USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 229 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 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 6 THR OG1 : rot 180:sc=-0.000288 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= -0.12 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -136:sc= 0 (180deg=-1.05) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.136 23.657 -15.599 1.00 0.00 N ATOM 2 CA SER A 1 20.144 22.581 -15.586 1.00 0.00 C ATOM 3 C SER A 1 21.499 23.141 -16.066 1.00 0.00 C ATOM 4 O SER A 1 21.563 23.759 -17.136 1.00 0.00 O ATOM 5 CB SER A 1 19.678 21.443 -16.502 1.00 0.00 C ATOM 6 OG SER A 1 20.592 20.357 -16.438 1.00 0.00 O ATOM 0 H1 SER A 1 18.222 23.280 -15.276 1.00 0.00 H new ATOM 0 H2 SER A 1 19.439 24.424 -14.965 1.00 0.00 H new ATOM 0 H3 SER A 1 19.035 24.027 -16.566 1.00 0.00 H new ATOM 0 HA SER A 1 20.265 22.194 -14.574 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.684 21.110 -16.203 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.599 21.801 -17.528 1.00 0.00 H new ATOM 0 HG SER A 1 20.284 19.635 -17.025 1.00 0.00 H new ATOM 14 N LYS A 2 22.567 22.896 -15.275 1.00 0.00 N ATOM 15 CA LYS A 2 23.965 23.297 -15.615 1.00 0.00 C ATOM 16 C LYS A 2 24.941 22.056 -15.563 1.00 0.00 C ATOM 17 O LYS A 2 24.562 20.935 -15.204 1.00 0.00 O ATOM 18 CB LYS A 2 24.365 24.585 -14.792 1.00 0.00 C ATOM 19 CG LYS A 2 24.745 24.478 -13.275 1.00 0.00 C ATOM 20 CD LYS A 2 25.748 25.510 -12.681 1.00 0.00 C ATOM 21 CE LYS A 2 25.218 26.915 -12.311 1.00 0.00 C ATOM 22 NZ LYS A 2 24.446 26.945 -11.051 1.00 0.00 N ATOM 0 H LYS A 2 22.492 22.414 -14.379 1.00 0.00 H new ATOM 0 HA LYS A 2 24.051 23.615 -16.654 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.212 25.043 -15.303 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.532 25.284 -14.866 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.823 24.544 -12.698 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.156 23.483 -13.107 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.184 25.072 -11.783 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.558 25.638 -13.399 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.061 27.601 -12.227 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.588 27.281 -13.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.122 27.916 -10.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.623 26.315 -11.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.049 26.625 -10.267 1.00 0.00 H new ATOM 36 N TYR A 3 26.193 22.300 -15.987 1.00 0.00 N ATOM 37 CA TYR A 3 27.370 21.442 -15.795 1.00 0.00 C ATOM 38 C TYR A 3 28.381 22.431 -15.185 1.00 0.00 C ATOM 39 O TYR A 3 28.607 23.521 -15.735 1.00 0.00 O ATOM 40 CB TYR A 3 27.920 20.856 -17.119 1.00 0.00 C ATOM 41 CG TYR A 3 28.260 21.667 -18.415 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.946 23.007 -18.645 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.835 20.947 -19.458 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.162 23.589 -19.877 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.016 21.522 -20.701 1.00 0.00 C ATOM 46 CZ TYR A 3 28.683 22.843 -20.911 1.00 0.00 C ATOM 47 OH TYR A 3 28.889 23.417 -22.138 1.00 0.00 O ATOM 0 H TYR A 3 26.421 23.150 -16.502 1.00 0.00 H new ATOM 0 HA TYR A 3 27.152 20.565 -15.185 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.838 20.333 -16.850 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.200 20.098 -17.427 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.527 23.599 -17.845 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.144 19.925 -19.293 