USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, 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 VAL 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= -0.167 (180deg=-0.167) 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= -0.188 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= -0.0966 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 20.950 17.869 -9.371 1.00 0.00 N ATOM 2 CA SER A 1 21.848 18.544 -10.327 1.00 0.00 C ATOM 3 C SER A 1 23.260 17.932 -10.210 1.00 0.00 C ATOM 4 O SER A 1 23.824 17.888 -9.109 1.00 0.00 O ATOM 5 CB SER A 1 21.881 20.046 -10.026 1.00 0.00 C ATOM 6 OG SER A 1 20.593 20.619 -10.210 1.00 0.00 O ATOM 0 H1 SER A 1 19.996 18.276 -9.444 1.00 0.00 H new ATOM 0 H2 SER A 1 20.910 16.853 -9.590 1.00 0.00 H new ATOM 0 H3 SER A 1 21.310 18.001 -8.404 1.00 0.00 H new ATOM 0 HA SER A 1 21.485 18.404 -11.345 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.216 20.210 -9.002 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.601 20.538 -10.680 1.00 0.00 H new ATOM 0 HG SER A 1 20.630 21.578 -10.012 1.00 0.00 H new ATOM 14 N LYS A 2 23.807 17.457 -11.353 1.00 0.00 N ATOM 15 CA LYS A 2 25.145 16.834 -11.455 1.00 0.00 C ATOM 16 C LYS A 2 25.784 17.513 -12.709 1.00 0.00 C ATOM 17 O LYS A 2 25.535 17.099 -13.849 1.00 0.00 O ATOM 18 CB LYS A 2 24.953 15.287 -11.541 1.00 0.00 C ATOM 19 CG LYS A 2 26.245 14.453 -11.438 1.00 0.00 C ATOM 20 CD LYS A 2 26.036 12.923 -11.521 1.00 0.00 C ATOM 21 CE LYS A 2 27.311 12.064 -11.390 1.00 0.00 C ATOM 22 NZ LYS A 2 28.113 11.987 -12.629 1.00 0.00 N ATOM 0 H LYS A 2 23.319 17.498 -12.248 1.00 0.00 H new ATOM 0 HA LYS A 2 25.812 16.980 -10.605 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.276 14.977 -10.744 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.463 15.051 -12.485 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.922 14.757 -12.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.738 14.688 -10.495 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.339 12.627 -10.737 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.561 12.691 -12.474 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.932 12.472 -10.592 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.028 11.055 -11.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.951 11.394 -12.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.539 11.570 -13.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.414 12.943 -12.908 1.00 0.00 H new ATOM 36 N TYR A 3 26.586 18.566 -12.451 1.00 0.00 N ATOM 37 CA TYR A 3 27.268 19.386 -13.496 1.00 0.00 C ATOM 38 C TYR A 3 28.575 18.700 -14.031 1.00 0.00 C ATOM 39 O TYR A 3 29.224 17.959 -13.284 1.00 0.00 O ATOM 40 CB TYR A 3 27.471 20.838 -12.936 1.00 0.00 C ATOM 41 CG TYR A 3 28.572 21.038 -11.867 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.898 21.188 -12.254 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.268 20.953 -10.519 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.897 21.250 -11.309 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.275 20.980 -9.578 1.00 0.00 C ATOM 46 CZ TYR A 3 30.590 21.139 -9.968 1.00 0.00 C ATOM 47 OH TYR A 3 31.586 21.185 -9.029 1.00 0.00 O ATOM 0 H TYR A 3 26.786 18.882 -11.502 1.00 0.00 H new ATOM 0 HA TYR A 3 26.641 19.462 -14.385 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.693 21.496 -13.776 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.524 21.172 -12.512 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.146 21.256 -13.303 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.239 