USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 339 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 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0261 USER MOD Single : A 82 THR OG1 : rot -41:sc= 1.29 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 106 GLN : amide:sc= 1.69 K(o=1.7,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -6.955 4.990 8.738 1.00 1.00 N ATOM 2 CA MET A 71 -6.307 5.480 7.481 1.00 1.00 C ATOM 3 C MET A 71 -6.658 6.953 7.225 1.00 1.00 C ATOM 4 O MET A 71 -7.791 7.371 7.463 1.00 1.00 O ATOM 5 CB MET A 71 -6.687 4.631 6.240 1.00 1.00 C ATOM 6 CG MET A 71 -6.129 3.197 6.254 1.00 1.00 C ATOM 7 SD MET A 71 -4.319 3.040 6.351 1.00 1.00 S ATOM 8 CE MET A 71 -3.832 3.586 4.688 1.00 1.00 C ATOM 0 HA MET A 71 -5.232 5.380 7.632 1.00 1.00 H new ATOM 0 HB2 MET A 71 -7.773 4.584 6.166 1.00 1.00 H new ATOM 0 HB3 MET A 71 -6.328 5.138 5.344 1.00 1.00 H new ATOM 0 HG2 MET A 71 -6.565 2.668 7.102 1.00 1.00 H new ATOM 0 HG3 MET A 71 -6.469 2.688 5.352 1.00 1.00 H new ATOM 0 HE1 MET A 71 -2.747 3.545 4.595 1.00 1.00 H new ATOM 0 HE2 MET A 71 -4.285 2.932 3.943 1.00 1.00 H new ATOM 0 HE3 MET A 71 -4.171 4.609 4.527 1.00 1.00 H new ATOM 20 N SER A 72 -5.697 7.750 6.735 1.00 1.00 N ATOM 21 CA SER A 72 -5.873 9.186 6.432 1.00 1.00 C ATOM 22 C SER A 72 -6.716 9.477 5.176 1.00 1.00 C ATOM 23 O SER A 72 -7.244 10.583 5.038 1.00 1.00 O ATOM 24 CB SER A 72 -4.497 9.850 6.286 1.00 1.00 C ATOM 25 OG SER A 72 -3.718 9.182 5.301 1.00 1.00 O ATOM 0 H SER A 72 -4.756 7.412 6.533 1.00 1.00 H new ATOM 0 HA SER A 72 -6.430 9.602 7.271 1.00 1.00 H new ATOM 0 HB2 SER A 72 -4.621 10.897 6.010 1.00 1.00 H new ATOM 0 HB3 SER A 72 -3.976 9.832 7.243 1.00 1.00 H new ATOM 0 HG SER A 72 -2.845 9.621 5.221 1.00 1.00 H new ATOM 31 N THR A 73 -6.879 8.495 4.280 1.00 1.00 N ATOM 32 CA THR A 73 -7.652 8.585 3.026 1.00 1.00 C ATOM 33 C THR A 73 -8.519 7.336 2.794 1.00 1.00 C ATOM 34 O THR A 73 -8.310 6.295 3.424 1.00 1.00 O ATOM 35 CB THR A 73 -6.748 8.847 1.812 1.00 1.00 C ATOM 36 OG1 THR A 73 -5.856 7.776 1.557 1.00 1.00 O ATOM 37 CG2 THR A 73 -5.905 10.118 1.940 1.00 1.00 C ATOM 0 H THR A 73 -6.459 7.575 4.411 1.00 1.00 H new ATOM 0 HA THR A 73 -8.319 9.440 3.137 1.00 1.00 H new ATOM 0 HB THR A 73 -7.451 8.961 0.987 1.00 1.00 H new ATOM 0 HG1 THR A 73 -5.304 7.989 0.776 1.00 1.00 H new ATOM 0 HG21 THR A 73 -5.292 10.239 1.047 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.562 10.981 2.049 1.00 1.00 H new ATOM 0 HG23 THR A 73 -5.260 10.040 2.815 1.00 1.00 H new ATOM 45 N VAL A 74 -9.493 7.432 1.879 1.00 1.00 N ATOM 46 CA VAL A 74 -10.452 6.362 1.522 1.00 1.00 C ATOM 47 C VAL A 74 -10.708 6.333 0.002 1.00 1.00 C ATOM 48 O VAL A 74 -10.559 7.367 -0.655 1.00 1.00 O ATOM 49 CB VAL A 74 -11.791 6.532 2.281 1.00 1.00 C ATOM 50 CG1 VAL A 74 -11.635 6.244 3.777 1.00 1.00 C ATOM 51 CG2 VAL A 74 -12.429 7.921 2.120 1.00 1.00 C ATOM 0 H VAL A 74 -9.646 8.287 1.343 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.005 5.413 1.819 1.00 1.00 H new ATOM 0 HB VAL A 74 -12.456 5.801 1.820 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -12.596 6.374 4.275 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -11.290 5.220 3.916 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -10.908 6.933 4.206 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -13.363 7.960 2.681 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -11.746 8.681 2.499 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -12.631 8.108 1.065 1.00 1.00 H new ATOM 61 N PRO A 75 -11.102 5.183 -0.586 1.00 1.00 N ATOM 62 CA PRO A 75 -11.447 5.093 -2.006 1.00 1.00 C ATOM 63 C PRO A 75 -12.748 5.839 -2.354 1.00 1.00 C ATOM 64 O PRO A 75 -13.569 6.166 -1.491 1.00 1.00 O ATOM 65 CB PRO A 75 -11.524 3.591 -2.312 1.00 1.00 C ATOM 66 CG PRO A 75 -11.946 2.988 -0.976 1.00 1.00 C ATOM 67 CD PRO A 75 -11.226 3.872 0.042 1.00 1.00 C ATOM 0 HA PRO A 75 -10.697 5.585 -2.625 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.248 3.376 -3.098 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.564 3.198 -2.647 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.027 3.018 -0.843 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.643 1.944 -0.890 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -11.790 3.936 0.972 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.247 3.464 0.291 1.00 1.00 H new ATOM 75 N LYS A 76 -12.930 6.072 -3.659 1.00 1.00 N ATOM 76 CA LYS A 76 -14.060 6.793 -4.285 1.00 1.00 C ATOM 77 C LYS A 76 -14.687 6.018 -5.456 1.00 1.00 C ATOM 78 O LYS A 76 -15.882 6.145 -5.704 1.00 1.00 O ATOM 79 CB LYS A 76 -13.593 8.212 -4.664 1.00 1.00 C ATOM 80 CG LYS A 76 -14.718 9.116 -5.194 1.00 1.00 C ATOM 81 CD LYS A 76 -14.247 10.575 -5.316 1.00 1.00 C ATOM 82 CE LYS A 76 -15.292 11.422 -6.055 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.908 12.863 -6.104 1.00 1.00 N ATOM 0 H LYS A 76 -12.257 5.746 -4.352 1.00 1.00 H new ATOM 0 HA LYS A 76 -14.873 6.880 -3.564 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.144 8.682 -3.789 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.813 8.137 -5.421 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.050 8.755 -6.168 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.577 9.063 -4.525 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.071 10.990 -4.323 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.297 10.612 -5.850 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.413 11.044 -7.070 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.258 11.320 -5.560 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.640 13.400 -6.611 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.817 13.231 -5.