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 USER MOD Single : A 82 THR OG1 : rot -66:sc= 1.25 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= -0.0777 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= 0.897 K(o=0.9,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -7.641 10.856 10.830 1.00 1.00 N ATOM 2 CA MET A 71 -9.031 10.429 10.488 1.00 1.00 C ATOM 3 C MET A 71 -9.024 9.463 9.292 1.00 1.00 C ATOM 4 O MET A 71 -8.328 9.707 8.305 1.00 1.00 O ATOM 5 CB MET A 71 -9.948 11.653 10.225 1.00 1.00 C ATOM 6 CG MET A 71 -11.420 11.290 9.961 1.00 1.00 C ATOM 7 SD MET A 71 -12.222 10.317 11.265 1.00 1.00 S ATOM 8 CE MET A 71 -13.866 10.116 10.527 1.00 1.00 C ATOM 0 HA MET A 71 -9.442 9.896 11.346 1.00 1.00 H new ATOM 0 HB2 MET A 71 -9.898 12.322 11.084 1.00 1.00 H new ATOM 0 HB3 MET A 71 -9.562 12.205 9.368 1.00 1.00 H new ATOM 0 HG2 MET A 71 -11.985 12.211 9.818 1.00 1.00 H new ATOM 0 HG3 MET A 71 -11.478 10.732 9.026 1.00 1.00 H new ATOM 0 HE1 MET A 71 -14.498 9.536 11.199 1.00 1.00 H new ATOM 0 HE2 MET A 71 -14.314 11.096 10.363 1.00 1.00 H new ATOM 0 HE3 MET A 71 -13.776 9.595 9.574 1.00 1.00 H new ATOM 20 N SER A 72 -9.782 8.362 9.377 1.00 1.00 N ATOM 21 CA SER A 72 -9.901 7.335 8.323 1.00 1.00 C ATOM 22 C SER A 72 -10.497 7.871 7.010 1.00 1.00 C ATOM 23 O SER A 72 -11.255 8.844 7.003 1.00 1.00 O ATOM 24 CB SER A 72 -10.767 6.167 8.826 1.00 1.00 C ATOM 25 OG SER A 72 -10.233 5.640 10.036 1.00 1.00 O ATOM 0 H SER A 72 -10.346 8.152 10.201 1.00 1.00 H new ATOM 0 HA SER A 72 -8.886 7.003 8.104 1.00 1.00 H new ATOM 0 HB2 SER A 72 -11.789 6.508 8.990 1.00 1.00 H new ATOM 0 HB3 SER A 72 -10.810 5.385 8.068 1.00 1.00 H new ATOM 0 HG SER A 72 -10.794 4.899 10.346 1.00 1.00 H new ATOM 31 N THR A 73 -10.197 7.199 5.893 1.00 1.00 N ATOM 32 CA THR A 73 -10.666 7.533 4.530 1.00 1.00 C ATOM 33 C THR A 73 -11.065 6.276 3.736 1.00 1.00 C ATOM 34 O THR A 73 -10.739 5.150 4.123 1.00 1.00 O ATOM 35 CB THR A 73 -9.623 8.344 3.747 1.00 1.00 C ATOM 36 OG1 THR A 73 -8.469 7.569 3.471 1.00 1.00 O ATOM 37 CG2 THR A 73 -9.174 9.629 4.450 1.00 1.00 C ATOM 0 H THR A 73 -9.598 6.374 5.907 1.00 1.00 H new ATOM 0 HA THR A 73 -11.554 8.153 4.656 1.00 1.00 H new ATOM 0 HB THR A 73 -10.133 8.625 2.826 1.00 1.00 H new ATOM 0 HG1 THR A 73 -7.823 8.110 2.970 1.00 1.00 H new ATOM 0 HG21 THR A 73 -8.438 10.143 3.832 1.00 1.00 H new ATOM 0 HG22 THR A 73 -10.035 10.279 4.605 1.00 1.00 H new ATOM 0 HG23 THR A 73 -8.729 9.380 5.414 1.00 1.00 H new ATOM 45 N VAL A 74 -11.783 6.465 2.619 1.00 1.00 N ATOM 46 CA VAL A 74 -12.287 5.393 1.730 1.00 1.00 C ATOM 47 C VAL A 74 -12.165 5.777 0.241 1.00 1.00 C ATOM 48 O VAL A 74 -12.177 6.973 -0.079 1.00 1.00 O ATOM 49 CB VAL A 74 -13.760 5.031 2.052 1.00 1.00 C ATOM 50 CG1 VAL A 74 -13.891 4.335 3.412 1.00 1.00 C ATOM 51 CG2 VAL A 74 -14.719 6.230 2.029 1.00 1.00 C ATOM 0 H VAL A 74 -12.040 7.397 2.294 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.661 4.520 1.916 1.00 1.00 H new ATOM 0 HB VAL A 74 -14.050 4.354 1.249 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -14.938 4.098 3.600 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -13.306 3.415 3.408 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -13.522 4.996 4.196 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -15.729 5.893 2.264 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -14.400 6.965 2.768 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -14.710 6.684 1.038 1.00 1.00 H new ATOM 61 N PRO A 75 -12.070 4.802 -0.689 1.00 1.00 N ATOM 62 CA PRO A 75 -12.072 5.070 -2.128 1.00 1.00 C ATOM 63 C PRO A 75 -13.400 5.638 -2.648 1.00 1.00 C ATOM 64 O PRO A 75 -14.450 5.540 -2.007 1.00 1.00 O ATOM 65 CB PRO A 75 -11.691 3.749 -2.805 1.00 1.00 C ATOM 66 CG PRO A 75 -12.118 2.691 -1.790 1.00 1.00 C ATOM 67 CD PRO A 75 -11.893 3.375 -0.445 1.00 1.00 C ATOM 0 HA PRO A 75 -11.355 5.857 -2.364 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.207 3.623 -3.757 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.622 3.698 -3.012 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.161 2.404 -1.925 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.523 1.783 -1.883 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.602 3.015 0.300 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.894 3.165 -0.062 1.00 1.00 H new ATOM 75 N LYS A 76 -13.335 6.198 -3.862 1.00 1.00 N ATOM 76 CA LYS A 76 -14.474 6.766 -4.609 1.00 1.00 C ATOM 77 C LYS A 76 -14.977 5.849 -5.726 1.00 1.00 C ATOM 78 O LYS A 76 -16.160 5.884 -6.039 1.00 1.00 O ATOM 79 CB LYS A 76 -14.133 8.158 -5.164 1.00 1.00 C ATOM 80 CG LYS A 76 -13.905 9.222 -4.080 1.00 1.00 C ATOM 81 CD LYS A 76 -13.746 10.607 -4.732 1.00 1.00 C ATOM 82 CE LYS A 76 -13.300 11.707 -3.754 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.357 12.069 -2.765 1.00 1.00 N ATOM 0 H LYS A 76 -12.456 6.273 -4.374 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.289 6.862 -3.892 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.237 8.083 -5.780 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.942 8.486 -5.817 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.745 9.232 -3.385 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.014 8.979 -3.501 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.018 10.536 -5.540 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.695 10.897 -5.182 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -12.410 11.373 -3.221 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -13.018 12.596 -4.319 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -14.000 12.814 -2.