USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 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 23:sc= 0.224 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= 0.0191 USER MOD Single : A 21 LYS NZ :NH3+ -143:sc=-0.00616 (180deg=-1.69!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.985 9.139 -18.093 1.00 0.00 N ATOM 2 CA SER A 1 26.297 10.327 -17.278 1.00 0.00 C ATOM 3 C SER A 1 27.545 11.035 -17.845 1.00 0.00 C ATOM 4 O SER A 1 28.587 10.390 -18.015 1.00 0.00 O ATOM 5 CB SER A 1 26.515 9.905 -15.819 1.00 0.00 C ATOM 6 OG SER A 1 27.617 9.013 -15.700 1.00 0.00 O ATOM 0 H1 SER A 1 25.143 8.665 -17.708 1.00 0.00 H new ATOM 0 H2 SER A 1 25.800 9.430 -19.074 1.00 0.00 H new ATOM 0 H3 SER A 1 26.792 8.483 -18.073 1.00 0.00 H new ATOM 0 HA SER A 1 25.463 11.028 -17.312 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.691 10.788 -15.205 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.613 9.426 -15.438 1.00 0.00 H new ATOM 0 HG SER A 1 28.214 9.126 -16.469 1.00 0.00 H new ATOM 14 N LYS A 2 27.423 12.354 -18.116 1.00 0.00 N ATOM 15 CA LYS A 2 28.535 13.209 -18.631 1.00 0.00 C ATOM 16 C LYS A 2 28.464 14.590 -17.937 1.00 0.00 C ATOM 17 O LYS A 2 27.426 15.249 -18.059 1.00 0.00 O ATOM 18 CB LYS A 2 28.602 13.320 -20.185 1.00 0.00 C ATOM 19 CG LYS A 2 27.427 13.931 -21.007 1.00 0.00 C ATOM 20 CD LYS A 2 27.637 13.915 -22.538 1.00 0.00 C ATOM 21 CE LYS A 2 26.491 14.513 -23.381 1.00 0.00 C ATOM 22 NZ LYS A 2 26.491 15.991 -23.432 1.00 0.00 N ATOM 0 H LYS A 2 26.550 12.865 -17.986 1.00 0.00 H new ATOM 0 HA LYS A 2 29.474 12.717 -18.376 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.492 13.902 -20.423 1.00 0.00 H new ATOM 0 HB3 LYS A 2 28.767 12.313 -20.568 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.514 13.384 -20.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.273 14.961 -20.685 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.553 14.461 -22.766 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.794 12.883 -22.853 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.560 14.124 -24.397 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.539 14.174 -22.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.694 16.318 -24.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.395 16.372 -22.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.384 16.324 -23.848 1.00 0.00 H new ATOM 36 N TYR A 3 29.564 15.014 -17.277 1.00 0.00 N ATOM 37 CA TYR A 3 29.681 16.365 -16.668 1.00 0.00 C ATOM 38 C TYR A 3 30.266 17.364 -17.692 1.00 0.00 C ATOM 39 O TYR A 3 31.274 17.037 -18.327 1.00 0.00 O ATOM 40 CB TYR A 3 30.492 16.361 -15.351 1.00 0.00 C ATOM 41 CG TYR A 3 32.005 16.022 -15.383 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.938 17.007 -15.690 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.447 14.737 -15.112 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.287 16.709 -15.703 1.00 0.00 C ATOM 45 CE2 TYR A 3 33.798 14.450 -15.109 1.00 0.00 C ATOM 46 CZ TYR A 3 34.717 15.434 -15.405 1.00 0.00 C ATOM 47 OH TYR A 3 36.056 15.143 -15.409 1.00 0.00 O ATOM 0 H TYR A 3 30.394 14.435 -17.150 1.00 0.00 H new ATOM 0 HA TYR A 3 28.676 16.688 -16.399 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.389 17.349 -14.902 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.013 15.652 -14.676 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.606 18.009 -15.919 1.00 0.00 H new ATOM 0 HD2 TYR A 3 31.731 13.956 -14.902 1.00 0.00 H new ATOM 0 HE1 TYR A 3 35.006 17.477 -15.947 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.136 