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= 0 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 180:sc= -0.0591 USER MOD Single : A 15 SER OG : rot -36:sc= -0.316! USER MOD Single : A 17 GLN : amide:sc= -0.221 K(o=-0.22,f=-3!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -52:sc= 0.287! 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 26.211 22.604 -5.467 1.00 0.00 C HETATM 2 O ACE A 1 25.846 22.401 -4.326 1.00 0.00 O HETATM 3 CH3 ACE A 1 26.130 23.999 -6.090 1.00 0.00 C HETATM 0 H1 ACE A 1 27.128 24.326 -6.381 1.00 0.00 H new HETATM 0 H2 ACE A 1 25.487 23.968 -6.970 1.00 0.00 H new HETATM 0 H3 ACE A 1 25.717 24.699 -5.363 1.00 0.00 H new ATOM 7 N ARG A 2 26.687 21.639 -6.207 1.00 0.00 N ATOM 8 CA ARG A 2 26.789 20.257 -5.656 1.00 0.00 C ATOM 9 C ARG A 2 28.130 19.641 -6.060 1.00 0.00 C ATOM 10 O ARG A 2 28.532 19.698 -7.205 1.00 0.00 O ATOM 11 CB ARG A 2 25.647 19.403 -6.211 1.00 0.00 C ATOM 12 CG ARG A 2 24.335 20.187 -6.127 1.00 0.00 C ATOM 13 CD ARG A 2 23.178 19.222 -5.860 1.00 0.00 C ATOM 14 NE ARG A 2 21.915 19.995 -5.697 1.00 0.00 N ATOM 15 CZ ARG A 2 21.569 20.437 -4.519 1.00 0.00 C ATOM 16 NH1 ARG A 2 21.474 19.611 -3.514 1.00 0.00 N ATOM 17 NH2 ARG A 2 21.318 21.705 -4.345 1.00 0.00 N ATOM 0 H ARG A 2 27.009 21.748 -7.169 1.00 0.00 H new ATOM 0 HA ARG A 2 26.722 20.294 -4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 2 25.853 19.129 -7.246 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.565 18.475 -5.646 1.00 0.00 H new ATOM 0 HG2 ARG A 2 24.394 20.930 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 2 24.163 20.729 -7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 2 23.081 18.516 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 2 23.378 18.637 -4.962 1.00 0.00 H new ATOM 0 HE ARG A 2 21.321 20.179 -6.506 1.00 0.00 H new ATOM 0 HH11 ARG A 2 21.670 18.619 -3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 2 21.204 19.957 -2.593 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.392 22.352 -5.130 1.00 0.00 H new ATOM 0 HH22 ARG A 2 21.048 22.050 -3.424 1.00 0.00 H new ATOM 31 N TYR A 3 28.826 19.048 -5.128 1.00 0.00 N ATOM 32 CA TYR A 3 30.140 18.425 -5.456 1.00 0.00 C ATOM 33 C TYR A 3 30.904 18.144 -4.160 1.00 0.00 C ATOM 34 O TYR A 3 31.386 17.049 -3.947 1.00 0.00 O ATOM 35 CB TYR A 3 30.953 19.377 -6.337 1.00 0.00 C ATOM 36 CG TYR A 3 31.016 18.832 -7.744 1.00 0.00 C ATOM 37 CD1 TYR A 3 31.520 17.546 -7.974 1.00 0.00 C ATOM 38 CD2 TYR A 3 30.571 19.612 -8.818 1.00 0.00 C ATOM 39 CE1 TYR A 3 31.578 17.039 -9.278 1.00 0.00 C ATOM 40 CE2 TYR A 3 30.629 19.105 -10.122 1.00 0.00 C ATOM 41 CZ TYR A 3 31.133 17.819 -10.352 1.00 0.00 C ATOM 42 OH TYR A 3 31.191 17.320 -11.638 1.00 0.00 O ATOM 0 H TYR A 3 28.541 18.968 -4.152 1.00 0.00 H new ATOM 0 HA TYR A 3 29.977 17.490 -5.992 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.496 20.367 -6.339 1.00 0.00 H new ATOM 0 HB3 TYR A 3 31.960 19.491 -5.935 1.00 0.00 H new ATOM 0 HD1 TYR A 3 31.864 16.945 -7.145 1.00 0.00 H new ATOM 0 HD2 TYR A 3 30.183 20.604 -8.641 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.966 16.047 -9.455 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.285 19.706 -10.951 1.00 0.00 H new ATOM 0 HH TYR A 3 30.842 17.988 -12.264 1.00 0.00 H new ATOM 52 N PRO A 4 30.979 19.149 -3.330 1.00 0.00 N ATOM 53 CA PRO A 4 31.656 19.140 -1.993 1.00 0.00 C ATOM 54 C PRO A 4 30.685 18.627 -0.926 1.00 0.00 C ATOM 55 O PRO A 4 31.060 17.902 -0.026 1.00 0.00 O ATOM 56 CB PRO A 4 32.034 20.588 -1.720 1.00 0.00 C ATOM 57 CG PRO A 4 31.086 21.443 -2.536 1.00 0.00 C ATOM 58 CD PRO A 4 30.401 20.521 -3.547 1.00 0.00 C ATOM 0 HA PRO A 4 32.531 18.490 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 4 31.947 20.818 -0.658 1.00 0.00 H new ATOM 0 HB3 PRO A 4 33.069 20.778 -2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 4 30.349 21.922 -1.892 1.00 0.00 H new ATOM 0 HG3 PRO A 4 31.628 22.239 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 4 29.321 20.516 -3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 4 30.581 20.861 -4.567 1.00 0.00 H new ATOM 66 N TYR A 5 29.437 18.995 -1.028 1.00 0.00 N ATOM 67 CA TYR A 5 28.432 18.530 -0.033 1.00 0.00 C ATOM 68 C TYR A 5 27.985 17.115 -0.401 1.00 0.00 C ATOM 69 O TYR A 5 27.438 16.392 0.408 1.00 0.00 O ATOM 70 CB TYR A 5 27.224 19.467 -0.066 1.00 0.00 C ATOM 71 CG TYR A 5 26.202 19.018 0.951 1.00 0.00 C ATOM 72 CD1 TYR A 5 25.271 18.027 0.616 1.00 0.00 C ATOM 73 CD2 TYR A 5 26.184 19.593 2.227 1.00 0.00 C ATOM 74 CE1 TYR A 5 24.322 17.612 1.558 1.00 0.00 C ATOM 75 CE2 TYR A 5 25.236 19.177 3.169 1.00 0.00 C ATOM 76 CZ TYR A 5 24.304 18.187 2.835 1.00 0.00 C ATOM 77 OH TYR A 5 23.369 17.777 3.763 1.00 0.00 O ATOM 0 H TYR A 5 29.070 19.601 -1.762 1.00 0.00 H new ATOM 0 HA TYR A 5 28.869 18.530 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 5 