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 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= -0.0681 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+ -154:sc=-0.00613 (180deg=-0.962) 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 9 SER OG : rot -30:sc= 0.821 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 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 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.409 22.319 -17.404 1.00 0.00 N ATOM 2 CA SER A 1 20.245 21.662 -16.382 1.00 0.00 C ATOM 3 C SER A 1 21.710 22.115 -16.559 1.00 0.00 C ATOM 4 O SER A 1 22.265 21.986 -17.655 1.00 0.00 O ATOM 5 CB SER A 1 20.136 20.140 -16.529 1.00 0.00 C ATOM 6 OG SER A 1 18.801 19.711 -16.299 1.00 0.00 O ATOM 0 H1 SER A 1 18.420 22.018 -17.290 1.00 0.00 H new ATOM 0 H2 SER A 1 19.471 23.351 -17.293 1.00 0.00 H new ATOM 0 H3 SER A 1 19.745 22.052 -18.351 1.00 0.00 H new ATOM 0 HA SER A 1 19.902 21.942 -15.386 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.453 19.842 -17.528 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.808 19.652 -15.823 1.00 0.00 H new ATOM 0 HG SER A 1 18.749 18.737 -16.398 1.00 0.00 H new ATOM 14 N LYS A 2 22.315 22.618 -15.464 1.00 0.00 N ATOM 15 CA LYS A 2 23.714 23.140 -15.429 1.00 0.00 C ATOM 16 C LYS A 2 24.757 21.967 -15.350 1.00 0.00 C ATOM 17 O LYS A 2 24.423 20.839 -14.974 1.00 0.00 O ATOM 18 CB LYS A 2 23.730 24.201 -14.273 1.00 0.00 C ATOM 19 CG LYS A 2 25.031 25.018 -13.988 1.00 0.00 C ATOM 20 CD LYS A 2 26.100 24.390 -13.047 1.00 0.00 C ATOM 21 CE LYS A 2 25.844 24.534 -11.530 1.00 0.00 C ATOM 22 NZ LYS A 2 26.912 23.894 -10.747 1.00 0.00 N ATOM 0 H LYS A 2 21.846 22.678 -14.560 1.00 0.00 H new ATOM 0 HA LYS A 2 24.029 23.643 -16.344 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.934 24.917 -14.478 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.463 23.683 -13.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.510 25.226 -14.945 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.736 25.978 -13.564 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.181 23.329 -13.281 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.065 24.842 -13.276 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.780 25.590 -11.268 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.884 24.084 -11.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.539 23.610 -9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.257 23.053 -11.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.696 24.565 -10.615 1.00 0.00 H new ATOM 36 N TYR A 3 26.006 22.280 -15.748 1.00 0.00 N ATOM 37 CA TYR A 3 27.211 21.453 -15.569 1.00 0.00 C ATOM 38 C TYR A 3 28.294 22.440 -15.081 1.00 0.00 C ATOM 39 O TYR A 3 28.509 23.493 -15.699 1.00 0.00 O ATOM 40 CB TYR A 3 27.655 20.768 -16.891 1.00 0.00 C ATOM 41 CG TYR A 3 27.979 21.518 -18.231 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.643 22.841 -18.522 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.578 20.767 -19.239 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.861 23.376 -19.776 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.760 21.293 -20.503 1.00 0.00 C ATOM 46 CZ TYR A 3 28.408 22.598 -20.771 1.00 0.00 C ATOM 47 OH TYR A 3 28.619 23.125 -22.018 1.00 0.00 O ATOM 0 H TYR A 3 26.209 23.158 -16.225 1.00 0.00 H new ATOM 0 HA TYR A 3 27.030 20.640 -14.866 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.549 20.195 -16.645 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.872 20.049 -17.133 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.204 23.458 -17.752 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.905 