USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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 Set 1.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 ASN : amide:sc= -0.0369 K(o=-0.037,f=0.83) USER MOD Single : A 6 THR OG1 : rot 26:sc= 0.184 USER MOD Single : A 10 HIS : no HD1:sc= -0.0285 X(o=-0.028,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.463 K(o=-0.46,f=-2.7!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 32:sc= -0.471 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 USER MOD Single : A 32 LYS NZ :NH3+ -133:sc= 0.076 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.369 K(o=-0.37,f=-4.7!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.712 -0.665 -6.701 1.00 0.00 N ATOM 2 CA THR A 6 -9.828 -1.690 -7.313 1.00 0.00 C ATOM 3 C THR A 6 -8.467 -1.727 -6.625 1.00 0.00 C ATOM 4 O THR A 6 -7.431 -1.840 -7.280 1.00 0.00 O ATOM 5 CB THR A 6 -9.660 -1.365 -8.799 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.922 -1.240 -9.431 1.00 0.00 O ATOM 7 CG2 THR A 6 -8.870 -2.411 -9.555 1.00 0.00 C ATOM 0 HA THR A 6 -10.283 -2.673 -7.192 1.00 0.00 H new ATOM 0 HB THR A 6 -9.109 -0.425 -8.828 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.596 -0.982 -8.768 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.788 -2.119 -10.602 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.873 -2.496 -9.123 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.379 -3.372 -9.485 1.00 0.00 H new ATOM 15 N CYS A 7 -8.478 -1.631 -5.300 1.00 0.00 N ATOM 16 CA CYS A 7 -7.246 -1.654 -4.521 1.00 0.00 C ATOM 17 C CYS A 7 -7.537 -1.872 -3.044 1.00 0.00 C ATOM 18 O CYS A 7 -8.502 -1.340 -2.495 1.00 0.00 O ATOM 19 CB CYS A 7 -6.458 -0.357 -4.725 1.00 0.00 C ATOM 20 SG CYS A 7 -7.255 1.126 -4.026 1.00 0.00 S ATOM 0 H CYS A 7 -9.327 -1.536 -4.743 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.640 -2.489 -4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.472 -0.471 -4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.305 -0.203 -5.793 1.00 0.00 H new ATOM 25 N ILE A 8 -6.694 -2.679 -2.419 1.00 0.00 N ATOM 26 CA ILE A 8 -6.829 -3.016 -1.018 1.00 0.00 C ATOM 27 C ILE A 8 -6.288 -1.905 -0.117 1.00 0.00 C ATOM 28 O ILE A 8 -5.506 -1.061 -0.553 1.00 0.00 O ATOM 29 CB ILE A 8 -6.094 -4.345 -0.735 1.00 0.00 C ATOM 30 CG1 ILE A 8 -7.045 -5.358 -0.107 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.866 -4.131 0.137 1.00 0.00 C ATOM 32 CD1 ILE A 8 -7.028 -6.696 -0.809 1.00 0.00 C ATOM 0 H ILE A 8 -5.895 -3.119 -2.875 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.889 -3.130 -0.793 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.747 -4.745 -1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.777 -5.500 0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.058 -4.957 -0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.375 -5.088 0.315 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.174 -3.456 -0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.168 -3.695 1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.725 -7.374 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.324 -6.565 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.023 -7.116 -0.768 1.00 0.00 H new ATOM 44 N GLY A 9 -6.709 -1.919 1.144 1.00 0.00 N ATOM 45 CA GLY A 9 -6.262 -0.914 2.090 1.00 0.00 C ATOM 46 C GLY A 9 -4.793 -1.056 2.445 1.00 0.00 C ATOM 47 O GLY A 9 -3.935 -0.427 1.824 1.00 0.00 O ATOM 0 H GLY A 9 -7.353 -2.610 1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.436 0.077 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.860 -0.985 2.999 1.00 0.00 H new ATOM 51 N HIS A 10 -4.503 -1.878 3.449 1.00 0.00 N ATOM 52 CA HIS A 10 -3.127 -2.093 3.886 1.00 0.00 C ATOM 53 C HIS A 10 -2.986 -3.417 4.633 1.00 0.00 C ATOM 54 O HIS A 10 -3.841 -3.778 5.442 1.00 0.00 O ATOM 55 CB HIS A 10 -2.676 -0.940 4.784 1.00 0.00 C ATOM 56 CG HIS A 10 -3.534 -0.756 5.997 1.00 0.00 C ATOM 57 ND1 HIS A 10 -4.610 0.106 6.035 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.471 -1.329 7.223 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.170 0.055 7.229 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.499 -0.807 7.968 1.00 0.00 N ATOM 0 H HIS A 10 -5.200 -2.405 3.974 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.494 -2.132 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.648 -1.117 5.100 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.677 -0.017 4.204 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.747 -2.060 7.553 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.032 0.623 7.547 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.710 -1.047 8.937 1.00 0.00 H new ATOM 69 N TYR A 11 -1.902 -4.136 4.354 1.00 0.00 N ATOM 70 CA TYR A 11 -1.646 -5.418 4.999 1.00 0.00 C ATOM 71 C TYR A 11 -2.777 -6.401 4.723 1.00 0.00 C ATOM 72 O TYR A 11 -3.407 -6.916 5.647 1.00 0.00 O ATOM 73 CB TYR A 11 -1.464 -5.230 6.505 1.00 0.00 C ATOM 74 CG TYR A 11 -0.104 -4.687 6.878 1.00 0.00 C ATOM 75 CD1 TYR A 11 0.133 -3.319 6.909 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.943 -5.542 7.194 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.375 -2.818 7.246 1.00 0.00 C ATOM 78 CE2 TYR A 11 2.188 -5.050 7.533 1.00 0.00 C ATOM 79 CZ TYR A 11 2.400 -3.687 7.557 1.00 0.00 C ATOM 80 OH TYR A 11 3.638 -3.192 7.893 1.00 0.00 O ATOM 0 H TYR A 11 -1.187 -3.851 