USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 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 Single : A 1 SER N :NH3+ 170:sc= 0.871 (180deg=0.826) USER MOD Single : A 1 SER OG : rot 85:sc= 0.238 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 53:sc= 0.368 USER MOD Single : A 9 SER OG : rot 37:sc= 0.0461 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0974 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000978 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 21.993 19.886 -10.571 1.00 0.00 N ATOM 2 CA SER A 1 22.102 18.655 -9.753 1.00 0.00 C ATOM 3 C SER A 1 23.441 17.873 -9.904 1.00 0.00 C ATOM 4 O SER A 1 24.030 17.562 -8.864 1.00 0.00 O ATOM 5 CB SER A 1 20.847 17.785 -9.952 1.00 0.00 C ATOM 6 OG SER A 1 19.681 18.485 -9.536 1.00 0.00 O ATOM 0 H1 SER A 1 21.016 20.241 -10.535 1.00 0.00 H new ATOM 0 H2 SER A 1 22.639 20.610 -10.196 1.00 0.00 H new ATOM 0 H3 SER A 1 22.248 19.672 -11.556 1.00 0.00 H new ATOM 0 HA SER A 1 22.141 18.971 -8.711 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.755 17.505 -11.001 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.945 16.860 -9.383 1.00 0.00 H new ATOM 0 HG SER A 1 19.364 19.055 -10.267 1.00 0.00 H new ATOM 14 N LYS A 2 23.906 17.552 -11.139 1.00 0.00 N ATOM 15 CA LYS A 2 25.189 16.847 -11.399 1.00 0.00 C ATOM 16 C LYS A 2 25.792 17.539 -12.658 1.00 0.00 C ATOM 17 O LYS A 2 25.427 17.223 -13.799 1.00 0.00 O ATOM 18 CB LYS A 2 25.015 15.309 -11.598 1.00 0.00 C ATOM 19 CG LYS A 2 24.614 14.426 -10.384 1.00 0.00 C ATOM 20 CD LYS A 2 23.094 14.275 -10.144 1.00 0.00 C ATOM 21 CE LYS A 2 22.742 13.391 -8.938 1.00 0.00 C ATOM 22 NZ LYS A 2 21.282 13.294 -8.784 1.00 0.00 N ATOM 0 H LYS A 2 23.395 17.778 -11.992 1.00 0.00 H new ATOM 0 HA LYS A 2 25.854 16.923 -10.538 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.263 15.162 -12.373 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.955 14.921 -11.989 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.043 13.433 -10.522 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.066 14.847 -9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.659 15.264 -9.998 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.634 13.854 -11.038 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.167 12.396 -9.071 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.183 13.807 -8.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 21.058 12.693 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 20.885 14.244 -8.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 20.869 12.876 -9.642 1.00 0.00 H new ATOM 36 N TYR A 3 26.683 18.518 -12.408 1.00 0.00 N ATOM 37 CA TYR A 3 27.357 19.329 -13.463 1.00 0.00 C ATOM 38 C TYR A 3 28.667 18.635 -13.970 1.00 0.00 C ATOM 39 O TYR A 3 29.321 17.917 -13.204 1.00 0.00 O ATOM 40 CB TYR A 3 27.540 20.792 -12.930 1.00 0.00 C ATOM 41 CG TYR A 3 28.636 21.040 -11.865 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.965 21.171 -12.251 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.324 21.057 -10.516 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.957 21.313 -11.308 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.324 21.183 -9.574 1.00 0.00 C ATOM 46 CZ TYR A 3 30.640 21.318 -9.966 1.00 0.00 C ATOM 47 OH TYR A 3 31.628 21.449 -9.026 1.00 0.00 O ATOM 0 H TYR A 3 26.964 18.777 -11.462 1.00 0.00 H new ATOM 0 HA TYR A 3 26.738 19.395 -14.358 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.751 21.436 -13.784 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.587 21.118 -12.513 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.221 21.161 -13.300 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.295 20.971 -10.200 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.985 21.421 -11.619 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.075 21.176 -8.523 1.00 0.00 H new