USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 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 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= -0.0236 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= -0.0822 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 19.246 23.466 -14.420 1.00 0.00 N ATOM 2 CA SER A 1 20.265 22.407 -14.541 1.00 0.00 C ATOM 3 C SER A 1 21.512 22.988 -15.241 1.00 0.00 C ATOM 4 O SER A 1 21.400 23.535 -16.346 1.00 0.00 O ATOM 5 CB SER A 1 19.690 21.231 -15.340 1.00 0.00 C ATOM 6 OG SER A 1 18.593 20.650 -14.648 1.00 0.00 O ATOM 0 H1 SER A 1 18.402 23.083 -13.949 1.00 0.00 H new ATOM 0 H2 SER A 1 19.629 24.253 -13.858 1.00 0.00 H new ATOM 0 H3 SER A 1 18.988 23.810 -15.367 1.00 0.00 H new ATOM 0 HA SER A 1 20.551 22.044 -13.554 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.367 21.574 -16.323 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.464 20.481 -15.503 1.00 0.00 H new ATOM 0 HG SER A 1 18.236 19.902 -15.171 1.00 0.00 H new ATOM 14 N LYS A 2 22.686 22.864 -14.580 1.00 0.00 N ATOM 15 CA LYS A 2 23.999 23.351 -15.099 1.00 0.00 C ATOM 16 C LYS A 2 25.124 22.313 -14.808 1.00 0.00 C ATOM 17 O LYS A 2 25.165 21.739 -13.712 1.00 0.00 O ATOM 18 CB LYS A 2 24.345 24.794 -14.586 1.00 0.00 C ATOM 19 CG LYS A 2 24.598 25.126 -13.083 1.00 0.00 C ATOM 20 CD LYS A 2 26.010 24.780 -12.544 1.00 0.00 C ATOM 21 CE LYS A 2 26.259 25.099 -11.054 1.00 0.00 C ATOM 22 NZ LYS A 2 26.540 26.525 -10.785 1.00 0.00 N ATOM 0 H LYS A 2 22.756 22.421 -13.664 1.00 0.00 H new ATOM 0 HA LYS A 2 23.919 23.443 -16.182 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.238 25.108 -15.126 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.531 25.441 -14.912 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.423 26.191 -12.931 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.860 24.593 -12.483 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.188 23.716 -12.703 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.747 25.319 -13.139 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.385 24.796 -10.477 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.098 24.500 -10.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.696 26.662 -9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.391 26.816 -11.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.731 27.102 -11.092 1.00 0.00 H new ATOM 36 N TYR A 3 26.051 22.139 -15.779 1.00 0.00 N ATOM 37 CA TYR A 3 27.330 21.428 -15.610 1.00 0.00 C ATOM 38 C TYR A 3 28.361 22.482 -15.142 1.00 0.00 C ATOM 39 O TYR A 3 28.534 23.519 -15.799 1.00 0.00 O ATOM 40 CB TYR A 3 27.767 20.799 -16.964 1.00 0.00 C ATOM 41 CG TYR A 3 28.009 21.586 -18.302 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.588 22.892 -18.557 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.583 20.875 -19.352 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.702 23.448 -19.815 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.664 21.422 -20.618 1.00 0.00 C ATOM 46 CZ TYR A 3 28.231 22.709 -20.849 1.00 0.00 C ATOM 47 OH TYR A 3 28.334 23.255 -22.102 1.00 0.00 O ATOM 0 H TYR A 3 25.922 22.500 -16.724 1.00 0.00 H new ATOM 0 HA TYR A 3 27.246 20.620 -14.884 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.698 20.270 -16.759 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.016 20.044 -17.196 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.165 23.479 -17.755 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.970 19.883 -19.175 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.376 24.463 -19.988 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.069 