USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 31:sc= 0.273 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0434 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 32:sc= 0.339 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.662 9.456 -17.814 1.00 0.00 N ATOM 2 CA SER A 1 25.990 10.699 -17.093 1.00 0.00 C ATOM 3 C SER A 1 27.399 11.184 -17.495 1.00 0.00 C ATOM 4 O SER A 1 28.357 10.405 -17.423 1.00 0.00 O ATOM 5 CB SER A 1 25.907 10.452 -15.582 1.00 0.00 C ATOM 6 OG SER A 1 26.843 9.464 -15.167 1.00 0.00 O ATOM 0 H1 SER A 1 24.712 9.135 -17.538 1.00 0.00 H new ATOM 0 H2 SER A 1 25.684 9.633 -18.839 1.00 0.00 H new ATOM 0 H3 SER A 1 26.358 8.722 -17.574 1.00 0.00 H new ATOM 0 HA SER A 1 25.273 11.476 -17.359 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.097 11.383 -15.048 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.898 10.134 -15.318 1.00 0.00 H new ATOM 0 HG SER A 1 27.635 9.501 -15.743 1.00 0.00 H new ATOM 14 N LYS A 2 27.499 12.468 -17.901 1.00 0.00 N ATOM 15 CA LYS A 2 28.776 13.119 -18.323 1.00 0.00 C ATOM 16 C LYS A 2 28.778 14.574 -17.791 1.00 0.00 C ATOM 17 O LYS A 2 27.865 15.332 -18.137 1.00 0.00 O ATOM 18 CB LYS A 2 29.084 13.036 -19.850 1.00 0.00 C ATOM 19 CG LYS A 2 28.088 13.592 -20.914 1.00 0.00 C ATOM 20 CD LYS A 2 28.561 13.417 -22.372 1.00 0.00 C ATOM 21 CE LYS A 2 27.571 13.968 -23.410 1.00 0.00 C ATOM 22 NZ LYS A 2 28.090 13.765 -24.771 1.00 0.00 N ATOM 0 H LYS A 2 26.695 13.094 -17.948 1.00 0.00 H new ATOM 0 HA LYS A 2 29.597 12.555 -17.881 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.035 13.545 -20.009 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.243 11.983 -20.084 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.127 13.092 -20.793 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.922 14.652 -20.722 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.521 13.918 -22.496 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.727 12.357 -22.567 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.607 13.470 -23.303 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.402 15.030 -23.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.410 14.142 -25.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.999 14.260 -24.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.229 12.749 -24.942 1.00 0.00 H new ATOM 36 N TYR A 3 29.809 14.937 -16.993 1.00 0.00 N ATOM 37 CA TYR A 3 29.923 16.260 -16.328 1.00 0.00 C ATOM 38 C TYR A 3 30.504 17.301 -17.316 1.00 0.00 C ATOM 39 O TYR A 3 31.614 17.065 -17.808 1.00 0.00 O ATOM 40 CB TYR A 3 30.788 16.124 -15.036 1.00 0.00 C ATOM 41 CG TYR A 3 32.341 15.938 -15.135 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.906 14.806 -15.713 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.196 16.938 -14.675 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.277 14.681 -15.833 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.566 16.792 -14.767 1.00 0.00 C ATOM 46 CZ TYR A 3 35.107 15.669 -15.352 1.00 0.00 C ATOM 47 OH TYR A 3 36.466 15.537 -15.461 1.00 0.00 O ATOM 0 H TYR A 3 30.592 14.316 -16.790 1.00 0.00 H new ATOM 0 HA TYR A 3 28.936 16.614 -16.029 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.608 17.014 -14.433 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.397 15.275 -14.475 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.265 14.015 -16.073 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.783 17.837 -14.242 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.699 13.806 -16.305 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.216 