2.210 1.00 0.00 N ATOM 484 CA PHE A 37 1.845 -0.333 -1.533 1.00 0.00 C ATOM 485 C PHE A 37 2.103 -1.566 -2.396 1.00 0.00 C ATOM 486 O PHE A 37 1.375 -1.827 -3.354 1.00 0.00 O ATOM 487 CB PHE A 37 0.356 -0.233 -1.199 1.00 0.00 C ATOM 488 CG PHE A 37 0.080 0.425 0.124 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.045 -0.324 1.290 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.146 1.790 0.200 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.209 0.279 2.508 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.401 2.396 1.414 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.432 1.641 2.570 1.00 0.00 C ATOM 0 H PHE A 37 2.238 0.838 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 37 2.412 -0.434 -0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.148 0.328 -1.986 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.075 -1.234 -1.195 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.218 -1.389 1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.122 2.386 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.233 -0.314 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.576 3.461 1.460 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.630 2.114 3.520 1.00 0.00 H new ATOM 503 N ILE A 38 3.145 -2.317 -2.052 1.00 0.00 N ATOM 504 CA ILE A 38 3.499 -3.519 -2.796 1.00 0.00 C ATOM 505 C ILE A 38 2.973 -4.773 -2.103 1.00 0.00 C ATOM 506 O ILE A 38 2.622 -4.738 -0.924 1.00 0.00 O ATOM 507 CB ILE A 38 5.023 -3.645 -2.963 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.706 -3.660 -1.595 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.558 -2.503 -3.817 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.165 -4.053 -1.653 1.00 0.00 C ATOM 0 H ILE A 38 3.758 -2.114 -1.263 1.00 0.00 H new ATOM 0 HA ILE A 38 3.036 -3.429 -3.779 1.00 0.00 H new ATOM 0 HB ILE A 38 5.243 -4.585 -3.469 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.622 -2.671 -1.145 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.177 -4.353 -0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.638 -2.605 -3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.089 -2.534 -4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.331 -1.552 -3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.585 -4.042 -0.647 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.256 -5.055 -2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.708 -3.346 -2.280 1.00 0.00 H new ATOM 522 N CYS A 39 2.923 -5.877 -2.841 1.00 0.00 N ATOM 523 CA CYS A 39 2.442 -7.141 -2.296 1.00 0.00 C ATOM 524 C CYS A 39 3.609 -8.054 -1.932 1.00 0.00 C ATOM 525 O CYS A 39 4.290 -8.587 -2.808 1.00 0.00 O ATOM 526 CB CYS A 39 1.526 -7.839 -3.301 1.00 0.00 C ATOM 527 SG CYS A 39 0.683 -9.316 -2.643 1.00 0.00 S ATOM 0 H CYS A 39 3.210 -5.922 -3.819 1.00 0.00 H new ATOM 0 HA CYS A 39 1.876 -6.926 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.774 -7.128 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.114 -8.128 -4.172 1.00 0.00 H new ATOM 532 N ASP A 40 3.833 -8.231 -0.634 1.00 0.00 N ATOM 533 CA ASP A 40 4.918 -9.078 -0.154 1.00 0.00 C ATOM 534 C ASP A 40 4.414 -10.483 0.167 1.00 0.00 C ATOM 535 O ASP A 40 3.455 -10.651 0.921 1.00 0.00 O ATOM 536 CB ASP A 40 5.563 -8.461 1.088 1.00 0.00 C ATOM 537 CG ASP A 40 6.667 -7.482 0.739 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.712 -7.927 0.220 1.00 0.00 O ATOM 539 OD2 ASP A 40 6.486 -6.271 0.985 1.00 0.00 O ATOM 0 H ASP A 40 3.277 -7.799 0.104 1.00 0.00 H new ATOM 0 HA ASP A 40 5.664 -9.151 -0.946 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.800 -7.950 1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.969 -9.254 1.715 1.00 0.00 H new ATOM 544 N ARG A 41 5.069 -11.486 -0.411 1.00 0.00 N ATOM 545 CA ARG A 41 4.690 -12.877 -0.189 1.00 0.00 C ATOM 546 C ARG A 41 5.844 -13.668 0.422 1.00 0.00 C ATOM 547 O ARG A 41 5.904 -14.891 0.298 1.00 0.00 O ATOM 548 CB ARG A 41 4.254 -13.524 -1.506 1.00 0.00 C ATOM 549 CG ARG A 41 2.875 -14.162 -1.443 1.00 0.00 C ATOM 550 CD ARG A 41 2.852 -15.516 -2.135 1.00 0.00 C ATOM 551 NE ARG A 41 2.240 -15.445 -3.460 1.00 0.00 N ATOM 552 CZ ARG A 41 2.900 -15.109 -4.568 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.192 -14.811 -4.518 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.263 -15.070 -5.730 1.00 0.00 N ATOM 0 H ARG A 41 5.865 -11.361 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 41 3.855 -12.892 