20.865 -10.204 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.923 21.386 -11.618 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.034 20.876 -8.530 1.00 0.00 H new ATOM 0 HH TYR A 3 31.197 21.093 -8.134 1.00 0.00 H new ATOM 57 N GLU A 4 28.960 19.005 -15.293 1.00 0.00 N ATOM 58 CA GLU A 4 30.276 18.638 -15.890 1.00 0.00 C ATOM 59 C GLU A 4 30.751 19.933 -16.612 1.00 0.00 C ATOM 60 O GLU A 4 30.073 20.367 -17.554 1.00 0.00 O ATOM 61 CB GLU A 4 30.091 17.399 -16.816 1.00 0.00 C ATOM 62 CG GLU A 4 31.348 16.822 -17.506 1.00 0.00 C ATOM 63 CD GLU A 4 31.038 15.562 -18.302 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.357 14.432 -17.935 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.367 15.843 -19.463 1.00 0.00 O ATOM 0 H GLU A 4 28.360 19.520 -15.938 1.00 0.00 H new ATOM 0 HA GLU A 4 31.036 18.330 -15.172 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.638 16.603 -16.224 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.375 17.665 -17.593 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.774 17.574 -18.170 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.103 16.598 -16.753 1.00 0.00 H new ATOM 73 N TYR A 5 31.915 20.497 -16.199 1.00 0.00 N ATOM 74 CA TYR A 5 32.547 21.650 -16.913 1.00 0.00 C ATOM 75 C TYR A 5 34.035 21.384 -17.228 1.00 0.00 C ATOM 76 O TYR A 5 34.862 21.378 -16.310 1.00 0.00 O ATOM 77 CB TYR A 5 32.296 23.001 -16.214 1.00 0.00 C ATOM 78 CG TYR A 5 32.956 23.394 -14.873 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.255 23.893 -14.855 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.213 23.432 -13.698 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.801 24.379 -13.683 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.765 23.917 -12.530 1.00 0.00 C ATOM 83 CZ TYR A 5 34.060 24.388 -12.521 1.00 0.00 C ATOM 84 OH TYR A 5 34.602 24.884 -11.365 1.00 0.00 O ATOM 0 H TYR A 5 32.436 20.179 -15.382 1.00 0.00 H new ATOM 0 HA TYR A 5 32.045 21.738 -17.877 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.569 23.775 -16.931 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.219 23.074 -16.061 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.840 23.900 -15.763 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.193 23.078 -13.700 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.814 24.754 -13.677 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.181 23.927 -11.621 1.00 0.00 H new ATOM 0 HH TYR A 5 33.945 24.817 -10.641 1.00 0.00 H new ATOM 94 N THR A 6 34.345 21.179 -18.528 1.00 0.00 N ATOM 95 CA THR A 6 35.683 20.760 -19.009 1.00 0.00 C ATOM 96 C THR A 6 36.414 22.059 -19.447 1.00 0.00 C ATOM 97 O THR A 6 36.193 22.563 -20.556 1.00 0.00 O ATOM 98 CB THR A 6 35.495 19.682 -20.128 1.00 0.00 C ATOM 99 OG1 THR A 6 34.517 18.713 -19.761 1.00 0.00 O ATOM 100 CG2 THR A 6 36.752 18.877 -20.489 1.00 0.00 C ATOM 0 H THR A 6 33.668 21.301 -19.281 1.00 0.00 H new ATOM 0 HA THR A 6 36.303 20.277 -18.254 1.00 0.00 H new ATOM 0 HB THR A 6 35.201 20.283 -20.988 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.422 18.055 -20.481 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.512 18.159 -21.273 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.529 19.555 -20.843 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.109 18.345 -19.607 1.00 0.00 H new ATOM 108 N VAL A 7 37.261 22.580 -18.535 1.00 0.00 N ATOM 109 CA VAL A 7 38.082 23.813 -18.778 1.00 0.00 C ATOM 110 C VAL A 7 39.532 23.251 -19.063 1.00 0.00 C ATOM 111 O VAL A 7 40.077 22.766 -18.063 1.00 0.00 O ATOM 112 CB VAL A 7 37.905 24.904 -17.638 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.944 26.069 -17.629 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.483 25.555 -17.603 1.00 0.00 C ATOM 0 H VAL A 7 37.404 22.171 -17.612 1.00 0.00 H new ATOM 0 HA VAL A 7 37.766 24.411 -19.633 1.00 0.00 H new ATOM 0 HB VAL A 7 38.075 24.293 -16.751 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.721 26.749 -16.807 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.947 25.661 -17.500 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.891 26.611 -18.573 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.439 26.289 -16.799 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.285 26.047 -18.555 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.733 24.783 -17.431 1.00 0.00 H new HETATM 124 N DPR A 8 40.202 23.240 -20.291 1.00 0.00 N HETATM 125 CA DPR A 8 41.503 22.546 -20.489 1.00 0.00 C HETATM 126 CB DPR A 8 42.056 23.159 -21.785 1.00 0.00 C HETATM 127 CG DPR A 8 40.828 23.514 -22.606 1.00 0.00 C HETATM 128 CD DPR A 8 39.806 23.939 -21.550 1.00 0.00 C HETATM 129 C DPR A 8 41.332 20.994 -20.486 1.00 0.00 C HETATM 130 O DPR A 8 40.239 20.470 -20.741 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.035 24.319 -23.311 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.474 22.663 -23.188 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.796 23.660 -21.850 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.811 25.021 -21.414 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.661 24.042 -21.578 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.695 22.452 -22.315 1.00 0.00 H new HETATM 0 HA DPR A 8 42.217 22.693 -19.679 1.00 0.00 H new ATOM 138 N SER A 9 42.426 20.318 -20.116 1.00 0.00 N ATOM 139 CA SER A 9 42.394 18.876 -19.742 1.00 0.00 C ATOM 140 C SER A 9 42.003 18.673 -18.227 1.00 0.00 C ATOM 141 O SER A 9 42.663 17.909 -17.506 1.00 0.00 O ATOM 142 CB SER A 9 43.756 18.273 -20.143 1.00 0.00 C ATOM 143 OG SER A 9 43.944 18.328 -21.551 1.00 0.00 O ATOM 0 H SER A 9 43.354 20.738 -20.064 1.00 0.00 H new ATOM 0 HA SER A 9 41.610 18.341 -20.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.559 18.816 -19.644 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.813 17.238 -19.805 1.00 0.00 H new ATOM 0 HG SER A 9 44.815 17.942 -21.780 1.00 0.00 H new ATOM 149 N TYR A 10 40.907 19.338 -17.739 1.00 0.00 N ATOM 150 CA TYR A 10 40.468 19.275 -16.320 1.00 0.00 C ATOM 151 C TYR A 10 38.919 19.315 -16.385 1.00 0.00 C ATOM 152 O TYR A 10 38.308 20.379 -16.550 1.00 0.00 O ATOM 153 CB TYR A 10 41.096 20.411 -15.437 1.00 0.00 C ATOM 154 CG TYR A 10 41.716 19.925 -14.108 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.052 19.538 -14.056 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.944 19.836 -12.955 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.600 19.074 -12.878 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.500 19.370 -11.780 1.00 0.00 C ATOM 159 CZ TYR A 10 42.826 18.990 -11.740 1.00 0.00 C ATOM 160 OH TYR A 10 43.371 18.524 -10.572 1.00 0.00 O ATOM 0 H TYR A 10 40.312 19.927 -18.322 1.00 0.00 H new ATOM 0 HA TYR A 10 40.815 18.369 -15.823 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.866 20.920 -16.017 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.325 21.148 -15.215 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.664 19.601 -14.944 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.906 20.132 -12.978 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.638 18.776 -12.847 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.894 