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.999 12.963 -6.599 1.00 1.00 H new ATOM 97 N TYR A 77 -13.917 5.149 -6.116 1.00 1.00 N ATOM 98 CA TYR A 77 -14.334 4.380 -7.294 1.00 1.00 C ATOM 99 C TYR A 77 -13.801 2.940 -7.230 1.00 1.00 C ATOM 100 O TYR A 77 -12.713 2.712 -6.697 1.00 1.00 O ATOM 101 CB TYR A 77 -13.790 5.057 -8.568 1.00 1.00 C ATOM 102 CG TYR A 77 -13.999 6.553 -8.711 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.105 7.441 -8.088 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.013 7.064 -9.545 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.230 8.830 -8.280 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.120 8.452 -9.768 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.235 9.342 -9.124 1.00 1.00 C ATOM 108 OH TYR A 77 -14.335 10.687 -9.317 1.00 1.00 O ATOM 0 H TYR A 77 -12.955 4.954 -5.837 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.423 4.351 -7.314 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.719 4.860 -8.622 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.247 4.570 -9.429 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.317 7.055 -7.458 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.712 6.389 -10.016 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.553 9.506 -7.778 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.880 8.834 -10.433 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.079 10.876 -9.927 1.00 1.00 H new ATOM 118 N ARG A 78 -14.512 1.987 -7.849 1.00 1.00 N ATOM 119 CA ARG A 78 -14.078 0.597 -8.063 1.00 1.00 C ATOM 120 C ARG A 78 -14.535 0.082 -9.436 1.00 1.00 C ATOM 121 O ARG A 78 -15.731 0.008 -9.710 1.00 1.00 O ATOM 122 CB ARG A 78 -14.608 -0.311 -6.933 1.00 1.00 C ATOM 123 CG ARG A 78 -13.987 -1.719 -7.025 1.00 1.00 C ATOM 124 CD ARG A 78 -14.539 -2.708 -5.991 1.00 1.00 C ATOM 125 NE ARG A 78 -14.215 -2.331 -4.598 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.178 -2.728 -3.876 1.00 1.00 C ATOM 127 NH1 ARG A 78 -12.168 -3.376 -4.381 1.00 1.00 N ATOM 128 NH2 ARG A 78 -13.133 -2.463 -2.602 1.00 1.00 N ATOM 0 H ARG A 78 -15.441 2.169 -8.229 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.988 0.573 -8.044 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.374 0.132 -5.965 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.694 -0.383 -6.997 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.161 -2.118 -8.024 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.908 -1.639 -6.897 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -15.621 -2.773 -6.101 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.137 -3.700 -6.195 1.00 1.00 H new ATOM 0 HE ARG A 78 -14.865 -1.692 -4.141 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -12.152 -3.600 -5.376 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -11.393 -3.660 -3.782 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -13.896 -1.950 -2.161 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.335 -2.768 -2.045 1.00 1.00 H new ATOM 142 N ASP A 79 -13.583 -0.310 -10.274 1.00 1.00 N ATOM 143 CA ASP A 79 -13.810 -0.939 -11.578 1.00 1.00 C ATOM 144 C ASP A 79 -14.507 -2.312 -11.426 1.00 1.00 C ATOM 145 O ASP A 79 -13.922 -3.214 -10.818 1.00 1.00 O ATOM 146 CB ASP A 79 -12.457 -1.138 -12.267 1.00 1.00 C ATOM 147 CG ASP A 79 -12.602 -2.000 -13.527 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.377 -1.622 -14.438 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.986 -3.091 -13.564 1.00 1.00 O ATOM 0 H ASP A 79 -12.592 -0.196 -10.060 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.457 -0.292 -12.170 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.034 -0.169 -12.532 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.760 -1.612 -11.576 1.00 1.00 H new ATOM 154 N PRO A 80 -15.719 -2.532 -11.977 1.00 1.00 N ATOM 155 CA PRO A 80 -16.433 -3.803 -11.823 1.00 1.00 C ATOM 156 C PRO A 80 -15.808 -4.971 -12.608 1.00 1.00 C ATOM 157 O PRO A 80 -16.050 -6.131 -12.266 1.00 1.00 O ATOM 158 CB PRO A 80 -17.866 -3.516 -12.287 1.00 1.00 C ATOM 159 CG PRO A 80 -17.695 -2.376 -13.290 1.00 1.00 C ATOM 160 CD PRO A 80 -16.545 -1.573 -12.691 1.00 1.00 C ATOM 0 HA PRO A 80 -16.386 -4.137 -10.787 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.321 -4.392 -12.749 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.507 -3.225 -11.455 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.455 -2.746 -14.287 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.602 -1.778 -13.382 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.973 -1.069 -13.470 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.917 -0.800 -12.018 1.00 1.00 H new ATOM 168 N ALA A 81 -15.007 -4.697 -13.647 1.00 1.00 N ATOM 169 CA ALA A 81 -14.399 -5.725 -14.495 1.00 1.00 C ATOM 170 C ALA A 81 -13.217 -6.463 -13.824 1.00 1.00 C ATOM 171 O ALA A 81 -12.993 -7.642 -14.110 1.00 1.00 O ATOM 172 CB ALA A 81 -13.970 -5.071 -15.813 1.00 1.00 C ATOM 0 H ALA A 81 -14.762 -3.746 -13.923 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.146 -6.498 -14.676 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.514 -5.821 -16.460 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.842 -4.646 -16.309 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.248 -4.281 -15.609 1.00 1.00 H new ATOM 178 N THR A 82 -12.481 -5.803 -12.919 1.00 1.00 N ATOM 179 CA THR A 82 -11.262 -6.337 -12.271 1.00 1.00 C ATOM 180 C THR A 82 -11.221 -6.191 -10.744 1.00 1.00 C ATOM 181 O THR A 82 -10.435 -6.871 -10.083 1.00 1.00 O ATOM 182 CB THR A 82 -9.993 -5.699 -12.836 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.929 -4.323 -12.554 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.866 -5.934 -14.335 1.00 1.00 C ATOM 0 H THR A 82 -12.717 -4.861 -12.606 1.00 1.00 H new ATOM 0 HA THR A 82 -11.303 -7.402 -12.500 1.00 1.00 H new ATOM 0 HB THR A 82 -9.153 -6.186 -12.340 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.815 -3.922 -12.677 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.952 -5.466 -14.701 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.830 -7.005 -14.534 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.725 -5.499 -14.846 1.00 1.00 H new ATOM 192 N GLY A 83 -12.051 -5.317 -10.162 1.00 1.00 N ATOM 193 CA GLY A 83 -12.102 -5.027 -8.724 1.00 1.00 C ATOM 194 C GLY A 83 -11.142 -3.923 -8.254 1.00 1.00 C ATOM 195 O GLY A 83 -11.178 -3.568 -7.072 1.00 1.00 O ATOM 0 H GLY A 83 -12.728 -4.774 -10.697 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -13.120 -4.739 -8.462 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.878 -5.942 -8.175 1.00 1.00 H new ATOM 199 N LYS A 84 -10.297 -3.381 -9.147 1.00 1.00 N ATOM 200 CA LYS A 84 -9.344 -2.280 -8.889 1.00 1.00 C ATOM 201 C LYS A 84 -10.046 -0.990 -8.454 1.00 1.00 C ATOM 202 O LYS A 84 -11.171 -0.727 -8.864 1.00 1.00 O ATOM 203 CB LYS A 84 -8.501 -2.032 -10.152 1.00 1.00 C ATOM 204 CG LYS A 84 -7.522 -3.192 -10.379 1.00 1.00 C ATOM 205 CD LYS A 84 -6.683 -2.969 -11.647 1.00 1.00 C ATOM 206 CE LYS A 84 -5.768 -4.159 -11.979 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.647 -4.320 -11.009 1.00 1.00 N ATOM 0 H LYS A 84 -10.255 -3.710 -10.111 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.700 -2.581 -8.063 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.155 -1.925 -11.018 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.950 -1.097 -10.051 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.863 -3.290 -9.516 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.075 -4.127 -10.465 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.350 -2.784 -12.489 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.074 -2.074 -11.520 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.361 -5.073 -11.995 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.359 -4.027 -12.981 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.065 -5.137 -11.284 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.061 -3.461 -11.010 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.032 -4.475 -10.056 1.00 1.00 H new ATOM 221 N THR A 85 -9.374 -0.172 -7.645 1.00 1.00 N ATOM 222 CA THR A 85 -9.945 1.034 -7.002 1.00 1.00 C ATOM 223 C THR A 85 -9.169 2.321 -7.299 1.00 1.00 C ATOM 224 O THR A 85 -7.998 2.291 -7.692 1.00 1.00 O ATOM 225 CB THR A 85 -10.034 0.866 -5.473 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.786 0.453 -4.950 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.082 -0.165 -5.066 1.00 1.00 C ATOM 0 H THR A 85 -8.394 -0.324 -7.406 1.00 1.00 H new ATOM 0 HA THR A 85 -10.940 1.133 -7.436 1.00 1.00 H new ATOM 0 HB THR A 85 -10.320 1.838 -5.070 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.856 0.352 -3.978 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.108 -0.248 -3.979 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.061 0.148 -5.429 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.827 -1.133 -5.498 1.00 1.00 H new ATOM 235 N TRP A 86 -9.827 3.465 -7.076 1.00 1.00 N ATOM 236 CA TRP A 86 -9.228 4.807 -7.102 1.00 1.00 C ATOM 237 C TRP A 86 -9.929 5.735 -6.091 1.00 1.00 C ATOM 238 O TRP A 86 -11.016 5.407 -5.612 1.00 1.00 O ATOM 239 CB TRP A 86 -9.249 5.343 -8.541 1.00 1.00 C ATOM 240 CG TRP A 86 -8.541 6.647 -8.740 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.245 6.895 -8.447 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.083 7.912 -9.221 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.968 8.228 -8.667 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.069 8.910 -9.131 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.345 8.326 -9.689 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.309 10.259 -9.432 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.607 9.680 -9.962 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.603 10.645 -9.819 1.00 1.00 C ATOM 0 H TRP A 86 -10.825 3.484 -6.865 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.185 4.762 -6.789 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.798 4.598 -9.197 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.286 5.458 -8.855 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.535 6.161 -8.095 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.057 8.657 -8.505 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.123 7.593 -9.840 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.514 10.987 -9.367 