USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 180:sc= -1.3! USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -106:sc= -1.31! USER MOD Single : A 15 SER OG : rot 180:sc= -0.0763 USER MOD Single : A 17 GLN : amide:sc= -0.417 K(o=-0.42,f=-1.6) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -80:sc= -1.7! USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 21.009 -1.866 -16.942 1.00 0.00 C HETATM 2 O ACE A 1 21.178 -2.669 -16.047 1.00 0.00 O HETATM 3 CH3 ACE A 1 19.742 -1.886 -17.799 1.00 0.00 C HETATM 0 H1 ACE A 1 19.220 -0.934 -17.699 1.00 0.00 H new HETATM 0 H2 ACE A 1 20.012 -2.044 -18.843 1.00 0.00 H new HETATM 0 H3 ACE A 1 19.091 -2.694 -17.466 1.00 0.00 H new ATOM 7 N ARG A 2 21.902 -0.953 -17.210 1.00 0.00 N ATOM 8 CA ARG A 2 23.157 -0.881 -16.410 1.00 0.00 C ATOM 9 C ARG A 2 23.274 0.503 -15.770 1.00 0.00 C ATOM 10 O ARG A 2 23.961 1.373 -16.268 1.00 0.00 O ATOM 11 CB ARG A 2 24.359 -1.127 -17.322 1.00 0.00 C ATOM 12 CG ARG A 2 24.168 -2.446 -18.074 1.00 0.00 C ATOM 13 CD ARG A 2 25.095 -2.482 -19.290 1.00 0.00 C ATOM 14 NE ARG A 2 26.070 -3.598 -19.138 1.00 0.00 N ATOM 15 CZ ARG A 2 27.063 -3.485 -18.299 1.00 0.00 C ATOM 16 NH1 ARG A 2 28.122 -2.798 -18.631 1.00 0.00 N ATOM 17 NH2 ARG A 2 26.999 -4.060 -17.129 1.00 0.00 N ATOM 0 H ARG A 2 21.817 -0.254 -17.948 1.00 0.00 H new ATOM 0 HA ARG A 2 23.135 -1.641 -15.629 1.00 0.00 H new ATOM 0 HB2 ARG A 2 24.466 -0.305 -18.030 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.275 -1.162 -16.732 1.00 0.00 H new ATOM 0 HG2 ARG A 2 24.384 -3.287 -17.415 1.00 0.00 H new ATOM 0 HG3 ARG A 2 23.130 -2.548 -18.392 1.00 0.00 H new ATOM 0 HD2 ARG A 2 24.512 -2.616 -20.201 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.624 -1.534 -19.386 1.00 0.00 H new ATOM 0 HE ARG A 2 25.962 -4.449 -19.689 1.00 0.00 H new ATOM 0 HH11 ARG A 2 28.173 -2.350 -19.546 1.00 0.00 H new ATOM 0 HH12 ARG A 2 28.899 -2.709 -17.976 1.00 0.00 H new ATOM 0 HH21 ARG A 2 26.172 -4.598 -16.870 1.00 0.00 H new ATOM 0 HH22 ARG A 2 27.776 -3.971 -16.474 1.00 0.00 H new ATOM 31 N TYR A 3 22.608 0.711 -14.669 1.00 0.00 N ATOM 32 CA TYR A 3 22.677 2.036 -13.991 1.00 0.00 C ATOM 33 C TYR A 3 22.374 1.856 -12.502 1.00 0.00 C ATOM 34 O TYR A 3 21.284 2.144 -12.050 1.00 0.00 O ATOM 35 CB TYR A 3 21.654 3.000 -14.608 1.00 0.00 C ATOM 36 CG TYR A 3 20.564 2.224 -15.312 1.00 0.00 C ATOM 37 CD1 TYR A 3 19.545 1.616 -14.570 1.00 0.00 C ATOM 38 CD2 TYR A 3 20.574 2.113 -16.708 1.00 0.00 C ATOM 39 CE1 TYR A 3 18.536 0.897 -15.223 1.00 0.00 C ATOM 40 CE2 TYR A 3 19.566 1.394 -17.361 1.00 0.00 C ATOM 41 CZ TYR A 3 18.546 0.786 -16.619 1.00 0.00 C ATOM 42 OH TYR A 3 17.552 0.078 -17.263 1.00 0.00 O ATOM 0 H TYR A 3 22.017 0.019 -14.208 1.00 0.00 H new ATOM 0 HA TYR A 3 23.676 2.452 -14.118 1.00 0.00 H new ATOM 0 HB2 TYR A 3 21.219 3.627 -13.830 1.00 0.00 H new ATOM 0 HB3 TYR A 3 22.150 3.666 -15.314 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.537 1.701 -13.493 1.00 0.00 H new ATOM 0 HD2 TYR A 3 21.360 2.582 -17.281 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.750 0.428 -14.650 1.00 0.00 H new ATOM 0 HE2 TYR A 3 19.575 1.308 -18.438 1.00 0.00 H new ATOM 0 HH TYR A 3 17.708 0.101 -18.230 1.00 0.00 H new ATOM 52 N PRO A 4 23.357 1.379 -11.789 1.00 0.00 N ATOM 53 CA PRO A 4 23.327 1.104 -10.316 1.00 0.00 C ATOM 54 C PRO A 4 23.684 2.369 -9.531 1.00 0.00 C ATOM 55 O PRO A 4 22.929 2.827 -8.696 1.00 0.00 O ATOM 56 CB PRO A 4 24.375 0.025 -10.084 1.00 0.00 C ATOM 57 CG PRO A 4 25.366 0.133 -11.226 1.00 0.00 C ATOM 58 CD PRO A 4 24.721 1.007 -12.303 1.00 0.00 C ATOM 0 HA PRO A 4 22.338 0.788 -9.983 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.872 0.167 -9.124 1.00 0.00 H new ATOM 0 HB3 PRO A 4 23.916 -0.963 -10.061 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.302 0.573 -10.883 1.00 0.00 H new ATOM 0 HG3 PRO A 4 25.605 -0.854 -11.623 1.00 0.00 H new ATOM 0 HD2 PRO A 4 25.321 1.897 -12.491 1.00 0.00 H new ATOM 0 HD3 PRO A 4 24.646 0.468 -13.247 1.00 0.00 H new ATOM 66 N TYR A 5 24.831 2.936 -9.790 1.00 0.00 N ATOM 67 CA TYR A 5 25.236 4.169 -9.057 1.00 0.00 C ATOM 68 C TYR A 5 24.124 5.214 -9.168 1.00 0.00 C ATOM 69 O TYR A 5 24.018 6.114 -8.358 1.00 0.00 O ATOM 70 CB TYR A 5 26.524 4.725 -9.667 1.00 0.00 C ATOM 71 CG TYR A 5 27.691 4.369 -8.781 1.00 0.00 C ATOM 72 CD1 TYR A 5 27.878 3.044 -8.367 1.00 0.00 C ATOM 73 CD2 TYR A 5 28.585 5.363 -8.370 1.00 0.00 C ATOM 74 CE1 TYR A 5 28.961 2.715 -7.543 1.00 0.00 C ATOM 75 CE2 TYR A 5 29.667 5.035 -7.546 1.00 0.00 C ATOM 76 CZ TYR A 5 29.855 3.710 -7.132 1.00 0.00 C ATOM 77 OH TYR A 5 30.922 3.386 -6.319 1.00 0.00 O ATOM 0 H TYR A 5 25.505 2.599 -10.477 1.00 0.00 H new ATOM 0 HA TYR A 5 25.407 3.930 -8.007 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.673 