USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=7 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 -178:sc= 0 (180deg=-0.00992) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.0279 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -39:sc= 1.28 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= 1.48 K(o=1.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -4.785 10.645 11.047 1.00 1.00 N ATOM 2 CA MET A 71 -5.003 10.920 9.598 1.00 1.00 C ATOM 3 C MET A 71 -5.287 9.616 8.834 1.00 1.00 C ATOM 4 O MET A 71 -4.579 8.625 9.023 1.00 1.00 O ATOM 5 CB MET A 71 -3.805 11.689 8.987 1.00 1.00 C ATOM 6 CG MET A 71 -4.050 12.166 7.543 1.00 1.00 C ATOM 7 SD MET A 71 -2.665 13.066 6.781 1.00 1.00 S ATOM 8 CE MET A 71 -2.736 14.641 7.683 1.00 1.00 C ATOM 0 HA MET A 71 -5.880 11.560 9.502 1.00 1.00 H new ATOM 0 HB2 MET A 71 -3.581 12.553 9.613 1.00 1.00 H new ATOM 0 HB3 MET A 71 -2.925 11.046 9.004 1.00 1.00 H new ATOM 0 HG2 MET A 71 -4.283 11.299 6.925 1.00 1.00 H new ATOM 0 HG3 MET A 71 -4.930 12.809 7.534 1.00 1.00 H new ATOM 0 HE1 MET A 71 -1.968 15.314 7.301 1.00 1.00 H new ATOM 0 HE2 MET A 71 -3.717 15.095 7.546 1.00 1.00 H new ATOM 0 HE3 MET A 71 -2.565 14.461 8.744 1.00 1.00 H new ATOM 20 N SER A 72 -6.313 9.605 7.977 1.00 1.00 N ATOM 21 CA SER A 72 -6.732 8.440 7.169 1.00 1.00 C ATOM 22 C SER A 72 -7.383 8.856 5.836 1.00 1.00 C ATOM 23 O SER A 72 -7.687 10.032 5.613 1.00 1.00 O ATOM 24 CB SER A 72 -7.698 7.559 7.982 1.00 1.00 C ATOM 25 OG SER A 72 -8.862 8.283 8.362 1.00 1.00 O ATOM 0 H SER A 72 -6.896 10.427 7.817 1.00 1.00 H new ATOM 0 HA SER A 72 -5.835 7.871 6.924 1.00 1.00 H new ATOM 0 HB2 SER A 72 -7.985 6.689 7.391 1.00 1.00 H new ATOM 0 HB3 SER A 72 -7.192 7.187 8.873 1.00 1.00 H new ATOM 0 HG SER A 72 -9.458 7.698 8.875 1.00 1.00 H new ATOM 31 N THR A 73 -7.588 7.887 4.933 1.00 1.00 N ATOM 32 CA THR A 73 -8.252 8.074 3.624 1.00 1.00 C ATOM 33 C THR A 73 -9.108 6.853 3.235 1.00 1.00 C ATOM 34 O THR A 73 -8.985 5.785 3.842 1.00 1.00 O ATOM 35 CB THR A 73 -7.231 8.449 2.551 1.00 1.00 C ATOM 36 OG1 THR A 73 -7.879 8.787 1.342 1.00 1.00 O ATOM 37 CG2 THR A 73 -6.183 7.375 2.254 1.00 1.00 C ATOM 0 H THR A 73 -7.291 6.924 5.092 1.00 1.00 H new ATOM 0 HA THR A 73 -8.948 8.908 3.711 1.00 1.00 H new ATOM 0 HB THR A 73 -6.698 9.303 2.970 1.00 1.00 H new ATOM 0 HG1 THR A 73 -7.209 9.026 0.668 1.00 1.00 H new ATOM 0 HG21 THR A 73 -5.504 7.733 1.480 1.00 1.00 H new ATOM 0 HG22 THR A 73 -5.618 7.157 3.160 1.00 1.00 H new ATOM 0 HG23 THR A 73 -6.679 6.468 1.909 1.00 1.00 H new ATOM 45 N VAL A 74 -9.983 7.004 2.234 1.00 1.00 N ATOM 46 CA VAL A 74 -10.923 5.975 1.735 1.00 1.00 C ATOM 47 C VAL A 74 -11.038 6.008 0.198 1.00 1.00 C ATOM 48 O VAL A 74 -10.849 7.068 -0.406 1.00 1.00 O ATOM 49 CB VAL A 74 -12.329 6.136 2.362 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.325 5.809 3.860 1.00 1.00 C ATOM 51 CG2 VAL A 74 -12.940 7.533 2.176 1.00 1.00 C ATOM 0 H VAL A 74 -10.064 7.883 1.723 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.514 5.010 2.035 1.00 1.00 H new ATOM 0 HB VAL A 74 -12.948 5.422 1.818 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.330 5.934 4.262 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.001 4.779 4.007 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -11.641 6.482 4.377 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -13.924 7.565 2.643 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -12.294 8.278 2.641 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.036 7.749 1.112 1.00 1.00 H new ATOM 61 N PRO A 75 -11.371 4.880 -0.464 1.00 1.00 N ATOM 62 CA PRO A 75 -11.647 4.855 -1.902 1.00 1.00 C ATOM 63 C PRO A 75 -12.960 5.577 -2.254 1.00 1.00 C ATOM 64 O PRO A 75 -13.840 5.779 -1.416 1.00 1.00 O ATOM 65 CB PRO A 75 -11.676 3.370 -2.285 1.00 1.00 C ATOM 66 CG PRO A 75 -12.166 2.695 -1.006 1.00 1.00 C ATOM 67 CD PRO A 75 -11.533 3.542 0.098 1.00 1.00 C ATOM 0 HA PRO A 75 -10.884 5.393 -2.464 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.347 3.182 -3.123 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.690 3.010 -2.579 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.254 2.696 -0.941 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.844 1.655 -0.951 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.167 3.565 0.984 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.572 3.129 0.405 1.00 1.00 H new ATOM 75 N LYS A 76 -13.087 5.923 -3.541 1.00 1.00 N ATOM 76 CA LYS A 76 -14.263 6.588 -4.146 1.00 1.00 C ATOM 77 C LYS A 76 -14.782 5.868 -5.398 1.00 1.00 C ATOM 78 O LYS A 76 -15.966 5.965 -5.707 1.00 1.00 O ATOM 79 CB LYS A 76 -13.959 8.065 -4.439 1.00 1.00 C ATOM 80 CG LYS A 76 -13.778 8.913 -3.167 1.00 1.00 C ATOM 81 CD LYS A 76 -13.509 10.399 -3.473 1.00 1.00 C ATOM 82 CE LYS A 76 -14.637 11.144 -4.211 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.840 11.364 -3.352 1.00 1.00 N ATOM 0 H LYS A 76 -12.349 5.743 -4.221 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.067 6.535 -3.412 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.054 8.130 -5.042 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.770 8.484 -5.035 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.673 8.830 -2.550 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.950 8.511 -2.583 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.312 10.915 -2.533 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.600 10.469 -4.071 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.264 12.107 -4.560 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.926 10.575 -5.