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 180:sc= 0 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 -31:sc= 0.787 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= 0.0356 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.403 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.434 9.723 -18.304 1.00 0.00 N ATOM 2 CA SER A 1 25.971 10.787 -17.436 1.00 0.00 C ATOM 3 C SER A 1 27.314 11.283 -18.012 1.00 0.00 C ATOM 4 O SER A 1 28.219 10.472 -18.246 1.00 0.00 O ATOM 5 CB SER A 1 26.161 10.244 -16.015 1.00 0.00 C ATOM 6 OG SER A 1 24.910 9.859 -15.458 1.00 0.00 O ATOM 0 H1 SER A 1 24.529 9.385 -17.920 1.00 0.00 H new ATOM 0 H2 SER A 1 25.285 10.099 -19.262 1.00 0.00 H new ATOM 0 H3 SER A 1 26.109 8.933 -18.343 1.00 0.00 H new ATOM 0 HA SER A 1 25.273 11.623 -17.397 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.836 9.389 -16.033 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.627 11.004 -15.388 1.00 0.00 H new ATOM 0 HG SER A 1 25.048 9.513 -14.552 1.00 0.00 H new ATOM 14 N LYS A 2 27.422 12.613 -18.221 1.00 0.00 N ATOM 15 CA LYS A 2 28.670 13.277 -18.707 1.00 0.00 C ATOM 16 C LYS A 2 28.685 14.686 -18.063 1.00 0.00 C ATOM 17 O LYS A 2 27.736 15.459 -18.247 1.00 0.00 O ATOM 18 CB LYS A 2 28.790 13.434 -20.250 1.00 0.00 C ATOM 19 CG LYS A 2 28.945 12.132 -21.073 1.00 0.00 C ATOM 20 CD LYS A 2 29.057 12.350 -22.600 1.00 0.00 C ATOM 21 CE LYS A 2 29.204 11.072 -23.452 1.00 0.00 C ATOM 22 NZ LYS A 2 30.573 10.514 -23.467 1.00 0.00 N ATOM 0 H LYS A 2 26.653 13.263 -18.060 1.00 0.00 H new ATOM 0 HA LYS A 2 29.510 12.642 -18.425 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.905 13.959 -20.608 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.647 14.074 -20.461 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.833 11.602 -20.728 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.090 11.486 -20.872 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.171 12.889 -22.937 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.915 12.994 -22.794 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.518 10.314 -23.073 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.901 11.293 -24.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.593 9.659 -24.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.231 11.219 -23.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.859 10.271 -22.497 1.00 0.00 H new ATOM 36 N TYR A 3 29.781 15.003 -17.342 1.00 0.00 N ATOM 37 CA TYR A 3 29.968 16.299 -16.647 1.00 0.00 C ATOM 38 C TYR A 3 30.592 17.327 -17.617 1.00 0.00 C ATOM 39 O TYR A 3 31.678 17.055 -18.140 1.00 0.00 O ATOM 40 CB TYR A 3 30.840 16.113 -15.369 1.00 0.00 C ATOM 41 CG TYR A 3 32.390 15.879 -15.467 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.926 14.788 -16.143 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.272 16.799 -14.903 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.294 14.627 -16.256 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.638 16.618 -14.996 1.00 0.00 C ATOM 46 CZ TYR A 3 35.150 15.535 -15.676 1.00 0.00 C ATOM 47 OH TYR A 3 36.505 15.364 -15.774 1.00 0.00 O ATOM 0 H TYR A 3 30.567 14.364 -17.224 1.00 0.00 H new ATOM 0 HA TYR A 3 28.998 16.679 -16.327 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.690 16.998 -14.750 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.425 15.267 -14.821 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.265 14.057 -16.585 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.882 17.664 -14.387 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.693 13.785 -16.802 