USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 ILE 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 33:sc= 0.266 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 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0501 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 34:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.687 9.282 -18.186 1.00 0.00 N ATOM 2 CA SER A 1 25.988 10.510 -17.429 1.00 0.00 C ATOM 3 C SER A 1 27.394 11.025 -17.801 1.00 0.00 C ATOM 4 O SER A 1 28.364 10.259 -17.735 1.00 0.00 O ATOM 5 CB SER A 1 25.891 10.222 -15.926 1.00 0.00 C ATOM 6 OG SER A 1 26.836 9.236 -15.526 1.00 0.00 O ATOM 0 H1 SER A 1 24.738 8.940 -17.931 1.00 0.00 H new ATOM 0 H2 SER A 1 25.719 9.486 -19.205 1.00 0.00 H new ATOM 0 H3 SER A 1 26.391 8.552 -17.957 1.00 0.00 H new ATOM 0 HA SER A 1 25.263 11.284 -17.683 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.062 11.141 -15.366 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.884 9.883 -15.683 1.00 0.00 H new ATOM 0 HG SER A 1 27.647 9.321 -16.069 1.00 0.00 H new ATOM 14 N LYS A 2 27.480 12.320 -18.175 1.00 0.00 N ATOM 15 CA LYS A 2 28.752 13.001 -18.565 1.00 0.00 C ATOM 16 C LYS A 2 28.731 14.443 -17.998 1.00 0.00 C ATOM 17 O LYS A 2 27.795 15.190 -18.309 1.00 0.00 O ATOM 18 CB LYS A 2 29.071 12.964 -20.090 1.00 0.00 C ATOM 19 CG LYS A 2 28.080 13.543 -21.152 1.00 0.00 C ATOM 20 CD LYS A 2 28.534 13.514 -22.632 1.00 0.00 C ATOM 21 CE LYS A 2 28.309 12.196 -23.402 1.00 0.00 C ATOM 22 NZ LYS A 2 28.760 12.323 -24.797 1.00 0.00 N ATOM 0 H LYS A 2 26.667 12.934 -18.218 1.00 0.00 H new ATOM 0 HA LYS A 2 29.576 12.438 -18.126 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.019 13.484 -20.227 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.239 11.919 -20.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.143 12.992 -21.075 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.865 14.578 -20.885 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.013 14.311 -23.163 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.598 13.750 -22.666 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.850 11.386 -22.912 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.252 11.932 -23.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.600 11.425 -25.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.225 13.081 -25.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.774 12.552 -24.814 1.00 0.00 H new ATOM 36 N TYR A 3 29.764 14.806 -17.204 1.00 0.00 N ATOM 37 CA TYR A 3 29.874 16.122 -16.531 1.00 0.00 C ATOM 38 C TYR A 3 30.490 17.170 -17.485 1.00 0.00 C ATOM 39 O TYR A 3 31.568 16.897 -18.023 1.00 0.00 O ATOM 40 CB TYR A 3 30.706 15.979 -15.227 1.00 0.00 C ATOM 41 CG TYR A 3 32.258 15.765 -15.272 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.825 14.648 -15.876 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.111 16.730 -14.737 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.197 14.512 -15.963 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.481 16.563 -14.786 1.00 0.00 C ATOM 46 CZ TYR A 3 35.024 15.461 -15.407 1.00 0.00 C ATOM 47 OH TYR A 3 36.385 15.315 -15.481 1.00 0.00 O ATOM 0 H TYR A 3 30.552 14.188 -17.010 1.00 0.00 H new ATOM 0 HA TYR A 3 28.877 16.472 -16.262 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.526 16.876 -14.635 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.285 15.141 -14.672 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.185 13.878 -16.282 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.696 17.616 -14.280 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.622 