17.562 -14.378 1.00 0.00 H new ATOM 0 HH TYR A 3 36.903 16.323 -15.073 1.00 0.00 H new ATOM 57 N GLU A 4 29.793 18.417 -17.556 1.00 0.00 N ATOM 58 CA GLU A 4 30.349 19.564 -18.320 1.00 0.00 C ATOM 59 C GLU A 4 30.550 20.641 -17.225 1.00 0.00 C ATOM 60 O GLU A 4 29.583 21.320 -16.865 1.00 0.00 O ATOM 61 CB GLU A 4 29.426 19.833 -19.539 1.00 0.00 C ATOM 62 CG GLU A 4 29.717 21.077 -20.392 1.00 0.00 C ATOM 63 CD GLU A 4 28.799 21.185 -21.604 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.911 20.349 -22.527 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.959 22.111 -21.639 1.00 0.00 O ATOM 0 H GLU A 4 28.834 18.555 -17.236 1.00 0.00 H new ATOM 0 HA GLU A 4 31.311 19.453 -18.820 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.469 18.961 -20.192 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.402 19.908 -19.174 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.606 21.969 -19.776 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.754 21.048 -20.728 1.00 0.00 H new ATOM 72 N TYR A 5 31.794 20.724 -16.692 1.00 0.00 N ATOM 73 CA TYR A 5 32.173 21.702 -15.646 1.00 0.00 C ATOM 74 C TYR A 5 33.051 22.712 -16.382 1.00 0.00 C ATOM 75 O TYR A 5 34.088 22.352 -16.954 1.00 0.00 O ATOM 76 CB TYR A 5 32.799 21.033 -14.372 1.00 0.00 C ATOM 77 CG TYR A 5 34.309 20.677 -14.174 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.099 20.160 -15.193 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.922 20.954 -12.950 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.465 20.026 -15.030 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.287 20.829 -12.793 1.00 0.00 C ATOM 82 CZ TYR A 5 37.059 20.356 -13.831 1.00 0.00 C ATOM 83 OH TYR A 5 38.418 20.260 -13.688 1.00 0.00 O ATOM 0 H TYR A 5 32.561 20.115 -16.976 1.00 0.00 H new ATOM 0 HA TYR A 5 31.318 22.208 -15.198 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.537 21.684 -13.538 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.254 20.099 -14.231 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.640 19.859 -16.123 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.318 21.271 -12.113 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.070 19.661 -15.847 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.750 21.102 -11.856 1.00 0.00 H new ATOM 0 HH TYR A 5 38.671 20.531 -12.781 1.00 0.00 H new ATOM 93 N THR A 6 32.570 23.958 -16.367 1.00 0.00 N ATOM 94 CA THR A 6 33.111 25.054 -17.203 1.00 0.00 C ATOM 95 C THR A 6 33.883 26.005 -16.246 1.00 0.00 C ATOM 96 O THR A 6 33.332 26.420 -15.218 1.00 0.00 O ATOM 97 CB THR A 6 31.908 25.718 -17.937 1.00 0.00 C ATOM 98 OG1 THR A 6 30.975 24.753 -18.425 1.00 0.00 O ATOM 99 CG2 THR A 6 32.311 26.513 -19.175 1.00 0.00 C ATOM 0 H THR A 6 31.791 24.245 -15.775 1.00 0.00 H new ATOM 0 HA THR A 6 33.809 24.730 -17.975 1.00 0.00 H new ATOM 0 HB THR A 6 31.479 26.368 -17.174 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.236 25.212 -18.877 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.423 26.946 -19.634 1.00 0.00 H new ATOM 0 HG22 THR A 6 32.997 27.310 -18.888 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.802 25.851 -19.889 1.00 0.00 H new ATOM 107 N ILE A 7 35.138 26.349 -16.613 1.00 0.00 N ATOM 108 CA ILE A 7 36.088 27.026 -15.690 1.00 0.00 C ATOM 109 C ILE A 7 36.675 28.142 -16.645 1.00 0.00 C ATOM 110 O ILE A 7 37.593 27.751 -17.379 1.00 0.00 O ATOM 111 CB ILE A 7 37.103 26.017 -14.976 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.477 24.837 -14.128 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.085 26.754 -14.028 