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 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= -0.0243 USER MOD Single : A 76 LYS NZ :NH3+ 154:sc= 1.14 (180deg=0.674) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -61:sc= 0.92 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= 0.853 K(o=0.85,f=0) USER MOD Single : A 106 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -8.319 8.830 12.508 1.00 1.00 N ATOM 2 CA MET A 71 -8.339 9.346 11.107 1.00 1.00 C ATOM 3 C MET A 71 -8.316 8.185 10.101 1.00 1.00 C ATOM 4 O MET A 71 -7.534 7.247 10.258 1.00 1.00 O ATOM 5 CB MET A 71 -7.179 10.341 10.857 1.00 1.00 C ATOM 6 CG MET A 71 -7.262 11.048 9.495 1.00 1.00 C ATOM 7 SD MET A 71 -5.951 12.275 9.222 1.00 1.00 S ATOM 8 CE MET A 71 -6.396 12.844 7.556 1.00 1.00 C ATOM 0 HA MET A 71 -9.269 9.895 10.961 1.00 1.00 H new ATOM 0 HB2 MET A 71 -7.177 11.091 11.648 1.00 1.00 H new ATOM 0 HB3 MET A 71 -6.231 9.806 10.923 1.00 1.00 H new ATOM 0 HG2 MET A 71 -7.216 10.299 8.704 1.00 1.00 H new ATOM 0 HG3 MET A 71 -8.231 11.541 9.411 1.00 1.00 H new ATOM 0 HE1 MET A 71 -5.688 13.606 7.231 1.00 1.00 H new ATOM 0 HE2 MET A 71 -6.366 12.002 6.864 1.00 1.00 H new ATOM 0 HE3 MET A 71 -7.401 13.265 7.572 1.00 1.00 H new ATOM 20 N SER A 72 -9.167 8.241 9.068 1.00 1.00 N ATOM 21 CA SER A 72 -9.298 7.216 8.013 1.00 1.00 C ATOM 22 C SER A 72 -9.737 7.820 6.664 1.00 1.00 C ATOM 23 O SER A 72 -10.113 8.993 6.587 1.00 1.00 O ATOM 24 CB SER A 72 -10.291 6.130 8.460 1.00 1.00 C ATOM 25 OG SER A 72 -11.576 6.679 8.721 1.00 1.00 O ATOM 0 H SER A 72 -9.806 9.025 8.935 1.00 1.00 H new ATOM 0 HA SER A 72 -8.314 6.772 7.861 1.00 1.00 H new ATOM 0 HB2 SER A 72 -10.370 5.366 7.686 1.00 1.00 H new ATOM 0 HB3 SER A 72 -9.915 5.638 9.357 1.00 1.00 H new ATOM 0 HG SER A 72 -12.186 5.965 9.001 1.00 1.00 H new ATOM 31 N THR A 73 -9.672 7.023 5.590 1.00 1.00 N ATOM 32 CA THR A 73 -10.098 7.402 4.225 1.00 1.00 C ATOM 33 C THR A 73 -10.744 6.224 3.471 1.00 1.00 C ATOM 34 O THR A 73 -10.637 5.070 3.898 1.00 1.00 O ATOM 35 CB THR A 73 -8.940 8.044 3.456 1.00 1.00 C ATOM 36 OG1 THR A 73 -9.382 8.542 2.209 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.743 7.119 3.217 1.00 1.00 C ATOM 0 H THR A 73 -9.313 6.070 5.642 1.00 1.00 H new ATOM 0 HA THR A 73 -10.881 8.156 4.311 1.00 1.00 H new ATOM 0 HB THR A 73 -8.594 8.852 4.101 1.00 1.00 H new ATOM 0 HG1 THR A 73 -8.628 8.950 1.734 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.972 7.657 2.666 1.00 1.00 H new ATOM 0 HG22 THR A 73 -7.341 6.789 4.175 1.00 1.00 H new ATOM 0 HG23 THR A 73 -8.063 6.252 2.640 1.00 1.00 H new ATOM 45 N VAL A 74 -11.434 6.499 2.357 1.00 1.00 N ATOM 46 CA VAL A 74 -12.148 5.521 1.511 1.00 1.00 C ATOM 47 C VAL A 74 -12.090 5.928 0.023 1.00 1.00 C ATOM 48 O VAL A 74 -12.176 7.123 -0.285 1.00 1.00 O ATOM 49 CB VAL A 74 -13.601 5.349 2.018 1.00 1.00 C ATOM 50 CG1 VAL A 74 -14.427 6.645 1.995 1.00 1.00 C ATOM 51 CG2 VAL A 74 -14.407 4.256 1.309 1.00 1.00 C ATOM 0 H VAL A 74 -11.516 7.451 2.000 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.652 4.553 1.587 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.440 5.040 3.051 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -15.432 6.442 2.364 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -13.950 7.391 2.630 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -14.485 7.022 0.974 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -15.410 4.211 1.733 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -14.472 4.484 0.245 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.913 3.294 1.444 1.00 1.00 H new ATOM 61 N PRO A 75 -11.947 4.977 -0.923 1.00 1.00 N ATOM 62 CA PRO A 75 -11.984 5.253 -2.362 1.00 1.00 C ATOM 63 C PRO A 75 -13.339 5.789 -2.854 1.00 1.00 C ATOM 64 O PRO A 75 -14.385 5.614 -2.226 1.00 1.00 O ATOM 65 CB PRO A 75 -11.585 3.941 -3.054 1.00 1.00 C ATOM 66 CG PRO A 75 -11.914 2.866 -2.022 1.00 1.00 C ATOM 67 CD PRO A 75 -11.657 3.568 -0.692 1.00 1.00 C ATOM 0 HA PRO A 75 -11.292 6.059 -2.607 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.143 3.791 -3.978 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.527 3.933 -3.315 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -12.947 2.530 -2.107 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.282 1.986 -2.142 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.294 3.162 0.094 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.625 3.429 -0.370 1.00 1.00 H new ATOM 75 N LYS A 76 -13.299 6.423 -4.032 1.00 1.00 N ATOM 76 CA LYS A 76 -14.468 6.905 -4.791 1.00 1.00 C ATOM 77 C LYS A 76 -14.981 5.883 -5.810 1.00 1.00 C ATOM 78 O LYS A 76 -16.179 5.834 -6.057 1.00 1.00 O ATOM 79 CB LYS A 76 -14.151 8.234 -5.487 1.00 1.00 C ATOM 80 CG LYS A 76 -14.002 9.432 -4.541 1.00 1.00 C ATOM 81 CD LYS A 76 -13.702 10.703 -5.359 1.00 1.00 C ATOM 82 CE LYS A 76 -13.659 12.006 -4.539 1.00 1.00 C ATOM 83 NZ LYS A 76 -12.652 11.978 -3.439 1.00 1.00 N ATOM 0 H LYS A 76 -12.418 6.624 -4.505 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.266 7.058 -4.065 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.228 8.120 -6.055 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.942 8.451 -6.204 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.916 9.567 -3.962 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.198 9.248 -3.829 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.744 10.576 -5.863 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.459 10.805 -6.136 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -13.436 12.839 -5.205 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.645 12.193 -4.115 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -12.350 12.949 -3.