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.922 24.631 -20.031 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.420 20.934 -21.512 1.00 0.00 H new ATOM 0 HH TYR A 3 29.263 22.751 -22.752 1.00 0.00 H new ATOM 57 N GLU A 4 28.941 22.078 -14.011 1.00 0.00 N ATOM 58 CA GLU A 4 30.081 22.829 -13.427 1.00 0.00 C ATOM 59 C GLU A 4 31.217 21.831 -13.714 1.00 0.00 C ATOM 60 O GLU A 4 31.381 20.848 -12.976 1.00 0.00 O ATOM 61 CB GLU A 4 29.850 23.206 -11.942 1.00 0.00 C ATOM 62 CG GLU A 4 31.092 23.801 -11.251 1.00 0.00 C ATOM 63 CD GLU A 4 30.811 24.287 -9.838 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.132 25.326 -9.682 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.266 23.633 -8.874 1.00 0.00 O ATOM 0 H GLU A 4 28.629 21.286 -13.449 1.00 0.00 H new ATOM 0 HA GLU A 4 30.275 23.819 -13.839 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.033 23.925 -11.882 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.533 22.317 -11.396 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.879 23.048 -11.220 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.469 24.632 -11.847 1.00 0.00 H new ATOM 72 N TYR A 5 31.929 22.113 -14.822 1.00 0.00 N ATOM 73 CA TYR A 5 32.835 21.133 -15.428 1.00 0.00 C ATOM 74 C TYR A 5 34.216 21.797 -15.595 1.00 0.00 C ATOM 75 O TYR A 5 34.416 22.562 -16.545 1.00 0.00 O ATOM 76 CB TYR A 5 32.123 20.555 -16.707 1.00 0.00 C ATOM 77 CG TYR A 5 32.281 21.220 -18.095 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.636 22.414 -18.380 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.020 20.607 -19.098 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.760 22.995 -19.625 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.127 21.183 -20.349 1.00 0.00 C ATOM 82 CZ TYR A 5 32.495 22.378 -20.613 1.00 0.00 C ATOM 83 OH TYR A 5 32.592 22.946 -21.856 1.00 0.00 O ATOM 0 H TYR A 5 31.891 23.008 -15.310 1.00 0.00 H new ATOM 0 HA TYR A 5 33.045 20.254 -14.819 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.453 19.522 -16.812 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.055 20.528 -16.489 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.033 22.892 -17.622 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.517 19.669 -18.898 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.278 23.940 -19.826 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.706 20.696 -21.120 1.00 0.00 H new ATOM 0 HH TYR A 5 33.148 22.381 -22.432 1.00 0.00 H new ATOM 93 N THR A 6 35.148 21.482 -14.667 1.00 0.00 N ATOM 94 CA THR A 6 36.583 21.833 -14.781 1.00 0.00 C ATOM 95 C THR A 6 37.265 20.689 -15.561 1.00 0.00 C ATOM 96 O THR A 6 37.176 19.516 -15.170 1.00 0.00 O ATOM 97 CB THR A 6 37.296 21.930 -13.392 1.00 0.00 C ATOM 98 OG1 THR A 6 36.798 20.962 -12.475 1.00 0.00 O ATOM 99 CG2 THR A 6 37.244 23.296 -12.731 1.00 0.00 C ATOM 0 H THR A 6 34.924 20.973 -13.812 1.00 0.00 H new ATOM 0 HA THR A 6 36.658 22.805 -15.269 1.00 0.00 H new ATOM 0 HB THR A 6 38.341 21.734 -13.631 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.267 21.051 -11.619 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.766 23.258 -11.775 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.724 24.031 -13.377 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.205 23.581 -12.566 1.00 0.00 H new ATOM 107 N ILE A 7 37.997 21.084 -16.619 1.00 0.00 N ATOM 108 CA ILE A 7 38.834 20.151 -17.425 1.00 0.00 C ATOM 109 C ILE A 7 40.267 20.301 -16.772 1.00 0.00 C ATOM 110 O ILE A 7 40.816 21.392 -16.984 1.00 0.00 O ATOM 111 CB ILE A 7 38.768 20.311 -18.996 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.356 20.529 -19.647 