20.837 -21.431 1.00 0.00 H new ATOM 0 HH TYR A 3 28.730 22.599 -22.713 1.00 0.00 H new ATOM 57 N GLU A 4 28.983 22.229 -13.977 1.00 0.00 N ATOM 58 CA GLU A 4 30.166 23.001 -13.519 1.00 0.00 C ATOM 59 C GLU A 4 31.262 21.938 -13.759 1.00 0.00 C ATOM 60 O GLU A 4 31.433 21.031 -12.932 1.00 0.00 O ATOM 61 CB GLU A 4 30.013 23.527 -12.067 1.00 0.00 C ATOM 62 CG GLU A 4 31.317 24.095 -11.470 1.00 0.00 C ATOM 63 CD GLU A 4 31.115 24.737 -10.106 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.640 25.892 -10.049 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.429 24.090 -9.084 1.00 0.00 O ATOM 0 H GLU A 4 28.690 21.496 -13.330 1.00 0.00 H new ATOM 0 HA GLU A 4 30.368 23.942 -14.030 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.248 24.304 -12.051 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.657 22.716 -11.432 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.050 23.293 -11.383 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.732 24.834 -12.155 1.00 0.00 H new ATOM 72 N TYR A 5 31.940 22.077 -14.917 1.00 0.00 N ATOM 73 CA TYR A 5 32.795 21.006 -15.451 1.00 0.00 C ATOM 74 C TYR A 5 34.212 21.578 -15.686 1.00 0.00 C ATOM 75 O TYR A 5 34.464 22.174 -16.739 1.00 0.00 O ATOM 76 CB TYR A 5 32.014 20.332 -16.641 1.00 0.00 C ATOM 77 CG TYR A 5 32.210 20.795 -18.104 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.663 21.992 -18.547 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.838 19.969 -19.029 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.729 22.340 -19.883 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.880 20.315 -20.365 1.00 0.00 C ATOM 82 CZ TYR A 5 32.331 21.502 -20.793 1.00 0.00 C ATOM 83 OH TYR A 5 32.395 21.853 -22.115 1.00 0.00 O ATOM 0 H TYR A 5 31.910 22.917 -15.495 1.00 0.00 H new ATOM 0 HA TYR A 5 32.994 20.174 -14.775 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.249 19.268 -16.612 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.952 20.430 -16.418 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.183 22.655 -17.843 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.297 19.049 -18.700 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.305 23.276 -20.215 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.346 19.651 -21.078 1.00 0.00 H new ATOM 0 HH TYR A 5 32.854 21.149 -22.619 1.00 0.00 H new ATOM 93 N THR A 6 35.108 21.376 -14.687 1.00 0.00 N ATOM 94 CA THR A 6 36.539 21.765 -14.737 1.00 0.00 C ATOM 95 C THR A 6 37.314 20.674 -15.506 1.00 0.00 C ATOM 96 O THR A 6 37.325 19.510 -15.086 1.00 0.00 O ATOM 97 CB THR A 6 37.170 21.927 -13.312 1.00 0.00 C ATOM 98 OG1 THR A 6 36.632 20.992 -12.380 1.00 0.00 O ATOM 99 CG2 THR A 6 37.071 23.328 -12.719 1.00 0.00 C ATOM 0 H THR A 6 34.850 20.929 -13.807 1.00 0.00 H new ATOM 0 HA THR A 6 36.606 22.733 -15.234 1.00 0.00 H new ATOM 0 HB THR A 6 38.228 21.727 -13.479 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.052 21.124 -11.504 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.535 23.339 -11.733 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.585 24.036 -13.370 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.022 23.612 -12.630 1.00 0.00 H new ATOM 107 N ILE A 7 37.985 21.104 -16.596 1.00 0.00 N ATOM 108 CA ILE A 7 38.815 20.221 -17.464 1.00 0.00 C ATOM 109 C ILE A 7 40.260 20.339 -16.822 1.00 0.00 C ATOM 110 O ILE A 7 40.801 21.443 -16.972 1.00 0.00 O ATOM 111 CB ILE A 7 38.733 20.488 -19.021 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.311 20.729 -19.650 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.510 19.399 -19.841 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.213 