13.451 -14.874 1.00 0.00 H new ATOM 0 HH TYR A 3 36.187 14.200 -15.177 1.00 0.00 H new ATOM 57 N GLU A 4 29.678 18.570 -17.771 1.00 0.00 N ATOM 58 CA GLU A 4 30.255 19.707 -18.543 1.00 0.00 C ATOM 59 C GLU A 4 30.474 20.785 -17.447 1.00 0.00 C ATOM 60 O GLU A 4 29.513 21.484 -17.110 1.00 0.00 O ATOM 61 CB GLU A 4 29.376 19.959 -19.819 1.00 0.00 C ATOM 62 CG GLU A 4 29.229 21.390 -20.386 1.00 0.00 C ATOM 63 CD GLU A 4 28.312 21.492 -21.604 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.559 20.811 -22.624 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.337 22.271 -21.544 1.00 0.00 O ATOM 0 H GLU A 4 28.796 18.793 -17.309 1.00 0.00 H new ATOM 0 HA GLU A 4 31.221 19.597 -19.036 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.776 19.334 -20.617 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.373 19.593 -19.599 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.845 22.042 -19.601 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.216 21.764 -20.657 1.00 0.00 H new ATOM 72 N TYR A 5 31.711 20.865 -16.893 1.00 0.00 N ATOM 73 CA TYR A 5 32.062 21.793 -15.788 1.00 0.00 C ATOM 74 C TYR A 5 33.070 22.785 -16.365 1.00 0.00 C ATOM 75 O TYR A 5 34.101 22.392 -16.923 1.00 0.00 O ATOM 76 CB TYR A 5 32.529 21.058 -14.487 1.00 0.00 C ATOM 77 CG TYR A 5 33.977 20.572 -14.158 1.00 0.00 C ATOM 78 CD1 TYR A 5 34.856 20.087 -15.119 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.445 20.694 -12.849 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.177 19.826 -14.802 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.768 20.451 -12.540 1.00 0.00 C ATOM 82 CZ TYR A 5 36.634 20.014 -13.516 1.00 0.00 C ATOM 83 OH TYR A 5 37.952 19.791 -13.215 1.00 0.00 O ATOM 0 H TYR A 5 32.493 20.287 -17.201 1.00 0.00 H new ATOM 0 HA TYR A 5 31.184 22.334 -15.434 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.249 21.716 -13.665 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.900 20.171 -14.413 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.504 19.912 -16.125 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.761 20.983 -12.065 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.853 19.473 -15.566 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.124 20.604 -11.532 1.00 0.00 H new ATOM 0 HH TYR A 5 38.106 19.972 -12.264 1.00 0.00 H new ATOM 93 N THR A 6 32.694 24.062 -16.239 1.00 0.00 N ATOM 94 CA THR A 6 33.374 25.183 -16.931 1.00 0.00 C ATOM 95 C THR A 6 34.215 25.949 -15.874 1.00 0.00 C ATOM 96 O THR A 6 33.705 26.250 -14.785 1.00 0.00 O ATOM 97 CB THR A 6 32.295 26.073 -17.627 1.00 0.00 C ATOM 98 OG1 THR A 6 31.214 25.305 -18.153 1.00 0.00 O ATOM 99 CG2 THR A 6 32.833 26.846 -18.830 1.00 0.00 C ATOM 0 H THR A 6 31.910 24.357 -15.656 1.00 0.00 H new ATOM 0 HA THR A 6 34.051 24.841 -17.713 1.00 0.00 H new ATOM 0 HB THR A 6 31.976 26.747 -16.832 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.564 25.903 -18.577 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.032 27.443 -19.266 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.642 27.502 -18.509 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.209 26.144 -19.575 1.00 0.00 H new ATOM 107 N ILE A 7 35.481 26.272 -16.221 1.00 0.00 N ATOM 108 CA ILE A 7 36.477 26.777 -15.238 1.00 0.00 C ATOM 109 C ILE A 7 37.161 27.936 -16.071 1.00 0.00 C ATOM 110 O ILE A 7 38.067 27.555 -16.824 1.00 0.00 O ATOM 111 CB ILE A 7 37.407 25.632 -14.615 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.676 24.408 -13.926 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.398 