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -13.075 11.547 -2.592 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -11.828 11.419 -3.737 1.00 1.00 H new ATOM 97 N TYR A 77 -14.116 5.039 -6.373 1.00 1.00 N ATOM 98 CA TYR A 77 -14.459 4.151 -7.496 1.00 1.00 C ATOM 99 C TYR A 77 -13.851 2.753 -7.329 1.00 1.00 C ATOM 100 O TYR A 77 -12.763 2.615 -6.764 1.00 1.00 O ATOM 101 CB TYR A 77 -13.970 4.768 -8.821 1.00 1.00 C ATOM 102 CG TYR A 77 -14.385 6.202 -9.085 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.581 7.253 -8.609 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.531 6.494 -9.850 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.927 8.591 -8.875 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.873 7.831 -10.131 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.075 8.888 -9.636 1.00 1.00 C ATOM 108 OH TYR A 77 -15.392 10.189 -9.888 1.00 1.00 O ATOM 0 H TYR A 77 -13.148 4.948 -6.064 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.544 4.046 -7.510 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.881 4.717 -8.841 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.333 4.150 -9.642 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.693 7.032 -8.036 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.149 5.690 -10.222 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.311 9.392 -8.495 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.747 8.049 -10.726 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.210 10.228 -10.426 1.00 1.00 H new ATOM 118 N ARG A 78 -14.523 1.734 -7.884 1.00 1.00 N ATOM 119 CA ARG A 78 -14.069 0.333 -7.937 1.00 1.00 C ATOM 120 C ARG A 78 -14.487 -0.318 -9.261 1.00 1.00 C ATOM 121 O ARG A 78 -15.670 -0.544 -9.496 1.00 1.00 O ATOM 122 CB ARG A 78 -14.630 -0.443 -6.728 1.00 1.00 C ATOM 123 CG ARG A 78 -14.120 -1.899 -6.691 1.00 1.00 C ATOM 124 CD ARG A 78 -14.556 -2.627 -5.413 1.00 1.00 C ATOM 125 NE ARG A 78 -16.020 -2.849 -5.375 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.719 -3.349 -4.370 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.159 -3.707 -3.250 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.010 -3.497 -4.471 1.00 1.00 N ATOM 0 H ARG A 78 -15.433 1.866 -8.326 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.980 0.306 -7.887 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.345 0.065 -5.807 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.719 -0.441 -6.769 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.496 -2.437 -7.561 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.032 -1.904 -6.758 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.042 -3.586 -5.348 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.255 -2.044 -4.543 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.543 -2.589 -6.211 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.151 -3.605 -3.128 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.728 -4.089 -2.495 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.489 -3.226 -5.330 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.542 -3.884 -3.691 1.00 1.00 H new ATOM 142 N ASP A 79 -13.512 -0.633 -10.109 1.00 1.00 N ATOM 143 CA ASP A 79 -13.702 -1.303 -11.397 1.00 1.00 C ATOM 144 C ASP A 79 -14.280 -2.727 -11.219 1.00 1.00 C ATOM 145 O ASP A 79 -13.620 -3.571 -10.603 1.00 1.00 O ATOM 146 CB ASP A 79 -12.352 -1.384 -12.118 1.00 1.00 C ATOM 147 CG ASP A 79 -12.488 -2.178 -13.422 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.149 -1.694 -14.369 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.974 -3.319 -13.461 1.00 1.00 O ATOM 0 H ASP A 79 -12.533 -0.423 -9.914 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.416 -0.725 -11.984 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.987 -0.380 -12.333 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.615 -1.859 -11.471 1.00 1.00 H new ATOM 154 N PRO A 80 -15.477 -3.043 -11.749 1.00 1.00 N ATOM 155 CA PRO A 80 -16.114 -4.345 -11.537 1.00 1.00 C ATOM 156 C PRO A 80 -15.438 -5.504 -12.297 1.00 1.00 C ATOM 157 O PRO A 80 -15.619 -6.665 -11.927 1.00 1.00 O ATOM 158 CB PRO A 80 -17.569 -4.153 -11.982 1.00 1.00 C ATOM 159 CG PRO A 80 -17.482 -3.053 -13.036 1.00 1.00 C ATOM 160 CD PRO A 80 -16.360 -2.165 -12.500 1.00 1.00 C ATOM 0 HA PRO A 80 -16.029 -4.641 -10.491 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -17.986 -5.071 -12.395 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.207 -3.860 -11.149 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.246 -3.454 -14.022 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.421 -2.507 -13.131 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.825 -1.678 -13.315 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.758 -1.375 -11.863 1.00 1.00 H new ATOM 168 N ALA A 81 -14.658 -5.213 -13.346 1.00 1.00 N ATOM 169 CA ALA A 81 -13.987 -6.218 -14.172 1.00 1.00 C ATOM 170 C ALA A 81 -12.697 -6.790 -13.534 1.00 1.00 C ATOM 171 O ALA A 81 -12.332 -7.933 -13.822 1.00 1.00 O ATOM 172 CB ALA A 81 -13.704 -5.585 -15.539 1.00 1.00 C