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 32:sc= 0.454 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= 0.00734 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= -0.114 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000809 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 19.298 23.482 -14.777 1.00 0.00 N ATOM 2 CA SER A 1 20.313 22.436 -14.989 1.00 0.00 C ATOM 3 C SER A 1 21.641 23.102 -15.403 1.00 0.00 C ATOM 4 O SER A 1 21.674 23.801 -16.423 1.00 0.00 O ATOM 5 CB SER A 1 19.819 21.453 -16.062 1.00 0.00 C ATOM 6 OG SER A 1 19.614 22.110 -17.307 1.00 0.00 O ATOM 0 H1 SER A 1 18.398 23.041 -14.497 1.00 0.00 H new ATOM 0 H2 SER A 1 19.616 24.127 -14.026 1.00 0.00 H new ATOM 0 H3 SER A 1 19.162 24.017 -15.658 1.00 0.00 H new ATOM 0 HA SER A 1 20.480 21.875 -14.070 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.547 20.651 -16.187 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.888 20.991 -15.734 1.00 0.00 H new ATOM 0 HG SER A 1 20.255 22.846 -17.398 1.00 0.00 H new ATOM 14 N LYS A 2 22.712 22.878 -14.611 1.00 0.00 N ATOM 15 CA LYS A 2 24.070 23.406 -14.873 1.00 0.00 C ATOM 16 C LYS A 2 25.086 22.235 -14.696 1.00 0.00 C ATOM 17 O LYS A 2 25.069 21.519 -13.688 1.00 0.00 O ATOM 18 CB LYS A 2 24.356 24.558 -13.861 1.00 0.00 C ATOM 19 CG LYS A 2 25.627 25.421 -14.122 1.00 0.00 C ATOM 20 CD LYS A 2 26.119 26.367 -13.001 1.00 0.00 C ATOM 21 CE LYS A 2 25.416 27.734 -12.894 1.00 0.00 C ATOM 22 NZ LYS A 2 25.997 28.532 -11.802 1.00 0.00 N ATOM 0 H LYS A 2 22.658 22.318 -13.760 1.00 0.00 H new ATOM 0 HA LYS A 2 24.159 23.803 -15.884 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.491 25.222 -13.848 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.439 24.123 -12.865 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.444 24.742 -14.366 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.440 26.027 -15.009 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.008 25.851 -12.047 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.185 26.542 -13.147 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.512 28.273 -13.836 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.350 27.588 -12.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.510 29.449 -11.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.883 28.024 -10.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.009 28.688 -11.986 1.00 0.00 H new ATOM 36 N TYR A 3 26.006 22.154 -15.672 1.00 0.00 N ATOM 37 CA TYR A 3 27.243 21.362 -15.639 1.00 0.00 C ATOM 38 C TYR A 3 28.319 22.422 -15.292 1.00 0.00 C ATOM 39 O TYR A 3 28.459 23.423 -16.012 1.00 0.00 O ATOM 40 CB TYR A 3 27.487 20.687 -17.018 1.00 0.00 C ATOM 41 CG TYR A 3 27.707 21.487 -18.352 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.817 22.463 -18.800 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.787 21.169 -19.169 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.004 23.101 -20.010 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.945 21.780 -20.398 1.00 0.00 C ATOM 46 CZ TYR A 3 28.063 22.751 -20.815 1.00 0.00 C ATOM 47 OH TYR A 3 28.252 23.383 -22.016 1.00 0.00 O ATOM 0 H TYR A 3 25.900 22.665 -16.548 1.00 0.00 H new ATOM 0 HA TYR A 3 27.233 20.539 -14.924 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.362 20.049 -16.896 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.635 20.030 -17.192 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.966 22.725 -18.189 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.509 20.437 -18.839 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.319 23.875 -20.324 