26.209 -13.566 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.172 23.288 -14.829 1.00 0.00 C ATOM 0 H ILE A 7 35.841 26.194 -17.172 1.00 0.00 H new ATOM 0 HA ILE A 7 36.073 27.156 -14.299 1.00 0.00 H new ATOM 0 HB ILE A 7 37.906 25.246 -15.504 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.363 23.972 -13.201 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.825 24.797 -13.366 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.013 25.403 -13.165 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.039 26.952 -14.041 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.839 26.677 -12.756 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.694 22.519 -14.222 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.450 23.691 -15.540 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.011 22.853 -15.372 1.00 0.00 H new HETATM 126 N DPR A 8 36.818 29.285 -16.028 1.00 0.00 N HETATM 127 CA DPR A 8 37.634 30.338 -16.687 1.00 0.00 C HETATM 128 CB DPR A 8 37.282 31.602 -15.883 1.00 0.00 C HETATM 129 CG DPR A 8 35.865 31.406 -15.342 1.00 0.00 C HETATM 130 CD DPR A 8 35.755 29.894 -15.179 1.00 0.00 C HETATM 131 C DPR A 8 37.328 30.438 -18.205 1.00 0.00 C HETATM 132 O DPR A 8 36.166 30.649 -18.573 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.722 31.924 -14.394 1.00 0.00 H new HETATM 0 HG2 DPR A 8 35.114 31.791 -16.032 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.769 29.544 -15.485 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.885 29.608 -14.135 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.990 31.750 -15.067 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.335 32.488 -16.515 1.00 0.00 H new HETATM 0 HA DPR A 8 38.706 30.143 -16.673 1.00 0.00 H new ATOM 140 N SER A 9 38.376 30.268 -19.029 1.00 0.00 N ATOM 141 CA SER A 9 38.233 30.110 -20.500 1.00 0.00 C ATOM 142 C SER A 9 37.791 28.709 -21.014 1.00 0.00 C ATOM 143 O SER A 9 37.398 28.639 -22.185 1.00 0.00 O ATOM 144 CB SER A 9 39.573 30.497 -21.145 1.00 0.00 C ATOM 145 OG SER A 9 40.604 29.597 -20.754 1.00 0.00 O ATOM 0 H SER A 9 39.342 30.235 -18.705 1.00 0.00 H new ATOM 0 HA SER A 9 37.409 30.763 -20.789 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.473 30.493 -22.230 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.841 31.512 -20.854 1.00 0.00 H new ATOM 0 HG SER A 9 41.447 29.862 -21.178 1.00 0.00 H new ATOM 151 N TYR A 10 37.880 27.624 -20.201 1.00 0.00 N ATOM 152 CA TYR A 10 37.696 26.228 -20.674 1.00 0.00 C ATOM 153 C TYR A 10 36.305 25.682 -20.270 1.00 0.00 C ATOM 154 O TYR A 10 35.861 25.894 -19.135 1.00 0.00 O ATOM 155 CB TYR A 10 38.814 25.334 -20.044 1.00 0.00 C ATOM 156 CG TYR A 10 40.043 25.089 -20.937 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.051 24.020 -21.830 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.177 25.880 -20.821 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.174 23.735 -22.574 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.299 25.588 -21.570 1.00 0.00 C ATOM 161 CZ TYR A 10 42.301 24.520 -22.445 1.00 0.00 C ATOM 162 OH TYR A 10 43.424 24.233 -23.175 1.00 0.00 O ATOM 0 H TYR A 10 38.081 27.693 -19.203 1.00 0.00 H new ATOM 0 HA TYR A 10 37.762 26.211 -21.762 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.147 25.798 -19.116 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.379 24.370 -19.780 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.168 23.409 -21.940 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.182 26.723 -20.146 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.173 