4.315 -10.666 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.451 5.807 -9.774 1.00 0.00 H new ATOM 0 HD1 TYR A 5 27.187 2.277 -8.683 1.00 0.00 H new ATOM 0 HD2 TYR A 5 28.440 6.385 -8.689 1.00 0.00 H new ATOM 0 HE1 TYR A 5 29.106 1.693 -7.225 1.00 0.00 H new ATOM 0 HE2 TYR A 5 30.357 5.803 -7.229 1.00 0.00 H new ATOM 0 HH TYR A 5 31.445 4.193 -6.128 1.00 0.00 H new ATOM 87 N TYR A 6 23.292 5.097 -10.165 1.00 0.00 N ATOM 88 CA TYR A 6 22.182 6.076 -10.334 1.00 0.00 C ATOM 89 C TYR A 6 21.296 6.056 -9.087 1.00 0.00 C ATOM 90 O TYR A 6 20.927 7.084 -8.565 1.00 0.00 O ATOM 91 CB TYR A 6 21.353 5.687 -11.560 1.00 0.00 C ATOM 92 CG TYR A 6 20.776 6.926 -12.202 1.00 0.00 C ATOM 93 CD1 TYR A 6 21.604 7.789 -12.929 1.00 0.00 C ATOM 94 CD2 TYR A 6 19.411 7.207 -12.074 1.00 0.00 C ATOM 95 CE1 TYR A 6 21.066 8.935 -13.528 1.00 0.00 C ATOM 96 CE2 TYR A 6 18.873 8.352 -12.672 1.00 0.00 C ATOM 97 CZ TYR A 6 19.701 9.216 -13.399 1.00 0.00 C ATOM 98 OH TYR A 6 19.170 10.345 -13.989 1.00 0.00 O ATOM 0 H TYR A 6 23.333 4.363 -10.872 1.00 0.00 H new ATOM 0 HA TYR A 6 22.589 7.078 -10.472 1.00 0.00 H new ATOM 0 HB2 TYR A 6 21.976 5.152 -12.277 1.00 0.00 H new ATOM 0 HB3 TYR A 6 20.550 5.010 -11.268 1.00 0.00 H new ATOM 0 HD1 TYR A 6 22.657 7.571 -13.028 1.00 0.00 H new ATOM 0 HD2 TYR A 6 18.773 6.540 -11.514 1.00 0.00 H new ATOM 0 HE1 TYR A 6 21.704 9.602 -14.089 1.00 0.00 H new ATOM 0 HE2 TYR A 6 17.820 8.569 -12.573 1.00 0.00 H new ATOM 0 HH TYR A 6 18.209 10.390 -13.803 1.00 0.00 H new ATOM 108 N LEU A 7 20.956 4.893 -8.604 1.00 0.00 N ATOM 109 CA LEU A 7 20.098 4.807 -7.386 1.00 0.00 C ATOM 110 C LEU A 7 20.908 5.240 -6.164 1.00 0.00 C ATOM 111 O LEU A 7 20.388 5.795 -5.217 1.00 0.00 O ATOM 112 CB LEU A 7 19.648 3.362 -7.194 1.00 0.00 C ATOM 113 CG LEU A 7 18.161 3.236 -7.532 1.00 0.00 C ATOM 114 CD1 LEU A 7 18.002 2.560 -8.894 1.00 0.00 C ATOM 115 CD2 LEU A 7 17.467 2.391 -6.464 1.00 0.00 C ATOM 0 H LEU A 7 21.235 3.996 -9.000 1.00 0.00 H new ATOM 0 HA LEU A 7 19.230 5.456 -7.503 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.233 2.701 -7.833 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.825 3.050 -6.165 1.00 0.00 H new ATOM 0 HG LEU A 7 17.711 4.228 -7.563 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.943 2.470 -9.134 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.498 3.159 -9.658 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.452 1.568 -8.862 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.407 2.300 -6.703 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.918 1.399 -6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.579 2.870 -5.491 1.00 0.00 H new ATOM 127 N SER A 8 22.181 4.969 -6.183 1.00 0.00 N ATOM 128 CA SER A 8 23.064 5.335 -5.033 1.00 0.00 C ATOM 129 C SER A 8 23.020 6.847 -4.756 1.00 0.00 C ATOM 130 O SER A 8 23.553 7.313 -3.769 1.00 0.00 O ATOM 131 CB SER A 8 24.500 4.932 -5.367 1.00 0.00 C ATOM 132 OG SER A 8 25.133 4.430 -4.198 1.00 0.00 O ATOM 0 H SER A 8 22.658 4.503 -6.955 1.00 0.00 H new ATOM 0 HA SER A 8 22.711 4.812 -4.144 1.00 0.00 H new ATOM 0 HB2 SER A 8 24.504 4.174 -6.150 1.00 0.00 H new ATOM 0 HB3 SER A 8 25.050 5.791 -5.752 1.00 0.00 H new ATOM 0 HG SER A 8 26.054 4.170 -4.411 1.00 0.00 H new ATOM 138 N ASP A 9 22.415 7.620 -5.617 1.00 0.00 N ATOM 139 CA ASP A 9 22.374 9.095 -5.392 1.00 0.00 C ATOM 140 C ASP A 9 21.825 9.421 -3.993 1.00 0.00 C ATOM 141 O ASP A 9 22.569 9.547 -3.041 1.00 0.00 O ATOM 142 CB ASP A 9 21.494 9.752 -6.462 1.00 0.00 C ATOM 143 CG ASP A 9 20.333 8.825 -6.826 1.00 0.00 C ATOM 144 OD1 ASP A 9 20.036 7.941 -6.041 1.00 0.00 O ATOM 145 OD2 ASP A 9 19.762 9.014 -7.888 1.00 0.00 O ATOM 0 H ASP A 9 21.948 7.296 -6.464 1.00 0.00 H new ATOM 0 HA ASP A 9 23.389 9.486 -5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 9 21.109 10.703 -6.094 1.00 0.00 H new ATOM 0 HB3 ASP A 9 22.088 9.970 -7.349 1.00 0.00 H new ATOM 150 N ILE A 10 20.535 9.589 -3.868 1.00 0.00 N ATOM 151 CA ILE A 10 19.939 9.944 -2.543 1.00 0.00 C ATOM 152 C ILE A 10 20.010 8.758 -1.566 1.00 0.00 C ATOM 153 O ILE A 10 19.942 8.941 -0.368 1.00 0.00 O ATOM 154 CB ILE A 10 18.476 10.374 -2.763 1.00 0.00 C ATOM 155 CG1 ILE A 10 18.422 11.896 -2.924 1.00 0.00 C ATOM 156 CG2 ILE A 10 17.592 9.961 -1.577 1.00 0.00 C ATOM 157 CD1 ILE A 10 18.602 12.566 -1.558 1.00 0.00 C ATOM 0 H ILE A 10 19.864 9.495 -4.630 1.00 0.00 H new ATOM 0 HA ILE A 10 20.506 10.763 -2.101 1.00 0.00 H new ATOM 0 HB ILE A 10 18.101 9.880 -3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.203 12.227 -3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.469 12.192 -3.362 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.565 10.278 -1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.622 8.878 -1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.960 10.434 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.563 13.649 -1.676 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.805 12.245 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.566 12.281 -1.137 1.00 0.00 H new ATOM 169 N THR A 11 20.125 7.553 -2.046 1.00 0.00 N ATOM 170 CA THR A 11 20.176 6.396 -1.104 1.00 0.00 C ATOM 171 C THR A 11 21.469 6.448 -0.282 1.00 0.00 C ATOM 172 O THR A 11 21.660 5.676 0.636 1.00 0.00 O ATOM 173 CB THR A 11 20.125 5.085 -1.892 1.00 0.00 C ATOM 174 OG1 THR A 11 21.145 5.089 -2.876 1.00 0.00 O ATOM 175 CG2 THR A 11 18.760 4.944 -2.567 1.00 0.00 C ATOM 0 H THR A 11 20.185 7.318 -3.037 1.00 0.00 H new ATOM 0 HA THR A 11 19.320 6.449 -0.431 1.00 0.00 H new ATOM 0 HB THR A 11 20.278 4.246 -1.213 1.00 0.00 H new ATOM 0 HG1 THR A 11 20.746 5.228 -3.760 1.00 0.00 H new ATOM 0 HG21 THR A 11 18.726 4.010 -3.128 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.977 4.941 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 11 18.602 5.781 -3.247 1.00 0.00 H new ATOM 183 N ASP A 12 22.361 7.344 -0.606 1.00 0.00 N ATOM 184 CA ASP A 12 23.639 7.432 0.156 1.00 0.00 C ATOM 185 C ASP A 12 23.495 8.415 1.324 1.00 0.00 C ATOM 186 O ASP A 12 24.422 8.629 2.081 1.00 0.00 O ATOM 187 CB ASP A 12 24.752 7.911 -0.779 1.00 0.00 C ATOM 188 CG ASP A 12 24.571 9.402 -1.068 1.00 0.00 C ATOM 189 OD1 ASP A 12 23.461 9.884 -0.913 1.00 0.00 O ATOM 190 OD2 ASP A 12 25.545 10.037 -1.437 1.00 0.00 O ATOM 0 H ASP A 12 22.260 8.018 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 12 23.886 6.447 0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.726 7.734 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.728 7.344 -1.710 1.00 0.00 H new ATOM 195 N ALA A 13 22.351 9.023 1.472 1.00 0.00 N ATOM 196 CA ALA A 13 22.163 9.997 2.584 1.00 0.00 C ATOM 197 C ALA A 13 21.578 9.289 3.808 1.00 0.00 C ATOM 198 O ALA A 13 21.661 9.779 4.916 1.00 0.00 O ATOM 199 CB ALA A 13 21.208 11.105 2.134 1.00 0.00 C ATOM 0 H ALA A 13 21.538 8.888 0.871 1.00 0.00 H new ATOM 0 HA ALA A 13 23.129 10.428 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.070 11.818 2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.628 11.618 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.246 10.669 1.866 1.00 0.00 H new ATOM 205 N PHE A 14 20.985 8.143 3.619 1.00 0.00 N ATOM 206 CA PHE A 14 20.395 7.414 4.774 1.00 0.00 C ATOM 207 C PHE A 14 21.477 6.588 5.471 1.00 0.00 C ATOM 208 O PHE A 14 21.343 6.222 6.621 1.00 0.00 O ATOM 209 CB PHE A 14 19.282 6.490 4.277 1.00 0.00 C ATOM 210 CG PHE A 14 18.005 7.280 4.128 1.00 0.00 C ATOM 211 CD1 PHE A 14 17.599 8.150 5.146 1.00 0.00 C ATOM 212 CD2 PHE A 14 17.228 7.142 2.973 1.00 0.00 C ATOM 213 CE1 PHE A 14 16.414 8.884 5.008 1.00 0.00 C ATOM 214 CE2 PHE A 14 16.044 7.876 2.834 1.00 0.00 C ATOM 215 CZ PHE A 14 15.637 8.747 3.851 1.00 0.00 C ATOM 0 H PHE A 14 20.884 7.681 2.715 1.00 0.00 H new ATOM 0 HA PHE A 14 19.982 8.132 5.482 1.00 0.00 H new ATOM 0 HB2 PHE A 14 19.562 6.046 3.322 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.135 5.669 4.979 1.00 0.00 H new ATOM 0 HD1 PHE A 14 18.199 8.255 6.038 1.00 0.00 H new ATOM 0 HD2 PHE A 14 17.542 6.469 2.188 1.00 0.00 H new ATOM 0 HE1 PHE A 14 16.100 9.555 5.794 1.00 0.00 H new ATOM 0 HE2 PHE A 14 15.445 7.770 1.942 1.00 0.00 H new ATOM 0 HZ PHE A 14 14.724 9.313 3.744 1.00 0.00 H new ATOM 225 N SER A 15 22.548 6.288 4.788 1.00 0.00 N ATOM 226 CA SER A 15 23.626 5.486 5.424 1.00 0.00 C ATOM 227 C SER A 15 24.997 5.967 4.938 1.00 0.00 C ATOM 228 O SER A 15 25.733 5.219 4.324 1.00 0.00 O ATOM 229 CB SER A 15 23.443 4.015 5.053 1.00 0.00 C ATOM 230 OG SER A 15 23.818 3.202 6.157 1.00 0.00 O ATOM 0 H SER A 15 22.721 6.563 3.821 1.00 0.00 H new ATOM 0 HA SER A 15 23.571 5.606 6.506 1.00 0.00 H new ATOM 0 HB2 SER A 15 22.405 3.823 4.781 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.051 3.769 4.182 1.00 0.00 H new ATOM 0 HG SER A 15 23.700 2.258 5.923 1.00 0.00 H new ATOM 236 N PRO A 16 25.301 7.205 5.234 1.00 0.00 N ATOM 237 CA PRO A 16 26.575 7.910 4.882 1.00 0.00 C ATOM 238 C PRO A 16 27.595 7.736 6.010 1.00 0.00 C ATOM 239 O PRO A 16 28.626 7.114 5.842 1.00 0.00 O ATOM 240 CB PRO A 16 26.190 9.375 4.739 1.00 0.00 C ATOM 241 CG PRO A 16 24.936 9.575 5.570 1.00 0.00 C ATOM 242 CD PRO A 16 24.443 8.186 5.983 1.00 0.00 C ATOM 0 HA PRO A 16 27.028 7.517 3.972 1.00 0.00 H new ATOM 0 HB2 PRO A 16 26.994 10.023 5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 16 26.007 9.628 3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.149 10.185 6.448 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.173 10.099 4.995 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.535 8.043 