19.759 -19.030 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.602 24.405 -19.976 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.180 20.678 -21.285 1.00 0.00 H new ATOM 0 HH TYR A 3 29.012 22.441 -22.600 1.00 0.00 H new ATOM 57 N GLU A 4 28.938 22.097 -13.949 1.00 0.00 N ATOM 58 CA GLU A 4 30.167 22.782 -13.478 1.00 0.00 C ATOM 59 C GLU A 4 31.211 21.702 -13.842 1.00 0.00 C ATOM 60 O GLU A 4 31.373 20.724 -13.099 1.00 0.00 O ATOM 61 CB GLU A 4 30.086 23.191 -11.982 1.00 0.00 C ATOM 62 CG GLU A 4 31.428 23.646 -11.373 1.00 0.00 C ATOM 63 CD GLU A 4 31.286 24.171 -9.952 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.707 25.263 -9.768 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.753 23.493 -9.011 1.00 0.00 O ATOM 0 H GLU A 4 28.627 21.343 -13.336 1.00 0.00 H new ATOM 0 HA GLU A 4 30.389 23.752 -13.922 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.361 23.998 -11.877 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.708 22.346 -11.407 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.126 22.809 -11.377 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.861 24.425 -12.001 1.00 0.00 H new ATOM 72 N TYR A 5 31.850 21.909 -15.009 1.00 0.00 N ATOM 73 CA TYR A 5 32.665 20.865 -15.651 1.00 0.00 C ATOM 74 C TYR A 5 34.076 21.455 -15.863 1.00 0.00 C ATOM 75 O TYR A 5 34.308 22.147 -16.860 1.00 0.00 O ATOM 76 CB TYR A 5 31.855 20.301 -16.875 1.00 0.00 C ATOM 77 CG TYR A 5 32.120 20.812 -18.314 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.639 22.050 -18.721 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.801 20.024 -19.235 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.798 22.464 -20.030 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.940 20.441 -20.545 1.00 0.00 C ATOM 82 CZ TYR A 5 32.440 21.659 -20.944 1.00 0.00 C ATOM 83 OH TYR A 5 32.585 22.071 -22.242 1.00 0.00 O ATOM 0 H TYR A 5 31.817 22.789 -15.524 1.00 0.00 H new ATOM 0 HA TYR A 5 32.855 19.967 -15.063 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.006 19.222 -16.887 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.799 20.473 -16.665 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.138 22.692 -18.011 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.224 19.080 -18.925 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.416 23.426 -20.338 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.444 19.807 -21.260 1.00 0.00 H new ATOM 0 HH TYR A 5 33.062 21.384 -22.752 1.00 0.00 H new ATOM 93 N THR A 6 34.976 21.194 -14.888 1.00 0.00 N ATOM 94 CA THR A 6 36.362 21.727 -14.875 1.00 0.00 C ATOM 95 C THR A 6 37.247 20.619 -15.500 1.00 0.00 C ATOM 96 O THR A 6 37.281 19.484 -15.008 1.00 0.00 O ATOM 97 CB THR A 6 36.847 22.069 -13.435 1.00 0.00 C ATOM 98 OG1 THR A 6 35.806 22.641 -12.648 1.00 0.00 O ATOM 99 CG2 THR A 6 38.060 23.002 -13.297 1.00 0.00 C ATOM 0 H THR A 6 34.762 20.605 -14.083 1.00 0.00 H new ATOM 0 HA THR A 6 36.418 22.660 -15.435 1.00 0.00 H new ATOM 0 HB THR A 6 37.161 21.086 -13.083 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.146 22.841 -11.751 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.285 23.152 -12.241 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.922 22.554 -13.792 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.835 23.963 -13.760 1.00 0.00 H new ATOM 107 N ILE A 7 37.989 21.028 -16.530 1.00 0.00 N ATOM 108 CA ILE A 7 38.843 20.145 -17.361 1.00 0.00 C ATOM 109 C ILE A 7 40.283 20.349 -16.746 1.00 0.00 C ATOM 110 O ILE A 7 40.786 21.460 -16.968 1.00 0.00 O ATOM 111 CB ILE A 7 38.749 20.343 -18.928 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.330 20.556 -19.564 