3.685 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.726 -5.829 4.583 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.233 -4.552 6.875 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.615 -6.187 7.005 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.667 -2.636 6.666 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.781 -6.610 7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.543 -1.751 7.266 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.992 -5.729 7.778 1.00 0.00 H new ATOM 0 HH TYR A 11 4.247 -3.936 8.085 1.00 0.00 H new ATOM 90 N GLN A 12 -3.026 -6.659 3.445 1.00 0.00 N ATOM 91 CA GLN A 12 -4.080 -7.586 3.047 1.00 0.00 C ATOM 92 C GLN A 12 -3.505 -8.731 2.221 1.00 0.00 C ATOM 93 O GLN A 12 -2.337 -8.705 1.842 1.00 0.00 O ATOM 94 CB GLN A 12 -5.165 -6.853 2.258 1.00 0.00 C ATOM 95 CG GLN A 12 -6.464 -6.686 3.029 1.00 0.00 C ATOM 96 CD GLN A 12 -7.603 -7.493 2.435 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.458 -8.686 2.163 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.745 -6.847 2.232 1.00 0.00 N ATOM 0 H GLN A 12 -2.514 -6.241 2.668 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.528 -8.004 3.949 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.793 -5.870 1.970 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.366 -7.400 1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.309 -6.990 4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.740 -5.632 3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.821 -5.859 2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.546 -7.339 1.836 1.00 0.00 H new ATOM 107 N LYS A 13 -4.330 -9.736 1.949 1.00 0.00 N ATOM 108 CA LYS A 13 -3.891 -10.893 1.177 1.00 0.00 C ATOM 109 C LYS A 13 -3.877 -10.586 -0.316 1.00 0.00 C ATOM 110 O LYS A 13 -4.904 -10.244 -0.903 1.00 0.00 O ATOM 111 CB LYS A 13 -4.801 -12.090 1.455 1.00 0.00 C ATOM 112 CG LYS A 13 -4.160 -13.431 1.136 1.00 0.00 C ATOM 113 CD LYS A 13 -5.016 -14.249 0.182 1.00 0.00 C ATOM 114 CE LYS A 13 -5.056 -15.715 0.585 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.022 -16.491 -0.241 1.00 0.00 N ATOM 0 H LYS A 13 -5.304 -9.773 2.251 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.874 -11.136 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.093 -12.077 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.714 -11.985 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.177 -13.269 0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.007 -13.990 2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.029 -13.848 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.621 -14.160 -0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.061 -16.147 0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.331 -15.795 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.020 -17.485 0.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.976 -16.095 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.745 -16.436 -1.242 1.00 0.00 H new ATOM 129 N CYS A 14 -2.701 -10.717 -0.924 1.00 0.00 N ATOM 130 CA CYS A 14 -2.538 -10.457 -2.349 1.00 0.00 C ATOM 131 C CYS A 14 -2.487 -11.762 -3.140 1.00 0.00 C ATOM 132 O CYS A 14 -1.975 -11.799 -4.260 1.00 0.00 O ATOM 133 CB CYS A 14 -1.261 -9.650 -2.592 1.00 0.00 C ATOM 134 SG CYS A 14 -1.199 -8.815 -4.210 1.00 0.00 S ATOM 0 H CYS A 14 -1.845 -11.003 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.398 -9.882 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.163 -8.901 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.402 -10.316 -2.507 1.00 0.00 H new ATOM 139 N VAL A 15 -3.020 -12.831 -2.554 1.00 0.00 N ATOM 140 CA VAL A 15 -3.034 -14.134 -3.208 1.00 0.00 C ATOM 141 C VAL A 15 -4.449 -14.523 -3.627 1.00 0.00 C ATOM 142 O VAL A 15 -4.793 -15.704 -3.669 1.00 0.00 O ATOM 143 CB VAL A 15 -2.464 -15.234 -2.289 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.247 -16.524 -3.068 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.170 -14.770 -1.634 1.00 0.00 C ATOM 0 H VAL A 15 -3.447 -12.819 -1.628 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.404 -14.049 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.189 -15.433 -1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.845 -17.288 -2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.197 -16.865 -3.479 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.544 -16.344 -3.881 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.784 -15.560 -0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.435 -14.539 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.363 -13.878 -1.038 1.00 0.00 H new ATOM 155 N ASN A 16 -5.264 -13.521 -3.935 1.00 0.00 N ATOM 156 CA ASN A 16 -6.642 -13.756 -4.352 1.00 0.00 C ATOM 157 C ASN A 16 -7.097 -12.694 -5.348 1.00 0.00 C ATOM 158 O ASN A 16 -8.279 -12.357 -5.417 1.00 0.00 O ATOM 159 CB ASN A 16 -7.570 -13.763 -3.136 1.00 0.00 C ATOM 160 CG ASN A 16 -8.783 -14.651 -3.341 1.00 0.00 C ATOM 161 OD1 ASN A 16 -9.677 -14.329 -4.123 1.00 0.00 O ATOM 162 ND2 ASN A 16 -8.819 -15.776 -2.635 1.00 0.00 N ATOM 0 H ASN A 16 -4.995 -12.538 -3.904 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.687 -14.729 -4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.016 -14.105 -2.261 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.899 -12.745 -2.927 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.610 -16.413 -2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.055 -16.003 -1.998 1.00 0.00 H new ATOM 169 N ALA A 17 -6.148 -12.169 -6.119 1.00 0.00 N ATOM 170 CA ALA A 17 -6.448 -11.144 -7.111 1.00 0.00 C ATOM 171 C ALA A 17 -5.198 -10.766 -7.898 1.00 0.00 C ATOM 172 O ALA A 17 -4.162 -11.422 -7.788 1.00 0.00 O ATOM 173 CB ALA A 17 -7.044 -9.916 -6.439 1.00 0.00 C ATOM 0 H ALA A 17 -5.165 -12.438 -6.075 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.179 -11.550 -7.810 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.263 -9.159 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.964 -10.193 -5.925 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.332 -9.515 -5.718 1.00 0.00 H new ATOM 179 N ASP A 18 -5.300 -9.703 -8.690 1.00 0.00 N ATOM 180 CA ASP A 18 -4.175 -9.238 -9.493 1.00 0.00 C ATOM 181 C ASP A 18 -3.101 -8.611 -8.609 1.00 0.00 C ATOM 182 O ASP A 18 -2.076 -9.231 -8.326 1.00 0.00 O ATOM 183 CB ASP A 18 -4.650 -8.227 -10.539 1.00 0.00 C ATOM 184 CG ASP A 18 -4.956 -8.877 -11.873 1.00 0.00 C ATOM 185 OD1 ASP A 18 -4.066 -9.563 -12.417 1.00 0.00 O ATOM 186 OD2 ASP A 18 -6.086 -8.700 -12.375 1.00 0.00 O ATOM 0 H ASP A 18 -6.150 -9.148 -8.793 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.743 -10.099 -10.004 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.542 -7.720 -10.172 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.884 -7.464 -10.677 1.00 0.00 H new ATOM 191 N LYS A 19 -3.344 -7.378 -8.176 1.00 0.00 N ATOM 192 CA LYS A 19 -2.400 -6.666 -7.322 1.00 0.00 C ATOM 193 C LYS A 19 -3.018 -5.373 -6.786 1.00 0.00 C ATOM 194 O LYS A 19 -2.444 -4.294 -6.923 1.00 0.00 O ATOM 195 CB LYS A 19 -1.114 -6.361 -8.096 1.00 0.00 C ATOM 196 CG LYS A 19 0.050 -7.265 -7.721 1.00 0.00 C ATOM 197 CD LYS A 19 0.940 -7.551 -8.918 1.00 0.00 C ATOM 198 CE LYS A 19 2.173 -6.661 -8.922 1.00 0.00 C ATOM 199 NZ LYS A 19 3.389 -7.398 -9.364 1.00 0.00 N ATOM 0 H LYS A 19 -4.187 -6.851 -8.403 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.157 -7.304 -6.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.310 -6.459 -9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.830 -5.324 -7.918 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.638 -6.795 -6.933 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.332 -8.203 -7.317 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.245 -8.597 -8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.375 -7.396 -9.838 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.004 -5.810 -9.582 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.335 -6.261 -7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.207 -6.756 -9.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.565 -8.195 -8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.245 -7.758 -10.329 1.00 0.00 H new ATOM 213 N PRO A 20 -4.207 -5.469 -6.166 1.00 0.00 N ATOM 214 CA PRO A 20 -4.905 -4.306 -5.610 1.00 0.00 C ATOM 215 C PRO A 20 -4.188 -3.723 -4.397 1.00 0.00 C ATOM 216 O PRO A 20 -4.098 -4.365 -3.351 1.00 0.00 O ATOM 217 CB PRO A 20 -6.268 -4.870 -5.202 1.00 0.00 C ATOM 218 CG PRO A 20 -6.021 -6.319 -4.967 1.00 0.00 C ATOM 219 CD PRO A 20 -4.966 -6.717 -5.959 1.00 0.00 C ATOM 0 HA PRO A 20 -4.964 -3.487 -6.327 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.646 -4.382 -4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.011 -4.717 -5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.686 -6.498 -3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.932 -6.900 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -4.331 -7.515 -5.573 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.404 -7.080 -6.889 1.00 0.00 H new ATOM 227 N CYS A 21 -3.688 -2.501 -4.541 1.00 0.00 N ATOM 228 CA CYS A 21 -2.984 -1.829 -3.454 1.00 0.00 C ATOM 229 C CYS A 21 -3.098 -0.313 -3.592 1.00 0.00 C ATOM 230 O CYS A 21 -2.435 0.293 -4.433 1.00 0.00 O ATOM 231 CB CYS A 21 -1.512 -2.244 -3.435 1.00 0.00 C ATOM 232 SG CYS A 21 -1.240 -3.998 -3.019 1.00 0.00 S ATOM 0 H CYS A 21 -3.757 -1.955 -5.400 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.447 -2.127 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.076 -2.042 -4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.980 -1.624 -2.714 1.00 0.00 H new ATOM 237 N CYS A 22 -3.943 0.290 -2.763 1.00 0.00 N ATOM 238 CA CYS A 22 -4.145 1.735 -2.798 1.00 0.00 C ATOM 239 C CYS A 22 -2.885 2.470 -2.351 1.00 0.00 C ATOM 240 O CYS A 22 -1.850 1.853 -2.100 1.00 0.00 O ATOM 241 CB CYS A 22 -5.322 2.133 -1.904 1.00 0.00 C ATOM 242 SG CYS A 22 -6.781 1.049 -2.054 1.00 0.00 S ATOM 0 H CYS A 22 -4.498 -0.197 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.368 2.018 -3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.990 2.134 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.617 3.154 -2.145 1.00 0.00 H new ATOM 247 N SER A 23 -2.981 3.791 -2.254 1.00 0.00 N ATOM 248 CA SER A 23 -1.850 4.612 -1.838 1.00 0.00 C ATOM 249 C SER A 23 -2.326 5.849 -1.083 1.00 0.00 C ATOM 250 O SER A 23 -3.384 6.403 -1.384 1.00 0.00 O ATOM 251 CB SER A 23 -1.020 5.028 -3.053 1.00 0.00 C ATOM 252 OG SER A 23 0.025 4.104 -3.301 1.00 0.00 O ATOM 0 H SER A 23 -3.831 4.317 -2.458 1.00 0.00 H new ATOM 0 HA SER A 23 -1.227 4.018 -1.169 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.664 5.097 -3.930 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.600 