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 (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= -0.188 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= -0.129 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 20.883 18.345 -9.425 1.00 0.00 N ATOM 2 CA SER A 1 21.923 19.000 -10.240 1.00 0.00 C ATOM 3 C SER A 1 23.230 18.183 -10.159 1.00 0.00 C ATOM 4 O SER A 1 23.692 17.864 -9.056 1.00 0.00 O ATOM 5 CB SER A 1 22.157 20.425 -9.725 1.00 0.00 C ATOM 6 OG SER A 1 20.977 21.204 -9.864 1.00 0.00 O ATOM 0 H1 SER A 1 20.002 18.895 -9.479 1.00 0.00 H new ATOM 0 H2 SER A 1 20.714 17.384 -9.785 1.00 0.00 H new ATOM 0 H3 SER A 1 21.199 18.293 -8.435 1.00 0.00 H new ATOM 0 HA SER A 1 21.598 19.049 -11.279 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.459 20.395 -8.678 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.973 20.889 -10.279 1.00 0.00 H new ATOM 0 HG SER A 1 21.142 22.110 -9.529 1.00 0.00 H new ATOM 14 N LYS A 2 23.809 17.865 -11.338 1.00 0.00 N ATOM 15 CA LYS A 2 25.106 17.136 -11.472 1.00 0.00 C ATOM 16 C LYS A 2 25.836 17.756 -12.699 1.00 0.00 C ATOM 17 O LYS A 2 25.579 17.354 -13.841 1.00 0.00 O ATOM 18 CB LYS A 2 24.984 15.574 -11.481 1.00 0.00 C ATOM 19 CG LYS A 2 24.174 14.847 -12.595 1.00 0.00 C ATOM 20 CD LYS A 2 24.148 13.310 -12.453 1.00 0.00 C ATOM 21 CE LYS A 2 23.344 12.605 -13.557 1.00 0.00 C ATOM 22 NZ LYS A 2 23.366 11.148 -13.356 1.00 0.00 N ATOM 0 H LYS A 2 23.391 18.106 -12.237 1.00 0.00 H new ATOM 0 HA LYS A 2 25.712 17.277 -10.577 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.997 15.173 -11.508 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.550 15.280 -10.525 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.150 15.219 -12.586 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.599 15.105 -13.565 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.171 12.935 -12.464 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.724 13.050 -11.483 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.315 12.964 -13.552 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.762 12.850 -14.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.819 10.685 -14.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.349 10.809 -13.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.946 10.919 -12.433 1.00 0.00 H new ATOM 36 N TYR A 3 26.700 18.758 -12.432 1.00 0.00 N ATOM 37 CA TYR A 3 27.394 19.568 -13.474 1.00 0.00 C ATOM 38 C TYR A 3 28.688 18.856 -14.004 1.00 0.00 C ATOM 39 O TYR A 3 29.358 18.153 -13.238 1.00 0.00 O ATOM 40 CB TYR A 3 27.621 21.013 -12.918 1.00 0.00 C ATOM 41 CG TYR A 3 28.719 21.196 -11.846 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.046 21.342 -12.228 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.408 21.095 -10.500 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.040 21.399 -11.278 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.410 21.129 -9.555 1.00 0.00 C ATOM 46 CZ TYR A 3 30.726 21.290 -9.938 1.00 0.00 C ATOM 47 OH TYR A 3 31.718 21.324 -8.994 1.00 0.00 O ATOM 0 H TYR A 3 26.942 19.036 -11.481 1.00 0.00 H new ATOM 0 HA TYR A 3 26.769 19.659 -14.362 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.859 21.664 -13.759 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.678 21.365 -12.499 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.299 21.411 -13.276 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.379 20.989 -10.191 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.068 21.529 -11.581 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.164 