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.530 19.225 -19.701 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.212 19.513 -19.414 1.00 0.00 C ATOM 0 H ILE A 7 38.021 22.004 -16.825 1.00 0.00 H new ATOM 0 HA ILE A 7 38.506 19.110 -17.312 1.00 0.00 H new ATOM 0 HB ILE A 7 39.228 21.314 -19.055 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.943 21.493 -19.165 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.482 20.704 -20.633 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.442 19.395 -20.774 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.581 19.251 -19.414 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.110 18.250 -19.453 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.318 19.862 -19.930 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.536 18.567 -19.848 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.988 19.369 -18.357 1.00 0.00 H new HETATM 126 N DPR A 8 40.961 19.420 -15.973 1.00 0.00 N HETATM 127 CA DPR A 8 42.294 19.699 -15.376 1.00 0.00 C HETATM 128 CB DPR A 8 42.843 18.292 -15.086 1.00 0.00 C HETATM 129 CG DPR A 8 41.625 17.388 -14.885 1.00 0.00 C HETATM 130 CD DPR A 8 40.575 17.993 -15.811 1.00 0.00 C HETATM 131 C DPR A 8 42.180 20.669 -14.159 1.00 0.00 C HETATM 132 O DPR A 8 41.963 20.258 -13.012 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.845 16.354 -15.149 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.292 17.388 -13.847 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.576 17.903 -15.383 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.558 17.480 -16.772 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.458 17.937 -15.913 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.474 18.297 -14.198 1.00 0.00 H new HETATM 0 HA DPR A 8 42.987 20.243 -16.018 1.00 0.00 H new ATOM 140 N SER A 9 42.284 21.974 -14.493 1.00 0.00 N ATOM 141 CA SER A 9 41.976 23.115 -13.578 1.00 0.00 C ATOM 142 C SER A 9 41.111 24.243 -14.246 1.00 0.00 C ATOM 143 O SER A 9 40.897 25.285 -13.611 1.00 0.00 O ATOM 144 CB SER A 9 43.317 23.673 -13.051 1.00 0.00 C ATOM 145 OG SER A 9 43.084 24.712 -12.109 1.00 0.00 O ATOM 0 H SER A 9 42.588 22.278 -15.418 1.00 0.00 H new ATOM 0 HA SER A 9 41.361 22.743 -12.759 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.893 22.874 -12.585 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.912 24.053 -13.882 1.00 0.00 H new ATOM 0 HG SER A 9 42.247 25.171 -12.329 1.00 0.00 H new ATOM 151 N TYR A 10 40.585 24.031 -15.482 1.00 0.00 N ATOM 152 CA TYR A 10 39.946 25.087 -16.303 1.00 0.00 C ATOM 153 C TYR A 10 38.405 24.922 -16.233 1.00 0.00 C ATOM 154 O TYR A 10 37.889 23.931 -16.765 1.00 0.00 O ATOM 155 CB TYR A 10 40.471 24.958 -17.772 1.00 0.00 C ATOM 156 CG TYR A 10 40.377 26.277 -18.565 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.190 26.650 -19.188 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.468 27.140 -18.613 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.088 27.876 -19.816 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.363 28.355 -19.260 1.00 0.00 C ATOM 161 CZ TYR A 10 40.175 28.724 -19.858 1.00 0.00 C ATOM 162 OH TYR A 10 40.070 29.942 -20.476 1.00 0.00 O ATOM 0 H TYR A 10 40.594 23.118 -15.936 1.00 0.00 H new ATOM 0 HA TYR A 10 40.196 26.080 -15.929 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.509 24.626 -17.753 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.899 24.188 -18.290 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.345 25.978 -19.180 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.399 26.858 -18.143 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.156 28.171 -20.275 