ATOM 0 HH TYR A 3 31.231 21.434 -8.130 1.00 0.00 H new ATOM 57 N GLU A 4 29.054 18.915 -15.238 1.00 0.00 N ATOM 58 CA GLU A 4 30.371 18.537 -15.826 1.00 0.00 C ATOM 59 C GLU A 4 30.854 19.809 -16.582 1.00 0.00 C ATOM 60 O GLU A 4 30.169 20.233 -17.523 1.00 0.00 O ATOM 61 CB GLU A 4 30.182 17.277 -16.728 1.00 0.00 C ATOM 62 CG GLU A 4 31.418 16.635 -17.402 1.00 0.00 C ATOM 63 CD GLU A 4 31.850 17.346 -18.684 1.00 0.00 C ATOM 64 OE1 GLU A 4 32.407 18.441 -18.694 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.539 16.622 -19.805 1.00 0.00 O ATOM 0 H GLU A 4 28.455 19.417 -15.894 1.00 0.00 H new ATOM 0 HA GLU A 4 31.128 18.250 -15.096 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.704 16.508 -16.121 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.479 17.542 -17.518 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.249 16.637 -16.697 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.197 15.592 -17.631 1.00 0.00 H new ATOM 73 N TYR A 5 32.031 20.368 -16.197 1.00 0.00 N ATOM 74 CA TYR A 5 32.661 21.509 -16.932 1.00 0.00 C ATOM 75 C TYR A 5 34.144 21.230 -17.268 1.00 0.00 C ATOM 76 O TYR A 5 34.973 21.200 -16.355 1.00 0.00 O ATOM 77 CB TYR A 5 32.441 22.865 -16.230 1.00 0.00 C ATOM 78 CG TYR A 5 33.150 23.257 -14.911 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.453 23.745 -14.939 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.455 23.287 -13.708 1.00 0.00 C ATOM 81 CE1 TYR A 5 35.050 24.216 -13.786 1.00 0.00 C ATOM 82 CE2 TYR A 5 33.058 23.756 -12.558 1.00 0.00 C ATOM 83 CZ TYR A 5 34.356 24.218 -12.595 1.00 0.00 C ATOM 84 OH TYR A 5 34.949 24.692 -11.455 1.00 0.00 O ATOM 0 H TYR A 5 32.564 20.053 -15.387 1.00 0.00 H new ATOM 0 HA TYR A 5 32.143 21.593 -17.887 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.695 23.635 -16.958 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.370 22.945 -16.041 1.00 0.00 H new ATOM 0 HD1 TYR A 5 35.001 23.755 -15.869 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.433 22.940 -13.672 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.065 24.584 -13.818 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.511 23.761 -11.627 1.00 0.00 H new ATOM 0 HH TYR A 5 34.321 24.622 -10.706 1.00 0.00 H new ATOM 94 N THR A 6 34.459 21.058 -18.574 1.00 0.00 N ATOM 95 CA THR A 6 35.811 20.684 -19.057 1.00 0.00 C ATOM 96 C THR A 6 36.526 22.013 -19.430 1.00 0.00 C ATOM 97 O THR A 6 36.246 22.598 -20.484 1.00 0.00 O ATOM 98 CB THR A 6 35.678 19.659 -20.233 1.00 0.00 C ATOM 99 OG1 THR A 6 34.691 18.671 -19.959 1.00 0.00 O ATOM 100 CG2 THR A 6 36.951 18.870 -20.566 1.00 0.00 C ATOM 0 H THR A 6 33.780 21.175 -19.326 1.00 0.00 H new ATOM 0 HA THR A 6 36.416 20.174 -18.307 1.00 0.00 H new ATOM 0 HB THR A 6 35.422 20.301 -21.076 1.00 0.00 H new ATOM 0 HG1 THR A 6 33.850 19.109 -19.710 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.751 18.189 -21.393 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.744 19.562 -20.849 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.263 18.298 -19.693 1.00 0.00 H new ATOM 108 N VAL A 7 37.426 22.462 -18.530 1.00 0.00 N ATOM 109 CA VAL A 7 38.230 23.717 -18.720 1.00 0.00 C ATOM 110 C VAL A 7 39.723 23.212 -18.877 1.00 0.00 C ATOM 111 O VAL A 7 40.177 22.676 -17.858 1.00 0.00 O ATOM 112 CB VAL A 7 37.915 24.816 -17.618 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.909 26.017 -17.533 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.474 25.417 -17.719 1.00 0.00 C ATOM 0 H VAL A 7 37.625 21.979 -17.654 1.00 0.00 H new ATOM 0 HA VAL A 7 37.971 24.288 -19.612 1.00 0.00 H new ATOM 0 HB VAL A 7 38.026 24.222 -16.711 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.589 26.699 -16.745 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.909 25.646 -17.308 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.924 26.545 -18.486 