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.980 23.609 -14.882 1.00 0.00 C ATOM 0 H ILE A 7 35.520 26.170 -17.542 1.00 0.00 H new ATOM 0 HA ILE A 7 35.663 27.467 -14.789 1.00 0.00 H new ATOM 0 HB ILE A 7 37.594 25.572 -15.842 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.226 24.508 -13.407 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.641 25.241 -13.557 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.756 26.030 -13.565 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.669 27.476 -14.599 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.522 27.274 -13.253 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.578 22.885 -14.173 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.198 23.904 -15.582 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.808 23.159 -15.430 1.00 0.00 H new HETATM 126 N DPR A 8 36.240 29.461 -16.726 1.00 0.00 N HETATM 127 CA DPR A 8 36.967 30.493 -17.509 1.00 0.00 C HETATM 128 CB DPR A 8 36.551 31.805 -16.820 1.00 0.00 C HETATM 129 CG DPR A 8 35.164 31.572 -16.219 1.00 0.00 C HETATM 130 CD DPR A 8 35.158 30.079 -15.908 1.00 0.00 C HETATM 131 C DPR A 8 36.619 30.424 -19.020 1.00 0.00 C HETATM 132 O DPR A 8 35.439 30.529 -19.374 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.010 32.170 -15.321 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.373 31.839 -16.919 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.191 29.638 -16.151 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.330 29.905 -14.846 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.267 32.078 -16.045 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.528 32.627 -17.536 1.00 0.00 H new HETATM 0 HA DPR A 8 38.050 30.368 -17.510 1.00 0.00 H new ATOM 140 N SER A 9 37.657 30.227 -19.849 1.00 0.00 N ATOM 141 CA SER A 9 37.495 29.918 -21.294 1.00 0.00 C ATOM 142 C SER A 9 37.127 28.449 -21.651 1.00 0.00 C ATOM 143 O SER A 9 36.681 28.252 -22.788 1.00 0.00 O ATOM 144 CB SER A 9 38.801 30.307 -22.010 1.00 0.00 C ATOM 145 OG SER A 9 39.064 31.698 -21.867 1.00 0.00 O ATOM 0 H SER A 9 38.630 30.275 -19.547 1.00 0.00 H new ATOM 0 HA SER A 9 36.633 30.496 -21.626 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.631 29.732 -21.599 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.730 30.053 -23.068 1.00 0.00 H new ATOM 0 HG SER A 9 39.899 31.922 -22.328 1.00 0.00 H new ATOM 151 N TYR A 10 37.339 27.446 -20.759 1.00 0.00 N ATOM 152 CA TYR A 10 37.221 26.007 -21.110 1.00 0.00 C ATOM 153 C TYR A 10 35.827 25.454 -20.726 1.00 0.00 C ATOM 154 O TYR A 10 35.329 25.731 -19.627 1.00 0.00 O ATOM 155 CB TYR A 10 38.337 25.204 -20.373 1.00 0.00 C ATOM 156 CG TYR A 10 39.627 24.981 -21.183 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.747 23.867 -22.010 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.702 25.851 -21.063 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.920 23.618 -22.687 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.875 25.595 -21.745 1.00 0.00 C ATOM 161 CZ TYR A 10 41.987 24.482 -22.555 1.00 0.00 C ATOM 162 OH TYR A 10 43.158 24.232 -23.220 1.00 0.00 O ATOM 0 H TYR A 10 37.594 27.610 -19.785 1.00 0.00 H new ATOM 0 HA TYR A 10 37.340 25.898 -22.188 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.591 25.728 -19.452 1.00 0.00 H new ATOM 0 HB3 TYR A 10 37.934 24.233 -20.086 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.912 23.192 -22.122 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.621 26.727 -20.437 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.004 22.747 -23.320 