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.307 17.328 -14.534 1.00 0.00 H new ATOM 0 HH TYR A 3 36.962 16.096 -15.309 1.00 0.00 H new ATOM 57 N GLU A 4 29.931 18.480 -17.789 1.00 0.00 N ATOM 58 CA GLU A 4 30.512 19.659 -18.487 1.00 0.00 C ATOM 59 C GLU A 4 30.725 20.642 -17.303 1.00 0.00 C ATOM 60 O GLU A 4 29.758 21.294 -16.896 1.00 0.00 O ATOM 61 CB GLU A 4 29.629 20.031 -19.728 1.00 0.00 C ATOM 62 CG GLU A 4 29.584 21.503 -20.210 1.00 0.00 C ATOM 63 CD GLU A 4 28.655 21.750 -21.395 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.440 21.470 -21.290 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.138 22.248 -22.434 1.00 0.00 O ATOM 0 H GLU A 4 28.980 18.632 -17.453 1.00 0.00 H new ATOM 0 HA GLU A 4 31.468 19.568 -19.002 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.968 19.422 -20.566 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.606 19.727 -19.506 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.270 22.135 -19.379 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.592 21.814 -20.483 1.00 0.00 H new ATOM 72 N TYR A 5 31.966 20.689 -16.759 1.00 0.00 N ATOM 73 CA TYR A 5 32.341 21.596 -15.644 1.00 0.00 C ATOM 74 C TYR A 5 33.231 22.654 -16.294 1.00 0.00 C ATOM 75 O TYR A 5 34.246 22.328 -16.923 1.00 0.00 O ATOM 76 CB TYR A 5 32.950 20.846 -14.408 1.00 0.00 C ATOM 77 CG TYR A 5 34.461 20.512 -14.195 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.253 19.975 -15.203 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.061 20.781 -12.964 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.611 19.798 -15.013 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.420 20.619 -12.784 1.00 0.00 C ATOM 82 CZ TYR A 5 37.195 20.122 -13.808 1.00 0.00 C ATOM 83 OH TYR A 5 38.547 19.978 -13.638 1.00 0.00 O ATOM 0 H TYR A 5 32.735 20.100 -17.080 1.00 0.00 H new ATOM 0 HA TYR A 5 31.478 22.072 -15.178 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.649 21.424 -13.534 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.426 19.892 -14.354 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.803 19.693 -16.144 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.452 21.121 -12.139 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.218 19.403 -15.814 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.875 20.882 -11.841 1.00 0.00 H new ATOM 0 HH TYR A 5 38.794 20.252 -12.730 1.00 0.00 H new ATOM 93 N THR A 6 32.772 23.903 -16.168 1.00 0.00 N ATOM 94 CA THR A 6 33.334 25.050 -16.908 1.00 0.00 C ATOM 95 C THR A 6 34.113 25.896 -15.871 1.00 0.00 C ATOM 96 O THR A 6 33.579 26.223 -14.801 1.00 0.00 O ATOM 97 CB THR A 6 32.175 25.817 -17.612 1.00 0.00 C ATOM 98 OG1 THR A 6 31.185 24.934 -18.138 1.00 0.00 O ATOM 99 CG2 THR A 6 32.649 26.629 -18.815 1.00 0.00 C ATOM 0 H THR A 6 32.000 24.153 -15.551 1.00 0.00 H new ATOM 0 HA THR A 6 34.021 24.761 -17.703 1.00 0.00 H new ATOM 0 HB THR A 6 31.774 26.461 -16.829 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.477 25.456 -18.569 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.799 27.142 -19.266 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.386 27.364 -18.491 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.101 25.962 -19.549 1.00 0.00 H new ATOM 107 N ILE A 7 35.360 26.254 -16.228 1.00 0.00 N ATOM 108 CA ILE A 7 36.337 26.825 -15.270 1.00 0.00 C ATOM 109 C ILE A 7 36.790 28.123 -16.060 1.00 0.00 C ATOM 110 O ILE A 7 37.666 27.918 -16.911 1.00 0.00 O ATOM 111 CB ILE A 7 37.453 25.778 -14.801 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.983 24.419 -14.135 