6.020 -2.887 1.00 0.00 H new ATOM 0 HG SER A 23 -0.260 3.207 -3.027 1.00 0.00 H new ATOM 258 N LYS A 24 -1.540 6.277 -0.101 1.00 0.00 N ATOM 259 CA LYS A 24 -1.884 7.448 0.698 1.00 0.00 C ATOM 260 C LYS A 24 -0.864 8.565 0.493 1.00 0.00 C ATOM 261 O LYS A 24 0.248 8.507 1.018 1.00 0.00 O ATOM 262 CB LYS A 24 -1.961 7.075 2.179 1.00 0.00 C ATOM 263 CG LYS A 24 -3.098 6.123 2.509 1.00 0.00 C ATOM 264 CD LYS A 24 -4.302 6.865 3.069 1.00 0.00 C ATOM 265 CE LYS A 24 -5.607 6.265 2.572 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.737 7.231 2.666 1.00 0.00 N ATOM 0 H LYS A 24 -0.661 5.831 0.161 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.859 7.808 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.018 6.619 2.480 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.077 7.984 2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.390 5.579 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.756 5.383 3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.277 6.832 4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.250 7.915 2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.488 5.946 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.842 5.375 3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.608 6.782 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.868 7.517 3.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.525 8.070 2.089 1.00 0.00 H new ATOM 280 N THR A 25 -1.252 9.581 -0.271 1.00 0.00 N ATOM 281 CA THR A 25 -0.374 10.712 -0.544 1.00 0.00 C ATOM 282 C THR A 25 -0.859 11.964 0.180 1.00 0.00 C ATOM 283 O THR A 25 -1.704 12.699 -0.332 1.00 0.00 O ATOM 284 CB THR A 25 -0.300 10.975 -2.049 1.00 0.00 C ATOM 285 OG1 THR A 25 0.351 12.207 -2.311 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.657 11.022 -2.715 1.00 0.00 C ATOM 0 H THR A 25 -2.170 9.644 -0.712 1.00 0.00 H new ATOM 0 HA THR A 25 0.622 10.464 -0.176 1.00 0.00 H new ATOM 0 HB THR A 25 0.260 10.136 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.390 12.357 -3.279 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.533 11.212 -3.781 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.165 10.068 -2.573 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.253 11.820 -2.271 1.00 0.00 H new ATOM 294 N VAL A 26 -0.320 12.199 1.372 1.00 0.00 N ATOM 295 CA VAL A 26 -0.699 13.362 2.165 1.00 0.00 C ATOM 296 C VAL A 26 -0.013 14.624 1.655 1.00 0.00 C ATOM 297 O VAL A 26 0.897 14.557 0.829 1.00 0.00 O ATOM 298 CB VAL A 26 -0.348 13.166 3.652 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.257 12.123 4.283 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.114 12.773 3.806 1.00 0.00 C ATOM 0 H VAL A 26 0.380 11.600 1.809 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.779 13.474 2.065 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.504 14.111 4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.994 11.998 5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.294 12.449 4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.136 11.173 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.345 12.639 4.863 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.298 11.840 3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.747 13.558 3.393 1.00 0.00 H new ATOM 310 N ARG A 27 -0.456 15.775 2.151 1.00 0.00 N ATOM 311 CA ARG A 27 0.116 17.053 1.745 1.00 0.00 C ATOM 312 C ARG A 27 0.212 18.009 2.929 1.00 0.00 C ATOM 313 O ARG A 27 -0.210 17.683 4.039 1.00 0.00 O ATOM 314 CB ARG A 27 -0.727 17.682 0.635 1.00 0.00 C ATOM 315 CG ARG A 27 -2.188 17.872 1.014 1.00 0.00 C ATOM 316 CD ARG A 27 -3.121 17.457 -0.114 1.00 0.00 C ATOM 317 NE ARG A 27 -4.110 16.477 0.328 1.00 0.00 N ATOM 318 CZ ARG A 27 -5.212 16.175 -0.355 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.469 16.774 -1.511 1.00 0.00 N ATOM 320 NH2 ARG A 27 -6.059 15.273 0.119 1.00 0.00 N ATOM 0 H ARG A 27 -1.209 15.848 2.835 1.00 0.00 H new ATOM 0 HA ARG A 27 1.122 16.868 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.300 18.649 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.670 17.054 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.412 17.286 1.905 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.365 18.917 1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.632 18.337 -0.505 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.536 17.038 -0.933 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.947 15.996 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.821 17.470 -1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.315 16.539 -2.030 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.867 14.810 1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.903 15.042 -0.404 1.00 0.00 H new ATOM 334 N TYR A 28 0.771 19.190 2.685 1.00 0.00 N ATOM 335 CA TYR A 28 0.922 20.194 3.731 1.00 0.00 C ATOM 336 C TYR A 28 1.455 21.503 3.154 1.00 0.00 C ATOM 337 O TYR A 28 0.947 22.581 3.463 1.00 0.00 O ATOM 338 CB TYR A 28 1.860 19.682 4.827 1.00 0.00 C ATOM 339 CG TYR A 28 1.228 19.658 6.202 1.00 0.00 C ATOM 340 CD1 TYR A 28 1.143 20.815 6.967 1.00 0.00 C ATOM 341 CD2 TYR A 28 0.718 18.480 6.732 1.00 0.00 C ATOM 342 CE1 TYR A 28 0.566 20.798 8.223 1.00 0.00 C ATOM 343 CE2 TYR A 28 0.139 18.455 7.988 1.00 0.00 C ATOM 344 CZ TYR A 28 0.066 19.616 8.728 1.00 0.00 C ATOM 345 OH TYR A 