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 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 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 -81:sc= 0.037 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 25.855 9.406 -18.494 1.00 0.00 N ATOM 2 CA SER A 1 26.127 10.622 -17.707 1.00 0.00 C ATOM 3 C SER A 1 27.530 11.157 -18.065 1.00 0.00 C ATOM 4 O SER A 1 28.510 10.404 -18.004 1.00 0.00 O ATOM 5 CB SER A 1 26.036 10.281 -16.215 1.00 0.00 C ATOM 6 OG SER A 1 26.231 11.451 -15.431 1.00 0.00 O ATOM 0 H1 SER A 1 24.910 9.042 -18.256 1.00 0.00 H new ATOM 0 H2 SER A 1 25.893 9.633 -19.508 1.00 0.00 H new ATOM 0 H3 SER A 1 26.570 8.683 -18.274 1.00 0.00 H new ATOM 0 HA SER A 1 25.393 11.395 -17.936 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.062 9.844 -15.993 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.787 9.534 -15.959 1.00 0.00 H new ATOM 0 HG SER A 1 26.169 11.222 -14.480 1.00 0.00 H new ATOM 14 N LYS A 2 27.602 12.459 -18.423 1.00 0.00 N ATOM 15 CA LYS A 2 28.869 13.161 -18.779 1.00 0.00 C ATOM 16 C LYS A 2 28.845 14.579 -18.157 1.00 0.00 C ATOM 17 O LYS A 2 27.910 15.337 -18.438 1.00 0.00 O ATOM 18 CB LYS A 2 29.177 13.175 -20.312 1.00 0.00 C ATOM 19 CG LYS A 2 28.229 13.813 -21.373 1.00 0.00 C ATOM 20 CD LYS A 2 26.974 12.984 -21.740 1.00 0.00 C ATOM 21 CE LYS A 2 26.038 13.604 -22.799 1.00 0.00 C ATOM 22 NZ LYS A 2 26.510 13.431 -24.189 1.00 0.00 N ATOM 0 H LYS A 2 26.781 13.061 -18.475 1.00 0.00 H new ATOM 0 HA LYS A 2 29.700 12.596 -18.356 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.142 13.668 -20.427 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.313 12.135 -20.608 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.904 14.786 -21.004 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.802 13.993 -22.283 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.300 12.008 -22.099 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.398 12.813 -20.831 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.049 13.156 -22.703 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.927 14.669 -22.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.832 13.872 -24.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.440 13.882 -24.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.590 12.417 -24.405 1.00 0.00 H new ATOM 36 N TYR A 3 29.882 14.910 -17.355 1.00 0.00 N ATOM 37 CA TYR A 3 30.016 16.213 -16.660 1.00 0.00 C ATOM 38 C TYR A 3 30.677 17.251 -17.593 1.00 0.00 C ATOM 39 O TYR A 3 31.770 16.972 -18.096 1.00 0.00 O ATOM 40 CB TYR A 3 30.836 16.030 -15.347 1.00 0.00 C ATOM 41 CG TYR A 3 32.380 15.752 -15.390 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.903 14.619 -16.007 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.272 16.672 -14.842 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.269 14.427 -16.093 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.634 16.451 -14.892 1.00 0.00 C ATOM 46 CZ TYR A 3 35.133 15.336 -15.525 1.00 0.00 C ATOM 47 OH TYR A 3 36.487 15.135 -15.598 1.00 0.00 O ATOM 0 H TYR A 3 30.658 14.274 -17.169 1.00 0.00 H new ATOM 0 HA TYR A 3 29.026 16.584 -16.396 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.690 16.931 -14.752 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.379 15.207 -14.797 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.233 13.881 -16.423 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.894 17.568 -14.373 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.660 13.561 -16.607 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.310 