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.525 19.152 -19.729 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.233 19.487 -19.515 1.00 0.00 C ATOM 0 H ILE A 7 38.031 22.050 -16.944 1.00 0.00 H new ATOM 0 HA ILE A 7 38.458 19.129 -17.375 1.00 0.00 H new ATOM 0 HB ILE A 7 39.276 21.264 -19.147 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.966 21.465 -19.248 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.521 20.682 -20.714 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.457 19.298 -20.807 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.573 19.154 -19.428 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.073 18.197 -19.463 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.345 19.840 -20.040 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.560 18.543 -19.950 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.996 19.338 -18.461 1.00 0.00 H new HETATM 126 N DPR A 8 40.866 19.363 -15.944 1.00 0.00 N HETATM 127 CA DPR A 8 42.108 19.646 -15.179 1.00 0.00 C HETATM 128 CB DPR A 8 42.661 18.236 -14.912 1.00 0.00 C HETATM 129 CG DPR A 8 41.455 17.295 -14.857 1.00 0.00 C HETATM 130 CD DPR A 8 40.441 17.943 -15.795 1.00 0.00 C HETATM 131 C DPR A 8 41.789 20.520 -13.922 1.00 0.00 C HETATM 132 O DPR A 8 41.430 20.017 -12.850 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.718 16.289 -15.186 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.063 17.207 -13.844 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.433 17.879 -15.384 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.425 17.438 -16.761 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.351 17.935 -15.700 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.216 18.209 -13.974 1.00 0.00 H new HETATM 0 HA DPR A 8 42.858 20.251 -15.689 1.00 0.00 H new ATOM 140 N SER A 9 41.882 21.847 -14.143 1.00 0.00 N ATOM 141 CA SER A 9 41.392 22.907 -13.208 1.00 0.00 C ATOM 142 C SER A 9 40.623 24.074 -13.927 1.00 0.00 C ATOM 143 O SER A 9 40.299 25.080 -13.278 1.00 0.00 O ATOM 144 CB SER A 9 42.601 23.449 -12.413 1.00 0.00 C ATOM 145 OG SER A 9 43.525 24.085 -13.286 1.00 0.00 O ATOM 0 H SER A 9 42.306 22.230 -14.988 1.00 0.00 H new ATOM 0 HA SER A 9 40.661 22.454 -12.539 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.259 24.156 -11.657 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.093 22.632 -11.886 1.00 0.00 H new ATOM 0 HG SER A 9 44.284 24.425 -12.768 1.00 0.00 H new ATOM 151 N TYR A 10 40.309 23.930 -15.240 1.00 0.00 N ATOM 152 CA TYR A 10 39.815 25.026 -16.105 1.00 0.00 C ATOM 153 C TYR A 10 38.267 24.975 -16.159 1.00 0.00 C ATOM 154 O TYR A 10 37.702 24.171 -16.915 1.00 0.00 O ATOM 155 CB TYR A 10 40.457 24.885 -17.527 1.00 0.00 C ATOM 156 CG TYR A 10 40.447 26.207 -18.328 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.319 26.592 -19.048 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.537 27.070 -18.265 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.270 27.830 -19.658 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.484 28.300 -18.892 1.00 0.00 C ATOM 161 CZ TYR A 10 40.354 28.680 -19.585 1.00 0.00 C ATOM 162 OH TYR A 10 40.299 29.913 -20.181 1.00 0.00 O ATOM 0 H TYR A 10 40.393 23.040 -15.730 1.00 0.00 H new ATOM 0 HA TYR A 10 40.102 25.997 -15.702 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.485 24.538 -17.423 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.918 24.122 -18.