7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 16 23.390 8.055 5.733 1.00 0.00 H new ATOM 250 N GLN A 17 27.310 8.280 7.161 1.00 0.00 N ATOM 251 CA GLN A 17 28.254 8.144 8.303 1.00 0.00 C ATOM 252 C GLN A 17 28.430 6.659 8.632 1.00 0.00 C ATOM 253 O GLN A 17 29.449 6.242 9.144 1.00 0.00 O ATOM 254 CB GLN A 17 27.688 8.877 9.523 1.00 0.00 C ATOM 255 CG GLN A 17 28.096 10.351 9.469 1.00 0.00 C ATOM 256 CD GLN A 17 29.619 10.463 9.564 1.00 0.00 C ATOM 257 OE1 GLN A 17 30.265 9.620 10.153 1.00 0.00 O ATOM 258 NE2 GLN A 17 30.222 11.476 9.004 1.00 0.00 N ATOM 0 H GLN A 17 26.463 8.813 7.359 1.00 0.00 H new ATOM 0 HA GLN A 17 29.218 8.578 8.038 1.00 0.00 H new ATOM 0 HB2 GLN A 17 26.602 8.790 9.541 1.00 0.00 H new ATOM 0 HB3 GLN A 17 28.059 8.419 10.440 1.00 0.00 H new ATOM 0 HG2 GLN A 17 27.745 10.803 8.541 1.00 0.00 H new ATOM 0 HG3 GLN A 17 27.629 10.899 10.287 1.00 0.00 H new ATOM 0 HE21 GLN A 17 29.678 12.183 8.510 1.00 0.00 H new ATOM 0 HE22 GLN A 17 31.237 11.560 9.061 1.00 0.00 H new ATOM 267 N VAL A 18 27.441 5.857 8.335 1.00 0.00 N ATOM 268 CA VAL A 18 27.548 4.399 8.625 1.00 0.00 C ATOM 269 C VAL A 18 28.507 3.748 7.628 1.00 0.00 C ATOM 270 O VAL A 18 29.127 2.750 7.922 1.00 0.00 O ATOM 271 CB VAL A 18 26.173 3.749 8.507 1.00 0.00 C ATOM 272 CG1 VAL A 18 26.268 2.278 8.916 1.00 0.00 C ATOM 273 CG2 VAL A 18 25.183 4.470 9.425 1.00 0.00 C ATOM 0 H VAL A 18 26.564 6.150 7.904 1.00 0.00 H new ATOM 0 HA VAL A 18 27.927 4.261 9.638 1.00 0.00 H new ATOM 0 HB VAL A 18 25.827 3.819 7.476 1.00 0.00 H new ATOM 0 HG11 VAL A 18 25.286 1.813 8.832 1.00 0.00 H new ATOM 0 HG12 VAL A 18 26.971 1.763 8.261 1.00 0.00 H new ATOM 0 HG13 VAL A 18 26.615 2.209 9.947 1.00 0.00 H new ATOM 0 HG21 VAL A 18 24.201 4.004 9.339 1.00 0.00 H new ATOM 0 HG22 VAL A 18 25.528 4.402 10.457 1.00 0.00 H new ATOM 0 HG23 VAL A 18 25.114 5.518 9.134 1.00 0.00 H new ATOM 283 N LEU A 19 28.645 4.306 6.455 1.00 0.00 N ATOM 284 CA LEU A 19 29.585 3.709 5.464 1.00 0.00 C ATOM 285 C LEU A 19 31.009 3.872 5.994 1.00 0.00 C ATOM 286 O LEU A 19 31.755 2.920 6.107 1.00 0.00 O ATOM 287 CB LEU A 19 29.451 4.425 4.117 1.00 0.00 C ATOM 288 CG LEU A 19 29.936 3.498 3.000 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.786 3.221 2.030 1.00 0.00 C ATOM 290 CD2 LEU A 19 31.089 4.165 2.244 1.00 0.00 C ATOM 0 H LEU A 19 28.152 5.142 6.142 1.00 0.00 H new ATOM 0 HA LEU A 19 29.354 2.653 5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.413 4.708 3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.036 5.345 4.121 1.00 0.00 H new ATOM 0 HG LEU A 19 30.281 2.559 3.434 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.132 2.561 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.965 2.745 2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.441 4.160 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.433 3.504 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.745 5.104 1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.910 4.362 2.933 1.00 0.00 H new ATOM 302 N ALA A 20 31.382 5.073 6.344 1.00 0.00 N ATOM 303 CA ALA A 20 32.747 5.299 6.897 1.00 0.00 C ATOM 304 C ALA A 20 32.974 4.304 8.027 1.00 0.00 C ATOM 305 O ALA A 20 33.992 3.649 8.112 1.00 0.00 O ATOM 306 CB ALA A 20 32.831 6.713 7.462 1.00 0.00 C ATOM 0 H ALA A 20 30.800 5.907 6.271 1.00 0.00 H new ATOM 0 HA ALA A 20 33.497 5.170 6.116 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.828 6.884 7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.634 7.434 6.669 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.091 6.833 8.254 1.00 0.00 H new ATOM 312 N ALA A 21 32.011 4.198 8.893 1.00 0.00 N ATOM 313 CA ALA A 21 32.109 3.253 10.041 1.00 0.00 C ATOM 314 C ALA A 21 32.471 1.863 9.523 1.00 0.00 C ATOM 315 O ALA A 21 33.431 1.255 9.950 1.00 0.00 O ATOM 316 CB ALA A 21 30.749 3.191 10.741 1.00 0.00 C ATOM 0 H ALA A 21 31.144 4.734 8.856 1.00 0.00 H new ATOM 0 HA ALA A 21 32.875 3.591 10.738 1.00 0.00 H new ATOM 0 HB1 ALA A 21 30.805 2.503 11.584 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.479 4.184 11.100 1.00 0.00 H new ATOM 0 HB3 ALA A 21 29.993 2.842 10.037 1.00 0.00 H new ATOM 322 N VAL A 22 31.702 1.360 8.605 1.00 0.00 N ATOM 323 CA VAL A 22 31.982 0.009 8.044 1.00 0.00 C ATOM 324 C VAL A 22 33.457 -0.079 7.652 1.00 0.00 C ATOM 325 O VAL A 22 34.061 -1.131 7.705 1.00 0.00 O ATOM 326 CB VAL A 22 31.109 -0.223 6.810 1.00 0.00 C ATOM 327 CG1 VAL A 22 31.479 -1.561 6.165 1.00 0.00 C ATOM 328 CG2 VAL A 22 29.637 -0.250 7.227 1.00 0.00 C ATOM 0 H VAL A 22 30.884 1.828 8.214 1.00 0.00 H new ATOM 0 HA VAL A 22 31.758 -0.751 8.792 1.00 0.00 H new ATOM 0 HB VAL A 22 31.272 0.582 6.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.856 -1.726 5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.528 -1.544 5.