21.029 -8.508 1.00 0.00 H new ATOM 0 HH TYR A 3 31.323 21.236 -8.101 1.00 0.00 H new ATOM 57 N GLU A 4 29.037 19.104 -15.286 1.00 0.00 N ATOM 58 CA GLU A 4 30.333 18.707 -15.906 1.00 0.00 C ATOM 59 C GLU A 4 30.841 20.004 -16.601 1.00 0.00 C ATOM 60 O GLU A 4 30.170 20.481 -17.527 1.00 0.00 O ATOM 61 CB GLU A 4 30.075 17.507 -16.866 1.00 0.00 C ATOM 62 CG GLU A 4 31.274 16.901 -17.632 1.00 0.00 C ATOM 63 CD GLU A 4 30.853 15.795 -18.598 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.924 15.908 -19.820 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.395 14.677 -17.948 1.00 0.00 O ATOM 0 H GLU A 4 28.420 19.593 -15.934 1.00 0.00 H new ATOM 0 HA GLU A 4 31.095 18.353 -15.211 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.617 16.708 -16.282 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.338 17.825 -17.603 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.782 17.689 -18.187 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.993 16.500 -16.917 1.00 0.00 H new ATOM 73 N TYR A 5 32.023 20.526 -16.184 1.00 0.00 N ATOM 74 CA TYR A 5 32.694 21.659 -16.898 1.00 0.00 C ATOM 75 C TYR A 5 34.182 21.380 -17.188 1.00 0.00 C ATOM 76 O TYR A 5 34.981 21.299 -16.252 1.00 0.00 O ATOM 77 CB TYR A 5 32.472 23.021 -16.221 1.00 0.00 C ATOM 78 CG TYR A 5 33.050 23.385 -14.837 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.385 23.758 -14.719 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.216 23.535 -13.734 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.877 24.226 -13.517 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.713 24.009 -12.536 1.00 0.00 C ATOM 83 CZ TYR A 5 34.044 24.349 -12.425 1.00 0.00 C ATOM 84 OH TYR A 5 34.534 24.828 -11.238 1.00 0.00 O ATOM 0 H TYR A 5 32.532 20.189 -15.367 1.00 0.00 H new ATOM 0 HA TYR A 5 32.199 21.727 -17.866 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.842 23.774 -16.917 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.393 23.156 -16.149 1.00 0.00 H new ATOM 0 HD1 TYR A 5 35.041 23.681 -15.574 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.170 23.278 -13.815 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.919 24.497 -13.432 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.057 24.114 -11.684 1.00 0.00 H new ATOM 0 HH TYR A 5 33.815 24.852 -10.573 1.00 0.00 H new ATOM 94 N THR A 6 34.526 21.261 -18.490 1.00 0.00 N ATOM 95 CA THR A 6 35.873 20.858 -18.960 1.00 0.00 C ATOM 96 C THR A 6 36.623 22.175 -19.306 1.00 0.00 C ATOM 97 O THR A 6 36.447 22.731 -20.398 1.00 0.00 O ATOM 98 CB THR A 6 35.709 19.846 -20.142 1.00 0.00 C ATOM 99 OG1 THR A 6 34.688 18.886 -19.878 1.00 0.00 O ATOM 100 CG2 THR A 6 36.960 19.026 -20.482 1.00 0.00 C ATOM 0 H THR A 6 33.872 21.443 -19.251 1.00 0.00 H new ATOM 0 HA THR A 6 36.469 20.328 -18.218 1.00 0.00 H new ATOM 0 HB THR A 6 35.471 20.500 -20.981 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.612 18.272 -20.638 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.741 18.356 -21.314 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.771 19.699 -20.762 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.258 18.440 -19.613 1.00 0.00 H new ATOM 108 N VAL A 7 37.434 22.653 -18.338 1.00 0.00 N ATOM 109 CA VAL A 7 38.259 23.898 -18.489 1.00 0.00 C ATOM 110 C VAL A 7 39.713 23.350 -18.780 1.00 0.00 C ATOM 111 O VAL A 7 40.239 22.804 -17.801 1.00 0.00 O ATOM 112 CB VAL A 7 38.060 24.918 -17.289 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.097 26.080 -17.192 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.636 