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.478 25.919 -19.130 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.426 26.778 -17.725 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.382 28.133 -20.193 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.332 28.967 -18.839 1.00 0.00 H new ATOM 0 HH TYR A 10 41.145 30.385 -20.034 1.00 0.00 H new ATOM 172 N THR A 11 37.586 25.834 -15.361 1.00 0.00 N ATOM 173 CA THR A 11 36.105 25.787 -15.183 1.00 0.00 C ATOM 174 C THR A 11 35.415 26.546 -16.360 1.00 0.00 C ATOM 175 O THR A 11 35.836 27.656 -16.712 1.00 0.00 O ATOM 176 CB THR A 11 35.651 26.405 -13.804 1.00 0.00 C ATOM 177 OG1 THR A 11 36.624 26.233 -12.780 1.00 0.00 O ATOM 178 CG2 THR A 11 34.321 25.855 -13.248 1.00 0.00 C ATOM 0 H THR A 11 38.039 26.574 -14.825 1.00 0.00 H new ATOM 0 HA THR A 11 35.802 24.740 -15.184 1.00 0.00 H new ATOM 0 HB THR A 11 35.518 27.458 -14.054 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.297 26.634 -11.947 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.095 26.341 -12.299 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.519 26.056 -13.958 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.408 24.780 -13.094 1.00 0.00 H new ATOM 186 N PHE A 12 34.329 25.947 -16.876 1.00 0.00 N ATOM 187 CA PHE A 12 33.390 26.614 -17.826 1.00 0.00 C ATOM 188 C PHE A 12 31.973 26.239 -17.311 1.00 0.00 C ATOM 189 O PHE A 12 31.727 25.055 -17.051 1.00 0.00 O ATOM 190 CB PHE A 12 33.520 26.256 -19.337 1.00 0.00 C ATOM 191 CG PHE A 12 34.866 25.775 -19.931 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.167 24.417 -19.941 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.731 26.660 -20.561 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.246 23.956 -20.663 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.822 26.187 -21.266 1.00 0.00 C ATOM 196 CZ PHE A 12 37.076 24.834 -21.319 1.00 0.00 C ATOM 0 H PHE A 12 34.067 24.987 -16.653 1.00 0.00 H new ATOM 0 HA PHE A 12 33.622 27.679 -17.824 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.784 25.480 -19.545 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.220 27.139 -19.901 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.555 23.724 -19.383 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.551 27.723 -20.500 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.442 22.895 -20.714 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.476 26.879 -21.776 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.925 24.464 -21.875 1.00 0.00 H new ATOM 206 N ARG A 13 31.049 27.212 -17.194 1.00 0.00 N ATOM 207 CA ARG A 13 29.709 26.979 -16.562 1.00 0.00 C ATOM 208 C ARG A 13 28.633 27.516 -17.542 1.00 0.00 C ATOM 209 O ARG A 13 28.684 28.699 -17.904 1.00 0.00 O ATOM 210 CB ARG A 13 29.552 27.645 -15.167 1.00 0.00 C ATOM 211 CG ARG A 13 30.531 27.194 -14.051 1.00 0.00 C ATOM 212 CD ARG A 13 30.257 27.826 -12.681 1.00 0.00 C ATOM 213 NE ARG A 13 31.249 27.339 -11.688 1.00 0.00 N ATOM 214 CZ ARG A 13 31.551 27.923 -10.499 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.007 29.046 -10.008 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.467 27.328 -9.757 1.00 0.00 N ATOM 0 H ARG A 13 31.192 28.167 -17.523 1.00 0.00 H new ATOM 0 HA ARG A 13 29.595 25.910 -16.383 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.657 28.722 -15.293 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.535 27.463 -14.818 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.480 26.109 -13.955 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.549 27.440 -14.355 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.309 28.912 -12.756 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.248 27.577 -12.352 1.00 0.00 H new ATOM 0 HE ARG A 13 31.752 26.483 -11.922 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.295 29.544 -10.542 