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.427 26.437 -13.780 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.375 23.327 -15.016 1.00 0.00 C ATOM 0 H ILE A 7 35.721 26.159 -17.177 1.00 0.00 H new ATOM 0 HA ILE A 7 35.960 27.082 -14.280 1.00 0.00 H new ATOM 0 HB ILE A 7 37.903 25.510 -15.757 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.845 23.988 -13.626 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.250 24.666 -13.367 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.179 25.710 -13.473 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.918 27.292 -14.245 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.867 26.771 -12.907 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.110 22.468 -14.400 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.481 23.711 -15.507 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.100 23.022 -15.770 1.00 0.00 H new HETATM 126 N DPR A 8 36.290 29.407 -15.874 1.00 0.00 N HETATM 127 CA DPR A 8 36.919 30.601 -16.495 1.00 0.00 C HETATM 128 CB DPR A 8 36.621 31.693 -15.450 1.00 0.00 C HETATM 129 CG DPR A 8 35.291 31.325 -14.786 1.00 0.00 C HETATM 130 CD DPR A 8 35.237 29.803 -14.895 1.00 0.00 C HETATM 131 C DPR A 8 36.377 30.868 -17.930 1.00 0.00 C HETATM 132 O DPR A 8 35.261 31.380 -18.090 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.259 31.653 -13.747 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.448 31.792 -15.294 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.253 29.473 -15.230 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.416 29.339 -13.925 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.420 31.747 -14.710 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.558 32.673 -15.923 1.00 0.00 H new HETATM 0 HA DPR A 8 37.988 30.516 -16.689 1.00 0.00 H new ATOM 140 N SER A 9 37.179 30.491 -18.941 1.00 0.00 N ATOM 141 CA SER A 9 36.745 30.465 -20.367 1.00 0.00 C ATOM 142 C SER A 9 36.848 29.055 -21.027 1.00 0.00 C ATOM 143 O SER A 9 36.585 28.950 -22.233 1.00 0.00 O ATOM 144 CB SER A 9 37.602 31.515 -21.103 1.00 0.00 C ATOM 145 OG SER A 9 37.198 31.606 -22.463 1.00 0.00 O ATOM 0 H SER A 9 38.145 30.195 -18.803 1.00 0.00 H new ATOM 0 HA SER A 9 35.684 30.704 -20.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.498 32.486 -20.618 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.656 31.241 -21.046 1.00 0.00 H new ATOM 0 HG SER A 9 36.863 30.735 -22.764 1.00 0.00 H new ATOM 151 N TYR A 10 37.196 27.988 -20.262 1.00 0.00 N ATOM 152 CA TYR A 10 37.552 26.663 -20.821 1.00 0.00 C ATOM 153 C TYR A 10 36.457 25.658 -20.402 1.00 0.00 C ATOM 154 O TYR A 10 36.189 25.520 -19.201 1.00 0.00 O ATOM 155 CB TYR A 10 38.952 26.268 -20.264 1.00 0.00 C ATOM 156 CG TYR A 10 39.766 25.354 -21.200 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.614 23.974 -21.157 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.671 25.910 -22.100 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.354 23.165 -21.996 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.409 25.095 -22.935 1.00 0.00 C ATOM 161 CZ TYR A 10 41.252 23.724 -22.883 1.00 0.00 C ATOM 162 OH TYR A 10 41.985 22.919 -23.714 1.00 0.00 O ATOM 0 H TYR A 10 37.237 28.025 -19.243 1.00 0.00 H new ATOM 0 HA TYR A 10 37.607 26.674 -21.910 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.524 27.176 -20.072 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.821 25.765 -19.306 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.914 23.532 -20.464 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.796 26.982 -22.145 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.230 