25.565 -17.240 1.00 0.00 C ATOM 0 H VAL A 7 37.544 22.199 -17.431 1.00 0.00 H new ATOM 0 HA VAL A 7 37.960 24.549 -19.310 1.00 0.00 H new ATOM 0 HB VAL A 7 38.214 24.255 -16.437 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.859 26.710 -16.335 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.098 25.665 -17.070 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.060 26.678 -18.103 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.576 26.250 -16.394 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.454 26.113 -18.164 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.885 24.783 -17.128 1.00 0.00 H new HETATM 124 N DPR A 8 40.404 23.407 -19.995 1.00 0.00 N HETATM 125 CA DPR A 8 41.696 22.704 -20.217 1.00 0.00 C HETATM 126 CB DPR A 8 42.281 23.395 -21.459 1.00 0.00 C HETATM 127 CG DPR A 8 41.074 23.822 -22.276 1.00 0.00 C HETATM 128 CD DPR A 8 40.038 24.190 -21.214 1.00 0.00 C HETATM 129 C DPR A 8 41.499 21.159 -20.323 1.00 0.00 C HETATM 130 O DPR A 8 40.400 20.673 -20.625 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.305 24.669 -22.922 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.720 23.017 -22.920 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.031 23.943 -21.549 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.052 25.261 -21.009 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.893 24.253 -21.182 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.920 22.716 -22.024 1.00 0.00 H new HETATM 0 HA DPR A 8 42.398 22.781 -19.387 1.00 0.00 H new ATOM 138 N SER A 9 42.576 20.438 -19.990 1.00 0.00 N ATOM 139 CA SER A 9 42.515 18.973 -19.720 1.00 0.00 C ATOM 140 C SER A 9 42.098 18.668 -18.230 1.00 0.00 C ATOM 141 O SER A 9 42.731 17.837 -17.559 1.00 0.00 O ATOM 142 CB SER A 9 43.875 18.379 -20.139 1.00 0.00 C ATOM 143 OG SER A 9 44.089 18.530 -21.537 1.00 0.00 O ATOM 0 H SER A 9 43.511 20.836 -19.897 1.00 0.00 H new ATOM 0 HA SER A 9 41.731 18.492 -20.306 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.676 18.873 -19.590 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.911 17.322 -19.874 1.00 0.00 H new ATOM 0 HG SER A 9 44.958 18.147 -21.778 1.00 0.00 H new ATOM 149 N TYR A 10 41.013 19.322 -17.704 1.00 0.00 N ATOM 150 CA TYR A 10 40.572 19.184 -16.291 1.00 0.00 C ATOM 151 C TYR A 10 39.024 19.263 -16.349 1.00 0.00 C ATOM 152 O TYR A 10 38.437 20.348 -16.445 1.00 0.00 O ATOM 153 CB TYR A 10 41.226 20.251 -15.343 1.00 0.00 C ATOM 154 CG TYR A 10 41.813 19.677 -14.035 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.133 19.236 -13.992 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.028 19.562 -12.894 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.651 18.691 -12.835 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.554 19.015 -11.740 1.00 0.00 C ATOM 159 CZ TYR A 10 42.863 18.581 -11.709 1.00 0.00 C ATOM 160 OH TYR A 10 43.377 18.036 -10.563 1.00 0.00 O ATOM 0 H TYR A 10 40.429 19.954 -18.251 1.00 0.00 H new ATOM 0 HA TYR A 10 40.898 18.241 -15.851 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.019 20.763 -15.887 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.477 21.001 -15.091 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.756 19.321 -14.