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.317 -2.367 6.881 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.013 -0.415 6.349 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.476 -1.056 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 22 29.372 0.702 7.687 1.00 0.00 H new ATOM 338 N ILE A 23 34.038 1.019 7.255 1.00 0.00 N ATOM 339 CA ILE A 23 35.474 1.004 6.858 1.00 0.00 C ATOM 340 C ILE A 23 36.352 1.002 8.111 1.00 0.00 C ATOM 341 O ILE A 23 37.387 0.369 8.148 1.00 0.00 O ATOM 342 CB ILE A 23 35.785 2.240 6.010 1.00 0.00 C ATOM 343 CG1 ILE A 23 35.028 2.148 4.682 1.00 0.00 C ATOM 344 CG2 ILE A 23 37.288 2.307 5.733 1.00 0.00 C ATOM 345 CD1 ILE A 23 35.246 3.431 3.878 1.00 0.00 C ATOM 0 H ILE A 23 33.580 1.928 7.188 1.00 0.00 H new ATOM 0 HA ILE A 23 35.679 0.107 6.274 1.00 0.00 H new ATOM 0 HB ILE A 23 35.475 3.136 6.548 1.00 0.00 H new ATOM 0 HG12 ILE A 23 35.376 1.286 4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 23 33.964 1.999 4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 23 37.508 3.187 5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 23 37.829 2.370 6.677 1.00 0.00 H new ATOM 0 HG23 ILE A 23 37.599 1.411 5.195 1.00 0.00 H new ATOM 0 HD11 ILE A 23 34.707 3.364 2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 23 34.877 4.284 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 23 36.310 3.560 3.680 1.00 0.00 H new ATOM 357 N PHE A 24 35.946 1.691 9.141 1.00 0.00 N ATOM 358 CA PHE A 24 36.759 1.704 10.388 1.00 0.00 C ATOM 359 C PHE A 24 36.862 0.269 10.905 1.00 0.00 C ATOM 360 O PHE A 24 37.918 -0.188 11.295 1.00 0.00 O ATOM 361 CB PHE A 24 36.076 2.593 11.433 1.00 0.00 C ATOM 362 CG PHE A 24 37.027 3.681 11.878 1.00 0.00 C ATOM 363 CD1 PHE A 24 37.502 4.619 10.952 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.429 3.754 13.217 1.00 0.00 C ATOM 365 CE1 PHE A 24 38.380 5.628 11.366 1.00 0.00 C ATOM 366 CE2 PHE A 24 38.307 4.764 13.631 1.00 0.00 C ATOM 367 CZ PHE A 24 38.782 5.701 12.706 1.00 0.00 C ATOM 0 H PHE A 24 35.089 2.244 9.173 1.00 0.00 H new ATOM 0 HA PHE A 24 37.755 2.100 10.191 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.173 3.036 11.013 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.768 1.993 12.289 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.191 4.564 9.919 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.062 3.031 13.931 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.747 6.350 10.652 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.617 4.820 14.664 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.458 6.480 13.025 1.00 0.00 H new ATOM 377 N ILE A 25 35.774 -0.453 10.887 1.00 0.00 N ATOM 378 CA ILE A 25 35.812 -1.866 11.349 1.00 0.00 C ATOM 379 C ILE A 25 36.467 -2.708 10.257 1.00 0.00 C ATOM 380 O ILE A 25 37.145 -3.679 10.529 1.00 0.00 O ATOM 381 CB ILE A 25 34.389 -2.362 11.607 1.00 0.00 C ATOM 382 CG1 ILE A 25 33.742 -1.494 12.688 1.00 0.00 C ATOM 383 CG2 ILE A 25 34.431 -3.816 12.082 1.00 0.00 C ATOM 384 CD1 ILE A 25 32.437 -0.899 12.157 1.00 0.00 C ATOM 0 H ILE A 25 34.862 -0.123 10.572 1.00 0.00 H new ATOM 0 HA ILE A 25 36.381 -1.946 12.275 1.00 0.00 H new ATOM 0 HB ILE A 25 33.808 -2.299 10.687 1.00 0.00 H new ATOM 0 HG12 ILE A 25 33.545 -2.091 13.578 1.00 0.00 H new ATOM 0 HG13 ILE A 25 34.423 -0.696 12.984 1.00 0.00 H new ATOM 0 HG21 ILE A 25 33.416 -4.168 12.266 1.00 0.00 H new ATOM 0 HG22 ILE A 25 34.897 -4.436 11.316 1.00 0.00 H new ATOM 0 HG23 ILE A 25 35.010 -3.881 13.003 1.00 0.00 H new ATOM 0 HD11 ILE A 25 31.978 -0.281 12.929 1.00 0.00 H new ATOM 0 HD12 ILE A 25 32.647 -0.287 11.280 1.00 0.00 H new ATOM 0 HD13 ILE A 25 31.755 -1.704 11.884 1.00 0.00 H new ATOM 396 N TYR A 26 36.298 -2.323 9.017 1.00 0.00 N ATOM 397 CA TYR A 26 36.944 -3.082 7.916 1.00 0.00 C ATOM 398 C TYR A 26 38.451 -2.879 8.045 1.00 0.00 C ATOM 399 O TYR A 26 39.243 -3.641 7.532 1.00 0.00 O ATOM 400 CB TYR A 26 36.459 -2.544 6.568 1.00 0.00 C ATOM 401 CG TYR A 26 35.564 -3.563 5.904 1.00 0.00 C ATOM 402 CD1 TYR A 26 35.886 -4.924 5.962 1.00 0.00 C ATOM 403 CD2 TYR A 26 34.410 -3.145 5.229 1.00 0.00 C ATOM 404 CE1 TYR A 26 35.054 -5.867 5.345 1.00 0.00 C ATOM 405 CE2 TYR A 26 33.579 -4.087 4.612 1.00 0.00 C ATOM 406 CZ TYR A 26 33.901 -5.448 4.671 1.00 0.00 C ATOM 407 OH TYR A 26 33.082 -6.378 4.063 1.00 0.00 O ATOM 0 H TYR A 26 35.742 -1.519 8.725 1.00 0.00 H new ATOM 0 HA TYR A 26 36.693 -4.141 7.975 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.917 -1.609 6.713 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.312 -2.322 5.926 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.776 -5.247 6.482 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.161 -2.095 5.185 1.00 0.00 H new ATOM 0 HE1 TYR A 26 35.302 -6.917 