USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 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 Single : A 6 LYS NZ :NH3+ -112:sc= -1.32! (180deg=-3.02!) USER MOD Single : A 7 HIS : no HD1:sc= -2.16! K(o=-2.2!,f=-1.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.437 USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -2.98! (180deg=-3.62!) USER MOD Single : A 23 GLN : amide:sc= -0.0329 K(o=-0.033,f=-0.89) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.198) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.191 K(o=-0.19,f=-2.5!) USER MOD Single : A 37 TYR OH : rot 165:sc= -1.03 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc=-0.00309 K(o=-0.0031,f=-1.1) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -4.375 -8.388 0.099 1.00 0.00 N ATOM 21 CA GLU A 2 -3.162 -8.219 -0.712 1.00 0.00 C ATOM 22 C GLU A 2 -2.058 -7.670 0.204 1.00 0.00 C ATOM 23 O GLU A 2 -1.027 -8.308 0.415 1.00 0.00 O ATOM 24 CB GLU A 2 -3.417 -7.224 -1.839 1.00 0.00 C ATOM 25 CG GLU A 2 -4.669 -7.527 -2.640 1.00 0.00 C ATOM 26 CD GLU A 2 -4.625 -8.876 -3.319 1.00 0.00 C ATOM 27 OE1 GLU A 2 -3.553 -9.239 -3.844 1.00 0.00 O ATOM 28 OE2 GLU A 2 -5.667 -9.564 -3.339 1.00 0.00 O ATOM 0 HA GLU A 2 -2.869 -9.174 -1.149 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.498 -6.222 -1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.558 -7.219 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.535 -7.488 -1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.808 -6.752 -3.394 1.00 0.00 H new ATOM 35 N ALA A 3 -2.352 -6.524 0.817 1.00 0.00 N ATOM 36 CA ALA A 3 -1.431 -5.898 1.765 1.00 0.00 C ATOM 37 C ALA A 3 -2.193 -5.102 2.821 1.00 0.00 C ATOM 38 O ALA A 3 -3.387 -4.842 2.679 1.00 0.00 O ATOM 39 CB ALA A 3 -0.452 -4.998 1.035 1.00 0.00 C ATOM 0 H ALA A 3 -3.221 -6.010 0.674 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.874 -6.688 2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.227 -4.540 1.754 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.121 -5.588 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.000 -4.219 0.505 1.00 0.00 H new ATOM 45 N ILE A 4 -1.494 -4.751 3.904 1.00 0.00 N ATOM 46 CA ILE A 4 -2.115 -4.012 5.002 1.00 0.00 C ATOM 47 C ILE A 4 -1.216 -2.879 5.520 1.00 0.00 C ATOM 48 O ILE A 4 -0.008 -3.048 5.687 1.00 0.00 O ATOM 49 CB ILE A 4 -2.489 -4.974 6.171 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.810 -5.682 5.857 1.00 0.00 C ATOM 51 CG2 ILE A 4 -2.592 -4.265 7.523 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.697 -7.189 5.805 1.00 0.00 C ATOM 0 H ILE A 4 -0.506 -4.965 4.042 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.023 -3.558 4.606 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.679 -5.699 6.254 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.547 -5.408 6.612 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.186 -5.322 4.899 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.855 -4.989 8.294 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.634 -3.806 7.767 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.361 -3.494 7.472 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.672 -7.619 5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.985 -7.474 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.352 -7.561 6.769 1.00 0.00 H new ATOM 64 N ALA A 5 -1.847 -1.739 5.815 1.00 0.00 N ATOM 65 CA ALA A 5 -1.157 -0.553 6.334 1.00 0.00 C ATOM 66 C ALA A 5 -0.620 -0.756 7.745 1.00 0.00 C ATOM 67 O ALA A 5 -1.366 -1.100 8.659 1.00 0.00 O ATOM 68 CB ALA A 5 -2.094 0.643 6.294 1.00 0.00 C ATOM 0 H ALA A 5 -2.853 -1.611 5.701 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.295 -0.371 5.693 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.578 1.522 6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.405 0.827 5.266 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.971 0.438 6.907 1.00 0.00 H new ATOM 74 N LYS A 6 0.667 -0.466 7.930 1.00 0.00 N ATOM 75 CA LYS A 6 1.289 -0.564 9.249 1.00 0.00 C ATOM 76 C LYS A 6 1.296 0.796 9.967 1.00 0.00 C ATOM 77 O LYS A 6 1.283 0.877 11.193 1.00 0.00 O ATOM 78 CB LYS A 6 2.712 -1.126 9.138 1.00 0.00 C ATOM 79 CG LYS A 6 3.426 -1.344 10.476 1.00 0.00 C ATOM 80 CD LYS A 6 2.478 -1.714 11.615 1.00 0.00 C ATOM 81 CE LYS A 6 1.706 -2.990 11.328 1.00 0.00 C ATOM 82 NZ LYS A 6 0.237 -2.797 11.485 1.00 0.00 N ATOM 0 H LYS A 6 1.297 -0.163 7.187 1.00 0.00 H new ATOM 0 HA LYS A 6 0.692 -1.253 9.847 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.671 -2.076 8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.309 -0.446 8.531 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.168 -2.134 10.359 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.967 -0.436 10.743 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.049 -1.836 12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.776 -0.897 11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.922 -3.325 10.313 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.043 -3.778 12.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.098 -3.338 12.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.033 -1.787 11.