17.156 -14.432 1.00 0.00 H new ATOM 0 HH TYR A 3 36.952 15.871 -15.148 1.00 0.00 H new ATOM 57 N GLU A 4 30.044 18.423 -17.749 1.00 0.00 N ATOM 58 CA GLU A 4 30.661 19.599 -18.418 1.00 0.00 C ATOM 59 C GLU A 4 30.872 20.563 -17.219 1.00 0.00 C ATOM 60 O GLU A 4 29.909 21.224 -16.819 1.00 0.00 O ATOM 61 CB GLU A 4 29.805 20.009 -19.667 1.00 0.00 C ATOM 62 CG GLU A 4 29.803 21.489 -20.128 1.00 0.00 C ATOM 63 CD GLU A 4 28.896 21.775 -21.320 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.672 21.533 -21.229 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.404 22.267 -22.351 1.00 0.00 O ATOM 0 H GLU A 4 29.093 18.591 -17.420 1.00 0.00 H new ATOM 0 HA GLU A 4 31.625 19.492 -18.916 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.141 19.403 -20.509 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.772 19.727 -19.464 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.494 22.117 -19.292 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.822 21.779 -20.384 1.00 0.00 H new ATOM 72 N TYR A 5 32.106 20.589 -16.660 1.00 0.00 N ATOM 73 CA TYR A 5 32.480 21.494 -15.543 1.00 0.00 C ATOM 74 C TYR A 5 33.392 22.541 -16.177 1.00 0.00 C ATOM 75 O TYR A 5 34.403 22.203 -16.806 1.00 0.00 O ATOM 76 CB TYR A 5 33.065 20.743 -14.298 1.00 0.00 C ATOM 77 CG TYR A 5 34.564 20.368 -14.075 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.347 19.803 -15.075 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.160 20.618 -12.839 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.694 19.566 -14.865 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.508 20.402 -12.641 1.00 0.00 C ATOM 82 CZ TYR A 5 37.275 19.867 -13.652 1.00 0.00 C ATOM 83 OH TYR A 5 38.618 19.670 -13.466 1.00 0.00 O ATOM 0 H TYR A 5 32.869 19.986 -16.969 1.00 0.00 H new ATOM 0 HA TYR A 5 31.614 21.979 -15.094 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.779 21.340 -13.432 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.514 19.805 -14.234 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.900 19.547 -16.024 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.556 20.987 -12.023 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.294 19.142 -15.657 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.962 20.652 -11.693 1.00 0.00 H new ATOM 0 HH TYR A 5 38.864 19.934 -12.555 1.00 0.00 H new ATOM 93 N THR A 6 32.962 23.799 -16.033 1.00 0.00 N ATOM 94 CA THR A 6 33.556 24.942 -16.756 1.00 0.00 C ATOM 95 C THR A 6 34.349 25.760 -15.707 1.00 0.00 C ATOM 96 O THR A 6 33.811 26.100 -14.643 1.00 0.00 O ATOM 97 CB THR A 6 32.422 25.746 -17.462 1.00 0.00 C ATOM 98 OG1 THR A 6 31.407 24.895 -17.993 1.00 0.00 O ATOM 99 CG2 THR A 6 32.927 26.543 -18.664 1.00 0.00 C ATOM 0 H THR A 6 32.194 24.059 -15.414 1.00 0.00 H new ATOM 0 HA THR A 6 34.241 24.642 -17.549 1.00 0.00 H new ATOM 0 HB THR A 6 32.038 26.400 -16.680 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.716 25.440 -18.425 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.096 27.083 -19.117 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.686 27.253 -18.337 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.359 25.862 -19.397 1.00 0.00 H new ATOM 107 N ILE A 7 35.612 26.078 -16.046 1.00 0.00 N ATOM 108 CA ILE A 7 36.595 26.616 -15.074 1.00 0.00 C ATOM 109 C ILE A 7 37.078 27.913 -15.848 1.00 0.00 C ATOM 110 O ILE A 7 37.958 27.701 -16.693 1.00 0.00 O ATOM 111 CB ILE A 7 37.688 25.540 -14.613 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.207 24.171 -13.973 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.670 26.169 -13.579 