22.899 -23.257 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.183 26.200 -21.471 1.00 0.00 H new ATOM 0 HH TYR A 10 44.126 24.884 -22.966 1.00 0.00 H new ATOM 172 N THR A 11 35.693 24.901 -21.194 1.00 0.00 N ATOM 173 CA THR A 11 34.519 24.051 -20.911 1.00 0.00 C ATOM 174 C THR A 11 35.174 22.642 -20.879 1.00 0.00 C ATOM 175 O THR A 11 35.559 22.107 -21.929 1.00 0.00 O ATOM 176 CB THR A 11 33.445 24.246 -22.018 1.00 0.00 C ATOM 177 OG1 THR A 11 33.199 25.629 -22.255 1.00 0.00 O ATOM 178 CG2 THR A 11 32.079 23.613 -21.709 1.00 0.00 C ATOM 0 H THR A 11 36.006 24.846 -22.163 1.00 0.00 H new ATOM 0 HA THR A 11 33.972 24.265 -19.993 1.00 0.00 H new ATOM 0 HB THR A 11 33.875 23.743 -22.884 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.521 25.725 -22.956 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.395 23.801 -22.537 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.198 22.538 -21.573 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.673 24.051 -20.797 1.00 0.00 H new ATOM 186 N PHE A 12 35.317 22.097 -19.654 1.00 0.00 N ATOM 187 CA PHE A 12 35.933 20.755 -19.439 1.00 0.00 C ATOM 188 C PHE A 12 34.740 19.757 -19.417 1.00 0.00 C ATOM 189 O PHE A 12 33.914 19.820 -18.495 1.00 0.00 O ATOM 190 CB PHE A 12 36.739 20.689 -18.122 1.00 0.00 C ATOM 191 CG PHE A 12 38.100 21.410 -18.083 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.275 20.726 -18.379 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.188 22.710 -17.600 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.504 21.319 -18.162 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.418 23.287 -17.362 1.00 0.00 C ATOM 196 CZ PHE A 12 40.575 22.595 -17.642 1.00 0.00 C ATOM 0 H PHE A 12 35.018 22.558 -18.795 1.00 0.00 H new ATOM 0 HA PHE A 12 36.650 20.521 -20.226 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.118 21.101 -17.327 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.908 19.639 -17.883 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.226 19.725 -18.781 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.286 23.273 -17.409 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.411 20.783 -18.400 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.474 24.286 -16.954 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.536 23.050 -17.455 1.00 0.00 H new ATOM 206 N ARG A 13 34.622 18.905 -20.459 1.00 0.00 N ATOM 207 CA ARG A 13 33.412 18.051 -20.676 1.00 0.00 C ATOM 208 C ARG A 13 33.916 16.579 -20.710 1.00 0.00 C ATOM 209 O ARG A 13 34.701 16.244 -21.607 1.00 0.00 O ATOM 210 CB ARG A 13 32.550 18.394 -21.935 1.00 0.00 C ATOM 211 CG ARG A 13 32.180 19.849 -22.331 1.00 0.00 C ATOM 212 CD ARG A 13 31.335 19.944 -23.620 1.00 0.00 C ATOM 213 NE ARG A 13 31.074 21.353 -24.002 1.00 0.00 N ATOM 214 CZ ARG A 13 30.604 21.789 -25.199 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.292 21.022 -26.254 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.439 23.091 -25.337 1.00 0.00 N ATOM 0 H ARG A 13 35.345 18.784 -21.168 1.00 0.00 H new ATOM 0 HA ARG A 13 32.716 18.238 -19.859 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.066 17.961 -22.792 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.610 17.854 -21.824 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.630 20.311 -21.511 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.096 20.424 -22.464 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.854 19.437 -24.433 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.388 19.425 -23.473 1.00 0.00 H new ATOM 0 HE ARG A 13 