13.658 -16.469 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.129 17.300 -14.335 1.00 0.00 H new ATOM 0 HH TYR A 3 36.820 16.074 -15.039 1.00 0.00 H new ATOM 57 N GLU A 4 29.848 18.342 -17.622 1.00 0.00 N ATOM 58 CA GLU A 4 30.418 19.489 -18.383 1.00 0.00 C ATOM 59 C GLU A 4 30.637 20.556 -17.276 1.00 0.00 C ATOM 60 O GLU A 4 29.686 21.273 -16.952 1.00 0.00 O ATOM 61 CB GLU A 4 29.526 19.758 -19.646 1.00 0.00 C ATOM 62 CG GLU A 4 29.388 21.197 -20.196 1.00 0.00 C ATOM 63 CD GLU A 4 28.434 21.322 -21.383 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.237 20.986 -21.241 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.873 21.779 -22.458 1.00 0.00 O ATOM 0 H GLU A 4 28.931 18.530 -17.218 1.00 0.00 H new ATOM 0 HA GLU A 4 31.382 19.384 -18.881 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.911 19.136 -20.454 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.522 19.399 -19.418 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.041 21.849 -19.394 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.373 21.556 -20.495 1.00 0.00 H new ATOM 72 N TYR A 5 31.869 20.613 -16.710 1.00 0.00 N ATOM 73 CA TYR A 5 32.239 21.582 -15.650 1.00 0.00 C ATOM 74 C TYR A 5 33.171 22.590 -16.313 1.00 0.00 C ATOM 75 O TYR A 5 34.186 22.221 -16.916 1.00 0.00 O ATOM 76 CB TYR A 5 32.797 20.902 -14.354 1.00 0.00 C ATOM 77 CG TYR A 5 34.285 20.489 -14.107 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.076 19.906 -15.089 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.871 20.757 -12.869 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.422 19.679 -14.870 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.219 20.545 -12.659 1.00 0.00 C ATOM 82 CZ TYR A 5 36.994 20.000 -13.658 1.00 0.00 C ATOM 83 OH TYR A 5 38.336 19.810 -13.459 1.00 0.00 O ATOM 0 H TYR A 5 32.631 19.990 -16.976 1.00 0.00 H new ATOM 0 HA TYR A 5 31.365 22.101 -15.258 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.536 21.570 -13.534 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.212 19.992 -14.222 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.634 19.627 -16.034 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.261 21.136 -12.063 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.028 19.248 -15.653 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.666 20.807 -11.711 1.00 0.00 H new ATOM 0 HH TYR A 5 38.575 20.089 -12.550 1.00 0.00 H new ATOM 93 N THR A 6 32.747 23.852 -16.210 1.00 0.00 N ATOM 94 CA THR A 6 33.356 24.973 -16.953 1.00 0.00 C ATOM 95 C THR A 6 34.139 25.812 -15.909 1.00 0.00 C ATOM 96 O THR A 6 33.601 26.152 -14.846 1.00 0.00 O ATOM 97 CB THR A 6 32.235 25.763 -17.692 1.00 0.00 C ATOM 98 OG1 THR A 6 31.251 24.897 -18.255 1.00 0.00 O ATOM 99 CG2 THR A 6 32.761 26.576 -18.873 1.00 0.00 C ATOM 0 H THR A 6 31.971 24.132 -15.610 1.00 0.00 H new ATOM 0 HA THR A 6 34.051 24.654 -17.730 1.00 0.00 H new ATOM 0 HB THR A 6 31.819 26.410 -16.920 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.565 25.431 -18.708 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.934 27.104 -19.348 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.497 27.298 -18.519 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.227 25.907 -19.596 1.00 0.00 H new ATOM 107 N ILE A 7 35.393 26.150 -16.259 1.00 0.00 N ATOM 108 CA ILE A 7 36.372 26.712 -15.295 1.00 0.00 C ATOM 109 C ILE A 7 36.875 27.984 -16.098 1.00 0.00 C ATOM 110 O ILE A 7 37.751 27.737 -16.938 1.00 0.00 O ATOM 111 CB ILE A 7 37.443 25.635 -14.792 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.902 24.327 -14.080 