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.593 9.979 -10.285 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.823 11.686 -10.006 1.00 1.00 H new ATOM 259 N SER A 87 -9.352 6.898 -5.773 1.00 1.00 N ATOM 260 CA SER A 87 -9.785 7.758 -4.652 1.00 1.00 C ATOM 261 C SER A 87 -9.982 9.256 -4.933 1.00 1.00 C ATOM 262 O SER A 87 -10.336 9.995 -4.011 1.00 1.00 O ATOM 263 CB SER A 87 -8.750 7.599 -3.528 1.00 1.00 C ATOM 264 OG SER A 87 -7.474 8.021 -3.991 1.00 1.00 O ATOM 0 H SER A 87 -8.560 7.279 -6.290 1.00 1.00 H new ATOM 0 HA SER A 87 -10.788 7.412 -4.401 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.047 8.189 -2.661 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.705 6.559 -3.206 1.00 1.00 H new ATOM 0 HG SER A 87 -6.816 7.920 -3.272 1.00 1.00 H new ATOM 270 N GLY A 88 -9.789 9.729 -6.169 1.00 1.00 N ATOM 271 CA GLY A 88 -9.912 11.162 -6.495 1.00 1.00 C ATOM 272 C GLY A 88 -8.596 11.956 -6.445 1.00 1.00 C ATOM 273 O GLY A 88 -8.632 13.187 -6.507 1.00 1.00 O ATOM 0 H GLY A 88 -9.546 9.141 -6.966 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.338 11.257 -7.494 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.620 11.617 -5.802 1.00 1.00 H new ATOM 277 N ARG A 89 -7.443 11.280 -6.320 1.00 1.00 N ATOM 278 CA ARG A 89 -6.101 11.879 -6.184 1.00 1.00 C ATOM 279 C ARG A 89 -5.072 11.176 -7.085 1.00 1.00 C ATOM 280 O ARG A 89 -5.163 9.967 -7.308 1.00 1.00 O ATOM 281 CB ARG A 89 -5.711 11.822 -4.692 1.00 1.00 C ATOM 282 CG ARG A 89 -4.415 12.581 -4.358 1.00 1.00 C ATOM 283 CD ARG A 89 -4.156 12.582 -2.845 1.00 1.00 C ATOM 284 NE ARG A 89 -2.944 13.361 -2.508 1.00 1.00 N ATOM 285 CZ ARG A 89 -1.694 12.931 -2.433 1.00 1.00 C ATOM 286 NH1 ARG A 89 -1.366 11.692 -2.682 1.00 1.00 N ATOM 287 NH2 ARG A 89 -0.736 13.755 -2.113 1.00 1.00 N ATOM 0 H ARG A 89 -7.416 10.260 -6.310 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.116 12.917 -6.517 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.526 12.235 -4.097 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.597 10.779 -4.396 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -3.574 12.118 -4.875 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -4.486 13.607 -4.720 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.017 13.003 -2.327 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.042 11.557 -2.493 1.00 1.00 H new ATOM 0 HE ARG A 89 -3.089 14.351 -2.309 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -2.084 11.017 -2.945 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -0.391 11.399 -2.614 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -0.948 14.734 -1.920 1.00 1.00 H new ATOM 0 HH22 ARG A 89 0.226 13.421 -2.056 1.00 1.00 H new ATOM 301 N GLY A 90 -4.093 11.926 -7.597 1.00 1.00 N ATOM 302 CA GLY A 90 -3.116 11.437 -8.583 1.00 1.00 C ATOM 303 C GLY A 90 -3.675 11.360 -10.013 1.00 1.00 C ATOM 304 O GLY A 90 -4.769 11.858 -10.295 1.00 1.00 O ATOM 0 H GLY A 90 -3.952 12.902 -7.338 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.245 12.093 -8.576 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.772 10.448 -8.282 1.00 1.00 H new ATOM 308 N ARG A 91 -2.908 10.750 -10.929 1.00 1.00 N ATOM 309 CA ARG A 91 -3.299 10.562 -12.344 1.00 1.00 C ATOM 310 C ARG A 91 -4.591 9.739 -12.482 1.00 1.00 C ATOM 311 O ARG A 91 -4.784 8.746 -11.777 1.00 1.00 O ATOM 312 CB ARG A 91 -2.161 9.918 -13.144 1.00 1.00 C ATOM 313 CG ARG A 91 -0.873 10.758 -13.161 1.00 1.00 C ATOM 314 CD ARG A 91 0.188 10.109 -14.057 1.00 1.00 C ATOM 315 NE ARG A 91 1.435 10.901 -14.073 1.00 1.00 N ATOM 316 CZ ARG A 91 2.550 10.612 -14.726 1.00 1.00 C ATOM 317 NH1 ARG A 91 2.669 9.538 -15.459 1.00 1.00 N ATOM 318 NH2 ARG A 91 3.581 11.405 -14.655 1.00 1.00 N ATOM 0 H ARG A 91 -1.988 10.367 -10.711 1.00 1.00 H new ATOM 0 HA ARG A 91 -3.498 11.552 -12.756 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -1.941 8.937 -12.722 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -2.494 9.757 -14.169 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -1.094 11.763 -13.520 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -0.486 10.860 -12.147 1.00 1.00 H new ATOM 0 HD2 ARG A 91 0.400 9.101 -13.701 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -0.198 10.015 -15.072 1.00 1.00 H new ATOM 0 HE ARG A 91 1.437 11.760 -13.524 1.00 1.00 H new ATOM 0 HH11 ARG A 91 1.887 8.889 -15.543 1.00 1.00 H new ATOM 0 HH12 ARG A 91 3.544 9.348 -15.948 1.00 1.00 H new ATOM 0 HH21 ARG A 91 3.533 12.255 -14.094 1.00 1.00 H new ATOM 0 HH22 ARG A 91 4.437 11.176 -15.161 1.00 1.00 H new ATOM 332 N GLN A 92 -5.462 10.142 -13.411 1.00 1.00 N ATOM 333 CA GLN A 92 -6.755 9.495 -13.671 1.00 1.00 C ATOM 334 C GLN A 92 -6.571 8.052 -14.210 1.00 1.00 C ATOM 335 O GLN A 92 -5.814 7.870 -15.173 1.00 1.00 O ATOM 336 CB GLN A 92 -7.536 10.360 -14.676 1.00 1.00 C ATOM 337 CG GLN A 92 -8.998 9.918 -14.794 1.00 1.00 C ATOM 338 CD GLN A 92 -9.767 10.726 -15.840 1.00 1.00 C ATOM 339 OE1 GLN A 92 -9.637 10.519 -17.040 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.595 11.671 -15.440 1.00 1.00 N ATOM 0 H GLN A 92 -5.286 10.943 -14.017 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.312 9.413 -12.738 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -7.496 11.404 -14.365 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.059 10.301 -15.654 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.035 