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.568 11.869 -3.897 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -16.216 10.446 -3.039 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.574 11.931 -2.521 1.00 1.00 H new ATOM 97 N TYR A 77 -13.938 5.095 -6.081 1.00 1.00 N ATOM 98 CA TYR A 77 -14.254 4.438 -7.356 1.00 1.00 C ATOM 99 C TYR A 77 -13.684 3.015 -7.367 1.00 1.00 C ATOM 100 O TYR A 77 -12.606 2.782 -6.816 1.00 1.00 O ATOM 101 CB TYR A 77 -13.653 5.261 -8.512 1.00 1.00 C ATOM 102 CG TYR A 77 -13.913 6.759 -8.487 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.094 7.594 -7.702 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.929 7.326 -9.278 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.310 8.985 -7.671 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.122 8.725 -9.277 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.326 9.555 -8.461 1.00 1.00 C ATOM 108 OH TYR A 77 -14.527 10.904 -8.425 1.00 1.00 O ATOM 0 H TYR A 77 -12.990 4.901 -5.757 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.335 4.379 -7.479 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.575 5.102 -8.519 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.040 4.864 -9.450 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.293 7.163 -7.119 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.560 6.693 -9.884 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.697 9.614 -7.042 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.884 9.162 -9.905 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.263 11.141 -9.026 1.00 1.00 H new ATOM 118 N ARG A 78 -14.375 2.073 -8.017 1.00 1.00 N ATOM 119 CA ARG A 78 -13.939 0.679 -8.183 1.00 1.00 C ATOM 120 C ARG A 78 -14.386 0.121 -9.536 1.00 1.00 C ATOM 121 O ARG A 78 -15.580 0.045 -9.817 1.00 1.00 O ATOM 122 CB ARG A 78 -14.471 -0.166 -7.010 1.00 1.00 C ATOM 123 CG ARG A 78 -13.818 -1.556 -6.986 1.00 1.00 C ATOM 124 CD ARG A 78 -14.197 -2.343 -5.726 1.00 1.00 C ATOM 125 NE ARG A 78 -13.267 -3.473 -5.521 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.385 -4.473 -4.664 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.416 -4.600 -3.878 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.446 -5.373 -4.587 1.00 1.00 N ATOM 0 H ARG A 78 -15.277 2.262 -8.454 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.850 0.638 -8.172 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.273 0.348 -6.069 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.553 -0.271 -7.095 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.124 -2.116 -7.870 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.734 -1.449 -7.035 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.174 -1.684 -4.858 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.217 -2.716 -5.816 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.435 -3.483 -6.111 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.170 -3.913 -3.910 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.470 -5.386 -3.230 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.624 -5.305 -5.187 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.533 -6.146 -3.927 1.00 1.00 H new ATOM 142 N ASP A 79 -13.424 -0.287 -10.359 1.00 1.00 N ATOM 143 CA ASP A 79 -13.649 -0.925 -11.656 1.00 1.00 C ATOM 144 C ASP A 79 -14.351 -2.295 -11.500 1.00 1.00 C ATOM 145 O ASP A 79 -13.750 -3.203 -10.919 1.00 1.00 O ATOM 146 CB ASP A 79 -12.294 -1.125 -12.341 1.00 1.00 C ATOM 147 CG ASP A 79 -12.445 -1.967 -13.615 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.286 -1.619 -14.478 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.765 -3.012 -13.709 1.00 1.00 O ATOM 0 H ASP A 79 -12.434 -0.180 -10.136 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.296 -0.283 -12.254 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.861 -0.156 -12.590 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.604 -1.616 -11.655 1.00 1.00 H new ATOM 154 N PRO A 80 -15.575 -2.508 -12.023 1.00 1.00 N ATOM 155 CA PRO A 80 -16.279 -3.784 -11.890 1.00 1.00 C ATOM 156 C PRO A 80 -15.656 -4.926 -12.720 1.00 1.00 C ATOM 157 O PRO A 80 -15.901 -6.098 -12.423 1.00 1.00 O ATOM 158 CB PRO A 80 -17.725 -3.496 -12.322 1.00 1.00 C ATOM 159 CG PRO A 80 -17.572 -2.347 -13.316 1.00 1.00 C ATOM 160 CD PRO A 80 -16.404 -1.549 -12.736 1.00 1.00 C ATOM 0 HA PRO A 80 -16.215 -4.144 -10.863 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.188 -4.368 -12.783 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.350 -3.214 -11.474 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.355 -2.708 -14.321 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.479 -1.746 -13.382 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.838 -1.056 -13.527 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.761 -0.768 -12.065 1.00 1.00 H new ATOM 168 N ALA A 81 -14.856 -4.613 -13.747 1.00 1.00 N ATOM 169 CA ALA A 81 -14.251 -5.605 -14.639 1.00 1.00 C ATOM 170 C ALA A 81 -13.064 -6.363 -14.003 1.00 1.00 C ATOM 171 O ALA A 81 -12.858 -7.542 -14.314 1.00 1.00 O ATOM 172 CB ALA A 81 -13.838 -4.885 -15.930 1.00 1.00 C ATOM 0 H ALA A 81 -14.609 -3.652 -13.983 