ATOM 0 H ALA A 81 -14.474 -4.256 -13.647 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.647 -7.080 -14.272 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.203 -6.311 -16.179 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.643 -5.281 -16.001 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.064 -4.712 -15.410 1.00 1.00 H new ATOM 178 N THR A 82 -12.031 -6.031 -12.654 1.00 1.00 N ATOM 179 CA THR A 82 -10.714 -6.377 -12.074 1.00 1.00 C ATOM 180 C THR A 82 -10.595 -6.176 -10.558 1.00 1.00 C ATOM 181 O THR A 82 -9.712 -6.770 -9.931 1.00 1.00 O ATOM 182 CB THR A 82 -9.586 -5.579 -12.724 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.727 -4.201 -12.476 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.508 -5.834 -14.222 1.00 1.00 C ATOM 0 H THR A 82 -12.394 -5.140 -12.315 1.00 1.00 H new ATOM 0 HA THR A 82 -10.626 -7.444 -12.279 1.00 1.00 H new ATOM 0 HB THR A 82 -8.655 -5.921 -12.272 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.575 -3.886 -12.853 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.694 -5.249 -14.649 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.326 -6.894 -14.402 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.448 -5.543 -14.690 1.00 1.00 H new ATOM 192 N GLY A 83 -11.451 -5.350 -9.949 1.00 1.00 N ATOM 193 CA GLY A 83 -11.390 -4.984 -8.529 1.00 1.00 C ATOM 194 C GLY A 83 -10.472 -3.789 -8.208 1.00 1.00 C ATOM 195 O GLY A 83 -10.365 -3.416 -7.036 1.00 1.00 O ATOM 0 H GLY A 83 -12.226 -4.906 -10.442 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.398 -4.753 -8.184 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.049 -5.849 -7.960 1.00 1.00 H new ATOM 199 N LYS A 84 -9.813 -3.183 -9.211 1.00 1.00 N ATOM 200 CA LYS A 84 -8.998 -1.956 -9.060 1.00 1.00 C ATOM 201 C LYS A 84 -9.825 -0.780 -8.526 1.00 1.00 C ATOM 202 O LYS A 84 -11.015 -0.675 -8.815 1.00 1.00 O ATOM 203 CB LYS A 84 -8.336 -1.604 -10.403 1.00 1.00 C ATOM 204 CG LYS A 84 -7.208 -2.594 -10.723 1.00 1.00 C ATOM 205 CD LYS A 84 -6.430 -2.182 -11.979 1.00 1.00 C ATOM 206 CE LYS A 84 -7.247 -2.377 -13.267 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.429 -2.114 -14.485 1.00 1.00 N ATOM 0 H LYS A 84 -9.830 -3.535 -10.168 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.221 -2.153 -8.321 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.081 -1.623 -11.198 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.938 -0.590 -10.364 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.525 -2.654 -9.875 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.628 -3.590 -10.865 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.136 -1.136 -11.894 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -5.512 -2.767 -12.042 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -7.634 -3.395 -13.302 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -8.108 -1.709 -13.256 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -7.014 -2.256 -15.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.081 -1.134 -14.464 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.621 -2.768 -14.508 1.00 1.00 H new ATOM 221 N THR A 85 -9.196 0.125 -7.776 1.00 1.00 N ATOM 222 CA THR A 85 -9.866 1.256 -7.096 1.00 1.00 C ATOM 223 C THR A 85 -9.158 2.598 -7.312 1.00 1.00 C ATOM 224 O THR A 85 -7.970 2.643 -7.640 1.00 1.00 O ATOM 225 CB THR A 85 -10.001 1.010 -5.580 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.745 0.678 -5.013 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.980 -0.117 -5.252 1.00 1.00 C ATOM 0 H THR A 85 -8.189 0.101 -7.615 1.00 1.00 H new ATOM 0 HA THR A 85 -10.854 1.313 -7.553 1.00 1.00 H new ATOM 0 HB THR A 85 -10.382 1.940 -5.158 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.850 0.527 -4.050 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.036 -0.247 -4.171 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.967 0.135 -5.639 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.636 -1.043 -5.712 1.00 1.00 H new ATOM 235 N TRP A 86 -9.893 3.702 -7.112 1.00 1.00 N ATOM 236 CA TRP A 86 -9.360 5.073 -7.178 1.00 1.00 C ATOM 237 C TRP A 86 -10.140 6.033 -6.267 1.00 1.00 C ATOM 238 O TRP A 86 -11.274 5.745 -5.880 1.00 1.00 O ATOM 239 CB TRP A 86 -9.371 5.539 -8.644 1.00 1.00 C ATOM 240 CG TRP A 86 -8.726 6.869 -8.899 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.435 7.182 -8.637 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.324 8.089 -9.434 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.206 8.508 -8.950 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.337 9.119 -9.444 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.608 8.432 -9.900 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.618 10.430 -9.856 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.912 9.745 -10.300 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.929 10.747 -10.256 1.00 1.00 C ATOM 0 H TRP A 86 -10.889 3.668 -6.897 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.334 5.077 -6.809 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.867 4.787 -9.251 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.405 5.584 -8.986 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.697 6.499 -8.243 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.308 8.977 -8.830 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.374 7.672 -9.951 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.843 