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.305 29.403 -9.100 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.911 26.471 -10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.730 27.726 -8.855 1.00 0.00 H new ATOM 230 N GLY A 14 27.682 26.644 -17.953 1.00 0.00 N ATOM 231 CA GLY A 14 26.622 26.991 -18.938 1.00 0.00 C ATOM 232 C GLY A 14 25.243 26.253 -18.752 1.00 0.00 C ATOM 233 O GLY A 14 24.987 25.916 -17.589 1.00 0.00 O ATOM 0 H GLY A 14 27.625 25.683 -17.615 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.446 28.066 -18.890 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.997 26.773 -19.938 1.00 0.00 H new ATOM 237 N PRO A 15 24.305 25.998 -19.753 1.00 0.00 N ATOM 238 CA PRO A 15 22.912 25.486 -19.475 1.00 0.00 C ATOM 239 C PRO A 15 22.563 24.024 -19.959 1.00 0.00 C ATOM 240 O PRO A 15 21.503 23.744 -20.537 1.00 0.00 O ATOM 241 CB PRO A 15 22.157 26.598 -20.232 1.00 0.00 C ATOM 242 CG PRO A 15 23.051 27.085 -21.390 1.00 0.00 C ATOM 243 CD PRO A 15 24.393 26.381 -21.191 1.00 0.00 C ATOM 0 HA PRO A 15 22.684 25.342 -18.419 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.209 26.220 -20.616 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.922 27.423 -19.560 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.614 26.832 -22.356 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.168 28.168 -21.367 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.504 25.514 -21.842 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.238 27.040 -21.391 1.00 0.00 H new ATOM 251 N GLY A 16 23.535 23.150 -19.696 1.00 0.00 N ATOM 252 CA GLY A 16 23.625 21.813 -20.308 1.00 0.00 C ATOM 253 C GLY A 16 24.441 20.824 -19.459 1.00 0.00 C ATOM 254 O GLY A 16 25.343 21.252 -18.726 1.00 0.00 O ATOM 0 H GLY A 16 24.294 23.348 -19.044 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.620 21.417 -20.454 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.080 21.900 -21.295 1.00 0.00 H new ATOM 258 N CYS A 17 24.155 19.503 -19.587 1.00 0.00 N ATOM 259 CA CYS A 17 24.965 18.433 -18.929 1.00 0.00 C ATOM 260 C CYS A 17 25.215 17.245 -19.946 1.00 0.00 C ATOM 261 O CYS A 17 24.484 16.249 -19.835 1.00 0.00 O ATOM 262 CB CYS A 17 24.430 18.023 -17.529 1.00 0.00 C ATOM 263 SG CYS A 17 25.820 17.658 -16.434 1.00 0.00 S ATOM 0 H CYS A 17 23.373 19.149 -20.137 1.00 0.00 H new ATOM 0 HA CYS A 17 25.948 18.835 -18.684 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.825 18.827 -17.110 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.784 17.150 -17.617 1.00 0.00 H new ATOM 268 N PRO A 18 26.214 17.251 -20.914 1.00 0.00 N ATOM 269 CA PRO A 18 26.597 16.048 -21.706 1.00 0.00 C ATOM 270 C PRO A 18 27.512 15.060 -20.904 1.00 0.00 C ATOM 271 O PRO A 18 28.161 15.474 -19.935 1.00 0.00 O ATOM 272 CB PRO A 18 27.275 16.689 -22.938 1.00 0.00 C ATOM 273 CG PRO A 18 27.893 18.012 -22.491 1.00 0.00 C ATOM 274 CD PRO A 18 27.019 18.435 -21.318 1.00 0.00 C ATOM 0 HA PRO A 18 25.761 15.402 -21.975 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.040 16.026 -23.342 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.547 16.856 -23.732 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.934 17.888 -22.192 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.877 18.753 -23.291 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.633 18.783 -20.488 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.369 19.262 -21.602 1.00 0.00 H new ATOM 282 N THR A 19 27.593 13.782 -21.354 1.00 0.00 N ATOM 283 CA THR A 19 28.571 12.779 -20.823 1.00 0.00 C ATOM 284 C THR A 19 30.018 13.046 -21.371 1.00 0.00 C ATOM 285 O THR A 19 30.170 13.458 -22.528 1.00 0.00 O ATOM 286 