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.988 -6.379 -14.851 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.383 -5.600 -16.616 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.718 -4.443 -16.398 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.119 -4.100 -15.695 1.00 1.00 H new ATOM 178 N THR A 82 -12.306 -5.721 -13.103 1.00 1.00 N ATOM 179 CA THR A 82 -11.084 -6.278 -12.477 1.00 1.00 C ATOM 180 C THR A 82 -11.031 -6.150 -10.949 1.00 1.00 C ATOM 181 O THR A 82 -10.244 -6.845 -10.303 1.00 1.00 O ATOM 182 CB THR A 82 -9.810 -5.651 -13.051 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.714 -4.278 -12.752 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.715 -5.866 -14.561 1.00 1.00 C ATOM 0 H THR A 82 -12.525 -4.779 -12.778 1.00 1.00 H new ATOM 0 HA THR A 82 -11.135 -7.339 -12.720 1.00 1.00 H new ATOM 0 HB THR A 82 -8.972 -6.158 -12.572 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.600 -3.865 -12.822 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.800 -5.409 -14.937 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.702 -6.934 -14.776 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.576 -5.408 -15.049 1.00 1.00 H new ATOM 192 N GLY A 83 -11.851 -5.278 -10.349 1.00 1.00 N ATOM 193 CA GLY A 83 -11.904 -5.023 -8.902 1.00 1.00 C ATOM 194 C GLY A 83 -10.951 -3.927 -8.401 1.00 1.00 C ATOM 195 O GLY A 83 -10.966 -3.629 -7.205 1.00 1.00 O ATOM 0 H GLY A 83 -12.518 -4.712 -10.873 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.924 -4.747 -8.634 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.676 -5.950 -8.376 1.00 1.00 H new ATOM 199 N LYS A 84 -10.134 -3.327 -9.277 1.00 1.00 N ATOM 200 CA LYS A 84 -9.183 -2.239 -8.954 1.00 1.00 C ATOM 201 C LYS A 84 -9.892 -0.967 -8.467 1.00 1.00 C ATOM 202 O LYS A 84 -11.000 -0.667 -8.900 1.00 1.00 O ATOM 203 CB LYS A 84 -8.306 -1.953 -10.185 1.00 1.00 C ATOM 204 CG LYS A 84 -7.335 -3.118 -10.422 1.00 1.00 C ATOM 205 CD LYS A 84 -6.494 -2.907 -11.687 1.00 1.00 C ATOM 206 CE LYS A 84 -5.399 -1.847 -11.497 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.539 -1.722 -12.710 1.00 1.00 N ATOM 0 H LYS A 84 -10.111 -3.589 -10.263 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.554 -2.569 -8.127 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -8.935 -1.809 -11.064 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.748 -1.028 -10.037 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.676 -3.223 -9.560 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.897 -4.048 -10.509 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.034 -3.852 -11.975 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -7.147 -2.607 -12.507 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.859 -0.884 -11.275 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -4.782 -2.111 -10.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -3.811 -0.998 -12.546 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.081 -2.635 -12.907 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.125 -1.446 -13.524 1.00 1.00 H new ATOM 221 N THR A 85 -9.243 -0.204 -7.588 1.00 1.00 N ATOM 222 CA THR A 85 -9.827 0.954 -6.872 1.00 1.00 C ATOM 223 C THR A 85 -9.066 2.265 -7.106 1.00 1.00 C ATOM 224 O THR A 85 -7.892 2.270 -7.484 1.00 1.00 O ATOM 225 CB THR A 85 -9.890 0.693 -5.353 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.638 0.238 -4.873 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.946 -0.348 -4.986 1.00 1.00 C ATOM 0 H THR A 85 -8.268 -0.371 -7.340 1.00 1.00 H new ATOM 0 HA THR A 85 -10.830 1.067 -7.284 1.00 1.00 H new ATOM 0 HB THR A 85 -10.157 1.643 -4.891 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.696 0.079 -3.908 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.951 -0.496 -3.906 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.927 -0.000 -5.309 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.714 -1.291 -5.481 1.00 1.00 H new ATOM 235 N TRP A 86 -9.748 3.392 -6.857 1.00 1.00 N ATOM 236 CA TRP A 86 -9.194 4.754 -6.903 1.00 1.00 C ATOM 237 C TRP A 86 -9.942 5.681 -5.921 1.00 1.00 C ATOM 238 O TRP A 86 -11.042 5.357 -5.467 1.00 1.00 O ATOM 239 CB TRP A 86 -9.237 5.243 -8.360 1.00 1.00 C ATOM 240 CG TRP A 86 -8.729 6.629 -8.610 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.490 7.087 -8.320 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.437 7.760 -9.202 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.404 8.427 -8.644 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.581 8.901 -9.175 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.728 7.936 -9.741 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.007 10.169 -9.595 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.174 9.209 -10.141 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.329 10.326 -10.044 1.00 1.00 C ATOM 0 H TRP A 86 -10.737 3.380 -6.609 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.154 4.763 -6.575 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.657 4.551 -8.970 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.268 5.189 -8.709 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.690 6.496 -7.899 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.569 8.996 -8.506 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.382 7.083 -9.848 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.331 