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.449 26.278 -13.793 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.267 23.225 -14.933 1.00 0.00 C ATOM 0 H ILE A 7 35.759 26.045 -17.205 1.00 0.00 H new ATOM 0 HA ILE A 7 35.991 27.003 -14.316 1.00 0.00 H new ATOM 0 HB ILE A 7 37.886 25.318 -15.736 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.734 23.882 -13.534 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.164 24.637 -13.340 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.167 25.526 -13.465 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.978 27.095 -14.284 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.908 26.664 -12.929 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.951 22.403 -14.290 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.401 23.626 -15.460 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.996 22.860 -15.657 1.00 0.00 H new HETATM 126 N DPR A 8 36.419 29.287 -15.932 1.00 0.00 N HETATM 127 CA DPR A 8 37.093 30.450 -16.564 1.00 0.00 C HETATM 128 CB DPR A 8 36.826 31.568 -15.537 1.00 0.00 C HETATM 129 CG DPR A 8 35.482 31.254 -14.875 1.00 0.00 C HETATM 130 CD DPR A 8 35.378 29.733 -14.960 1.00 0.00 C HETATM 131 C DPR A 8 36.568 30.714 -18.007 1.00 0.00 C HETATM 132 O DPR A 8 35.467 31.255 -18.180 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.455 31.599 -13.841 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.657 31.741 -15.395 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.384 29.431 -15.291 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.541 29.278 -13.983 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.622 31.607 -14.794 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.797 32.542 -16.026 1.00 0.00 H new HETATM 0 HA DPR A 8 38.160 30.326 -16.747 1.00 0.00 H new ATOM 140 N SER A 9 37.364 30.302 -19.007 1.00 0.00 N ATOM 141 CA SER A 9 36.940 30.267 -20.435 1.00 0.00 C ATOM 142 C SER A 9 36.960 28.844 -21.070 1.00 0.00 C ATOM 143 O SER A 9 36.672 28.725 -22.269 1.00 0.00 O ATOM 144 CB SER A 9 37.858 31.239 -21.199 1.00 0.00 C ATOM 145 OG SER A 9 39.206 30.785 -21.180 1.00 0.00 O ATOM 0 H SER A 9 38.321 29.982 -18.859 1.00 0.00 H new ATOM 0 HA SER A 9 35.895 30.569 -20.499 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.516 31.334 -22.230 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.798 32.231 -20.751 1.00 0.00 H new ATOM 0 HG SER A 9 39.771 31.417 -21.672 1.00 0.00 H new ATOM 151 N TYR A 10 37.268 27.780 -20.285 1.00 0.00 N ATOM 152 CA TYR A 10 37.553 26.426 -20.812 1.00 0.00 C ATOM 153 C TYR A 10 36.426 25.479 -20.346 1.00 0.00 C ATOM 154 O TYR A 10 36.172 25.391 -19.136 1.00 0.00 O ATOM 155 CB TYR A 10 38.946 25.988 -20.265 1.00 0.00 C ATOM 156 CG TYR A 10 39.716 25.034 -21.198 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.524 23.660 -21.124 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.621 25.546 -22.124 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.225 22.814 -21.960 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.319 24.693 -22.956 1.00 0.00 C ATOM 161 CZ TYR A 10 41.122 23.329 -22.874 1.00 0.00 C ATOM 162 OH TYR A 10 41.816 22.486 -23.702 1.00 0.00 O ATOM 0 H TYR A 10 37.325 27.840 -19.268 1.00 0.00 H new ATOM 0 HA TYR A 10 37.584 26.404 -21.901 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.552 26.877 -20.091 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.809 25.502 -19.299 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.824 23.252 -20.410 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.777 26.612 -22.192 