8.861 -15.056 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.486 10.024 -13.825 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.715 11.856 -14.444 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.116 12.217 -16.126 1.00 1.00 H new ATOM 349 N PRO A 93 -7.246 7.024 -13.648 1.00 1.00 N ATOM 350 CA PRO A 93 -7.243 5.662 -14.192 1.00 1.00 C ATOM 351 C PRO A 93 -7.780 5.580 -15.630 1.00 1.00 C ATOM 352 O PRO A 93 -8.728 6.283 -15.985 1.00 1.00 O ATOM 353 CB PRO A 93 -8.118 4.827 -13.250 1.00 1.00 C ATOM 354 CG PRO A 93 -8.197 5.641 -11.965 1.00 1.00 C ATOM 355 CD PRO A 93 -8.035 7.084 -12.427 1.00 1.00 C ATOM 0 HA PRO A 93 -6.218 5.295 -14.247 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -9.108 4.661 -13.674 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.680 3.845 -13.070 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.149 5.490 -11.456 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -7.412 5.357 -11.264 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.005 7.547 -12.611 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.534 7.684 -11.667 1.00 1.00 H new ATOM 363 N ALA A 94 -7.244 4.664 -16.442 1.00 1.00 N ATOM 364 CA ALA A 94 -7.671 4.469 -17.837 1.00 1.00 C ATOM 365 C ALA A 94 -9.151 4.048 -17.970 1.00 1.00 C ATOM 366 O ALA A 94 -9.857 4.521 -18.866 1.00 1.00 O ATOM 367 CB ALA A 94 -6.739 3.438 -18.486 1.00 1.00 C ATOM 0 H ALA A 94 -6.498 4.032 -16.152 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.600 5.426 -18.354 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.038 3.278 -19.522 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.713 3.806 -18.457 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.802 2.496 -17.941 1.00 1.00 H new ATOM 373 N TRP A 95 -9.643 3.202 -17.055 1.00 1.00 N ATOM 374 CA TRP A 95 -11.049 2.765 -16.993 1.00 1.00 C ATOM 375 C TRP A 95 -12.034 3.878 -16.596 1.00 1.00 C ATOM 376 O TRP A 95 -13.228 3.760 -16.880 1.00 1.00 O ATOM 377 CB TRP A 95 -11.184 1.567 -16.038 1.00 1.00 C ATOM 378 CG TRP A 95 -10.546 1.689 -14.690 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.290 1.283 -14.388 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.132 2.150 -13.431 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.044 1.485 -13.046 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.145 2.004 -12.406 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.406 2.624 -13.032 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.389 2.328 -11.067 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.662 2.940 -11.685 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.660 2.802 -10.712 1.00 1.00 C ATOM 0 H TRP A 95 -9.065 2.793 -16.321 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.323 2.473 -18.007 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.246 1.370 -15.892 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.763 0.692 -16.533 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.587 0.864 -15.092 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.158 1.276 -12.586 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.187 2.744 -13.768 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.615 2.215 -10.323 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.641 3.293 -11.396 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.869 3.062 -9.685 1.00 1.00 H new ATOM 397 N LEU A 96 -11.559 4.972 -15.986 1.00 1.00 N ATOM 398 CA LEU A 96 -12.411 6.079 -15.536 1.00 1.00 C ATOM 399 C LEU A 96 -12.995 6.920 -16.694 1.00 1.00 C ATOM 400 O LEU A 96 -13.988 7.627 -16.517 1.00 1.00 O ATOM 401 CB LEU A 96 -11.609 6.989 -14.586 1.00 1.00 C ATOM 402 CG LEU A 96 -12.499 7.567 -13.472 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.558 6.598 -12.291 1.00 1.00 C ATOM 404 CD2 LEU A 96 -11.975 8.903 -12.967 1.00 1.00 C ATOM 0 H LEU A 96 -10.568 5.114 -15.790 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.261 5.632 -15.020 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.791 6.422 -14.142 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.160 7.804 -15.154 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.491 7.714 -13.899 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.190 7.017 -11.508 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -12.973 5.646 -12.622 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.553 6.440 -11.900 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -12.631 9.278 -12.181 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -10.969 8.772 -12.568 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -11.949 9.618 -13.789 1.00 1.00 H new ATOM 416 N GLY A 97 -12.382 6.859 -17.881 1.00 1.00 N ATOM 417 CA GLY A 97 -12.657 7.731 -19.033 1.00 1.00 C ATOM 418 C GLY A 97 -13.861 7.330 -19.896 1.00 1.00 C ATOM 419 O GLY A 97 -13.730 7.271 -21.121 1.00 1.00 O ATOM 0 H GLY A 97 -11.651 6.174 -18.075 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.816 8.746 -18.668 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.771 7.756 -19.667 1.00 1.00 H new ATOM 423 N ASN A 98 -15.019 7.038 -19.288 1.00 1.00 N ATOM 424 CA ASN A 98 -16.249 6.691 -20.014 1.00 1.00 C ATOM 425 C ASN A 98 -17.530 7.221 -19.335 1.00 1.00 C ATOM 426 O ASN A 98 -18.223 8.058 -19.914 1.00 1.00 O ATOM 427 CB ASN A 98 -16.283 5.162 -20.219 1.00 1.00 C ATOM 428 CG ASN A 98 -17.470 