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.334 26.160 -16.934 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.344 25.889 -18.693 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.739 24.621 -17.601 1.00 0.00 H new ATOM 138 N SER A 9 42.755 20.365 -19.896 1.00 0.00 N ATOM 139 CA SER A 9 42.708 18.895 -19.658 1.00 0.00 C ATOM 140 C SER A 9 42.215 18.550 -18.201 1.00 0.00 C ATOM 141 O SER A 9 42.816 17.703 -17.521 1.00 0.00 O ATOM 142 CB SER A 9 44.105 18.340 -20.004 1.00 0.00 C ATOM 143 OG SER A 9 44.401 18.521 -21.383 1.00 0.00 O ATOM 0 HA SER A 9 41.969 18.412 -20.297 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.859 18.842 -19.398 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.150 17.280 -19.755 1.00 0.00 H new ATOM 0 HG SER A 9 44.032 19.377 -21.687 1.00 0.00 H new ATOM 149 N TYR A 10 41.105 19.190 -17.708 1.00 0.00 N ATOM 150 CA TYR A 10 40.634 19.052 -16.304 1.00 0.00 C ATOM 151 C TYR A 10 39.089 19.132 -16.390 1.00 0.00 C ATOM 152 O TYR A 10 38.505 20.216 -16.505 1.00 0.00 O ATOM 153 CB TYR A 10 41.269 20.119 -15.343 1.00 0.00 C ATOM 154 CG TYR A 10 41.780 19.552 -14.001 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.940 19.475 -12.896 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.085 19.078 -13.890 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.398 18.932 -11.712 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.535 18.538 -12.703 1.00 0.00 C ATOM 159 CZ TYR A 10 42.693 18.465 -11.614 1.00 0.00 C ATOM 160 OH TYR A 10 43.139 17.923 -10.437 1.00 0.00 O ATOM 0 H TYR A 10 40.523 19.808 -18.274 1.00 0.00 H new ATOM 0 HA TYR A 10 40.950 18.108 -15.860 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.099 20.604 -15.857 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.527 20.891 -15.137 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.926 19.841 -12.964 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.750 19.134 -14.740 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.739 18.872 -10.858 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.548 18.172 -12.627 1.00 0.00 H new ATOM 0 HH TYR A 10 44.072 17.643 -10.539 1.00 0.00 H new ATOM 170 N THR A 11 38.474 17.937 -16.348 1.00 0.00 N ATOM 171 CA THR A 11 37.005 17.726 -16.476 1.00 0.00 C ATOM 172 C THR A 11 36.424 17.853 -15.037 1.00 0.00 C ATOM 173 O THR A 11 36.662 16.951 -14.223 1.00 0.00 O ATOM 174 CB THR A 11 36.742 16.357 -17.185 1.00 0.00 C ATOM 175 OG1 THR A 11 37.541 16.240 -18.360 1.00 0.00 O ATOM 176 CG2 THR A 11 35.296 16.098 -17.647 1.00 0.00 C ATOM 0 H THR A 11 38.989 17.065 -16.221 1.00 0.00 H new ATOM 0 HA THR A 11 36.503 18.462 -17.104 1.00 0.00 H new ATOM 0 HB THR A 11 36.986 15.633 -16.408 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.366 15.377 -18.790 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.236 15.120 -18.124 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.629 16.123 -16.786 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.998 16.867 -18.359 1.00 0.00 H new ATOM 184 N PHE A 12 35.728 18.979 -14.733 1.00 0.00 N ATOM 185 CA PHE A 12 35.245 19.271 -13.352 1.00 0.00 C ATOM 186 C PHE A 12 33.804 18.703 -13.218 1.00 0.00 C ATOM 187 O PHE A 12 32.814 19.369 -13.555 1.00 0.00 O ATOM 188 CB PHE A 12 35.325 20.786 -13.039 1.00 0.00 C ATOM 189 CG PHE A 12 36.743 21.370 -12.873 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.427 21.881 -13.970 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.349 21.406 -11.623 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.680 22.436 -13.810 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.604 21.959 -11.471 1.00 0.00 C ATOM 194 CZ PHE A 12 39.269 22.475 -12.563 1.00 0.00 C ATOM 0 H PHE A 12 35.489 19.696 -15.418 1.00 0.00 H new ATOM 0 HA PHE A 12 35.884 18.788 -12.613 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.822 21.329 -13.839 