11.011 -9.574 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.176 9.328 -10.526 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.695 11.305 -10.314 1.00 1.00 H new ATOM 259 N SER A 87 -9.380 6.848 -5.595 1.00 1.00 N ATOM 260 CA SER A 87 -9.848 7.730 -4.502 1.00 1.00 C ATOM 261 C SER A 87 -9.929 9.228 -4.834 1.00 1.00 C ATOM 262 O SER A 87 -9.927 10.061 -3.925 1.00 1.00 O ATOM 263 CB SER A 87 -8.934 7.491 -3.289 1.00 1.00 C ATOM 264 OG SER A 87 -7.604 7.872 -3.610 1.00 1.00 O ATOM 0 H SER A 87 -8.569 7.221 -6.089 1.00 1.00 H new ATOM 0 HA SER A 87 -10.885 7.460 -4.302 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.291 8.065 -2.434 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.962 6.440 -3.002 1.00 1.00 H new ATOM 0 HG SER A 87 -7.024 7.720 -2.835 1.00 1.00 H new ATOM 270 N GLY A 88 -10.015 9.601 -6.113 1.00 1.00 N ATOM 271 CA GLY A 88 -10.290 10.992 -6.524 1.00 1.00 C ATOM 272 C GLY A 88 -9.078 11.933 -6.529 1.00 1.00 C ATOM 273 O GLY A 88 -9.258 13.153 -6.529 1.00 1.00 O ATOM 0 H GLY A 88 -9.898 8.956 -6.894 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.721 10.978 -7.525 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -11.046 11.406 -5.857 1.00 1.00 H new ATOM 277 N ARG A 89 -7.852 11.387 -6.499 1.00 1.00 N ATOM 278 CA ARG A 89 -6.579 12.134 -6.432 1.00 1.00 C ATOM 279 C ARG A 89 -5.487 11.537 -7.330 1.00 1.00 C ATOM 280 O ARG A 89 -5.557 10.364 -7.700 1.00 1.00 O ATOM 281 CB ARG A 89 -6.146 12.252 -4.957 1.00 1.00 C ATOM 282 CG ARG A 89 -5.729 10.914 -4.314 1.00 1.00 C ATOM 283 CD ARG A 89 -5.965 10.916 -2.799 1.00 1.00 C ATOM 284 NE ARG A 89 -7.411 10.881 -2.501 1.00 1.00 N ATOM 285 CZ ARG A 89 -8.046 11.390 -1.463 1.00 1.00 C ATOM 286 NH1 ARG A 89 -7.426 11.970 -0.476 1.00 1.00 N ATOM 287 NH2 ARG A 89 -9.344 11.316 -1.421 1.00 1.00 N ATOM 0 H ARG A 89 -7.711 10.377 -6.521 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.739 13.135 -6.831 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.312 12.951 -4.889 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -6.967 12.679 -4.381 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -6.293 10.100 -4.769 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -4.675 10.725 -4.518 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.474 10.054 -2.347 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -5.518 11.806 -2.356 1.00 1.00 H new ATOM 0 HE ARG A 89 -7.994 10.401 -3.187 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -6.409 12.044 -0.486 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -7.957 12.350 0.307 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -9.854 10.870 -2.183 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -9.851 11.704 -0.626 1.00 1.00 H new ATOM 301 N GLY A 90 -4.483 12.340 -7.679 1.00 1.00 N ATOM 302 CA GLY A 90 -3.481 11.986 -8.698 1.00 1.00 C ATOM 303 C GLY A 90 -4.083 11.862 -10.111 1.00 1.00 C ATOM 304 O GLY A 90 -5.220 12.275 -10.356 1.00 1.00 O ATOM 0 H GLY A 90 -4.336 13.260 -7.264 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.697 12.743 -8.708 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.010 11.042 -8.425 1.00 1.00 H new ATOM 308 N ARG A 91 -3.313 11.303 -11.056 1.00 1.00 N ATOM 309 CA ARG A 91 -3.768 11.034 -12.435 1.00 1.00 C ATOM 310 C ARG A 91 -4.978 10.084 -12.457 1.00 1.00 C ATOM 311 O ARG A 91 -4.992 9.059 -11.772 1.00 1.00 O ATOM 312 CB ARG A 91 -2.591 10.507 -13.263 1.00 1.00 C ATOM 313 CG ARG A 91 -2.938 10.244 -14.739 1.00 1.00 C ATOM 314 CD ARG A 91 -1.699 9.895 -15.575 1.00 1.00 C ATOM 315 NE ARG A 91 -1.101 8.597 -15.188 1.00 1.00 N ATOM 316 CZ ARG A 91 0.035 8.089 -15.633 1.00 1.00 C ATOM 317 NH1 ARG A 91 0.777 8.712 -16.505 1.00 1.00 N ATOM 318 NH2 ARG A 91 0.451 6.932 -15.204 1.00 1.00 N ATOM 0 H ARG A 91 -2.347 11.021 -10.887 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.114 11.964 -12.887 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -1.774 11.227 -13.214 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -2.229 9.582 -12.814 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -3.657 9.427 -14.801 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -3.421 11.126 -15.159 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -1.973 9.865 -16.630 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -0.954 10.683 -15.461 1.00 1.00 H new ATOM 0 HE ARG A 91 -1.618 8.038 -14.509 1.00 1.00 H new ATOM 0 HH11 ARG A 91 0.486 9.621 -16.865 1.00 1.00 H new ATOM 0 HH12 ARG A 91 1.648 8.291 -16.827 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -0.101 6.413 -14.521 1.00 1.00 H new ATOM 0 HH22 ARG A 91 1.329 6.545 -15.551 1.00 1.00 H new ATOM 332 N GLN A 92 -5.981 10.426 -13.266 1.00 1.00 N ATOM 333 CA GLN A 92 -7.211 9.640 -13.442 1.00 1.00 C ATOM 334 C GLN A 92 -6.906 8.230 -14.005 1.00 1.00 C ATOM 335 O GLN A 92 -6.133 8.126 -14.965 1.00 1.00 O ATOM 336 CB GLN A 92 -8.135 10.417 -14.396 1.00 1.00 C ATOM 337 CG GLN A 92 -9.544 9.819 -14.479 1.00 1.00 C ATOM 338 CD GLN A 92 -10.371 10.490 -15.574 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.321 10.122 -16.740 1.00 1.00 O ATOM 340 NE2 GLN A 92 -11.145 11.509 -15.257 1.00 1.00 N ATOM 0 H GLN A 92 -5.964 11.275 -13.831 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.695 9.496 -12.476 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.204 11.453 -14.064 