11.182 -9.866 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.908 9.985 -10.643 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.180 11.761 -10.529 1.00 1.00 H new ATOM 259 N SER A 87 -9.552 7.183 -5.922 1.00 1.00 N ATOM 260 CA SER A 87 -10.065 8.105 -4.884 1.00 1.00 C ATOM 261 C SER A 87 -9.969 9.603 -5.210 1.00 1.00 C ATOM 262 O SER A 87 -10.510 10.414 -4.458 1.00 1.00 O ATOM 263 CB SER A 87 -9.263 7.848 -3.601 1.00 1.00 C ATOM 264 OG SER A 87 -7.890 8.157 -3.819 1.00 1.00 O ATOM 0 H SER A 87 -8.691 7.512 -6.359 1.00 1.00 H new ATOM 0 HA SER A 87 -11.131 7.894 -4.795 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.657 8.457 -2.787 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.367 6.806 -3.299 1.00 1.00 H new ATOM 0 HG SER A 87 -7.383 7.993 -2.996 1.00 1.00 H new ATOM 270 N GLY A 88 -9.291 9.993 -6.294 1.00 1.00 N ATOM 271 CA GLY A 88 -9.045 11.399 -6.657 1.00 1.00 C ATOM 272 C GLY A 88 -7.556 11.782 -6.684 1.00 1.00 C ATOM 273 O GLY A 88 -7.186 12.754 -7.346 1.00 1.00 O ATOM 0 H GLY A 88 -8.889 9.331 -6.958 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -9.478 11.592 -7.638 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -9.564 12.044 -5.947 1.00 1.00 H new ATOM 277 N ARG A 89 -6.698 11.027 -5.980 1.00 1.00 N ATOM 278 CA ARG A 89 -5.237 11.243 -5.924 1.00 1.00 C ATOM 279 C ARG A 89 -4.546 10.856 -7.239 1.00 1.00 C ATOM 280 O ARG A 89 -4.966 9.914 -7.915 1.00 1.00 O ATOM 281 CB ARG A 89 -4.633 10.437 -4.756 1.00 1.00 C ATOM 282 CG ARG A 89 -5.130 10.929 -3.386 1.00 1.00 C ATOM 283 CD ARG A 89 -4.481 10.160 -2.226 1.00 1.00 C ATOM 284 NE ARG A 89 -3.040 10.463 -2.090 1.00 1.00 N ATOM 285 CZ ARG A 89 -2.167 9.845 -1.309 1.00 1.00 C ATOM 286 NH1 ARG A 89 -2.512 8.848 -0.541 1.00 1.00 N ATOM 287 NH2 ARG A 89 -0.920 10.222 -1.282 1.00 1.00 N ATOM 0 H ARG A 89 -7.004 10.231 -5.420 1.00 1.00 H new ATOM 0 HA ARG A 89 -5.067 12.308 -5.765 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -4.887 9.384 -4.875 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -3.546 10.509 -4.792 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -4.913 11.992 -3.282 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -6.213 10.819 -3.333 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -4.992 10.410 -1.296 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.612 9.089 -2.384 1.00 1.00 H new ATOM 0 HE ARG A 89 -2.680 11.230 -2.658 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -3.479 8.523 -0.531 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -1.815 8.394 0.049 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -0.609 10.999 -1.865 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -0.255 9.740 -0.677 1.00 1.00 H new ATOM 301 N GLY A 90 -3.444 11.539 -7.563 1.00 1.00 N ATOM 302 CA GLY A 90 -2.647 11.297 -8.778 1.00 1.00 C ATOM 303 C GLY A 90 -3.412 11.518 -10.098 1.00 1.00 C ATOM 304 O GLY A 90 -4.492 12.117 -10.126 1.00 1.00 O ATOM 0 H GLY A 90 -3.071 12.289 -6.981 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -1.776 11.953 -8.763 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.275 10.273 -8.755 1.00 1.00 H new ATOM 308 N ARG A 91 -2.835 11.039 -11.209 1.00 1.00 N ATOM 309 CA ARG A 91 -3.497 11.010 -12.530 1.00 1.00 C ATOM 310 C ARG A 91 -4.695 10.046 -12.532 1.00 1.00 C ATOM 311 O ARG A 91 -4.633 8.964 -11.945 1.00 1.00 O ATOM 312 CB ARG A 91 -2.502 10.635 -13.634 1.00 1.00 C ATOM 313 CG ARG A 91 -1.330 11.622 -13.757 1.00 1.00 C ATOM 314 CD ARG A 91 -0.423 11.252 -14.938 1.00 1.00 C ATOM 315 NE ARG A 91 0.708 12.194 -15.060 1.00 1.00 N ATOM 316 CZ ARG A 91 1.681 12.155 -15.953 1.00 1.00 C ATOM 317 NH1 ARG A 91 1.743 11.233 -16.875 1.00 1.00 N ATOM 318 NH2 ARG A 91 2.624 13.052 -15.939 1.00 1.00 N ATOM 0 H ARG A 91 -1.889 10.657 -11.221 1.00 1.00 H new ATOM 0 HA ARG A 91 -3.871 12.013 -12.733 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.109 9.638 -13.436 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.029 10.586 -14.587 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -1.714 12.633 -13.891 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -0.750 11.621 -12.834 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -0.043 10.239 -14.804 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -1.004 11.256 -15.861 1.00 1.00 H new ATOM 0 HE ARG A 91 0.741 12.956 -14.383 1.00 1.00 H new ATOM 0 HH11 ARG A 91 1.025 10.510 -16.923 1.00 1.00 H new ATOM 0 HH12 ARG A 91 2.510 11.235 -17.548 1.00 1.00 H new ATOM 0 HH21 ARG A 91 2.615 13.791 -15.236 1.00 1.00 H new ATOM 0 HH22 ARG A 91 3.372 13.016 -16.631 1.00 1.00 H new ATOM 332 N GLN A 92 -5.775 10.428 -13.215 1.00 1.00 N ATOM 333 CA GLN A 92 -6.991 9.613 -13.347 1.00 1.00 C ATOM 334 C GLN A 92 -6.718 8.292 -14.121 1.00 1.00 C ATOM 335 O GLN A 92 -6.072 8.346 -15.175 1.00 1.00 O ATOM 336 CB GLN A 92 -8.062 10.468 -14.046 1.00 1.00 C ATOM 337 CG GLN A 92 -9.424 9.768 -14.095 1.00 1.00 C ATOM 338 CD GLN A 92 -10.483 10.619 -14.794 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.232 11.363 -14.174 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.593 10.543 -16.106 1.00 1.00 N ATOM 0 H GLN A 92 -5.834 11.323 -13.700 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.342 9.314 -12.359 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.163 11.419 -13.523 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.736 