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.214 29.019 -19.298 1.00 0.00 H new ATOM 0 HH TYR A 10 40.926 30.415 -20.414 1.00 0.00 H new ATOM 172 N THR A 11 37.684 25.867 -15.583 1.00 0.00 N ATOM 173 CA THR A 11 36.217 25.747 -15.324 1.00 0.00 C ATOM 174 C THR A 11 35.438 26.405 -16.505 1.00 0.00 C ATOM 175 O THR A 11 35.810 27.491 -16.968 1.00 0.00 O ATOM 176 CB THR A 11 35.841 26.372 -13.936 1.00 0.00 C ATOM 177 OG1 THR A 11 36.825 26.084 -12.947 1.00 0.00 O ATOM 178 CG2 THR A 11 34.503 25.908 -13.330 1.00 0.00 C ATOM 0 H THR A 11 38.093 26.730 -15.224 1.00 0.00 H new ATOM 0 HA THR A 11 35.934 24.696 -15.271 1.00 0.00 H new ATOM 0 HB THR A 11 35.768 27.433 -14.174 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.561 26.489 -12.095 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.346 26.404 -12.372 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.689 26.163 -14.008 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.526 24.829 -13.180 1.00 0.00 H new ATOM 186 N PHE A 12 34.327 25.753 -16.909 1.00 0.00 N ATOM 187 CA PHE A 12 33.329 26.330 -17.857 1.00 0.00 C ATOM 188 C PHE A 12 31.942 26.010 -17.233 1.00 0.00 C ATOM 189 O PHE A 12 31.669 24.839 -16.930 1.00 0.00 O ATOM 190 CB PHE A 12 33.342 25.810 -19.322 1.00 0.00 C ATOM 191 CG PHE A 12 34.670 25.425 -20.012 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.500 26.395 -20.558 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.008 24.084 -20.163 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.623 26.023 -21.275 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.121 23.725 -20.890 1.00 0.00 C ATOM 196 CZ PHE A 12 36.932 24.689 -21.441 1.00 0.00 C ATOM 0 H PHE A 12 34.090 24.813 -16.592 1.00 0.00 H new ATOM 0 HA PHE A 12 33.574 27.387 -17.964 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.697 24.932 -19.356 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.871 26.576 -19.938 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.269 27.441 -20.423 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.394 23.321 -19.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.261 26.780 -21.707 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.358 22.680 -21.028 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.809 24.402 -22.002 1.00 0.00 H new ATOM 206 N ARG A 13 31.075 27.027 -17.095 1.00 0.00 N ATOM 207 CA ARG A 13 29.778 26.897 -16.364 1.00 0.00 C ATOM 208 C ARG A 13 28.689 27.476 -17.305 1.00 0.00 C ATOM 209 O ARG A 13 28.766 28.661 -17.661 1.00 0.00 O ATOM 210 CB ARG A 13 29.760 27.621 -14.989 1.00 0.00 C ATOM 211 CG ARG A 13 30.802 27.171 -13.932 1.00 0.00 C ATOM 212 CD ARG A 13 30.643 27.849 -12.565 1.00 0.00 C ATOM 213 NE ARG A 13 31.690 27.362 -11.631 1.00 0.00 N ATOM 214 CZ ARG A 13 32.073 27.955 -10.471 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.574 29.090 -9.960 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.027 27.358 -9.781 1.00 0.00 N ATOM 0 H ARG A 13 31.239 27.958 -17.478 1.00 0.00 H new ATOM 0 HA ARG A 13 29.603 25.848 -16.125 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.900 28.687 -15.168 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.767 27.498 -14.557 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.727 26.092 -13.801 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.802 27.377 -14.313 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.718 28.931 -12.676 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.654 27.638 -12.158 1.00 0.00 H new ATOM 0 HE ARG A 13 32.168 26.498 -11.886 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.835 29.590 -10.454 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.933 