31.266 22.064 -23.297 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.402 20.009 -26.199 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.945 21.451 -27.112 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.662 23.718 -24.564 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.088 23.470 -26.217 1.00 0.00 H new ATOM 230 N GLY A 14 33.479 15.739 -19.742 1.00 0.00 N ATOM 231 CA GLY A 14 33.978 14.346 -19.584 1.00 0.00 C ATOM 232 C GLY A 14 33.112 13.380 -18.683 1.00 0.00 C ATOM 233 O GLY A 14 32.279 13.945 -17.961 1.00 0.00 O ATOM 0 H GLY A 14 32.776 16.002 -19.052 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.064 13.901 -20.575 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.984 14.390 -19.166 1.00 0.00 H new ATOM 237 N PRO A 15 33.223 11.990 -18.638 1.00 0.00 N ATOM 238 CA PRO A 15 32.285 11.131 -17.856 1.00 0.00 C ATOM 239 C PRO A 15 32.609 11.050 -16.325 1.00 0.00 C ATOM 240 O PRO A 15 33.743 11.315 -15.909 1.00 0.00 O ATOM 241 CB PRO A 15 32.351 9.789 -18.612 1.00 0.00 C ATOM 242 CG PRO A 15 33.769 9.697 -19.151 1.00 0.00 C ATOM 243 CD PRO A 15 34.105 11.145 -19.498 1.00 0.00 C ATOM 0 HA PRO A 15 31.272 11.531 -17.813 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.128 8.953 -17.949 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.621 9.758 -19.421 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.456 9.291 -18.409 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.826 9.050 -20.026 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.157 11.358 -19.306 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.927 11.344 -20.555 1.00 0.00 H new ATOM 251 N GLY A 16 31.579 10.670 -15.535 1.00 0.00 N ATOM 252 CA GLY A 16 31.673 10.466 -14.065 1.00 0.00 C ATOM 253 C GLY A 16 31.593 11.801 -13.308 1.00 0.00 C ATOM 254 O GLY A 16 32.635 12.447 -13.197 1.00 0.00 O ATOM 0 H GLY A 16 30.644 10.493 -15.903 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.868 9.810 -13.735 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.611 9.965 -13.825 1.00 0.00 H new ATOM 258 N CYS A 17 30.386 12.187 -12.845 1.00 0.00 N ATOM 259 CA CYS A 17 30.072 13.546 -12.338 1.00 0.00 C ATOM 260 C CYS A 17 30.667 13.876 -10.905 1.00 0.00 C ATOM 261 O CYS A 17 30.093 13.336 -9.948 1.00 0.00 O ATOM 262 CB CYS A 17 28.550 13.790 -12.411 1.00 0.00 C ATOM 263 SG CYS A 17 27.911 13.626 -14.087 1.00 0.00 S ATOM 0 H CYS A 17 29.586 11.555 -12.811 1.00 0.00 H new ATOM 0 HA CYS A 17 30.583 14.249 -12.996 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.039 13.082 -11.759 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.326 14.788 -12.035 1.00 0.00 H new ATOM 268 N PRO A 18 31.724 14.747 -10.669 1.00 0.00 N ATOM 269 CA PRO A 18 32.120 15.204 -9.306 1.00 0.00 C ATOM 270 C PRO A 18 31.217 16.357 -8.741 1.00 0.00 C ATOM 271 O PRO A 18 30.428 16.956 -9.482 1.00 0.00 O ATOM 272 CB PRO A 18 33.601 15.590 -9.543 1.00 0.00 C ATOM 273 CG PRO A 18 33.701 16.117 -10.975 1.00 0.00 C ATOM 274 CD PRO A 18 32.656 15.280 -11.699 1.00 0.00 C ATOM 0 HA PRO A 18 31.992 14.455 -8.524 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.921 16.349 -8.829 1.00 0.00 H new ATOM 0 HB3 PRO A 18 34.252 14.727 -9.403 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.481 17.183 -11.033 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.698 15.974 -11.393 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.117 15.885 -12.428 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.129 14.465 -12.248 1.00 0.00 H new ATOM 282 N THR A 19 31.383 16.662 -7.430 1.00 0.00 N