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.712 26.271 -21.644 1.00 0.00 H new ATOM 0 HH TYR A 10 43.806 24.939 -23.018 1.00 0.00 H new ATOM 172 N THR A 11 35.275 24.605 -21.622 1.00 0.00 N ATOM 173 CA THR A 11 34.094 23.760 -21.350 1.00 0.00 C ATOM 174 C THR A 11 34.747 22.354 -21.259 1.00 0.00 C ATOM 175 O THR A 11 35.088 21.766 -22.295 1.00 0.00 O ATOM 176 CB THR A 11 33.074 23.968 -22.508 1.00 0.00 C ATOM 177 OG1 THR A 11 32.873 25.353 -22.784 1.00 0.00 O ATOM 178 CG2 THR A 11 31.676 23.387 -22.280 1.00 0.00 C ATOM 0 H THR A 11 35.643 24.487 -22.566 1.00 0.00 H new ATOM 0 HA THR A 11 33.511 23.966 -20.453 1.00 0.00 H new ATOM 0 HB THR A 11 33.544 23.429 -23.331 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.229 25.451 -23.516 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.051 23.591 -23.149 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.750 22.310 -22.130 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.231 23.846 -21.397 1.00 0.00 H new ATOM 186 N PHE A 12 34.977 21.874 -20.012 1.00 0.00 N ATOM 187 CA PHE A 12 35.677 20.576 -19.766 1.00 0.00 C ATOM 188 C PHE A 12 34.535 19.528 -19.627 1.00 0.00 C ATOM 189 O PHE A 12 33.778 19.577 -18.646 1.00 0.00 O ATOM 190 CB PHE A 12 36.550 20.593 -18.493 1.00 0.00 C ATOM 191 CG PHE A 12 37.834 21.446 -18.474 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.045 20.922 -18.915 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.837 22.679 -17.832 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.226 21.604 -18.686 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.020 23.341 -17.584 1.00 0.00 C ATOM 196 CZ PHE A 12 40.214 22.807 -18.009 1.00 0.00 C ATOM 0 H PHE A 12 34.692 22.359 -19.161 1.00 0.00 H new ATOM 0 HA PHE A 12 36.368 20.353 -20.579 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.921 20.928 -17.668 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.837 19.564 -18.278 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.063 19.978 -19.439 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.902 23.123 -17.524 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.161 21.194 -19.038 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.009 24.282 -17.054 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.140 23.327 -17.814 1.00 0.00 H new ATOM 206 N ARG A 13 34.410 18.614 -20.613 1.00 0.00 N ATOM 207 CA ARG A 13 33.219 17.726 -20.752 1.00 0.00 C ATOM 208 C ARG A 13 33.735 16.265 -20.866 1.00 0.00 C ATOM 209 O ARG A 13 34.429 15.962 -21.843 1.00 0.00 O ATOM 210 CB ARG A 13 32.241 18.126 -21.920 1.00 0.00 C ATOM 211 CG ARG A 13 32.259 19.520 -22.601 1.00 0.00 C ATOM 212 CD ARG A 13 33.270 19.666 -23.750 1.00 0.00 C ATOM 213 NE ARG A 13 33.141 21.002 -24.384 1.00 0.00 N ATOM 214 CZ ARG A 13 33.706 21.395 -25.555 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.508 20.654 -26.334 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.443 22.622 -25.965 1.00 0.00 N ATOM 0 H ARG A 13 35.119 18.466 -21.331 1.00 0.00 H new ATOM 0 HA ARG A 13 32.594 17.838 -19.866 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.391 17.393 -22.713 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.230 17.981 -21.539 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.261 19.734 -22.985 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.478 20.275 -21.846 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.283 19.532 -23.371 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.102 18.886 -24.493 1.00 0.00 H new ATOM 0 HE ARG A 13 32.573 21.692 -23.893 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.744 