19.652 -19.609 1.00 0.00 C ATOM 0 H ILE A 7 37.970 22.076 -16.905 1.00 0.00 H new ATOM 0 HA ILE A 7 38.444 19.196 -17.468 1.00 0.00 H new ATOM 0 HB ILE A 7 39.221 21.459 -19.106 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.900 21.617 -19.169 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.469 20.979 -20.699 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.429 19.619 -20.906 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.560 19.403 -19.548 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.081 18.417 -19.640 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.315 20.029 -20.100 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.561 18.758 -20.126 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.984 19.406 -18.572 1.00 0.00 H new HETATM 126 N DPR A 8 40.875 19.354 -16.061 1.00 0.00 N HETATM 127 CA DPR A 8 42.119 19.596 -15.283 1.00 0.00 C HETATM 128 CB DPR A 8 42.661 18.172 -15.065 1.00 0.00 C HETATM 129 CG DPR A 8 41.452 17.233 -15.075 1.00 0.00 C HETATM 130 CD DPR A 8 40.454 17.929 -15.996 1.00 0.00 C HETATM 131 C DPR A 8 41.780 20.419 -13.998 1.00 0.00 C HETATM 132 O DPR A 8 41.352 19.879 -12.971 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.717 16.244 -15.448 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.044 17.097 -14.074 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.439 17.840 -15.609 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.458 17.476 -16.987 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.367 17.902 -15.851 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.197 18.103 -14.118 1.00 0.00 H new HETATM 0 HA DPR A 8 42.883 20.208 -15.763 1.00 0.00 H new ATOM 140 N SER A 9 41.933 21.751 -14.152 1.00 0.00 N ATOM 141 CA SER A 9 41.406 22.787 -13.210 1.00 0.00 C ATOM 142 C SER A 9 40.794 24.023 -13.971 1.00 0.00 C ATOM 143 O SER A 9 40.748 25.137 -13.428 1.00 0.00 O ATOM 144 CB SER A 9 42.509 23.181 -12.203 1.00 0.00 C ATOM 145 OG SER A 9 43.609 23.770 -12.883 1.00 0.00 O ATOM 0 H SER A 9 42.433 22.154 -14.945 1.00 0.00 H new ATOM 0 HA SER A 9 40.576 22.362 -12.646 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.109 23.881 -11.470 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.841 22.300 -11.654 1.00 0.00 H new ATOM 0 HG SER A 9 44.301 24.017 -12.234 1.00 0.00 H new ATOM 151 N TYR A 10 40.290 23.813 -15.216 1.00 0.00 N ATOM 152 CA TYR A 10 39.881 24.896 -16.141 1.00 0.00 C ATOM 153 C TYR A 10 38.342 24.862 -16.232 1.00 0.00 C ATOM 154 O TYR A 10 37.777 24.008 -16.928 1.00 0.00 O ATOM 155 CB TYR A 10 40.597 24.711 -17.513 1.00 0.00 C ATOM 156 CG TYR A 10 40.545 25.915 -18.498 1.00 0.00 C ATOM 157 CD1 TYR A 10 41.009 27.188 -18.159 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.051 25.718 -19.781 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.876 28.244 -19.038 1.00 0.00 C ATOM 160 CE2 TYR A 10 39.922 26.776 -20.660 1.00 0.00 C ATOM 161 CZ TYR A 10 40.330 28.039 -20.288 1.00 0.00 C ATOM 162 OH TYR A 10 40.189 29.089 -21.156 1.00 0.00 O ATOM 0 H TYR A 10 40.157 22.880 -15.605 1.00 0.00 H new ATOM 0 HA TYR A 10 40.178 25.882 -15.785 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.643 24.474 -17.321 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.160 23.845 -18.011 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.477 27.348 -17.199 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.764 24.725 -20.095 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.200 29.232 -18.747 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.500 26.613 -21.641 1.00 0.00 H new ATOM 0 HH TYR A 10 39.789 