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.250 -3.130 10.629 1.00 0.00 H new ATOM 96 N HIS A 7 1.293 1.866 9.161 1.00 0.00 N ATOM 97 CA HIS A 7 1.276 3.242 9.674 1.00 0.00 C ATOM 98 C HIS A 7 0.519 4.159 8.705 1.00 0.00 C ATOM 99 O HIS A 7 -0.068 3.725 7.713 1.00 0.00 O ATOM 100 CB HIS A 7 2.697 3.791 9.903 1.00 0.00 C ATOM 101 CG HIS A 7 3.799 2.777 9.790 1.00 0.00 C ATOM 102 ND1 HIS A 7 4.544 2.351 10.871 1.00 0.00 N ATOM 103 CD2 HIS A 7 4.297 2.125 8.711 1.00 0.00 C ATOM 104 CE1 HIS A 7 5.452 1.482 10.463 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.323 1.328 9.158 1.00 0.00 N ATOM 0 H HIS A 7 1.302 1.803 8.143 1.00 0.00 H new ATOM 0 HA HIS A 7 0.766 3.222 10.637 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.882 4.587 9.182 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.740 4.242 10.894 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.952 2.215 7.692 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.176 0.983 11.090 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.894 0.716 8.575 1.00 0.00 H new ATOM 114 N ASP A 8 0.425 5.418 9.150 1.00 0.00 N ATOM 115 CA ASP A 8 -0.354 6.433 8.430 1.00 0.00 C ATOM 116 C ASP A 8 0.464 7.132 7.346 1.00 0.00 C ATOM 117 O ASP A 8 1.654 7.393 7.525 1.00 0.00 O ATOM 118 CB ASP A 8 -0.880 7.476 9.418 1.00 0.00 C ATOM 119 CG ASP A 8 -1.944 8.375 8.821 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.425 8.071 7.712 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.300 9.381 9.472 1.00 0.00 O ATOM 0 H ASP A 8 0.876 5.757 10.000 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.182 5.919 7.941 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.290 6.967 10.291 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.049 8.089 9.767 1.00 0.00 H new ATOM 126 N PHE A 9 -0.182 7.422 6.211 1.00 0.00 N ATOM 127 CA PHE A 9 0.504 8.102 5.109 1.00 0.00 C ATOM 128 C PHE A 9 -0.412 9.116 4.403 1.00 0.00 C ATOM 129 O PHE A 9 -1.513 8.761 3.990 1.00 0.00 O ATOM 130 CB PHE A 9 0.996 7.104 4.054 1.00 0.00 C ATOM 131 CG PHE A 9 2.012 7.665 3.100 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.366 7.594 3.389 1.00 0.00 C ATOM 133 CD2 PHE A 9 1.614 8.250 1.909 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.303 8.097 2.508 1.00 0.00 C ATOM 135 CE2 PHE A 9 2.547 8.757 1.025 1.00 0.00 C ATOM 136 CZ PHE A 9 3.893 8.680 1.324 1.00 0.00 C ATOM 0 H PHE A 9 -1.162 7.201 6.033 1.00 0.00 H new ATOM 0 HA PHE A 9 1.350 8.621 5.559 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.428 6.241 4.561 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.140 6.744 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.692 7.140 4.313 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.563 8.310 1.669 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.355 8.035 2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.224 9.213 0.101 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.624 9.075 0.634 1.00 0.00 H new ATOM 146 N SER A 10 0.082 10.343 4.191 1.00 0.00 N ATOM 147 CA SER A 10 -0.691 11.375 3.477 1.00 0.00 C ATOM 148 C SER A 10 0.100 11.989 2.307 1.00 0.00 C ATOM 149 O SER A 10 1.220 12.473 2.465 1.00 0.00 O ATOM 150 CB SER A 10 -1.173 12.453 4.451 1.00 0.00 C ATOM 151 OG SER A 10 -2.180 13.264 3.868 1.00 0.00 O ATOM 0 H SER A 10 1.006 10.646 4.500 1.00 0.00 H new ATOM 0 HA SER A 10 -1.564 10.889 3.041 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.561 11.982 5.354 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.331 13.076 4.752 1.00 0.00 H new ATOM 0 HG SER A 10 -2.469 13.942 4.514 1.00 0.00 H new ATOM 157 N ALA A 11 -0.527 11.905 1.119 1.00 0.00 N ATOM 158 CA ALA A 11 0.027 12.379 -0.165 1.00 0.00 C ATOM 159 C ALA A 11 0.431 13.859 -0.186 1.00 0.00 C ATOM 160 O ALA A 11 -0.197 14.700 0.457 1.00 0.00 O ATOM 161 CB ALA A 11 -0.997 12.114 -1.258 1.00 0.00 C ATOM 0 H ALA A 11 -1.456 11.496 1.022 1.00 0.00 H new ATOM 0 HA ALA A 11 0.952 11.826 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.605 12.458 -2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.202 11.045 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.919 12.649 -1.030 1.00 0.00 H new ATOM 167 N THR A 12 1.544 14.142 -0.875 1.00 0.00 N ATOM 168 CA THR A 12 2.094 15.500 -0.977 1.00 0.00 C ATOM 169 C THR A 12 2.237 15.971 -2.448 1.00 0.00 C ATOM 170 O THR A 12 2.414 17.158 -2.715 1.00 0.00 O ATOM 171 CB THR A 12 3.474 15.547 -0.315 1.00 0.00 C ATOM 172 OG1 THR A 12 4.290 14.487 -0.776 1.00 0.00 O ATOM 173 CG2 THR A 12 3.413 15.456 1.194 1.00 0.00 C ATOM 0 H THR A 12 2.087 13.439 -1.376 1.00 0.00 H new ATOM 0 HA THR A 12 1.395 16.167 -0.473 1.00 0.00 H new ATOM 0 HB THR A 12 3.894 16.514 -0.591 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.167 14.537 -0.342 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.423 15.495 1.602 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.831 16.290 1.586 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.941 14.517 1.483 1.00 0.00 H new ATOM 181 N ALA A 13 2.210 15.007 -3.380 1.00 0.00 N ATOM 182 CA ALA A 13 2.389 15.246 -4.826 1.00 0.00 C ATOM 183 C ALA A 13 1.917 14.004 -5.619 1.00 0.00 C ATOM 184 O ALA A 13 1.016 13.284 -5.188 1.00 0.00 O ATOM 185 CB ALA A 13 3.838 15.594 -5.156 1.00 0.00 C ATOM 0 H ALA A 13 2.061 14.024 -3.151 1.00 0.00 H new ATOM 0 HA ALA A 13 1.781 16.102 -5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.936 15.764 -6.