28 -0.509 19.595 9.978 1.00 0.00 O ATOM 0 H TYR A 28 1.127 19.475 1.772 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.060 20.384 4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.190 18.675 4.570 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.749 20.311 4.856 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.534 21.742 6.574 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.774 17.569 6.154 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.507 21.705 8.806 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.254 17.531 8.387 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.811 18.686 10.184 1.00 0.00 H new ATOM 355 N GLY A 29 2.482 21.399 2.317 1.00 0.00 N ATOM 356 CA GLY A 29 3.067 22.581 1.712 1.00 0.00 C ATOM 357 C GLY A 29 4.373 22.284 1.002 1.00 0.00 C ATOM 358 O GLY A 29 4.383 21.667 -0.063 1.00 0.00 O ATOM 0 H GLY A 29 2.919 20.518 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.360 23.009 1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.239 23.332 2.483 1.00 0.00 H new ATOM 362 N ASP A 30 5.479 22.724 1.593 1.00 0.00 N ATOM 363 CA ASP A 30 6.797 22.503 1.013 1.00 0.00 C ATOM 364 C ASP A 30 7.177 21.027 1.070 1.00 0.00 C ATOM 365 O ASP A 30 7.831 20.508 0.166 1.00 0.00 O ATOM 366 CB ASP A 30 7.846 23.340 1.745 1.00 0.00 C ATOM 367 CG ASP A 30 7.716 24.821 1.448 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.939 25.501 2.152 1.00 0.00 O ATOM 369 OD2 ASP A 30 8.389 25.301 0.512 1.00 0.00 O ATOM 0 H ASP A 30 5.488 23.237 2.475 1.00 0.00 H new ATOM 0 HA ASP A 30 6.762 22.810 -0.032 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.751 23.178 2.819 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.842 23.001 1.458 1.00 0.00 H new ATOM 374 N SER A 31 6.764 20.357 2.141 1.00 0.00 N ATOM 375 CA SER A 31 7.061 18.940 2.318 1.00 0.00 C ATOM 376 C SER A 31 5.893 18.076 1.857 1.00 0.00 C ATOM 377 O SER A 31 4.730 18.425 2.062 1.00 0.00 O ATOM 378 CB SER A 31 7.381 18.646 3.785 1.00 0.00 C ATOM 379 OG SER A 31 8.777 18.701 4.025 1.00 0.00 O ATOM 0 H SER A 31 6.223 20.772 2.899 1.00 0.00 H new ATOM 0 HA SER A 31 7.930 18.697 1.707 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.871 19.367 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.002 17.660 4.052 1.00 0.00 H new ATOM 0 HG SER A 31 8.954 18.511 4.970 1.00 0.00 H new ATOM 385 N LYS A 32 6.210 16.945 1.234 1.00 0.00 N ATOM 386 CA LYS A 32 5.186 16.030 0.743 1.00 0.00 C ATOM 387 C LYS A 32 5.618 14.580 0.932 1.00 0.00 C ATOM 388 O LYS A 32 6.744 14.208 0.601 1.00 0.00 O ATOM 389 CB LYS A 32 4.898 16.301 -0.735 1.00 0.00 C ATOM 390 CG LYS A 32 4.727 17.775 -1.060 1.00 0.00 C ATOM 391 CD LYS A 32 4.653 18.011 -2.559 1.00 0.00 C ATOM 392 CE LYS A 32 4.650 19.494 -2.890 1.00 0.00 C ATOM 393 NZ LYS A 32 3.314 20.111 -2.665 1.00 0.00 N ATOM 0 H LYS A 32 7.167 16.641 1.057 1.00 0.00 H new ATOM 0 HA LYS A 32 4.276 16.197 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.713 15.897 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.993 15.766 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.820 18.150 -0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.561 18.340 -0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.501 17.530 -3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.751 17.546 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.393 20.004 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.944 19.634 -3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.059 20.695 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.603 19.363 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.346 20.707 -1.813 1.00 0.00 H new ATOM 407 N ASN A 33 4.715 13.764 1.466 1.00 0.00 N ATOM 408 CA ASN A 33 5.002 12.354 1.701 1.00 0.00 C ATOM 409 C ASN A 33 3.978 11.466 1.001 1.00 0.00 C ATOM 410 O ASN A 33 2.774 11.591 1.230 1.00 0.00 O ATOM 411 CB ASN A 33 5.011 12.056 3.201 1.00 0.00 C ATOM 412 CG ASN A 33 6.201 12.677 3.906 1.00 0.00 C ATOM 413 OD1 ASN A 33 6.876 13.548 3.359 1.00 0.00 O ATOM 414 ND2 ASN A 33 6.464 12.230 5.128 1.00 0.00 N ATOM 0 H ASN A 33 3.778 14.055 1.744 1.00 0.00 H new ATOM 0 HA ASN A 33 5.987 12.137 1.289 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.091 12.431 3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.024 10.977 3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.252 12.610 5.652 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.878 11.506 5.543 1.00 0.00 H new ATOM 421 N VAL A 34 4.463 10.569 0.149 1.00 0.00 N ATOM 422 CA VAL A 34 3.590 9.660 -0.584 1.00 0.00 C ATOM 423 C VAL A 34 3.779 8.222 -0.115 1.00 0.00 C ATOM 424 O VAL A 34 4.861 7.651 -0.251 1.00 0.00 O ATOM 425 CB VAL A 34 3.848 9.732 -2.100 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.801 8.932 -2.860 1.00 0.00 C ATOM 427 CG2 VAL A 34 3.869 11.179 -2.568 1.00 0.00 C ATOM 0 H VAL A 34 5.456 10.452 -0.051 1.00 0.00 H new ATOM 0 HA VAL A 34 2.566 9.974 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 34 4.824 9.293 -2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.001 8.995 -3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.840 7.889 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.811 9.337 -2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.053 11.211 -3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.909 11.646 -2.350 