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.003 19.902 -12.910 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.675 18.350 -12.811 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.937 18.927 -10.858 1.00 0.00 H new ATOM 0 HH TYR A 10 42.690 18.034 -9.865 1.00 0.00 H new ATOM 170 N THR A 11 38.409 18.068 -16.308 1.00 0.00 N ATOM 171 CA THR A 11 36.938 17.858 -16.413 1.00 0.00 C ATOM 172 C THR A 11 36.389 17.957 -14.961 1.00 0.00 C ATOM 173 O THR A 11 36.633 17.034 -14.172 1.00 0.00 O ATOM 174 CB THR A 11 36.657 16.499 -17.137 1.00 0.00 C ATOM 175 OG1 THR A 11 37.459 16.372 -18.308 1.00 0.00 O ATOM 176 CG2 THR A 11 35.208 16.270 -17.605 1.00 0.00 C ATOM 0 H THR A 11 38.925 17.195 -16.199 1.00 0.00 H new ATOM 0 HA THR A 11 36.427 18.604 -17.022 1.00 0.00 H new ATOM 0 HB THR A 11 36.888 15.765 -16.365 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.269 15.515 -18.744 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.132 15.298 -18.092 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.539 16.298 -16.745 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.925 17.052 -18.310 1.00 0.00 H new ATOM 184 N PHE A 12 35.713 19.084 -14.613 1.00 0.00 N ATOM 185 CA PHE A 12 35.261 19.339 -13.213 1.00 0.00 C ATOM 186 C PHE A 12 33.814 18.787 -13.079 1.00 0.00 C ATOM 187 O PHE A 12 32.829 19.473 -13.392 1.00 0.00 O ATOM 188 CB PHE A 12 35.358 20.835 -12.838 1.00 0.00 C ATOM 189 CG PHE A 12 36.778 21.429 -12.748 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.487 21.396 -11.553 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.364 22.014 -13.865 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.749 21.950 -11.475 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.625 22.568 -13.779 1.00 0.00 C ATOM 194 CZ PHE A 12 39.318 22.537 -12.586 1.00 0.00 C ATOM 0 H PHE A 12 35.470 19.824 -15.272 1.00 0.00 H new ATOM 0 HA PHE A 12 35.916 18.827 -12.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.794 21.409 -13.573 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.866 20.979 -11.876 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.048 20.934 -10.681 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.830 22.035 -14.804 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.292 21.924 -10.542 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.071 23.028 -14.649 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.305 22.972 -12.522 1.00 0.00 H new ATOM 204 N ARG A 13 33.722 17.511 -12.651 1.00 0.00 N ATOM 205 CA ARG A 13 32.428 16.796 -12.461 1.00 0.00 C ATOM 206 C ARG A 13 32.162 16.757 -10.932 1.00 0.00 C ATOM 207 O ARG A 13 33.047 16.359 -10.160 1.00 0.00 O ATOM 208 CB ARG A 13 32.454 15.331 -12.987 1.00 0.00 C ATOM 209 CG ARG A 13 32.504 15.151 -14.521 1.00 0.00 C ATOM 210 CD ARG A 13 32.507 13.693 -14.998 1.00 0.00 C ATOM 211 NE ARG A 13 32.672 13.627 -16.472 1.00 0.00 N ATOM 212 CZ ARG A 13 32.668 12.501 -17.232 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.514 11.245 -16.787 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.832 12.658 -18.533 1.00 0.00 N ATOM 0 H ARG A 13 34.538 16.942 -12.426 1.00 0.00 H new ATOM 0 HA ARG A 13 31.656 17.322 -13.023 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.320 14.829 -12.556 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.569 14.818 -12.612 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.647 15.661 -14.961 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.398 15.645 -14.902 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.315 13.147 -14.511 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.575 13.208 -14.709 1.00 0.00 H new ATOM 0 HE ARG A 13 32.801 14.513 -16.961 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.384 11.069 -15.791 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.526 10.466 -17.445 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.954 