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.766 20.977 -12.123 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.976 21.843 -14.951 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.835 20.999 -10.765 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.202 22.841 -14.664 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.066 21.988 -10.495 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.250 22.909 -12.442 1.00 0.00 H new ATOM 204 N ARG A 13 33.724 17.440 -12.749 1.00 0.00 N ATOM 205 CA ARG A 13 32.437 16.739 -12.484 1.00 0.00 C ATOM 206 C ARG A 13 32.187 16.841 -10.955 1.00 0.00 C ATOM 207 O ARG A 13 33.070 16.490 -10.159 1.00 0.00 O ATOM 208 CB ARG A 13 32.469 15.237 -12.889 1.00 0.00 C ATOM 209 CG ARG A 13 32.466 14.940 -14.408 1.00 0.00 C ATOM 210 CD ARG A 13 32.469 13.449 -14.766 1.00 0.00 C ATOM 211 NE ARG A 13 32.478 13.279 -16.241 1.00 0.00 N ATOM 212 CZ ARG A 13 32.287 12.117 -16.918 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.054 10.913 -16.375 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.334 12.179 -18.236 1.00 0.00 N ATOM 0 H ARG A 13 34.546 16.873 -12.542 1.00 0.00 H new ATOM 0 HA ARG A 13 31.651 17.205 -13.078 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.359 14.783 -12.453 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.607 14.743 -12.441 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.587 15.406 -14.854 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.340 15.410 -14.859 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.343 12.964 -14.331 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.590 12.963 -14.341 1.00 0.00 H new ATOM 0 HE ARG A 13 32.644 14.116 -16.800 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.007 10.811 -15.361 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.924 10.099 -16.976 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.507 13.071 -18.699 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.197 11.335 -18.791 1.00 0.00 H new ATOM 228 N GLY A 14 30.973 17.285 -10.584 1.00 0.00 N ATOM 229 CA GLY A 14 30.571 17.442 -9.167 1.00 0.00 C ATOM 230 C GLY A 14 29.060 17.812 -8.938 1.00 0.00 C ATOM 231 O GLY A 14 28.458 18.210 -9.944 1.00 0.00 O ATOM 0 H GLY A 14 30.245 17.545 -11.249 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.785 16.512 -8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.191 18.215 -8.713 1.00 0.00 H new ATOM 235 N PRO A 15 28.382 17.756 -7.725 1.00 0.00 N ATOM 236 CA PRO A 15 26.955 18.160 -7.594 1.00 0.00 C ATOM 237 C PRO A 15 26.756 19.691 -7.357 1.00 0.00 C ATOM 238 O PRO A 15 27.610 20.336 -6.736 1.00 0.00 O ATOM 239 CB PRO A 15 26.474 17.272 -6.433 1.00 0.00 C ATOM 240 CG PRO A 15 27.679 17.069 -5.517 1.00 0.00 C ATOM 241 CD PRO A 15 28.866 17.098 -6.475 1.00 0.00 C ATOM 0 HA PRO A 15 26.377 18.013 -8.506 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.653 17.747 -5.895 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.102 16.317 -6.803 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.750 17.857 -4.767 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.620 16.122 -4.980 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.700 17.651 -6.043 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.224 16.089 -6.681 1.00 0.00 H new ATOM 249 N GLY A 16 25.604 20.216 -7.832 1.00 0.00 N ATOM 250 CA GLY A 16 25.145 21.602 -7.553 1.00 0.00 C ATOM 251 C GLY A 16 25.884 22.648 -8.405 1.00 0.00 C ATOM 252 O GLY A 16 27.116 22.669 -8.346 1.00 0.00 O ATOM 0 H GLY A 16 24.961 19.690 -8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.074 21.673 -7.744 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.295 21.826 -6.497 1.00 0.00 H new ATOM 256 N CYS A 17 25.155 23.515 -9.146 1.00 0.00 N ATOM 257 CA CYS A 17 25.745 24.418 -10.182 1.00 0.00 C ATOM 258 C CYS A 17 26.686 25.518 -9.517 1.00 0.00 C ATOM 259 O CYS A 17 