0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.260 -12.769 -2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.984 -14.283 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.575 -14.280 -0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.146 -13.501 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.870 -15.894 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.302 -16.228 -1.520 1.00 0.00 H new ATOM 0 HE ARG A 41 1.248 -15.666 -3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.688 -14.838 -3.627 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.690 -14.555 -5.371 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.270 -15.297 -5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.766 -14.813 -6.579 1.00 0.00 H new ATOM 568 N ASP A 42 6.759 -12.965 1.083 1.00 0.00 N ATOM 569 CA ASP A 42 7.907 -13.606 1.711 1.00 0.00 C ATOM 570 C ASP A 42 7.673 -13.801 3.206 1.00 0.00 C ATOM 571 O ASP A 42 8.593 -13.659 4.011 1.00 0.00 O ATOM 572 CB ASP A 42 9.171 -12.773 1.484 1.00 0.00 C ATOM 573 CG ASP A 42 10.436 -13.549 1.790 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.626 -14.632 1.198 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.239 -13.074 2.621 1.00 0.00 O ATOM 0 H ASP A 42 6.727 -11.952 1.197 1.00 0.00 H new ATOM 0 HA ASP A 42 8.039 -14.586 1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.198 -12.433 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.134 -11.882 2.111 1.00 0.00 H new ATOM 580 N GLY A 43 6.437 -14.126 3.569 1.00 0.00 N ATOM 581 CA GLY A 43 6.107 -14.333 4.966 1.00 0.00 C ATOM 582 C GLY A 43 4.632 -14.613 5.182 1.00 0.00 C ATOM 583 O GLY A 43 4.267 -15.419 6.039 1.00 0.00 O ATOM 0 H GLY A 43 5.659 -14.250 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.692 -15.167 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.393 -13.450 5.538 1.00 0.00 H new ATOM 587 N GLU A 44 3.784 -13.947 4.407 1.00 0.00 N ATOM 588 CA GLU A 44 2.341 -14.129 4.522 1.00 0.00 C ATOM 589 C GLU A 44 1.659 -13.976 3.166 1.00 0.00 C ATOM 590 O GLU A 44 0.992 -14.894 2.689 1.00 0.00 O ATOM 591 CB GLU A 44 1.757 -13.124 5.516 1.00 0.00 C ATOM 592 CG GLU A 44 1.815 -13.592 6.962 1.00 0.00 C ATOM 593 CD GLU A 44 0.458 -13.568 7.639 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.437 -14.321 7.202 1.00 0.00 O ATOM 595 OE2 GLU A 44 0.291 -12.795 8.605 1.00 0.00 O ATOM 0 H GLU A 44 4.070 -13.277 3.693 1.00 0.00 H new ATOM 0 HA GLU A 44 2.157 -15.140 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.297 -12.181 5.426 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.719 -12.923 5.249 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.216 -14.605 6.996 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.505 -12.957 7.518 1.00 0.00 H new ATOM 602 N GLY A 45 1.827 -12.809 2.552 1.00 0.00 N ATOM 603 CA GLY A 45 1.219 -12.556 1.259 1.00 0.00 C ATOM 604 C GLY A 45 0.188 -11.446 1.313 1.00 0.00 C ATOM 605 O GLY A 45 -0.962 -11.635 0.913 1.00 0.00 O ATOM 0 H GLY A 45 2.374 -12.034 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.995 -12.293 0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.747 -13.470 0.897 1.00 0.00 H new ATOM 609 N VAL A 46 0.599 -10.284 1.810 1.00 0.00 N ATOM 610 CA VAL A 46 -0.299 -9.141 1.917 1.00 0.00 C ATOM 611 C VAL A 46 0.334 -7.883 1.333 1.00 0.00 C ATOM 612 O VAL A 46 1.554 -7.794 1.199 1.00 0.00 O ATOM 613 CB VAL A 46 -0.689 -8.867 3.383 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.489 -10.029 3.951 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.550 -8.600 4.224 1.00 0.00 C ATOM 0 H VAL A 46 1.547 -10.110 2.144 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.194 -9.393 1.348 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.318 -7.977 3.412 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.755 -9.816 4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.397 -10.167 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.889 -10.938 3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.255 -8.409 5.256 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.207 -9.469 4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.077 -7.731 3.830 1.00 0.00 H new ATOM 625 N CYS A 47 -0.504 -6.908 0.996 1.00 0.00 N ATOM 626 CA CYS A 47 -0.025 -5.651 0.438 1.00 0.00 C ATOM 627 C CYS A 47 0.262 -4.654 1.553 1.00 0.00 C ATOM 628 O CYS A 47 -0.632 -4.296 2.319 1.00 0.00 O ATOM 629 CB CYS A 47 -1.051 -5.070 -0.536 