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.127 16.496 -4.617 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.487 14.770 -4.858 1.00 0.00 H new ATOM 191 N ASP A 14 2.574 13.788 -6.791 1.00 0.00 N ATOM 192 CA ASP A 14 2.256 12.666 -7.712 1.00 0.00 C ATOM 193 C ASP A 14 1.348 11.618 -7.069 1.00 0.00 C ATOM 194 O ASP A 14 1.791 10.751 -6.315 1.00 0.00 O ATOM 195 CB ASP A 14 3.518 12.063 -8.353 1.00 0.00 C ATOM 196 CG ASP A 14 4.668 11.943 -7.372 1.00 0.00 C ATOM 197 OD1 ASP A 14 4.428 11.504 -6.228 1.00 0.00 O ATOM 198 OD2 ASP A 14 5.808 12.289 -7.747 1.00 0.00 O ATOM 0 H ASP A 14 3.334 14.383 -7.121 1.00 0.00 H new ATOM 0 HA ASP A 14 1.677 13.090 -8.532 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.282 11.077 -8.754 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.826 12.684 -9.194 1.00 0.00 H new ATOM 203 N ASP A 15 0.045 11.795 -7.347 1.00 0.00 N ATOM 204 CA ASP A 15 -1.043 10.957 -6.823 1.00 0.00 C ATOM 205 C ASP A 15 -0.603 9.845 -5.883 1.00 0.00 C ATOM 206 O ASP A 15 -0.420 8.693 -6.281 1.00 0.00 O ATOM 207 CB ASP A 15 -1.982 10.368 -7.887 1.00 0.00 C ATOM 208 CG ASP A 15 -1.283 10.107 -9.209 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.219 9.453 -9.201 1.00 0.00 O ATOM 210 OD2 ASP A 15 -1.803 10.555 -10.254 1.00 0.00 O ATOM 0 H ASP A 15 -0.287 12.542 -7.957 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.606 11.689 -6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.406 9.435 -7.515 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.814 11.053 -8.050 1.00 0.00 H new ATOM 215 N GLU A 16 -0.511 10.218 -4.620 1.00 0.00 N ATOM 216 CA GLU A 16 -0.171 9.303 -3.545 1.00 0.00 C ATOM 217 C GLU A 16 -1.445 8.818 -2.856 1.00 0.00 C ATOM 218 O GLU A 16 -2.518 9.392 -3.042 1.00 0.00 O ATOM 219 CB GLU A 16 0.730 9.996 -2.525 1.00 0.00 C ATOM 220 CG GLU A 16 2.207 9.729 -2.752 1.00 0.00 C ATOM 221 CD GLU A 16 3.036 10.998 -2.763 1.00 0.00 C ATOM 222 OE1 GLU A 16 2.948 11.774 -1.789 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.773 11.216 -3.747 1.00 0.00 O ATOM 0 H GLU A 16 -0.672 11.176 -4.308 1.00 0.00 H new ATOM 0 HA GLU A 16 0.361 8.450 -3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.552 11.071 -2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.457 9.663 -1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.576 9.065 -1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.336 9.207 -3.700 1.00 0.00 H new ATOM 230 N LEU A 17 -1.317 7.772 -2.049 1.00 0.00 N ATOM 231 CA LEU A 17 -2.478 7.228 -1.349 1.00 0.00 C ATOM 232 C LEU A 17 -2.312 7.273 0.163 1.00 0.00 C ATOM 233 O LEU A 17 -1.248 6.962 0.698 1.00 0.00 O ATOM 234 CB LEU A 17 -2.744 5.790 -1.800 1.00 0.00 C ATOM 235 CG LEU A 17 -4.220 5.440 -1.991 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.821 6.252 -3.127 1.00 0.00 C ATOM 237 CD2 LEU A 17 -4.383 3.952 -2.251 1.00 0.00 C ATOM 0 H LEU A 17 -0.438 7.289 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.331 7.856 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.219 5.616 -2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.316 5.109 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.755 5.690 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.872 5.988 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.737 7.315 -2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.285 6.036 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.440 3.720 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.834 3.678 -3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.992 3.390 -1.403 1.00 0.00 H new ATOM 249 N SER A 18 -3.375 7.687 0.843 1.00 0.00 N ATOM 250 CA SER A 18 -3.350 7.779 2.297 1.00 0.00 C ATOM 251 C SER A 18 -3.850 6.490 2.942 1.00 0.00 C ATOM 252 O SER A 18 -4.672 5.782 2.361 1.00 0.00 O ATOM 253 CB SER A 18 -4.213 8.942 2.793 1.00 0.00 C ATOM 254 OG SER A 18 -3.697 10.186 2.358 1.00 0.00 O ATOM 0 H SER A 18 -4.259 7.962 0.414 1.00 0.00 H new ATOM 0 HA SER A 18 -2.312 7.948 2.584 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.233 8.822 2.429 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.259 8.925 3.882 1.00 0.00 H new ATOM 0 HG SER A 18 -4.269 10.911 2.688 1.00 0.00 H new ATOM 260 N PHE A 19 -3.378 6.190 4.153 1.00 0.00 N ATOM 261 CA PHE A 19 -3.830 4.985 4.852 1.00 0.00 C ATOM 262 C PHE A 19 -3.485 5.015 6.341 1.00 0.00 C ATOM 263 O PHE A 19 -2.625 5.776 6.776 1.00 0.00 O ATOM 264 CB PHE A 19 -3.276 3.722 4.184 1.00 0.00 C ATOM 265 CG PHE A 19 -1.802 3.760 3.887 1.00 0.00 C ATOM 266 CD1 PHE A 19 -1.340 4.252 2.682 1.00 0.00 C ATOM 267 CD2 PHE A 19 -0.881 3.280 4.804 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.012 4.267 2.402 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.470 3.288 4.524 1.00 0.00 C ATOM 270 CZ PHE A 19 0.917 3.785 3.321 1.00 0.00 C ATOM 0 H PHE A 19 -2.696 6.752 4.663 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.917 4.963 4.778 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.480 2.867 4.829 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.816 3.554 3.252 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.042 4.628 1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.226 2.894 5.752 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.361 4.659 1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.175 2.905 5.247 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.974 3.797 3.099 1.00 0.00 H new ATOM 280 N ARG A 20 -4.212 4.201 7.111 1.00 0.00 N ATOM 281 CA ARG A 20 -4.042 4.142 8.570 1.00 0.00 C ATOM 282 C ARG A 20 -3.708 2.729 9.059 1.00 0.00 C ATOM 283 O ARG A 20 -3.982 1.742 8.379 1.00 0.00 O ATOM 284 CB ARG A 20 -5.328 4.636 9.245 1.00 0.00 C ATOM 285 CG ARG A 20 -5.246 4.727 10.760 1.00 0.00 C ATOM 286 CD ARG A 20 -6.617 4.583 11.397 1.00 0.00 C ATOM 287 NE ARG A 20 -6.549 3.942 12.710 1.00 0.00 N ATOM 288 CZ ARG A 20 -7.088 2.756 12.993 1.00 0.00 C ATOM 289 NH1 ARG A 20 -7.732 2.067 12.058 1.00 0.00 N ATOM 290 NH2 ARG A 20 -6.980 2.256 14.216 1.00 0.00 N ATOM 0 H ARG A 20 -4.927 3.570 6.749 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.201 4.782 8.837 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.578 5.619 8.847 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.145 3.966 8.977 