13.593 -18.923 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.837 11.844 -19.148 1.00 0.00 H new ATOM 228 N GLY A 14 30.932 17.127 -10.537 1.00 0.00 N ATOM 229 CA GLY A 14 30.509 17.117 -9.118 1.00 0.00 C ATOM 230 C GLY A 14 29.047 17.628 -8.861 1.00 0.00 C ATOM 231 O GLY A 14 28.554 18.288 -9.784 1.00 0.00 O ATOM 0 H GLY A 14 30.206 17.439 -11.182 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.595 16.100 -8.735 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.200 17.734 -8.543 1.00 0.00 H new ATOM 235 N PRO A 15 28.302 17.435 -7.704 1.00 0.00 N ATOM 236 CA PRO A 15 26.942 18.015 -7.529 1.00 0.00 C ATOM 237 C PRO A 15 26.964 19.502 -7.055 1.00 0.00 C ATOM 238 O PRO A 15 27.876 19.908 -6.325 1.00 0.00 O ATOM 239 CB PRO A 15 26.292 17.040 -6.533 1.00 0.00 C ATOM 240 CG PRO A 15 27.422 16.510 -5.654 1.00 0.00 C ATOM 241 CD PRO A 15 28.628 16.498 -6.589 1.00 0.00 C ATOM 0 HA PRO A 15 26.379 18.094 -8.459 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.536 17.545 -5.932 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.792 16.225 -7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.592 17.151 -4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.200 15.513 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.530 16.816 -6.065 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.817 15.493 -6.968 1.00 0.00 H new ATOM 249 N GLY A 16 25.926 20.262 -7.469 1.00 0.00 N ATOM 250 CA GLY A 16 25.701 21.663 -7.035 1.00 0.00 C ATOM 251 C GLY A 16 26.538 22.653 -7.860 1.00 0.00 C ATOM 252 O GLY A 16 27.741 22.749 -7.605 1.00 0.00 O ATOM 0 H GLY A 16 25.216 19.921 -8.117 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.644 21.909 -7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.955 21.763 -5.980 1.00 0.00 H new ATOM 256 N CYS A 17 25.897 23.373 -8.805 1.00 0.00 N ATOM 257 CA CYS A 17 26.587 24.193 -9.840 1.00 0.00 C ATOM 258 C CYS A 17 27.228 25.503 -9.210 1.00 0.00 C ATOM 259 O CYS A 17 26.401 26.344 -8.828 1.00 0.00 O ATOM 260 CB CYS A 17 25.609 24.492 -10.996 1.00 0.00 C ATOM 261 SG CYS A 17 24.737 23.004 -11.555 1.00 0.00 S ATOM 0 H CYS A 17 24.880 23.406 -8.877 1.00 0.00 H new ATOM 0 HA CYS A 17 27.423 23.629 -10.253 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.882 25.237 -10.672 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.158 24.925 -11.832 1.00 0.00 H new ATOM 266 N PRO A 18 28.584 25.745 -9.007 1.00 0.00 N ATOM 267 CA PRO A 18 29.085 26.899 -8.211 1.00 0.00 C ATOM 268 C PRO A 18 29.215 28.211 -9.053 1.00 0.00 C ATOM 269 O PRO A 18 28.386 29.107 -8.858 1.00 0.00 O ATOM 270 CB PRO A 18 30.311 26.290 -7.492 1.00 0.00 C ATOM 271 CG PRO A 18 30.914 25.316 -8.501 1.00 0.00 C ATOM 272 CD PRO A 18 29.707 24.805 -9.287 1.00 0.00 C ATOM 0 HA PRO A 18 28.415 27.309 -7.456 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.028 27.062 -7.211 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.018 25.778 -6.575 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.634 25.811 -9.152 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.441 24.501 -8.004 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.926 24.771 -10.354 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.448 23.791 -8.982 1.00 0.00 H new ATOM 280 N THR A 19 30.205 28.300 -9.969 1.00 0.00 N ATOM 281 CA THR A 19 30.440 29.455 -10.869 1.00 0.00 C ATOM 282 C THR A 19 29.740 29.142 -12.220 1.00 0.00 C ATOM 283 O THR A 19 29.811 28.012 -12.724 1.00 0.00 O ATOM 284 CB THR A 19 31.964 29.697 -11.090 1.00 0.00 C ATOM 285 OG1 THR A 19 