27.538 20.489 0.147 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.782 19.471 -1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.285 17.583 -0.368 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.902 20.358 2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.603 16.848 1.300 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.223 19.620 4.154 1.00 0.00 H new ATOM 0 HH TYR A 5 23.496 18.275 4.597 1.00 0.00 H new ATOM 87 N TYR A 6 28.213 16.721 -1.623 1.00 0.00 N ATOM 88 CA TYR A 6 27.804 15.359 -2.067 1.00 0.00 C ATOM 89 C TYR A 6 28.509 14.299 -1.219 1.00 0.00 C ATOM 90 O TYR A 6 27.938 13.285 -0.881 1.00 0.00 O ATOM 91 CB TYR A 6 28.196 15.169 -3.532 1.00 0.00 C ATOM 92 CG TYR A 6 26.964 14.871 -4.351 1.00 0.00 C ATOM 93 CD1 TYR A 6 26.536 13.549 -4.515 1.00 0.00 C ATOM 94 CD2 TYR A 6 26.250 15.919 -4.943 1.00 0.00 C ATOM 95 CE1 TYR A 6 25.392 13.274 -5.273 1.00 0.00 C ATOM 96 CE2 TYR A 6 25.105 15.644 -5.701 1.00 0.00 C ATOM 97 CZ TYR A 6 24.676 14.321 -5.866 1.00 0.00 C ATOM 98 OH TYR A 6 23.549 14.050 -6.612 1.00 0.00 O ATOM 0 H TYR A 6 28.668 17.288 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 6 26.725 15.254 -1.952 1.00 0.00 H new ATOM 0 HB2 TYR A 6 28.686 16.067 -3.907 1.00 0.00 H new ATOM 0 HB3 TYR A 6 28.913 14.353 -3.624 1.00 0.00 H new ATOM 0 HD1 TYR A 6 27.088 12.741 -4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 6 26.582 16.939 -4.815 1.00 0.00 H new ATOM 0 HE1 TYR A 6 25.061 12.254 -5.401 1.00 0.00 H new ATOM 0 HE2 TYR A 6 24.553 16.452 -6.158 1.00 0.00 H new ATOM 0 HH TYR A 6 23.172 14.889 -6.951 1.00 0.00 H new ATOM 108 N LEU A 7 29.748 14.522 -0.886 1.00 0.00 N ATOM 109 CA LEU A 7 30.494 13.520 -0.070 1.00 0.00 C ATOM 110 C LEU A 7 29.744 13.243 1.236 1.00 0.00 C ATOM 111 O LEU A 7 29.479 12.109 1.582 1.00 0.00 O ATOM 112 CB LEU A 7 31.888 14.063 0.252 1.00 0.00 C ATOM 113 CG LEU A 7 32.914 13.436 -0.694 1.00 0.00 C ATOM 114 CD1 LEU A 7 33.400 14.491 -1.689 1.00 0.00 C ATOM 115 CD2 LEU A 7 34.103 12.917 0.118 1.00 0.00 C ATOM 0 H LEU A 7 30.279 15.354 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 7 30.580 12.593 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 7 31.899 15.148 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 7 32.147 13.838 1.287 1.00 0.00 H new ATOM 0 HG LEU A 7 32.453 12.610 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 7 34.131 14.045 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 7 32.554 14.864 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 7 33.862 15.316 -1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 7 34.835 12.470 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 7 34.564 13.744 0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 7 33.758 12.167 0.829 1.00 0.00 H new ATOM 127 N SER A 8 29.409 14.269 1.969 1.00 0.00 N ATOM 128 CA SER A 8 28.686 14.064 3.258 1.00 0.00 C ATOM 129 C SER A 8 27.455 13.180 3.034 1.00 0.00 C ATOM 130 O SER A 8 26.943 12.571 3.952 1.00 0.00 O ATOM 131 CB SER A 8 28.246 15.420 3.812 1.00 0.00 C ATOM 132 OG SER A 8 27.146 15.235 4.692 1.00 0.00 O ATOM 0 H SER A 8 29.604 15.242 1.732 1.00 0.00 H new ATOM 0 HA SER A 8 29.351 13.574 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 8 29.073 15.895 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 8 27.965 16.085 2.995 1.00 0.00 H new ATOM 0 HG SER A 8 26.863 16.103 5.049 1.00 0.00 H new ATOM 138 N ASP A 9 26.972 13.107 1.825 1.00 0.00 N ATOM 139 CA ASP A 9 25.771 12.268 1.549 1.00 0.00 C ATOM 140 C ASP A 9 26.194 10.826 1.257 1.00 0.00 C ATOM 141 O ASP A 9 25.671 9.888 1.824 1.00 0.00 O ATOM 142 CB ASP A 9 25.029 12.830 0.335 1.00 0.00 C ATOM 143 CG ASP A 9 23.682 13.404 0.778 1.00 0.00 C ATOM 144 OD1 ASP A 9 22.961 12.704 1.470 1.00 0.00 O ATOM 145 OD2 ASP A 9 23.393 14.532 0.415 1.00 0.00 O ATOM 0 H ASP A 9 27.357 13.592 1.015 1.00 0.00 H new ATOM 0 HA ASP A 9 25.119 12.281 2.422 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.627 13.606 -0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.876 12.045 -0.406 1.00 0.00 H new ATOM 150 N ILE A 10 27.133 10.643 0.370 1.00 0.00 N ATOM 151 CA ILE A 10 27.587 9.264 0.029 1.00 0.00 C ATOM 152 C ILE A 10 28.031 8.529 1.297 1.00 0.00 C ATOM 153 O ILE A 10 28.182 7.324 1.304 1.00 0.00 O ATOM 154 CB ILE A 10 28.761 9.344 -0.946 1.00 0.00 C ATOM 155 CG1 ILE A 10 28.364 10.199 -2.151 1.00 0.00 C ATOM 156 CG2 ILE A 10 29.128 7.936 -1.420 1.00 0.00 C ATOM 157 CD1 ILE A 10 29.533 11.106 -2.539 1.00 0.00 C ATOM 0 H ILE A 10 27.607 11.391 -0.135 1.00 0.00 H new ATOM 0 HA ILE A 10 26.761 8.720 -0.430 1.00 0.00 H new ATOM 0 HB ILE A 10 29.619 9.794 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 10 28.092 9.559 -2.991 1.00 0.00 H new ATOM 0 HG13 ILE A 10 27.487 10.800 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 29.965 7.993 -2.115 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.410 