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.530 23.120 -14.856 1.00 0.00 C ATOM 0 H ILE A 7 35.982 25.972 -16.991 1.00 0.00 H new ATOM 0 HA ILE A 7 36.219 26.867 -14.082 1.00 0.00 H new ATOM 0 HB ILE A 7 38.127 25.278 -15.575 1.00 0.00 H new ATOM 0 HG12 ILE A 7 38.078 23.701 -13.516 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.515 24.413 -13.166 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.406 25.424 -13.276 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.180 27.020 -14.032 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.112 26.504 -12.705 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.269 22.251 -14.252 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.626 23.542 -15.295 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.212 22.818 -15.650 1.00 0.00 H new HETATM 126 N DPR A 8 36.598 29.203 -15.654 1.00 0.00 N HETATM 127 CA DPR A 8 37.253 30.393 -16.256 1.00 0.00 C HETATM 128 CB DPR A 8 36.963 31.479 -15.203 1.00 0.00 C HETATM 129 CG DPR A 8 35.619 31.128 -14.558 1.00 0.00 C HETATM 130 CD DPR A 8 35.542 29.608 -14.681 1.00 0.00 C HETATM 131 C DPR A 8 36.732 30.684 -17.695 1.00 0.00 C HETATM 132 O DPR A 8 35.635 31.235 -17.864 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.579 31.448 -13.517 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.790 31.614 -15.072 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.556 29.297 -15.028 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.704 29.133 -13.714 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.754 31.511 -14.454 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.923 32.465 -15.666 1.00 0.00 H new HETATM 0 HA DPR A 8 38.323 30.292 -16.439 1.00 0.00 H new ATOM 140 N SER A 9 37.529 30.282 -18.699 1.00 0.00 N ATOM 141 CA SER A 9 37.112 30.280 -20.130 1.00 0.00 C ATOM 142 C SER A 9 37.193 28.876 -20.803 1.00 0.00 C ATOM 143 O SER A 9 36.916 28.781 -22.007 1.00 0.00 O ATOM 144 CB SER A 9 37.998 31.308 -20.860 1.00 0.00 C ATOM 145 OG SER A 9 37.774 32.620 -20.356 1.00 0.00 O ATOM 0 H SER A 9 38.481 29.948 -18.552 1.00 0.00 H new ATOM 0 HA SER A 9 36.058 30.550 -20.194 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.048 31.041 -20.738 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.785 31.283 -21.929 1.00 0.00 H new ATOM 0 HG SER A 9 38.348 33.256 -20.832 1.00 0.00 H new ATOM 151 N TYR A 10 37.541 27.801 -20.050 1.00 0.00 N ATOM 152 CA TYR A 10 37.879 26.477 -20.619 1.00 0.00 C ATOM 153 C TYR A 10 36.762 25.489 -20.218 1.00 0.00 C ATOM 154 O TYR A 10 36.485 25.341 -19.020 1.00 0.00 O ATOM 155 CB TYR A 10 39.267 26.051 -20.055 1.00 0.00 C ATOM 156 CG TYR A 10 40.069 25.126 -20.989 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.889 23.748 -20.952 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.993 25.667 -21.878 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.623 22.928 -21.786 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.724 24.840 -22.708 1.00 0.00 C ATOM 161 CZ TYR A 10 41.540 23.473 -22.662 1.00 0.00 C ATOM 162 OH TYR A 10 42.266 22.656 -23.488 1.00 0.00 O ATOM 0 H TYR A 10 37.594 27.831 -19.032 1.00 0.00 H new ATOM 0 HA TYR A 10 37.944 26.497 -21.707 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.856 26.946 -19.855 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.120 25.546 -19.100 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.172 23.317 -20.268 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.139 26.736 -21.919 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.479 21.858 -21.753 