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.692 10.431 -15.392 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.476 8.749 -14.677 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -10.047 9.934 -13.519 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -11.198 11.828 -14.290 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.691 11.979 -15.979 1.00 1.00 H new ATOM 349 N PRO A 93 -7.511 7.146 -13.476 1.00 1.00 N ATOM 350 CA PRO A 93 -7.344 5.802 -14.026 1.00 1.00 C ATOM 351 C PRO A 93 -8.076 5.642 -15.369 1.00 1.00 C ATOM 352 O PRO A 93 -9.194 6.129 -15.547 1.00 1.00 O ATOM 353 CB PRO A 93 -7.913 4.862 -12.963 1.00 1.00 C ATOM 354 CG PRO A 93 -8.967 5.706 -12.251 1.00 1.00 C ATOM 355 CD PRO A 93 -8.367 7.111 -12.298 1.00 1.00 C ATOM 0 HA PRO A 93 -6.298 5.584 -14.242 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -8.352 3.971 -13.412 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.139 4.524 -12.273 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.931 5.661 -12.758 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -9.130 5.370 -11.227 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.150 7.867 -12.362 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.795 7.321 -11.394 1.00 1.00 H new ATOM 363 N ALA A 94 -7.462 4.921 -16.314 1.00 1.00 N ATOM 364 CA ALA A 94 -7.964 4.787 -17.689 1.00 1.00 C ATOM 365 C ALA A 94 -9.373 4.166 -17.786 1.00 1.00 C ATOM 366 O ALA A 94 -10.156 4.537 -18.663 1.00 1.00 O ATOM 367 CB ALA A 94 -6.946 3.973 -18.500 1.00 1.00 C ATOM 0 H ALA A 94 -6.596 4.409 -16.146 1.00 1.00 H new ATOM 0 HA ALA A 94 -8.073 5.791 -18.100 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.302 3.863 -19.524 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.986 4.490 -18.503 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.826 2.988 -18.050 1.00 1.00 H new ATOM 373 N TRP A 95 -9.724 3.255 -16.868 1.00 1.00 N ATOM 374 CA TRP A 95 -11.047 2.616 -16.814 1.00 1.00 C ATOM 375 C TRP A 95 -12.208 3.568 -16.475 1.00 1.00 C ATOM 376 O TRP A 95 -13.356 3.222 -16.759 1.00 1.00 O ATOM 377 CB TRP A 95 -11.025 1.415 -15.851 1.00 1.00 C ATOM 378 CG TRP A 95 -10.392 1.607 -14.510 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.148 1.197 -14.169 1.00 1.00 C ATOM 380 CD2 TRP A 95 -10.984 2.164 -13.297 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.929 1.451 -12.829 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.031 2.030 -12.240 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.248 2.704 -12.963 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.302 2.432 -10.927 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.523 3.123 -11.649 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.560 2.982 -10.640 1.00 1.00 C ATOM 0 H TRP A 95 -9.091 2.937 -16.134 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.248 2.273 -17.829 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.055 1.094 -15.692 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.509 0.595 -16.350 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.436 0.741 -14.841 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.061 1.237 -12.338 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.009 2.795 -13.724 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.559 2.321 -10.152 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.484 3.557 -11.415 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.789 3.299 -9.633 1.00 1.00 H new ATOM 397 N LEU A 96 -11.945 4.763 -15.923 1.00 1.00 N ATOM 398 CA LEU A 96 -12.996 5.742 -15.601 1.00 1.00 C ATOM 399 C LEU A 96 -13.711 6.321 -16.847 1.00 1.00 C ATOM 400 O LEU A 96 -14.825 6.839 -16.739 1.00 1.00 O ATOM 401 CB LEU A 96 -12.400 6.873 -14.740 1.00 1.00 C ATOM 402 CG LEU A 96 -13.448 7.535 -13.825 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.739 6.676 -12.593 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.944 8.885 -13.328 1.00 1.00 C ATOM 0 H LEU A 96 -11.003 5.077 -15.688 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.765 5.209 -15.042 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.591 6.472 -14.129 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.963 7.629 -15.392 1.00 1.00 H new ATOM 0 HG LEU A 96 -14.355 7.652 -14.419 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.482 7.173 -11.970 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.121 5.705 -12.908 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -12.821 6.537 -12.022 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.696 9.339 -12.683 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.021 8.744 -12.766 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.754 9.538 -14.180 1.00 1.00 H new ATOM 416 N GLY A 97 -13.093 6.229 -18.035 1.00 1.00 N ATOM 417 CA GLY A 97 -13.676 6.643 -19.320 1.00 1.00 C ATOM 418 C GLY A 97 -14.253 8.066 -19.309 1.00 1.00 C ATOM 419 O GLY A 97 -13.527 9.029 -19.046 1.00 1.00 O ATOM 0 H GLY A 97 -12.149 5.855 -18.130 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.911 6.577 -20.093 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -14.466 5.943 -19.592 1.00 1.00 H new ATOM 423 N ASN A 98 -15.557 8.196 -19.593 1.00 1.00 N ATOM 424 CA ASN A 98 -16.276 9.478 -19.695 1.00 1.00 C ATOM 425 C ASN A 98 -17.587 9.527 -18.870 1.00 1.00 C ATOM 426 O ASN A 98 -18.370 10.470 -19.012 1.00 1.00 O ATOM 427 CB ASN A 98 -16.520 9.778 -21.189 1.00 1.00 C ATOM 428 CG ASN A 98 -15.231 10.035 -21.959 1.00 1.00 C ATOM 429 OD1 ASN A 98 -14.575 11.055 -21.799 1.00 1.00 O ATOM 430 ND2 ASN A 98 -14.829 9.132 -22.830 1.00 1.00 N ATOM 0 H ASN A 98 -16.159 7.391 -19.763 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.653 10.255 -19.253 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -17.047 8.938 -21.642 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -17.171 10.648 -21.278 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -13.975 9.285 -23.366 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -15.372 8.279 -22.968 1.00 1.00 H new ATOM 437 N ASP A 99 -17.845 8.533 -18.007 1.00 1.00 N ATOM 438 CA ASP A 99 -19.068 8.441 -17.188 1.00 1.00 C ATOM 439 C ASP A 99 -18.808 7.749 -15.827 1.00 1.00 C ATOM 440 O ASP A 99 -19.111 6.561 -15.668 1.00 1.00 O ATOM 441 CB ASP A 99 -20.180 7.744 -17.992 1.00 1.00 C ATOM 442 CG ASP A 99 -21.512 7.671 -17.220 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.793 8.573 -16.389 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.306 6.732 -17.468 1.00 1.00 O ATOM 0 H ASP A 99 -17.201 7.757 -17.854 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.399 9.451 -16.948 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.336 8.279 -18.929 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.858 6.735 -18.251 1.00 1.00 H new ATOM 449 N PRO A 100 -18.235 8.469 -14.834 1.00 1.00 N ATOM 450 CA PRO A 100 -17.882 7.944 -13.505 1.00 1.00 C ATOM 451 C PRO A 100 -18.962 7.128 -12.782 1.00 1.00 C ATOM 452 O PRO A 100 -18.629 6.229 -12.013 1.00 1.00 O ATOM 453 CB PRO A 100 -17.463 9.159 -12.682 1.00 1.00 C ATOM 454 CG PRO A 100 -16.921 10.127 -13.729 1.00 1.00 C ATOM 455 CD PRO A 100 -17.818 9.863 -14.937 1.00 1.00 C ATOM 0 HA PRO A 100 -17.089 7.208 -13.632 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.306 9.586 -12.139 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.705 8.901 -11.943 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.988 11.162 -13.395 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.872 9.932 -13.954 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.681 10.529 -14.935 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.280 10.041 -15.868 1.00 1.00 H new ATOM 463 N ALA A 101 -20.249 7.403 -13.016 1.00 1.00 N ATOM 464 CA ALA A 101 -21.369 6.734 -12.350 1.00 1.00 C ATOM 465 C ALA A 101 -21.393 5.197 -12.510 1.00 1.00 C ATOM 466 O ALA A 101 -21.954 4.508 -11.656 1.00 1.00 O ATOM 467 CB ALA A 101 -22.674 7.366 -12.846 1.00 1.00 C ATOM 0 H ALA A 101 -20.546 8.111 -13.687 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.244 6.886 -11.278 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.521 6.881 -12.361 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.678 8.429 -12.605 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.753 7.239 -13.926 1.00 1.00 H new ATOM 473 N ALA A 102 -20.765 4.649 -13.559 1.00 1.00 N ATOM 474 CA ALA A 102 -20.661 3.205 -13.791 1.00 1.00 C ATOM 475 C ALA A 102 -19.730 2.460 -12.801 1.00 1.00 C ATOM 476 O ALA A 102 -19.858 1.244 -12.637 1.00 1.00 O ATOM 477 CB ALA A 102 -20.195 2.999 -15.237 1.00 1.00 C ATOM 0 H ALA A 102 -20.308 5.207 -14.281 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.645 2.769 -13.619 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.107 1.932 -15.443 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.920 3.442 -15.920 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.225 3.477 -15.378 1.00 1.00 H new ATOM 483 N PHE A 103 -18.806 3.172 -12.141 1.00 1.00 N ATOM 484 CA PHE A 103 -17.769 2.611 -11.248 1.00 1.00 C ATOM 485 C PHE A 103 -17.584 3.401 -9.936 1.00 1.00 C ATOM 486 O PHE A 103 -16.837 2.978 -9.055 1.00 1.00 O ATOM 487 CB PHE A 103 -16.433 2.410 -12.007 1.00 1.00 C ATOM 488 CG PHE A 103 -16.386 2.954 -13.419 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.414 4.344 -13.627 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.410 2.079 -14.522 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.504 4.853 -14.933 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.466 2.594 -15.830 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.520 3.982 -16.034 1.00 1.00 C ATOM 0 H PHE A 103 -18.754 4.188 -12.213 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.130 1.631 -10.935 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.636 2.880 -11.431 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.215 1.343 -12.042 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.366 5.019 -12.785 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.385 1.011 -14.364 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.561 5.920 -15.091 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.467 1.923 -16.676 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.574 4.379 -17.037 1.00 1.00 H new ATOM 503 N LEU A 104 -18.253 4.547 -9.769 1.00 1.00 N ATOM 504 CA LEU A 104 -18.351 5.277 -8.501 1.00 1.00 C ATOM 505 C LEU A 104 -18.909 4.351 -7.406 1.00 1.00 C ATOM 506 O LEU A 104 -19.925 3.686 -7.619 1.00 1.00 O ATOM 507 CB LEU A 104 -19.266 6.504 -8.700 1.00 1.00 C ATOM 508 CG LEU A 104 -18.510 7.834 -8.839 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.471 8.939 -9.275 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.860 8.272 -7.526 1.00 1.00 C ATOM 0 H LEU A 104 -18.754 5.004 -10.531 