10.696 -15.061 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.323 8.816 -14.616 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.752 9.543 -13.080 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -9.975 9.927 -16.635 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.296 11.100 -16.592 1.00 1.00 H new ATOM 349 N PRO A 93 -7.201 7.119 -13.652 1.00 1.00 N ATOM 350 CA PRO A 93 -7.063 5.840 -14.364 1.00 1.00 C ATOM 351 C PRO A 93 -7.692 5.807 -15.770 1.00 1.00 C ATOM 352 O PRO A 93 -8.645 6.533 -16.060 1.00 1.00 O ATOM 353 CB PRO A 93 -7.723 4.786 -13.471 1.00 1.00 C ATOM 354 CG PRO A 93 -7.754 5.411 -12.083 1.00 1.00 C ATOM 355 CD PRO A 93 -7.835 6.909 -12.357 1.00 1.00 C ATOM 0 HA PRO A 93 -6.003 5.658 -14.540 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -8.728 4.547 -13.819 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.155 3.856 -13.473 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -8.612 5.063 -11.507 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -6.862 5.157 -11.511 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -8.871 7.247 -12.371 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.326 7.476 -11.578 1.00 1.00 H new ATOM 363 N ALA A 94 -7.224 4.885 -16.618 1.00 1.00 N ATOM 364 CA ALA A 94 -7.755 4.684 -17.973 1.00 1.00 C ATOM 365 C ALA A 94 -9.206 4.151 -17.993 1.00 1.00 C ATOM 366 O ALA A 94 -10.021 4.610 -18.794 1.00 1.00 O ATOM 367 CB ALA A 94 -6.804 3.735 -18.720 1.00 1.00 C ATOM 0 H ALA A 94 -6.460 4.252 -16.383 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.804 5.653 -18.470 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.176 3.569 -19.731 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.810 4.179 -18.768 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.751 2.783 -18.192 1.00 1.00 H new ATOM 373 N TRP A 95 -9.557 3.223 -17.085 1.00 1.00 N ATOM 374 CA TRP A 95 -10.924 2.680 -16.958 1.00 1.00 C ATOM 375 C TRP A 95 -11.957 3.741 -16.542 1.00 1.00 C ATOM 376 O TRP A 95 -13.100 3.704 -17.000 1.00 1.00 O ATOM 377 CB TRP A 95 -10.943 1.481 -15.986 1.00 1.00 C ATOM 378 CG TRP A 95 -10.352 1.678 -14.623 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.049 1.496 -14.306 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.030 1.992 -13.362 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.864 1.706 -12.955 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.050 1.996 -12.322 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.373 2.218 -12.974 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.371 2.228 -10.980 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.708 2.433 -11.621 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.712 2.446 -10.630 1.00 1.00 C ATOM 0 H TRP A 95 -8.898 2.826 -16.415 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.219 2.338 -17.950 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -11.980 1.168 -15.860 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.417 0.654 -16.463 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.271 1.227 -15.005 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -7.961 1.653 -12.485 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.150 2.226 -13.724 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.598 2.239 -10.225 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.740 2.589 -11.344 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.979 2.624 -9.599 1.00 1.00 H new ATOM 397 N LEU A 96 -11.527 4.737 -15.758 1.00 1.00 N ATOM 398 CA LEU A 96 -12.335 5.874 -15.306 1.00 1.00 C ATOM 399 C LEU A 96 -12.915 6.708 -16.467 1.00 1.00 C ATOM 400 O LEU A 96 -14.039 7.197 -16.384 1.00 1.00 O ATOM 401 CB LEU A 96 -11.460 6.755 -14.384 1.00 1.00 C ATOM 402 CG LEU A 96 -12.055 7.156 -13.026 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.348 7.955 -13.158 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.252 5.936 -12.128 1.00 1.00 C ATOM 0 H LEU A 96 -10.570 4.774 -15.408 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.197 5.484 -14.765 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.524 6.227 -14.200 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.210 7.667 -14.926 1.00 1.00 H new ATOM 0 HG LEU A 96 -11.328 7.817 -12.554 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.721 8.210 -12.166 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -13.155 8.869 -13.719 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -14.093 7.357 -13.683 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -12.674 6.251 -11.174 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.931 5.234 -12.612 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -11.291 5.451 -11.957 1.00 1.00 H new ATOM 416 N GLY A 97 -12.165 6.839 -17.568 1.00 1.00 N ATOM 417 CA GLY A 97 -12.475 7.689 -18.725 1.00 1.00 C ATOM 418 C GLY A 97 -13.523 7.114 -19.694 1.00 1.00 C ATOM 419 O GLY A 97 -13.295 7.110 -20.906 1.00 1.00 O ATOM 0 H GLY A 97 -11.287 6.333 -17.682 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.828 8.654 -18.363 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.554 7.874 -19.278 1.00 1.00 H new ATOM 423 N ASN A 98 -14.645 6.604 -19.171 1.00 1.00 N ATOM 424 CA ASN A 98 -15.729 5.987 -19.954 1.00 1.00 C ATOM 425 C ASN A 98 -17.114 6.467 -19.481 1.00 1.00 C ATOM 426 O ASN A 98 -17.813 7.157 -20.226 1.00 1.00 O ATOM 427 CB ASN A 98 -15.594 4.451 -19.873 1.00 1.00 C ATOM 428 CG ASN A 98 -14.363 3.939 -20.605 1.00 1.00 C ATOM 429 OD1 ASN A 98 -14.322 3.858 -21.826 1.00 1.00 O ATOM 430 ND2 ASN A 98 -13.330 3.556 -19.890 1.00 1.00 N ATOM 0 H ASN A 98 -14.831 6.608 -18.168 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.641 6.296 -20.996 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.544 4.148 -18.827 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.485 3.988 -20.297 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -12.497 3.192 -20.352 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -13.361 3.622 -18.873 1.00 1.00 H new ATOM 437 N ASP A 99 -17.491 6.153 -18.236 1.00 1.00 N ATOM 438 CA ASP A 99 -18.733 6.602 -17.588 1.00 1.00 C ATOM 439 C ASP A 99 -18.573 6.535 -16.051 1.00 1.00 C ATOM 440 O ASP A 99 -18.983 5.544 -15.441 1.00 1.00 O ATOM 441 CB ASP A 99 -19.928 5.762 -18.080 1.00 1.00 C ATOM 442 CG ASP A 99 -21.271 6.222 -17.477 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.374 7.364 -16.961 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.254 5.444 -17.552 1.00 1.00 O ATOM 0 H ASP A 99 -16.923 5.560 -17.631 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.933 7.639 -17.859 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -19.984 5.820 -19.167 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.760 4.716 -17.825 1.00 1.00 H new ATOM 449 N PRO A 100 -17.911 7.530 -15.419 1.00 1.00 N ATOM 450 CA PRO A 100 -17.499 7.495 -14.011 1.00 1.00 C ATOM 451 C PRO A 100 -18.534 6.967 -13.004 1.00 1.00 C ATOM 452 O PRO A 100 -18.191 6.196 -12.107 1.00 1.00 O ATOM 453 CB PRO A 100 -17.050 8.918 -13.684 1.00 1.00 C ATOM 454 CG PRO A 100 -16.530 9.438 -15.021 1.00 1.00 C ATOM 455 CD PRO A 100 -17.427 8.752 -16.049 1.00 1.00 C ATOM 0 HA PRO A 100 -16.704 6.758 -13.902 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -17.875 9.524 -13.310 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.274 8.929 -12.919 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.605 10.524 -15.085 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.481 9.181 -15.170 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.258 9.398 -16.333 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.873 8.527 -16.960 1.00 1.00 H new ATOM 463 N ALA A 101 -19.805 7.351 -13.152 1.00 1.00 N ATOM 464 CA ALA A 101 -20.889 6.955 -12.254 1.00 1.00 C ATOM 465 C ALA A 101 -21.205 5.442 -12.255 1.00 1.00 C ATOM 466 O ALA A 101 -21.751 4.940 -11.269 1.00 1.00 O ATOM 467 CB ALA A 101 -22.127 7.777 -12.628 1.00 1.00 C ATOM 0 H ALA A 101 -20.113 7.956 -13.913 1.00 1.00 H new ATOM 0 HA ALA A 101 -20.567 7.159 -11.233 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -22.956 7.504 -11.975 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -21.908 8.838 -12.512 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.399 7.574 -13.664 1.00 1.00 H new ATOM 473 N ALA A 102 -20.861 4.706 -13.320 1.00 1.00 N ATOM 474 CA ALA A 102 -21.150 3.274 -13.465 1.00 1.00 C ATOM 475 C ALA A 102 -20.398 2.379 -12.455 1.00 1.00 C ATOM 476 O ALA A 102 -20.875 1.292 -12.115 1.00 1.00 O ATOM 477 CB ALA A 102 -20.820 2.856 -14.903 1.00 1.00 C ATOM 0 H ALA A 102 -20.364 5.097 -14.120 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.208 3.129 -13.247 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -21.029 1.794 -15.030 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.431 3.431 -15.598 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.766 3.045 -15.104 1.00 1.00 H new ATOM 483 N PHE A 103 -19.244 2.844 -11.962 1.00 1.00 N ATOM 484 CA PHE A 103 -18.356 2.123 -11.037 1.00 1.00 C ATOM 485 C PHE A 103 -17.923 2.998 -9.836 1.00 1.00 C ATOM 486 O PHE A 103 -16.988 2.656 -9.112 1.00 1.00 O ATOM 487 CB PHE A 103 -17.192 1.525 -11.858 1.00 1.00 C ATOM 488 CG PHE A 103 -16.616 2.450 -12.909 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.979 3.636 -12.518 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.783 2.166 -14.279 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.532 4.545 -13.486 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.328 3.075 -15.250 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.704 4.269 -14.853 1.00 1.00 C ATOM 0 H PHE A 103 -18.888 3.768 -12.205 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.887 1.298 -10.562 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.395 1.234 -11.174 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.540 0.615 -12.346 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.833 3.849 -11.469 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.262 1.247 -14.584 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.053 5.463 -13.180 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.458 2.856 -16.299 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.358 4.972 -15.596 1.00 1.00 H new ATOM 503 N LEU A 104 -18.596 4.134 -9.608 1.00 1.00 N ATOM 504 CA LEU A 104 -18.458 4.955 -8.399 1.00 1.00 C ATOM 505 C LEU A 104 -19.107 4.205 -7.221 1.00 1.00 C ATOM 506 O LEU A 104 -20.243 3.739 -7.331 1.00 1.00 O ATOM 507 CB LEU A 104 -19.094 6.340 -8.653 1.00 1.00 C ATOM 508 CG LEU A 104 -18.489 7.510 -7.846 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.943 8.835 -8.465 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.891 7.552 -6.372 1.00 1.00 C ATOM 0 H LEU A 104 -19.267 4.516 -10.275 