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.441 25.264 -23.395 1.00 0.00 H new ATOM 0 HH TYR A 10 42.865 23.199 -24.042 1.00 0.00 H new ATOM 172 N THR A 11 36.137 24.824 -21.216 1.00 0.00 N ATOM 173 CA THR A 11 34.996 23.900 -21.003 1.00 0.00 C ATOM 174 C THR A 11 35.632 22.485 -20.944 1.00 0.00 C ATOM 175 O THR A 11 36.187 22.018 -21.948 1.00 0.00 O ATOM 176 CB THR A 11 33.963 24.077 -22.160 1.00 0.00 C ATOM 177 OG1 THR A 11 33.736 25.454 -22.450 1.00 0.00 O ATOM 178 CG2 THR A 11 32.568 23.479 -21.903 1.00 0.00 C ATOM 0 H THR A 11 36.409 24.912 -22.195 1.00 0.00 H new ATOM 0 HA THR A 11 34.437 24.090 -20.087 1.00 0.00 H new ATOM 0 HB THR A 11 34.433 23.536 -22.981 1.00 0.00 H new ATOM 0 HG1 THR A 11 33.086 25.532 -23.179 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.930 23.658 -22.769 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.658 22.406 -21.734 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.127 23.949 -21.024 1.00 0.00 H new ATOM 186 N PHE A 12 35.555 21.860 -19.757 1.00 0.00 N ATOM 187 CA PHE A 12 36.124 20.500 -19.526 1.00 0.00 C ATOM 188 C PHE A 12 34.907 19.544 -19.522 1.00 0.00 C ATOM 189 O PHE A 12 34.049 19.661 -18.636 1.00 0.00 O ATOM 190 CB PHE A 12 36.924 20.431 -18.205 1.00 0.00 C ATOM 191 CG PHE A 12 38.267 21.194 -18.144 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.290 22.541 -17.792 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.475 20.530 -18.324 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.489 23.191 -17.582 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.673 21.192 -18.130 1.00 0.00 C ATOM 196 CZ PHE A 12 40.680 22.518 -17.748 1.00 0.00 C ATOM 0 H PHE A 12 35.106 22.266 -18.936 1.00 0.00 H new ATOM 0 HA PHE A 12 36.841 20.226 -20.300 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.286 20.808 -17.405 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.123 19.382 -17.986 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.362 23.082 -17.682 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.478 19.491 -18.617 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.494 24.230 -17.287 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.607 20.670 -18.278 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.617 23.027 -17.579 1.00 0.00 H new ATOM 206 N ARG A 13 34.825 18.635 -20.521 1.00 0.00 N ATOM 207 CA ARG A 13 33.600 17.817 -20.778 1.00 0.00 C ATOM 208 C ARG A 13 34.055 16.334 -20.922 1.00 0.00 C ATOM 209 O ARG A 13 34.846 16.047 -21.830 1.00 0.00 O ATOM 210 CB ARG A 13 32.749 18.267 -22.012 1.00 0.00 C ATOM 211 CG ARG A 13 32.452 19.759 -22.324 1.00 0.00 C ATOM 212 CD ARG A 13 31.631 20.058 -23.600 1.00 0.00 C ATOM 213 NE ARG A 13 30.184 19.706 -23.509 1.00 0.00 N ATOM 214 CZ ARG A 13 29.316 19.599 -24.548 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.604 19.793 -25.843 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.071 19.274 -24.255 1.00 0.00 N ATOM 0 H ARG A 13 35.590 18.444 -21.168 1.00 0.00 H new ATOM 0 HA ARG A 13 32.924 17.957 -19.934 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.239 17.856 -22.895 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.783 17.769 -21.922 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.922 20.184 -21.472 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.403 20.285 -22.402 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.719 21.120 -23.831 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.071 19.513 -24.435 1.00 0.00 H new ATOM 0 HE ARG A 13 29.811 19.529 -22.