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.071 21.747 -21.899 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.021 25.094 -23.673 1.00 0.00 H new ATOM 0 HH TYR A 10 42.404 23.011 -24.285 1.00 0.00 H new ATOM 172 N THR A 11 35.776 24.773 -21.298 1.00 0.00 N ATOM 173 CA THR A 11 34.668 23.828 -21.011 1.00 0.00 C ATOM 174 C THR A 11 35.336 22.429 -20.965 1.00 0.00 C ATOM 175 O THR A 11 35.879 21.968 -21.979 1.00 0.00 O ATOM 176 CB THR A 11 33.571 23.958 -22.110 1.00 0.00 C ATOM 177 OG1 THR A 11 33.284 25.325 -22.396 1.00 0.00 O ATOM 178 CG2 THR A 11 32.215 23.317 -21.765 1.00 0.00 C ATOM 0 H THR A 11 36.004 24.841 -22.290 1.00 0.00 H new ATOM 0 HA THR A 11 34.155 24.025 -20.070 1.00 0.00 H new ATOM 0 HB THR A 11 34.009 23.426 -22.955 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.594 25.376 -23.090 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.522 23.463 -22.594 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.351 22.250 -21.589 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.810 23.784 -20.867 1.00 0.00 H new ATOM 186 N PHE A 12 35.277 21.808 -19.778 1.00 0.00 N ATOM 187 CA PHE A 12 35.866 20.457 -19.549 1.00 0.00 C ATOM 188 C PHE A 12 34.662 19.484 -19.519 1.00 0.00 C ATOM 189 O PHE A 12 33.826 19.580 -18.611 1.00 0.00 O ATOM 190 CB PHE A 12 36.695 20.411 -18.246 1.00 0.00 C ATOM 191 CG PHE A 12 38.029 21.192 -18.224 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.043 22.542 -17.885 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.241 20.544 -18.437 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.237 23.214 -17.725 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.434 21.226 -18.288 1.00 0.00 C ATOM 196 CZ PHE A 12 40.432 22.557 -17.923 1.00 0.00 C ATOM 0 H PHE A 12 34.830 22.210 -18.954 1.00 0.00 H new ATOM 0 HA PHE A 12 36.570 20.183 -20.334 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.071 20.788 -17.436 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.912 19.367 -18.022 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.110 23.068 -17.746 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.250 19.502 -18.720 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.235 24.257 -17.444 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.371 20.716 -18.458 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.366 23.083 -17.793 1.00 0.00 H new ATOM 206 N ARG A 13 34.563 18.590 -20.529 1.00 0.00 N ATOM 207 CA ARG A 13 33.354 17.740 -20.755 1.00 0.00 C ATOM 208 C ARG A 13 33.858 16.268 -20.864 1.00 0.00 C ATOM 209 O ARG A 13 34.646 15.980 -21.776 1.00 0.00 O ATOM 210 CB ARG A 13 32.480 18.124 -21.997 1.00 0.00 C ATOM 211 CG ARG A 13 32.151 19.591 -22.391 1.00 0.00 C ATOM 212 CD ARG A 13 31.286 19.720 -23.667 1.00 0.00 C ATOM 213 NE ARG A 13 31.166 21.129 -24.116 1.00 0.00 N ATOM 214 CZ ARG A 13 30.676 21.554 -25.310 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.212 20.775 -26.298 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.655 22.858 -25.516 1.00 0.00 N ATOM 0 H ARG A 13 35.307 18.432 -21.209 1.00 0.00 H new ATOM 0 HA ARG A 13 32.677 17.894 -19.915 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.964 17.674 -22.864 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.523 17.619 -21.