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.661 11.718 -2.048 1.00 0.00 H new ATOM 437 N ARG A 35 2.720 7.643 0.441 1.00 0.00 N ATOM 438 CA ARG A 35 2.768 6.271 0.932 1.00 0.00 C ATOM 439 C ARG A 35 2.281 5.293 -0.132 1.00 0.00 C ATOM 440 O ARG A 35 1.176 5.428 -0.656 1.00 0.00 O ATOM 441 CB ARG A 35 1.919 6.130 2.196 1.00 0.00 C ATOM 442 CG ARG A 35 2.509 5.176 3.221 1.00 0.00 C ATOM 443 CD ARG A 35 3.776 5.739 3.847 1.00 0.00 C ATOM 444 NE ARG A 35 4.920 4.852 3.656 1.00 0.00 N ATOM 445 CZ ARG A 35 6.069 4.971 4.319 1.00 0.00 C ATOM 446 NH1 ARG A 35 6.228 5.936 5.216 1.00 0.00 N ATOM 447 NH2 ARG A 35 7.060 4.122 4.086 1.00 0.00 N ATOM 0 H ARG A 35 1.818 8.103 0.563 1.00 0.00 H new ATOM 0 HA ARG A 35 3.805 6.034 1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.797 7.112 2.653 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.924 5.782 1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.774 4.979 4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.731 4.221 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.995 6.713 3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.614 5.898 4.913 1.00 0.00 H new ATOM 0 HE ARG A 35 4.834 4.097 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.468 6.591 5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.110 6.023 5.721 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.943 3.377 3.399 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.940 4.213 4.594 1.00 0.00 H new ATOM 461 N LYS A 36 3.116 4.306 -0.447 1.00 0.00 N ATOM 462 CA LYS A 36 2.771 3.304 -1.448 1.00 0.00 C ATOM 463 C LYS A 36 2.493 1.954 -0.793 1.00 0.00 C ATOM 464 O LYS A 36 2.789 1.752 0.385 1.00 0.00 O ATOM 465 CB LYS A 36 3.900 3.164 -2.470 1.00 0.00 C ATOM 466 CG LYS A 36 3.479 2.456 -3.747 1.00 0.00 C ATOM 467 CD LYS A 36 4.499 2.654 -4.858 1.00 0.00 C ATOM 468 CE LYS A 36 4.342 1.610 -5.951 1.00 0.00 C ATOM 469 NZ LYS A 36 5.658 1.137 -6.461 1.00 0.00 N ATOM 0 H LYS A 36 4.035 4.180 -0.023 1.00 0.00 H new ATOM 0 HA LYS A 36 1.866 3.634 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.277 4.156 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.725 2.616 -2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.357 1.391 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.509 2.834 -4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.384 3.650 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.506 2.599 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.777 0.762 -5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.764 2.030 -6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.507 0.426 -7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.188 1.941 -6.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.200 0.713 -5.682 1.00 0.00 H new ATOM 483 N PHE A 37 1.920 1.035 -1.564 1.00 0.00 N ATOM 484 CA PHE A 37 1.599 -0.295 -1.058 1.00 0.00 C ATOM 485 C PHE A 37 1.882 -1.360 -2.113 1.00 0.00 C ATOM 486 O PHE A 37 1.200 -1.432 -3.135 1.00 0.00 O ATOM 487 CB PHE A 37 0.133 -0.355 -0.631 1.00 0.00 C ATOM 488 CG PHE A 37 -0.094 0.057 0.795 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.027 -0.863 1.824 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.427 1.365 1.106 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.180 -0.486 3.137 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.635 1.748 2.417 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.512 0.822 3.434 1.00 0.00 C ATOM 0 H PHE A 37 1.669 1.187 -2.541 1.00 0.00 H new ATOM 0 HA PHE A 37 2.231 -0.494 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.454 0.290 -1.285 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.236 -1.371 -0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.286 -1.887 1.597 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.525 2.094 0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.082 -1.213 3.930 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.894 2.771 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.675 1.119 4.459 1.00 0.00 H new ATOM 503 N ILE A 38 2.897 -2.182 -1.862 1.00 0.00 N ATOM 504 CA ILE A 38 3.275 -3.239 -2.791 1.00 0.00 C ATOM 505 C ILE A 38 2.794 -4.602 -2.302 1.00 0.00 C ATOM 506 O ILE A 38 2.394 -4.753 -1.149 1.00 0.00 O ATOM 507 CB ILE A 38 4.802 -3.288 -2.972 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.482 -3.444 -1.613 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.293 -2.031 -3.675 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.795 -4.186 -1.676 1.00 0.00 C ATOM 0 H ILE A 38 3.473 -2.135 -1.021 1.00 0.00 H new ATOM 0 HA ILE A 38 2.800 -3.012 -3.746 1.00 0.00 H new ATOM 0 HB ILE A 38 5.058 -4.147 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.653 -2.456 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.808 -3.971 -0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.375 -2.081 -3.796 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.822 -1.955 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.034 -1.156 -3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.220 -4.259 -0.675 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.628 -5.187 -2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.486 -3.648 -2.325 1.00 0.00 H new ATOM 522 N CYS A 39 2.844 -5.593 -3.188 1.00 0.00 N ATOM 523 CA CYS A 39 2.422 -6.947 -2.846 1.00 0.00 C ATOM 524 C CYS A 39 