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.199 12.415 -3.268 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.609 11.230 -2.204 1.00 1.00 H new ATOM 97 N TYR A 77 -14.134 4.991 -6.295 1.00 1.00 N ATOM 98 CA TYR A 77 -14.480 4.140 -7.442 1.00 1.00 C ATOM 99 C TYR A 77 -13.841 2.751 -7.325 1.00 1.00 C ATOM 100 O TYR A 77 -12.728 2.631 -6.806 1.00 1.00 O ATOM 101 CB TYR A 77 -13.988 4.806 -8.740 1.00 1.00 C ATOM 102 CG TYR A 77 -14.439 6.236 -8.986 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.700 7.301 -8.439 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.535 6.510 -9.827 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.063 8.636 -8.708 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.880 7.842 -10.125 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.156 8.909 -9.561 1.00 1.00 C ATOM 108 OH TYR A 77 -15.520 10.192 -9.844 1.00 1.00 O ATOM 0 H TYR A 77 -13.176 4.862 -5.971 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.563 4.022 -7.457 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.898 4.788 -8.740 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.317 4.196 -9.581 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.848 7.094 -7.808 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.111 5.697 -10.244 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.507 9.448 -8.263 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.706 8.046 -10.791 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.292 10.187 -10.448 1.00 1.00 H new ATOM 118 N ARG A 78 -14.502 1.718 -7.867 1.00 1.00 N ATOM 119 CA ARG A 78 -13.940 0.361 -8.001 1.00 1.00 C ATOM 120 C ARG A 78 -14.411 -0.334 -9.282 1.00 1.00 C ATOM 121 O ARG A 78 -15.593 -0.636 -9.433 1.00 1.00 O ATOM 122 CB ARG A 78 -14.258 -0.487 -6.757 1.00 1.00 C ATOM 123 CG ARG A 78 -13.446 -1.794 -6.778 1.00 1.00 C ATOM 124 CD ARG A 78 -13.538 -2.562 -5.457 1.00 1.00 C ATOM 125 NE ARG A 78 -12.444 -3.550 -5.363 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.311 -4.522 -4.479 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.205 -4.754 -3.557 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.255 -5.285 -4.507 1.00 1.00 N ATOM 0 H ARG A 78 -15.452 1.799 -8.229 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.858 0.464 -8.077 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.026 0.078 -5.854 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.324 -0.714 -6.726 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.805 -2.428 -7.589 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.401 -1.566 -6.990 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.483 -1.867 -4.619 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.501 -3.068 -5.388 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.705 -3.472 -6.062 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.043 -4.175 -3.502 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.066 -5.515 -2.892 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.533 -5.131 -5.211 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.150 -6.036 -3.825 1.00 1.00 H new ATOM 142 N ASP A 79 -13.471 -0.608 -10.182 1.00 1.00 N ATOM 143 CA ASP A 79 -13.691 -1.275 -11.466 1.00 1.00 C ATOM 144 C ASP A 79 -14.231 -2.715 -11.291 1.00 1.00 C ATOM 145 O ASP A 79 -13.524 -3.555 -10.728 1.00 1.00 O ATOM 146 CB ASP A 79 -12.358 -1.329 -12.219 1.00 1.00 C ATOM 147 CG ASP A 79 -12.488 -2.145 -13.511 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.338 -1.807 -14.366 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.771 -3.164 -13.631 1.00 1.00 O ATOM 0 H ASP A 79 -12.493 -0.362 -10.032 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.438 -0.708 -12.021 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.029 -0.317 -12.456 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.594 -1.772 -11.581 1.00 1.00 H new ATOM 154 N PRO A 80 -15.443 -3.051 -11.774 1.00 1.00 N ATOM 155 CA PRO A 80 -16.016 -4.390 -11.609 1.00 1.00 C ATOM 156 C PRO A 80 -15.326 -5.473 -12.460 1.00 1.00 C ATOM 157 O PRO A 80 -15.441 -6.661 -12.147 1.00 1.00 O ATOM 158 CB PRO A 80 -17.499 -4.242 -11.975 1.00 1.00 C ATOM 159 CG PRO A 80 -17.498 -3.086 -12.976 1.00 1.00 C ATOM 160 CD PRO A 80 -16.395 -2.176 -12.441 1.00 1.00 C ATOM 0 HA PRO A 80 -15.872 -4.738 -10.586 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -17.898 -5.156 -12.415 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.109 -4.017 -11.100 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.284 -3.428 -13.989 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.462 -2.578 -13.008 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.917 -1.624 -13.251 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.799 -1.438 -11.748 1.00 1.00 H new ATOM 168 N ALA A 81 -14.611 -5.093 -13.529 1.00 1.00 N ATOM 169 CA ALA A 81 -13.957 -6.029 -14.448 1.00 1.00 C ATOM 170 C ALA A 81 -12.652 -6.640 -13.886 1.00 1.00 C ATOM 171 O ALA A 81 -12.340 -7.794 -14.189 1.00 1.00 O ATOM 172 CB ALA A 81 -13.711 -5.297 -15.773 1.00 1.00 C ATOM 0 H ALA A 81 -14.470 -4.115 -13.781 