26.085 26.264 -8.731 1.00 0.00 O ATOM 260 CB CYS A 17 24.675 25.078 -11.098 1.00 0.00 C ATOM 261 SG CYS A 17 23.178 24.102 -11.392 1.00 0.00 S ATOM 0 H CYS A 17 24.144 23.614 -9.049 1.00 0.00 H new ATOM 0 HA CYS A 17 26.354 23.785 -10.828 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.384 26.031 -10.656 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.136 25.301 -12.060 1.00 0.00 H new ATOM 266 N PRO A 18 28.058 25.681 -9.694 1.00 0.00 N ATOM 267 CA PRO A 18 28.874 26.602 -8.848 1.00 0.00 C ATOM 268 C PRO A 18 28.814 28.061 -9.429 1.00 0.00 C ATOM 269 O PRO A 18 27.692 28.575 -9.501 1.00 0.00 O ATOM 270 CB PRO A 18 30.187 25.789 -8.713 1.00 0.00 C ATOM 271 CG PRO A 18 30.373 25.098 -10.059 1.00 0.00 C ATOM 272 CD PRO A 18 28.946 24.798 -10.505 1.00 0.00 C ATOM 0 HA PRO A 18 28.561 26.856 -7.835 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.031 26.440 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.118 25.062 -7.904 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.890 25.740 -10.772 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.964 24.187 -9.964 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.822 24.995 -11.570 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.701 23.748 -10.345 1.00 0.00 H new ATOM 280 N THR A 19 29.937 28.702 -9.852 1.00 0.00 N ATOM 281 CA THR A 19 29.958 30.016 -10.551 1.00 0.00 C ATOM 282 C THR A 19 29.725 29.767 -12.071 1.00 0.00 C ATOM 283 O THR A 19 30.278 28.819 -12.646 1.00 0.00 O ATOM 284 CB THR A 19 31.310 30.758 -10.328 1.00 0.00 C ATOM 285 OG1 THR A 19 32.411 29.898 -10.597 1.00 0.00 O ATOM 286 CG2 THR A 19 31.517 31.426 -8.956 1.00 0.00 C ATOM 0 H THR A 19 30.870 28.313 -9.714 1.00 0.00 H new ATOM 0 HA THR A 19 29.170 30.650 -10.145 1.00 0.00 H new ATOM 0 HB THR A 19 31.258 31.582 -11.040 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.249 30.385 -10.452 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.495 31.907 -8.929 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.740 32.174 -8.794 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.462 30.671 -8.172 1.00 0.00 H new ATOM 294 N VAL A 20 28.896 30.632 -12.684 1.00 0.00 N ATOM 295 CA VAL A 20 28.368 30.427 -14.088 1.00 0.00 C ATOM 296 C VAL A 20 28.555 31.766 -14.922 1.00 0.00 C ATOM 297 O VAL A 20 27.666 32.247 -15.636 1.00 0.00 O ATOM 298 CB VAL A 20 26.892 29.874 -14.055 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.297 29.470 -15.444 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.523 28.729 -13.052 1.00 0.00 C ATOM 0 H VAL A 20 28.563 31.490 -12.244 1.00 0.00 H new ATOM 0 HA VAL A 20 28.943 29.659 -14.606 1.00 0.00 H new ATOM 0 HB VAL A 20 26.435 30.786 -13.671 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.279 29.103 -15.311 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.286 30.339 -16.102 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.910 28.686 -15.888 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.470 28.472 -13.165 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.135 27.851 -13.261 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.707 29.066 -12.032 1.00 0.00 H new ATOM 310 N LYS A 21 29.794 32.239 -14.876 1.00 0.00 N ATOM 311 CA LYS A 21 30.341 33.352 -15.705 1.00 0.00 C ATOM 312 C LYS A 21 30.486 33.009 -17.242 1.00 0.00 C ATOM 313 O LYS A 21 30.570 31.803 -17.515 1.00 0.00 O ATOM 314 CB LYS A 21 31.586 33.985 -15.045 1.00 0.00 C ATOM 315 CG LYS A 21 32.915 33.183 -14.920 1.00 0.00 C ATOM 316 CD LYS A 21 33.986 33.919 -14.091 1.00 0.00 C ATOM 317 CE LYS A 21 35.350 33.211 -13.956 1.00 0.00 C ATOM 318 NZ LYS A 21 35.366 32.129 -12.949 1.00 0.00 N ATOM 0 H LYS A 21 30.490 31.854 -14.238 1.00 0.00 H new ATOM 0 HA LYS A 21 29.586 34.138 -15.721 1.00 0.00 H new ATOM 0 HB2 LYS A 21 31.813 34.897 -15.597 1.00 0.00 H new ATOM 0 HB3 LYS A 21 31.297 34.286 -14.038 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.708 32.217 -14.460 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.308 32.984 -15.917 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.152 34.899 -14.539 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.588 34.089 -13.091 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.631 32.797 -14.924 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.107 33.950 -13.