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.552 20.046 -26.122 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.875 19.687 -26.549 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.800 19.116 -23.284 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.380 19.181 -24.999 1.00 0.00 H new ATOM 230 N GLY A 14 33.556 15.430 -20.048 1.00 0.00 N ATOM 231 CA GLY A 14 33.885 13.978 -20.099 1.00 0.00 C ATOM 232 C GLY A 14 33.022 13.036 -19.170 1.00 0.00 C ATOM 233 O GLY A 14 31.958 13.534 -18.786 1.00 0.00 O ATOM 0 H GLY A 14 32.919 15.679 -19.292 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.776 13.638 -21.129 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.935 13.855 -19.832 1.00 0.00 H new ATOM 237 N PRO A 15 33.346 11.743 -18.761 1.00 0.00 N ATOM 238 CA PRO A 15 32.442 10.914 -17.902 1.00 0.00 C ATOM 239 C PRO A 15 32.686 11.067 -16.358 1.00 0.00 C ATOM 240 O PRO A 15 33.775 11.480 -15.943 1.00 0.00 O ATOM 241 CB PRO A 15 32.708 9.505 -18.461 1.00 0.00 C ATOM 242 CG PRO A 15 34.185 9.479 -18.829 1.00 0.00 C ATOM 243 CD PRO A 15 34.459 10.906 -19.306 1.00 0.00 C ATOM 0 HA PRO A 15 31.395 11.211 -17.954 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.476 8.740 -17.720 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.084 9.305 -19.332 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.807 9.215 -17.974 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.391 8.748 -19.611 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.425 11.259 -18.946 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.487 10.955 -20.395 1.00 0.00 H new ATOM 251 N GLY A 16 31.675 10.683 -15.546 1.00 0.00 N ATOM 252 CA GLY A 16 31.771 10.626 -14.069 1.00 0.00 C ATOM 253 C GLY A 16 31.471 11.999 -13.455 1.00 0.00 C ATOM 254 O GLY A 16 32.256 12.916 -13.703 1.00 0.00 O ATOM 0 H GLY A 16 30.761 10.401 -15.901 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.069 9.887 -13.682 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.769 10.301 -13.776 1.00 0.00 H new ATOM 258 N CYS A 17 30.356 12.117 -12.709 1.00 0.00 N ATOM 259 CA CYS A 17 29.865 13.417 -12.174 1.00 0.00 C ATOM 260 C CYS A 17 30.358 13.719 -10.694 1.00 0.00 C ATOM 261 O CYS A 17 29.637 13.291 -9.780 1.00 0.00 O ATOM 262 CB CYS A 17 28.340 13.495 -12.385 1.00 0.00 C ATOM 263 SG CYS A 17 27.751 15.116 -11.900 1.00 0.00 S ATOM 0 H CYS A 17 29.768 11.323 -12.457 1.00 0.00 H new ATOM 0 HA CYS A 17 30.316 14.234 -12.737 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.097 13.306 -13.431 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.841 12.724 -11.797 1.00 0.00 H new ATOM 268 N PRO A 18 31.479 14.480 -10.375 1.00 0.00 N ATOM 269 CA PRO A 18 31.782 14.948 -8.991 1.00 0.00 C ATOM 270 C PRO A 18 30.978 16.237 -8.582 1.00 0.00 C ATOM 271 O PRO A 18 30.285 16.834 -9.415 1.00 0.00 O ATOM 272 CB PRO A 18 33.320 15.116 -9.074 1.00 0.00 C ATOM 273 CG PRO A 18 33.643 15.565 -10.499 1.00 0.00 C ATOM 274 CD PRO A 18 32.571 14.859 -11.316 1.00 0.00 C ATOM 0 HA PRO A 18 31.474 14.270 -8.195 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.667 15.852 -8.349 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.824 14.178 -8.842 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.587 16.648 -10.606 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.647 15.266 -10.801 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.192 15.513 -12.101 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.980 13.976 -11.807 1.00 0.00 H new ATOM 282 N THR A 19 31.109 16.656 -7.299 1.00 0.00 N ATOM 283 CA THR A 19 30.634 17.977 -6.790 1.00 0.00 C ATOM 284 C THR A 19 31.625 19.124 -7.163 1.00 