1.00 0.00 C ATOM 630 SG CYS A 47 -0.367 -3.833 -1.685 1.00 0.00 S ATOM 0 H CYS A 47 -1.517 -6.965 1.100 1.00 0.00 H new ATOM 0 HA CYS A 47 0.899 -5.846 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.489 -5.884 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.859 -4.613 0.034 1.00 0.00 H new ATOM 635 N VAL A 48 1.516 -4.219 1.643 1.00 0.00 N ATOM 636 CA VAL A 48 1.929 -3.271 2.671 1.00 0.00 C ATOM 637 C VAL A 48 2.526 -2.010 2.051 1.00 0.00 C ATOM 638 O VAL A 48 2.894 -2.001 0.877 1.00 0.00 O ATOM 639 CB VAL A 48 2.961 -3.900 3.625 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.296 -4.926 4.530 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.099 -4.532 2.839 1.00 0.00 C ATOM 0 H VAL A 48 2.265 -4.509 1.014 1.00 0.00 H new ATOM 0 HA VAL A 48 1.036 -3.004 3.235 1.00 0.00 H new ATOM 0 HB VAL A 48 3.377 -3.111 4.252 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.041 -5.360 5.197 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.519 -4.441 5.120 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.851 -5.714 3.922 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.818 -4.971 3.530 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.702 -5.309 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.593 -3.769 2.237 1.00 0.00 H new ATOM 651 N PRO A 49 2.631 -0.922 2.837 1.00 0.00 N ATOM 652 CA PRO A 49 3.187 0.348 2.358 1.00 0.00 C ATOM 653 C PRO A 49 4.579 0.183 1.756 1.00 0.00 C ATOM 654 O PRO A 49 5.301 -0.758 2.084 1.00 0.00 O ATOM 655 CB PRO A 49 3.256 1.211 3.620 1.00 0.00 C ATOM 656 CG PRO A 49 2.237 0.630 4.537 1.00 0.00 C ATOM 657 CD PRO A 49 2.217 -0.845 4.251 1.00 0.00 C ATOM 0 HA PRO A 49 2.579 0.779 1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.251 1.182 4.065 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.037 2.255 3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.494 0.822 5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.257 1.075 4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.902 -1.390 4.901 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.225 -1.271 4.404 1.00 0.00 H new ATOM 665 N PHE A 50 4.949 1.107 0.875 1.00 0.00 N ATOM 666 CA PHE A 50 6.256 1.067 0.229 1.00 0.00 C ATOM 667 C PHE A 50 6.629 2.437 -0.330 1.00 0.00 C ATOM 668 O PHE A 50 5.801 3.345 -0.381 1.00 0.00 O ATOM 669 CB PHE A 50 6.265 0.025 -0.891 1.00 0.00 C ATOM 670 CG PHE A 50 7.529 -0.784 -0.942 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.051 -1.349 0.210 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.196 -0.979 -2.142 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.214 -2.094 0.168 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.359 -1.722 -2.190 1.00 0.00 C ATOM 675 CZ PHE A 50 9.870 -2.280 -1.033 1.00 0.00 C ATOM 0 H PHE A 50 4.363 1.892 0.592 1.00 0.00 H new ATOM 0 HA PHE A 50 6.995 0.788 0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.417 -0.647 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.126 0.529 -1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.543 -1.206 1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.802 -0.545 -3.049 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.610 -2.530 1.073 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.869 -1.867 -3.131 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.780 -2.860 -1.068 1.00 0.00 H new ATOM 685 N ASP A 51 7.883 2.577 -0.749 1.00 0.00 N ATOM 686 CA ASP A 51 8.369 3.835 -1.304 1.00 0.00 C ATOM 687 C ASP A 51 8.262 4.959 -0.279 1.00 0.00 C ATOM 688 O ASP A 51 7.171 5.455 0.002 1.00 0.00 O ATOM 689 CB ASP A 51 7.579 4.199 -2.563 1.00 0.00 C ATOM 690 CG ASP A 51 8.374 5.074 -3.512 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.605 6.255 -3.177 1.00 0.00 O ATOM 692 OD2 ASP A 51 8.765 4.578 -4.590 1.00 0.00 O ATOM 0 H ASP A 51 8.581 1.834 -0.715 1.00 0.00 H new ATOM 0 HA ASP A 51 9.419 3.707 -1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.281 3.286 -3.078 1.00 0.00 H new ATOM 0 HB3 ASP A 51 6.663 4.717 -2.277 1.00 0.00 H new ATOM 697 N GLY A 52 9.403 5.357 0.275 1.00 0.00 N ATOM 698 CA GLY A 52 9.416 6.420 1.263 1.00 0.00 C ATOM 699 C GLY A 52 10.748 6.529 1.979 1.00 0.00 C ATOM 700 O GLY A 52 11.020 7.525 2.649 1.00 0.00 O ATOM 0 H GLY A 52 10.318 4.963 0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.190 7.368 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.627 6.242 1.994 1.00 0.00 H new TER 704 GLY A 52