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.767 21.493 -21.037 1.00 0.00 H new ATOM 0 HH TYR A 3 29.046 23.016 -22.457 1.00 0.00 H new ATOM 57 N GLU A 4 28.982 22.244 -14.136 1.00 0.00 N ATOM 58 CA GLU A 4 30.129 23.089 -13.724 1.00 0.00 C ATOM 59 C GLU A 4 31.291 22.121 -14.015 1.00 0.00 C ATOM 60 O GLU A 4 31.539 21.189 -13.235 1.00 0.00 O ATOM 61 CB GLU A 4 30.015 23.582 -12.258 1.00 0.00 C ATOM 62 CG GLU A 4 31.283 24.293 -11.741 1.00 0.00 C ATOM 63 CD GLU A 4 31.107 24.890 -10.354 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.357 25.881 -10.216 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.718 24.372 -9.394 1.00 0.00 O ATOM 0 H GLU A 4 28.744 21.517 -13.461 1.00 0.00 H new ATOM 0 HA GLU A 4 30.229 24.043 -14.242 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.169 24.265 -12.179 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.799 22.730 -11.613 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.109 23.582 -11.722 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.559 25.084 -12.438 1.00 0.00 H new ATOM 72 N TYR A 5 31.939 22.382 -15.163 1.00 0.00 N ATOM 73 CA TYR A 5 32.857 21.411 -15.767 1.00 0.00 C ATOM 74 C TYR A 5 34.271 22.020 -15.889 1.00 0.00 C ATOM 75 O TYR A 5 34.570 22.699 -16.877 1.00 0.00 O ATOM 76 CB TYR A 5 32.150 20.821 -17.039 1.00 0.00 C ATOM 77 CG TYR A 5 32.449 21.369 -18.455 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.823 22.515 -18.915 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.286 20.675 -19.320 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.024 22.949 -20.210 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.479 21.111 -20.617 1.00 0.00 C ATOM 82 CZ TYR A 5 32.847 22.248 -21.063 1.00 0.00 C ATOM 83 OH TYR A 5 33.025 22.675 -22.353 1.00 0.00 O ATOM 0 H TYR A 5 31.843 23.252 -15.686 1.00 0.00 H new ATOM 0 HA TYR A 5 33.064 20.535 -15.153 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.371 19.754 -17.059 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.076 20.921 -16.880 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.173 23.073 -18.257 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.791 19.785 -18.975 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.532 23.846 -20.557 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.127 20.558 -21.281 1.00 0.00 H new ATOM 0 HH TYR A 5 33.637 22.067 -22.817 1.00 0.00 H new ATOM 93 N THR A 6 35.119 21.733 -14.872 1.00 0.00 N ATOM 94 CA THR A 6 36.576 22.002 -14.891 1.00 0.00 C ATOM 95 C THR A 6 37.256 20.793 -15.569 1.00 0.00 C ATOM 96 O THR A 6 37.082 19.648 -15.132 1.00 0.00 O ATOM 97 CB THR A 6 37.185 22.136 -13.454 1.00 0.00 C ATOM 98 OG1 THR A 6 36.518 21.303 -12.512 1.00 0.00 O ATOM 99 CG2 THR A 6 37.223 23.549 -12.901 1.00 0.00 C ATOM 0 H THR A 6 34.805 21.302 -14.003 1.00 0.00 H new ATOM 0 HA THR A 6 36.741 22.943 -15.416 1.00 0.00 H new ATOM 0 HB THR A 6 38.217 21.813 -13.589 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.928 21.414 -11.629 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.661 23.537 -11.903 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.826 24.179 -13.555 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.209 23.946 -12.848 1.00 0.00 H new ATOM 107 N ILE A 7 38.077 21.101 -16.590 1.00 0.00 N ATOM 108 CA ILE A 7 38.923 20.094 -17.293 1.00 0.00 C ATOM 109 C ILE A 7 40.324 20.244 -16.573 1.00 0.00 C ATOM 110 O ILE A 7 40.917 21.303 -16.822 1.00 0.00 O ATOM 111 CB ILE A 7 38.939 20.169 -18.872 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.554 20.346 -19.596 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.731 18.979 -19.510 