32.629 28.487 -11.435 1.00 0.00 O ATOM 286 CG2 THR A 19 32.731 30.383 -9.943 1.00 0.00 C ATOM 0 H THR A 19 30.882 27.550 -10.108 1.00 0.00 H new ATOM 0 HA THR A 19 30.034 30.363 -10.424 1.00 0.00 H new ATOM 0 HB THR A 19 31.980 30.413 -11.912 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.583 28.665 -11.570 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.779 30.493 -10.221 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.300 31.366 -9.754 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.657 29.775 -9.041 1.00 0.00 H new ATOM 294 N VAL A 20 29.100 30.177 -12.796 1.00 0.00 N ATOM 295 CA VAL A 20 28.384 30.081 -14.124 1.00 0.00 C ATOM 296 C VAL A 20 28.806 31.352 -14.975 1.00 0.00 C ATOM 297 O VAL A 20 27.989 32.162 -15.434 1.00 0.00 O ATOM 298 CB VAL A 20 26.833 29.894 -13.939 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.019 29.718 -15.261 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.331 28.801 -12.939 1.00 0.00 C ATOM 0 H VAL A 20 29.053 31.105 -12.374 1.00 0.00 H new ATOM 0 HA VAL A 20 28.679 29.188 -14.675 1.00 0.00 H new ATOM 0 HB VAL A 20 26.631 30.864 -13.485 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.962 29.597 -15.024 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.151 30.599 -15.890 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.375 28.836 -15.793 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.241 28.795 -12.923 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.695 27.823 -13.256 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.707 29.022 -11.940 1.00 0.00 H new ATOM 310 N LYS A 21 30.108 31.382 -15.232 1.00 0.00 N ATOM 311 CA LYS A 21 30.838 32.493 -15.911 1.00 0.00 C ATOM 312 C LYS A 21 30.552 32.563 -17.464 1.00 0.00 C ATOM 313 O LYS A 21 30.208 31.498 -17.997 1.00 0.00 O ATOM 314 CB LYS A 21 32.375 32.432 -15.626 1.00 0.00 C ATOM 315 CG LYS A 21 32.918 32.681 -14.188 1.00 0.00 C ATOM 316 CD LYS A 21 32.940 34.150 -13.703 1.00 0.00 C ATOM 317 CE LYS A 21 33.515 34.331 -12.291 1.00 0.00 C ATOM 318 NZ LYS A 21 33.495 35.753 -11.915 1.00 0.00 N ATOM 0 H LYS A 21 30.725 30.613 -14.971 1.00 0.00 H new ATOM 0 HA LYS A 21 30.448 33.415 -15.480 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.722 31.446 -15.936 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.854 33.159 -16.282 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.315 32.100 -13.490 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.934 32.289 -14.134 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.527 34.744 -14.403 1.00 0.00 H new ATOM 0 HD3 LYS A 21 31.924 34.544 -13.724 1.00 0.00 H new ATOM 0 HE2 LYS A 21 32.933 33.750 -11.576 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.536 33.952 -12.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 33.886 35.865 -10.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.069 36.298 -12.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 32.516 36.103 -11.932 1.00 0.00 H new ATOM 332 N PRO A 22 30.674 33.705 -18.249 1.00 0.00 N ATOM 333 CA PRO A 22 30.137 33.791 -19.635 1.00 0.00 C ATOM 334 C PRO A 22 31.038 33.044 -20.658 1.00 0.00 C ATOM 335 O PRO A 22 32.049 33.579 -21.130 1.00 0.00 O ATOM 336 CB PRO A 22 29.946 35.304 -19.877 1.00 0.00 C ATOM 337 CG PRO A 22 30.035 35.918 -18.480 1.00 0.00 C ATOM 338 CD PRO A 22 31.075 35.062 -17.791 1.00 0.00 C ATOM 0 HA PRO A 22 29.186 33.277 -19.770 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.716 35.703 -20.538 1.00 0.00 H new ATOM 0 HB3 PRO A 22 28.984 35.515 -20.345 