3.634 -7.845 -2.621 1.00 0.00 C ATOM 525 O CYS A 39 4.329 -8.215 -3.568 1.00 0.00 O ATOM 526 CB CYS A 39 1.541 -7.528 -3.955 1.00 0.00 C ATOM 527 SG CYS A 39 -0.220 -7.079 -3.820 1.00 0.00 S ATOM 0 H CYS A 39 3.172 -5.483 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 39 1.844 -6.901 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.918 -7.188 -4.919 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.630 -8.614 -3.943 1.00 0.00 H new ATOM 532 N ASP A 40 3.887 -8.188 -1.362 1.00 0.00 N ATOM 533 CA ASP A 40 5.021 -9.037 -1.015 1.00 0.00 C ATOM 534 C ASP A 40 4.604 -10.501 -0.935 1.00 0.00 C ATOM 535 O ASP A 40 3.572 -10.831 -0.351 1.00 0.00 O ATOM 536 CB ASP A 40 5.630 -8.595 0.317 1.00 0.00 C ATOM 537 CG ASP A 40 7.118 -8.870 0.392 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.846 -8.461 -0.537 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.556 -9.495 1.381 1.00 0.00 O ATOM 0 H ASP A 40 3.323 -7.891 -0.566 1.00 0.00 H new ATOM 0 HA ASP A 40 5.770 -8.935 -1.801 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.453 -7.529 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.126 -9.113 1.133 1.00 0.00 H new ATOM 544 N ARG A 41 5.417 -11.373 -1.523 1.00 0.00 N ATOM 545 CA ARG A 41 5.137 -12.805 -1.518 1.00 0.00 C ATOM 546 C ARG A 41 6.118 -13.550 -0.616 1.00 0.00 C ATOM 547 O ARG A 41 5.814 -14.633 -0.117 1.00 0.00 O ATOM 548 CB ARG A 41 5.207 -13.365 -2.940 1.00 0.00 C ATOM 549 CG ARG A 41 4.333 -12.614 -3.934 1.00 0.00 C ATOM 550 CD ARG A 41 5.161 -11.718 -4.841 1.00 0.00 C ATOM 551 NE ARG A 41 5.579 -12.406 -6.059 1.00 0.00 N ATOM 552 CZ ARG A 41 4.781 -12.615 -7.104 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.525 -12.185 -7.084 1.00 0.00 N ATOM 554 NH2 ARG A 41 5.240 -13.252 -8.173 1.00 0.00 N ATOM 0 H ARG A 41 6.275 -11.113 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 41 4.130 -12.951 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.241 -13.335 -3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.907 -14.413 -2.924 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.773 -13.327 -4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.603 -12.011 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.580 -10.834 -5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.042 -11.371 -4.301 1.00 0.00 H new ATOM 0 HE ARG A 41 6.539 -12.747 -6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.168 -11.692 -6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.917 -12.347 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.205 -13.582 -8.195 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.628 -13.412 -8.973 1.00 0.00 H new ATOM 568 N ASP A 42 7.295 -12.964 -0.412 1.00 0.00 N ATOM 569 CA ASP A 42 8.320 -13.574 0.428 1.00 0.00 C ATOM 570 C ASP A 42 7.771 -13.898 1.815 1.00 0.00 C ATOM 571 O ASP A 42 8.135 -14.908 2.417 1.00 0.00 O ATOM 572 CB ASP A 42 9.527 -12.643 0.552 1.00 0.00 C ATOM 573 CG ASP A 42 10.794 -13.384 0.934 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.211 -14.279 0.169 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.368 -13.069 1.997 1.00 0.00 O ATOM 0 H ASP A 42 7.562 -12.067 -0.817 1.00 0.00 H new ATOM 0 HA ASP A 42 8.632 -14.505 -0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.683 -12.127 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.317 -11.879 1.300 1.00 0.00 H new ATOM 580 N GLY A 43 6.893 -13.035 2.315 1.00 0.00 N ATOM 581 CA GLY A 43 6.306 -13.250 3.625 1.00 0.00 C ATOM 582 C GLY A 43 5.109 -14.178 3.579 1.00 0.00 C ATOM 583 O GLY A 43 5.246 -15.365 3.286 1.00 0.00 O ATOM 0 H GLY A 43 6.577 -12.191 1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.059 -13.667 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.002 -12.291 4.045 1.00 0.00 H new ATOM 587 N GLU A 44 3.930 -13.635 3.868 1.00 0.00 N ATOM 588 CA GLU A 44 2.703 -14.423 3.855 1.00 0.00 C ATOM 589 C GLU A 44 1.812 -14.023 2.683 1.00 0.00 C ATOM 590 O GLU A 44 0.592 -14.184 2.736 1.00 0.00 O ATOM 591 CB GLU A 44 1.946 -14.247 5.172 1.00 0.00 C ATOM 592 CG GLU A 44 2.727 -14.711 6.390 1.00 0.00 C ATOM 593 CD GLU A 44 2.285 -16.075 6.882 1.00 0.00 C ATOM 594 OE1 GLU A 44 1.220 -16.156 7.529 1.00 0.00 O ATOM 595 OE2 GLU A 44 3.004 -17.062 6.620 1.00 0.00 O ATOM 0 H GLU A 44 3.799 -12.654 4.114 1.00 0.00 H new ATOM 0 HA GLU A 44 2.975 -15.472 3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.688 -13.195 5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.009 -14.801 5.119 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.789 -14.744 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.607 -13.983 7.193 1.00 0.00 H new ATOM 602 N GLY A 45 2.427 -13.501 1.626 1.00 0.00 N ATOM 603 CA GLY A 45 1.672 -13.087 0.458 1.00 0.00 C ATOM 604 C GLY A 45 0.627 -12.038 0.784 1.00 0.00 C ATOM 605 O GLY A 45 -0.571 -12.283 0.639 1.00 0.00 O ATOM 0 H GLY A 45 3.435 -13.358 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.357 -12.692 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.184 -13.957 0.018 1.00 0.00 H new ATOM 609 N VAL A 46 1.078 -10.869 1.227 1.00 0.00 N ATOM 610 CA VAL A 46 0.167 -9.786 1.574 1.00 0.00 C ATOM 611 C VAL A 46 0.705 -8.438 1.107 1.00 0.00 C ATOM 612 O VAL A 46 1.913 -8.260 0.951 1.00 0.00 O ATOM 613 CB VAL A 46 -0.085 -9.720 3.096 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.698 -11.019 3.596 1.00 