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.442 19.286 -19.478 1.00 0.00 C ATOM 0 H ILE A 7 38.179 22.047 -16.956 1.00 0.00 H new ATOM 0 HA ILE A 7 38.518 19.086 -17.204 1.00 0.00 H new ATOM 0 HB ILE A 7 39.460 21.110 -19.049 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.132 21.288 -19.246 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.765 20.466 -20.659 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.715 19.072 -20.596 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.763 18.999 -19.159 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.267 18.036 -19.220 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.573 19.605 -20.053 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.804 18.334 -19.866 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.161 19.168 -18.431 1.00 0.00 H new HETATM 126 N DPR A 8 40.853 19.343 -15.659 1.00 0.00 N HETATM 127 CA DPR A 8 42.063 19.643 -14.850 1.00 0.00 C HETATM 128 CB DPR A 8 42.556 18.240 -14.458 1.00 0.00 C HETATM 129 CG DPR A 8 41.319 17.338 -14.403 1.00 0.00 C HETATM 130 CD DPR A 8 40.379 17.948 -15.439 1.00 0.00 C HETATM 131 C DPR A 8 41.712 20.614 -13.676 1.00 0.00 C HETATM 132 O DPR A 8 41.306 20.199 -12.582 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.566 16.305 -14.646 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.871 17.333 -13.409 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.349 17.938 -15.083 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.401 17.378 -16.368 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.276 17.865 -15.186 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.061 18.263 -13.492 1.00 0.00 H new HETATM 0 HA DPR A 8 42.857 20.188 -15.360 1.00 0.00 H new ATOM 140 N SER A 9 41.835 21.919 -13.994 1.00 0.00 N ATOM 141 CA SER A 9 41.328 23.051 -13.160 1.00 0.00 C ATOM 142 C SER A 9 40.607 24.167 -13.999 1.00 0.00 C ATOM 143 O SER A 9 40.232 25.202 -13.430 1.00 0.00 O ATOM 144 CB SER A 9 42.515 23.647 -12.370 1.00 0.00 C ATOM 145 OG SER A 9 43.065 22.677 -11.488 1.00 0.00 O ATOM 0 H SER A 9 42.295 22.231 -14.849 1.00 0.00 H new ATOM 0 HA SER A 9 40.571 22.656 -12.482 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.282 23.994 -13.062 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.182 24.516 -11.802 1.00 0.00 H new ATOM 0 HG SER A 9 43.816 23.070 -10.997 1.00 0.00 H new ATOM 151 N TYR A 10 40.394 23.952 -15.324 1.00 0.00 N ATOM 152 CA TYR A 10 39.957 24.996 -16.278 1.00 0.00 C ATOM 153 C TYR A 10 38.410 24.989 -16.377 1.00 0.00 C ATOM 154 O TYR A 10 37.837 24.175 -17.116 1.00 0.00 O ATOM 155 CB TYR A 10 40.638 24.755 -17.668 1.00 0.00 C ATOM 156 CG TYR A 10 40.662 26.022 -18.554 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.554 26.367 -19.324 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.744 26.896 -18.494 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.511 27.583 -19.978 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.697 28.101 -19.166 1.00 0.00 C ATOM 161 CZ TYR A 10 40.584 28.445 -19.905 1.00 0.00 C ATOM 162 OH TYR A 10 40.533 29.658 -20.540 1.00 0.00 O ATOM 0 H TYR A 10 40.523 23.039 -15.760 1.00 0.00 H new ATOM 0 HA TYR A 10 40.263 25.982 -15.928 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.659 24.408 -17.511 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.108 23.960 -18.193 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.725 25.681 -19.410 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.621 26.631 -17.921 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.636 27.859 -20.547 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.536 28.778 -19.113 