19.303 -10.888 1.00 0.00 H new ATOM 0 HH TYR A 10 42.690 18.531 -9.868 1.00 0.00 H new ATOM 170 N THR A 11 38.331 18.111 -16.273 1.00 0.00 N ATOM 171 CA THR A 11 36.869 17.858 -16.389 1.00 0.00 C ATOM 172 C THR A 11 36.296 18.016 -14.950 1.00 0.00 C ATOM 173 O THR A 11 36.541 17.132 -14.118 1.00 0.00 O ATOM 174 CB THR A 11 36.653 16.458 -17.052 1.00 0.00 C ATOM 175 OG1 THR A 11 37.450 16.327 -18.227 1.00 0.00 O ATOM 176 CG2 THR A 11 35.216 16.130 -17.497 1.00 0.00 C ATOM 0 H THR A 11 38.865 17.261 -16.095 1.00 0.00 H new ATOM 0 HA THR A 11 36.336 18.555 -17.036 1.00 0.00 H new ATOM 0 HB THR A 11 36.928 15.772 -16.251 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.302 15.444 -18.626 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.191 15.135 -17.941 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.552 16.158 -16.633 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.886 16.864 -18.232 1.00 0.00 H new ATOM 184 N PHE A 12 35.598 19.147 -14.661 1.00 0.00 N ATOM 185 CA PHE A 12 35.122 19.455 -13.279 1.00 0.00 C ATOM 186 C PHE A 12 33.687 18.876 -13.131 1.00 0.00 C ATOM 187 O PHE A 12 32.691 19.518 -13.495 1.00 0.00 O ATOM 188 CB PHE A 12 35.185 20.972 -12.980 1.00 0.00 C ATOM 189 CG PHE A 12 36.596 21.585 -12.856 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.241 21.632 -11.625 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.234 22.108 -13.974 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.492 22.206 -11.515 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.484 22.683 -13.856 1.00 0.00 C ATOM 194 CZ PHE A 12 39.113 22.733 -12.629 1.00 0.00 C ATOM 0 H PHE A 12 35.353 19.854 -15.354 1.00 0.00 H new ATOM 0 HA PHE A 12 35.775 18.990 -12.541 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.651 21.499 -13.770 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.647 21.161 -12.051 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.761 21.218 -10.751 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.751 22.065 -14.939 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.986 22.243 -10.555 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.971 23.095 -14.727 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.090 23.184 -12.540 1.00 0.00 H new ATOM 204 N ARG A 13 33.621 17.626 -12.628 1.00 0.00 N ATOM 205 CA ARG A 13 32.345 16.884 -12.418 1.00 0.00 C ATOM 206 C ARG A 13 32.043 16.915 -10.896 1.00 0.00 C ATOM 207 O ARG A 13 32.922 16.587 -10.086 1.00 0.00 O ATOM 208 CB ARG A 13 32.445 15.398 -12.872 1.00 0.00 C ATOM 209 CG ARG A 13 32.485 15.144 -14.398 1.00 0.00 C ATOM 210 CD ARG A 13 32.626 13.683 -14.862 1.00 0.00 C ATOM 211 NE ARG A 13 31.349 12.916 -14.820 1.00 0.00 N ATOM 212 CZ ARG A 13 31.163 11.644 -15.259 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.103 10.842 -15.781 1.00 0.00 N ATOM 214 NH2 ARG A 13 29.943 11.150 -15.164 1.00 0.00 N ATOM 0 H ARG A 13 34.448 17.096 -12.353 1.00 0.00 H new ATOM 0 HA ARG A 13 31.561 17.356 -13.010 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.343 14.966 -12.430 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.594 14.857 -12.458 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.572 15.550 -14.833 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.317 15.713 -14.814 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.014 13.670 -15.881 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.362 13.181 -14.234 1.00 0.00 H new ATOM 0 HE ARG A 13 30.538 13.391 -14.424 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.062 11.176 -15.877 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.859 9.899 -16.082 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.191 11.719 -14.775 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.752 10.199 -15.480 1.00 0.00 H new ATOM 228 N GLY A 14 30.792 17.265 -10.549 1.00 0.00 N ATOM 229 CA GLY A 14 30.329 17.290 -9.142 1.00 0.00 C ATOM 230 C GLY A 14 28.831 17.718 -8.924 1.00 0.00 C ATOM 231 O GLY A 14 28.240 18.106 -9.940 1.00 0.00 O ATOM 0 H GLY A 14 30.077 17.536 -11.