0.00 C ATOM 615 CG2 VAL A 46 1.204 -9.405 3.842 1.00 0.00 C ATOM 0 H VAL A 46 2.066 -10.648 1.354 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.773 -9.998 1.065 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.793 -8.915 3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.867 -10.951 4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.647 -11.192 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.019 -11.846 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.004 -9.363 4.913 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.940 -10.183 3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.592 -8.443 3.508 1.00 0.00 H new ATOM 625 N CYS A 47 -0.199 -7.486 0.899 1.00 0.00 N ATOM 626 CA CYS A 47 0.186 -6.150 0.465 1.00 0.00 C ATOM 627 C CYS A 47 0.440 -5.257 1.673 1.00 0.00 C ATOM 628 O CYS A 47 -0.443 -5.068 2.509 1.00 0.00 O ATOM 629 CB CYS A 47 -0.899 -5.539 -0.423 1.00 0.00 C ATOM 630 SG CYS A 47 -0.438 -3.937 -1.156 1.00 0.00 S ATOM 0 H CYS A 47 -1.203 -7.616 1.024 1.00 0.00 H new ATOM 0 HA CYS A 47 1.105 -6.228 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.136 -6.239 -1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.807 -5.410 0.166 1.00 0.00 H new ATOM 635 N VAL A 48 1.656 -4.724 1.761 1.00 0.00 N ATOM 636 CA VAL A 48 2.041 -3.859 2.871 1.00 0.00 C ATOM 637 C VAL A 48 2.574 -2.518 2.368 1.00 0.00 C ATOM 638 O VAL A 48 2.869 -2.368 1.181 1.00 0.00 O ATOM 639 CB VAL A 48 3.113 -4.533 3.749 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.537 -5.756 4.448 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.326 -4.911 2.913 1.00 0.00 C ATOM 0 H VAL A 48 2.394 -4.877 1.074 1.00 0.00 H new ATOM 0 HA VAL A 48 1.146 -3.684 3.468 1.00 0.00 H new ATOM 0 HB VAL A 48 3.433 -3.823 4.512 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.308 -6.220 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.701 -5.454 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.189 -6.471 3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.073 -5.386 3.549 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.025 -5.604 2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.751 -4.014 2.462 1.00 0.00 H new ATOM 651 N PRO A 49 2.706 -1.522 3.263 1.00 0.00 N ATOM 652 CA PRO A 49 3.205 -0.191 2.894 1.00 0.00 C ATOM 653 C PRO A 49 4.584 -0.248 2.246 1.00 0.00 C ATOM 654 O PRO A 49 5.327 -1.214 2.427 1.00 0.00 O ATOM 655 CB PRO A 49 3.275 0.554 4.231 1.00 0.00 C ATOM 656 CG PRO A 49 2.322 -0.167 5.121 1.00 0.00 C ATOM 657 CD PRO A 49 2.377 -1.607 4.698 1.00 0.00 C ATOM 0 HA PRO A 49 2.562 0.291 2.158 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.286 0.539 4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.993 1.601 4.115 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.604 -0.056 6.168 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.313 0.232 5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.134 -2.161 5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.426 -2.113 4.864 1.00 0.00 H new ATOM 665 N PHE A 50 4.922 0.792 1.490 1.00 0.00 N ATOM 666 CA PHE A 50 6.212 0.859 0.816 1.00 0.00 C ATOM 667 C PHE A 50 6.556 2.297 0.439 1.00 0.00 C ATOM 668 O PHE A 50 5.818 3.228 0.764 1.00 0.00 O ATOM 669 CB PHE A 50 6.203 -0.020 -0.436 1.00 0.00 C ATOM 670 CG PHE A 50 7.455 -0.834 -0.605 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.982 -1.548 0.458 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.104 -0.882 -1.828 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.133 -2.297 0.305 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.256 -1.629 -1.988 1.00 0.00 C ATOM 675 CZ PHE A 50 9.771 -2.337 -0.919 1.00 0.00 C ATOM 0 H PHE A 50 4.320 1.599 1.329 1.00 0.00 H new ATOM 0 HA PHE A 50 6.973 0.491 1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.345 -0.691 -0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.069 0.612 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.488 -1.519 1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.705 -0.329 -2.666 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.533 -2.850 1.142 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.753 -1.659 -2.947 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.671 -2.921 -1.041 1.00 0.00 H new ATOM 685 N ASP A 51 7.680 2.470 -0.248 1.00 0.00 N ATOM 686 CA ASP A 51 8.123 3.794 -0.671 1.00 0.00 C ATOM 687 C ASP A 51 8.331 4.711 0.530 1.00 0.00 C ATOM 688 O ASP A 51 7.872 4.416 1.634 1.00 0.00 O ATOM 689 CB ASP A 51 7.103 4.415 -1.629 1.00 0.00 C ATOM 690 CG ASP A 51 7.756 5.302 -2.671 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.270 4.761 -3.674 1.00 0.00 O ATOM 692 OD2 ASP A 51 7.752 6.537 -2.486 1.00 0.00 O ATOM 0 H ASP A 51 8.301 1.710 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 51 9.076 3.681 -1.187 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.547 3.621 -2.128 1.00 0.00 H new ATOM 0 HB3 ASP A 51 6.381 5.000 -1.058 1.00 0.00 H new ATOM 697 N GLY A 52 9.024 5.822 0.307 1.00 0.00 N ATOM 698 CA GLY A 52 9.280 6.765 1.379 1.00 0.00 C ATOM 699 C GLY A 52 10.259 6.227 2.404 1.00 0.00 C ATOM 700 O GLY A 52 10.593 6.909 3.372 1.00 0.00 O ATOM 0 H GLY A 52 9.413 6.086 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.672 7.691 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.340 7.012 1.873 1.00 0.00 H new TER 704 GLY A 52