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.631 20.071 -21.562 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.084 20.134 -22.540 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.725 19.121 -24.465 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.293 19.315 -23.474 1.00 0.00 H new ATOM 0 HE ARG A 13 31.482 21.848 -23.465 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.207 19.761 -26.188 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.864 21.197 -27.159 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.997 23.494 -24.795 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.297 23.230 -26.396 1.00 0.00 H new ATOM 230 N GLY A 14 33.400 15.372 -19.961 1.00 0.00 N ATOM 231 CA GLY A 14 33.765 13.928 -19.988 1.00 0.00 C ATOM 232 C GLY A 14 32.941 12.992 -19.019 1.00 0.00 C ATOM 233 O GLY A 14 31.879 13.481 -18.619 1.00 0.00 O ATOM 0 H GLY A 14 32.772 15.621 -19.197 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.643 13.561 -21.007 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.822 13.835 -19.740 1.00 0.00 H new ATOM 237 N PRO A 15 33.298 11.715 -18.590 1.00 0.00 N ATOM 238 CA PRO A 15 32.438 10.899 -17.675 1.00 0.00 C ATOM 239 C PRO A 15 32.743 11.095 -16.145 1.00 0.00 C ATOM 240 O PRO A 15 33.843 11.531 -15.787 1.00 0.00 O ATOM 241 CB PRO A 15 32.703 9.481 -18.210 1.00 0.00 C ATOM 242 CG PRO A 15 34.166 9.463 -18.631 1.00 0.00 C ATOM 243 CD PRO A 15 34.407 10.882 -19.148 1.00 0.00 C ATOM 0 HA PRO A 15 31.385 11.181 -17.691 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.507 8.731 -17.444 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.051 9.253 -19.053 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.822 9.224 -17.794 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.352 8.717 -19.404 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.378 11.256 -18.824 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.404 10.907 -20.238 1.00 0.00 H new ATOM 251 N GLY A 16 31.774 10.714 -15.284 1.00 0.00 N ATOM 252 CA GLY A 16 31.940 10.677 -13.812 1.00 0.00 C ATOM 253 C GLY A 16 31.630 12.050 -13.202 1.00 0.00 C ATOM 254 O GLY A 16 32.375 12.986 -13.496 1.00 0.00 O ATOM 0 H GLY A 16 30.847 10.421 -15.592 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.278 9.924 -13.384 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.960 10.383 -13.562 1.00 0.00 H new ATOM 258 N CYS A 17 30.545 12.145 -12.409 1.00 0.00 N ATOM 259 CA CYS A 17 30.010 13.440 -11.907 1.00 0.00 C ATOM 260 C CYS A 17 30.515 13.815 -10.446 1.00 0.00 C ATOM 261 O CYS A 17 29.826 13.396 -9.504 1.00 0.00 O ATOM 262 CB CYS A 17 28.479 13.428 -12.087 1.00 0.00 C ATOM 263 SG CYS A 17 27.821 15.039 -11.672 1.00 0.00 S ATOM 0 H CYS A 17 30.012 11.334 -12.096 1.00 0.00 H new ATOM 0 HA CYS A 17 30.414 14.260 -12.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.224 13.173 -13.116 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.032 12.665 -11.449 1.00 0.00 H new ATOM 268 N PRO A 18 31.611 14.629 -10.174 1.00 0.00 N ATOM 269 CA PRO A 18 31.926 15.152 -8.811 1.00 0.00 C ATOM 270 C PRO A 18 31.104 16.439 -8.423 1.00 0.00 C ATOM 271 O PRO A 18 30.375 16.988 -9.258 1.00 0.00 O ATOM 272 CB PRO A 18 33.458 15.347 -8.929 1.00 0.00 C ATOM 273 CG PRO A 18 33.745 15.760 -10.372 1.00 0.00 C ATOM 274 CD PRO A 18 32.671 15.011 -11.148 1.00 0.00 C ATOM 0 HA PRO A 18 31.642 14.496 -7.988 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.804 16.111 -8.233 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.985 14.426 -8.679 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.667 16.839 -10.509 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.748 15.471 -10.685 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.259 15.638 -11.939 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.089 14.126 -11.628 1.00 0.00 H new ATOM 282 N THR A 19 31.256 16.909 -7.158 1.00 0.00 N ATOM 283 CA THR A 19 30.764 18.238 -6.686 1.00 0.00 C ATOM 