29.453 -9.077 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.440 26.492 -10.126 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.351 27.763 -8.903 1.00 0.00 H new ATOM 230 N GLY A 14 27.706 26.637 -17.700 1.00 0.00 N ATOM 231 CA GLY A 14 26.637 27.031 -18.653 1.00 0.00 C ATOM 232 C GLY A 14 25.300 26.210 -18.554 1.00 0.00 C ATOM 233 O GLY A 14 25.038 25.780 -17.423 1.00 0.00 O ATOM 0 H GLY A 14 27.628 25.674 -17.372 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.407 28.085 -18.497 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.026 26.936 -19.667 1.00 0.00 H new ATOM 237 N PRO A 15 24.402 25.977 -19.594 1.00 0.00 N ATOM 238 CA PRO A 15 23.041 25.361 -19.389 1.00 0.00 C ATOM 239 C PRO A 15 22.793 23.901 -19.930 1.00 0.00 C ATOM 240 O PRO A 15 21.731 23.556 -20.467 1.00 0.00 O ATOM 241 CB PRO A 15 22.233 26.452 -20.118 1.00 0.00 C ATOM 242 CG PRO A 15 23.118 27.042 -21.232 1.00 0.00 C ATOM 243 CD PRO A 15 24.508 26.448 -21.004 1.00 0.00 C ATOM 0 HA PRO A 15 22.799 25.153 -18.347 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.320 26.031 -20.540 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.931 27.232 -19.419 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.735 26.779 -22.218 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.142 28.130 -21.179 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.724 25.632 -21.694 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.297 27.189 -21.131 1.00 0.00 H new ATOM 251 N GLY A 16 23.851 23.108 -19.768 1.00 0.00 N ATOM 252 CA GLY A 16 24.020 21.788 -20.401 1.00 0.00 C ATOM 253 C GLY A 16 24.475 20.703 -19.406 1.00 0.00 C ATOM 254 O GLY A 16 25.012 21.023 -18.340 1.00 0.00 O ATOM 0 H GLY A 16 24.641 23.368 -19.177 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.077 21.485 -20.856 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.751 21.867 -21.205 1.00 0.00 H new ATOM 258 N CYS A 17 24.262 19.413 -19.768 1.00 0.00 N ATOM 259 CA CYS A 17 24.849 18.239 -19.050 1.00 0.00 C ATOM 260 C CYS A 17 25.136 17.123 -20.142 1.00 0.00 C ATOM 261 O CYS A 17 24.346 16.168 -20.196 1.00 0.00 O ATOM 262 CB CYS A 17 24.008 17.791 -17.824 1.00 0.00 C ATOM 263 SG CYS A 17 24.783 16.396 -16.976 1.00 0.00 S ATOM 0 H CYS A 17 23.680 19.151 -20.564 1.00 0.00 H new ATOM 0 HA CYS A 17 25.795 18.499 -18.575 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.897 18.625 -17.131 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.006 17.511 -18.149 1.00 0.00 H new ATOM 268 N PRO A 18 26.209 17.163 -21.023 1.00 0.00 N ATOM 269 CA PRO A 18 26.541 16.056 -21.966 1.00 0.00 C ATOM 270 C PRO A 18 27.388 14.913 -21.300 1.00 0.00 C ATOM 271 O PRO A 18 27.820 15.062 -20.149 1.00 0.00 O ATOM 272 CB PRO A 18 27.233 16.858 -23.094 1.00 0.00 C ATOM 273 CG PRO A 18 27.952 18.043 -22.452 1.00 0.00 C ATOM 274 CD PRO A 18 27.137 18.312 -21.195 1.00 0.00 C ATOM 0 HA PRO A 18 25.698 15.468 -22.327 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.941 16.227 -23.632 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.499 17.205 -23.821 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.989 17.803 -22.215 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.968 18.909 -23.113 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.789 18.414 -20.327 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.582 19.245 -21.288 1.00 0.00 H new ATOM 282 N THR A 19 27.655 13.799 -22.039 1.00 0.00 N ATOM 283 CA THR A 19 28.636 12.748 -21.616 1.00 0.00 C ATOM 284 C THR A 19 30.105 13.260 -21.821 1.00 0.00 C ATOM 285 O THR A 19 30.408 13.896 -22.838 1.00 0.00 O ATOM 286 CB THR A 19 28.328 