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.618 -6.883 -14.598 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.224 -5.972 -16.477 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.663 -4.965 -16.188 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.071 -4.432 -15.598 1.00 1.00 H new ATOM 178 N THR A 82 -11.907 -5.896 -13.057 1.00 1.00 N ATOM 179 CA THR A 82 -10.577 -6.286 -12.536 1.00 1.00 C ATOM 180 C THR A 82 -10.386 -6.086 -11.024 1.00 1.00 C ATOM 181 O THR A 82 -9.456 -6.656 -10.448 1.00 1.00 O ATOM 182 CB THR A 82 -9.445 -5.556 -13.262 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.460 -4.169 -13.020 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.483 -5.819 -14.762 1.00 1.00 C ATOM 0 H THR A 82 -12.214 -4.984 -12.718 1.00 1.00 H new ATOM 0 HA THR A 82 -10.535 -7.358 -12.730 1.00 1.00 H new ATOM 0 HB THR A 82 -8.516 -5.958 -12.857 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.266 -3.777 -13.416 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.665 -5.285 -15.246 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.378 -6.888 -14.947 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.433 -5.472 -15.168 1.00 1.00 H new ATOM 192 N GLY A 83 -11.248 -5.301 -10.365 1.00 1.00 N ATOM 193 CA GLY A 83 -11.198 -5.026 -8.921 1.00 1.00 C ATOM 194 C GLY A 83 -10.371 -3.796 -8.517 1.00 1.00 C ATOM 195 O GLY A 83 -10.328 -3.477 -7.325 1.00 1.00 O ATOM 0 H GLY A 83 -12.020 -4.827 -10.833 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.217 -4.894 -8.557 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.789 -5.901 -8.415 1.00 1.00 H new ATOM 199 N LYS A 84 -9.727 -3.106 -9.471 1.00 1.00 N ATOM 200 CA LYS A 84 -8.929 -1.876 -9.264 1.00 1.00 C ATOM 201 C LYS A 84 -9.753 -0.742 -8.644 1.00 1.00 C ATOM 202 O LYS A 84 -10.942 -0.623 -8.915 1.00 1.00 O ATOM 203 CB LYS A 84 -8.325 -1.426 -10.606 1.00 1.00 C ATOM 204 CG LYS A 84 -7.221 -2.397 -11.043 1.00 1.00 C ATOM 205 CD LYS A 84 -6.628 -1.994 -12.400 1.00 1.00 C ATOM 206 CE LYS A 84 -5.572 -3.020 -12.834 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.964 -2.670 -14.148 1.00 1.00 N ATOM 0 H LYS A 84 -9.745 -3.397 -10.448 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.133 -2.111 -8.557 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.104 -1.383 -11.367 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.917 -0.420 -10.510 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.432 -2.417 -10.291 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.626 -3.407 -11.106 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.418 -1.934 -13.148 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.178 -1.004 -12.330 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -4.790 -3.079 -12.077 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.030 -4.007 -12.897 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.256 -3.387 -14.405 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.706 -2.639 -14.876 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.505 -1.739 -14.081 1.00 1.00 H new ATOM 221 N THR A 85 -9.113 0.123 -7.859 1.00 1.00 N ATOM 222 CA THR A 85 -9.762 1.221 -7.102 1.00 1.00 C ATOM 223 C THR A 85 -9.142 2.592 -7.385 1.00 1.00 C ATOM 224 O THR A 85 -7.978 2.692 -7.782 1.00 1.00 O ATOM 225 CB THR A 85 -9.698 0.973 -5.580 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.378 0.657 -5.178 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.610 -0.169 -5.137 1.00 1.00 C ATOM 0 H THR A 85 -8.103 0.089 -7.720 1.00 1.00 H new ATOM 0 HA THR A 85 -10.797 1.227 -7.443 1.00 1.00 H new ATOM 0 HB THR A 85 -10.033 1.898 -5.110 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.358 0.505 -4.210 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.528 -0.303 -4.058 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.642 0.068 -5.396 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.312 -1.089 -5.640 1.00 1.00 H new ATOM 235 N TRP A 86 -9.920 3.659 -7.152 1.00 1.00 N ATOM 236 CA TRP A 86 -9.453 5.053 -7.197 1.00 1.00 C ATOM 237 C TRP A 86 -10.220 5.938 -6.201 1.00 1.00 C ATOM 238 O TRP A 86 -11.335 5.598 -5.802 1.00 1.00 O ATOM 239 CB TRP A 86 -9.526 5.578 -8.642 1.00 1.00 C ATOM 240 CG TRP A 86 -8.843 6.893 -8.863 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.533 7.148 -8.637 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.420 8.161 -9.305 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.272 8.485 -8.869 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.399 9.159 -9.280 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.711 8.577 -9.687 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.654 10.504 -9.582 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.983 9.926 -9.982 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.963 10.887 -9.921 1.00 1.00 C ATOM 0 H TRP A 86 -10.910 3.576 -6.923 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.410 5.090 -6.883 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -9.082 4.837 -9.307 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.574 5.675 -8.927 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.802 6.417 -8.323 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.357 8.919 -8.750 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.505 7.848 -9.755 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.858 11.233 -9.555 