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.470 16.297 -8.715 1.00 0.00 H new ATOM 0 HA3 GLY A 14 30.968 17.972 -8.581 1.00 0.00 H new ATOM 235 N PRO A 15 28.155 17.723 -7.708 1.00 0.00 N ATOM 236 CA PRO A 15 26.748 18.194 -7.583 1.00 0.00 C ATOM 237 C PRO A 15 26.617 19.734 -7.360 1.00 0.00 C ATOM 238 O PRO A 15 27.483 20.338 -6.716 1.00 0.00 O ATOM 239 CB PRO A 15 26.230 17.344 -6.412 1.00 0.00 C ATOM 240 CG PRO A 15 27.423 17.106 -5.489 1.00 0.00 C ATOM 241 CD PRO A 15 28.617 17.081 -6.441 1.00 0.00 C ATOM 0 HA PRO A 15 26.166 18.064 -8.495 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.427 17.859 -5.884 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.821 16.399 -6.769 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.519 17.898 -4.746 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.326 16.168 -4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.464 17.621 -6.017 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.949 16.059 -6.622 1.00 0.00 H new ATOM 249 N GLY A 16 25.506 20.311 -7.868 1.00 0.00 N ATOM 250 CA GLY A 16 25.113 21.722 -7.617 1.00 0.00 C ATOM 251 C GLY A 16 25.947 22.729 -8.432 1.00 0.00 C ATOM 252 O GLY A 16 27.175 22.651 -8.356 1.00 0.00 O ATOM 0 H GLY A 16 24.850 19.811 -8.468 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.058 21.849 -7.861 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.223 21.941 -6.555 1.00 0.00 H new ATOM 256 N CYS A 17 25.296 23.667 -9.161 1.00 0.00 N ATOM 257 CA CYS A 17 25.964 24.551 -10.165 1.00 0.00 C ATOM 258 C CYS A 17 26.918 25.603 -9.439 1.00 0.00 C ATOM 259 O CYS A 17 26.306 26.455 -8.777 1.00 0.00 O ATOM 260 CB CYS A 17 24.962 25.249 -11.134 1.00 0.00 C ATOM 261 SG CYS A 17 23.386 24.396 -11.405 1.00 0.00 S ATOM 0 H CYS A 17 24.294 23.837 -9.075 1.00 0.00 H new ATOM 0 HA CYS A 17 26.577 23.907 -10.795 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.750 26.246 -10.748 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.452 25.378 -12.099 1.00 0.00 H new ATOM 266 N PRO A 18 28.309 25.621 -9.440 1.00 0.00 N ATOM 267 CA PRO A 18 29.099 26.512 -8.544 1.00 0.00 C ATOM 268 C PRO A 18 29.411 27.899 -9.199 1.00 0.00 C ATOM 269 O PRO A 18 28.735 28.870 -8.843 1.00 0.00 O ATOM 270 CB PRO A 18 30.224 25.559 -8.076 1.00 0.00 C ATOM 271 CG PRO A 18 30.529 24.678 -9.286 1.00 0.00 C ATOM 272 CD PRO A 18 29.203 24.592 -10.043 1.00 0.00 C ATOM 0 HA PRO A 18 28.609 26.917 -7.658 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.107 26.116 -7.761 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.904 24.960 -7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.312 25.114 -9.906 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.876 23.691 -8.981 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.350 24.780 -11.107 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.767 23.597 -9.952 1.00 0.00 H new ATOM 280 N THR A 19 30.375 27.967 -10.143 1.00 0.00 N ATOM 281 CA THR A 19 30.715 29.172 -10.935 1.00 0.00 C ATOM 282 C THR A 19 29.974 29.041 -12.294 1.00 0.00 C ATOM 283 O THR A 19 29.938 27.959 -12.897 1.00 0.00 O ATOM 