28.771 -21.992 1.00 0.00 H new ATOM 172 N THR A 11 37.677 25.782 -15.491 1.00 0.00 N ATOM 173 CA THR A 11 36.202 25.761 -15.269 1.00 0.00 C ATOM 174 C THR A 11 35.460 26.331 -16.522 1.00 0.00 C ATOM 175 O THR A 11 35.878 27.343 -17.097 1.00 0.00 O ATOM 176 CB THR A 11 35.822 26.538 -13.957 1.00 0.00 C ATOM 177 OG1 THR A 11 36.788 26.356 -12.926 1.00 0.00 O ATOM 178 CG2 THR A 11 34.461 26.176 -13.332 1.00 0.00 C ATOM 0 H THR A 11 38.145 26.562 -15.028 1.00 0.00 H new ATOM 0 HA THR A 11 35.880 24.729 -15.133 1.00 0.00 H new ATOM 0 HB THR A 11 35.778 27.568 -14.311 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.514 26.857 -12.129 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.303 26.772 -12.433 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.665 26.382 -14.048 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.450 25.118 -13.072 1.00 0.00 H new ATOM 186 N PHE A 12 34.347 25.662 -16.858 1.00 0.00 N ATOM 187 CA PHE A 12 33.409 26.074 -17.933 1.00 0.00 C ATOM 188 C PHE A 12 31.991 25.837 -17.343 1.00 0.00 C ATOM 189 O PHE A 12 31.726 24.769 -16.770 1.00 0.00 O ATOM 190 CB PHE A 12 33.563 25.196 -19.196 1.00 0.00 C ATOM 191 CG PHE A 12 34.926 25.123 -19.927 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.942 24.328 -19.402 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.121 25.733 -21.160 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.113 24.144 -20.099 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.298 25.535 -21.858 1.00 0.00 C ATOM 196 CZ PHE A 12 37.287 24.729 -21.330 1.00 0.00 C ATOM 0 H PHE A 12 34.061 24.804 -16.387 1.00 0.00 H new ATOM 0 HA PHE A 12 33.596 27.106 -18.229 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.289 24.178 -18.918 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.824 25.538 -19.921 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.809 23.853 -18.441 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.350 26.365 -21.575 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.900 23.537 -19.677 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.444 26.011 -22.816 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.198 24.558 -21.885 1.00 0.00 H new ATOM 206 N ARG A 13 31.089 26.814 -17.520 1.00 0.00 N ATOM 207 CA ARG A 13 29.766 26.828 -16.816 1.00 0.00 C ATOM 208 C ARG A 13 28.698 27.344 -17.814 1.00 0.00 C ATOM 209 O ARG A 13 28.876 28.438 -18.367 1.00 0.00 O ATOM 210 CB ARG A 13 29.741 27.696 -15.522 1.00 0.00 C ATOM 211 CG ARG A 13 30.792 27.377 -14.425 1.00 0.00 C ATOM 212 CD ARG A 13 30.615 28.177 -13.129 1.00 0.00 C ATOM 213 NE ARG A 13 31.673 27.808 -12.155 1.00 0.00 N ATOM 214 CZ ARG A 13 32.038 28.516 -11.055 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.506 29.680 -10.651 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.007 28.012 -10.314 1.00 0.00 N ATOM 0 H ARG A 13 31.237 27.610 -18.140 1.00 0.00 H new ATOM 0 HA ARG A 13 29.560 25.809 -16.488 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.865 28.739 -15.814 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.751 27.606 -15.076 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.744 26.313 -14.191 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.787 27.571 -14.825 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.662 29.245 -13.342 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.632 27.980 -12.702 1.00 0.00 H new ATOM 0 HE ARG A 13 32.175 26.937 -12.329 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.754 30.111 -11.189 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.853 30.133 -9.806 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.445 