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.337 36.965 -18.519 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.076 35.881 -17.962 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.089 35.318 -18.098 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.036 35.159 -16.706 1.00 0.00 H new HETATM 346 N DAL A 23 30.645 31.783 -20.942 1.00 0.00 N HETATM 347 CA DAL A 23 31.348 30.871 -21.897 1.00 0.00 C HETATM 348 CB DAL A 23 30.549 30.823 -23.210 1.00 0.00 C HETATM 349 C DAL A 23 31.631 29.413 -21.441 1.00 0.00 C HETATM 350 O DAL A 23 32.566 28.834 -22.005 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.545 30.448 -23.011 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.485 31.825 -23.634 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.050 30.161 -23.917 1.00 0.00 H new HETATM 0 HA DAL A 23 32.340 31.313 -21.993 1.00 0.00 H new ATOM 356 N ILE A 24 30.851 28.805 -20.510 1.00 0.00 N ATOM 357 CA ILE A 24 30.922 27.358 -20.160 1.00 0.00 C ATOM 358 C ILE A 24 29.754 26.715 -20.996 1.00 0.00 C ATOM 359 O ILE A 24 28.634 27.234 -21.105 1.00 0.00 O ATOM 360 CB ILE A 24 30.830 27.019 -18.605 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.782 27.852 -17.655 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.021 25.484 -18.327 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.407 27.881 -16.163 1.00 0.00 C ATOM 0 H ILE A 24 30.146 29.310 -19.974 1.00 0.00 H new ATOM 0 HA ILE A 24 31.904 26.953 -20.403 1.00 0.00 H new ATOM 0 HB ILE A 24 29.817 27.327 -18.348 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.791 27.450 -17.746 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.814 28.879 -18.019 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.951 25.297 -17.255 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.245 24.921 -18.845 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.000 25.168 -18.687 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.134 28.483 -15.617 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.414 28.316 -16.046 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.407 26.865 -15.768 1.00 0.00 H new ATOM 375 N SER A 25 30.097 25.523 -21.499 1.00 0.00 N ATOM 376 CA SER A 25 29.128 24.534 -22.029 1.00 0.00 C ATOM 377 C SER A 25 28.799 23.585 -20.822 1.00 0.00 C ATOM 378 O SER A 25 29.335 22.475 -20.701 1.00 0.00 O ATOM 379 CB SER A 25 29.837 23.889 -23.232 1.00 0.00 C ATOM 380 OG SER A 25 28.990 22.918 -23.828 1.00 0.00 O ATOM 0 H SER A 25 31.065 25.207 -21.554 1.00 0.00 H new ATOM 0 HA SER A 25 28.172 24.911 -22.392 1.00 0.00 H new ATOM 0 HB2 SER A 25 30.099 24.653 -23.963 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.768 23.423 -22.910 1.00 0.00 H new ATOM 0 HG SER A 25 29.446 22.512 -24.594 1.00 0.00 H new ATOM 386 N LEU A 26 27.949 24.105 -19.899 1.00 0.00 N ATOM 387 CA LEU A 26 27.723 23.522 -18.546 1.00 0.00 C ATOM 388 C LEU A 26 26.562 22.502 -18.601 1.00 0.00 C ATOM 389 O LEU A 26 25.596 22.687 -19.354 1.00 0.00 O ATOM 390 CB LEU A 26 27.490 24.705 -17.544 1.00 0.00 C ATOM 391 CG LEU A 26 27.521 24.501 -15.976 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.905 24.141 -15.381 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.994 25.777 -15.260 1.00 0.00 C ATOM 0 H LEU A 26 27.397 24.945 -20.072 1.00 0.00 H new ATOM 0 HA LEU A 26 28.588 22.960 -18.194 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.238 25.464 -17.776 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.517 25.132 -17.785 1.00 0.00 H new ATOM 0 HG LEU A 26 26.878 23.639 -15.799 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.817 