CB THR A 19 28.057 11.314 -20.986 1.00 0.00 C ATOM 287 OG1 THR A 19 28.914 10.485 -20.215 1.00 0.00 O ATOM 288 CG2 THR A 19 27.954 10.670 -22.387 1.00 0.00 C ATOM 0 H THR A 19 26.990 13.413 -22.089 1.00 0.00 H new ATOM 0 HA THR A 19 28.652 12.911 -19.744 1.00 0.00 H new ATOM 0 HB THR A 19 27.015 11.389 -20.674 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.622 9.553 -20.290 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.577 9.651 -22.292 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.272 11.253 -23.006 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.940 10.651 -22.852 1.00 0.00 H new ATOM 296 N LEU A 20 31.037 12.817 -20.518 1.00 0.00 N ATOM 297 CA LEU A 20 32.460 13.173 -20.804 1.00 0.00 C ATOM 298 C LEU A 20 33.383 12.035 -20.277 1.00 0.00 C ATOM 299 O LEU A 20 33.141 11.497 -19.188 1.00 0.00 O ATOM 300 CB LEU A 20 32.879 14.542 -20.155 1.00 0.00 C ATOM 301 CG LEU A 20 32.196 15.912 -20.523 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.645 17.051 -19.565 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.393 16.383 -21.990 1.00 0.00 C ATOM 0 H LEU A 20 30.906 12.379 -19.606 1.00 0.00 H new ATOM 0 HA LEU A 20 32.566 13.285 -21.883 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.767 14.420 -19.078 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.944 14.665 -20.353 1.00 0.00 H new ATOM 0 HG LEU A 20 31.132 15.704 -20.405 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.153 17.981 -19.850 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.371 16.795 -18.542 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.726 17.177 -19.631 1.00 0.00 H new ATOM 0 HD21 LEU A 20 31.884 17.335 -22.138 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.457 16.505 -22.193 1.00 0.00 H new ATOM 0 HD23 LEU A 20 31.977 15.639 -22.670 1.00 0.00 H new ATOM 315 N LYS A 21 34.478 11.736 -21.020 1.00 0.00 N ATOM 316 CA LYS A 21 35.449 10.658 -20.703 1.00 0.00 C ATOM 317 C LYS A 21 36.119 10.725 -19.242 1.00 0.00 C ATOM 318 O LYS A 21 35.813 11.731 -18.585 1.00 0.00 O ATOM 319 CB LYS A 21 36.419 10.530 -21.934 1.00 0.00 C ATOM 320 CG LYS A 21 37.681 11.421 -22.099 1.00 0.00 C ATOM 321 CD LYS A 21 37.419 12.899 -22.455 1.00 0.00 C ATOM 322 CE LYS A 21 38.662 13.786 -22.680 1.00 0.00 C ATOM 323 NZ LYS A 21 39.312 14.234 -21.430 1.00 0.00 N ATOM 0 H LYS A 21 34.715 12.246 -21.871 1.00 0.00 H new ATOM 0 HA LYS A 21 34.925 9.710 -20.581 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.763 9.496 -21.954 1.00 0.00 H new ATOM 0 HB3 LYS A 21 35.812 10.681 -22.826 1.00 0.00 H new ATOM 0 HG2 LYS A 21 38.251 11.386 -21.170 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.310 10.986 -22.876 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.811 12.929 -23.359 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.824 13.342 -21.656 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.387 13.233 -23.277 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.371 14.661 -23.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.554 15.243 -21.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.662 14.093 -20.