27.129 -10.578 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.318 28.505 -9.477 1.00 0.00 H new ATOM 230 N GLY A 14 27.606 26.570 -18.010 1.00 0.00 N ATOM 231 CA GLY A 14 26.499 26.953 -18.922 1.00 0.00 C ATOM 232 C GLY A 14 25.134 26.209 -18.687 1.00 0.00 C ATOM 233 O GLY A 14 24.942 25.830 -17.524 1.00 0.00 O ATOM 0 H GLY A 14 27.466 25.672 -17.547 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.328 28.025 -18.826 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.819 26.771 -19.948 1.00 0.00 H new ATOM 237 N PRO A 15 24.148 25.984 -19.644 1.00 0.00 N ATOM 238 CA PRO A 15 22.796 25.402 -19.316 1.00 0.00 C ATOM 239 C PRO A 15 22.511 23.929 -19.799 1.00 0.00 C ATOM 240 O PRO A 15 21.442 23.592 -20.326 1.00 0.00 O ATOM 241 CB PRO A 15 21.956 26.483 -20.022 1.00 0.00 C ATOM 242 CG PRO A 15 22.770 27.030 -21.211 1.00 0.00 C ATOM 243 CD PRO A 15 24.160 26.409 -21.072 1.00 0.00 C ATOM 0 HA PRO A 15 22.612 25.236 -18.254 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.012 26.063 -20.369 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.711 27.287 -19.328 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.311 26.756 -22.161 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.822 28.118 -21.184 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.304 25.568 -21.750 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.954 27.126 -21.281 1.00 0.00 H new ATOM 251 N GLY A 16 23.546 23.112 -19.594 1.00 0.00 N ATOM 252 CA GLY A 16 23.684 21.785 -20.217 1.00 0.00 C ATOM 253 C GLY A 16 24.403 20.757 -19.326 1.00 0.00 C ATOM 254 O GLY A 16 25.083 21.126 -18.362 1.00 0.00 O ATOM 0 H GLY A 16 24.326 23.353 -18.982 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.693 21.406 -20.468 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.232 21.888 -21.153 1.00 0.00 H new ATOM 258 N CYS A 17 24.251 19.458 -19.679 1.00 0.00 N ATOM 259 CA CYS A 17 25.039 18.334 -19.092 1.00 0.00 C ATOM 260 C CYS A 17 25.222 17.257 -20.242 1.00 0.00 C ATOM 261 O CYS A 17 24.396 16.333 -20.264 1.00 0.00 O ATOM 262 CB CYS A 17 24.474 17.819 -17.736 1.00 0.00 C ATOM 263 SG CYS A 17 25.133 16.213 -17.274 1.00 0.00 S ATOM 0 H CYS A 17 23.577 19.153 -20.381 1.00 0.00 H new ATOM 0 HA CYS A 17 26.029 18.662 -18.776 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.706 18.541 -16.953 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.388 17.756 -17.800 1.00 0.00 H new ATOM 268 N PRO A 18 26.247 17.277 -21.179 1.00 0.00 N ATOM 269 CA PRO A 18 26.542 16.137 -22.096 1.00 0.00 C ATOM 270 C PRO A 18 27.356 14.991 -21.393 1.00 0.00 C ATOM 271 O PRO A 18 27.812 15.176 -20.255 1.00 0.00 O ATOM 272 CB PRO A 18 27.266 16.874 -23.248 1.00 0.00 C ATOM 273 CG PRO A 18 28.006 18.065 -22.647 1.00 0.00 C ATOM 274 CD PRO A 18 27.178 18.413 -21.419 1.00 0.00 C ATOM 0 HA PRO A 18 25.675 15.575 -22.445 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.964 16.205 -23.751 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.549 17.208 -23.998 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.031 17.808 -22.380 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.058 18.900 -23.346 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.821 18.572 -20.554 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.623 19.338 -21.578 1.00 0.00 H new ATOM 282 N THR A 19 27.573 13.835 -22.080 1.00 0.00 N ATOM 283 CA THR A 19 28.517 12.767 -21.612 1.00 0.00 C ATOM 284 C THR A 19 30.006 13.231 -21.783 1.00 0.00 C ATOM 285 O THR A 19 30.352 13.839 -22.803 1.00 0.00 O ATOM 286 CB THR A 19 28.187 11.362 -22.193 1.00 0.00 C ATOM 287 OG1 THR A 19 28.932 