11.346 -22.215 1.00 0.00 C ATOM 287 OG1 THR A 19 29.114 10.404 -21.500 1.00 0.00 O ATOM 288 CG2 THR A 19 28.562 11.078 -23.715 1.00 0.00 C ATOM 0 H THR A 19 27.205 13.602 -22.933 1.00 0.00 H new ATOM 0 HA THR A 19 28.524 12.579 -20.545 1.00 0.00 H new ATOM 0 HB THR A 19 27.245 11.269 -22.114 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.945 9.504 -21.850 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.292 10.048 -23.947 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.947 11.756 -24.306 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.613 11.240 -23.954 1.00 0.00 H new ATOM 296 N LEU A 20 30.964 12.973 -20.827 1.00 0.00 N ATOM 297 CA LEU A 20 32.322 13.584 -20.679 1.00 0.00 C ATOM 298 C LEU A 20 33.354 12.530 -20.192 1.00 0.00 C ATOM 299 O LEU A 20 33.051 11.695 -19.332 1.00 0.00 O ATOM 300 CB LEU A 20 32.242 14.820 -19.691 1.00 0.00 C ATOM 301 CG LEU A 20 31.685 16.174 -20.287 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.003 17.077 -19.234 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.750 17.002 -21.066 1.00 0.00 C ATOM 0 H LEU A 20 30.744 12.304 -20.089 1.00 0.00 H new ATOM 0 HA LEU A 20 32.663 13.940 -21.651 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.616 14.538 -18.845 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.242 15.007 -19.299 1.00 0.00 H new ATOM 0 HG LEU A 20 30.927 15.844 -20.998 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.645 17.988 -19.713 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.161 16.546 -18.790 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.721 17.335 -18.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.294 17.917 -21.445 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.573 17.257 -20.398 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.130 16.413 -21.901 1.00 0.00 H new ATOM 315 N LYS A 21 34.596 12.655 -20.716 1.00 0.00 N ATOM 316 CA LYS A 21 35.740 11.727 -20.505 1.00 0.00 C ATOM 317 C LYS A 21 36.081 11.334 -19.006 1.00 0.00 C ATOM 318 O LYS A 21 35.787 12.206 -18.178 1.00 0.00 O ATOM 319 CB LYS A 21 37.054 12.279 -21.175 1.00 0.00 C ATOM 320 CG LYS A 21 37.139 12.798 -22.643 1.00 0.00 C ATOM 321 CD LYS A 21 36.835 11.787 -23.773 1.00 0.00 C ATOM 322 CE LYS A 21 36.996 12.311 -25.216 1.00 0.00 C ATOM 323 NZ LYS A 21 35.856 13.124 -25.689 1.00 0.00 N ATOM 0 H LYS A 21 34.842 13.437 -21.323 1.00 0.00 H new ATOM 0 HA LYS A 21 35.387 10.812 -20.980 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.395 13.099 -20.543 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.794 11.483 -21.091 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.448 13.635 -22.745 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.143 13.191 -22.804 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.489 10.924 -23.646 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.812 11.432 -23.649 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.905 12.909 -25.276 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.128 11.463 -25.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.035 13.440 -26.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.988 12.552 -25.