1.00 0.00 H new ATOM 0 HH TYR A 10 41.371 30.143 -20.387 1.00 0.00 H new ATOM 172 N THR A 11 37.745 25.906 -15.635 1.00 0.00 N ATOM 173 CA THR A 11 36.262 25.911 -15.473 1.00 0.00 C ATOM 174 C THR A 11 35.594 26.578 -16.718 1.00 0.00 C ATOM 175 O THR A 11 36.057 27.627 -17.184 1.00 0.00 O ATOM 176 CB THR A 11 35.830 26.663 -14.155 1.00 0.00 C ATOM 177 OG1 THR A 11 36.773 26.510 -13.100 1.00 0.00 O ATOM 178 CG2 THR A 11 34.457 26.251 -13.581 1.00 0.00 C ATOM 0 H THR A 11 38.213 26.661 -15.133 1.00 0.00 H new ATOM 0 HA THR A 11 35.926 24.877 -15.393 1.00 0.00 H new ATOM 0 HB THR A 11 35.773 27.698 -14.493 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.460 26.995 -12.308 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.254 26.825 -12.677 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.680 26.449 -14.319 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.467 25.188 -13.341 1.00 0.00 H new ATOM 186 N PHE A 12 34.477 25.976 -17.164 1.00 0.00 N ATOM 187 CA PHE A 12 33.551 26.588 -18.160 1.00 0.00 C ATOM 188 C PHE A 12 32.140 26.212 -17.624 1.00 0.00 C ATOM 189 O PHE A 12 31.897 25.034 -17.333 1.00 0.00 O ATOM 190 CB PHE A 12 33.699 26.180 -19.657 1.00 0.00 C ATOM 191 CG PHE A 12 35.041 25.640 -20.207 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.325 24.282 -20.114 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.924 26.466 -20.890 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.418 23.758 -20.771 1.00 0.00 C ATOM 195 CE2 PHE A 12 37.025 25.932 -21.533 1.00 0.00 C ATOM 196 CZ PHE A 12 37.270 24.578 -21.474 1.00 0.00 C ATOM 0 H PHE A 12 34.182 25.051 -16.850 1.00 0.00 H new ATOM 0 HA PHE A 12 33.774 27.653 -18.221 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.943 25.420 -19.857 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.438 27.054 -20.253 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.689 23.637 -19.526 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.750 27.531 -20.919 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.607 22.695 -20.733 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.694 26.578 -22.082 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.129 24.161 -21.978 1.00 0.00 H new ATOM 206 N ARG A 13 31.223 27.189 -17.502 1.00 0.00 N ATOM 207 CA ARG A 13 29.915 26.997 -16.798 1.00 0.00 C ATOM 208 C ARG A 13 28.800 27.321 -17.824 1.00 0.00 C ATOM 209 O ARG A 13 28.789 28.426 -18.383 1.00 0.00 O ATOM 210 CB ARG A 13 29.754 27.886 -15.534 1.00 0.00 C ATOM 211 CG ARG A 13 30.758 27.653 -14.375 1.00 0.00 C ATOM 212 CD ARG A 13 30.492 28.510 -13.131 1.00 0.00 C ATOM 213 NE ARG A 13 31.506 28.220 -12.086 1.00 0.00 N ATOM 214 CZ ARG A 13 31.727 28.940 -10.956 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.065 30.045 -10.579 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.682 28.513 -10.151 1.00 0.00 N ATOM 0 H ARG A 13 31.353 28.128 -17.879 1.00 0.00 H new ATOM 0 HA ARG A 13 29.858 25.970 -16.438 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.829 28.929 -15.842 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.747 27.740 -15.144 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.730 26.601 -14.091 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.766 27.859 -14.735 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.522 29.567 -13.395 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.493 28.306 -12.746 1.00 0.00 H new ATOM 0 HE ARG A 13 32.094 27.399 -12.