0.00 C ATOM 285 O THR A 19 32.813 18.864 -7.400 1.00 0.00 O ATOM 286 CB THR A 19 30.389 17.909 -5.246 1.00 0.00 C ATOM 287 OG1 THR A 19 31.305 17.061 -4.558 1.00 0.00 O ATOM 288 CG2 THR A 19 28.961 17.556 -4.857 1.00 0.00 C ATOM 0 H THR A 19 31.551 16.085 -6.578 1.00 0.00 H new ATOM 0 HA THR A 19 29.685 18.207 -7.275 1.00 0.00 H new ATOM 0 HB THR A 19 30.571 18.933 -4.921 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.016 16.129 -4.644 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.876 17.530 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.279 18.307 -5.256 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.704 16.578 -5.265 1.00 0.00 H new ATOM 296 N VAL A 20 31.115 20.388 -7.186 1.00 0.00 N ATOM 297 CA VAL A 20 31.922 21.588 -7.568 1.00 0.00 C ATOM 298 C VAL A 20 31.682 22.786 -6.576 1.00 0.00 C ATOM 299 O VAL A 20 30.616 22.893 -5.958 1.00 0.00 O ATOM 300 CB VAL A 20 31.826 21.983 -9.109 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.510 20.977 -10.069 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.430 22.394 -9.659 1.00 0.00 C ATOM 0 H VAL A 20 30.148 20.604 -6.944 1.00 0.00 H new ATOM 0 HA VAL A 20 32.967 21.301 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 20 32.404 22.907 -9.100 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.398 21.321 -11.097 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.570 20.904 -9.824 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.044 19.997 -9.962 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.513 22.636 -10.719 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.730 21.568 -9.529 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.067 23.266 -9.115 1.00 0.00 H new ATOM 312 N LYS A 21 32.711 23.657 -6.454 1.00 0.00 N ATOM 313 CA LYS A 21 32.717 24.865 -5.596 1.00 0.00 C ATOM 314 C LYS A 21 31.922 26.096 -6.207 1.00 0.00 C ATOM 315 O LYS A 21 31.658 26.002 -7.415 1.00 0.00 O ATOM 316 CB LYS A 21 34.212 25.208 -5.264 1.00 0.00 C ATOM 317 CG LYS A 21 35.326 25.527 -6.310 1.00 0.00 C ATOM 318 CD LYS A 21 35.123 26.782 -7.189 1.00 0.00 C ATOM 319 CE LYS A 21 36.321 27.246 -8.042 1.00 0.00 C ATOM 320 NZ LYS A 21 37.342 27.987 -7.272 1.00 0.00 N ATOM 0 H LYS A 21 33.585 23.535 -6.965 1.00 0.00 H new ATOM 0 HA LYS A 21 32.171 24.647 -4.678 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.177 26.069 -4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.586 24.367 -4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.270 25.636 -5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.429 24.665 -6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.284 26.593 -7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.832 27.607 -6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.787 26.375 -8.504 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.957 27.879 -8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.118 28.269 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.912 28.836 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.716 27.379 -6.516 1.00 0.00 H new ATOM 334 N PRO A 22 31.549 27.269 -5.541 1.00 0.00 N ATOM 335 CA PRO A 22 30.839 28.399 -6.213 1.00 0.00 C ATOM 336 C PRO A 22 31.771 29.148 -7.212 1.00 0.00 C ATOM 337 O PRO A 22 32.892 29.504 -6.832 1.00 0.00 O ATOM 338 CB PRO A 22 30.335 29.268 -5.051 1.00 0.00 C ATOM 339 CG PRO A 22 31.257 28.983 -3.869 1.00 0.00 C ATOM 340 CD PRO A 22 31.678 27.534 -4.081 1.00 0.00 C ATOM 0 HA PRO A 22 30.009 28.076 -6.842 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.360 30.325 -5.317 