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.313 31.701 -12.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.129 32.520 -12.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.667 31.403 -13.208 1.00 0.00 H new ATOM 332 N PRO A 22 30.529 33.943 -18.268 1.00 0.00 N ATOM 333 CA PRO A 22 30.387 33.569 -19.706 1.00 0.00 C ATOM 334 C PRO A 22 31.642 32.859 -20.266 1.00 0.00 C ATOM 335 O PRO A 22 32.763 33.310 -20.008 1.00 0.00 O ATOM 336 CB PRO A 22 30.026 34.890 -20.408 1.00 0.00 C ATOM 337 CG PRO A 22 29.534 35.782 -19.263 1.00 0.00 C ATOM 338 CD PRO A 22 30.458 35.421 -18.123 1.00 0.00 C ATOM 0 HA PRO A 22 29.613 32.820 -19.873 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.889 35.325 -20.913 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.254 34.745 -21.164 1.00 0.00 H new ATOM 0 HG2 PRO A 22 29.603 36.839 -19.518 1.00 0.00 H new ATOM 0 HG3 PRO A 22 28.492 35.581 -19.016 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.436 35.892 -18.221 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.055 35.721 -17.156 1.00 0.00 H new ATOM 356 N ILE A 24 31.480 28.818 -20.249 1.00 0.00 N ATOM 357 CA ILE A 24 31.142 27.383 -19.984 1.00 0.00 C ATOM 358 C ILE A 24 29.876 26.998 -20.844 1.00 0.00 C ATOM 359 O ILE A 24 28.887 27.735 -20.915 1.00 0.00 O ATOM 360 CB ILE A 24 30.946 26.979 -18.447 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.924 27.633 -17.388 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.945 25.411 -18.259 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.409 27.676 -15.938 1.00 0.00 C ATOM 0 HA ILE A 24 32.017 26.805 -20.282 1.00 0.00 H new ATOM 0 HB ILE A 24 29.971 27.411 -18.221 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.865 27.084 -17.403 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.144 28.652 -17.706 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.810 25.171 -17.204 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.130 24.976 -18.837 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.894 25.002 -18.605 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.158 28.144 -15.299 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.486 28.254 -15.897 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.218 26.661 -15.590 1.00 0.00 H new ATOM 375 N SER A 25 29.997 25.794 -21.414 1.00 0.00 N ATOM 376 CA SER A 25 28.875 25.026 -21.994 1.00 0.00 C ATOM 377 C SER A 25 28.528 23.984 -20.878 1.00 0.00 C ATOM 378 O SER A 25 29.017 22.845 -20.885 1.00 0.00 O ATOM 379 CB SER A 25 29.418 24.459 -23.316 1.00 0.00 C ATOM 380 OG SER A 25 28.412 23.695 -23.964 1.00 0.00 O ATOM 0 H SER A 25 30.892 25.311 -21.490 1.00 0.00 H new ATOM 0 HA SER A 25 27.957 25.557 -22.247 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.743 25.273 -23.964 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.292 23.837 -23.123 1.00 0.00 H new ATOM 0 HG SER A 25 28.764 23.338 -24.806 1.00 0.00 H new ATOM 386 N LEU A 26 27.731 24.442 -19.878 1.00 0.00 N ATOM 387 CA LEU A 26 27.529 23.731 -18.582 1.00 0.00 C ATOM 388 C LEU A 26 26.395 22.681 -18.692 1.00 0.00 C ATOM 389 O LEU A 26 25.442 22.865 -19.462 1.00 0.00 O ATOM 390 CB LEU A 26 27.309 24.814 -17.470 1.00 0.00 C ATOM 391 CG LEU A 26 27.415 24.438 -15.939 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.838 24.077 -15.438 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.859 25.589 -15.061 1.00 0.00 C ATOM 0 H LEU A 26 27.208 25.315 -19.945 1.00 0.00 H new ATOM 0 HA LEU A 26 28.408 23.147 -18.307 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.029 25.612 -17.654 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.317 25.237 -17.627 1.00 0.00 H new ATOM 0 HG LEU A 26 26.818 23.531 -15.842 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.799 23.835 -14.376 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.212 23.216 -15.