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.317 30.416 -11.165 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.310 30.514 -9.707 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.215 27.677 -10.391 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.887 29.019 -9.289 1.00 0.00 H new ATOM 230 N GLY A 14 27.882 26.356 -18.050 1.00 0.00 N ATOM 231 CA GLY A 14 26.776 26.487 -19.035 1.00 0.00 C ATOM 232 C GLY A 14 25.390 25.891 -18.586 1.00 0.00 C ATOM 233 O GLY A 14 25.363 25.396 -17.450 1.00 0.00 O ATOM 0 H GLY A 14 27.883 25.463 -17.557 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.640 27.544 -19.263 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.079 25.998 -19.961 1.00 0.00 H new ATOM 237 N PRO A 15 24.223 25.897 -19.342 1.00 0.00 N ATOM 238 CA PRO A 15 22.906 25.393 -18.821 1.00 0.00 C ATOM 239 C PRO A 15 22.481 23.946 -19.282 1.00 0.00 C ATOM 240 O PRO A 15 21.342 23.678 -19.690 1.00 0.00 O ATOM 241 CB PRO A 15 22.032 26.533 -19.370 1.00 0.00 C ATOM 242 CG PRO A 15 22.691 27.079 -20.651 1.00 0.00 C ATOM 243 CD PRO A 15 24.049 26.386 -20.738 1.00 0.00 C ATOM 0 HA PRO A 15 22.865 25.221 -17.745 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.027 26.170 -19.586 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.932 27.325 -18.628 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.082 26.862 -21.529 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.805 28.162 -20.603 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.048 25.570 -21.461 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.842 27.073 -21.034 1.00 0.00 H new ATOM 251 N GLY A 16 23.485 23.070 -19.211 1.00 0.00 N ATOM 252 CA GLY A 16 23.483 21.742 -19.851 1.00 0.00 C ATOM 253 C GLY A 16 24.028 20.621 -18.953 1.00 0.00 C ATOM 254 O GLY A 16 24.491 20.866 -17.831 1.00 0.00 O ATOM 0 H GLY A 16 24.344 23.263 -18.696 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.464 21.494 -20.148 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.079 21.787 -20.762 1.00 0.00 H new ATOM 258 N CYS A 17 23.967 19.373 -19.480 1.00 0.00 N ATOM 259 CA CYS A 17 24.633 18.180 -18.874 1.00 0.00 C ATOM 260 C CYS A 17 25.092 17.224 -20.049 1.00 0.00 C ATOM 261 O CYS A 17 24.396 16.220 -20.258 1.00 0.00 O ATOM 262 CB CYS A 17 23.808 17.551 -17.719 1.00 0.00 C ATOM 263 SG CYS A 17 24.411 15.945 -17.212 1.00 0.00 S ATOM 0 H CYS A 17 23.456 19.159 -20.337 1.00 0.00 H new ATOM 0 HA CYS A 17 25.541 18.459 -18.340 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.824 18.224 -16.862 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.768 17.459 -18.033 1.00 0.00 H new ATOM 268 N PRO A 18 26.239 17.435 -20.804 1.00 0.00 N ATOM 269 CA PRO A 18 26.786 16.430 -21.757 1.00 0.00 C ATOM 270 C PRO A 18 27.650 15.326 -21.055 1.00 0.00 C ATOM 271 O PRO A 18 28.184 15.563 -19.964 1.00 0.00 O ATOM 272 CB PRO A 18 27.565 17.336 -22.732 1.00 0.00 C ATOM 273 CG PRO A 18 28.065 18.546 -21.941 1.00 0.00 C ATOM 274 CD PRO A 18 27.042 18.690 -20.820 1.00 0.00 C ATOM 0 HA PRO A 18 26.033 15.820 -22.255 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.402 16.794 -23.172 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.924 17.654 -23.554 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.069 18.382 -21.549 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.108 19.441 -22.562 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.538 18.843 -19.862 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.402 19.556 -20.990 1.00 0.00 H new ATOM 282 N THR A 19 27.814 14.157 -21.719 1.00 0.00 N ATOM 283 CA THR A 19 28.695 13.044 -21.259 1.00 0.00 C ATOM 284 C THR A 19 30.163 13.325 -21.709 1.00 0.00 C ATOM 285 O THR A 19 30.394 13.757 -22.845 1.00 0.00 O ATOM 286 CB THR A 19 28.216 11.673 -21.822 1.00 0.00 C ATOM 287 OG1 THR A 