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.741 13.953 -25.072 1.00 0.00 H new ATOM 337 N PRO A 22 36.708 10.165 -18.576 1.00 0.00 N ATOM 338 CA PRO A 22 37.045 9.905 -17.147 1.00 0.00 C ATOM 339 C PRO A 22 38.186 10.823 -16.601 1.00 0.00 C ATOM 340 O PRO A 22 39.121 11.146 -17.342 1.00 0.00 O ATOM 341 CB PRO A 22 37.397 8.407 -17.125 1.00 0.00 C ATOM 342 CG PRO A 22 37.859 8.059 -18.539 1.00 0.00 C ATOM 343 CD PRO A 22 37.026 8.980 -19.421 1.00 0.00 C ATOM 0 HA PRO A 22 36.219 10.144 -16.477 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.182 8.202 -16.397 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.533 7.808 -16.839 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.927 8.237 -18.668 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.680 7.009 -18.773 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.578 9.272 -20.314 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.116 8.483 -19.757 1.00 0.00 H new HETATM 351 N DAL A 23 38.056 11.215 -15.321 1.00 0.00 N HETATM 352 CA DAL A 23 38.937 12.232 -14.678 1.00 0.00 C HETATM 353 CB DAL A 23 38.920 11.943 -13.172 1.00 0.00 C HETATM 354 C DAL A 23 38.611 13.739 -14.901 1.00 0.00 C HETATM 355 O DAL A 23 39.515 14.550 -14.666 1.00 0.00 O HETATM 0 HB3 DAL A 23 37.899 12.023 -12.798 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.295 10.936 -12.991 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.553 12.665 -12.656 1.00 0.00 H new HETATM 0 HA DAL A 23 39.905 12.116 -15.165 1.00 0.00 H new HETATM 0 H DAL A 23 37.587 10.512 -14.750 1.00 0.00 H new ATOM 361 N ILE A 24 37.374 14.117 -15.298 1.00 0.00 N ATOM 362 CA ILE A 24 36.885 15.529 -15.327 1.00 0.00 C ATOM 363 C ILE A 24 35.878 15.538 -14.132 1.00 0.00 C ATOM 364 O ILE A 24 34.952 14.713 -14.096 1.00 0.00 O ATOM 365 CB ILE A 24 36.219 15.953 -16.694 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.169 15.850 -17.957 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.567 17.391 -16.647 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.484 15.694 -19.323 1.00 0.00 C ATOM 0 H ILE A 24 36.673 13.447 -15.613 1.00 0.00 H new ATOM 0 HA ILE A 24 37.690 16.259 -15.238 1.00 0.00 H new ATOM 0 HB ILE A 24 35.433 15.209 -16.821 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.792 16.744 -17.988 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.837 15.001 -17.812 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.127 17.623 -17.617 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.791 17.414 -15.881 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.332 18.130 -16.410 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.241 15.635 -20.105 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.885 14.783 -19.328 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.839 16.553 -19.507 1.00 0.00 H new ATOM 380 N THR A 25 35.969 16.580 -13.278 1.00 0.00 N ATOM 381 CA THR A 25 34.940 16.863 -12.235 1.00 0.00 C ATOM 382 C THR A 25 33.765 17.686 -12.829 1.00 0.00 C ATOM 383 O THR A 25 33.793 18.907 -13.009 1.00 0.00 O ATOM 384 CB THR A 25 35.513 17.421 -10.933 1.00 0.00 C ATOM 385 OG1 THR A 25 34.506 17.349 -9.935 1.00 0.00 O ATOM 386 CG2 THR A 25 36.090 18.842 -10.907 1.00 0.00 C ATOM 0 H THR A 25 36.743 17.244 -13.285 1.00 0.00 H new ATOM 0 HA THR A 25 34.522 15.906 -11.924 1.00 0.00 H new ATOM 0 HB THR A 25 36.387 16.791 -10.770 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.857 17.702 -9.091 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.450 19.070 -9.904 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.916 18.912 -11.614 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.314 19.555 -11.184 1.00 0.00 H new ATOM 394 N VAL A 26 32.792 16.857 -13.106 1.00 0.00 N ATOM 395 CA VAL A 26 31.549 17.173 -13.862 1.00 0.00 C ATOM 396 C VAL A 26 30.490 17.077 -12.718 1.00 0.00 C ATOM 397 O VAL A 26 30.290 15.998 -12.143 1.00 0.00 O ATOM 398 CB VAL A 26 31.291 16.185 -15.061 1.00 0.00 C ATOM 399 CG1 VAL A 26 29.979 16.485 -15.855 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.434 16.091 -16.103 1.00 0.00 C ATOM 0 H VAL A 26 32.821 15.883 -12.805 1.00 0.00 H new ATOM 0 