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.504 24.925 -15.593 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.939 25.315 -14.009 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.434 26.497 -15.244 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.813 25.765 -15.312 1.00 0.00 H new ATOM 405 N ARG A 27 26.542 21.574 -17.932 1.00 0.00 N ATOM 406 CA ARG A 27 25.560 20.433 -17.949 1.00 0.00 C ATOM 407 C ARG A 27 25.087 20.051 -16.504 1.00 0.00 C ATOM 408 O ARG A 27 25.068 18.879 -16.101 1.00 0.00 O ATOM 409 CB ARG A 27 26.129 19.236 -18.783 1.00 0.00 C ATOM 410 CG ARG A 27 26.090 19.393 -20.325 1.00 0.00 C ATOM 411 CD ARG A 27 26.672 18.200 -21.094 1.00 0.00 C ATOM 412 NE ARG A 27 26.588 18.448 -22.556 1.00 0.00 N ATOM 413 CZ ARG A 27 27.233 17.753 -23.528 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.062 16.715 -23.342 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.023 18.134 -24.774 1.00 0.00 N ATOM 0 H ARG A 27 27.326 21.433 -17.295 1.00 0.00 H new ATOM 0 HA ARG A 27 24.651 20.752 -18.459 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.163 19.071 -18.482 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.572 18.338 -18.516 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.057 19.543 -20.638 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.640 20.292 -20.601 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.710 18.041 -20.803 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.127 17.291 -20.839 1.00 0.00 H new ATOM 0 HE ARG A 27 25.988 19.215 -22.859 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.257 16.381 -22.398 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.498 16.260 -24.144 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.400 18.918 -24.970 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.484 17.645 -25.541 1.00 0.00 H new ATOM 429 N CYS A 28 24.551 21.075 -15.804 1.00 0.00 N ATOM 430 CA CYS A 28 24.015 20.982 -14.428 1.00 0.00 C ATOM 431 C CYS A 28 22.777 20.052 -14.210 1.00 0.00 C ATOM 432 O CYS A 28 22.851 19.240 -13.283 1.00 0.00 O ATOM 433 CB CYS A 28 23.806 22.399 -13.867 1.00 0.00 C ATOM 434 SG CYS A 28 23.657 22.298 -12.080 1.00 0.00 S ATOM 0 H CYS A 28 24.477 22.016 -16.192 1.00 0.00 H new ATOM 0 HA CYS A 28 24.778 20.457 -13.853 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.644 23.040 -14.140 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.909 22.846 -14.296 1.00 0.00 H new ATOM 439 N GLU A 29 21.694 20.148 -15.028 1.00 0.00 N ATOM 440 CA GLU A 29 20.475 19.301 -14.897 1.00 0.00 C ATOM 441 C GLU A 29 20.626 18.126 -15.871 1.00 0.00 C ATOM 442 O GLU A 29 20.611 16.966 -15.404 1.00 0.00 O ATOM 443 CB GLU A 29 19.159 20.092 -15.167 1.00 0.00 C ATOM 444 CG GLU A 29 18.674 21.098 -14.093 1.00 0.00 C ATOM 445 CD GLU A 29 18.014 20.463 -12.868 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.582 20.326 -11.786 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.726 20.073 -13.125 1.00 0.00 O ATOM 448 OXT GLU A 29 20.759 18.348 -17.096 1.00 0.00 O ATOM 0 H GLU A 29 21.641 20.815 -15.798 1.00 0.00 H new ATOM 0 HA GLU A 29 20.392 18.946 -13.870 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.285 20.638 -16.102 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.362 19.366 -15.327 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.526 21.692 -13.762 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.965 21.786 -14.554 1.00 0.00 H new