5.389 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.690 -3.764 4.091 1.00 0.00 H new ATOM 0 HH TYR A 26 32.325 -5.921 3.641 1.00 0.00 H new ATOM 417 N PHE A 27 38.841 -1.854 8.756 1.00 0.00 N ATOM 418 CA PHE A 27 40.283 -1.577 8.968 1.00 0.00 C ATOM 419 C PHE A 27 40.747 -2.398 10.171 1.00 0.00 C ATOM 420 O PHE A 27 41.833 -2.941 10.197 1.00 0.00 O ATOM 421 CB PHE A 27 40.463 -0.084 9.261 1.00 0.00 C ATOM 422 CG PHE A 27 41.697 0.426 8.558 1.00 0.00 C ATOM 423 CD1 PHE A 27 41.756 0.426 7.159 1.00 0.00 C ATOM 424 CD2 PHE A 27 42.784 0.898 9.304 1.00 0.00 C ATOM 425 CE1 PHE A 27 42.900 0.898 6.507 1.00 0.00 C ATOM 426 CE2 PHE A 27 43.928 1.370 8.651 1.00 0.00 C ATOM 427 CZ PHE A 27 43.987 1.370 7.252 1.00 0.00 C ATOM 0 H PHE A 27 38.209 -1.190 9.203 1.00 0.00 H new ATOM 0 HA PHE A 27 40.865 -1.842 8.085 1.00 0.00 H new ATOM 0 HB2 PHE A 27 39.586 0.471 8.926 1.00 0.00 H new ATOM 0 HB3 PHE A 27 40.551 0.078 10.335 1.00 0.00 H new ATOM 0 HD1 PHE A 27 40.918 0.062 6.583 1.00 0.00 H new ATOM 0 HD2 PHE A 27 42.739 0.898 10.383 1.00 0.00 H new ATOM 0 HE1 PHE A 27 42.945 0.898 5.428 1.00 0.00 H new ATOM 0 HE2 PHE A 27 44.766 1.735 9.226 1.00 0.00 H new ATOM 0 HZ PHE A 27 44.870 1.734 6.748 1.00 0.00 H new ATOM 437 N ALA A 28 39.905 -2.491 11.162 1.00 0.00 N ATOM 438 CA ALA A 28 40.238 -3.275 12.384 1.00 0.00 C ATOM 439 C ALA A 28 40.708 -4.673 11.988 1.00 0.00 C ATOM 440 O ALA A 28 41.726 -5.152 12.439 1.00 0.00 O ATOM 441 CB ALA A 28 38.977 -3.403 13.234 1.00 0.00 C ATOM 0 H ALA A 28 38.986 -2.050 11.177 1.00 0.00 H new ATOM 0 HA ALA A 28 41.028 -2.771 12.941 1.00 0.00 H new ATOM 0 HB1 ALA A 28 39.202 -3.975 14.134 1.00 0.00 H new ATOM 0 HB2 ALA A 28 38.624 -2.410 13.513 1.00 0.00 H new ATOM 0 HB3 ALA A 28 38.203 -3.915 12.662 1.00 0.00 H new ATOM 447 N ALA A 29 39.951 -5.334 11.166 1.00 0.00 N ATOM 448 CA ALA A 29 40.319 -6.716 10.738 1.00 0.00 C ATOM 449 C ALA A 29 41.441 -6.678 9.700 1.00 0.00 C ATOM 450 O ALA A 29 42.401 -7.415 9.778 1.00 0.00 O ATOM 451 CB ALA A 29 39.102 -7.372 10.099 1.00 0.00 C ATOM 0 H ALA A 29 39.084 -4.977 10.766 1.00 0.00 H new ATOM 0 HA ALA A 29 40.654 -7.275 11.611 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.358 -8.383 9.782 1.00 0.00 H new ATOM 0 HB2 ALA A 29 38.289 -7.414 10.824 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.787 -6.789 9.234 1.00 0.00 H new ATOM 457 N LEU A 30 41.299 -5.845 8.710 1.00 0.00 N ATOM 458 CA LEU A 30 42.326 -5.762 7.620 1.00 0.00 C ATOM 459 C LEU A 30 43.676 -5.230 8.137 1.00 0.00 C ATOM 460 O LEU A 30 44.592 -5.022 7.367 1.00 0.00 O ATOM 461 CB LEU A 30 41.818 -4.820 6.525 1.00 0.00 C ATOM 462 CG LEU A 30 41.010 -5.609 5.493 1.00 0.00 C ATOM 463 CD1 LEU A 30 41.910 -6.655 4.836 1.00 0.00 C ATOM 464 CD2 LEU A 30 39.837 -6.309 6.183 1.00 0.00 C ATOM 0 H LEU A 30 40.509 -5.209 8.602 1.00 0.00 H new ATOM 0 HA LEU A 30 42.482 -6.769 7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 30 41.198 -4.038 6.964 1.00 0.00 H new ATOM 0 HB3 LEU A 30 42.659 -4.325 6.040 1.00 0.00 H new ATOM 0 HG LEU A 30 40.628 -4.926 4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 30 41.336 -7.218 4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 30 42.745 -6.158 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.292 -7.336 5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 30 39.263 -6.870 5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 30 40.217 -6.992 6.943 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.194 -5.564 6.653 1.00 0.00 H new ATOM 476 N SER A 31 43.816 -4.989 9.411 1.00 0.00 N ATOM 477 CA SER A 31 45.115 -4.453 9.921 1.00 0.00 C ATOM 478 C SER A 31 46.303 -5.227 9.328 1.00 0.00 C ATOM 479 O SER A 31 47.213 -4.632 8.785 1.00 0.00 O ATOM 480 CB SER A 31 45.158 -4.548 11.448 1.00 0.00 C ATOM 481 OG SER A 31 43.955 -5.135 11.919 1.00 0.00 O ATOM 0 H SER A 31 43.096 -5.137 10.118 1.00 0.00 H new ATOM 0 HA SER A 31 45.192 -3.410 9.615 1.00 0.00 H new ATOM 0 HB2 SER A 31 46.014 -5.145 11.762 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.285 -3.556 11.881 1.00 0.00 H new ATOM 0 HG SER A 31 43.249 -4.456 11.946 1.00 0.00 H new ATOM 487 N PRO A 32 46.277 -6.525 9.478 1.00 0.00 N ATOM 488 CA PRO A 32 47.328 -7.495 9.024 1.00 0.00 C ATOM 489 C PRO A 32 47.030 -8.041 7.621 1.00 0.00 C ATOM 490 O PRO A 32 47.898 -8.587 6.969 1.00 0.00 O ATOM 491 CB PRO A 32 47.275 -8.622 10.049 1.00 0.00 C ATOM 492 CG PRO A 32 45.881 -8.593 10.651 1.00 0.00 C ATOM 493 CD PRO A 32 45.197 -7.325 10.135 1.00 0.00 C ATOM 0 HA PRO A 32 48.308 -7.022 8.960 1.00 0.00 H new ATOM 0 HB2 PRO A 32 47.474 -9.585 9.578 1.00 0.00 H new ATOM 0 HB3 PRO A 32 48.033 -8.482 10.819 1.00 0.00 H new ATOM 0 HG2 PRO A 32 45.318 -9.480 10.362 1.00 0.00 H new ATOM 0 HG3 PRO A 32 45.931 -8.588 11.740 1.00 0.00 H new ATOM 0 HD2 PRO A 32 44.404 -7.567 9.