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.984 10.223 -10.257 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.184 11.922 -10.135 1.00 1.00 H new ATOM 259 N SER A 87 -9.661 7.100 -5.832 1.00 1.00 N ATOM 260 CA SER A 87 -10.160 7.924 -4.708 1.00 1.00 C ATOM 261 C SER A 87 -10.190 9.443 -4.944 1.00 1.00 C ATOM 262 O SER A 87 -10.304 10.207 -3.987 1.00 1.00 O ATOM 263 CB SER A 87 -9.316 7.629 -3.456 1.00 1.00 C ATOM 264 OG SER A 87 -9.084 6.235 -3.282 1.00 1.00 O ATOM 0 H SER A 87 -8.849 7.500 -6.302 1.00 1.00 H new ATOM 0 HA SER A 87 -11.204 7.635 -4.589 1.00 1.00 H new ATOM 0 HB2 SER A 87 -8.361 8.148 -3.533 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.823 8.024 -2.576 1.00 1.00 H new ATOM 0 HG SER A 87 -8.543 6.091 -2.477 1.00 1.00 H new ATOM 270 N GLY A 88 -10.092 9.914 -6.193 1.00 1.00 N ATOM 271 CA GLY A 88 -10.149 11.355 -6.501 1.00 1.00 C ATOM 272 C GLY A 88 -8.819 12.105 -6.333 1.00 1.00 C ATOM 273 O GLY A 88 -8.826 13.328 -6.172 1.00 1.00 O ATOM 0 H GLY A 88 -9.972 9.318 -7.012 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.492 11.479 -7.528 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.896 11.820 -5.857 1.00 1.00 H new ATOM 277 N ARG A 89 -7.681 11.389 -6.333 1.00 1.00 N ATOM 278 CA ARG A 89 -6.326 11.922 -6.085 1.00 1.00 C ATOM 279 C ARG A 89 -5.307 11.366 -7.091 1.00 1.00 C ATOM 280 O ARG A 89 -5.407 10.209 -7.506 1.00 1.00 O ATOM 281 CB ARG A 89 -5.951 11.600 -4.623 1.00 1.00 C ATOM 282 CG ARG A 89 -4.641 12.263 -4.160 1.00 1.00 C ATOM 283 CD ARG A 89 -4.375 11.979 -2.676 1.00 1.00 C ATOM 284 NE ARG A 89 -3.117 12.610 -2.223 1.00 1.00 N ATOM 285 CZ ARG A 89 -2.594 12.554 -1.010 1.00 1.00 C ATOM 286 NH1 ARG A 89 -3.166 11.898 -0.039 1.00 1.00 N ATOM 287 NH2 ARG A 89 -1.476 13.166 -0.744 1.00 1.00 N ATOM 0 H ARG A 89 -7.678 10.385 -6.512 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.313 13.002 -6.229 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.762 11.923 -3.970 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.861 10.520 -4.510 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -3.810 11.892 -4.760 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -4.696 13.339 -4.324 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.207 12.352 -2.078 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.323 10.902 -2.514 1.00 1.00 H new ATOM 0 HE ARG A 89 -2.598 13.145 -2.920 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -4.045 11.407 -0.203 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -2.735 11.876 0.885 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -0.997 13.694 -1.474 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -1.079 13.118 0.194 1.00 1.00 H new ATOM 301 N GLY A 90 -4.320 12.181 -7.472 1.00 1.00 N ATOM 302 CA GLY A 90 -3.346 11.852 -8.524 1.00 1.00 C ATOM 303 C GLY A 90 -3.966 11.786 -9.931 1.00 1.00 C ATOM 304 O GLY A 90 -5.125 12.168 -10.138 1.00 1.00 O ATOM 0 H GLY A 90 -4.170 13.100 -7.055 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.552 12.598 -8.520 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.883 10.892 -8.293 1.00 1.00 H new ATOM 308 N ARG A 91 -3.187 11.311 -10.912 1.00 1.00 N ATOM 309 CA ARG A 91 -3.644 11.103 -12.299 1.00 1.00 C ATOM 310 C ARG A 91 -4.820 10.115 -12.364 1.00 1.00 C ATOM 311 O ARG A 91 -4.783 9.043 -11.755 1.00 1.00 O ATOM 312 CB ARG A 91 -2.456 10.659 -13.159 1.00 1.00 C ATOM 313 CG ARG A 91 -2.804 10.444 -14.641 1.00 1.00 C ATOM 314 CD ARG A 91 -1.545 10.127 -15.456 1.00 1.00 C ATOM 315 NE ARG A 91 -1.867 9.918 -16.882 1.00 1.00 N ATOM 316 CZ ARG A 91 -1.007 9.677 -17.858 1.00 1.00 C ATOM 317 NH1 ARG A 91 0.278 9.593 -17.646 1.00 1.00 N ATOM 318 NH2 ARG A 91 -1.425 9.509 -19.080 1.00 1.00 N ATOM 0 H ARG A 91 -2.210 11.056 -10.767 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.024 12.043 -12.699 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -1.668 11.408 -13.086 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -2.053 9.731 -12.753 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -3.519 9.627 -14.736 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -3.285 11.337 -15.039 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -0.831 10.945 -15.358 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -1.065 9.234 -15.055 1.00 1.00 H new ATOM 0 HE ARG A 91 -2.853 9.964 -17.141 1.00 1.00 H new ATOM 0 HH11 ARG A 91 0.648 9.714 -16.703 1.00 1.00 H new ATOM 0 HH12 ARG A 91 0.912 9.406 -18.423 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -2.422 9.563 -19.290 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -0.756 9.324 -19.827 1.00 1.00 H new ATOM 332 N GLN A 92 -5.851 10.473 -13.132 1.00 1.00 N ATOM 333 CA GLN A 92 -7.047 9.649 -13.351 1.00 1.00 C ATOM 334 C GLN A 92 -6.689 8.335 -14.089 1.00 1.00 C ATOM 335 O GLN A 92 -5.989 8.395 -15.107 1.00 1.00 O ATOM 336 CB GLN A 92 -8.048 10.482 -14.170 1.00 1.00 C ATOM 337 CG GLN A 92 -9.436 9.840 -14.208 1.00 1.00 C ATOM 338 CD GLN A 92 -10.388 10.600 -15.128 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.015 11.583 -14.755 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.523 10.186 -16.372 1.00 1.00 N ATOM 0 H GLN A 92 -5.881 11.362 -13.631 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.486 9.366 -12.394 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.123 11.482 -13.742 