10.415 -21.442 1.00 0.00 O ATOM 288 CG2 THR A 19 28.449 11.061 -23.682 1.00 0.00 C ATOM 0 H THR A 19 27.109 13.614 -22.961 1.00 0.00 H new ATOM 0 HA THR A 19 28.372 12.626 -20.541 1.00 0.00 H new ATOM 0 HB THR A 19 27.101 11.313 -22.117 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.749 9.513 -21.779 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.158 10.034 -23.902 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.865 11.744 -24.299 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.509 11.192 -23.899 1.00 0.00 H new ATOM 296 N LEU A 20 30.830 12.943 -20.759 1.00 0.00 N ATOM 297 CA LEU A 20 32.201 13.519 -20.595 1.00 0.00 C ATOM 298 C LEU A 20 33.188 12.439 -20.082 1.00 0.00 C ATOM 299 O LEU A 20 32.852 11.646 -19.195 1.00 0.00 O ATOM 300 CB LEU A 20 32.151 14.771 -19.629 1.00 0.00 C ATOM 301 CG LEU A 20 31.603 16.123 -20.241 1.00 0.00 C ATOM 302 CD1 LEU A 20 30.982 17.063 -19.185 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.651 16.910 -21.081 1.00 0.00 C ATOM 0 H LEU A 20 30.572 12.300 -20.010 1.00 0.00 H new ATOM 0 HA LEU A 20 32.564 13.858 -21.565 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.533 14.512 -18.769 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.159 14.951 -19.254 1.00 0.00 H new ATOM 0 HG LEU A 20 30.816 15.792 -20.918 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.626 17.971 -19.671 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.146 16.561 -18.697 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.735 17.321 -18.440 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.197 17.824 -21.465 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.504 17.165 -20.452 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.986 16.293 -21.915 1.00 0.00 H new ATOM 315 N LYS A 21 34.423 12.485 -20.632 1.00 0.00 N ATOM 316 CA LYS A 21 35.506 11.502 -20.399 1.00 0.00 C ATOM 317 C LYS A 21 35.971 11.280 -18.900 1.00 0.00 C ATOM 318 O LYS A 21 35.692 12.199 -18.118 1.00 0.00 O ATOM 319 CB LYS A 21 36.724 11.868 -21.329 1.00 0.00 C ATOM 320 CG LYS A 21 36.738 11.381 -22.804 1.00 0.00 C ATOM 321 CD LYS A 21 35.756 12.087 -23.769 1.00 0.00 C ATOM 322 CE LYS A 21 35.861 11.721 -25.262 1.00 0.00 C ATOM 323 NZ LYS A 21 35.234 10.429 -25.609 1.00 0.00 N ATOM 0 H LYS A 21 34.702 13.230 -21.270 1.00 0.00 H new ATOM 0 HA LYS A 21 35.076 10.533 -20.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.808 12.955 -21.344 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.626 11.485 -20.851 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.748 11.503 -23.195 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.519 10.313 -22.814 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.740 11.871 -23.437 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.901 13.163 -23.673 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.395 12.510 -25.853 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.913 11.690 -25.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.345 10.252 -26.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.693 9.665 -25.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.222 10.459 -25.371 1.00 0.00 H new ATOM 337 N PRO A 22 36.674 10.166 -18.446 1.00 0.00 N ATOM 338 CA PRO A 22 37.081 9.988 -17.026 1.00 0.00 C ATOM 339 C PRO A 22 38.237 10.942 -16.594 1.00 0.00 C ATOM 340 O PRO A 22 39.141 11.216 -17.392 1.00 0.00 O ATOM 341 CB PRO A 22 37.447 8.496 -16.953 1.00 0.00 C ATOM 342 CG PRO A 22 37.867 8.077 -18.362 1.00 0.00 C ATOM 343 CD PRO A 22 37.032 8.976 -19.266 1.00 0.00 C ATOM 0 HA PRO A 22 36.293 10.255 -16.322 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.257 