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 44.737 -6.768 10.951 1.00 0.00 H new ATOM 501 N ALA A 33 45.819 -7.919 7.151 1.00 0.00 N ATOM 502 CA ALA A 33 45.499 -8.457 5.796 1.00 0.00 C ATOM 503 C ALA A 33 46.025 -7.509 4.714 1.00 0.00 C ATOM 504 O ALA A 33 46.337 -7.922 3.615 1.00 0.00 O ATOM 505 CB ALA A 33 43.986 -8.605 5.645 1.00 0.00 C ATOM 0 H ALA A 33 45.042 -7.474 7.641 1.00 0.00 H new ATOM 0 HA ALA A 33 45.976 -9.430 5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 33 43.756 -8.998 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.610 -9.291 6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 33 43.511 -7.632 5.768 1.00 0.00 H new ATOM 511 N ILE A 34 46.121 -6.244 5.010 1.00 0.00 N ATOM 512 CA ILE A 34 46.622 -5.277 3.991 1.00 0.00 C ATOM 513 C ILE A 34 47.976 -5.748 3.449 1.00 0.00 C ATOM 514 O ILE A 34 48.260 -5.622 2.275 1.00 0.00 O ATOM 515 CB ILE A 34 46.782 -3.898 4.631 1.00 0.00 C ATOM 516 CG1 ILE A 34 47.352 -4.056 6.042 1.00 0.00 C ATOM 517 CG2 ILE A 34 45.419 -3.209 4.706 1.00 0.00 C ATOM 518 CD1 ILE A 34 48.591 -3.171 6.194 1.00 0.00 C ATOM 0 H ILE A 34 45.875 -5.836 5.912 1.00 0.00 H new ATOM 0 HA ILE A 34 45.907 -5.218 3.171 1.00 0.00 H new ATOM 0 HB ILE A 34 47.461 -3.294 4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 34 46.601 -3.779 6.782 1.00 0.00 H new ATOM 0 HG13 ILE A 34 47.612 -5.098 6.226 1.00 0.00 H new ATOM 0 HG21 ILE A 34 45.533 -2.226 5.162 1.00 0.00 H new ATOM 0 HG22 ILE A 34 45.012 -3.098 3.701 1.00 0.00 H new ATOM 0 HG23 ILE A 34 44.739 -3.812 5.308 1.00 0.00 H new ATOM 0 HD11 ILE A 34 48.997 -3.283 7.199 1.00 0.00 H new ATOM 0 HD12 ILE A 34 49.343 -3.469 5.463 1.00 0.00 H new ATOM 0 HD13 ILE A 34 48.317 -2.129 6.028 1.00 0.00 H new ATOM 530 N THR A 35 48.817 -6.282 4.294 1.00 0.00 N ATOM 531 CA THR A 35 50.151 -6.751 3.822 1.00 0.00 C ATOM 532 C THR A 35 50.069 -8.217 3.393 1.00 0.00 C ATOM 533 O THR A 35 50.915 -8.710 2.674 1.00 0.00 O ATOM 534 CB THR A 35 51.172 -6.611 4.954 1.00 0.00 C ATOM 535 OG1 THR A 35 52.402 -7.199 4.553 1.00 0.00 O ATOM 536 CG2 THR A 35 50.649 -7.318 6.206 1.00 0.00 C ATOM 0 H THR A 35 48.638 -6.413 5.289 1.00 0.00 H new ATOM 0 HA THR A 35 50.460 -6.145 2.971 1.00 0.00 H new ATOM 0 HB THR A 35 51.328 -5.555 5.176 1.00 0.00 H new ATOM 0 HG1 THR A 35 53.058 -7.109 5.275 1.00 0.00 H new ATOM 0 HG21 THR A 35 51.377 -7.218 7.011 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.705 -6.866 6.511 1.00 0.00 H new ATOM 0 HG23 THR A 35 50.492 -8.374 5.988 1.00 0.00 H new ATOM 544 N PHE A 36 49.064 -8.923 3.833 1.00 0.00 N ATOM 545 CA PHE A 36 48.942 -10.359 3.453 1.00 0.00 C ATOM 546 C PHE A 36 48.379 -10.481 2.032 1.00 0.00 C ATOM 547 O PHE A 36 49.109 -10.432 1.062 1.00 0.00 O ATOM 548 CB PHE A 36 48.008 -11.066 4.439 1.00 0.00 C ATOM 549 CG PHE A 36 48.754 -11.395 5.717 1.00 0.00 C ATOM 550 CD1 PHE A 36 50.005 -10.818 5.978 1.00 0.00 C ATOM 551 CD2 PHE A 36 48.188 -12.279 6.643 1.00 0.00 C ATOM 552 CE1 PHE A 36 50.686 -11.127 7.162 1.00 0.00 C ATOM 553 CE2 PHE A 36 48.869 -12.586 7.827 1.00 0.00 C ATOM 554 CZ PHE A 36 50.118 -12.011 8.086 1.00 0.00 C ATOM 0 H PHE A 36 48.323 -8.569 4.438 1.00 0.00 H new ATOM 0 HA PHE A 36 49.928 -10.824 3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 36 47.152 -10.429 4.662 1.00 0.00 H new ATOM 0 HB3 PHE A 36 47.617 -11.980 3.991 1.00 0.00 H new ATOM 0 HD1 PHE A 36 50.444 -10.135 5.266 1.00 0.00 H new ATOM 0 HD2 PHE A 36 47.225 -12.725 6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 36 51.650 -10.683 7.362 1.00 0.00 H new ATOM 0 HE2 PHE A 36 48.430 -13.267 8.541 1.00 0.00 H new ATOM 0 HZ PHE A 36 50.644 -12.249 8.999 1.00 0.00 H new ATOM 564 N GLY A 37 47.090 -10.650 1.899 1.00 0.00 N ATOM 565 CA GLY A 37 46.495 -10.785 0.538 1.00 0.00 C ATOM 566 C GLY A 37 45.805 -9.479 0.137 1.00 0.00 C ATOM 567 O GLY A 37 45.903 -8.479 0.819 1.00 0.00 O ATOM 0 H GLY A 37 46.426 -10.700 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 37 47.272 -11.032 -0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 37 45.776 -11.604 0.526 1.00 0.00 H new ATOM 571 N GLY A 38 45.108 -9.482 -0.968 1.00 0.00 N ATOM 572 CA GLY A 38 44.412 -8.243 -1.418 1.00 0.00 C ATOM 573 C GLY A 38 44.824 -7.921 -2.856 1.00 0.00 C ATOM 574 O GLY A 38 45.701 -7.116 -3.095 1.00 0.00 O ATOM 0 H GLY A 38 44.991 -10.291 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 38 43.332 -8.378 -1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 38 44.666 -7.411 -0.761 1.00 0.00 H new ATOM 578 N LEU A 39 44.198 -8.546 -3.818 1.00 0.00 N ATOM 579 CA LEU A 39 44.558 -8.276 -5.239 1.00 0.00 C ATOM 580 C LEU A 39 44.642 -6.765 -5.465 1.00 0.00 C ATOM 581 O LEU A 39 43.934 -5.995 -4.847 1.00 0.00 