22.093 -21.958 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.111 25.531 -23.631 1.00 0.00 H new ATOM 0 HH TYR A 10 42.568 23.472 -24.275 1.00 0.00 H new ATOM 172 N THR A 11 35.842 24.966 -21.387 1.00 0.00 N ATOM 173 CA THR A 11 34.727 24.014 -21.155 1.00 0.00 C ATOM 174 C THR A 11 35.400 22.616 -21.100 1.00 0.00 C ATOM 175 O THR A 11 35.953 22.159 -22.110 1.00 0.00 O ATOM 176 CB THR A 11 33.674 24.160 -22.298 1.00 0.00 C ATOM 177 OG1 THR A 11 33.410 25.530 -22.593 1.00 0.00 O ATOM 178 CG2 THR A 11 32.296 23.533 -22.016 1.00 0.00 C ATOM 0 H THR A 11 36.104 25.051 -22.369 1.00 0.00 H new ATOM 0 HA THR A 11 34.175 24.193 -20.232 1.00 0.00 H new ATOM 0 HB THR A 11 34.146 23.625 -23.122 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.748 25.588 -23.314 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.642 23.691 -22.873 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.412 22.463 -21.841 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.858 24.000 -21.134 1.00 0.00 H new ATOM 186 N PHE A 12 35.351 21.994 -19.911 1.00 0.00 N ATOM 187 CA PHE A 12 35.947 20.644 -19.685 1.00 0.00 C ATOM 188 C PHE A 12 34.745 19.669 -19.651 1.00 0.00 C ATOM 189 O PHE A 12 33.898 19.786 -18.755 1.00 0.00 O ATOM 190 CB PHE A 12 36.770 20.595 -18.377 1.00 0.00 C ATOM 191 CG PHE A 12 38.092 21.396 -18.329 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.078 22.743 -17.978 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.317 20.767 -18.519 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.260 23.428 -17.779 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.497 21.464 -18.335 1.00 0.00 C ATOM 196 CZ PHE A 12 40.468 22.790 -17.955 1.00 0.00 C ATOM 0 H PHE A 12 34.908 22.395 -19.084 1.00 0.00 H new ATOM 0 HA PHE A 12 36.653 20.378 -20.471 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.133 20.950 -17.567 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.002 19.551 -18.166 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.135 23.256 -17.860 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.347 19.728 -18.812 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.237 24.467 -17.485 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.444 20.969 -18.489 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.391 23.327 -17.796 1.00 0.00 H new ATOM 206 N ARG A 13 34.664 18.742 -20.633 1.00 0.00 N ATOM 207 CA ARG A 13 33.445 17.905 -20.861 1.00 0.00 C ATOM 208 C ARG A 13 33.903 16.421 -20.984 1.00 0.00 C ATOM 209 O ARG A 13 34.699 16.125 -21.884 1.00 0.00 O ATOM 210 CB ARG A 13 32.577 18.325 -22.093 1.00 0.00 C ATOM 211 CG ARG A 13 32.251 19.809 -22.416 1.00 0.00 C ATOM 212 CD ARG A 13 31.420 20.082 -23.691 1.00 0.00 C ATOM 213 NE ARG A 13 29.980 19.706 -23.590 1.00 0.00 N ATOM 214 CZ ARG A 13 29.117 19.544 -24.626 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.405 19.693 -25.927 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.876 19.208 -24.324 1.00 0.00 N ATOM 0 H ARG A 13 35.424 18.549 -21.285 1.00 0.00 H new ATOM 0 HA ARG A 13 32.783 18.054 -20.008 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.068 17.914 -22.975 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.621 17.811 -21.991 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.716 20.231 -21.