19.700 -26.062 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.882 21.045 -27.199 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.839 23.227 -25.408 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.843 22.965 -26.838 1.00 0.00 H new ATOM 230 N GLY A 14 33.381 15.404 -19.886 1.00 0.00 N ATOM 231 CA GLY A 14 33.751 13.963 -19.881 1.00 0.00 C ATOM 232 C GLY A 14 32.947 13.058 -18.863 1.00 0.00 C ATOM 233 O GLY A 14 31.915 13.573 -18.418 1.00 0.00 O ATOM 0 H GLY A 14 32.831 15.684 -19.074 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.607 13.565 -20.886 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.814 13.879 -19.654 1.00 0.00 H new ATOM 237 N PRO A 15 33.288 11.772 -18.447 1.00 0.00 N ATOM 238 CA PRO A 15 32.427 10.967 -17.525 1.00 0.00 C ATOM 239 C PRO A 15 32.717 11.206 -16.001 1.00 0.00 C ATOM 240 O PRO A 15 33.791 11.704 -15.644 1.00 0.00 O ATOM 241 CB PRO A 15 32.690 9.535 -18.028 1.00 0.00 C ATOM 242 CG PRO A 15 34.146 9.514 -18.468 1.00 0.00 C ATOM 243 CD PRO A 15 34.364 10.917 -19.033 1.00 0.00 C ATOM 0 HA PRO A 15 31.372 11.238 -17.557 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.509 8.804 -17.240 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.027 9.283 -18.856 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.815 9.308 -17.633 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.328 8.745 -19.219 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.351 11.295 -18.766 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.308 10.912 -20.122 1.00 0.00 H new ATOM 251 N GLY A 16 31.757 10.802 -15.136 1.00 0.00 N ATOM 252 CA GLY A 16 31.904 10.827 -13.664 1.00 0.00 C ATOM 253 C GLY A 16 31.426 12.173 -13.110 1.00 0.00 C ATOM 254 O GLY A 16 32.049 13.185 -13.438 1.00 0.00 O ATOM 0 H GLY A 16 30.852 10.447 -15.444 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.327 10.016 -13.219 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.947 10.663 -13.392 1.00 0.00 H new ATOM 258 N CYS A 17 30.341 12.164 -12.311 1.00 0.00 N ATOM 259 CA CYS A 17 29.708 13.401 -11.779 1.00 0.00 C ATOM 260 C CYS A 17 30.108 13.685 -10.269 1.00 0.00 C ATOM 261 O CYS A 17 29.301 13.325 -9.398 1.00 0.00 O ATOM 262 CB CYS A 17 28.198 13.332 -12.075 1.00 0.00 C ATOM 263 SG CYS A 17 27.417 14.849 -11.534 1.00 0.00 S ATOM 0 H CYS A 17 29.876 11.306 -12.014 1.00 0.00 H new ATOM 0 HA CYS A 17 30.092 14.285 -12.288 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.032 13.185 -13.142 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.754 12.479 -11.562 1.00 0.00 H new ATOM 268 N PRO A 18 31.253 14.371 -9.889 1.00 0.00 N ATOM 269 CA PRO A 18 31.498 14.838 -8.495 1.00 0.00 C ATOM 270 C PRO A 18 30.804 16.210 -8.167 1.00 0.00 C ATOM 271 O PRO A 18 30.292 16.884 -9.070 1.00 0.00 O ATOM 272 CB PRO A 18 33.045 14.853 -8.472 1.00 0.00 C ATOM 273 CG PRO A 18 33.518 15.223 -9.878 1.00 0.00 C ATOM 274 CD PRO A 18 32.420 14.655 -10.768 1.00 0.00 C ATOM 0 HA PRO A 18 31.065 14.213 -7.714 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.411 15.574 -7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.434 13.878 -8.180 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.619 16.302 -9.999 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.490 14.785 -10.106 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.151 15.365 -11.550 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.758 13.746 -11.266 1.00 0.00 H new ATOM 282 N THR A 19 30.837 16.612 -6.872 1.00 0.00 N ATOM 283 CA THR A 19 30.472 17.983 -6.410 1.00 0.00 C ATOM 284 C THR A 19 31.649 18.968 -6.649 1.00 0.00 C ATOM 285 O THR A 19 32.815 18.561 -6.549 1.00 0.00 O ATOM 286 CB THR A 19 30.073 17.991 -4.903 1.00 0.00 C ATOM 287 OG1 THR A 19 30.797 17.045 -4.121 1.00 0.00 O ATOM 288 CG2 THR A 19 28.582 17.834 -4.659 1.00 0.00 C ATOM 0 H THR A 19 31.119 15.994 -6.111 1.00 0.00 H new ATOM 0 HA THR A 19 29.609 18.306 -6.992 1.00 0.00 H new ATOM 0 HB THR A 19 30.354 18.990 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.504 17.100 -3.