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.584 3.948 11.138 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.809 5.684 11.046 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.075 5.567 11.498 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.261 3.998 10.741 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.058 4.434 13.457 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.817 2.444 11.114 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.141 1.160 12.284 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.485 2.779 14.939 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.392 1.349 14.434 1.00 0.00 H new ATOM 304 N LYS A 21 -3.118 2.651 10.255 1.00 0.00 N ATOM 305 CA LYS A 21 -2.748 1.371 10.865 1.00 0.00 C ATOM 306 C LYS A 21 -3.946 0.426 10.918 1.00 0.00 C ATOM 307 O LYS A 21 -5.030 0.796 11.370 1.00 0.00 O ATOM 308 CB LYS A 21 -2.172 1.579 12.275 1.00 0.00 C ATOM 309 CG LYS A 21 -1.353 2.851 12.437 1.00 0.00 C ATOM 310 CD LYS A 21 -2.167 3.965 13.080 1.00 0.00 C ATOM 311 CE LYS A 21 -1.378 5.262 13.163 1.00 0.00 C ATOM 312 NZ LYS A 21 -1.915 6.293 12.238 1.00 0.00 N ATOM 0 H LYS A 21 -2.885 3.465 10.823 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.977 0.917 10.242 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.994 1.596 12.991 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.546 0.723 12.529 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.474 2.643 13.048 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.993 3.179 11.462 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.078 4.129 12.504 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.473 3.661 14.081 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.406 5.640 14.185 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.332 5.068 12.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.213 7.050 12.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.119 5.859 11.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.790 6.693 12.634 1.00 0.00 H new ATOM 326 N GLY A 22 -3.721 -0.810 10.478 1.00 0.00 N ATOM 327 CA GLY A 22 -4.764 -1.819 10.485 1.00 0.00 C ATOM 328 C GLY A 22 -5.525 -1.888 9.176 1.00 0.00 C ATOM 329 O GLY A 22 -6.330 -2.797 8.975 1.00 0.00 O ATOM 0 H GLY A 22 -2.824 -1.132 10.113 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.320 -2.792 10.693 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.462 -1.607 11.295 1.00 0.00 H new ATOM 333 N GLN A 23 -5.295 -0.926 8.288 1.00 0.00 N ATOM 334 CA GLN A 23 -5.999 -0.876 7.011 1.00 0.00 C ATOM 335 C GLN A 23 -5.473 -1.847 5.955 1.00 0.00 C ATOM 336 O GLN A 23 -4.347 -2.328 6.070 1.00 0.00 O ATOM 337 CB GLN A 23 -5.878 0.520 6.401 1.00 0.00 C ATOM 338 CG GLN A 23 -7.140 0.998 5.708 1.00 0.00 C ATOM 339 CD GLN A 23 -8.185 1.502 6.684 1.00 0.00 C ATOM 340 OE1 GLN A 23 -7.860 2.152 7.679 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.447 1.206 6.404 1.00 0.00 N ATOM 0 H GLN A 23 -4.626 -0.169 8.429 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.025 -1.152 7.255 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.616 1.228 7.187 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.058 0.523 5.683 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.887 1.795 5.009 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.560 0.181 5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.671 0.665 5.569 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.194 1.519 7.024 1.00 0.00 H new ATOM 350 N ILE A 24 -6.281 -2.174 4.951 1.00 0.00 N ATOM 351 CA ILE A 24 -5.859 -3.128 3.928 1.00 0.00 C ATOM 352 C ILE A 24 -5.734 -2.504 2.536 1.00 0.00 C ATOM 353 O ILE A 24 -6.731 -2.198 1.883 1.00 0.00 O ATOM 354 CB ILE A 24 -6.829 -4.324 3.865 1.00 0.00 C ATOM 355 CG1 ILE A 24 -8.255 -3.847 3.584 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.784 -5.109 5.169 1.00 0.00 C ATOM 357 CD1 ILE A 24 -9.084 -4.847 2.809 1.00 0.00 C ATOM 0 H ILE A 24 -7.221 -1.798 4.823 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.866 -3.466 4.225 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.517 -4.977 3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.751 -3.632 4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.213 -2.911 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.474 -5.951 5.111 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.773 -5.479 5.336 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.073 -4.459 5.995 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.083 -4.443 2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.611 -5.044 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.157 -5.776 3.375 1.00 0.00 H new ATOM 369 N LEU A 25 -4.490 -2.326 2.091 1.00 0.00 N ATOM 370 CA LEU A 25 -4.206 -1.746 0.777 1.00 0.00 C ATOM 371 C LEU A 25 -3.984 -2.837 -0.271 1.00 0.00 C ATOM 372 O LEU A 25 -3.457 -3.905 0.041 1.00 0.00 O ATOM 373 CB LEU A 25 -2.958 -0.854 0.844 1.00 0.00 C ATOM 374 CG LEU A 25 -2.770 -0.023 2.121 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.762 1.083 1.871 1.00 0.00 C ATOM 376 CD2 LEU A 25 -4.079 0.571 2.603 1.00 0.00 C ATOM 0 H LEU A 25 -3.658 -2.577 2.625 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.070 -1.148 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.080 -1.488 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.982 -0.171 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.401 -0.689 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.632 1.670 2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.806 0.646 1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.122 