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.192 20.352 -22.502 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.488 21.143 -23.932 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.866 19.537 -24.523 1.00 0.00 H new ATOM 0 HE ARG A 13 29.608 19.556 -22.652 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.349 19.952 -26.214 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.680 19.547 -26.630 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.605 19.082 -23.349 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.189 19.074 -25.066 1.00 0.00 H new ATOM 230 N GLY A 14 33.396 15.525 -20.104 1.00 0.00 N ATOM 231 CA GLY A 14 33.714 14.070 -20.147 1.00 0.00 C ATOM 232 C GLY A 14 32.839 13.144 -19.212 1.00 0.00 C ATOM 233 O GLY A 14 31.742 13.624 -18.906 1.00 0.00 O ATOM 0 H GLY A 14 32.760 15.783 -19.349 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.603 13.724 -21.175 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.762 13.939 -19.878 1.00 0.00 H new ATOM 237 N PRO A 15 33.186 11.885 -18.722 1.00 0.00 N ATOM 238 CA PRO A 15 32.281 11.079 -17.841 1.00 0.00 C ATOM 239 C PRO A 15 32.472 11.334 -16.301 1.00 0.00 C ATOM 240 O PRO A 15 33.531 11.820 -15.888 1.00 0.00 O ATOM 241 CB PRO A 15 32.615 9.650 -18.304 1.00 0.00 C ATOM 242 CG PRO A 15 34.104 9.655 -18.619 1.00 0.00 C ATOM 243 CD PRO A 15 34.349 11.060 -19.171 1.00 0.00 C ATOM 0 HA PRO A 15 31.226 11.335 -17.942 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.382 8.922 -17.527 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.030 9.377 -19.182 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.703 9.464 -17.729 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.362 8.887 -19.348 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.287 11.469 -18.795 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.421 11.045 -20.259 1.00 0.00 H new ATOM 251 N GLY A 16 31.457 10.958 -15.491 1.00 0.00 N ATOM 252 CA GLY A 16 31.507 11.030 -14.015 1.00 0.00 C ATOM 253 C GLY A 16 31.023 12.402 -13.532 1.00 0.00 C ATOM 254 O GLY A 16 31.649 13.400 -13.899 1.00 0.00 O ATOM 0 H GLY A 16 30.574 10.593 -15.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.885 10.245 -13.585 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.526 10.854 -13.670 1.00 0.00 H new ATOM 258 N CYS A 17 29.941 12.426 -12.731 1.00 0.00 N ATOM 259 CA CYS A 17 29.354 13.680 -12.181 1.00 0.00 C ATOM 260 C CYS A 17 29.833 13.969 -10.692 1.00 0.00 C ATOM 261 O CYS A 17 29.073 13.598 -9.784 1.00 0.00 O ATOM 262 CB CYS A 17 27.830 13.668 -12.419 1.00 0.00 C ATOM 263 SG CYS A 17 27.096 15.179 -11.795 1.00 0.00 S ATOM 0 H CYS A 17 29.444 11.583 -12.443 1.00 0.00 H new ATOM 0 HA CYS A 17 29.735 14.549 -12.718 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.621 13.566 -13.484 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.384 12.806 -11.923 1.00 0.00 H new ATOM 268 N PRO A 18 30.991 14.665 -10.367 1.00 0.00 N ATOM 269 CA PRO A 18 31.310 15.130 -8.985 1.00 0.00 C ATOM 270 C PRO A 18 30.596 16.478 -8.598 1.00 0.00 C ATOM 271 O PRO A 18 29.932 17.100 -9.437 1.00 0.00 O ATOM 272 CB PRO A 18 32.857 15.174 -9.054 1.00 0.00 C ATOM 273 CG PRO A 18 33.232 15.579 -10.478 1.00 0.00 C ATOM 274 CD PRO A 18 32.110 14.964 -11.303 1.00 0.00 C ATOM 0 HA PRO A 18 30.942 14.493 -8.180 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.254 15.888 -8.333 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.281 14.201 -8.806 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.274 16.662 -10.594 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.208 15.189 -10.767 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.785 15.651 -12.084 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.450 14.055 -11.799 1.00 0.00 H new ATOM 282 N THR A 19 30.765 16.916 -7.325 1.00 0.00 N ATOM 283 CA THR A 19 30.376 18.273 -6.835 1.00 0.00 C ATOM 284 C