19 27.998 11.749 -23.227 1.00 0.00 O ATOM 288 CG2 THR A 19 26.980 11.042 -21.155 1.00 0.00 C ATOM 0 H THR A 19 27.337 13.953 -22.597 1.00 0.00 H new ATOM 0 HA THR A 19 28.647 12.992 -20.171 1.00 0.00 H new ATOM 0 HB THR A 19 29.042 11.006 -21.577 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.699 10.877 -23.559 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.751 10.092 -21.638 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.184 10.871 -20.098 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.129 11.715 -21.256 1.00 0.00 H new ATOM 296 N LEU A 20 31.122 13.058 -20.794 1.00 0.00 N ATOM 297 CA LEU A 20 32.568 13.380 -20.986 1.00 0.00 C ATOM 298 C LEU A 20 33.462 12.191 -20.502 1.00 0.00 C ATOM 299 O LEU A 20 33.110 11.474 -19.558 1.00 0.00 O ATOM 300 CB LEU A 20 32.967 14.700 -20.230 1.00 0.00 C ATOM 301 CG LEU A 20 32.396 16.118 -20.598 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.830 17.180 -19.550 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.765 16.635 -22.017 1.00 0.00 C ATOM 0 H LEU A 20 30.922 12.613 -19.898 1.00 0.00 H new ATOM 0 HA LEU A 20 32.734 13.538 -22.052 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.727 14.536 -19.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 34.052 14.778 -20.301 1.00 0.00 H new ATOM 0 HG LEU A 20 31.315 15.978 -20.593 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.422 18.152 -19.827 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.454 16.896 -18.567 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.918 17.238 -19.520 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.323 17.619 -22.172 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.849 16.705 -22.108 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.382 15.943 -22.767 1.00 0.00 H new ATOM 315 N LYS A 21 34.667 12.058 -21.112 1.00 0.00 N ATOM 316 CA LYS A 21 35.782 11.150 -20.721 1.00 0.00 C ATOM 317 C LYS A 21 36.079 10.928 -19.167 1.00 0.00 C ATOM 318 O LYS A 21 35.531 11.750 -18.421 1.00 0.00 O ATOM 319 CB LYS A 21 37.060 11.712 -21.422 1.00 0.00 C ATOM 320 CG LYS A 21 37.212 11.506 -22.964 1.00 0.00 C ATOM 321 CD LYS A 21 38.017 12.628 -23.640 1.00 0.00 C ATOM 322 CE LYS A 21 38.277 12.490 -25.150 1.00 0.00 C ATOM 323 NZ LYS A 21 37.117 12.833 -26.000 1.00 0.00 N ATOM 0 H LYS A 21 34.903 12.611 -21.936 1.00 0.00 H new ATOM 0 HA LYS A 21 35.475 10.153 -21.035 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.104 12.783 -21.224 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.928 11.263 -20.940 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.702 10.550 -23.151 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.222 11.451 -23.418 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.494 13.569 -23.471 1.00 0.00 H new ATOM 0 HD3 LYS A 21 38.981 12.704 -23.136 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.115 13.131 -25.423 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.578 11.464 -25.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.373 12.715 -27.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.320 12.205 -25.