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.301 29.026 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.117 29.653 -3.861 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.741 29.115 -2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.703 27.374 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.046 26.858 -3.506 1.00 0.00 H new HETATM 348 N DAL A 23 31.292 29.336 -8.458 1.00 0.00 N HETATM 349 CA DAL A 23 32.138 29.777 -9.605 1.00 0.00 C HETATM 350 CB DAL A 23 31.707 31.205 -9.979 1.00 0.00 C HETATM 351 C DAL A 23 32.055 28.720 -10.756 1.00 0.00 C HETATM 352 O DAL A 23 31.486 28.960 -11.831 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.654 31.205 -10.262 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.853 31.865 -9.124 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.308 31.559 -10.817 1.00 0.00 H new HETATM 0 HA DAL A 23 33.198 29.827 -9.358 1.00 0.00 H new ATOM 358 N VAL A 24 32.602 27.504 -10.477 1.00 0.00 N ATOM 359 CA VAL A 24 32.497 26.283 -11.346 1.00 0.00 C ATOM 360 C VAL A 24 31.063 25.705 -11.064 1.00 0.00 C ATOM 361 O VAL A 24 30.727 25.443 -9.901 1.00 0.00 O ATOM 362 CB VAL A 24 33.651 25.234 -11.058 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.586 23.904 -11.880 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.106 25.778 -11.192 1.00 0.00 C ATOM 0 H VAL A 24 33.140 27.335 -9.627 1.00 0.00 H new ATOM 0 HA VAL A 24 32.626 26.526 -12.401 1.00 0.00 H new ATOM 0 HB VAL A 24 33.434 25.022 -10.011 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.423 23.263 -11.602 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.649 23.390 -11.667 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.641 24.131 -12.945 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.815 24.979 -10.974 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.267 26.139 -12.208 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.255 26.597 -10.488 1.00 0.00 H new ATOM 374 N THR A 25 30.271 25.505 -12.139 1.00 0.00 N ATOM 375 CA THR A 25 28.907 24.923 -12.071 1.00 0.00 C ATOM 376 C THR A 25 28.745 23.972 -13.264 1.00 0.00 C ATOM 377 O THR A 25 28.646 24.352 -14.433 1.00 0.00 O ATOM 378 CB THR A 25 27.737 25.915 -11.893 1.00 0.00 C ATOM 379 OG1 THR A 25 26.515 25.190 -11.822 1.00 0.00 O ATOM 380 CG2 THR A 25 27.519 27.091 -12.875 1.00 0.00 C ATOM 0 H THR A 25 30.560 25.744 -13.088 1.00 0.00 H new ATOM 0 HA THR A 25 28.833 24.374 -11.133 1.00 0.00 H new ATOM 0 HB THR A 25 28.052 26.425 -10.983 1.00 0.00 H new ATOM 0 HG1 THR A 25 25.770 25.816 -11.707 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.644 27.664 -12.568 1.00 0.00 H new ATOM 0 HG22 THR A 25 28.396 27.738 -12.869 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.363 26.701 -13.881 1.00 0.00 H new ATOM 388 N ILE A 26 28.684 22.727 -12.824 1.00 0.00 N ATOM 389 CA ILE A 26 28.685 21.486 -13.638 1.00 0.00 C ATOM 390 C ILE A 26 27.357 21.262 -14.446 1.00 0.00 C ATOM 391 O ILE A 26 26.307 21.793 -14.065 1.00 0.00 O ATOM 392 CB ILE A 26 29.105 20.347 -12.595 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.869 19.138 -13.249 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.959 19.798 -11.645 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.963 18.519 -12.345 1.00 0.00 C ATOM 0 H ILE A 26 28.628 22.524 -11.826 1.00 0.00 H new ATOM 0 HA ILE A 26 29.391 21.508 -14.468 1.00 0.00 H new ATOM 0 HB ILE A 26 29.789 20.900 -11.952 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.147 18.364 -13.510 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.328 19.472 -14.179 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.368 