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.385 17.849 -3.587 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.047 18.654 -5.138 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.243 16.886 -5.077 1.00 0.00 H new ATOM 296 N VAL A 20 31.320 20.256 -6.947 1.00 0.00 N ATOM 297 CA VAL A 20 32.333 21.252 -7.414 1.00 0.00 C ATOM 298 C VAL A 20 32.128 22.659 -6.740 1.00 0.00 C ATOM 299 O VAL A 20 31.010 23.029 -6.364 1.00 0.00 O ATOM 300 CB VAL A 20 32.521 21.305 -9.000 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.099 20.008 -9.626 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.317 21.812 -9.843 1.00 0.00 C ATOM 0 H VAL A 20 30.373 20.628 -6.874 1.00 0.00 H new ATOM 0 HA VAL A 20 33.298 20.887 -7.062 1.00 0.00 H new ATOM 0 HB VAL A 20 33.273 22.091 -9.068 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.192 20.135 -10.705 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.081 19.804 -9.199 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.431 19.173 -9.415 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.581 21.796 -10.900 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.456 21.165 -9.674 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.068 22.831 -9.546 1.00 0.00 H new ATOM 312 N LYS A 21 33.236 23.439 -6.655 1.00 0.00 N ATOM 313 CA LYS A 21 33.331 24.852 -6.170 1.00 0.00 C ATOM 314 C LYS A 21 32.068 25.798 -6.316 1.00 0.00 C ATOM 315 O LYS A 21 31.430 25.600 -7.357 1.00 0.00 O ATOM 316 CB LYS A 21 34.518 25.598 -6.896 1.00 0.00 C ATOM 317 CG LYS A 21 35.967 25.035 -7.040 1.00 0.00 C ATOM 318 CD LYS A 21 36.751 24.831 -5.731 1.00 0.00 C ATOM 319 CE LYS A 21 38.185 24.322 -5.928 1.00 0.00 C ATOM 320 NZ LYS A 21 38.841 24.149 -4.623 1.00 0.00 N ATOM 0 H LYS A 21 34.148 23.081 -6.940 1.00 0.00 H new ATOM 0 HA LYS A 21 33.464 24.699 -5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.171 25.799 -7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.618 26.561 -6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.913 24.078 -7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.536 25.712 -7.678 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.784 25.777 -5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.210 24.123 -5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.173 23.374 -6.466 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.750 25.028 -6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.812 23.804 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.867 25.061 -4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.308 23.459 -4.055 1.00 0.00 H new ATOM 334 N PRO A 22 31.708 26.841 -5.462 1.00 0.00 N ATOM 335 CA PRO A 22 30.645 27.829 -5.798 1.00 0.00 C ATOM 336 C PRO A 22 31.177 28.837 -6.867 1.00 0.00 C ATOM 337 O PRO A 22 32.160 29.536 -6.595 1.00 0.00 O ATOM 338 CB PRO A 22 30.305 28.454 -4.434 1.00 0.00 C ATOM 339 CG PRO A 22 31.560 28.335 -3.568 1.00 0.00 C ATOM 340 CD PRO A 22 32.232 27.067 -4.084 1.00 0.00 C ATOM 0 HA PRO A 22 29.749 27.412 -6.258 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.012 29.498 -4.549 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.465 