7.325 -0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 10 28.271 7.486 -1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.251 11.716 -3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 29.784 11.755 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 10 30.398 10.495 -2.796 1.00 0.00 H new ATOM 169 N THR A 11 28.253 9.239 2.366 1.00 0.00 N ATOM 170 CA THR A 11 28.696 8.570 3.617 1.00 0.00 C ATOM 171 C THR A 11 27.479 8.147 4.446 1.00 0.00 C ATOM 172 O THR A 11 27.485 7.117 5.089 1.00 0.00 O ATOM 173 CB THR A 11 29.555 9.539 4.433 1.00 0.00 C ATOM 174 OG1 THR A 11 28.952 10.825 4.426 1.00 0.00 O ATOM 175 CG2 THR A 11 30.954 9.625 3.819 1.00 0.00 C ATOM 0 H THR A 11 28.147 10.252 2.427 1.00 0.00 H new ATOM 0 HA THR A 11 29.279 7.685 3.362 1.00 0.00 H new ATOM 0 HB THR A 11 29.633 9.180 5.459 1.00 0.00 H new ATOM 0 HG1 THR A 11 29.500 11.446 4.949 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.565 10.315 4.401 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.416 8.638 3.826 1.00 0.00 H new ATOM 0 HG23 THR A 11 30.879 9.983 2.792 1.00 0.00 H new ATOM 183 N ASP A 12 26.446 8.942 4.457 1.00 0.00 N ATOM 184 CA ASP A 12 25.245 8.592 5.268 1.00 0.00 C ATOM 185 C ASP A 12 24.222 7.795 4.444 1.00 0.00 C ATOM 186 O ASP A 12 23.943 6.647 4.727 1.00 0.00 O ATOM 187 CB ASP A 12 24.589 9.879 5.773 1.00 0.00 C ATOM 188 CG ASP A 12 25.276 10.330 7.064 1.00 0.00 C ATOM 189 OD1 ASP A 12 26.023 9.543 7.621 1.00 0.00 O ATOM 190 OD2 ASP A 12 25.042 11.455 7.473 1.00 0.00 O ATOM 0 H ASP A 12 26.381 9.819 3.940 1.00 0.00 H new ATOM 0 HA ASP A 12 25.567 7.971 6.104 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.665 10.660 5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 12 23.527 9.712 5.953 1.00 0.00 H new ATOM 195 N ALA A 13 23.629 8.412 3.458 1.00 0.00 N ATOM 196 CA ALA A 13 22.582 7.716 2.646 1.00 0.00 C ATOM 197 C ALA A 13 23.177 6.612 1.762 1.00 0.00 C ATOM 198 O ALA A 13 22.451 5.833 1.177 1.00 0.00 O ATOM 199 CB ALA A 13 21.884 8.742 1.752 1.00 0.00 C ATOM 0 H ALA A 13 23.824 9.373 3.176 1.00 0.00 H new ATOM 0 HA ALA A 13 21.878 7.251 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.119 8.245 1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.419 9.509 2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 13 22.616 9.205 1.090 1.00 0.00 H new ATOM 205 N PHE A 14 24.470 6.533 1.633 1.00 0.00 N ATOM 206 CA PHE A 14 25.048 5.473 0.758 1.00 0.00 C ATOM 207 C PHE A 14 25.322 4.199 1.565 1.00 0.00 C ATOM 208 O PHE A 14 25.963 3.287 1.083 1.00 0.00 O ATOM 209 CB PHE A 14 26.348 5.975 0.130 1.00 0.00 C ATOM 210 CG PHE A 14 26.372 5.615 -1.338 1.00 0.00 C ATOM 211 CD1 PHE A 14 26.315 4.273 -1.731 1.00 0.00 C ATOM 212 CD2 PHE A 14 26.450 6.625 -2.306 1.00 0.00 C ATOM 213 CE1 PHE A 14 26.338 3.939 -3.091 1.00 0.00 C ATOM 214 CE2 PHE A 14 26.473 6.291 -3.666 1.00 0.00 C ATOM 215 CZ PHE A 14 26.416 4.948 -4.058 1.00 0.00 C ATOM 0 H PHE A 14 25.146 7.147 2.088 1.00 0.00 H new ATOM 0 HA PHE A 14 24.330 5.240 -0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 14 26.429 7.055 0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 14 27.204 5.532 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 14 26.253 3.494 -0.985 1.00 0.00 H new ATOM 0 HD2 PHE A 14 26.492 7.661 -2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 14 26.296 2.903 -3.394 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.535 7.069 -4.412 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.432 4.691 -5.107 1.00 0.00 H new ATOM 225 N SER A 15 24.828 4.123 2.778 1.00 0.00 N ATOM 226 CA SER A 15 25.046 2.901 3.612 1.00 0.00 C ATOM 227 C SER A 15 26.436 2.316 3.343 1.00 0.00 C ATOM 228 O SER A 15 26.560 1.207 2.864 1.00 0.00 O ATOM 229 CB SER A 15 23.979 1.871 3.257 1.00 0.00 C ATOM 230 OG SER A 15 24.426 0.576 3.637 1.00 0.00 O ATOM 0 H SER A 15 24.281 4.858 3.227 1.00 0.00 H new ATOM 0 HA SER A 15 24.978 3.163 4.668 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.045 2.109 3.766 1.00 0.00 H new ATOM 0 HB3 SER A 15 23.775 1.897 2.187 1.00 0.00 H new ATOM 0 HG SER A 15 25.393 0.508 3.491 1.00 0.00 H new ATOM 236 N PRO A 16 27.439 3.089 3.660 1.00 0.00 N ATOM 237 CA PRO A 16 28.891 2.759 3.495 1.00 0.00 C ATOM 238 C PRO A 16 29.398 1.993 4.718 1.00 0.00 C ATOM 239 O PRO A 16 30.032 0.966 4.598 1.00 0.00 O ATOM 240 CB PRO A 16 29.599 4.099 3.368 1.00 0.00 C ATOM 241 CG PRO A 16 28.708 5.122 4.041 1.00 0.00 C ATOM 242 CD PRO A 16 27.343 4.465 4.256 1.00 0.00 C ATOM 0 HA PRO A 16 29.072 2.127 2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 16 30.579 4.066 3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 16 29.761 4.355 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 16 29.136 5.438 4.992 1.00 0.00 H new ATOM 0 HG3 PRO A 16 28.612 6.014 3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 16 27.099 