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.675 10.598 -15.188 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.350 8.808 -14.547 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.851 9.811 -13.200 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.007 9.368 -16.696 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.144 10.683 -17.010 1.00 1.00 H new ATOM 349 N PRO A 93 -7.165 7.154 -13.639 1.00 1.00 N ATOM 350 CA PRO A 93 -6.889 5.884 -14.314 1.00 1.00 C ATOM 351 C PRO A 93 -7.712 5.715 -15.606 1.00 1.00 C ATOM 352 O PRO A 93 -8.811 6.257 -15.742 1.00 1.00 O ATOM 353 CB PRO A 93 -7.221 4.809 -13.279 1.00 1.00 C ATOM 354 CG PRO A 93 -8.330 5.446 -12.447 1.00 1.00 C ATOM 355 CD PRO A 93 -7.942 6.924 -12.428 1.00 1.00 C ATOM 0 HA PRO A 93 -5.852 5.824 -14.645 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.554 3.885 -13.752 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.354 4.559 -12.668 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.311 5.292 -12.897 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.371 5.027 -11.442 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -8.828 7.559 -12.407 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.358 7.162 -11.539 1.00 1.00 H new ATOM 363 N ALA A 94 -7.195 4.923 -16.552 1.00 1.00 N ATOM 364 CA ALA A 94 -7.771 4.772 -17.895 1.00 1.00 C ATOM 365 C ALA A 94 -9.200 4.189 -17.917 1.00 1.00 C ATOM 366 O ALA A 94 -10.023 4.592 -18.742 1.00 1.00 O ATOM 367 CB ALA A 94 -6.812 3.916 -18.730 1.00 1.00 C ATOM 0 H ALA A 94 -6.356 4.362 -16.406 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.881 5.770 -18.320 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.218 3.789 -19.734 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.842 4.410 -18.791 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.693 2.940 -18.260 1.00 1.00 H new ATOM 373 N TRP A 95 -9.523 3.271 -16.993 1.00 1.00 N ATOM 374 CA TRP A 95 -10.860 2.664 -16.881 1.00 1.00 C ATOM 375 C TRP A 95 -11.963 3.663 -16.485 1.00 1.00 C ATOM 376 O TRP A 95 -13.134 3.421 -16.780 1.00 1.00 O ATOM 377 CB TRP A 95 -10.840 1.463 -15.920 1.00 1.00 C ATOM 378 CG TRP A 95 -10.272 1.675 -14.550 1.00 1.00 C ATOM 379 CD1 TRP A 95 -8.976 1.480 -14.213 1.00 1.00 C ATOM 380 CD2 TRP A 95 -10.968 2.017 -13.308 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.809 1.709 -12.864 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.001 2.029 -12.256 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.317 2.260 -12.941 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.336 2.301 -10.925 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.664 2.505 -11.599 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.680 2.531 -10.598 1.00 1.00 C ATOM 0 H TRP A 95 -8.861 2.926 -16.298 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.114 2.316 -17.882 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -11.864 1.107 -15.807 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.275 0.662 -16.397 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.192 1.189 -14.897 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -7.914 1.649 -12.378 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.086 2.257 -13.700 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.572 2.333 -10.162 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.698 2.675 -11.337 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.959 2.729 -9.574 1.00 1.00 H new ATOM 397 N LEU A 96 -11.609 4.802 -15.871 1.00 1.00 N ATOM 398 CA LEU A 96 -12.582 5.804 -15.422 1.00 1.00 C ATOM 399 C LEU A 96 -13.291 6.558 -16.568 1.00 1.00 C ATOM 400 O LEU A 96 -14.361 7.131 -16.357 1.00 1.00 O ATOM 401 CB LEU A 96 -11.897 6.823 -14.487 1.00 1.00 C ATOM 402 CG LEU A 96 -12.798 7.154 -13.287 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.587 6.121 -12.182 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.495 8.532 -12.718 1.00 1.00 C ATOM 0 H LEU A 96 -10.640 5.052 -15.673 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.356 5.248 -14.893 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.948 6.419 -14.134 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.670 7.735 -15.039 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.829 7.138 -13.640 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.228 6.360 -11.333 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -12.838 5.129 -12.558 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.544 6.136 -11.865 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.153 8.729 -11.871 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.457 8.569 -12.387 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.658 9.287 -13.487 1.00 1.00 H new ATOM 416 N GLY A 97 -12.690 6.586 -17.764 1.00 1.00 N ATOM 417 CA GLY A 97 -13.108 7.429 -18.893 1.00 1.00 C ATOM 418 C GLY A 97 -14.492 7.149 -19.481 1.00 1.00 C ATOM 419 O GLY A 97 -15.203 8.084 -19.856 1.00 1.00 O ATOM 0 H GLY A 97 -11.878 6.008 -17.980 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -13.079 8.470 -18.570 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -12.371 7.322 -19.689 1.00 1.00 H new ATOM 423 N ASN A 98 -14.863 5.870 -19.589 1.00 1.00 N ATOM 424 CA ASN A 98 -16.061 5.428 -20.319 1.00 1.00 C ATOM 425 C ASN A 98 -17.378 6.006 -19.749 1.00 1.00 C ATOM 426 O ASN A 98 -18.175 6.585 -20.489 1.00 