19.032 -10.986 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.560 20.616 -11.046 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.161 19.367 -12.249 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.442 17.692 -12.868 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.708 19.277 -12.105 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.509 18.152 -11.424 1.00 0.00 H new ATOM 407 N ARG A 27 27.431 20.436 -15.513 1.00 0.00 N ATOM 408 CA ARG A 27 26.241 19.905 -16.233 1.00 0.00 C ATOM 409 C ARG A 27 26.594 18.437 -16.548 1.00 0.00 C ATOM 410 O ARG A 27 27.297 18.083 -17.498 1.00 0.00 O ATOM 411 CB ARG A 27 25.884 20.723 -17.473 1.00 0.00 C ATOM 412 CG ARG A 27 24.664 20.341 -18.321 1.00 0.00 C ATOM 413 CD ARG A 27 24.368 21.222 -19.550 1.00 0.00 C ATOM 414 NE ARG A 27 23.651 22.484 -19.213 1.00 0.00 N ATOM 415 CZ ARG A 27 23.001 23.297 -20.085 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.890 23.110 -21.408 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.423 24.372 -19.583 1.00 0.00 N ATOM 0 H ARG A 27 28.317 20.115 -15.904 1.00 0.00 H new ATOM 0 HA ARG A 27 25.337 19.973 -15.628 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.744 21.755 -17.151 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.753 20.709 -18.131 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.796 19.314 -18.663 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.785 20.352 -17.676 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.307 21.467 -20.047 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.770 20.652 -20.261 1.00 0.00 H new ATOM 0 HE ARG A 27 23.648 22.764 -18.232 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.318 22.294 -21.845 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.378 23.784 -21.977 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.477 24.560 -18.582 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.922 25.015 -20.196 1.00 0.00 H new ATOM 431 N CYS A 28 25.951 17.636 -15.726 1.00 0.00 N ATOM 432 CA CYS A 28 25.966 16.167 -15.792 1.00 0.00 C ATOM 433 C CYS A 28 24.669 15.786 -16.550 1.00 0.00 C ATOM 434 O CYS A 28 23.569 15.811 -15.981 1.00 0.00 O ATOM 435 CB CYS A 28 26.059 15.668 -14.346 1.00 0.00 C ATOM 436 SG CYS A 28 27.612 16.157 -13.579 1.00 0.00 S ATOM 0 H CYS A 28 25.378 17.991 -14.960 1.00 0.00 H new ATOM 0 HA CYS A 28 26.802 15.712 -16.323 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.225 16.066 -13.768 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.969 14.582 -14.328 1.00 0.00 H new ATOM 441 N GLU A 29 24.829 15.523 -17.868 1.00 0.00 N ATOM 442 CA GLU A 29 23.700 15.403 -18.838 1.00 0.00 C ATOM 443 C GLU A 29 23.047 14.012 -18.728 1.00 0.00 C ATOM 444 O GLU A 29 23.760 12.991 -18.843 1.00 0.00 O ATOM 445 CB GLU A 29 24.157 15.658 -20.306 1.00 0.00 C ATOM 446 CG GLU A 29 24.470 17.119 -20.701 1.00 0.00 C ATOM 447 CD GLU A 29 24.947 17.232 -22.142 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.107 17.148 -23.063 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.166 17.402 -22.360 1.00 0.00 O ATOM 450 OXT GLU A 29 21.815 13.947 -18.525 1.00 0.00 O ATOM 0 H GLU A 29 25.745 15.387 -18.296 1.00 0.00 H new ATOM 0 HA GLU A 29 22.971 16.171 -18.580 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.048 15.059 -20.492 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.378 15.287 -20.972 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.577 17.730 -20.566 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.234 17.519 -20.034 1.00 0.00 H new TER 457 GLU A 29