8.331 -16.243 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.597 7.905 -16.611 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.935 8.226 -18.523 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.661 7.022 -18.545 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.595 9.268 -20.152 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.138 8.458 -19.613 1.00 0.00 H new HETATM 351 N DAL A 23 38.155 11.417 -15.340 1.00 0.00 N HETATM 352 CA DAL A 23 39.060 12.468 -14.795 1.00 0.00 C HETATM 353 CB DAL A 23 39.157 12.216 -13.284 1.00 0.00 C HETATM 354 C DAL A 23 38.687 13.964 -15.035 1.00 0.00 C HETATM 355 O DAL A 23 39.574 14.802 -14.835 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.165 12.287 -12.839 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.564 11.221 -13.107 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.811 12.961 -12.832 1.00 0.00 H new HETATM 0 HA DAL A 23 39.993 12.362 -15.349 1.00 0.00 H new HETATM 0 H DAL A 23 37.745 10.723 -14.715 1.00 0.00 H new ATOM 361 N ILE A 24 37.434 14.311 -15.420 1.00 0.00 N ATOM 362 CA ILE A 24 36.916 15.714 -15.451 1.00 0.00 C ATOM 363 C ILE A 24 35.972 15.725 -14.200 1.00 0.00 C ATOM 364 O ILE A 24 35.100 14.854 -14.059 1.00 0.00 O ATOM 365 CB ILE A 24 36.218 16.123 -16.806 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.143 16.003 -18.087 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.569 17.564 -16.766 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.439 15.864 -19.444 1.00 0.00 C ATOM 0 H ILE A 24 36.744 13.623 -15.722 1.00 0.00 H new ATOM 0 HA ILE A 24 37.701 16.469 -15.406 1.00 0.00 H new ATOM 0 HB ILE A 24 35.426 15.381 -16.903 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.783 16.884 -18.126 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.796 15.140 -17.954 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.107 17.782 -17.729 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.811 17.600 -15.983 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.341 18.305 -16.558 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.185 15.791 -20.235 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.822 14.966 -19.443 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.809 16.737 -19.618 1.00 0.00 H new ATOM 380 N THR A 25 36.099 16.781 -13.369 1.00 0.00 N ATOM 381 CA THR A 25 35.197 17.023 -12.205 1.00 0.00 C ATOM 382 C THR A 25 33.922 17.794 -12.717 1.00 0.00 C ATOM 383 O THR A 25 33.845 19.028 -12.765 1.00 0.00 O ATOM 384 CB THR A 25 35.971 17.734 -11.090 1.00 0.00 C ATOM 385 OG1 THR A 25 37.280 17.200 -10.898 1.00 0.00 O ATOM 386 CG2 THR A 25 35.327 17.839 -9.696 1.00 0.00 C ATOM 0 H THR A 25 36.823 17.491 -13.478 1.00 0.00 H new ATOM 0 HA THR A 25 34.844 16.092 -11.761 1.00 0.00 H new ATOM 0 HB THR A 25 35.979 18.744 -11.500 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.731 17.689 -10.178 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.001 18.369 -9.023 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.386 18.384 -9.770 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.137 16.839 -9.307 1.00 0.00 H new ATOM 394 N VAL A 26 32.971 16.949 -13.075 1.00 0.00 N ATOM 395 CA VAL A 26 31.709 17.299 -13.787 1.00 0.00 C ATOM 396 C VAL A 26 30.651 17.260 -12.632 1.00 0.00 C ATOM 397 O VAL A 26 30.447 16.199 -12.025 1.00 0.00 O ATOM 398 CB VAL A 26 31.392 16.314 -14.985 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.080 16.666 -15.757 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.505 16.128 -16.055 1.00 0.00 C ATOM 0 H VAL A 26 33.040 15.951 -12.878 1.00 0.00 H new