4.413 5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 16 26.553 5.043 3.776 1.00 0.00 H new ATOM 250 N GLN A 17 29.116 2.480 5.896 1.00 0.00 N ATOM 251 CA GLN A 17 29.577 1.766 7.120 1.00 0.00 C ATOM 252 C GLN A 17 28.975 0.361 7.126 1.00 0.00 C ATOM 253 O GLN A 17 29.639 -0.614 7.413 1.00 0.00 O ATOM 254 CB GLN A 17 29.114 2.530 8.363 1.00 0.00 C ATOM 255 CG GLN A 17 30.197 3.528 8.779 1.00 0.00 C ATOM 256 CD GLN A 17 30.133 3.752 10.291 1.00 0.00 C ATOM 257 OE1 GLN A 17 29.386 3.089 10.984 1.00 0.00 O ATOM 258 NE2 GLN A 17 30.890 4.664 10.837 1.00 0.00 N ATOM 0 H GLN A 17 28.589 3.337 6.063 1.00 0.00 H new ATOM 0 HA GLN A 17 30.665 1.702 7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 17 28.181 3.054 8.155 1.00 0.00 H new ATOM 0 HB3 GLN A 17 28.913 1.834 9.177 1.00 0.00 H new ATOM 0 HG2 GLN A 17 31.180 3.151 8.498 1.00 0.00 H new ATOM 0 HG3 GLN A 17 30.056 4.473 8.255 1.00 0.00 H new ATOM 0 HE21 GLN A 17 31.517 5.221 10.256 1.00 0.00 H new ATOM 0 HE22 GLN A 17 30.855 4.820 11.844 1.00 0.00 H new ATOM 267 N VAL A 18 27.719 0.257 6.796 1.00 0.00 N ATOM 268 CA VAL A 18 27.055 -1.076 6.762 1.00 0.00 C ATOM 269 C VAL A 18 27.581 -1.864 5.563 1.00 0.00 C ATOM 270 O VAL A 18 27.975 -3.001 5.695 1.00 0.00 O ATOM 271 CB VAL A 18 25.545 -0.876 6.637 1.00 0.00 C ATOM 272 CG1 VAL A 18 24.856 -2.223 6.401 1.00 0.00 C ATOM 273 CG2 VAL A 18 25.008 -0.254 7.928 1.00 0.00 C ATOM 0 H VAL A 18 27.119 1.043 6.547 1.00 0.00 H new ATOM 0 HA VAL A 18 27.270 -1.629 7.676 1.00 0.00 H new ATOM 0 HB VAL A 18 25.340 -0.216 5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 18 23.780 -2.071 6.313 1.00 0.00 H new ATOM 0 HG12 VAL A 18 25.236 -2.670 5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 18 25.061 -2.888 7.240 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.931 -0.110 7.842 1.00 0.00 H new ATOM 0 HG22 VAL A 18 25.220 -0.917 8.767 1.00 0.00 H new ATOM 0 HG23 VAL A 18 25.490 0.709 8.096 1.00 0.00 H new ATOM 283 N LEU A 19 27.604 -1.272 4.397 1.00 0.00 N ATOM 284 CA LEU A 19 28.126 -2.008 3.209 1.00 0.00 C ATOM 285 C LEU A 19 29.419 -2.715 3.611 1.00 0.00 C ATOM 286 O LEU A 19 29.642 -3.863 3.283 1.00 0.00 O ATOM 287 CB LEU A 19 28.410 -1.025 2.072 1.00 0.00 C ATOM 288 CG LEU A 19 27.516 -1.354 0.875 1.00 0.00 C ATOM 289 CD1 LEU A 19 27.902 -2.722 0.307 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.054 -1.383 1.326 1.00 0.00 C ATOM 0 H LEU A 19 27.287 -0.319 4.217 1.00 0.00 H new ATOM 0 HA LEU A 19 27.389 -2.735 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.227 -0.004 2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.459 -1.082 1.782 1.00 0.00 H new ATOM 0 HG LEU A 19 27.646 -0.593 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.264 -2.955 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.944 -2.702 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.773 -3.484 1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.415 -1.617 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.926 -2.144 2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.778 -0.409 1.729 1.00 0.00 H new ATOM 302 N ALA A 20 30.260 -2.042 4.344 1.00 0.00 N ATOM 303 CA ALA A 20 31.527 -2.675 4.798 1.00 0.00 C ATOM 304 C ALA A 20 31.179 -3.939 5.571 1.00 0.00 C ATOM 305 O ALA A 20 31.723 -4.995 5.344 1.00 0.00 O ATOM 306 CB ALA A 20 32.263 -1.713 5.727 1.00 0.00 C ATOM 0 H ALA A 20 30.124 -1.078 4.649 1.00 0.00 H new ATOM 0 HA ALA A 20 32.158 -2.913 3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.193 -2.172 6.063 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.486 -0.790 5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.636 -1.489 6.590 1.00 0.00 H new ATOM 312 N ALA A 21 30.264 -3.816 6.487 1.00 0.00 N ATOM 313 CA ALA A 21 29.829 -4.980 7.312 1.00 0.00 C ATOM 314 C ALA A 21 29.429 -6.144 6.402 1.00 0.00 C ATOM 315 O ALA A 21 29.955 -7.241 6.496 1.00 0.00 O ATOM 316 CB ALA A 21 28.620 -4.545 8.146 1.00 0.00 C ATOM 0 H ALA A 21 29.788 -2.941 6.705 1.00 0.00 H new ATOM 0 HA ALA A 21 30.643 -5.306 7.959 1.00 0.00 H new ATOM 0 HB1 ALA A 21 28.282 -5.380 8.760 1.00 0.00 H new ATOM 0 HB2 ALA A 21 28.903 -3.713 8.790 1.00 0.00 H new ATOM 0 HB3 ALA A 21 27.814 -4.232 7.482 1.00 0.00 H new ATOM 322 N VAL A 22 28.500 -5.911 5.525 1.00 0.00 N ATOM 323 CA VAL A 22 28.052 -6.987 4.601 1.00 0.00 C ATOM 324 C VAL A 22 29.265 -7.554 3.864 1.00 0.00 C ATOM 325 O VAL A 22 29.264 -8.684 3.418 1.00 0.00 O ATOM 326 CB VAL A 22 27.065 -6.405 3.587 1.00 0.00 C ATOM 327 CG1 VAL A 22 26.525 -7.526 2.697 1.00 0.00 C ATOM 328 CG2 VAL A 22 25.903 -5.744 4.331 1.00 0.00 C ATOM 0 H VAL A 22 28.027 -5.015 5.406 1.00 0.00 H new ATOM 0 HA VAL A 22 27.565 -7.780 5.168 1.00 0.00 H new ATOM 0 HB VAL A 22 27.573 -5.664 2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 22 25.822 -7.111 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.351 -8.000 2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.016 -8.267 3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.199 -5.329 3.610 1.00 0.00 H new ATOM 0 HG22 VAL A 22 25.396 -6.487 4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 22 26.285 -4.945 4.966 1.00 0.00 H new ATOM 338 N ILE A 23 30.300 -6.771 3.733 1.00 0.00 N ATOM 339 CA ILE A 23 31.520 -7.251 3.027 1.00 0.00 C ATOM 340 C ILE A 23 32.370 -8.072 3.999 1.00 0.00 C ATOM 341 O ILE A 23 33.045 -8.997 3.610 1.00 0.00 O ATOM 342 CB ILE A 23 32.313 -6.037 2.515 1.00 0.00 C ATOM 343 CG1 ILE A 23 31.829 -5.666 1.110 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.811 -6.361 2.448 1.00 0.00 C ATOM 345 CD1 ILE A 23 30.408 -5.100 1.176 1.00 0.00 C ATOM 0 H ILE A 23 30.353 -5.816 4.086 1.00 0.00 H new ATOM 0 HA ILE A 23 31.245 -7.879 2.180 1.00 0.00 H new ATOM 0 HB ILE A 23 32.154 -5.206 3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 23 32.501 -4.931 0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.849 -6.545 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 23 34.356 -5.490 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 23 34.171 -6.624 3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 23 33.972 -7.199 1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 23 30.073 -4.839 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.738 -5.848 1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 23 30.400 -4.209 1.804 1.00 0.00 H new ATOM 357 N PHE A 24 32.337 -7.739 5.257 1.00 0.00 N ATOM 358 CA PHE A 24 33.136 -8.505 6.252 1.00 0.00 C ATOM 359 C PHE A 24 32.813 -9.988 6.088 1.00 0.00 C ATOM 360 O PHE A 24 33.695 -10.811 5.937 1.00 0.00 O ATOM 361 CB PHE A 24 32.771 -8.035 7.664 1.00 0.00 C ATOM 362 CG PHE A 24 33.977 -8.156 8.566 1.00 0.00 C ATOM 363 CD1 PHE A 24 34.458 -9.420 8.929 1.00 0.00 C ATOM 364 CD2 PHE A 24 34.614 -7.003 9.040 1.00 0.00 C ATOM 365 CE1 PHE A 24 35.576 -9.530 9.765 1.00 0.00 C ATOM 366 CE2 PHE A 24 35.731 -7.113 9.876 1.00 0.00 C ATOM 367 CZ PHE A 24 36.213 -8.376 10.239 1.00 0.00 C ATOM 0 H PHE A 24 31.790 -6.968 5.641 1.00 0.00 H new ATOM 0 HA PHE A 24 34.202 -8.343 6.095 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.427 -7.001 7.636 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.949 -8.634 8.056 1.00 0.00 H new ATOM 0 HD1 PHE A 24 33.967 -10.310 8.564 1.00 0.00 H new ATOM 0 HD2 PHE A 24 34.243 -6.028 8.760 1.00 0.00 H new ATOM 0 HE1 PHE A 24 35.947 -10.505 10.044 1.00 0.00 H new ATOM 0 HE2 PHE A 24 36.221 -6.223 10.241 1.00 0.00 H new ATOM 0 HZ PHE A 24 37.075 -8.461 10.884 1.00 0.00 H new ATOM 377 N ILE A 25 31.555 -10.336 6.081 1.00 0.00 N ATOM 378 CA ILE A 25 31.190 -11.768 5.883 1.00 0.00 C ATOM 379 C ILE A 25 31.562 -12.143 4.450 1.00 0.00 C ATOM 380 O ILE A 25 32.000 -13.242 4.175 1.00 0.00 O ATOM 381 CB ILE A 25 29.688 -11.956 6.095 1.00 0.00 C ATOM 382 CG1 ILE A 25 29.294 -11.388 7.460 1.00 0.00 C ATOM 383 CG2 ILE A 25 29.347 -13.446 6.046 1.00 0.00 C ATOM 384 CD1 ILE A 25 27.804 -11.045 7.461 1.00 0.00 C ATOM 0 H ILE A 25 30.770 -9.697 6.203 1.00 0.00 H new ATOM 0 HA ILE A 25 31.718 -12.401 6.596 1.00 0.00 H new ATOM 0 HB ILE A 25 29.141 -11.434 5.310 1.00 0.00 H new ATOM 0 HG12 ILE A 25 29.511 -12.114 8.244 1.00 0.00 H new ATOM 0 HG13 ILE A 25 29.883 -10.497 7.678 1.00 0.00 H new ATOM 0 HG21 ILE A 25 28.276 -13.579 6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 25 29.630 -13.852 5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 25 29.892 -13.970 6.831 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.524 -10.641 8.434 1.00 0.00 H new ATOM 0 HD12 ILE A 25 27.601 -10.304 6.688 1.00 0.00 H new ATOM 0 HD13 ILE A 25 27.223 -11.946 7.262 1.00 0.00 H new ATOM 396 N TYR A 26 31.419 -11.218 3.538 1.00 0.00 N ATOM 397 CA TYR A 26 31.797 -11.501 2.129 1.00 0.00 C ATOM 398 C TYR A 26 33.294 -11.810 2.099 1.00 0.00 C ATOM 399 O TYR A 26 33.801 -12.422 1.181 1.00 0.00 O ATOM 400 CB TYR A 26 31.508 -10.270 1.268 1.00 0.00 C ATOM 401 CG TYR A 26 31.318 -10.683 -0.171 1.00 0.00 C ATOM 402 CD1 TYR A 26 30.470 -11.749 -0.489 1.00 0.00 C ATOM 403 CD2 TYR A 26 31.989 -9.994 -1.188 1.00 0.00 C ATOM 404 CE1 TYR A 26 30.293 -12.127 -1.825 1.00 0.00 C ATOM 405 CE2 TYR A 26 31.813 -10.372 -2.523 1.00 0.00 C ATOM 406 CZ TYR A 26 30.964 -11.439 -2.842 1.00 0.00 C ATOM 407 OH TYR A 26 30.788 -11.812 -4.159 1.00 0.00 O ATOM 0 H TYR A 26 31.057 -10.280 3.711 1.00 0.00 H new ATOM 0 HA TYR A 26 31.227 -12.345 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 26 30.614 -9.763 1.631 1.00 0.00 H new ATOM 0 HB3 TYR A 26 32.331 -9.560 1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 26 29.952 -12.280 0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 26 32.643 -9.170 -0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 26 29.638 -12.950 -2.071 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.332 -9.841 -3.308 1.00 0.00 H new ATOM 0 HH TYR A 26 31.325 -11.231 -4.738 1.00 0.00 H new ATOM 417 N PHE A 27 33.995 -11.402 3.123 1.00 0.00 N ATOM 418 CA PHE A 27 35.452 -11.670 3.202 1.00 0.00 C ATOM 419 C PHE A 27 35.634 -13.055 3.810 1.00 0.00 C ATOM 420 O PHE A 27 36.462 -13.837 3.385 1.00 0.00 O ATOM 421 CB PHE A 27 36.113 -10.617 4.098 1.00 0.00 C ATOM 422 CG PHE A 27 37.476 -10.273 3.544 1.00 0.00 C ATOM 423 CD1 PHE A 27 37.591 -9.379 2.472 1.00 0.00 C ATOM 424 CD2 PHE A 27 38.626 -10.853 4.096 1.00 0.00 C ATOM 425 CE1 PHE A 27 38.853 -9.064 1.954 1.00 0.00 C ATOM 426 CE2 PHE A 27 39.888 -10.539 3.576 1.00 0.00 C ATOM 427 CZ PHE A 27 40.001 -9.644 2.506 1.00 0.00 C ATOM 0 H PHE A 27 33.611 -10.888 3.916 1.00 0.00 H new ATOM 0 HA PHE A 27 35.910 -11.626 2.214 1.00 0.00 H new ATOM 0 HB2 PHE A 27 35.492 -9.723 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 27 36.207 -10.996 5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 27 36.705 -8.932 2.045 1.00 0.00 H new ATOM 0 HD2 PHE A 27 38.539 -11.542 4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 27 38.941 -8.373 1.128 1.00 0.00 H new ATOM 0 HE2 PHE A 27 40.774 -10.988 4.001 1.00 0.00 H new ATOM 0 HZ PHE A 27 40.974 -9.401 2.106 1.00 0.00 H new ATOM 437 N ALA A 28 34.836 -13.366 4.790 1.00 0.00 N ATOM 438 CA ALA A 28 34.914 -14.704 5.428 1.00 0.00 C ATOM 439 C ALA A 28 34.968 -15.759 4.324 1.00 0.00 C ATOM 440 O ALA A 28 35.845 -16.594 4.283 1.00 0.00 O ATOM 441 CB ALA A 28 33.659 -14.915 6.276 1.00 0.00 C ATOM 0 H ALA A 28 34.127 -12.744 5.179 1.00 0.00 H new ATOM 0 HA ALA A 28 35.799 -14.781 6.060 1.00 0.00 H new ATOM 0 HB1 ALA A 28 33.702 -15.895 6.752 1.00 0.00 H new ATOM 0 HB2 ALA A 28 33.603 -14.142 7.042 1.00 0.00 H new ATOM 0 HB3 ALA A 28 32.776 -14.859 5.639 1.00 0.00 H new ATOM 447 N ALA A 29 34.028 -15.706 3.426 1.00 0.00 N ATOM 448 CA ALA A 29 33.991 -16.681 2.295 1.00 0.00 C ATOM 449 C ALA A 29 35.174 -16.428 1.365 1.00 0.00 C ATOM 450 O ALA A 29 35.819 -17.338 0.882 1.00 0.00 O ATOM 451 CB ALA A 29 32.709 -16.458 1.504 1.00 0.00 C ATOM 0 H ALA A 29 33.272 -15.021 3.424 1.00 0.00 H new ATOM 0 HA ALA A 29 34.035 -17.697 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 29 32.667 -17.163 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 29 31.848 -16.612 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 29 32.693 -15.439 1.116 1.00 0.00 H new ATOM 457 N LEU A 30 35.439 -15.184 1.103 1.00 0.00 N ATOM 458 CA LEU A 30 36.559 -14.801 0.187 1.00 0.00 C ATOM 459 C LEU A 30 37.935 -15.078 0.825 1.00 0.00 C ATOM 460 O LEU A 30 38.943 -14.585 0.361 1.00 0.00 O ATOM 461 CB LEU A 30 36.444 -13.306 -0.121 1.00 0.00 C ATOM 462 CG LEU A 30 35.194 -13.049 -0.963 1.00 0.00 C ATOM 463 CD1 LEU A 30 34.889 -11.550 -0.973 1.00 0.00 C ATOM 464 CD2 LEU A 30 35.434 -13.530 -2.397 1.00 0.00 C ATOM 0 H LEU A 30 34.920 -14.396 1.490 1.00 0.00 H new ATOM 0 HA LEU A 30 36.483 -15.398 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.393 -12.736 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.331 -12.966 -0.656 1.00 0.00 H new ATOM 0 HG LEU A 30 34.350 -13.591 -0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 30 33.998 -11.364 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 30 34.718 -11.207 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 30 35.734 -11.010 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.542 -13.346 -2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 30 36.277 -12.989 -2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 30 35.653 -14.598 -2.391 1.00 0.00 H new ATOM 476 N SER A 31 37.990 -15.853 1.875 1.00 0.00 N ATOM 477 CA SER A 31 39.300 -16.152 2.531 1.00 0.00 C ATOM 478 C SER A 31 40.409 -16.351 1.489 1.00 0.00 C ATOM 479 O SER A 31 41.485 -15.805 1.618 1.00 0.00 O ATOM 480 CB SER A 31 39.168 -17.430 3.360 1.00 0.00 C ATOM 481 OG SER A 31 37.803 -17.638 3.690 1.00 0.00 O ATOM 0 H SER A 31 37.180 -16.295 2.310 1.00 0.00 H new ATOM 0 HA SER A 31 39.565 -15.307 3.166 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.552 -18.282 2.799 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.765 -17.351 4.268 1.00 0.00 H new ATOM 0 HG SER A 31 37.439 -16.827 4.104 1.00 0.00 H new ATOM 487 N PRO A 32 40.116 -17.153 0.505 1.00 0.00 N ATOM 488 CA PRO A 32 41.023 -17.543 -0.627 1.00 0.00 C ATOM 489 C PRO A 32 40.941 -16.537 -1.783 1.00 0.00 C ATOM 490 O PRO A 32 41.855 -16.417 -2.574 1.00 0.00 O ATOM 491 CB PRO A 32 40.533 -18.915 -1.069 1.00 0.00 C ATOM 492 CG PRO A 32 39.081 -19.020 -0.638 1.00 0.00 C ATOM 493 CD PRO A 32 38.804 -17.848 0.304 1.00 0.00 C ATOM 0 HA PRO A 32 42.068 -17.558 -0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 32 40.625 -19.029 -2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 32 41.130 -19.705 -0.613 1.00 0.00 H new ATOM 0 HG2 PRO A 32 38.419 -18.983 -1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 32 38.896 -19.970 -0.136 1.00 0.00 H new ATOM 0 HD2 PRO A 32 38.066 -17.170 -0.125 1.00 0.00 H new ATOM 0 HD3 PRO A 32 38.400 -18.199 1.254 1.00 0.00 H new ATOM 501 N ALA A 33 39.862 -15.815 -1.888 1.00 0.00 N ATOM 502 CA ALA A 33 39.732 -14.820 -2.995 1.00 0.00 C ATOM 503 C ALA A 33 40.723 -13.675 -2.784 1.00 0.00 C ATOM 504 O ALA A 33 40.948 -12.869 -3.663 1.00 0.00 O ATOM 505 CB ALA A 33 38.323 -14.251 -2.988 1.00 0.00 C ATOM 0 H ALA A 33 39.063 -15.868 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 33 39.939 -15.312 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 33 38.220 -13.524 -3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.604 -15.057 -3.133 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.132 -13.763 -2.032 1.00 0.00 H new ATOM 511 N ILE A 34 41.287 -13.599 -1.612 1.00 0.00 N ATOM 512 CA ILE A 34 42.263 -12.511 -1.281 1.00 0.00 C ATOM 513 C ILE A 34 43.020 -12.050 -2.534 1.00 0.00 C ATOM 514 O ILE A 34 43.297 -10.879 -2.701 1.00 0.00 O ATOM 515 CB ILE A 34 43.269 -13.036 -0.255 1.00 0.00 C ATOM 516 CG1 ILE A 34 42.551 -13.324 1.064 1.00 0.00 C ATOM 517 CG2 ILE A 34 44.358 -11.990 -0.019 1.00 0.00 C ATOM 518 CD1 ILE A 34 43.450 -14.183 1.954 1.00 0.00 C ATOM 0 H ILE A 34 41.112 -14.256 -0.851 1.00 0.00 H new ATOM 0 HA ILE A 34 41.712 -11.662 -0.876 1.00 0.00 H new ATOM 0 HB ILE A 34 43.722 -13.953 -0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 34 42.306 -12.390 1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 41.610 -13.839 0.873 1.00 0.00 H new ATOM 0 HG21 ILE A 34 45.073 -12.367 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 34 44.873 -11.783 -0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 34 43.906 -11.072 0.356 1.00 0.00 H new ATOM 0 HD11 ILE A 34 42.940 -14.389 2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 34 43.672 -15.122 1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 34 44.380 -13.650 2.154 1.00 0.00 H new ATOM 530 N THR A 35 43.360 -12.954 -3.412 1.00 0.00 N ATOM 531 CA THR A 35 44.100 -12.550 -4.642 1.00 0.00 C ATOM 532 C THR A 35 43.144 -11.866 -5.621 1.00 0.00 C ATOM 533 O THR A 35 43.417 -10.794 -6.122 1.00 0.00 O ATOM 534 CB THR A 35 44.709 -13.787 -5.306 1.00 0.00 C ATOM 535 OG1 THR A 35 45.469 -14.510 -4.347 1.00 0.00 O ATOM 536 CG2 THR A 35 45.616 -13.352 -6.458 1.00 0.00 C ATOM 0 H THR A 35 43.159 -13.951 -3.332 1.00 0.00 H new ATOM 0 HA THR A 35 44.894 -11.856 -4.368 1.00 0.00 H new ATOM 0 HB THR A 35 43.914 -14.424 -5.693 1.00 0.00 H new ATOM 0 HG1 THR A 35 45.859 -15.304 -4.769 1.00 0.00 H new ATOM 0 HG21 THR A 35 46.050 -14.232 -6.932 1.00 0.00 H new ATOM 0 HG22 THR A 35 45.032 -12.797 -7.191 1.00 0.00 H new ATOM 0 HG23 THR A 35 46.414 -12.716 -6.073 1.00 0.00 H new ATOM 544 N PHE A 36 42.029 -12.485 -5.897 1.00 0.00 N ATOM 545 CA PHE A 36 41.043 -11.886 -6.846 1.00 0.00 C ATOM 546 C PHE A 36 40.957 -10.373 -6.622 1.00 0.00 C ATOM 547 O PHE A 36 41.033 -9.594 -7.550 1.00 0.00 O ATOM 548 CB PHE A 36 39.667 -12.511 -6.611 1.00 0.00 C ATOM 549 CG PHE A 36 38.629 -11.763 -7.411 1.00 0.00 C ATOM 550 CD1 PHE A 36 38.747 -11.672 -8.803 1.00 0.00 C ATOM 551 CD2 PHE A 36 37.546 -11.160 -6.760 1.00 0.00 C ATOM 552 CE1 PHE A 36 37.783 -10.979 -9.544 1.00 0.00 C ATOM 553 CE2 PHE A 36 36.581 -10.467 -7.501 1.00 0.00 C ATOM 554 CZ PHE A 36 36.700 -10.377 -8.893 1.00 0.00 C ATOM 0 H PHE A 36 41.755 -13.386 -5.504 1.00 0.00 H new ATOM 0 HA PHE A 36 41.366 -12.081 -7.869 1.00 0.00 H new ATOM 0 HB2 PHE A 36 39.679 -13.561 -6.903 1.00 0.00 H new ATOM 0 HB3 PHE A 36 39.417 -12.478 -5.551 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.582 -12.137 -9.305 1.00 0.00 H new ATOM 0 HD2 PHE A 36 37.455 -11.229 -5.686 1.00 0.00 H new ATOM 0 HE1 PHE A 36 37.875 -10.909 -10.618 1.00 0.00 H new ATOM 0 HE2 PHE A 36 35.745 -10.002 -6.999 1.00 0.00 H new ATOM 0 HZ PHE A 36 35.956 -9.843 -9.465 1.00 0.00 H new ATOM 564 N GLY A 37 40.801 -9.951 -5.396 1.00 0.00 N ATOM 565 CA GLY A 37 40.713 -8.488 -5.115 1.00 0.00 C ATOM 566 C GLY A 37 41.761 -8.109 -4.066 1.00 0.00 C ATOM 567 O GLY A 37 42.618 -8.897 -3.722 1.00 0.00 O ATOM 0 H GLY A 37 40.731 -10.555 -4.577 1.00 0.00 H new ATOM 0 HA2 GLY A 37 40.877 -7.920 -6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 37 39.715 -8.234 -4.757 1.00 0.00 H new ATOM 571 N GLY A 38 41.702 -6.909 -3.552 1.00 0.00 N ATOM 572 CA GLY A 38 42.699 -6.493 -2.525 1.00 0.00 C ATOM 573 C GLY A 38 42.884 -4.975 -2.563 1.00 0.00 C ATOM 574 O GLY A 38 42.864 -4.313 -1.545 1.00 0.00 O ATOM 0 H GLY A 38 41.009 -6.202 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 38 42.365 -6.803 -1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 38 43.652 -6.989 -2.709 1.00 0.00 H new ATOM 578 N LEU A 39 43.067 -4.414 -3.728 1.00 0.00 N ATOM 579 CA LEU A 39 43.255 -2.938 -3.819 1.00 0.00 C ATOM 580 C LEU A 