4.725 -21.065 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.519 4.343 -20.566 1.00 1.00 O ATOM 430 ND2 ASN A 98 -17.352 4.782 -22.374 1.00 1.00 N ATOM 0 H ASN A 98 -15.130 7.036 -18.274 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.231 7.189 -20.983 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.358 4.840 -20.698 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.328 4.667 -19.249 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -18.134 4.508 -22.969 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -16.479 5.100 -22.794 1.00 1.00 H new ATOM 437 N ASP A 99 -17.838 6.770 -18.113 1.00 1.00 N ATOM 438 CA ASP A 99 -19.061 7.141 -17.378 1.00 1.00 C ATOM 439 C ASP A 99 -18.893 6.917 -15.858 1.00 1.00 C ATOM 440 O ASP A 99 -19.179 5.817 -15.378 1.00 1.00 O ATOM 441 CB ASP A 99 -20.263 6.345 -17.922 1.00 1.00 C ATOM 442 CG ASP A 99 -21.575 6.667 -17.179 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.725 7.796 -16.648 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.483 5.800 -17.151 1.00 1.00 O ATOM 0 H ASP A 99 -17.238 6.127 -17.596 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.245 8.204 -17.532 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.388 6.563 -18.983 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -20.055 5.278 -17.838 1.00 1.00 H new ATOM 449 N PRO A 100 -18.411 7.920 -15.090 1.00 1.00 N ATOM 450 CA PRO A 100 -18.134 7.819 -13.651 1.00 1.00 C ATOM 451 C PRO A 100 -19.171 7.077 -12.801 1.00 1.00 C ATOM 452 O PRO A 100 -18.806 6.310 -11.907 1.00 1.00 O ATOM 453 CB PRO A 100 -17.913 9.252 -13.179 1.00 1.00 C ATOM 454 CG PRO A 100 -17.286 9.912 -14.403 1.00 1.00 C ATOM 455 CD PRO A 100 -18.000 9.234 -15.571 1.00 1.00 C ATOM 0 HA PRO A 100 -17.260 7.183 -13.511 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.848 9.733 -12.893 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -17.254 9.296 -12.312 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -17.446 10.990 -14.405 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -16.209 9.749 -14.441 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.862 9.818 -15.892 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.338 9.144 -16.432 1.00 1.00 H new ATOM 463 N ALA A 101 -20.464 7.260 -13.076 1.00 1.00 N ATOM 464 CA ALA A 101 -21.532 6.628 -12.309 1.00 1.00 C ATOM 465 C ALA A 101 -21.566 5.085 -12.394 1.00 1.00 C ATOM 466 O ALA A 101 -22.114 4.446 -11.492 1.00 1.00 O ATOM 467 CB ALA A 101 -22.864 7.247 -12.742 1.00 1.00 C ATOM 0 H ALA A 101 -20.797 7.851 -13.837 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.337 6.824 -11.255 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.678 6.789 -12.180 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.847 8.319 -12.547 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -23.016 7.074 -13.807 1.00 1.00 H new ATOM 473 N ALA A 102 -20.958 4.478 -13.421 1.00 1.00 N ATOM 474 CA ALA A 102 -20.867 3.025 -13.574 1.00 1.00 C ATOM 475 C ALA A 102 -19.934 2.346 -12.546 1.00 1.00 C ATOM 476 O ALA A 102 -20.081 1.149 -12.283 1.00 1.00 O ATOM 477 CB ALA A 102 -20.410 2.721 -15.008 1.00 1.00 C ATOM 0 H ALA A 102 -20.510 4.992 -14.179 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.855 2.607 -13.381 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.335 1.642 -15.145 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.134 3.127 -15.714 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.436 3.178 -15.184 1.00 1.00 H new ATOM 483 N PHE A 103 -18.981 3.091 -11.966 1.00 1.00 N ATOM 484 CA PHE A 103 -17.947 2.568 -11.056 1.00 1.00 C ATOM 485 C PHE A 103 -17.696 3.434 -9.803 1.00 1.00 C ATOM 486 O PHE A 103 -16.879 3.060 -8.964 1.00 1.00 O ATOM 487 CB PHE A 103 -16.670 2.252 -11.858 1.00 1.00 C ATOM 488 CG PHE A 103 -16.334 3.259 -12.930 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.832 4.517 -12.565 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.600 2.971 -14.283 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.607 5.490 -13.546 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.385 3.955 -15.264 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.894 5.216 -14.895 1.00 1.00 C ATOM 0 H PHE A 103 -18.905 4.097 -12.119 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.325 1.639 -10.629 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.830 2.184 -11.166 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.781 1.272 -12.321 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.619 4.735 -11.529 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.968 1.996 -14.566 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.211 6.455 -13.266 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.598 3.740 -16.301 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.737 5.976 -15.646 1.00 1.00 H new ATOM 503 N LEU A 104 -18.371 4.577 -9.630 1.00 1.00 N ATOM 504 CA LEU A 104 -18.368 5.331 -8.362 1.00 1.00 C ATOM 505 C LEU A 104 -18.893 4.436 -7.227 1.00 1.00 C ATOM 506 O LEU A 104 -19.901 3.747 -7.400 1.00 1.00 O ATOM 507 CB LEU A 104 -19.259 6.584 -8.485 1.00 1.00 C ATOM 508 CG LEU A 104 -18.487 7.851 -8.885 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.457 8.948 -9.321 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.655 8.400 -7.720 1.00 1.00 C ATOM 0 H LEU A 104 -18.935 5.008 -10.362 