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.411 5.124 -8.147 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.007 6.571 -9.715 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.158 6.278 -8.427 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.411 7.357 -7.889 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.519 9.665 -7.900 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.603 8.889 -9.499 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.031 8.896 -8.438 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.417 8.407 -5.890 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -19.974 7.645 -6.293 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.569 6.634 -5.881 1.00 1.00 H new ATOM 522 N ILE A 105 -18.388 4.055 -6.109 1.00 1.00 N ATOM 523 CA ILE A 105 -18.847 3.344 -4.906 1.00 1.00 C ATOM 524 C ILE A 105 -20.021 4.110 -4.267 1.00 1.00 C ATOM 525 O ILE A 105 -19.885 5.276 -3.892 1.00 1.00 O ATOM 526 CB ILE A 105 -17.672 3.137 -3.917 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.550 2.284 -4.567 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.168 2.462 -2.623 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.231 2.393 -3.800 1.00 1.00 C ATOM 0 H ILE A 105 -17.445 4.433 -6.013 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.208 2.353 -5.181 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.263 4.116 -3.668 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.863 1.241 -4.604 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.399 2.608 -5.597 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.330 2.324 -1.940 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.922 3.092 -2.150 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.604 1.492 -2.863 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.474 1.780 -4.289 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.903 3.432 -3.786 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.375 2.044 -2.777 1.00 1.00 H new ATOM 541 N GLN A 106 -21.180 3.451 -4.161 1.00 1.00 N ATOM 542 CA GLN A 106 -22.472 4.046 -3.776 1.00 1.00 C ATOM 543 C GLN A 106 -23.261 3.114 -2.821 1.00 1.00 C ATOM 544 O GLN A 106 -22.949 1.920 -2.755 1.00 1.00 O ATOM 545 CB GLN A 106 -23.278 4.324 -5.065 1.00 1.00 C ATOM 546 CG GLN A 106 -22.766 5.537 -5.859 1.00 1.00 C ATOM 547 CD GLN A 106 -23.330 5.569 -7.279 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.335 6.205 -7.572 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.694 4.894 -8.213 1.00 1.00 N ATOM 0 H GLN A 106 -21.250 2.451 -4.347 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.299 4.977 -3.235 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.243 3.441 -5.703 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.323 4.487 -4.802 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -23.042 6.454 -5.338 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.677 5.510 -5.902 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.856 4.362 -7.977 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -23.039 4.903 -9.173 1.00 1.00 H new ATOM 558 N PRO A 107 -24.285 3.617 -2.092 1.00 1.00 N ATOM 559 CA PRO A 107 -25.085 2.824 -1.144 1.00 1.00 C ATOM 560 C PRO A 107 -25.868 1.627 -1.719 1.00 1.00 C ATOM 561 O PRO A 107 -26.337 0.782 -0.953 1.00 1.00 O ATOM 562 CB PRO A 107 -26.067 3.811 -0.497 1.00 1.00 C ATOM 563 CG PRO A 107 -25.396 5.170 -0.664 1.00 1.00 C ATOM 564 CD PRO A 107 -24.670 5.024 -1.998 1.00 1.00 C ATOM 0 HA PRO A 107 -24.384 2.354 -0.454 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -27.040 3.784 -0.988 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -26.234 3.576 0.554 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.124 5.981 -0.686 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.705 5.384 0.152 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -25.317 5.308 -2.828 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.795 5.672 -2.039 1.00 1.00 H new ATOM 572 N ASP A 108 -26.037 1.567 -3.046 1.00 1.00 N ATOM 573 CA ASP A 108 -26.918 0.634 -3.785 1.00 1.00 C ATOM 574 C ASP A 108 -28.373 0.556 -3.246 1.00 1.00 C ATOM 575 O ASP A 108 -29.083 -0.433 -3.437 1.00 1.00 O ATOM 576 CB ASP A 108 -26.218 -0.736 -3.895 1.00 1.00 C ATOM 577 CG ASP A 108 -26.862 -1.669 -4.941 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.131 -1.224 -6.084 1.00 1.00 O ATOM 579 OD2 ASP A 108 -27.053 -2.874 -4.640 1.00 1.00 O ATOM 0 H ASP A 108 -25.539 2.199 -3.673 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.063 1.034 -4.789 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.170 -0.581 -4.153 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.238 -1.225 -2.921 1.00 1.00 H new ATOM 584 N LEU A 109 -28.818 1.626 -2.578 1.00 1.00 N ATOM 585 CA LEU A 109 -30.134 1.805 -1.954 1.00 1.00 C ATOM 586 C LEU A 109 -30.628 3.262 -2.134 1.00 1.00 C ATOM 587 O LEU A 109 -29.803 4.158 -2.353 1.00 1.00 O ATOM 588 CB LEU A 109 -30.019 1.473 -0.449 1.00 1.00 C ATOM 589 CG LEU A 109 -29.829 -0.018 -0.105 1.00 1.00 C ATOM 590 CD1 LEU A 109 -29.582 -0.166 1.397 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.057 -0.861 -0.460 1.00 1.00 C ATOM 0 H LEU A 109 -28.227 2.447 -2.450 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.853 1.139 -2.431 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -29.179 2.032 -0.036 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.918 