1.729 1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.903 1.152 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.491 1.220 1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.785 -0.231 2.818 1.00 0.00 H new ATOM 388 N LYS A 26 -4.365 -2.559 -1.519 1.00 0.00 N ATOM 389 CA LYS A 26 -4.195 -3.523 -2.605 1.00 0.00 C ATOM 390 C LYS A 26 -2.976 -3.195 -3.463 1.00 0.00 C ATOM 391 O LYS A 26 -2.801 -2.064 -3.908 1.00 0.00 O ATOM 392 CB LYS A 26 -5.444 -3.552 -3.492 1.00 0.00 C ATOM 393 CG LYS A 26 -5.626 -4.851 -4.251 1.00 0.00 C ATOM 394 CD LYS A 26 -7.094 -5.179 -4.465 1.00 0.00 C ATOM 395 CE LYS A 26 -7.705 -5.843 -3.240 1.00 0.00 C ATOM 396 NZ LYS A 26 -8.611 -4.919 -2.503 1.00 0.00 N ATOM 0 H LYS A 26 -4.792 -1.677 -1.801 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.043 -4.501 -2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.323 -3.379 -2.871 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.391 -2.730 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.125 -4.781 -5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.149 -5.663 -3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.642 -4.265 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.198 -5.838 -5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.261 -6.729 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.910 -6.180 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.243 -5.470 -1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.045 -4.267 -1.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.178 -4.373 -3.183 1.00 0.00 H new ATOM 410 N ILE A 27 -2.232 -4.243 -3.813 1.00 0.00 N ATOM 411 CA ILE A 27 -1.094 -4.095 -4.719 1.00 0.00 C ATOM 412 C ILE A 27 -1.561 -4.253 -6.167 1.00 0.00 C ATOM 413 O ILE A 27 -2.068 -5.305 -6.552 1.00 0.00 O ATOM 414 CB ILE A 27 0.011 -5.135 -4.430 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.262 -5.252 -2.923 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.295 -4.756 -5.158 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.319 -6.274 -2.565 1.00 0.00 C ATOM 0 H ILE A 27 -2.394 -5.196 -3.487 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.677 -3.101 -4.561 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.323 -6.106 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.563 -4.279 -2.536 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.671 -5.517 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.066 -5.497 -4.946 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.109 -4.723 -6.231 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.630 -3.776 -4.818 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.445 -6.304 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.010 -7.257 -2.921 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.264 -5.999 -3.033 1.00 0.00 H new ATOM 518 N SER A 34 10.873 -1.795 -5.490 1.00 0.00 N ATOM 519 CA SER A 34 11.671 -0.780 -4.786 1.00 0.00 C ATOM 520 C SER A 34 10.942 -0.086 -3.623 1.00 0.00 C ATOM 521 O SER A 34 10.180 -0.719 -2.891 1.00 0.00 O ATOM 522 CB SER A 34 12.174 0.247 -5.807 1.00 0.00 C ATOM 523 OG SER A 34 13.581 0.391 -5.737 1.00 0.00 O ATOM 0 HA SER A 34 12.504 -1.302 -4.316 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.887 -0.064 -6.811 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.698 1.210 -5.623 1.00 0.00 H new ATOM 0 HG SER A 34 13.876 1.050 -6.399 1.00 0.00 H new ATOM 529 N ASN A 35 11.286 1.184 -3.374 1.00 0.00 N ATOM 530 CA ASN A 35 10.748 1.920 -2.236 1.00 0.00 C ATOM 531 C ASN A 35 9.360 2.493 -2.505 1.00 0.00 C ATOM 532 O ASN A 35 8.572 2.647 -1.572 1.00 0.00 O ATOM 533 CB ASN A 35 11.706 3.042 -1.816 1.00 0.00 C ATOM 534 CG ASN A 35 13.027 2.514 -1.289 1.00 0.00 C ATOM 535 OD1 ASN A 35 13.553 1.518 -1.786 1.00 0.00 O ATOM 536 ND2 ASN A 35 13.570 3.181 -0.276 1.00 0.00 N ATOM 0 H ASN A 35 11.936 1.719 -3.950 1.00 0.00 H new ATOM 0 HA ASN A 35 10.648 1.202 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.894 3.693 -2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.231 3.652 -1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.458 2.872 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.099 4.002 0.105 1.00 0.00 H new ATOM 543 N TRP A 36 9.037 2.800 -3.759 1.00 0.00 N ATOM 544 CA TRP A 36 7.713 3.336 -4.076 1.00 0.00 C ATOM 545 C TRP A 36 6.901 2.298 -4.856 1.00 0.00 C ATOM 546 O TRP A 36 7.410 1.715 -5.813 1.00 0.00 O ATOM 547 CB TRP A 36 7.848 4.626 -4.893 1.00 0.00 C ATOM 548 CG TRP A 36 7.057 5.774 -4.344 1.00 0.00 C ATOM 549 CD1 TRP A 36 5.736 5.771 -3.997 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.535 7.099 -4.085 1.00 0.00 C ATOM 551 NE1 TRP A 36 5.365 7.013 -3.539 1.00 0.00 N ATOM 552 CE2 TRP A 36 6.452 7.845 -3.583 1.00 0.00 C ATOM 553 CE3 TRP A 36 8.776 7.729 -4.230 1.00 0.00 C ATOM 554 CZ2 TRP A 36 6.572 9.186 -3.225 1.00 0.00 C ATOM 555 CZ3 TRP A 36 8.893 9.060 -3.874 1.00 0.00 C ATOM 556 CH2 TRP A 36 7.798 9.775 -3.376 1.00 0.00 C ATOM 0 H TRP A 36 9.659 2.690 -4.560 1.00 0.00 H new ATOM 0 HA TRP A 36 7.192 3.564 -3.146 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.900 4.909 -4.937 1.00 0.00 H new ATOM 0 HB3 TRP A 36 7.527 4.432 -5.917 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.079 4.917 -4.072 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.432 7.273 -3.219 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.627 7.185 -4.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 5.728 9.741 -2.