284 CB THR A 19 32.252 29.285 -11.165 1.00 0.00 C ATOM 285 OG1 THR A 19 32.795 28.050 -11.621 1.00 0.00 O ATOM 286 CG2 THR A 19 33.091 29.795 -9.979 1.00 0.00 C ATOM 0 H THR A 19 30.955 27.163 -10.383 1.00 0.00 H new ATOM 0 HA THR A 19 30.410 30.073 -10.402 1.00 0.00 H new ATOM 0 HB THR A 19 32.329 30.061 -11.927 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.760 28.148 -11.759 1.00 0.00 H new ATOM 0 HG21 THR A 19 34.142 29.828 -10.265 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.758 30.795 -9.702 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.967 29.123 -9.130 1.00 0.00 H new ATOM 294 N VAL A 20 29.421 30.174 -12.765 1.00 0.00 N ATOM 295 CA VAL A 20 28.661 30.251 -14.070 1.00 0.00 C ATOM 296 C VAL A 20 29.180 31.535 -14.845 1.00 0.00 C ATOM 297 O VAL A 20 28.433 32.443 -15.231 1.00 0.00 O ATOM 298 CB VAL A 20 27.105 30.196 -13.843 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.239 30.202 -15.144 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.532 29.075 -12.914 1.00 0.00 C ATOM 0 H VAL A 20 29.476 31.065 -12.272 1.00 0.00 H new ATOM 0 HA VAL A 20 28.853 29.379 -14.696 1.00 0.00 H new ATOM 0 HB VAL A 20 27.009 31.141 -13.309 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.183 30.162 -14.878 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.437 31.113 -15.708 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.493 29.335 -15.754 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.448 29.169 -12.857 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.791 28.098 -13.321 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.958 29.177 -11.916 1.00 0.00 H new ATOM 310 N LYS A 21 30.474 31.461 -15.133 1.00 0.00 N ATOM 311 CA LYS A 21 31.282 32.520 -15.806 1.00 0.00 C ATOM 312 C LYS A 21 30.965 32.646 -17.349 1.00 0.00 C ATOM 313 O LYS A 21 30.522 31.625 -17.893 1.00 0.00 O ATOM 314 CB LYS A 21 32.814 32.318 -15.565 1.00 0.00 C ATOM 315 CG LYS A 21 33.415 32.469 -14.136 1.00 0.00 C ATOM 316 CD LYS A 21 33.567 33.912 -13.599 1.00 0.00 C ATOM 317 CE LYS A 21 34.196 33.994 -12.201 1.00 0.00 C ATOM 318 NZ LYS A 21 34.298 35.398 -11.774 1.00 0.00 N ATOM 0 H LYS A 21 31.029 30.637 -14.903 1.00 0.00 H new ATOM 0 HA LYS A 21 30.987 33.463 -15.345 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.066 31.317 -15.916 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.337 33.023 -16.211 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.787 31.911 -13.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.397 31.997 -14.128 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.178 34.486 -14.296 1.00 0.00 H new ATOM 0 HD3 LYS A 21 32.585 34.385 -13.573 1.00 0.00 H new ATOM 0 HE2 LYS A 21 33.592 33.432 -11.489 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.185 33.536 -12.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.725 35.443 -10.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.892 35.923 -12.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.349 35.822 -11.746 1.00 0.00 H new ATOM 332 N PRO A 22 31.162 33.790 -18.116 1.00 0.00 N ATOM 333 CA PRO A 22 30.597 33.949 -19.484 1.00 0.00 C ATOM 334 C PRO A 22 31.396 33.144 -20.547 1.00 0.00 C ATOM 335 O PRO A 22 32.429 33.602 -21.053 1.00 0.00 O ATOM 336 CB PRO A 22 30.533 35.477 -19.695 1.00 0.00 C ATOM 337 CG PRO A 22 30.709 36.054 -18.289 1.00 0.00 C ATOM 338 CD PRO A 22 31.688 35.098 -17.644 1.00 0.00 C ATOM 0 HA PRO A 22 29.601 33.522 -19.599 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.319 35.820 -20.368 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.582 