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.363 5.616 -8.188 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.874 6.349 -9.591 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.951 6.574 -7.855 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.730 7.673 -9.583 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.926 9.878 -9.371 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.915 8.677 -10.236 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.259 9.051 -8.530 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.338 9.217 -7.676 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.629 8.399 -6.764 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.149 7.512 -7.201 1.00 1.00 H new ATOM 522 N ILE A 105 -18.275 4.316 -6.233 1.00 1.00 N ATOM 523 CA ILE A 105 -18.766 3.544 -5.080 1.00 1.00 C ATOM 524 C ILE A 105 -20.053 4.205 -4.544 1.00 1.00 C ATOM 525 O ILE A 105 -20.051 5.379 -4.168 1.00 1.00 O ATOM 526 CB ILE A 105 -17.666 3.377 -4.010 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.449 2.616 -4.592 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.254 2.585 -2.832 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.240 2.659 -3.659 1.00 1.00 C ATOM 0 H ILE A 105 -17.407 4.820 -6.051 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.021 2.530 -5.389 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.328 4.359 -3.680 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.726 1.578 -4.777 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.178 3.050 -5.555 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.492 2.456 -2.064 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -19.101 3.129 -2.415 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.587 1.607 -3.181 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.412 2.112 -4.111 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.944 3.695 -3.495 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.500 2.201 -2.705 1.00 1.00 H new ATOM 541 N GLN A 106 -21.155 3.447 -4.553 1.00 1.00 N ATOM 542 CA GLN A 106 -22.529 3.910 -4.292 1.00 1.00 C ATOM 543 C GLN A 106 -23.296 2.872 -3.435 1.00 1.00 C ATOM 544 O GLN A 106 -22.944 1.692 -3.489 1.00 1.00 O ATOM 545 CB GLN A 106 -23.247 4.107 -5.647 1.00 1.00 C ATOM 546 CG GLN A 106 -22.747 5.320 -6.451 1.00 1.00 C ATOM 547 CD GLN A 106 -23.156 5.248 -7.924 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.167 5.786 -8.353 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.375 4.588 -8.751 1.00 1.00 N ATOM 0 H GLN A 106 -21.115 2.447 -4.751 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.500 4.851 -3.743 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.118 3.207 -6.249 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.316 4.219 -5.467 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -23.144 6.234 -6.010 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.661 5.378 -6.380 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.530 4.136 -8.403 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.615 4.528 -9.741 1.00 1.00 H new ATOM 558 N PRO A 107 -24.359 3.258 -2.688 1.00 1.00 N ATOM 559 CA PRO A 107 -25.156 2.360 -1.828 1.00 1.00 C ATOM 560 C PRO A 107 -25.746 1.088 -2.463 1.00 1.00 C ATOM 561 O PRO A 107 -26.175 0.178 -1.749 1.00 1.00 O ATOM 562 CB PRO A 107 -26.260 3.232 -1.221 1.00 1.00 C ATOM 563 CG PRO A 107 -25.603 4.605 -1.174 1.00 1.00 C ATOM 564 CD PRO A 107 -24.791 4.634 -2.467 1.00 1.00 C ATOM 0 HA PRO A 107 -24.468 1.932 -1.098 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -27.161 3.233 -1.835 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -26.551 2.887 -0.229 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.341 5.406 -1.142 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.969 4.720 -0.295 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -25.394 4.995 -3.301 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.936 5.304 -2.378 1.00 1.00 H new ATOM 572 N ASP A 108 -25.756 0.999 -3.796 1.00 1.00 N ATOM 573 CA ASP A 108 -26.066 -0.208 -4.568 1.00 1.00 C ATOM 574 C ASP A 108 -25.127 -1.400 -4.249 1.00 1.00 C ATOM 575 O ASP A 108 -25.450 -2.557 -4.528 1.00 1.00 O ATOM 576 CB ASP A 108 -26.024 0.137 -6.061 1.00 1.00 C ATOM 577 CG ASP A 108 -26.539 -1.012 -6.946 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.744 -1.352 -6.863 1.00 1.00 O ATOM 579 OD2 ASP A 108 -25.750 -1.550 -7.761 1.00 1.00 O ATOM 0 H ASP A 108 -25.540 1.799 -4.391 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.065 -0.539 -4.282 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -26.625 1.028 -6.242 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -25.000 0.380 -6.346 1.00 1.00 H new ATOM 584 N LEU A 109 -23.985 -1.108 -3.619 1.00 1.00 N ATOM 585 CA LEU A 109 -22.950 -2.014 -3.132 1.00 1.00 C ATOM 586 C LEU A 109 -22.571 -1.650 -1.675 1.00 1.00 C ATOM 587 O LEU A 109 -22.768 -0.503 -1.259 1.00 1.00 O ATOM 588 CB LEU A 109 -21.722 -1.906 -4.063 1.00 1.00 C ATOM 589 CG LEU A 109 -21.930 -2.425 -5.497 1.00 1.00 C ATOM 590 CD1 LEU A 109 -20.680 -2.129 -6.331 1.00 1.00 C ATOM 591 CD2 LEU A 109 -22.179 -3.935 -5.542 1.00 1.00 C ATOM 0 H LEU A 109 -23.743 -0.137 -3.420 1.00 1.00 H new ATOM 0 HA LEU A 109 -23.316 -3.041 -3.137 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -21.418 -0.861 -4.114 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -20.896 -2.457 -3.612 1.00 1.00 H new ATOM 0 HG LEU A 109 -22.808 -1.917 -5.895 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -20.825 -2.496 -7.347 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -20.505 -1.053 -6.355 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -19.819 -2.627 -5.885 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -22.319 -4.250 -6.576 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -21.322 -4.458 -5.117 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -23.073 -4.174 -4.966 1.00 1.00 H new ATOM 603 N PRO A 110 -22.006 -2.587 -0.886 1.00 1.00 N ATOM 604 CA PRO A 110 -21.534 -2.304 0.470 1.00 1.00 C ATOM 605 C PRO A 110 -20.397 -1.264 0.455 1.00 1.00 C ATOM 606 O PRO A 110 -19.388 -1.438 -0.236 1.00 1.00 O ATOM 607 CB PRO A 110 -21.111 -3.656 1.058 1.00 1.00 C ATOM 608 CG PRO A 110 -20.813 -4.516 -0.170 1.00 1.00 C ATOM 609 CD PRO A 110 -21.788 -3.987 -1.221 1.00 1.00 C ATOM 0 HA PRO A 110 -22.310 -1.855 1.091 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -20.234 -3.556 1.698 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -21.903 -4.091 1.668 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -19.778 -4.409 -0.493 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -20.976 -5.575 0.032 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -21.376 -4.090 -2.225 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -22.724 -4.545 -1.202 1.00 1.00 H new ATOM 617 N ALA A 111 -20.567 -0.177 1.212 1.00 1.00 N ATOM 618 CA ALA A 111 -19.672 0.985 1.229 1.00 1.00 C ATOM 619 C ALA A 111 -19.584 1.652 2.620 1.00 1.00 C ATOM 620 O ALA A 111 -20.366 1.354 3.525 1.00 1.00 O ATOM 621 CB ALA A 111 -20.186 1.974 0.172 1.00 1.00 C ATOM 0 H ALA A 111 -21.356 -0.077 1.851 1.00 1.00 H new ATOM 0 HA ALA A 111 -18.657 0.661 1.000 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -19.544 2.854 0.155 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -20.175 1.497 -0.808 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -21.205 2.273 0.418 1.00 1.00 H new ATOM 627 N ILE A 112 -18.656 2.607 2.780 1.00 1.00 N ATOM 628 CA ILE A 112 -18.421 3.410 4.000 1.00 1.00 C ATOM 629 C ILE A 112 -19.429 4.569 4.148 1.00 1.00 C ATOM 630 O ILE A 112 -19.107 5.741 4.333 1.00 1.00 O ATOM 631 CB ILE A 112 -16.916 3.781 4.099 1.00 1.00 C ATOM 632 CG1 ILE A 112 -16.475 4.372 5.457 1.00 1.00 C ATOM 633 CG2 ILE A 112 -16.429 4.699 2.963 1.00 1.00 C ATOM 634 CD1 ILE A 112 -16.833 3.498 6.666 1.00 1.00 C ATOM 0 H ILE A 112 -18.014 2.856 2.027 1.00 1.00 H new ATOM 0 HA ILE A 112 -18.630 2.813 4.888 1.00 1.00 H new ATOM 0 HB ILE A 112 -16.433 2.809 3.998 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -15.396 4.527 5.441 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -16.936 5.352 5.581 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -15.369 4.915 3.099 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -16.578 4.202 2.004 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -16.994 5.631 2.980 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -16.490 3.983 7.580 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -17.914 3.364 6.711 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -16.350 2.526 6.568 1.00 1.00 H new ATOM 646 N LEU A 113 -20.701 4.190 4.028 1.00 1.00 N ATOM 647 CA LEU A 113 -21.885 5.043 4.186 1.00 1.00 C ATOM 648 C LEU A 113 -22.126 5.484 5.653 1.00 1.00 C ATOM 649 O LEU A 113 -22.826 6.472 5.895 1.00 1.00 O ATOM 650 CB LEU A 113 -23.081 4.250 3.623 1.00 1.00 C ATOM 651 CG LEU A 113 -24.416 5.018 3.521 1.00 1.00 C ATOM 652 CD1 LEU A 113 -24.321 6.244 2.608 1.00 1.00 C ATOM 653 CD2 LEU A 113 -25.491 4.088 2.957 1.00 1.00 C ATOM 0 H LEU A 113 -20.950 3.226 3.806 1.00 1.00 H new ATOM 0 HA LEU A 113 -21.742 5.976 3.642 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -22.816 3.889 2.629 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -23.237 3.372 4.250 1.00 1.00 H new ATOM 0 HG LEU A 113 -24.666 5.359 4.526 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -25.287 6.747 2.572 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -23.569 6.930 2.997 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -24.039 5.929 1.604 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -26.436 4.627 2.883 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -25.191 3.744 1.967 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -25.613 3.230 3.618 1.00 1.00 H new ATOM 665 N GLU A 114 -21.546 4.763 6.623 1.00 1.00 N ATOM 666 CA GLU A 114 -21.641 5.009 8.079 1.00 1.00 C ATOM 667 C GLU A 114 -21.250 6.438 8.519 1.00 1.00 C ATOM 668 O GLU A 114 -20.153 6.920 8.153 1.00 1.00 O ATOM 669 CB GLU A 114 -20.819 3.969 8.855 1.00 1.00 C ATOM 670 CG GLU A 114 -21.193 2.497 8.594 1.00 1.00 C ATOM 671 CD GLU A 114 -22.647 2.166 9.013 1.00 1.00 C ATOM 672 OE1 GLU A 114 -22.938 2.102 10.236 1.00 1.00 O ATOM 673 OE2 GLU A 114 -23.512 1.934 8.131 1.00 1.00 O ATOM 0 H GLU A 114 -20.968 3.951 6.408 1.00 1.00 H new ATOM 0 HA GLU A 114 -22.699 4.908 8.320 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -19.766 4.107 8.609 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -20.926 4.169 9.921 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -21.066 2.277 7.534 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -20.506 1.850 9.139 1.00 1.00 H new TER 680 GLU A 114