1.831 0.053 1.00 1.00 H new ATOM 0 HG LEU A 109 -28.981 -0.373 -0.690 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -29.448 -1.220 1.642 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -28.685 0.388 1.675 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -30.437 0.228 1.947 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -30.871 -1.903 -0.198 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -31.922 -0.496 0.094 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.253 -0.785 -1.529 1.00 1.00 H new ATOM 603 N PRO A 110 -31.948 3.530 -2.019 1.00 1.00 N ATOM 604 CA PRO A 110 -32.503 4.885 -1.986 1.00 1.00 C ATOM 605 C PRO A 110 -31.854 5.802 -0.933 1.00 1.00 C ATOM 606 O PRO A 110 -31.515 5.364 0.171 1.00 1.00 O ATOM 607 CB PRO A 110 -34.000 4.722 -1.725 1.00 1.00 C ATOM 608 CG PRO A 110 -34.305 3.309 -2.222 1.00 1.00 C ATOM 609 CD PRO A 110 -33.019 2.547 -1.913 1.00 1.00 C ATOM 0 HA PRO A 110 -32.299 5.382 -2.934 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -34.236 4.833 -0.667 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -34.583 5.470 -2.262 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -35.163 2.877 -1.707 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -34.534 3.297 -3.288 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -33.052 2.109 -0.915 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -32.870 1.727 -2.616 1.00 1.00 H new ATOM 617 N ALA A 111 -31.749 7.096 -1.260 1.00 1.00 N ATOM 618 CA ALA A 111 -31.211 8.144 -0.376 1.00 1.00 C ATOM 619 C ALA A 111 -31.996 9.471 -0.473 1.00 1.00 C ATOM 620 O ALA A 111 -31.446 10.563 -0.314 1.00 1.00 O ATOM 621 CB ALA A 111 -29.709 8.287 -0.665 1.00 1.00 C ATOM 0 H ALA A 111 -32.042 7.455 -2.169 1.00 1.00 H new ATOM 0 HA ALA A 111 -31.339 7.850 0.666 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -29.287 9.059 -0.022 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -29.209 7.338 -0.470 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -29.564 8.566 -1.709 1.00 1.00 H new ATOM 627 N ILE A 112 -33.300 9.343 -0.738 1.00 1.00 N ATOM 628 CA ILE A 112 -34.285 10.422 -0.945 1.00 1.00 C ATOM 629 C ILE A 112 -35.526 10.079 -0.101 1.00 1.00 C ATOM 630 O ILE A 112 -36.542 9.574 -0.588 1.00 1.00 O ATOM 631 CB ILE A 112 -34.595 10.622 -2.453 1.00 1.00 C ATOM 632 CG1 ILE A 112 -33.350 10.891 -3.331 1.00 1.00 C ATOM 633 CG2 ILE A 112 -35.603 11.761 -2.684 1.00 1.00 C ATOM 634 CD1 ILE A 112 -32.615 12.218 -3.081 1.00 1.00 C ATOM 0 H ILE A 112 -33.730 8.422 -0.820 1.00 1.00 H new ATOM 0 HA ILE A 112 -33.891 11.383 -0.615 1.00 1.00 H new ATOM 0 HB ILE A 112 -35.020 9.667 -2.762 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -32.643 10.075 -3.182 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -33.656 10.861 -4.377 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -35.793 11.868 -3.752 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -36.537 11.530 -2.171 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -35.195 12.693 -2.293 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -31.761 12.294 -3.755 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -33.295 13.050 -3.262 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -32.267 12.252 -2.049 1.00 1.00 H new ATOM 646 N LEU A 113 -35.376 10.267 1.212 1.00 1.00 N ATOM 647 CA LEU A 113 -36.332 9.865 2.250 1.00 1.00 C ATOM 648 C LEU A 113 -36.268 10.821 3.461 1.00 1.00 C ATOM 649 O LEU A 113 -35.188 11.296 3.826 1.00 1.00 O ATOM 650 CB LEU A 113 -35.989 8.413 2.649 1.00 1.00 C ATOM 651 CG LEU A 113 -36.928 7.767 3.683 1.00 1.00 C ATOM 652 CD1 LEU A 113 -38.364 7.635 3.169 1.00 1.00 C ATOM 653 CD2 LEU A 113 -36.425 6.364 4.031 1.00 1.00 C ATOM 0 H LEU A 113 -34.550 10.723 1.599 1.00 1.00 H new ATOM 0 HA LEU A 113 -37.354 9.918 1.876 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -35.991 7.798 1.749 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -34.974 8.394 3.045 1.00 1.00 H new ATOM 0 HG LEU A 113 -36.929 8.419 4.556 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -38.984 7.173 3.937 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -38.757 8.623 2.930 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -38.374 7.014 2.273 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -37.092 5.910 4.763 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -36.404 5.751 3.130 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -35.420 6.431 4.448 1.00 1.00 H new ATOM 665 N GLU A 114 -37.418 11.075 4.096 1.00 1.00 N ATOM 666 CA GLU A 114 -37.589 11.943 5.281 1.00 1.00 C ATOM 667 C GLU A 114 -38.696 11.417 6.216 1.00 1.00 C ATOM 668 O GLU A 114 -39.865 11.301 5.776 1.00 1.00 O ATOM 669 CB GLU A 114 -37.857 13.384 4.825 1.00 1.00 C ATOM 670 CG GLU A 114 -37.962 14.416 5.962 1.00 1.00 C ATOM 671 CD GLU A 114 -36.602 14.686 6.655 1.00 1.00 C ATOM 672 OE1 GLU A 114 -35.766 15.444 6.099 1.00 1.00 O ATOM 673 OE2 GLU A 114 -36.360 14.178 7.780 1.00 1.00 O ATOM 0 H GLU A 114 -38.300 10.665 3.788 1.00 1.00 H new ATOM 0 HA GLU A 114 -36.668 11.930 5.864 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -37.058 13.690 4.149 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -38.784 13.402 4.252 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -38.353 15.352 5.562 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -38.678 14.062 6.703 1.00 1.00 H new TER 680 GLU A 114