35.780 -20.134 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.099 37.072 -18.317 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.764 36.089 -17.747 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.712 35.273 -17.973 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.684 35.176 -16.557 1.00 0.00 H new HETATM 346 N DAL A 23 30.892 31.922 -20.831 1.00 0.00 N HETATM 347 CA DAL A 23 31.471 30.979 -21.837 1.00 0.00 C HETATM 348 CB DAL A 23 30.613 31.026 -23.112 1.00 0.00 C HETATM 349 C DAL A 23 31.658 29.493 -21.424 1.00 0.00 C HETATM 350 O DAL A 23 32.523 28.860 -22.041 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.591 30.730 -22.874 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.613 32.039 -23.513 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.026 30.342 -23.854 1.00 0.00 H new HETATM 0 HA DAL A 23 32.489 31.344 -21.972 1.00 0.00 H new ATOM 356 N ILE A 24 30.871 28.921 -20.478 1.00 0.00 N ATOM 357 CA ILE A 24 30.846 27.462 -20.166 1.00 0.00 C ATOM 358 C ILE A 24 29.606 26.930 -20.976 1.00 0.00 C ATOM 359 O ILE A 24 28.525 27.532 -21.031 1.00 0.00 O ATOM 360 CB ILE A 24 30.792 27.083 -18.618 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.829 27.829 -17.683 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.884 25.527 -18.395 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.479 27.872 -16.185 1.00 0.00 C ATOM 0 H ILE A 24 30.227 29.463 -19.902 1.00 0.00 H new ATOM 0 HA ILE A 24 31.786 26.992 -20.455 1.00 0.00 H new ATOM 0 HB ILE A 24 29.814 27.449 -18.306 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.800 27.347 -17.795 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.938 28.853 -18.040 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.844 25.309 -17.328 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.049 25.038 -18.897 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.823 25.155 -18.806 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.260 28.407 -15.644 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.527 28.384 -16.048 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.403 26.855 -15.800 1.00 0.00 H new ATOM 375 N SER A 25 29.842 25.730 -21.520 1.00 0.00 N ATOM 376 CA SER A 25 28.788 24.833 -22.050 1.00 0.00 C ATOM 377 C SER A 25 28.429 23.878 -20.860 1.00 0.00 C ATOM 378 O SER A 25 28.919 22.744 -20.765 1.00 0.00 O ATOM 379 CB SER A 25 29.412 24.173 -23.291 1.00 0.00 C ATOM 380 OG SER A 25 28.478 23.285 -23.887 1.00 0.00 O ATOM 0 H SER A 25 30.781 25.342 -21.609 1.00 0.00 H new ATOM 0 HA SER A 25 27.853 25.289 -22.376 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.710 24.937 -24.009 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.315 23.630 -23.010 1.00 0.00 H new ATOM 0 HG SER A 25 28.881 22.869 -24.678 1.00 0.00 H new ATOM 386 N LEU A 26 27.610 24.415 -19.918 1.00 0.00 N ATOM 387 CA LEU A 26 27.372 23.816 -18.574 1.00 0.00 C ATOM 388 C LEU A 26 26.244 22.760 -18.637 1.00 0.00 C ATOM 389 O LEU A 26 25.267 22.944 -19.375 1.00 0.00 O ATOM 390 CB LEU A 26 27.084 24.973 -17.553 1.00 0.00 C ATOM 391 CG LEU A 26 27.331 24.749 -16.007 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.825 24.658 -15.594 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.673 25.888 -15.184 1.00 0.00 C ATOM 0 H LEU A 26 27.092 25.281 -20.069 1.00 0.00 H new ATOM 0 HA LEU A 26 28.257 23.280 -18.231 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.687 25.829 -17.856 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.039 25.260 -17.675 1.00 0.00 H new ATOM 0 HG LEU A 26 