HA VAL A 26 31.556 18.135 -14.374 1.00 0.00 H new ATOM 0 HB VAL A 26 31.213 15.233 -14.535 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.870 15.763 -16.664 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.123 16.410 -15.185 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.027 17.492 -16.271 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.156 15.385 -16.885 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.606 17.073 -16.544 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.346 15.749 -15.613 1.00 0.00 H new ATOM 410 N ARG A 27 29.847 18.219 -12.420 1.00 0.00 N ATOM 411 CA ARG A 27 28.867 18.355 -11.314 1.00 0.00 C ATOM 412 C ARG A 27 27.607 18.948 -12.003 1.00 0.00 C ATOM 413 O ARG A 27 27.492 20.171 -12.159 1.00 0.00 O ATOM 414 CB ARG A 27 29.528 19.212 -10.191 1.00 0.00 C ATOM 415 CG ARG A 27 28.748 19.306 -8.858 1.00 0.00 C ATOM 416 CD ARG A 27 29.445 20.161 -7.789 1.00 0.00 C ATOM 417 NE ARG A 27 28.626 20.200 -6.551 1.00 0.00 N ATOM 418 CZ ARG A 27 29.058 20.543 -5.310 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.306 20.909 -4.980 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.166 20.514 -4.338 1.00 0.00 N ATOM 0 H ARG A 27 29.990 19.084 -12.941 1.00 0.00 H new ATOM 0 HA ARG A 27 28.569 17.440 -10.803 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.516 18.801 -9.982 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.677 20.222 -10.573 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.760 19.722 -9.055 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.598 18.301 -8.464 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.430 19.750 -7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.598 21.173 -8.165 1.00 0.00 H new ATOM 0 HE ARG A 27 27.643 19.944 -6.642 1.00 0.00 H new ATOM 0 HH11 ARG A 27 31.032 20.948 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.529 21.148 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.203 20.243 -4.537 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.439 20.763 -3.387 1.00 0.00 H new ATOM 434 N CYS A 28 26.681 18.046 -12.414 1.00 0.00 N ATOM 435 CA CYS A 28 25.435 18.408 -13.137 1.00 0.00 C ATOM 436 C CYS A 28 24.380 18.993 -12.154 1.00 0.00 C ATOM 437 O CYS A 28 23.687 18.271 -11.429 1.00 0.00 O ATOM 438 CB CYS A 28 24.914 17.218 -13.965 1.00 0.00 C ATOM 439 SG CYS A 28 25.921 17.040 -15.454 1.00 0.00 S ATOM 0 H CYS A 28 26.777 17.043 -12.253 1.00 0.00 H new ATOM 0 HA CYS A 28 25.654 19.199 -13.855 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.954 16.303 -13.374 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.870 17.377 -14.235 1.00 0.00 H new ATOM 444 N GLU A 29 24.329 20.350 -12.134 1.00 0.00 N ATOM 445 CA GLU A 29 23.450 21.218 -11.282 1.00 0.00 C ATOM 446 C GLU A 29 23.985 21.238 -9.844 1.00 0.00 C ATOM 447 O GLU A 29 24.078 20.158 -9.221 1.00 0.00 O ATOM 448 CB GLU A 29 21.904 20.971 -11.259 1.00 0.00 C ATOM 449 CG GLU A 29 21.165 21.191 -12.593 1.00 0.00 C ATOM 450 CD GLU A 29 19.678 20.889 -12.473 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.934 21.736 -11.932 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.246 19.804 -12.918 1.00 0.00 O ATOM 453 OXT GLU A 29 24.312 22.333 -9.337 1.00 0.00 O ATOM 0 H GLU A 29 24.930 20.906 -12.742 1.00 0.00 H new ATOM 0 HA GLU A 29 23.520 22.179 -11.792 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.725 19.947 -10.932 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.462 21.627 -10.509 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.301 22.222 -12.918 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.604 20.554 -13.361 1.00 0.00 H new TER 460 GLU A 29