THR A 19 31.406 19.364 -7.268 1.00 0.00 C ATOM 285 O THR A 19 32.569 19.041 -7.545 1.00 0.00 O ATOM 286 CB THR A 19 30.191 18.252 -5.280 1.00 0.00 C ATOM 287 OG1 THR A 19 31.124 17.407 -4.611 1.00 0.00 O ATOM 288 CG2 THR A 19 28.778 17.934 -4.818 1.00 0.00 C ATOM 0 H THR A 19 31.180 16.334 -6.597 1.00 0.00 H new ATOM 0 HA THR A 19 29.424 18.538 -7.295 1.00 0.00 H new ATOM 0 HB THR A 19 30.396 19.283 -4.993 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.959 17.438 -3.645 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.741 17.941 -3.729 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.090 18.684 -5.209 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.488 16.949 -5.185 1.00 0.00 H new ATOM 296 N VAL A 20 30.961 20.655 -7.293 1.00 0.00 N ATOM 297 CA VAL A 20 31.824 21.807 -7.704 1.00 0.00 C ATOM 298 C VAL A 20 31.647 23.052 -6.756 1.00 0.00 C ATOM 299 O VAL A 20 30.602 23.222 -6.115 1.00 0.00 O ATOM 300 CB VAL A 20 31.752 22.167 -9.255 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.407 21.122 -10.189 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.373 22.614 -9.820 1.00 0.00 C ATOM 0 H VAL A 20 30.012 20.924 -7.034 1.00 0.00 H new ATOM 0 HA VAL A 20 32.849 21.462 -7.569 1.00 0.00 H new ATOM 0 HB VAL A 20 32.365 23.068 -9.264 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.311 21.449 -11.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.463 21.020 -9.937 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.909 20.160 -10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.468 22.827 -10.885 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.644 21.817 -9.673 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.040 23.511 -9.298 1.00 0.00 H new ATOM 312 N LYS A 21 32.694 23.907 -6.725 1.00 0.00 N ATOM 313 CA LYS A 21 32.851 25.051 -5.801 1.00 0.00 C ATOM 314 C LYS A 21 31.988 26.344 -6.148 1.00 0.00 C ATOM 315 O LYS A 21 31.302 26.270 -7.176 1.00 0.00 O ATOM 316 CB LYS A 21 34.372 25.358 -5.912 1.00 0.00 C ATOM 317 CG LYS A 21 35.364 24.349 -5.263 1.00 0.00 C ATOM 318 CD LYS A 21 36.811 24.754 -5.519 1.00 0.00 C ATOM 319 CE LYS A 21 37.853 23.818 -4.900 1.00 0.00 C ATOM 320 NZ LYS A 21 39.202 24.309 -5.217 1.00 0.00 N ATOM 0 H LYS A 21 33.481 23.815 -7.367 1.00 0.00 H new ATOM 0 HA LYS A 21 32.491 24.794 -4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.621 25.440 -6.970 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.550 26.337 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.183 24.297 -4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.187 23.351 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.977 24.800 -6.595 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.968 25.760 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.717 23.768 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.723 22.806 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.910 23.674 -4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.329 24.335 -6.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.323 25.267 -4.830 1.00 0.00 H new ATOM 334 N PRO A 22 31.987 27.547 -5.423 1.00 0.00 N ATOM 335 CA PRO A 22 31.314 28.794 -5.881 1.00 0.00 C ATOM 336 C PRO A 22 32.112 29.442 -7.055 1.00 0.00 C ATOM 337 O PRO A 22 33.280 29.798 -6.858 1.00 0.00 O ATOM 338 CB PRO A 22 31.261 29.673 -4.608 1.00 0.00 C ATOM 339 CG PRO A 22 31.695 28.778 -3.449 1.00 0.00 C ATOM 340 CD PRO A 22 32.634 27.778 -4.105 1.00 0.00 C ATOM 0 HA PRO A 22 30.315 28.637 -6.287 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.922 30.534 -4.703 