ATOM 283 CA THR A 19 30.806 17.871 -6.772 1.00 0.00 C ATOM 284 C THR A 19 31.732 19.109 -6.993 1.00 0.00 C ATOM 285 O THR A 19 32.956 18.957 -7.104 1.00 0.00 O ATOM 286 CB THR A 19 30.471 17.629 -5.262 1.00 0.00 C ATOM 287 OG1 THR A 19 31.103 16.482 -4.698 1.00 0.00 O ATOM 288 CG2 THR A 19 28.975 17.578 -4.965 1.00 0.00 C ATOM 0 H THR A 19 31.923 16.076 -6.793 1.00 0.00 H new ATOM 0 HA THR A 19 29.850 18.086 -7.249 1.00 0.00 H new ATOM 0 HB THR A 19 30.889 18.512 -4.778 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.848 16.398 -3.755 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.821 17.407 -3.899 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.515 18.524 -5.251 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.519 16.766 -5.532 1.00 0.00 H new ATOM 296 N VAL A 20 31.117 20.322 -7.040 1.00 0.00 N ATOM 297 CA VAL A 20 31.799 21.584 -7.473 1.00 0.00 C ATOM 298 C VAL A 20 31.796 22.659 -6.332 1.00 0.00 C ATOM 299 O VAL A 20 30.856 22.721 -5.529 1.00 0.00 O ATOM 300 CB VAL A 20 31.310 22.148 -8.882 1.00 0.00 C ATOM 301 CG1 VAL A 20 31.762 21.290 -10.091 1.00 0.00 C ATOM 302 CG2 VAL A 20 29.810 22.535 -9.037 1.00 0.00 C ATOM 0 H VAL A 20 30.140 20.458 -6.781 1.00 0.00 H new ATOM 0 HA VAL A 20 32.840 21.315 -7.654 1.00 0.00 H new ATOM 0 HB VAL A 20 31.838 23.101 -8.888 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.391 21.737 -11.013 1.00 0.00 H new ATOM 0 HG12 VAL A 20 32.851 21.248 -10.120 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.362 20.281 -9.991 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.631 22.901 -10.048 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.187 21.659 -8.853 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.560 23.316 -8.319 1.00 0.00 H new ATOM 312 N LYS A 21 32.862 23.494 -6.310 1.00 0.00 N ATOM 313 CA LYS A 21 33.023 24.639 -5.381 1.00 0.00 C ATOM 314 C LYS A 21 32.277 25.950 -5.871 1.00 0.00 C ATOM 315 O LYS A 21 31.926 25.942 -7.060 1.00 0.00 O ATOM 316 CB LYS A 21 34.549 24.848 -5.107 1.00 0.00 C ATOM 317 CG LYS A 21 35.631 25.214 -6.169 1.00 0.00 C ATOM 318 CD LYS A 21 35.471 26.539 -6.965 1.00 0.00 C ATOM 319 CE LYS A 21 36.751 27.205 -7.519 1.00 0.00 C ATOM 320 NZ LYS A 21 37.372 26.513 -8.667 1.00 0.00 N ATOM 0 H LYS A 21 33.649 23.389 -6.950 1.00 0.00 H new ATOM 0 HA LYS A 21 32.531 24.405 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.607 25.628 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.894 23.924 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.595 25.246 -5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.677 24.398 -6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.803 26.347 -7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.971 27.260 -6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.511 28.226 -7.817 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.484 27.272 -6.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.407 26.574 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.083 25.514 -8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.063 26.963 -9.552 1.00 0.00 H new ATOM 334 N PRO A 22 32.016 27.102 -5.120 1.00 0.00 N ATOM 335 CA PRO A 22 31.264 28.273 -5.662 1.00 0.00 C ATOM 336 C PRO A 22 32.102 29.042 -6.723 1.00 0.00 C ATOM 337 O PRO A 22 33.245 29.409 -6.429 1.00 0.00 O ATOM 338 CB PRO A 22 30.906 29.100 -4.418 1.00 0.00 C ATOM 339 CG PRO A 22 31.938 28.743 -3.353 1.00 0.00 C ATOM 340 CD PRO A 22 32.302 27.298 -3.671 1.00 0.00 C ATOM 0 HA PRO A 22 30.363 27.996 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.930 