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.841 13.821 -25.828 1.00 0.00 H new ATOM 337 N PRO A 22 36.881 9.929 -18.615 1.00 0.00 N ATOM 338 CA PRO A 22 37.057 9.755 -17.148 1.00 0.00 C ATOM 339 C PRO A 22 38.087 10.750 -16.523 1.00 0.00 C ATOM 340 O PRO A 22 39.014 11.197 -17.210 1.00 0.00 O ATOM 341 CB PRO A 22 37.448 8.269 -17.051 1.00 0.00 C ATOM 342 CG PRO A 22 38.171 7.900 -18.347 1.00 0.00 C ATOM 343 CD PRO A 22 37.620 8.881 -19.378 1.00 0.00 C ATOM 0 HA PRO A 22 36.168 9.991 -16.563 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.093 8.098 -16.189 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.563 7.647 -16.915 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.251 7.999 -18.242 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.971 6.868 -18.634 1.00 0.00 H new ATOM 0 HD2 PRO A 22 38.427 9.323 -19.962 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.959 8.374 -20.081 1.00 0.00 H new HETATM 351 N DAL A 23 37.892 11.056 -15.225 1.00 0.00 N HETATM 352 CA DAL A 23 38.714 12.050 -14.480 1.00 0.00 C HETATM 353 CB DAL A 23 38.569 11.734 -12.987 1.00 0.00 C HETATM 354 C DAL A 23 38.428 13.562 -14.707 1.00 0.00 C HETATM 355 O DAL A 23 39.330 14.351 -14.409 1.00 0.00 O HETATM 0 HB3 DAL A 23 37.521 11.812 -12.699 1.00 0.00 H new HETATM 0 HB2 DAL A 23 38.924 10.722 -12.793 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.159 12.443 -12.406 1.00 0.00 H new HETATM 0 HA DAL A 23 39.722 11.930 -14.878 1.00 0.00 H new HETATM 0 H DAL A 23 37.371 10.341 -14.717 1.00 0.00 H new ATOM 361 N ILE A 24 37.221 13.964 -15.170 1.00 0.00 N ATOM 362 CA ILE A 24 36.774 15.392 -15.235 1.00 0.00 C ATOM 363 C ILE A 24 35.771 15.484 -14.037 1.00 0.00 C ATOM 364 O ILE A 24 34.836 14.675 -13.945 1.00 0.00 O ATOM 365 CB ILE A 24 36.164 15.792 -16.639 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.187 15.672 -17.846 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.506 17.226 -16.651 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.591 15.505 -19.249 1.00 0.00 C ATOM 0 H ILE A 24 36.519 13.309 -15.513 1.00 0.00 H new ATOM 0 HA ILE A 24 37.589 16.111 -15.147 1.00 0.00 H new ATOM 0 HB ILE A 24 35.380 15.050 -16.791 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.814 16.563 -17.848 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.841 14.822 -17.652 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.108 17.435 -17.644 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.697 17.261 -15.921 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.257 17.973 -16.396 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.396 15.435 -19.980 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.990 14.596 -19.283 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.963 16.365 -19.482 1.00 0.00 H new ATOM 380 N THR A 25 35.894 16.560 -13.231 1.00 0.00 N ATOM 381 CA THR A 25 34.871 16.918 -12.173 1.00 0.00 C ATOM 382 C THR A 25 33.689 17.822 -12.664 1.00 0.00 C ATOM 383 O THR A 25 33.344 18.896 -12.157 1.00 0.00 O ATOM 384 CB THR A 25 35.573 17.365 -10.888 1.00 0.00 C ATOM 385 OG1 THR A 25 34.651 17.283 -9.810 1.00 0.00 O ATOM 386 CG2 THR A 25 36.225 18.756 -10.843 1.00 0.00 C ATOM 0 H THR A 25 36.682 17.206 -13.277 1.00 0.00 H new ATOM 0 HA THR A 25 34.325 16.008 -11.925 1.00 0.00 H new ATOM 0 HB THR A 25 36.417 16.679 -10.825 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.091 17.566 -8.981 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.677 18.915 -9.864 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.994 18.822 -11.613 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.467 19.519 -11.021 1.00 0.00 H new ATOM 394 N VAL A 26 33.054 17.183 -13.628 1.00 0.00 N ATOM 395 CA VAL A 26 31.804 17.580 -14.331 1.00 0.00 C ATOM 396 C VAL A 26 30.629 17.223 -13.366 1.00 0.00 C ATOM 397 O VAL A 26 30.428 16.049 -13.038 1.00 0.00 O ATOM 398 CB VAL A 26 31.750 16.990 -15.796 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.864 15.455 -16.018 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.575 17.547 -16.659 1.00 0.00 C ATOM 0 H VAL A 26 33.412 16.297 -13.984 1.00 0.00 H new ATOM 0 HA VAL A 26 31.738 18.649 -14.532 