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.255 30.060 -4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.198 29.348 -2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.843 28.283 -2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.642 28.178 -4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.716 26.858 -3.526 1.00 0.00 H new HETATM 348 N DAL A 23 31.494 29.530 -8.253 1.00 0.00 N HETATM 349 CA DAL A 23 32.202 29.898 -9.518 1.00 0.00 C HETATM 350 CB DAL A 23 31.812 31.344 -9.882 1.00 0.00 C HETATM 351 C DAL A 23 31.922 28.835 -10.629 1.00 0.00 C HETATM 352 O DAL A 23 31.217 29.090 -11.616 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.733 31.405 -10.024 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.110 32.015 -9.076 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.317 31.636 -10.803 1.00 0.00 H new HETATM 0 HA DAL A 23 33.285 29.884 -9.397 1.00 0.00 H new ATOM 358 N VAL A 24 32.475 27.606 -10.431 1.00 0.00 N ATOM 359 CA VAL A 24 32.309 26.424 -11.344 1.00 0.00 C ATOM 360 C VAL A 24 30.871 25.853 -11.051 1.00 0.00 C ATOM 361 O VAL A 24 30.508 25.666 -9.882 1.00 0.00 O ATOM 362 CB VAL A 24 33.459 25.347 -11.162 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.369 24.109 -12.118 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.929 25.871 -11.244 1.00 0.00 C ATOM 0 H VAL A 24 33.059 27.399 -9.621 1.00 0.00 H new ATOM 0 HA VAL A 24 32.398 26.718 -12.390 1.00 0.00 H new ATOM 0 HB VAL A 24 33.250 25.051 -10.134 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.199 23.432 -11.916 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.426 23.588 -11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.419 24.445 -13.154 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.620 25.040 -11.104 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.100 26.324 -12.220 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.094 26.615 -10.465 1.00 0.00 H new ATOM 374 N THR A 25 30.101 25.588 -12.126 1.00 0.00 N ATOM 375 CA THR A 25 28.720 25.093 -12.060 1.00 0.00 C ATOM 376 C THR A 25 28.663 24.069 -13.227 1.00 0.00 C ATOM 377 O THR A 25 28.627 24.409 -14.417 1.00 0.00 O ATOM 378 CB THR A 25 27.658 26.203 -12.246 1.00 0.00 C ATOM 379 OG1 THR A 25 27.949 26.988 -13.396 1.00 0.00 O ATOM 380 CG2 THR A 25 27.396 27.142 -11.053 1.00 0.00 C ATOM 0 H THR A 25 30.433 25.716 -13.082 1.00 0.00 H new ATOM 0 HA THR A 25 28.488 24.671 -11.082 1.00 0.00 H new ATOM 0 HB THR A 25 26.735 25.634 -12.356 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.271 26.406 -14.116 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.630 27.869 -11.324 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.056 26.558 -10.198 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.316 27.664 -10.792 1.00 0.00 H new ATOM 388 N ILE A 26 28.601 22.809 -12.801 1.00 0.00 N ATOM 389 CA ILE A 26 28.587 21.579 -13.639 1.00 0.00 C ATOM 390 C ILE A 26 27.253 21.393 -14.451 1.00 0.00 C ATOM 391 O ILE A 26 26.221 21.970 -14.084 1.00 0.00 O ATOM 392 CB ILE A 26 29.011 20.414 -12.625 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.797 19.226 -13.295 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.866 19.836 -11.696 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.917 18.629 -12.405 1.00 0.00 C ATOM 0 H ILE A 26 28.556 22.590 -11.806 1.00 0.00 H new ATOM 0 HA ILE A 26 29.290 21.603 -14.472 1.00 0.00 H new ATOM 0 HB ILE A 26 29.690 20.959 -11.969 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.091 18.436 -13.552 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.237 19.576 -14.229 