30.167 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.898 28.869 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.809 29.396 -3.405 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.526 28.840 -2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.352 27.105 -3.453 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.718 26.607 -3.063 1.00 0.00 H new HETATM 348 N DAL A 23 31.525 29.231 -7.928 1.00 0.00 N HETATM 349 CA DAL A 23 32.267 29.696 -9.138 1.00 0.00 C HETATM 350 CB DAL A 23 31.879 31.163 -9.401 1.00 0.00 C HETATM 351 C DAL A 23 32.029 28.712 -10.334 1.00 0.00 C HETATM 352 O DAL A 23 31.449 29.067 -11.370 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.804 31.230 -9.570 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.149 31.771 -8.538 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.409 31.527 -10.281 1.00 0.00 H new HETATM 0 HA DAL A 23 33.347 29.680 -8.989 1.00 0.00 H new ATOM 358 N VAL A 24 32.483 27.441 -10.157 1.00 0.00 N ATOM 359 CA VAL A 24 32.344 26.321 -11.145 1.00 0.00 C ATOM 360 C VAL A 24 30.871 25.791 -10.982 1.00 0.00 C ATOM 361 O VAL A 24 30.451 25.482 -9.859 1.00 0.00 O ATOM 362 CB VAL A 24 33.432 25.188 -10.930 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.379 24.034 -11.983 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.920 25.647 -10.838 1.00 0.00 C ATOM 0 H VAL A 24 32.967 27.155 -9.306 1.00 0.00 H new ATOM 0 HA VAL A 24 32.522 26.667 -12.163 1.00 0.00 H new ATOM 0 HB VAL A 24 33.125 24.833 -9.946 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.157 23.303 -11.761 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.403 23.549 -11.943 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.540 24.444 -12.980 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.561 24.777 -10.691 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.202 26.154 -11.761 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.038 26.331 -9.998 1.00 0.00 H new ATOM 374 N THR A 25 30.143 25.678 -12.113 1.00 0.00 N ATOM 375 CA THR A 25 28.736 25.198 -12.150 1.00 0.00 C ATOM 376 C THR A 25 28.591 24.224 -13.327 1.00 0.00 C ATOM 377 O THR A 25 28.541 24.578 -14.508 1.00 0.00 O ATOM 378 CB THR A 25 27.638 26.279 -12.082 1.00 0.00 C ATOM 379 OG1 THR A 25 26.361 25.653 -12.102 1.00 0.00 O ATOM 380 CG2 THR A 25 27.592 27.445 -13.098 1.00 0.00 C ATOM 0 H THR A 25 30.512 25.917 -13.033 1.00 0.00 H new ATOM 0 HA THR A 25 28.548 24.675 -11.212 1.00 0.00 H new ATOM 0 HB THR A 25 27.917 26.781 -11.156 1.00 0.00 H new ATOM 0 HG1 THR A 25 25.661 26.337 -12.057 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.743 28.091 -12.873 1.00 0.00 H new ATOM 0 HG22 THR A 25 28.514 28.022 -13.032 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.486 27.045 -14.106 1.00 0.00 H new ATOM 388 N ILE A 26 28.483 22.992 -12.859 1.00 0.00 N ATOM 389 CA ILE A 26 28.472 21.733 -13.642 1.00 0.00 C ATOM 390 C ILE A 26 27.163 21.514 -14.484 1.00 0.00 C ATOM 391 O ILE A 26 26.113 22.082 -14.155 1.00 0.00 O ATOM 392 CB ILE A 26 28.810 20.592 -12.565 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.486 19.319 -13.201 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.635 20.129 -11.612 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.661 18.756 -12.376 1.00 0.00 C ATOM 0 H ILE A 26 28.394 22.815 -11.858 1.00 0.00 H new ATOM 0 HA ILE A 26 29.213 21.734 -14.441 1.00 0.00 H new ATOM 0 HB ILE A 26 29.519 21.119 -11.926 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.732 18.541 -13.319 1.00 0.00 H new ATOM 0 HG13 ILE