24.023 -14.301 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.258 23.208 -15.820 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.615 24.938 -15.602 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.020 25.626 -14.181 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.623 26.627 -15.522 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.969 25.974 -15.574 1.00 0.00 H new ATOM 405 N ARG A 27 26.709 21.414 -17.823 1.00 0.00 N ATOM 406 CA ARG A 27 25.693 20.304 -17.766 1.00 0.00 C ATOM 407 C ARG A 27 24.990 20.230 -16.370 1.00 0.00 C ATOM 408 O ARG A 27 24.796 19.159 -15.776 1.00 0.00 O ATOM 409 CB ARG A 27 26.336 18.960 -18.240 1.00 0.00 C ATOM 410 CG ARG A 27 26.555 18.782 -19.767 1.00 0.00 C ATOM 411 CD ARG A 27 27.212 17.461 -20.215 1.00 0.00 C ATOM 412 NE ARG A 27 26.268 16.307 -20.244 1.00 0.00 N ATOM 413 CZ ARG A 27 26.480 15.109 -20.849 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.579 14.751 -21.530 1.00 0.00 N ATOM 415 NH2 ARG A 27 25.515 14.214 -20.758 1.00 0.00 N ATOM 0 H ARG A 27 27.516 21.264 -17.218 1.00 0.00 H new ATOM 0 HA ARG A 27 24.885 20.519 -18.465 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.301 18.853 -17.745 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.706 18.142 -17.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.588 18.869 -20.263 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.171 19.608 -20.123 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.639 17.596 -21.209 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.037 17.228 -19.542 1.00 0.00 H new ATOM 0 HE ARG A 27 25.377 16.429 -19.763 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.354 15.407 -21.629 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.640 13.823 -21.949 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.659 14.437 -20.251 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.625 13.299 -21.195 1.00 0.00 H new ATOM 429 N CYS A 28 24.492 21.408 -15.938 1.00 0.00 N ATOM 430 CA CYS A 28 23.870 21.638 -14.613 1.00 0.00 C ATOM 431 C CYS A 28 22.590 20.801 -14.271 1.00 0.00 C ATOM 432 O CYS A 28 22.563 20.258 -13.161 1.00 0.00 O ATOM 433 CB CYS A 28 23.666 23.158 -14.416 1.00 0.00 C ATOM 434 SG CYS A 28 23.197 23.496 -12.715 1.00 0.00 S ATOM 0 H CYS A 28 24.511 22.249 -16.515 1.00 0.00 H new ATOM 0 HA CYS A 28 24.576 21.246 -13.881 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.584 23.692 -14.662 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.894 23.521 -15.094 1.00 0.00 H new ATOM 439 N GLU A 29 21.579 20.697 -15.174 1.00 0.00 N ATOM 440 CA GLU A 29 20.326 19.925 -14.935 1.00 0.00 C ATOM 441 C GLU A 29 20.517 18.550 -15.591 1.00 0.00 C ATOM 442 O GLU A 29 20.744 18.472 -16.821 1.00 0.00 O ATOM 443 CB GLU A 29 19.062 20.641 -15.494 1.00 0.00 C ATOM 444 CG GLU A 29 18.540 21.848 -14.685 1.00 0.00 C ATOM 445 CD GLU A 29 17.325 22.488 -15.341 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.179 22.063 -15.206 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.666 23.583 -16.092 1.00 0.00 O ATOM 448 OXT GLU A 29 20.440 17.534 -14.866 1.00 0.00 O ATOM 0 H GLU A 29 21.608 21.146 -16.089 1.00 0.00 H new ATOM 0 HA GLU A 29 20.153 19.832 -13.863 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.281 20.978 -16.507 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.259 19.907 -15.569 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.280 21.524 -13.677 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.333 22.590 -14.587 1.00 0.00 H new TER 456 GLU A 29