284 C THR A 19 31.711 19.400 -7.123 1.00 0.00 C ATOM 285 O THR A 19 32.888 19.158 -7.423 1.00 0.00 O ATOM 286 CB THR A 19 30.524 18.215 -5.141 1.00 0.00 C ATOM 287 OG1 THR A 19 31.394 17.338 -4.430 1.00 0.00 O ATOM 288 CG2 THR A 19 29.079 17.941 -4.753 1.00 0.00 C ATOM 0 H THR A 19 31.727 16.375 -6.428 1.00 0.00 H new ATOM 0 HA THR A 19 29.805 18.434 -7.166 1.00 0.00 H new ATOM 0 HB THR A 19 30.767 19.233 -4.836 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.187 17.377 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.988 17.940 -3.667 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.437 18.717 -5.170 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.775 16.970 -5.144 1.00 0.00 H new ATOM 296 N VAL A 20 31.170 20.655 -7.150 1.00 0.00 N ATOM 297 CA VAL A 20 31.870 21.830 -7.753 1.00 0.00 C ATOM 298 C VAL A 20 31.775 23.123 -6.863 1.00 0.00 C ATOM 299 O VAL A 20 30.818 23.310 -6.104 1.00 0.00 O ATOM 300 CB VAL A 20 31.511 22.089 -9.286 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.122 21.063 -10.264 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.024 22.369 -9.646 1.00 0.00 C ATOM 0 H VAL A 20 30.253 20.877 -6.762 1.00 0.00 H new ATOM 0 HA VAL A 20 32.924 21.552 -7.765 1.00 0.00 H new ATOM 0 HB VAL A 20 32.008 23.049 -9.428 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.829 21.313 -11.284 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.209 21.086 -10.183 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.761 20.065 -10.017 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.933 22.525 -10.721 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.411 21.517 -9.350 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.684 23.261 -9.120 1.00 0.00 H new ATOM 312 N LYS A 21 32.792 24.003 -7.037 1.00 0.00 N ATOM 313 CA LYS A 21 32.959 25.311 -6.349 1.00 0.00 C ATOM 314 C LYS A 21 31.822 26.384 -6.619 1.00 0.00 C ATOM 315 O LYS A 21 31.228 26.246 -7.697 1.00 0.00 O ATOM 316 CB LYS A 21 34.336 25.968 -6.764 1.00 0.00 C ATOM 317 CG LYS A 21 35.721 25.247 -6.776 1.00 0.00 C ATOM 318 CD LYS A 21 36.179 24.588 -5.459 1.00 0.00 C ATOM 319 CE LYS A 21 37.579 23.942 -5.453 1.00 0.00 C ATOM 320 NZ LYS A 21 38.676 24.917 -5.287 1.00 0.00 N ATOM 0 H LYS A 21 33.553 23.814 -7.689 1.00 0.00 H new ATOM 0 HA LYS A 21 32.909 25.060 -5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.190 26.347 -7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.459 26.834 -6.114 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.696 24.478 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.478 25.973 -7.073 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.150 25.343 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.451 23.822 -5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.629 23.210 -4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.724 23.399 -6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.588 24.417 -5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.653 25.602 -6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.561 25.419 -4.383 1.00 0.00 H new ATOM 334 N PRO A 22 31.517 27.482 -5.810 1.00 0.00 N ATOM 335 CA PRO A 22 30.605 28.582 -6.240 1.00 0.00 C ATOM 336 C PRO A 22 31.299 29.443 -7.348 1.00 0.00 C ATOM 337 O PRO A 22 32.288 30.129 -7.064 1.00 0.00 O ATOM 338 CB PRO A 22 30.304 29.322 -4.925 1.00 0.00 C ATOM 339 CG PRO A 22 31.498 29.076 -4.001 1.00 0.00 C ATOM 340 CD PRO A 22 31.996 27.696 -4.415 1.00 0.00 C ATOM 0 HA PRO A 22 29.675 28.264 -6.711 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.166 30.388 -5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.383 28.952 -4.474 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.269 29.836 -4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.204 29.097 -2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.084 27.643 -4.365 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.608 26.926 -3.748 1.00 0.00 H new HETATM 348 N DAL A 23 30.801 29.318 -8.599 1.00 0.00 N HETATM 349 CA DAL A 23 31.491 29.823 -9.829 1.00 0.00 C HETATM 350 CB DAL A 23 30.869 31.177 -10.233 1.00 0.00 C HETATM 351 C DAL A 23 31.484 28.732 -10.956 1.00 0.00 C HETATM 352 O DAL A 23 30.876 28.897 -12.024 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.807 31.043 -10.436 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.996 31.892 -9.420 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.365 31.553 -11.128 1.00 0.00 H new HETATM 0 HA DAL A 23 32.547 30.012 -9.635 1.00 0.00 H new ATOM 358 N VAL A 24 32.154 27.575 -10.681 1.00 0.00 N ATOM 359 CA VAL A 24 32.181 26.354 -11.561 1.00 0.00 C ATOM 360 C VAL A 24 30.774 25.680 -11.369 1.00 0.00 C ATOM 361 O VAL A 24 30.414 25.351 -10.232 1.00 0.00 O ATOM 362 CB VAL A 24 33.395 25.386 -11.224 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.455 24.048 -12.037 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.813 26.033 -11.315 1.00 0.00 C ATOM 0 H VAL A 24 32.702 27.457 -9.829 1.00 0.00 H new ATOM 0 HA VAL A 24 32.350 26.612 -12.606 1.00 0.00 H new ATOM 0 HB VAL A 24 33.155 25.163 -10.185 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.324 23.470 -11.722 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.549 23.470 -11.854 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.534 24.272 -13.101 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.569 25.288 -11.066 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.982 26.398 -12.328 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.879 26.865 -10.614 1.00 0.00 H new ATOM 374 N THR A 25 30.023 25.508 -12.475 1.00 0.00 N ATOM 375 CA THR A 25 28.644 25.001 -12.470 1.00 0.00 C ATOM 376 C THR A 25 28.635 23.904 -13.574 1.00 0.00 C ATOM 377 O THR A 25 28.583 24.153 -14.785 1.00 0.00 O ATOM 378 CB THR A 25 27.594 26.095 -12.763 1.00 0.00 C ATOM 379 OG1 THR A 25 27.929 26.804 -13.950 1.00 0.00 O ATOM 380 CG2 THR A 25 27.275 27.110 -11.647 1.00 0.00 C ATOM 0 H THR A 25 30.367 25.722 -13.411 1.00 0.00 H new ATOM 0 HA THR A 25 28.368 24.621 -11.486 1.00 0.00 H new ATOM 0 HB THR A 25 26.677 25.515 -12.865 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.362 26.195 -14.584 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.522 27.814 -12.000 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.896 26.582 -10.772 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.181 27.653 -11.379 1.00 0.00 H new ATOM 388 N ILE A 26 28.616 22.682 -13.051 1.00 0.00 N ATOM 389 CA ILE A 26 28.628 21.387 -13.775 1.00 0.00 C ATOM 390 C ILE A 26 27.322 21.090 -14.599 1.00 0.00 C ATOM 391 O ILE A 26 26.273 21.683 -14.317 1.00 0.00 O ATOM 392 CB ILE A 26 29.037 20.335 -12.639 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.723 19.042 -13.213 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.901 19.911 -11.615 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.824 18.437 -12.312 1.00 0.00 C ATOM 0 H ILE A 26 28.590 22.546 -12.040 1.00 0.00 H new ATOM 0 HA ILE A 26 29.341 21.354 -14.599 1.00 0.00 H new ATOM 0 HB ILE A 26 29.756 20.917 -12.062 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.956 18.286 -13.383 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.158 19.279 -14.184 