A 26 29.844 19.571 -14.199 1.00 0.00 H new ATOM 0 HG21 ILE A 26 27.999 19.356 -10.935 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.280 20.981 -11.032 1.00 0.00 H new ATOM 0 HG23 ILE A 26 26.816 19.731 -12.211 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.073 17.881 -12.879 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.435 19.517 -12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.307 18.471 -11.385 1.00 0.00 H new ATOM 407 N ARG A 27 27.254 20.639 -15.508 1.00 0.00 N ATOM 408 CA ARG A 27 26.074 20.084 -16.232 1.00 0.00 C ATOM 409 C ARG A 27 26.354 18.568 -16.381 1.00 0.00 C ATOM 410 O ARG A 27 26.973 18.074 -17.329 1.00 0.00 O ATOM 411 CB ARG A 27 25.854 20.783 -17.572 1.00 0.00 C ATOM 412 CG ARG A 27 24.607 20.465 -18.413 1.00 0.00 C ATOM 413 CD ARG A 27 24.574 21.063 -19.833 1.00 0.00 C ATOM 414 NE ARG A 27 25.336 20.259 -20.833 1.00 0.00 N ATOM 415 CZ ARG A 27 25.192 20.306 -22.183 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.346 21.095 -22.861 1.00 0.00 N ATOM 417 NH2 ARG A 27 25.956 19.498 -22.895 1.00 0.00 N ATOM 0 H ARG A 27 28.146 20.293 -15.862 1.00 0.00 H new ATOM 0 HA ARG A 27 25.146 20.251 -15.685 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.850 21.856 -17.380 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.725 20.574 -18.193 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.516 19.382 -18.495 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.729 20.818 -17.872 1.00 0.00 H new ATOM 0 HD2 ARG A 27 23.538 21.147 -20.160 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.982 22.073 -19.803 1.00 0.00 H new ATOM 0 HE ARG A 27 26.033 19.611 -20.467 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.733 21.737 -22.358 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.315 21.053 -23.880 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.616 18.877 -22.427 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.886 19.495 -23.913 1.00 0.00 H new ATOM 431 N CYS A 28 25.792 17.881 -15.403 1.00 0.00 N ATOM 432 CA CYS A 28 25.700 16.403 -15.381 1.00 0.00 C ATOM 433 C CYS A 28 24.334 16.037 -16.000 1.00 0.00 C ATOM 434 O CYS A 28 23.290 16.442 -15.473 1.00 0.00 O ATOM 435 CB CYS A 28 25.876 15.872 -13.959 1.00 0.00 C ATOM 436 SG CYS A 28 25.975 14.082 -14.008 1.00 0.00 S ATOM 0 H CYS A 28 25.377 18.324 -14.584 1.00 0.00 H new ATOM 0 HA CYS A 28 26.497 15.937 -15.961 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.780 16.286 -13.512 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.039 16.185 -13.335 1.00 0.00 H new ATOM 441 N GLU A 29 24.366 15.309 -17.137 1.00 0.00 N ATOM 442 CA GLU A 29 23.188 15.095 -18.036 1.00 0.00 C ATOM 443 C GLU A 29 21.871 14.615 -17.361 1.00 0.00 C ATOM 444 O GLU A 29 21.936 13.754 -16.457 1.00 0.00 O ATOM 445 CB GLU A 29 23.559 14.305 -19.324 1.00 0.00 C ATOM 446 CG GLU A 29 23.884 12.805 -19.204 1.00 0.00 C ATOM 447 CD GLU A 29 24.094 12.073 -20.527 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.216 12.140 -21.417 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.135 11.396 -20.672 1.00 0.00 O ATOM 450 OXT GLU A 29 20.786 15.104 -17.744 1.00 0.00 O ATOM 0 H GLU A 29 25.212 14.845 -17.468 1.00 0.00 H new ATOM 0 HA GLU A 29 22.920 16.105 -18.346 1.00 0.00 H new ATOM 0 HB2 GLU A 29 22.731 14.409 -20.025 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.422 14.795 -19.775 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.784 12.693 -18.599 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.073 12.317 -18.663 1.00 0.00 H new TER 457 GLU A 29