27.937 -3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.207 29.205 -3.678 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.311 28.255 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.316 27.179 -4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.006 26.218 -3.439 1.00 0.00 H new HETATM 348 N DAL A 23 30.554 28.843 -8.066 1.00 0.00 N HETATM 349 CA DAL A 23 31.095 29.536 -9.278 1.00 0.00 C HETATM 350 CB DAL A 23 30.271 30.824 -9.486 1.00 0.00 C HETATM 351 C DAL A 23 31.162 28.583 -10.526 1.00 0.00 C HETATM 352 O DAL A 23 30.647 28.894 -11.610 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.222 30.565 -9.633 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.367 31.463 -8.608 1.00 0.00 H new HETATM 0 HB1 DAL A 23 30.640 31.354 -10.364 1.00 0.00 H new HETATM 0 HA DAL A 23 32.137 29.822 -9.132 1.00 0.00 H new ATOM 358 N VAL A 24 31.814 27.397 -10.357 1.00 0.00 N ATOM 359 CA VAL A 24 31.948 26.322 -11.397 1.00 0.00 C ATOM 360 C VAL A 24 30.573 25.567 -11.336 1.00 0.00 C ATOM 361 O VAL A 24 30.274 24.949 -10.307 1.00 0.00 O ATOM 362 CB VAL A 24 33.205 25.387 -11.149 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.368 24.221 -12.176 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.588 26.108 -11.057 1.00 0.00 C ATOM 0 H VAL A 24 32.272 27.152 -9.479 1.00 0.00 H new ATOM 0 HA VAL A 24 32.142 26.720 -12.393 1.00 0.00 H new ATOM 0 HB VAL A 24 32.949 24.991 -10.167 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.254 23.637 -11.926 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.488 23.579 -12.140 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.476 24.633 -13.179 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.372 25.370 -10.886 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.785 26.638 -11.989 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.573 26.819 -10.231 1.00 0.00 H new ATOM 374 N THR A 25 29.769 25.678 -12.412 1.00 0.00 N ATOM 375 CA THR A 25 28.392 25.162 -12.478 1.00 0.00 C ATOM 376 C THR A 25 28.426 24.054 -13.570 1.00 0.00 C ATOM 377 O THR A 25 28.369 24.279 -14.785 1.00 0.00 O ATOM 378 CB THR A 25 27.352 26.253 -12.821 1.00 0.00 C ATOM 379 OG1 THR A 25 27.730 26.940 -14.007 1.00 0.00 O ATOM 380 CG2 THR A 25 26.994 27.290 -11.736 1.00 0.00 C ATOM 0 H THR A 25 30.066 26.137 -13.273 1.00 0.00 H new ATOM 0 HA THR A 25 28.077 24.781 -11.506 1.00 0.00 H new ATOM 0 HB THR A 25 26.438 25.671 -12.939 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.200 26.324 -14.606 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.253 27.986 -12.129 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.586 26.778 -10.864 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.890 27.839 -11.448 1.00 0.00 H new ATOM 388 N ILE A 26 28.445 22.843 -13.024 1.00 0.00 N ATOM 389 CA ILE A 26 28.496 21.533 -13.723 1.00 0.00 C ATOM 390 C ILE A 26 27.190 21.184 -14.524 1.00 0.00 C ATOM 391 O ILE A 26 26.135 21.773 -14.254 1.00 0.00 O ATOM 392 CB ILE A 26 28.950 20.513 -12.575 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.742 19.269 -13.115 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.841 20.035 -11.551 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.878 18.787 -12.180 1.00 0.00 C ATOM 0 H ILE A 26 28.424 22.726 -12.011 1.00 0.00 H new ATOM 0 HA ILE A 26 29.206 21.505 -14.550 1.00 0.00 H new ATOM 0 HB ILE A 26 29.619 21.151 -11.997 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.043 18.448 -13.273 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.167 19.517 -14.087 