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.305 19.196 -10.898 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.542 20.793 -11.085 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.075 19.452 -12.158 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.239 17.550 -12.790 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.615 19.171 -12.162 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.395 18.163 -11.348 1.00 0.00 H new ATOM 407 N ARG A 27 27.410 20.142 -15.559 1.00 0.00 N ATOM 408 CA ARG A 27 26.224 19.560 -16.242 1.00 0.00 C ATOM 409 C ARG A 27 26.541 18.076 -16.477 1.00 0.00 C ATOM 410 O ARG A 27 27.196 17.639 -17.431 1.00 0.00 O ATOM 411 CB ARG A 27 25.832 20.185 -17.594 1.00 0.00 C ATOM 412 CG ARG A 27 25.169 21.548 -17.557 1.00 0.00 C ATOM 413 CD ARG A 27 24.888 22.180 -18.925 1.00 0.00 C ATOM 414 NE ARG A 27 24.231 23.498 -18.740 1.00 0.00 N ATOM 415 CZ ARG A 27 24.128 24.484 -19.669 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.603 24.442 -20.923 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.502 25.587 -19.304 1.00 0.00 N ATOM 0 H ARG A 27 28.298 19.758 -15.883 1.00 0.00 H new ATOM 0 HA ARG A 27 25.371 19.753 -15.591 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.732 20.263 -18.205 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.159 19.495 -18.104 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.227 21.460 -17.016 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.803 22.226 -16.986 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.819 22.301 -19.479 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.249 21.524 -19.516 1.00 0.00 H new ATOM 0 HE ARG A 27 23.816 23.681 -17.826 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.095 23.612 -21.255 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.472 25.240 -21.545 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.122 25.670 -18.361 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.398 26.357 -19.965 1.00 0.00 H new ATOM 431 N CYS A 28 25.947 17.320 -15.570 1.00 0.00 N ATOM 432 CA CYS A 28 25.938 15.850 -15.594 1.00 0.00 C ATOM 433 C CYS A 28 24.601 15.490 -16.303 1.00 0.00 C ATOM 434 O CYS A 28 23.535 15.443 -15.676 1.00 0.00 O ATOM 435 CB CYS A 28 26.085 15.395 -14.136 1.00 0.00 C ATOM 436 SG CYS A 28 27.632 15.969 -13.408 1.00 0.00 S ATOM 0 H CYS A 28 25.443 17.711 -14.774 1.00 0.00 H new ATOM 0 HA CYS A 28 26.741 15.350 -16.135 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.246 15.772 -13.551 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.043 14.307 -14.089 1.00 0.00 H new ATOM 441 N GLU A 29 24.691 15.331 -17.648 1.00 0.00 N ATOM 442 CA GLU A 29 23.515 15.301 -18.568 1.00 0.00 C ATOM 443 C GLU A 29 22.717 13.989 -18.424 1.00 0.00 C ATOM 444 O GLU A 29 21.485 14.057 -18.224 1.00 0.00 O ATOM 445 CB GLU A 29 23.940 15.484 -20.058 1.00 0.00 C ATOM 446 CG GLU A 29 24.383 16.898 -20.498 1.00 0.00 C ATOM 447 CD GLU A 29 24.818 16.934 -21.957 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.970 16.548 -22.251 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.009 17.348 -22.816 1.00 0.00 O ATOM 450 OXT GLU A 29 23.322 12.898 -18.509 1.00 0.00 O ATOM 0 H GLU A 29 25.583 15.219 -18.131 1.00 0.00 H new ATOM 0 HA GLU A 29 22.879 16.138 -18.280 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.759 14.795 -20.263 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.103 15.181 -20.688 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.561 17.598 -20.348 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.206 17.233 -19.866 1.00 0.00 H new TER 457 GLU A 29