1.00 O ATOM 427 CB ASN A 98 -16.080 3.888 -20.339 1.00 1.00 C ATOM 428 CG ASN A 98 -17.253 3.344 -21.144 1.00 1.00 C ATOM 429 OD1 ASN A 98 -17.427 3.649 -22.315 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.101 2.530 -20.552 1.00 1.00 N ATOM 0 H ASN A 98 -14.337 5.103 -19.169 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.002 5.817 -21.336 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.146 3.519 -20.764 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.136 3.512 -19.317 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -18.897 2.158 -21.070 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -17.962 2.271 -19.575 1.00 1.00 H new ATOM 437 N ASP A 99 -17.588 5.867 -18.436 1.00 1.00 N ATOM 438 CA ASP A 99 -18.745 6.395 -17.695 1.00 1.00 C ATOM 439 C ASP A 99 -18.441 6.361 -16.178 1.00 1.00 C ATOM 440 O ASP A 99 -18.703 5.339 -15.534 1.00 1.00 O ATOM 441 CB ASP A 99 -20.016 5.587 -18.023 1.00 1.00 C ATOM 442 CG ASP A 99 -21.272 6.115 -17.298 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.254 7.246 -16.751 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.308 5.406 -17.307 1.00 1.00 O ATOM 0 H ASP A 99 -16.934 5.365 -17.835 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.925 7.427 -17.996 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.188 5.612 -19.099 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.857 4.544 -17.749 1.00 1.00 H new ATOM 449 N PRO A 100 -17.863 7.425 -15.583 1.00 1.00 N ATOM 450 CA PRO A 100 -17.347 7.383 -14.209 1.00 1.00 C ATOM 451 C PRO A 100 -18.389 6.995 -13.147 1.00 1.00 C ATOM 452 O PRO A 100 -18.056 6.319 -12.173 1.00 1.00 O ATOM 453 CB PRO A 100 -16.710 8.757 -13.950 1.00 1.00 C ATOM 454 CG PRO A 100 -17.305 9.666 -15.023 1.00 1.00 C ATOM 455 CD PRO A 100 -17.586 8.717 -16.188 1.00 1.00 C ATOM 0 HA PRO A 100 -16.613 6.582 -14.118 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -16.944 9.120 -12.949 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -15.624 8.711 -14.027 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -18.216 10.153 -14.675 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -16.610 10.456 -15.309 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.434 9.063 -16.779 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.731 8.659 -16.861 1.00 1.00 H new ATOM 463 N ALA A 101 -19.659 7.372 -13.334 1.00 1.00 N ATOM 464 CA ALA A 101 -20.744 7.032 -12.416 1.00 1.00 C ATOM 465 C ALA A 101 -21.092 5.525 -12.365 1.00 1.00 C ATOM 466 O ALA A 101 -21.690 5.074 -11.385 1.00 1.00 O ATOM 467 CB ALA A 101 -21.970 7.871 -12.794 1.00 1.00 C ATOM 0 H ALA A 101 -19.962 7.926 -14.135 1.00 1.00 H new ATOM 0 HA ALA A 101 -20.406 7.265 -11.406 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -22.794 7.634 -12.121 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -21.726 8.930 -12.710 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.263 7.646 -13.820 1.00 1.00 H new ATOM 473 N ALA A 102 -20.720 4.731 -13.383 1.00 1.00 N ATOM 474 CA ALA A 102 -21.066 3.306 -13.478 1.00 1.00 C ATOM 475 C ALA A 102 -20.428 2.428 -12.377 1.00 1.00 C ATOM 476 O ALA A 102 -20.988 1.394 -12.001 1.00 1.00 O ATOM 477 CB ALA A 102 -20.669 2.799 -14.868 1.00 1.00 C ATOM 0 H ALA A 102 -20.165 5.066 -14.171 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.142 3.222 -13.323 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.919 1.742 -14.955 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.208 3.363 -15.629 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.596 2.931 -15.011 1.00 1.00 H new ATOM 483 N PHE A 103 -19.272 2.847 -11.851 1.00 1.00 N ATOM 484 CA PHE A 103 -18.453 2.119 -10.870 1.00 1.00 C ATOM 485 C PHE A 103 -18.003 3.016 -9.690 1.00 1.00 C ATOM 486 O PHE A 103 -17.068 2.681 -8.955 1.00 1.00 O ATOM 487 CB PHE A 103 -17.299 1.434 -11.631 1.00 1.00 C ATOM 488 CG PHE A 103 -16.672 2.276 -12.725 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.035 3.482 -12.394 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.811 1.904 -14.075 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.571 4.330 -13.406 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.335 2.751 -15.091 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.730 3.973 -14.756 1.00 1.00 C ATOM 0 H PHE A 103 -18.861 3.744 -12.108 1.00 1.00 H new ATOM 0 HA PHE A 103 -19.045 1.345 -10.381 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.524 1.157 -10.916 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.671 0.509 -12.072 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.903 3.756 -11.358 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.284 0.967 -14.331 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.089 5.262 -13.149 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.434 2.462 -16.127 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.387 4.638 -15.535 1.00 1.00 H new ATOM 503 N LEU A 104 -18.667 4.165 -9.500 1.00 1.00 N ATOM 504 CA LEU A 104 -18.522 5.031 -8.323 1.00 1.00 C ATOM 505 C LEU A 104 -19.188 4.361 -7.104 1.00 1.00 C ATOM 506 O LEU A 104 -20.361 3.985 -7.146 1.00 1.00 O ATOM 507 CB LEU A 104 -19.119 6.418 -8.651 1.00 1.00 C ATOM 508 CG LEU A 104 -18.482 7.596 -7.887 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.915 8.916 -8.529 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.861 7.679 -6.407 1.00 