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.284 19.349 -10.829 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.433 20.899 -11.027 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.042 19.527 -12.091 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.375 17.925 -12.626 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.601 19.591 -12.041 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.459 18.505 -11.214 1.00 0.00 H new ATOM 407 N ARG A 27 27.276 20.207 -15.455 1.00 0.00 N ATOM 408 CA ARG A 27 26.087 19.593 -16.095 1.00 0.00 C ATOM 409 C ARG A 27 26.461 18.126 -16.314 1.00 0.00 C ATOM 410 O ARG A 27 27.185 17.722 -17.230 1.00 0.00 O ATOM 411 CB ARG A 27 25.636 20.176 -17.450 1.00 0.00 C ATOM 412 CG ARG A 27 24.977 21.539 -17.424 1.00 0.00 C ATOM 413 CD ARG A 27 24.602 22.119 -18.793 1.00 0.00 C ATOM 414 NE ARG A 27 23.963 23.447 -18.615 1.00 0.00 N ATOM 415 CZ ARG A 27 23.461 24.237 -19.599 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.453 23.958 -20.911 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.931 25.388 -19.229 1.00 0.00 N ATOM 0 H ARG A 27 28.163 19.824 -15.783 1.00 0.00 H new ATOM 0 HA ARG A 27 25.242 19.780 -15.433 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.508 20.233 -18.102 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.941 19.472 -17.908 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.074 21.475 -16.817 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.648 22.238 -16.925 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.492 22.213 -19.415 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.921 21.443 -19.311 1.00 0.00 H new ATOM 0 HE ARG A 27 23.894 23.801 -17.661 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.850 23.081 -21.248 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.049 24.623 -21.571 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.912 25.647 -18.243 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.540 26.018 -19.929 1.00 0.00 H new ATOM 431 N CYS A 28 25.836 17.337 -15.458 1.00 0.00 N ATOM 432 CA CYS A 28 25.869 15.867 -15.525 1.00 0.00 C ATOM 433 C CYS A 28 24.620 15.480 -16.371 1.00 0.00 C ATOM 434 O CYS A 28 23.500 15.372 -15.853 1.00 0.00 O ATOM 435 CB CYS A 28 25.878 15.370 -14.074 1.00 0.00 C ATOM 436 SG CYS A 28 27.313 15.965 -13.160 1.00 0.00 S ATOM 0 H CYS A 28 25.280 17.694 -14.681 1.00 0.00 H new ATOM 0 HA CYS A 28 26.739 15.414 -16.001 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.968 15.700 -13.573 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.870 14.280 -14.065 1.00 0.00 H new ATOM 441 N GLU A 29 24.844 15.372 -17.704 1.00 0.00 N ATOM 442 CA GLU A 29 23.763 15.324 -18.732 1.00 0.00 C ATOM 443 C GLU A 29 23.015 13.977 -18.713 1.00 0.00 C ATOM 444 O GLU A 29 23.676 12.917 -18.782 1.00 0.00 O ATOM 445 CB GLU A 29 24.313 15.591 -20.169 1.00 0.00 C ATOM 446 CG GLU A 29 24.779 17.023 -20.539 1.00 0.00 C ATOM 447 CD GLU A 29 23.648 18.021 -20.796 1.00 0.00 C ATOM 448 OE1 GLU A 29 22.956 17.893 -21.828 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.451 18.934 -19.965 1.00 0.00 O ATOM 450 OXT GLU A 29 21.768 13.984 -18.628 1.00 0.00 O ATOM 0 H GLU A 29 25.781 15.315 -18.102 1.00 0.00 H new ATOM 0 HA GLU A 29 23.063 16.118 -18.473 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.156 14.918 -20.330 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.536 15.304 -20.878 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.405 17.405 -19.733 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.404 16.967 -21.430 1.00 0.00 H new TER 457 GLU A 29