39 42.148 -2.237 -3.029 1.00 0.00 C ATOM 581 O LEU A 39 40.978 -2.381 -3.321 1.00 0.00 O ATOM 582 CB LEU A 39 43.192 -2.499 -5.285 1.00 0.00 C ATOM 583 CG LEU A 39 44.333 -1.520 -5.575 1.00 0.00 C ATOM 584 CD1 LEU A 39 44.810 -1.704 -7.016 1.00 0.00 C ATOM 585 CD2 LEU A 39 43.836 -0.085 -5.386 1.00 0.00 C ATOM 0 H LEU A 39 43.094 -4.912 -4.618 1.00 0.00 H new ATOM 0 HA LEU A 39 44.227 -2.670 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 39 43.269 -3.367 -5.939 1.00 0.00 H new ATOM 0 HB3 LEU A 39 42.232 -2.027 -5.493 1.00 0.00 H new ATOM 0 HG LEU A 39 45.158 -1.714 -4.890 1.00 0.00 H new ATOM 0 HD11 LEU A 39 45.622 -1.007 -7.222 1.00 0.00 H new ATOM 0 HD12 LEU A 39 45.164 -2.725 -7.154 1.00 0.00 H new ATOM 0 HD13 LEU A 39 43.984 -1.511 -7.700 1.00 0.00 H new ATOM 0 HD21 LEU A 39 44.649 0.612 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 39 43.010 0.107 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 39 43.495 0.050 -4.360 1.00 0.00 H new ATOM 597 N LEU A 40 42.507 -1.475 -2.031 1.00 0.00 N ATOM 598 CA LEU A 40 41.471 -0.765 -1.229 1.00 0.00 C ATOM 599 C LEU A 40 41.379 0.689 -1.695 1.00 0.00 C ATOM 600 O LEU A 40 40.308 1.252 -1.799 1.00 0.00 O ATOM 601 CB LEU A 40 41.852 -0.790 0.260 1.00 0.00 C ATOM 602 CG LEU A 40 41.983 -2.234 0.777 1.00 0.00 C ATOM 603 CD1 LEU A 40 41.045 -3.175 0.013 1.00 0.00 C ATOM 604 CD2 LEU A 40 43.428 -2.708 0.605 1.00 0.00 C ATOM 0 H LEU A 40 43.471 -1.314 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 40 40.511 -1.263 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 40 42.794 -0.262 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 40 41.097 -0.260 0.840 1.00 0.00 H new ATOM 0 HG LEU A 40 41.708 -2.250 1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 40 41.156 -4.189 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 40 40.014 -2.848 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 40 41.297 -3.158 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 40 43.522 -3.730 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 40 43.699 -2.674 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 40 44.094 -2.058 1.172 1.00 0.00 H new ATOM 616 N GLY A 41 42.498 1.303 -1.970 1.00 0.00 N ATOM 617 CA GLY A 41 42.480 2.723 -2.422 1.00 0.00 C ATOM 618 C GLY A 41 43.193 3.591 -1.383 1.00 0.00 C ATOM 619 O GLY A 41 43.475 4.750 -1.615 1.00 0.00 O ATOM 0 H GLY A 41 43.424 0.882 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.972 2.815 -3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 41 41.453 3.062 -2.553 1.00 0.00 H new ATOM 623 N GLU A 42 43.485 3.038 -0.236 1.00 0.00 N ATOM 624 CA GLU A 42 44.178 3.829 0.821 1.00 0.00 C ATOM 625 C GLU A 42 45.619 4.110 0.394 1.00 0.00 C ATOM 626 O GLU A 42 46.047 5.246 0.336 1.00 0.00 O ATOM 627 CB GLU A 42 44.191 3.036 2.128 1.00 0.00 C ATOM 628 CG GLU A 42 44.986 3.812 3.179 1.00 0.00 C ATOM 629 CD GLU A 42 44.210 5.067 3.581 1.00 0.00 C ATOM 630 OE1 GLU A 42 43.003 5.075 3.405 1.00 0.00 O ATOM 631 OE2 GLU A 42 44.835 6.000 4.058 1.00 0.00 O ATOM 0 H GLU A 42 43.273 2.072 0.014 1.00 0.00 H new ATOM 0 HA GLU A 42 43.649 4.771 0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 42 43.172 2.869 2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 42 44.638 2.055 1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 42 45.163 3.185 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 42 45.963 4.087 2.782 1.00 0.00 H new ATOM 638 N LYS A 43 46.370 3.080 0.101 1.00 0.00 N ATOM 639 CA LYS A 43 47.789 3.272 -0.319 1.00 0.00 C ATOM 640 C LYS A 43 48.436 4.371 0.529 1.00 0.00 C ATOM 641 O LYS A 43 48.383 4.264 1.743 1.00 0.00 O ATOM 642 CB LYS A 43 47.840 3.663 -1.798 1.00 0.00 C ATOM 643 CG LYS A 43 46.956 4.889 -2.037 1.00 0.00 C ATOM 644 CD LYS A 43 47.111 5.358 -3.484 1.00 0.00 C ATOM 645 CE LYS A 43 47.691 6.773 -3.504 1.00 0.00 C ATOM 646 NZ LYS A 43 46.626 7.751 -3.145 1.00 0.00 N ATOM 647 OXT LYS A 43 48.974 5.301 -0.051 1.00 0.00 O ATOM 0 H LYS A 43 46.059 2.109 0.135 1.00 0.00 H new ATOM 0 HA LYS A 43 48.335 2.340 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 43 48.867 3.880 -2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 43 47.501 2.832 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 43 45.914 4.644 -1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 43 47.235 5.690 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 43 47.765 4.678 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 43 46.144 5.343 -3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 43 48.520 6.848 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 43 48.090 7.000 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 47.020 8.713 -3.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 45.848 7.685 -3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 46.265 7.538 -2.193 1.00 0.00 H new TER 661 LYS A 43