1.00 C ATOM 0 H LEU A 104 -19.337 4.526 -10.179 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.472 5.176 -8.067 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.014 6.599 -9.721 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.187 6.398 -8.434 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.408 7.422 -7.947 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.464 9.748 -7.989 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.589 8.939 -9.569 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.001 9.002 -8.488 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.366 8.537 -5.952 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -19.941 7.791 -6.314 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.546 6.768 -5.899 1.00 1.00 H new ATOM 522 N ILE A 105 -18.421 4.180 -6.028 1.00 1.00 N ATOM 523 CA ILE A 105 -18.846 3.532 -4.780 1.00 1.00 C ATOM 524 C ILE A 105 -19.891 4.407 -4.065 1.00 1.00 C ATOM 525 O ILE A 105 -19.658 5.592 -3.822 1.00 1.00 O ATOM 526 CB ILE A 105 -17.620 3.240 -3.881 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.572 2.367 -4.612 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.106 2.511 -2.615 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.228 2.352 -3.880 1.00 1.00 C ATOM 0 H ILE A 105 -17.450 4.491 -5.998 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.315 2.575 -5.008 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.141 4.185 -3.624 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.948 1.348 -4.701 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.429 2.744 -5.625 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.255 2.297 -1.969 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.816 3.143 -2.082 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.592 1.577 -2.897 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.522 1.727 -4.428 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.838 3.368 -3.814 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.365 1.950 -2.876 1.00 1.00 H new ATOM 541 N GLN A 106 -21.040 3.820 -3.717 1.00 1.00 N ATOM 542 CA GLN A 106 -22.171 4.480 -3.042 1.00 1.00 C ATOM 543 C GLN A 106 -22.801 3.553 -1.975 1.00 1.00 C ATOM 544 O GLN A 106 -22.676 2.331 -2.090 1.00 1.00 O ATOM 545 CB GLN A 106 -23.220 4.889 -4.100 1.00 1.00 C ATOM 546 CG GLN A 106 -22.795 6.049 -5.018 1.00 1.00 C ATOM 547 CD GLN A 106 -22.689 7.389 -4.287 1.00 1.00 C ATOM 548 OE1 GLN A 106 -23.653 8.133 -4.153 1.00 1.00 O ATOM 549 NE2 GLN A 106 -21.529 7.749 -3.781 1.00 1.00 N ATOM 0 H GLN A 106 -21.219 2.833 -3.903 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.809 5.370 -2.526 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.449 4.021 -4.718 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.141 5.168 -3.588 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -21.832 5.812 -5.470 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -23.514 6.142 -5.832 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -20.717 7.141 -3.884 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -21.442 8.636 -3.286 1.00 1.00 H new ATOM 558 N PRO A 107 -23.494 4.100 -0.950 1.00 1.00 N ATOM 559 CA PRO A 107 -24.104 3.338 0.153 1.00 1.00 C ATOM 560 C PRO A 107 -25.415 2.617 -0.256 1.00 1.00 C ATOM 561 O PRO A 107 -26.480 2.816 0.335 1.00 1.00 O ATOM 562 CB PRO A 107 -24.277 4.364 1.283 1.00 1.00 C ATOM 563 CG PRO A 107 -24.570 5.652 0.521 1.00 1.00 C ATOM 564 CD PRO A 107 -23.656 5.530 -0.695 1.00 1.00 C ATOM 0 HA PRO A 107 -23.476 2.506 0.473 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.093 4.095 1.953 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.378 4.450 1.894 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.619 5.725 0.235 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.340 6.536 1.115 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.091 6.031 -1.559 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.692 6.002 -0.505 1.00 1.00 H new ATOM 572 N ASP A 108 -25.356 1.783 -1.301 1.00 1.00 N ATOM 573 CA ASP A 108 -26.460 0.948 -1.787 1.00 1.00 C ATOM 574 C ASP A 108 -26.937 -0.114 -0.766 1.00 1.00 C ATOM 575 O ASP A 108 -28.068 -0.600 -0.839 1.00 1.00 O ATOM 576 CB ASP A 108 -26.042 0.292 -3.113 1.00 1.00 C ATOM 577 CG ASP A 108 -27.227 -0.385 -3.825 1.00 1.00 C ATOM 578 OD1 ASP A 108 -28.193 0.320 -4.211 1.00 1.00 O ATOM 579 OD2 ASP A 108 -27.180 -1.619 -4.046 1.00 1.00 O ATOM 0 H ASP A 108 -24.505 1.667 -1.852 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.320 1.600 -1.941 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.609 1.047 -3.769 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -25.265 -0.448 -2.921 1.00 1.00 H new ATOM 584 N LEU A 109 -26.078 -0.426 0.212 1.00 1.00 N ATOM 585 CA LEU A 109 -26.323 -1.259 1.389 1.00 1.00 C ATOM 586 C LEU A 109 -26.081 -0.433 2.679 1.00 1.00 C ATOM 587 O LEU A 109 -25.342 0.558 2.629 1.00 1.00 O ATOM 588 CB LEU A 109 -25.399 -2.503 1.363 1.00 1.00 C ATOM 589 CG LEU A 109 -25.718 -3.657 0.389 1.00 1.00 C ATOM 590 CD1 LEU A 109 -27.157 -4.163 0.518 1.00 1.00 C ATOM 591 CD2 LEU A 109 -25.432 -3.333 -1.077 1.00 1.00 C ATOM 0 H LEU A 109 -25.121 -0.074 0.197 1.00 1.00 H new ATOM 0 HA LEU A 109 -27.359 -1.596 1.377 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -24.389 -2.157 1.143 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -25.381 -2.919 2.370 1.00 1.00 H new ATOM 0 HG LEU A 109 -25.032 -4.447 0.695 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -27.323 -4.974 -0.191 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -27.325 -4.528 1.531 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -27.850 -3.348 0.306 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -25.682 -4.195 -1.696 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -26.034 -2.478 -1.385 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -24.375 -3.095 -1.198 1.00 1.00 H new ATOM 603 N PRO A 110 -26.679 -0.818 3.831 1.00 1.00 N ATOM 604 CA PRO A 110 -26.521 -0.120 5.113 1.00 1.00 C ATOM 605 C PRO A 110 -25.068 0.224 5.484 1.00 1.00 C ATOM 606 O PRO A 110 -24.168 -0.618 5.403 1.00 1.00 O ATOM 607 CB PRO A 110 -27.187 -1.014 6.159 1.00 1.00 C ATOM 608 CG PRO A 110 -28.258 -1.752 5.359 1.00 1.00 C ATOM 609 CD PRO A 110 -27.599 -1.939 3.994 1.00 1.00 C ATOM 0 HA PRO A 110 -26.991 0.861 5.052 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -26.475 -1.705 6.610 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -27.622 -0.429 6.970 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -28.517 -2.707 5.816 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -29.179 -1.173 5.287 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -27.068 -2.889 3.945 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -28.345 -1.949 3.199 1.00 1.00 H new ATOM 617 N ALA A 111 -24.850 1.474 5.907 1.00 1.00 N ATOM 618 CA ALA A 111 -23.538 2.056 6.206 1.00 1.00 C ATOM 619 C ALA A 111 -23.624 3.147 7.299 1.00 1.00 C ATOM 620 O ALA A 111 -24.716 3.563 7.698 1.00 1.00 O ATOM 621 CB ALA A 111 -22.975 2.633 4.894 1.00 1.00 C ATOM 0 H ALA A 111 -25.613 2.134 6.056 1.00 1.00 H new ATOM 0 HA ALA A 111 -22.877 1.284 6.601 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -21.996 3.075 5.081 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -22.878 1.835 4.158 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -23.652 3.398 4.513 1.00 1.00 H new ATOM 627 N ILE A 112 -22.469 3.660 7.745 1.00 1.00 N ATOM 628 CA ILE A 112 -22.324 4.781 8.694 1.00 1.00 C ATOM 629 C ILE A 112 -22.506 6.148 8.004 1.00 1.00 C ATOM 630 O ILE A 112 -21.676 7.058 8.047 1.00 1.00 O ATOM 631 CB ILE A 112 -21.039 4.587 9.539 1.00 1.00 C ATOM 632 CG1 ILE A 112 -20.913 5.532 10.755 1.00 1.00 C ATOM 633 CG2 ILE A 112 -19.739 4.637 8.711 1.00 1.00 C ATOM 634 CD1 ILE A 112 -22.112 5.489 11.711 1.00 1.00 C ATOM 0 H ILE A 112 -21.568 3.291 7.443 1.00 1.00 H new ATOM 0 HA ILE A 112 -23.138 4.779 9.419 1.00 1.00 H new ATOM 0 HB ILE A 112 -21.165 3.576 9.927 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -20.011 5.274 11.310 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -20.785 6.553 10.396 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -18.882 4.494 9.370 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -19.755 3.847 7.960 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -19.659 5.605 8.217 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -21.944 6.181 12.537 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -23.016 5.777 11.174 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -22.229 4.478 12.102 1.00 1.00 H new ATOM 646 N LEU A 113 -23.643 6.238 7.319 1.00 1.00 N ATOM 647 CA LEU A 113 -24.072 7.333 6.448 1.00 1.00 C ATOM 648 C LEU A 113 -25.600 7.493 6.531 1.00 1.00 C ATOM 649 O LEU A 113 -26.345 6.538 6.293 1.00 1.00 O ATOM 650 CB LEU A 113 -23.579 7.006 5.018 1.00 1.00 C ATOM 651 CG LEU A 113 -23.755 8.074 3.919 1.00 1.00 C ATOM 652 CD1 LEU A 113 -25.193 8.235 3.424 1.00 1.00 C ATOM 653 CD2 LEU A 113 -23.217 9.444 4.334 1.00 1.00 C ATOM 0 H LEU A 113 -24.340 5.495 7.360 1.00 1.00 H new ATOM 0 HA LEU A 113 -23.646 8.288 6.755 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -22.518 6.765 5.080 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -24.092 6.103 4.688 1.00 1.00 H new ATOM 0 HG LEU A 113 -23.160 7.687 3.092 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -25.228 9.005 2.653 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -25.543 7.290 3.009 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -25.834 8.525 4.256 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -23.368 10.155 3.522 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -23.747 9.789 5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -22.152 9.365 4.554 1.00 1.00 H new ATOM 665 N GLU A 114 -26.064 8.704 6.865 1.00 1.00 N ATOM 666 CA GLU A 114 -27.488 9.086 6.981 1.00 1.00 C ATOM 667 C GLU A 114 -27.738 10.548 6.561 1.00 1.00 C ATOM 668 O GLU A 114 -28.598 10.773 5.676 1.00 1.00 O ATOM 669 CB GLU A 114 -27.981 8.806 8.409 1.00 1.00 C ATOM 670 CG GLU A 114 -29.474 9.115 8.607 1.00 1.00 C ATOM 671 CD GLU A 114 -29.952 8.713 10.022 1.00 1.00 C ATOM 672 OE1 GLU A 114 -29.853 9.540 10.966 1.00 1.00 O ATOM 673 OE2 GLU A 114 -30.455 7.574 10.207 1.00 1.00 O ATOM 0 H GLU A 114 -25.436 9.481 7.072 1.00 1.00 H new ATOM 0 HA GLU A 114 -28.065 8.476 6.286 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -27.798 7.759 8.650 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -27.397 9.401 9.111 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -29.650 10.179 8.451 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -30.060 8.581 7.858 1.00 1.00 H new TER 680 GLU A 114