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 40.179 13.681 -21.272 1.00 0.00 H new ATOM 337 N PRO A 22 36.964 9.788 -18.657 1.00 0.00 N ATOM 338 CA PRO A 22 37.352 9.836 -17.218 1.00 0.00 C ATOM 339 C PRO A 22 38.443 10.903 -16.897 1.00 0.00 C ATOM 340 O PRO A 22 39.280 11.216 -17.753 1.00 0.00 O ATOM 341 CB PRO A 22 37.770 8.380 -16.933 1.00 0.00 C ATOM 342 CG PRO A 22 38.280 7.800 -18.250 1.00 0.00 C ATOM 343 CD PRO A 22 37.476 8.553 -19.301 1.00 0.00 C ATOM 0 HA PRO A 22 36.545 10.168 -16.566 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.546 8.344 -16.169 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.925 7.802 -16.558 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.351 7.961 -18.372 1.00 0.00 H new ATOM 0 HG3 PRO A 22 38.110 6.725 -18.308 1.00 0.00 H new ATOM 0 HD2 PRO A 22 38.100 8.797 -20.161 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.653 7.940 -19.668 1.00 0.00 H new HETATM 351 N DAL A 23 38.395 11.425 -15.654 1.00 0.00 N HETATM 352 CA DAL A 23 39.282 12.522 -15.173 1.00 0.00 C HETATM 353 CB DAL A 23 39.606 12.231 -13.704 1.00 0.00 C HETATM 354 C DAL A 23 38.764 13.982 -15.297 1.00 0.00 C HETATM 355 O DAL A 23 39.619 14.873 -15.278 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.682 12.204 -13.126 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.111 11.268 -13.627 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.256 13.014 -13.313 1.00 0.00 H new HETATM 0 HA DAL A 23 40.143 12.506 -15.841 1.00 0.00 H new HETATM 0 H DAL A 23 38.124 10.673 -15.020 1.00 0.00 H new ATOM 361 N ILE A 24 37.436 14.239 -15.373 1.00 0.00 N ATOM 362 CA ILE A 24 36.841 15.610 -15.415 1.00 0.00 C ATOM 363 C ILE A 24 35.847 15.562 -14.215 1.00 0.00 C ATOM 364 O ILE A 24 34.914 14.747 -14.236 1.00 0.00 O ATOM 365 CB ILE A 24 36.149 15.955 -16.790 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.121 15.901 -18.041 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.392 17.341 -16.778 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.453 15.658 -19.398 1.00 0.00 C ATOM 0 H ILE A 24 36.736 13.498 -15.408 1.00 0.00 H new ATOM 0 HA ILE A 24 37.581 16.406 -15.334 1.00 0.00 H new ATOM 0 HB ILE A 24 35.417 15.156 -16.905 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.670 16.842 -18.091 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.855 15.113 -17.873 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.939 17.517 -17.754 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.614 17.324 -16.015 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.100 18.140 -16.557 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.213 15.641 -20.180 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.929 14.702 -19.380 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.741 16.458 -19.602 1.00 0.00 H new ATOM 380 N THR A 25 35.973 16.518 -13.273 1.00 0.00 N ATOM 381 CA THR A 25 34.949 16.729 -12.185 1.00 0.00 C ATOM 382 C THR A 25 33.728 17.607 -12.620 1.00 0.00 C ATOM 383 O THR A 25 33.466 18.738 -12.198 1.00 0.00 O ATOM 384 CB THR A 25 35.615 17.113 -10.863 1.00 0.00 C ATOM 385 OG1 THR A 25 34.670 16.954 -9.814 1.00 0.00 O ATOM 386 CG2 THR A 25 36.239 18.509 -10.730 1.00 0.00 C ATOM 0 H THR A 25 36.763 17.162 -13.228 1.00 0.00 H new ATOM 0 HA THR A 25 34.471 15.768 -11.993 1.00 0.00 H new ATOM 0 HB THR A 25 36.471 16.439 -10.814 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.085 17.196 -8.960 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.668 18.622 -9.735 1.00 0.00 H new ATOM 0 HG22 THR A 25 37.022 18.630 -11.479 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.471 19.267 -10.882 1.00 0.00 H new ATOM 394 N VAL A 26 32.996 16.893 -13.448 1.00 0.00 N ATOM 395 CA VAL A 26 31.741 17.289 -14.145 1.00 0.00 C ATOM 396 C VAL A 26 30.583 16.914 -13.171 1.00 0.00 C ATOM 397 O VAL A 26 30.432 15.740 -12.813 1.00 0.00 O ATOM 398 CB VAL A 26 31.694 16.700 -15.612 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.797 15.166 -15.843 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.539 17.273 -16.487 1.00 0.00 C ATOM 0 H VAL A 26 33.266 15.938 -13.686 1.00 0.00 H new ATOM 0 HA VAL A 26 