1.00 0.00 H new ATOM 0 HB VAL A 26 32.711 17.372 -16.140 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.807 15.236 -17.084 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.817 15.100 -15.625 1.00 0.00 H new ATOM 0 HG13 VAL A 26 31.048 14.951 -15.500 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.605 17.095 -17.650 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.626 17.307 -16.180 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.672 18.629 -16.751 1.00 0.00 H new ATOM 410 N ARG A 27 29.968 18.288 -12.891 1.00 0.00 N ATOM 411 CA ARG A 27 28.971 18.238 -11.797 1.00 0.00 C ATOM 412 C ARG A 27 27.617 18.597 -12.476 1.00 0.00 C ATOM 413 O ARG A 27 27.231 19.767 -12.578 1.00 0.00 O ATOM 414 CB ARG A 27 29.495 19.188 -10.681 1.00 0.00 C ATOM 415 CG ARG A 27 28.731 19.148 -9.336 1.00 0.00 C ATOM 416 CD ARG A 27 29.358 20.034 -8.247 1.00 0.00 C ATOM 417 NE ARG A 27 28.550 19.960 -7.003 1.00 0.00 N ATOM 418 CZ ARG A 27 28.607 20.821 -5.954 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.405 21.895 -5.854 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.801 20.579 -4.937 1.00 0.00 N ATOM 0 H ARG A 27 30.109 19.229 -13.259 1.00 0.00 H new ATOM 0 HA ARG A 27 28.818 17.282 -11.297 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.540 18.947 -10.489 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.468 20.210 -11.060 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.701 19.465 -9.503 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.694 18.119 -8.979 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.379 19.710 -8.047 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.413 21.066 -8.594 1.00 0.00 H new ATOM 0 HE ARG A 27 27.888 19.188 -6.929 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.046 22.126 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.370 22.480 -5.019 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.174 19.775 -4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.805 21.196 -4.125 1.00 0.00 H new ATOM 434 N CYS A 28 26.946 17.527 -12.946 1.00 0.00 N ATOM 435 CA CYS A 28 25.742 17.580 -13.817 1.00 0.00 C ATOM 436 C CYS A 28 24.482 18.042 -13.049 1.00 0.00 C ATOM 437 O CYS A 28 24.241 17.609 -11.919 1.00 0.00 O ATOM 438 CB CYS A 28 25.569 16.146 -14.366 1.00 0.00 C ATOM 439 SG CYS A 28 24.045 15.815 -15.264 1.00 0.00 S ATOM 0 H CYS A 28 27.230 16.572 -12.727 1.00 0.00 H new ATOM 0 HA CYS A 28 25.871 18.310 -14.616 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.409 15.928 -15.026 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.632 15.450 -13.530 1.00 0.00 H new ATOM 444 N GLU A 29 23.695 18.940 -13.699 1.00 0.00 N ATOM 445 CA GLU A 29 22.482 19.636 -13.152 1.00 0.00 C ATOM 446 C GLU A 29 22.831 20.529 -11.937 1.00 0.00 C ATOM 447 O GLU A 29 23.485 20.035 -10.993 1.00 0.00 O ATOM 448 CB GLU A 29 21.265 18.684 -12.887 1.00 0.00 C ATOM 449 CG GLU A 29 19.853 19.305 -12.828 1.00 0.00 C ATOM 450 CD GLU A 29 18.790 18.264 -12.502 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.616 17.937 -11.308 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.125 17.769 -13.437 1.00 0.00 O ATOM 453 OXT GLU A 29 22.447 21.719 -11.935 1.00 0.00 O ATOM 0 H GLU A 29 23.891 19.216 -14.661 1.00 0.00 H new ATOM 0 HA GLU A 29 22.137 20.300 -13.945 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.262 17.923 -13.667 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.443 18.171 -11.942 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.834 20.092 -12.075 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.622 19.773 -13.785 1.00 0.00 H new TER 460 GLU A 29