O ATOM 582 CB LEU A 39 43.499 -8.890 -6.166 1.00 0.00 C ATOM 583 CG LEU A 39 42.264 -7.985 -6.234 1.00 0.00 C ATOM 584 CD1 LEU A 39 41.293 -8.526 -7.286 1.00 0.00 C ATOM 585 CD2 LEU A 39 41.571 -7.961 -4.869 1.00 0.00 C ATOM 0 H LEU A 39 43.454 -9.230 -3.681 1.00 0.00 H new ATOM 0 HA LEU A 39 45.526 -8.725 -5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 39 43.914 -9.026 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 39 43.215 -9.877 -5.802 1.00 0.00 H new ATOM 0 HG LEU A 39 42.570 -6.974 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 39 40.414 -7.883 -7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 39 41.784 -8.544 -8.259 1.00 0.00 H new ATOM 0 HD13 LEU A 39 40.988 -9.537 -7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 39 40.693 -7.317 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 39 41.265 -8.972 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 39 42.261 -7.577 -4.117 1.00 0.00 H new ATOM 597 N LEU A 40 45.504 -6.335 -6.346 1.00 0.00 N ATOM 598 CA LEU A 40 45.635 -4.874 -6.608 1.00 0.00 C ATOM 599 C LEU A 40 44.622 -4.443 -7.670 1.00 0.00 C ATOM 600 O LEU A 40 43.656 -3.765 -7.380 1.00 0.00 O ATOM 601 CB LEU A 40 47.047 -4.566 -7.107 1.00 0.00 C ATOM 602 CG LEU A 40 47.290 -3.058 -7.040 1.00 0.00 C ATOM 603 CD1 LEU A 40 48.088 -2.726 -5.779 1.00 0.00 C ATOM 604 CD2 LEU A 40 48.078 -2.615 -8.274 1.00 0.00 C ATOM 0 H LEU A 40 46.123 -6.932 -6.895 1.00 0.00 H new ATOM 0 HA LEU A 40 45.445 -4.330 -5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 40 47.783 -5.092 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 40 47.168 -4.920 -8.131 1.00 0.00 H new ATOM 0 HG LEU A 40 46.334 -2.536 -7.012 1.00 0.00 H new ATOM 0 HD11 LEU A 40 48.262 -1.651 -5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 40 47.527 -3.043 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 40 49.045 -3.247 -5.806 1.00 0.00 H new ATOM 0 HD21 LEU A 40 48.252 -1.540 -8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 40 49.035 -3.137 -8.301 1.00 0.00 H new ATOM 0 HD23 LEU A 40 47.509 -2.852 -9.173 1.00 0.00 H new ATOM 616 N GLY A 41 44.836 -4.823 -8.900 1.00 0.00 N ATOM 617 CA GLY A 41 43.886 -4.421 -9.974 1.00 0.00 C ATOM 618 C GLY A 41 43.547 -2.939 -9.811 1.00 0.00 C ATOM 619 O GLY A 41 44.333 -2.170 -9.293 1.00 0.00 O ATOM 0 H GLY A 41 45.625 -5.392 -9.206 1.00 0.00 H new ATOM 0 HA2 GLY A 41 44.328 -4.600 -10.954 1.00 0.00 H new ATOM 0 HA3 GLY A 41 42.979 -5.023 -9.919 1.00 0.00 H new ATOM 623 N GLU A 42 42.386 -2.526 -10.241 1.00 0.00 N ATOM 624 CA GLU A 42 42.015 -1.091 -10.097 1.00 0.00 C ATOM 625 C GLU A 42 41.775 -0.781 -8.617 1.00 0.00 C ATOM 626 O GLU A 42 41.708 0.363 -8.215 1.00 0.00 O ATOM 627 CB GLU A 42 40.739 -0.806 -10.895 1.00 0.00 C ATOM 628 CG GLU A 42 40.438 0.695 -10.860 1.00 0.00 C ATOM 629 CD GLU A 42 39.759 1.112 -12.167 1.00 0.00 C ATOM 630 OE1 GLU A 42 39.776 0.325 -13.098 1.00 0.00 O ATOM 631 OE2 GLU A 42 39.234 2.213 -12.214 1.00 0.00 O ATOM 0 H GLU A 42 41.682 -3.117 -10.683 1.00 0.00 H new ATOM 0 HA GLU A 42 42.822 -0.464 -10.477 1.00 0.00 H new ATOM 0 HB2 GLU A 42 40.860 -1.139 -11.926 1.00 0.00 H new ATOM 0 HB3 GLU A 42 39.903 -1.365 -10.475 1.00 0.00 H new ATOM 0 HG2 GLU A 42 39.793 0.927 -10.013 1.00 0.00 H new ATOM 0 HG3 GLU A 42 41.361 1.258 -10.722 1.00 0.00 H new ATOM 638 N LYS A 43 41.647 -1.794 -7.803 1.00 0.00 N ATOM 639 CA LYS A 43 41.413 -1.558 -6.350 1.00 0.00 C ATOM 640 C LYS A 43 40.069 -0.852 -6.158 1.00 0.00 C ATOM 641 O LYS A 43 39.310 -0.796 -7.112 1.00 0.00 O ATOM 642 CB LYS A 43 42.536 -0.682 -5.791 1.00 0.00 C ATOM 643 CG LYS A 43 42.656 -0.905 -4.282 1.00 0.00 C ATOM 644 CD LYS A 43 43.722 -1.967 -4.006 1.00 0.00 C ATOM 645 CE LYS A 43 43.074 -3.177 -3.329 1.00 0.00 C ATOM 646 NZ LYS A 43 43.969 -3.678 -2.249 1.00 0.00 N ATOM 647 OXT LYS A 43 39.821 -0.380 -5.061 1.00 0.00 O ATOM 0 H LYS A 43 41.694 -2.774 -8.082 1.00 0.00 H new ATOM 0 HA LYS A 43 41.399 -2.512 -5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 43 43.479 -0.925 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 43 42.330 0.368 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 43 42.921 0.029 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 43 41.697 -1.223 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 43 44.198 -2.270 -4.938 1.00 0.00 H new ATOM 0 HD3 LYS A 43 44.504 -1.555 -3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 43 42.105 -2.900 -2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 43 42.894 -3.964 -4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 43.530 -4.500 -1.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 44.884 -3.958 -2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 44.119 -2.926 -1.546 1.00 0.00 H new TER 661 LYS A 43