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.347 5.642 -8.139 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.038 6.395 -9.224 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.759 6.759 -7.532 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.824 7.571 -9.704 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.896 9.839 -9.601 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.038 8.601 -10.175 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.130 9.187 -8.498 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.124 9.296 -8.042 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.314 8.648 -6.888 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.935 7.647 -7.400 1.00 1.00 H new ATOM 522 N ILE A 105 -18.244 4.467 -6.060 1.00 1.00 N ATOM 523 CA ILE A 105 -18.761 3.797 -4.857 1.00 1.00 C ATOM 524 C ILE A 105 -20.047 4.518 -4.413 1.00 1.00 C ATOM 525 O ILE A 105 -20.053 5.730 -4.183 1.00 1.00 O ATOM 526 CB ILE A 105 -17.702 3.707 -3.738 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.465 2.913 -4.225 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.343 2.991 -2.534 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.279 3.044 -3.269 1.00 1.00 C ATOM 0 H ILE A 105 -17.357 4.950 -5.920 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.004 2.760 -5.091 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.372 4.707 -3.457 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.730 1.861 -4.330 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.173 3.269 -5.213 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.615 2.914 -1.727 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -19.207 3.560 -2.190 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.662 1.992 -2.832 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.436 2.470 -3.654 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.995 4.093 -3.184 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.559 2.663 -2.287 1.00 1.00 H new ATOM 541 N GLN A 106 -21.145 3.762 -4.342 1.00 1.00 N ATOM 542 CA GLN A 106 -22.511 4.249 -4.126 1.00 1.00 C ATOM 543 C GLN A 106 -23.327 3.242 -3.282 1.00 1.00 C ATOM 544 O GLN A 106 -23.026 2.044 -3.324 1.00 1.00 O ATOM 545 CB GLN A 106 -23.150 4.534 -5.505 1.00 1.00 C ATOM 546 CG GLN A 106 -23.290 3.299 -6.418 1.00 1.00 C ATOM 547 CD GLN A 106 -23.514 3.691 -7.881 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.632 3.862 -8.351 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.457 3.844 -8.652 1.00 1.00 N ATOM 0 H GLN A 106 -21.105 2.747 -4.438 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.500 5.176 -3.553 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -24.138 4.968 -5.350 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.550 5.284 -6.020 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.392 2.687 -6.340 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -24.124 2.687 -6.075 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.522 3.704 -8.269 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.574 4.103 -9.632 1.00 1.00 H new ATOM 558 N PRO A 107 -24.341 3.685 -2.511 1.00 1.00 N ATOM 559 CA PRO A 107 -25.104 2.798 -1.633 1.00 1.00 C ATOM 560 C PRO A 107 -25.957 1.793 -2.431 1.00 1.00 C ATOM 561 O PRO A 107 -26.599 2.143 -3.424 1.00 1.00 O ATOM 562 CB PRO A 107 -25.952 3.726 -0.755 1.00 1.00 C ATOM 563 CG PRO A 107 -26.123 4.979 -1.607 1.00 1.00 C ATOM 564 CD PRO A 107 -24.803 5.061 -2.372 1.00 1.00 C ATOM 0 HA PRO A 107 -24.451 2.173 -1.024 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -26.914 3.275 -0.509 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -25.454 3.949 0.189 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.975 4.895 -2.281 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -26.289 5.864 -0.993 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.944 5.527 -3.347 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -24.075 5.666 -1.832 1.00 1.00 H new ATOM 572 N ASP A 108 -25.978 0.537 -1.970 1.00 1.00 N ATOM 573 CA ASP A 108 -26.699 -0.586 -2.592 1.00 1.00 C ATOM 574 C ASP A 108 -28.210 -0.349 -2.813 1.00 1.00 C ATOM 575 O ASP A 108 -28.803 -0.898 -3.747 1.00 1.00 O ATOM 576 CB ASP A 108 -26.474 -1.844 -1.739 1.00 1.00 C ATOM 577 CG ASP A 108 -27.066 -3.104 -2.389 1.00 1.00 C ATOM 578 OD1 ASP A 108 -26.519 -3.567 -3.419 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.058 -3.658 -1.854 1.00 1.00 O ATOM 0 H ASP A 108 -25.477 0.262 -1.125 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.288 -0.703 -3.595 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.405 -1.987 -1.582 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.924 -1.699 -0.757 1.00 1.00 H new ATOM 584 N LEU A 109 -28.817 0.502 -1.980 1.00 1.00 N ATOM 585 CA LEU A 109 -30.189 0.990 -2.054 1.00 1.00 C ATOM 586 C LEU A 109 -30.191 2.487 -1.671 1.00 1.00 C ATOM 587 O LEU A 109 -29.511 2.848 -0.706 1.00 1.00 O ATOM 588 CB LEU A 109 -31.044 0.098 -1.129 1.00 1.00 C ATOM 589 CG LEU A 109 -32.575 0.226 -1.254 1.00 1.00 C ATOM 590 CD1 LEU A 109 -33.247 -1.038 -0.711 1.00 1.00 C ATOM 591 CD2 LEU A 109 -33.150 1.401 -0.462 1.00 1.00 C ATOM 0 H LEU A 109 -28.322 0.894 -1.179 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.619 0.927 -3.054 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -30.774 -0.941 -1.317 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.769 