26.878 23.781 -15.792 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.896 24.504 -14.517 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.295 23.822 -16.112 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.334 25.584 -15.863 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.852 25.720 -14.122 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.105 26.845 -15.477 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.600 25.901 -15.374 1.00 0.00 H new ATOM 405 N ARG A 27 26.416 21.655 -17.884 1.00 0.00 N ATOM 406 CA ARG A 27 25.443 20.505 -17.892 1.00 0.00 C ATOM 407 C ARG A 27 24.936 20.145 -16.455 1.00 0.00 C ATOM 408 O ARG A 27 24.881 18.978 -16.041 1.00 0.00 O ATOM 409 CB ARG A 27 26.045 19.301 -18.689 1.00 0.00 C ATOM 410 CG ARG A 27 26.035 19.412 -20.238 1.00 0.00 C ATOM 411 CD ARG A 27 26.632 18.222 -21.016 1.00 0.00 C ATOM 412 NE ARG A 27 28.123 18.222 -21.054 1.00 0.00 N ATOM 413 CZ ARG A 27 28.907 17.498 -21.894 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.479 16.649 -22.840 1.00 0.00 N ATOM 415 NH2 ARG A 27 30.212 17.644 -21.768 1.00 0.00 N ATOM 0 H ARG A 27 27.211 21.519 -17.260 1.00 0.00 H new ATOM 0 HA ARG A 27 24.539 20.807 -18.421 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.076 19.161 -18.365 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.498 18.401 -18.409 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.004 19.550 -20.564 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.581 20.312 -20.519 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.288 17.293 -20.562 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.251 18.238 -22.037 1.00 0.00 H new ATOM 0 HE ARG A 27 28.600 18.825 -20.384 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.479 16.501 -22.978 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.153 16.151 -23.421 1.00 0.00 H new ATOM 0 HH21 ARG A 27 30.589 18.278 -21.064 1.00 0.00 H new ATOM 0 HH22 ARG A 27 30.844 17.123 -22.375 1.00 0.00 H new ATOM 429 N CYS A 28 24.428 21.191 -15.770 1.00 0.00 N ATOM 430 CA CYS A 28 23.940 21.143 -14.376 1.00 0.00 C ATOM 431 C CYS A 28 22.669 20.281 -14.090 1.00 0.00 C ATOM 432 O CYS A 28 22.719 19.531 -13.110 1.00 0.00 O ATOM 433 CB CYS A 28 23.813 22.581 -13.844 1.00 0.00 C ATOM 434 SG CYS A 28 23.707 22.541 -12.053 1.00 0.00 S ATOM 0 H CYS A 28 24.344 22.119 -16.184 1.00 0.00 H new ATOM 0 HA CYS A 28 24.697 20.588 -13.822 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.673 23.174 -14.156 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.927 23.059 -14.262 1.00 0.00 H new ATOM 439 N GLU A 29 21.579 20.375 -14.900 1.00 0.00 N ATOM 440 CA GLU A 29 20.329 19.595 -14.707 1.00 0.00 C ATOM 441 C GLU A 29 20.423 18.387 -15.656 1.00 0.00 C ATOM 442 O GLU A 29 20.463 18.576 -16.893 1.00 0.00 O ATOM 443 CB GLU A 29 19.110 20.527 -14.963 1.00 0.00 C ATOM 444 CG GLU A 29 17.731 20.004 -14.505 1.00 0.00 C ATOM 445 CD GLU A 29 16.612 20.980 -14.845 1.00 0.00 C ATOM 446 OE1 GLU A 29 15.873 20.851 -15.820 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.535 22.005 -13.940 1.00 0.00 O ATOM 448 OXT GLU A 29 20.458 17.242 -15.156 1.00 0.00 O ATOM 0 H GLU A 29 21.545 20.997 -15.708 1.00 0.00 H new ATOM 0 HA GLU A 29 20.197 19.218 -13.693 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.297 21.477 -14.463 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.058 20.734 -16.032 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.531 19.043 -14.979 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.747 19.831 -13.429 1.00 0.00 H new TER 456 GLU A 29