ATOM 0 HA VAL A 26 31.741 18.266 -14.289 1.00 0.00 H new ATOM 0 HB VAL A 26 31.294 15.377 -14.437 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.928 15.948 -16.563 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.233 16.627 -15.072 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.162 17.669 -16.175 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.162 15.430 -16.819 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.730 17.089 -16.517 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.404 15.734 -15.580 1.00 0.00 H new ATOM 410 N ARG A 27 29.988 18.407 -12.383 1.00 0.00 N ATOM 411 CA ARG A 27 28.857 18.511 -11.421 1.00 0.00 C ATOM 412 C ARG A 27 27.594 18.758 -12.307 1.00 0.00 C ATOM 413 O ARG A 27 27.226 19.905 -12.589 1.00 0.00 O ATOM 414 CB ARG A 27 29.208 19.608 -10.372 1.00 0.00 C ATOM 415 CG ARG A 27 28.251 19.713 -9.159 1.00 0.00 C ATOM 416 CD ARG A 27 28.617 20.825 -8.165 1.00 0.00 C ATOM 417 NE ARG A 27 27.637 20.854 -7.044 1.00 0.00 N ATOM 418 CZ ARG A 27 27.820 20.363 -5.789 1.00 0.00 C ATOM 419 NH1 ARG A 27 28.925 19.758 -5.332 1.00 0.00 N ATOM 420 NH2 ARG A 27 26.815 20.494 -4.943 1.00 0.00 N ATOM 0 H ARG A 27 30.216 19.290 -12.839 1.00 0.00 H new ATOM 0 HA ARG A 27 28.659 17.625 -10.817 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.215 19.419 -10.001 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.230 20.573 -10.878 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.238 19.885 -9.523 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.243 18.758 -8.633 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.621 20.659 -7.776 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.628 21.789 -8.674 1.00 0.00 H new ATOM 0 HE ARG A 27 26.734 21.287 -7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.729 19.632 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.962 19.424 -4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.952 20.947 -5.243 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.902 20.142 -3.990 1.00 0.00 H new ATOM 434 N CYS A 28 26.971 17.638 -12.731 1.00 0.00 N ATOM 435 CA CYS A 28 25.881 17.603 -13.740 1.00 0.00 C ATOM 436 C CYS A 28 24.522 17.993 -13.118 1.00 0.00 C ATOM 437 O CYS A 28 24.151 17.476 -12.059 1.00 0.00 O ATOM 438 CB CYS A 28 25.835 16.155 -14.267 1.00 0.00 C ATOM 439 SG CYS A 28 24.505 15.812 -15.430 1.00 0.00 S ATOM 0 H CYS A 28 27.213 16.713 -12.377 1.00 0.00 H new ATOM 0 HA CYS A 28 26.071 18.319 -14.539 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.786 15.929 -14.749 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.739 15.478 -13.418 1.00 0.00 H new ATOM 444 N GLU A 29 23.799 18.910 -13.808 1.00 0.00 N ATOM 445 CA GLU A 29 22.456 19.455 -13.416 1.00 0.00 C ATOM 446 C GLU A 29 22.449 20.194 -12.057 1.00 0.00 C ATOM 447 O GLU A 29 22.350 21.440 -12.044 1.00 0.00 O ATOM 448 CB GLU A 29 21.239 18.490 -13.598 1.00 0.00 C ATOM 449 CG GLU A 29 21.172 17.174 -12.784 1.00 0.00 C ATOM 450 CD GLU A 29 19.915 16.377 -13.103 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.847 16.681 -12.529 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.990 15.441 -13.929 1.00 0.00 O ATOM 453 OXT GLU A 29 22.546 19.521 -11.008 1.00 0.00 O ATOM 0 H GLU A 29 24.138 19.310 -14.683 1.00 0.00 H new ATOM 0 HA GLU A 29 22.286 20.217 -14.176 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.337 19.058 -13.372 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.191 18.222 -14.654 1.00 0.00 H new ATOM 0 HG2 GLU A 29 22.052 16.568 -13.000 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.197 17.404 -11.719 1.00 0.00 H new TER 460 GLU A 29