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 9.846 9.556 -3.982 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.923 10.813 -3.105 1.00 0.00 H new ATOM 567 N TYR A 37 5.653 2.050 -4.457 1.00 0.00 N ATOM 568 CA TYR A 37 4.811 1.069 -5.144 1.00 0.00 C ATOM 569 C TYR A 37 3.392 1.615 -5.329 1.00 0.00 C ATOM 570 O TYR A 37 3.028 2.625 -4.726 1.00 0.00 O ATOM 571 CB TYR A 37 4.842 -0.279 -4.390 1.00 0.00 C ATOM 572 CG TYR A 37 3.584 -0.650 -3.625 1.00 0.00 C ATOM 573 CD1 TYR A 37 3.168 0.077 -2.521 1.00 0.00 C ATOM 574 CD2 TYR A 37 2.829 -1.754 -4.000 1.00 0.00 C ATOM 575 CE1 TYR A 37 2.027 -0.284 -1.821 1.00 0.00 C ATOM 576 CE2 TYR A 37 1.690 -2.112 -3.305 1.00 0.00 C ATOM 577 CZ TYR A 37 1.297 -1.376 -2.214 1.00 0.00 C ATOM 578 OH TYR A 37 0.166 -1.734 -1.511 1.00 0.00 O ATOM 0 H TYR A 37 5.204 2.512 -3.666 1.00 0.00 H new ATOM 0 HA TYR A 37 5.207 0.885 -6.143 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.050 -1.070 -5.111 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.676 -0.260 -3.689 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.740 0.936 -2.202 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.138 -2.343 -4.851 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.713 0.295 -0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.111 -2.968 -3.619 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.363 -2.365 -2.042 1.00 0.00 H new ATOM 588 N ARG A 38 2.602 0.970 -6.189 1.00 0.00 N ATOM 589 CA ARG A 38 1.238 1.435 -6.457 1.00 0.00 C ATOM 590 C ARG A 38 0.191 0.578 -5.753 1.00 0.00 C ATOM 591 O ARG A 38 0.240 -0.653 -5.770 1.00 0.00 O ATOM 592 CB ARG A 38 0.950 1.458 -7.965 1.00 0.00 C ATOM 593 CG ARG A 38 1.169 2.806 -8.624 1.00 0.00 C ATOM 594 CD ARG A 38 -0.121 3.346 -9.219 1.00 0.00 C ATOM 595 NE ARG A 38 -0.350 2.856 -10.578 1.00 0.00 N ATOM 596 CZ ARG A 38 -0.524 3.647 -11.637 1.00 0.00 C ATOM 597 NH1 ARG A 38 -0.486 4.967 -11.505 1.00 0.00 N ATOM 598 NH2 ARG A 38 -0.738 3.115 -12.834 1.00 0.00 N ATOM 0 H ARG A 38 2.877 0.135 -6.706 1.00 0.00 H new ATOM 0 HA ARG A 38 1.172 2.448 -6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.585 0.720 -8.455 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.082 1.150 -8.130 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.558 3.513 -7.891 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.922 2.713 -9.407 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.960 3.059 -8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.087 4.435 -9.228 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.378 1.847 -10.725 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.323 5.383 -10.588 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.620 5.565 -12.320 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.769 2.101 -12.943 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.871 3.720 -13.644 1.00 0.00 H new ATOM 612 N ALA A 39 -0.738 1.277 -5.100 1.00 0.00 N ATOM 613 CA ALA A 39 -1.798 0.618 -4.346 1.00 0.00 C ATOM 614 C ALA A 39 -3.180 1.173 -4.679 1.00 0.00 C ATOM 615 O ALA A 39 -3.309 2.256 -5.247 1.00 0.00 O ATOM 616 CB ALA A 39 -1.529 0.749 -2.855 1.00 0.00 C ATOM 0 H ALA A 39 -0.776 2.296 -5.080 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.796 -0.434 -4.632 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.324 0.255 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.574 0.282 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.496 1.804 -2.583 1.00 0.00 H new ATOM 622 N GLU A 40 -4.210 0.416 -4.303 1.00 0.00 N ATOM 623 CA GLU A 40 -5.598 0.807 -4.538 1.00 0.00 C ATOM 624 C GLU A 40 -6.403 0.699 -3.244 1.00 0.00 C ATOM 625 O GLU A 40 -6.281 -0.287 -2.517 1.00 0.00 O ATOM 626 CB GLU A 40 -6.243 -0.101 -5.586 1.00 0.00 C ATOM 627 CG GLU A 40 -7.271 0.609 -6.455 1.00 0.00 C ATOM 628 CD GLU A 40 -8.509 -0.232 -6.702 1.00 0.00 C ATOM 629 OE1 GLU A 40 -9.023 -0.832 -5.735 1.00 0.00 O ATOM 630 OE2 GLU A 40 -8.964 -0.291 -7.864 1.00 0.00 O ATOM 0 H GLU A 40 -4.106 -0.481 -3.829 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.599 1.837 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.463 -0.516 -6.225 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.722 -0.940 -5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.562 1.544 -5.976 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.816 0.868 -7.411 1.00 0.00 H new ATOM 637 N LEU A 41 -7.230 1.703 -2.957 1.00 0.00 N ATOM 638 CA LEU A 41 -8.057 1.714 -1.754 1.00 0.00 C ATOM 639 C LEU A 41 -9.426 2.326 -2.058 1.00 0.00 C ATOM 640 O LEU A 41 -9.527 3.353 -2.729 1.00 0.00 O ATOM 641 CB LEU A 41 -7.366 2.519 -0.651 1.00 0.00 C ATOM 642 CG LEU A 41 -7.126 1.773 0.656 1.00 0.00 C ATOM 643 CD1 LEU A 41 -6.283 0.539 0.409 1.00 0.00 C ATOM 644 CD2 LEU A 41 -6.458 2.690 1.676 1.00 0.00 C ATOM 0 H LEU A 41 -7.345 2.526 -3.548 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.195 0.687 -1.416 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.406 2.871 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.968 3.403 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.087 1.456 1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.119 0.016 1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.800 -0.121 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.323 0.833 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.293 2.143 2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.502 3.035 1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.101 3.548 1.870 1.00 0.00 H new ATOM 656 N ASP A 42 -10.472 1.598 -1.673 1.00 0.00 N ATOM 657 CA ASP A 42 -11.856 1.990 -1.950 1.00 0.00 C ATOM 658 C ASP A 42 -12.059 2.428 -3.404 1.00 0.00 C ATOM 659 O ASP A 42 -12.860 3.321 -3.685 1.00 0.00 O ATOM 660 CB ASP A 42 -12.312 3.093 -0.992 1.00 0.00 C ATOM 661 CG ASP A 42 -11.497 4.363 -1.124 1.00 0.00 C ATOM 662 OD1 ASP A 42 -11.834 5.196 -1.991 1.00 0.00 O ATOM 663 OD2 ASP A 42 -10.525 4.525 -0.359 1.00 0.00 O ATOM 0 H ASP A 42 -10.386 0.720 -1.161 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.472 1.105 -1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -13.361 3.320 -1.180 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.243 2.728 0.033 1.00 0.00 H new ATOM 668 N GLY A 43 -11.349 1.781 -4.325 1.00 0.00 N ATOM 669 CA GLY A 43 -11.484 2.104 -5.739 1.00 0.00 C ATOM 670 C GLY A 43 -10.574 3.230 -6.200 1.00 0.00 C ATOM 671 O GLY A 43 -10.782 3.797 -7.273 1.00 0.00 O ATOM 0 H GLY A 43 -10.681 1.038 -4.119 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.270 1.212 -6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.519 2.379 -5.942 1.00 0.00 H new ATOM 675 N LYS A 44 -9.600 3.593 -5.374 1.00 0.00 N ATOM 676 CA LYS A 44 -8.680 4.681 -5.696 1.00 0.00 C ATOM 677 C LYS A 44 -7.245 4.161 -5.715 1.00 0.00 C ATOM 678 O LYS A 44 -6.845 3.416 -4.826 1.00 0.00 O ATOM 679 CB LYS A 44 -8.806 5.785 -4.645 1.00 0.00 C ATOM 680 CG LYS A 44 -8.594 7.186 -5.202 1.00 0.00 C ATOM 681 CD LYS A 44 -7.678 8.009 -4.309 1.00 0.00 C ATOM 682 CE LYS A 44 -7.541 9.436 -4.815 1.00 0.00 C ATOM 683 NZ LYS A 44 -6.519 9.547 -5.892 1.00 0.00 N ATOM 0 H LYS A 44 -9.425 3.149 -4.473 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.930 5.080 -6.679 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.795 5.730 -4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.080 5.605 -3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.165 7.120 -6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.556 7.689 -5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.072 8.019 -3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.694 7.541 -4.265 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.504 9.782 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.268 10.090 -3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.456 10.535 -6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.595 9.241 -5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.792 8.942 -6.693 1.00 0.00 H new ATOM 697 N GLU A 45 -6.453 4.611 -6.683 1.00 0.00 N ATOM 698 CA GLU A 45 -5.049 4.209 -6.771 1.00 0.00 C ATOM 699 C GLU A 45 -4.134 5.358 -6.361 1.00 0.00 C ATOM 700 O GLU A 45 -4.606 6.451 -6.048 1.00 0.00 O ATOM 701 CB GLU A 45 -4.707 3.732 -8.188 1.00 0.00 C ATOM 702 CG GLU A 45 -5.226 4.659 -9.282 1.00 0.00 C ATOM 703 CD GLU A 45 -5.775 3.910 -10.481 1.00 0.00 C ATOM 704 OE1 GLU A 45 -6.079 2.706 -10.343 1.00 0.00 O ATOM 705 OE2 GLU A 45 -5.905 4.530 -11.557 1.00 0.00 O ATOM 0 H GLU A 45 -6.756 5.252 -7.416 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.891 3.379 -6.083 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.625 3.642 -8.282 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.124 2.736 -8.338 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.008 5.297 -8.870 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.419 5.315 -9.608 1.00 0.00 H new ATOM 712 N GLY A 46 -2.842 5.058 -6.204 1.00 0.00 N ATOM 713 CA GLY A 46 -1.896 6.049 -5.722 1.00 0.00 C ATOM 714 C GLY A 46 -0.509 5.472 -5.450 1.00 0.00 C ATOM 715 O GLY A 46 -0.231 4.320 -5.778 1.00 0.00 O ATOM 0 H GLY A 46 -2.437 4.144 -6.403 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.812 6.850 -6.457 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.283 6.496 -4.806 1.00 0.00 H new ATOM 719 N LEU A 47 0.388 6.324 -4.962 1.00 0.00 N ATOM 720 CA LEU A 47 1.781 5.939 -4.692 1.00 0.00 C ATOM 721 C LEU A 47 2.055 6.004 -3.186 1.00 0.00 C ATOM 722 O LEU A 47 1.650 6.961 -2.525 1.00 0.00 O ATOM 723 CB LEU A 47 2.744 6.899 -5.387 1.00 0.00 C ATOM 724 CG LEU A 47 2.395 7.236 -6.837 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.234 8.407 -7.325 1.00 0.00 C ATOM 726 CD2 LEU A 47 2.599 6.021 -7.731 1.00 0.00 C ATOM 0 H LEU A 47 0.177 7.297 -4.742 1.00 0.00 H new ATOM 0 HA LEU A 47 1.931 4.926 -5.066 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.783 7.826 -4.815 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.744 6.466 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 47 1.344 7.522 -6.883 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.974 8.635 -8.359 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.039 9.279 -6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.291 8.147 -7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.346 6.279 -8.759 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.641 5.704 -7.682 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.957 5.208 -7.392 1.00 0.00 H new ATOM 738 N ILE A 48 2.744 4.991 -2.640 1.00 0.00 N ATOM 739 CA ILE A 48 3.081 4.948 -1.212 1.00 0.00 C ATOM 740 C ILE A 48 4.395 4.182 -0.991 1.00 0.00 C ATOM 741 O ILE A 48 4.912 3.565 -1.922 1.00 0.00 O ATOM 742 CB ILE A 48 1.951 4.310 -0.376 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.764 2.838 -0.737 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.652 5.079 -0.561 1.00 0.00 C ATOM 745 CD1 ILE A 48 2.308 1.898 0.313 1.00 0.00 C ATOM 0 H ILE A 48 3.080 4.187 -3.171 1.00 0.00 H new ATOM 0 HA ILE A 48 3.205 5.978 -0.877 1.00 0.00 H new ATOM 0 HB ILE A 48 2.237 4.363 0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.702 2.637 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.258 2.637 -1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.134 4.615 0.036 1.00 0.00 H new ATOM 0 HG22 ILE A 48 0.791 6.111 -0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.366 5.063 -1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.145 0.867 -0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 48 3.376 2.074 0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.796 2.074 1.259 1.00 0.00 H new ATOM 757 N PRO A 49 4.964 4.209 0.236 1.00 0.00 N ATOM 758 CA PRO A 49 6.222 3.513 0.533 1.00 0.00 C ATOM 759 C PRO A 49 6.016 2.027 0.835 1.00 0.00 C ATOM 760 O PRO A 49 5.196 1.658 1.674 1.00 0.00 O ATOM 761 CB PRO A 49 6.745 4.257 1.756 1.00 0.00 C ATOM 762 CG PRO A 49 5.523 4.735 2.461 1.00 0.00 C ATOM 763 CD PRO A 49 4.445 4.920 1.420 1.00 0.00 C ATOM 0 HA PRO A 49 6.910 3.522 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.339 3.602 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.387 5.090 1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 49 5.208 4.014 3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.721 5.673 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.495 4.502 1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.272 5.975 1.208 1.00 0.00 H new ATOM 771 N SER A 50 6.755 1.183 0.124 1.00 0.00 N ATOM 772 CA SER A 50 6.658 -0.272 0.269 1.00 0.00 C ATOM 773 C SER A 50 6.882 -0.789 1.696 1.00 0.00 C ATOM 774 O SER A 50 6.272 -1.772 2.119 1.00 0.00 O ATOM 775 CB SER A 50 7.663 -0.969 -0.647 1.00 0.00 C ATOM 776 OG SER A 50 7.107 -2.138 -1.224 1.00 0.00 O ATOM 0 H SER A 50 7.439 1.484 -0.570 1.00 0.00 H new ATOM 0 HA SER A 50 5.630 -0.508 -0.005 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.975 -0.285 -1.436 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.556 -1.230 -0.079 1.00 0.00 H new ATOM 0 HG SER A 50 7.771 -2.563 -1.806 1.00 0.00 H new ATOM 782 N ASN A 51 7.691 -0.053 2.453 1.00 0.00 N ATOM 783 CA ASN A 51 7.965 -0.388 3.853 1.00 0.00 C ATOM 784 C ASN A 51 6.730 -0.147 4.731 1.00 0.00 C ATOM 785 O ASN A 51 6.701 -0.535 5.899 1.00 0.00 O ATOM 786 CB ASN A 51 9.141 0.460 4.349 1.00 0.00 C ATOM 787 CG ASN A 51 10.470 0.008 3.772 1.00 0.00 C ATOM 788 OD1 ASN A 51 10.547 -1.006 3.079 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.526 0.762 4.060 1.00 0.00 N ATOM 0 H ASN A 51 8.172 0.783 2.121 1.00 0.00 H new ATOM 0 HA ASN A 51 8.218 -1.446 3.920 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.970 1.503 4.083 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.186 0.411 5.437 1.00 0.00 H new ATOM 0 HD21 ASN A 51 12.447 0.508 3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 51 11.416 1.595 4.639 1.00 0.00 H new ATOM 796 N TYR A 52 5.705 0.472 4.148 1.00 0.00 N ATOM 797 CA TYR A 52 4.470 0.758 4.875 1.00 0.00 C ATOM 798 C TYR A 52 3.384 -0.289 4.610 1.00 0.00 C ATOM 799 O TYR A 52 2.257 -0.146 5.090 1.00 0.00 O ATOM 800 CB TYR A 52 3.943 2.134 4.465 1.00 0.00 C ATOM 801 CG TYR A 52 4.663 3.295 5.118 1.00 0.00 C ATOM 802 CD1 TYR A 52 6.034 3.256 5.355 1.00 0.00 C ATOM 803 CD2 TYR A 52 3.971 4.444 5.479 1.00 0.00 C ATOM 804 CE1 TYR A 52 6.690 4.324 5.939 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.619 5.516 6.064 1.00 0.00 C ATOM 806 CZ TYR A 52 5.978 5.452 6.290 1.00 0.00 C ATOM 807 OH TYR A 52 6.627 6.519 6.872 1.00 0.00 O ATOM 0 H TYR A 52 5.705 0.784 3.177 1.00 0.00 H new ATOM 0 HA TYR A 52 4.706 0.735 5.939 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.024 2.234 3.383 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.883 2.193 4.712 1.00 0.00 H new ATOM 0 HD1 TYR A 52 6.595 2.376 5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.908 4.501 5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.754 4.275 6.119 1.00 0.00 H new ATOM 0 HE2 TYR A 52 4.064 6.399 6.343 1.00 0.00 H new ATOM 0 HH TYR A 52 5.982 7.233 7.056 1.00 0.00 H new ATOM 817 N ILE A 53 3.701 -1.321 3.825 1.00 0.00 N ATOM 818 CA ILE A 53 2.713 -2.347 3.490 1.00 0.00 C ATOM 819 C ILE A 53 3.135 -3.737 3.984 1.00 0.00 C ATOM 820 O ILE A 53 4.165 -4.273 3.576 1.00 0.00 O ATOM 821 CB ILE A 53 2.435 -2.339 1.954 1.00 0.00 C ATOM 822 CG1 ILE A 53 1.101 -1.645 1.674 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.441 -3.729 1.318 1.00 0.00 C ATOM 824 CD1 ILE A 53 1.033 -0.237 2.212 1.00 0.00 C ATOM 0 H ILE A 53 4.623 -1.467 3.414 1.00 0.00 H new ATOM 0 HA ILE A 53 1.786 -2.107 4.010 1.00 0.00 H new ATOM 0 HB ILE A 53 3.257 -1.790 1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.930 -1.623 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.295 -2.233 2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.241 -3.641 0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.416 -4.193 1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.671 -4.345 1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.060 0.195 1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.172 -0.253 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.817 0.366 1.754 1.00 0.00 H new ATOM 836 N GLU A 54 2.309 -4.316 4.860 1.00 0.00 N ATOM 837 CA GLU A 54 2.563 -5.649 5.407 1.00 0.00 C ATOM 838 C GLU A 54 2.030 -6.724 4.462 1.00 0.00 C ATOM 839 O GLU A 54 1.243 -6.431 3.562 1.00 0.00 O ATOM 840 CB GLU A 54 1.914 -5.796 6.787 1.00 0.00 C ATOM 841 CG GLU A 54 2.851 -6.362 7.843 1.00 0.00 C ATOM 842 CD GLU A 54 2.697 -5.676 9.186 1.00 0.00 C ATOM 843 OE1 GLU A 54 1.544 -5.504 9.637 1.00 0.00 O ATOM 844 OE2 GLU A 54 3.728 -5.310 9.789 1.00 0.00 O ATOM 0 H GLU A 54 1.455 -3.879 5.206 1.00 0.00 H new ATOM 0 HA GLU A 54 3.641 -5.776 5.512 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.555 -4.821 7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.042 -6.444 6.702 1.00 0.00 H new ATOM 0 HG2 GLU A 54 2.659 -7.429 7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.881 -6.259 7.502 1.00 0.00 H new