0.317 -0.097 1.00 1.00 H new ATOM 0 HG LEU A 109 -32.773 0.382 -2.314 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -34.329 -0.942 -0.802 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -32.910 -1.903 -1.282 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -32.981 -1.170 0.338 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -34.232 1.434 -0.593 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -32.916 1.276 0.595 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -32.712 2.332 -0.823 1.00 1.00 H new ATOM 603 N PRO A 110 -30.907 3.373 -2.396 1.00 1.00 N ATOM 604 CA PRO A 110 -30.907 4.824 -2.161 1.00 1.00 C ATOM 605 C PRO A 110 -31.685 5.240 -0.897 1.00 1.00 C ATOM 606 O PRO A 110 -32.797 5.772 -0.944 1.00 1.00 O ATOM 607 CB PRO A 110 -31.440 5.441 -3.463 1.00 1.00 C ATOM 608 CG PRO A 110 -32.393 4.366 -3.986 1.00 1.00 C ATOM 609 CD PRO A 110 -31.686 3.070 -3.591 1.00 1.00 C ATOM 0 HA PRO A 110 -29.906 5.195 -1.941 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -31.955 6.384 -3.282 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -30.637 5.648 -4.170 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -33.380 4.444 -3.531 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -32.533 4.439 -5.065 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -32.409 2.278 -3.393 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -31.041 2.719 -4.396 1.00 1.00 H new ATOM 617 N ALA A 111 -31.061 4.978 0.253 1.00 1.00 N ATOM 618 CA ALA A 111 -31.571 5.237 1.606 1.00 1.00 C ATOM 619 C ALA A 111 -30.443 5.671 2.573 1.00 1.00 C ATOM 620 O ALA A 111 -30.401 5.260 3.735 1.00 1.00 O ATOM 621 CB ALA A 111 -32.344 3.993 2.071 1.00 1.00 C ATOM 0 H ALA A 111 -30.133 4.555 0.269 1.00 1.00 H new ATOM 0 HA ALA A 111 -32.258 6.083 1.598 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -32.733 4.161 3.075 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -33.172 3.803 1.388 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -31.676 3.132 2.080 1.00 1.00 H new ATOM 627 N ILE A 112 -29.519 6.493 2.049 1.00 1.00 N ATOM 628 CA ILE A 112 -28.293 7.019 2.688 1.00 1.00 C ATOM 629 C ILE A 112 -27.631 6.042 3.688 1.00 1.00 C ATOM 630 O ILE A 112 -27.489 6.291 4.890 1.00 1.00 O ATOM 631 CB ILE A 112 -28.528 8.474 3.178 1.00 1.00 C ATOM 632 CG1 ILE A 112 -27.252 9.229 3.614 1.00 1.00 C ATOM 633 CG2 ILE A 112 -29.595 8.597 4.281 1.00 1.00 C ATOM 634 CD1 ILE A 112 -26.192 9.340 2.511 1.00 1.00 C ATOM 0 H ILE A 112 -29.614 6.836 1.093 1.00 1.00 H new ATOM 0 HA ILE A 112 -27.508 7.091 1.935 1.00 1.00 H new ATOM 0 HB ILE A 112 -28.902 8.960 2.277 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -27.528 10.231 3.942 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -26.816 8.721 4.474 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -29.701 9.643 4.570 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -30.549 8.225 3.907 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -29.291 8.010 5.148 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -25.326 9.882 2.892 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -25.886 8.342 2.198 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -26.609 9.875 1.658 1.00 1.00 H new ATOM 646 N LEU A 113 -27.248 4.878 3.148 1.00 1.00 N ATOM 647 CA LEU A 113 -26.733 3.732 3.919 1.00 1.00 C ATOM 648 C LEU A 113 -25.342 3.970 4.552 1.00 1.00 C ATOM 649 O LEU A 113 -25.025 3.356 5.574 1.00 1.00 O ATOM 650 CB LEU A 113 -26.674 2.476 3.026 1.00 1.00 C ATOM 651 CG LEU A 113 -28.014 2.011 2.420 1.00 1.00 C ATOM 652 CD1 LEU A 113 -27.769 0.766 1.562 1.00 1.00 C ATOM 653 CD2 LEU A 113 -29.059 1.666 3.482 1.00 1.00 C ATOM 0 H LEU A 113 -27.287 4.700 2.144 1.00 1.00 H new ATOM 0 HA LEU A 113 -27.433 3.593 4.743 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -25.977 2.667 2.210 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -26.260 1.656 3.614 1.00 1.00 H new ATOM 0 HG LEU A 113 -28.402 2.839 1.827 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -28.712 0.431 1.130 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -27.069 1.007 0.762 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -27.352 -0.027 2.183 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -29.980 1.346 2.995 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -28.684 0.861 4.114 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -29.259 2.545 4.095 1.00 1.00 H new ATOM 665 N GLU A 114 -24.521 4.846 3.956 1.00 1.00 N ATOM 666 CA GLU A 114 -23.145 5.182 4.382 1.00 1.00 C ATOM 667 C GLU A 114 -22.689 6.590 3.946 1.00 1.00 C ATOM 668 O GLU A 114 -21.887 7.202 4.690 1.00 1.00 O ATOM 669 CB GLU A 114 -22.148 4.108 3.899 1.00 1.00 C ATOM 670 CG GLU A 114 -22.037 3.936 2.373 1.00 1.00 C ATOM 671 CD GLU A 114 -21.032 2.816 2.021 1.00 1.00 C ATOM 672 OE1 GLU A 114 -19.806 3.090 1.945 1.00 1.00 O ATOM 673 OE2 GLU A 114 -21.452 1.649 1.817 1.00 1.00 O ATOM 0 H GLU A 114 -24.806 5.366 3.126 1.00 1.00 H new ATOM 0 HA GLU A 114 -23.159 5.195 5.472 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -21.161 4.353 4.291 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -22.435 3.151 4.334 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -23.016 3.697 1.957 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -21.718 4.874 1.919 1.00 1.00 H new TER 680 GLU A 114