31.656 18.357 -14.346 1.00 0.00 H new ATOM 0 HB VAL A 26 32.665 17.071 -15.939 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.746 14.955 -16.911 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.744 14.801 -15.446 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.973 14.665 -15.334 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.574 16.820 -17.478 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.581 17.047 -16.019 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.653 18.353 -16.577 1.00 0.00 H new ATOM 410 N ARG A 27 29.857 17.955 -12.712 1.00 0.00 N ATOM 411 CA ARG A 27 28.880 17.865 -11.603 1.00 0.00 C ATOM 412 C ARG A 27 27.671 18.672 -12.139 1.00 0.00 C ATOM 413 O ARG A 27 27.685 19.909 -12.144 1.00 0.00 O ATOM 414 CB ARG A 27 29.533 18.427 -10.301 1.00 0.00 C ATOM 415 CG ARG A 27 28.749 18.195 -8.986 1.00 0.00 C ATOM 416 CD ARG A 27 29.446 18.764 -7.741 1.00 0.00 C ATOM 417 NE ARG A 27 28.624 18.504 -6.532 1.00 0.00 N ATOM 418 CZ ARG A 27 29.040 18.590 -5.242 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.271 18.926 -4.828 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.149 18.317 -4.307 1.00 0.00 N ATOM 0 H ARG A 27 29.933 18.893 -13.105 1.00 0.00 H new ATOM 0 HA ARG A 27 28.562 16.860 -11.325 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.521 17.980 -10.194 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.680 19.500 -10.427 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.762 18.648 -9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.597 17.124 -8.849 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.430 18.309 -7.626 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.602 19.836 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 27 27.652 18.235 -6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.996 19.146 -5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.482 18.961 -3.831 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.198 18.056 -4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.411 18.367 -3.323 1.00 0.00 H new ATOM 434 N CYS A 28 26.633 17.922 -12.559 1.00 0.00 N ATOM 435 CA CYS A 28 25.365 18.472 -13.109 1.00 0.00 C ATOM 436 C CYS A 28 24.554 19.256 -12.041 1.00 0.00 C ATOM 437 O CYS A 28 24.357 18.766 -10.925 1.00 0.00 O ATOM 438 CB CYS A 28 24.483 17.325 -13.627 1.00 0.00 C ATOM 439 SG CYS A 28 25.263 16.411 -14.973 1.00 0.00 S ATOM 0 H CYS A 28 26.646 16.903 -12.528 1.00 0.00 H new ATOM 0 HA CYS A 28 25.637 19.155 -13.914 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.262 16.641 -12.807 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.531 17.729 -13.970 1.00 0.00 H new ATOM 444 N GLU A 29 24.129 20.489 -12.410 1.00 0.00 N ATOM 445 CA GLU A 29 23.430 21.502 -11.550 1.00 0.00 C ATOM 446 C GLU A 29 24.391 22.073 -10.492 1.00 0.00 C ATOM 447 O GLU A 29 24.980 21.281 -9.724 1.00 0.00 O ATOM 448 CB GLU A 29 22.078 21.106 -10.866 1.00 0.00 C ATOM 449 CG GLU A 29 20.896 20.828 -11.814 1.00 0.00 C ATOM 450 CD GLU A 29 19.650 20.394 -11.054 1.00 0.00 C ATOM 451 OE1 GLU A 29 19.016 21.249 -10.398 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.298 19.196 -11.109 1.00 0.00 O ATOM 453 OXT GLU A 29 24.553 23.311 -10.431 1.00 0.00 O ATOM 0 H GLU A 29 24.267 20.831 -13.361 1.00 0.00 H new ATOM 0 HA GLU A 29 23.127 22.246 -12.287 1.00 0.00 H new ATOM 0 HB2 GLU A 29 22.248 20.217 -10.259 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.791 21.907 -10.185 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.675 21.725 -12.392 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.176 20.052 -12.526 1.00 0.00 H new TER 460 GLU A 29