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.276 19.055 -11.056 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.461 20.637 -11.077 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.072 19.418 -12.315 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.411 17.816 -12.938 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.646 19.404 -12.169 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.483 18.246 -11.481 1.00 0.00 H new ATOM 407 N ARG A 27 27.302 20.556 -15.510 1.00 0.00 N ATOM 408 CA ARG A 27 26.102 20.064 -16.232 1.00 0.00 C ATOM 409 C ARG A 27 26.428 18.586 -16.502 1.00 0.00 C ATOM 410 O ARG A 27 27.219 18.204 -17.367 1.00 0.00 O ATOM 411 CB ARG A 27 25.804 20.857 -17.503 1.00 0.00 C ATOM 412 CG ARG A 27 24.585 20.494 -18.362 1.00 0.00 C ATOM 413 CD ARG A 27 24.327 21.362 -19.608 1.00 0.00 C ATOM 414 NE ARG A 27 23.644 22.650 -19.298 1.00 0.00 N ATOM 415 CZ ARG A 27 23.525 23.718 -20.129 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.002 23.804 -21.380 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.879 24.770 -19.662 1.00 0.00 N ATOM 0 H ARG A 27 28.178 20.199 -15.892 1.00 0.00 H new ATOM 0 HA ARG A 27 25.186 20.187 -15.654 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.699 21.903 -17.216 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.684 20.789 -18.142 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.695 19.459 -18.686 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.699 20.537 -17.729 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.277 21.572 -20.099 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.720 20.798 -20.316 1.00 0.00 H new ATOM 0 HE ARG A 27 23.225 22.738 -18.372 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.508 23.018 -21.788 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.858 24.655 -21.923 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.496 24.755 -18.717 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.762 25.598 -20.247 1.00 0.00 H new ATOM 431 N CYS A 28 25.676 17.811 -15.754 1.00 0.00 N ATOM 432 CA CYS A 28 25.700 16.342 -15.771 1.00 0.00 C ATOM 433 C CYS A 28 24.514 15.941 -16.680 1.00 0.00 C ATOM 434 O CYS A 28 23.347 16.126 -16.311 1.00 0.00 O ATOM 435 CB CYS A 28 25.584 15.876 -14.318 1.00 0.00 C ATOM 436 SG CYS A 28 27.008 16.400 -13.349 1.00 0.00 S ATOM 0 H CYS A 28 25.001 18.187 -15.088 1.00 0.00 H new ATOM 0 HA CYS A 28 26.606 15.882 -16.165 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.672 16.278 -13.876 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.500 14.790 -14.288 1.00 0.00 H new ATOM 441 N GLU A 29 24.855 15.471 -17.899 1.00 0.00 N ATOM 442 CA GLU A 29 23.895 15.284 -19.028 1.00 0.00 C ATOM 443 C GLU A 29 23.026 14.030 -18.813 1.00 0.00 C ATOM 444 O GLU A 29 21.783 14.150 -18.860 1.00 0.00 O ATOM 445 CB GLU A 29 24.632 15.183 -20.400 1.00 0.00 C ATOM 446 CG GLU A 29 25.199 16.496 -20.988 1.00 0.00 C ATOM 447 CD GLU A 29 25.934 16.264 -22.301 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.266 16.140 -23.351 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.183 16.204 -22.290 1.00 0.00 O ATOM 450 OXT GLU A 29 23.583 12.932 -18.598 1.00 0.00 O ATOM 0 H GLU A 29 25.811 15.206 -18.138 1.00 0.00 H new ATOM 0 HA GLU A 29 23.252 16.164 -19.047 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.455 14.477 -20.292 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.940 14.757 -21.126 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.385 17.202 -21.149 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.879 16.952 -20.268 1.00 0.00 H new TER 457 GLU A 29