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=0.000742 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.0467 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 130:sc= 0 USER MOD Single : A 82 THR OG1 : rot -74:sc= 1.22 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= -0.0983 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=-0.0018) USER MOD Single : A 106 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 0.316 7.751 5.672 1.00 1.00 N ATOM 2 CA MET A 71 -1.122 8.169 5.703 1.00 1.00 C ATOM 3 C MET A 71 -1.890 7.679 4.463 1.00 1.00 C ATOM 4 O MET A 71 -1.294 7.478 3.405 1.00 1.00 O ATOM 5 CB MET A 71 -1.299 9.694 5.922 1.00 1.00 C ATOM 6 CG MET A 71 -0.784 10.595 4.784 1.00 1.00 C ATOM 7 SD MET A 71 -1.056 12.366 5.078 1.00 1.00 S ATOM 8 CE MET A 71 -0.299 13.048 3.575 1.00 1.00 C ATOM 0 HA MET A 71 -1.562 7.680 6.572 1.00 1.00 H new ATOM 0 HB2 MET A 71 -2.359 9.900 6.073 1.00 1.00 H new ATOM 0 HB3 MET A 71 -0.786 9.973 6.842 1.00 1.00 H new ATOM 0 HG2 MET A 71 0.283 10.418 4.646 1.00 1.00 H new ATOM 0 HG3 MET A 71 -1.277 10.310 3.855 1.00 1.00 H new ATOM 0 HE1 MET A 71 -0.377 14.135 3.589 1.00 1.00 H new ATOM 0 HE2 MET A 71 0.752 12.760 3.534 1.00 1.00 H new ATOM 0 HE3 MET A 71 -0.816 12.658 2.698 1.00 1.00 H new ATOM 20 N SER A 72 -3.211 7.488 4.583 1.00 1.00 N ATOM 21 CA SER A 72 -4.113 7.059 3.493 1.00 1.00 C ATOM 22 C SER A 72 -5.551 7.576 3.711 1.00 1.00 C ATOM 23 O SER A 72 -5.848 8.192 4.739 1.00 1.00 O ATOM 24 CB SER A 72 -4.091 5.527 3.392 1.00 1.00 C ATOM 25 OG SER A 72 -4.646 5.096 2.158 1.00 1.00 O ATOM 0 H SER A 72 -3.701 7.631 5.466 1.00 1.00 H new ATOM 0 HA SER A 72 -3.759 7.489 2.556 1.00 1.00 H new ATOM 0 HB2 SER A 72 -3.066 5.167 3.481 1.00 1.00 H new ATOM 0 HB3 SER A 72 -4.654 5.095 4.220 1.00 1.00 H new ATOM 0 HG SER A 72 -4.621 4.117 2.112 1.00 1.00 H new ATOM 31 N THR A 73 -6.451 7.338 2.750 1.00 1.00 N ATOM 32 CA THR A 73 -7.884 7.703 2.801 1.00 1.00 C ATOM 33 C THR A 73 -8.782 6.634 2.151 1.00 1.00 C ATOM 34 O THR A 73 -8.298 5.739 1.451 1.00 1.00 O ATOM 35 CB THR A 73 -8.112 9.103 2.227 1.00 1.00 C ATOM 36 OG1 THR A 73 -9.445 9.517 2.451 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.792 9.245 0.736 1.00 1.00 C ATOM 0 H THR A 73 -6.199 6.869 1.880 1.00 1.00 H new ATOM 0 HA THR A 73 -8.182 7.736 3.849 1.00 1.00 H new ATOM 0 HB THR A 73 -7.406 9.742 2.758 1.00 1.00 H new ATOM 0 HG1 THR A 73 -9.575 10.415 2.080 1.00 1.00 H new ATOM 0 HG21 THR A 73 -7.984 10.270 0.419 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.743 9.002 0.564 1.00 1.00 H new ATOM 0 HG23 THR A 73 -8.421 8.564 0.162 1.00 1.00 H new ATOM 45 N VAL A 74 -10.097 6.706 2.383 1.00 1.00 N ATOM 46 CA VAL A 74 -11.103 5.787 1.814 1.00 1.00 C ATOM 47 C VAL A 74 -11.218 5.921 0.280 1.00 1.00 C ATOM 48 O VAL A 74 -11.025 7.019 -0.257 1.00 1.00 O ATOM 49 CB VAL A 74 -12.489 5.981 2.467 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.453 5.563 3.942 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.035 7.412 2.380 1.00 1.00 C ATOM 0 H VAL A 74 -10.507 7.420 2.985 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.752 4.780 2.038 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.162 5.344 1.893 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.438 5.707 4.385 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.172 4.512 4.016 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -11.723 6.172 4.475 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.011 7.459 2.863 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -12.349 8.094 2.882 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.133 7.701 1.334 1.00 1.00 H new ATOM 61 N PRO A 75 -11.553 4.839 -0.451 1.00 1.00 N ATOM 62 CA PRO A 75 -11.757 4.890 -1.898 1.00 1.00 C ATOM 63 C PRO A 75 -13.024 5.662 -2.292 1.00 1.00 C ATOM 64 O PRO A 75 -13.958 5.836 -1.505 1.00 1.00 O ATOM 65 CB PRO A 75 -11.795 3.428 -2.357 1.00 1.00 C ATOM 66 CG PRO A 75 -12.357 2.701 -1.137 1.00 1.00 C ATOM 67 CD PRO A 75 -11.761 3.480 0.034 1.00 1.00 C ATOM 0 HA PRO A 75 -10.953 5.439 -2.388 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.430 3.296 -3.233 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.803 3.062 -2.624 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.447 2.721 -1.122 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -12.057 1.653 -1.118 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.434 3.471 0.892 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.822 3.034 0.361 1.00 1.00 H new ATOM 75 N LYS A 76 -13.059 6.072 -3.565 1.00 1.00 N ATOM 76 CA LYS A 76 -14.191 6.765 -4.218 1.00 1.00 C ATOM 77 C LYS A 76 -14.717 6.018 -5.450 1.00 1.00 C ATOM 78 O LYS A 76 -15.878 6.185 -5.808 1.00 1.00 O ATOM 79 CB LYS A 76 -13.823 8.222 -4.554 1.00 1.00 C ATOM 80 CG LYS A 76 -13.530 9.066 -3.298 1.00 1.00 C ATOM 81 CD LYS A 76 -13.240 10.545 -3.616 1.00 1.00 C ATOM 82 CE LYS A 76 -14.415 11.343 -4.215 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.504 11.597 -3.224 1.00 1.00 N ATOM 0 H LYS A 76 -12.273 5.928 -4.198 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.010 6.777 -3.499 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.949 8.231 -5.205 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.640 8.680 -5.112 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.382 9.007 -2.621 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.676 8.640 -2.773 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.920 11.039 -2.698 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.402 10.590 -4.312 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.046 12.296 -4.595 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.823 10.797 -5.066 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.268 12.136 -3.679 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.878 10.690 -2.879 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.125 12.142 -2.423 1.00 1.00 H new ATOM 97 N TYR A 77 -13.908 5.145 -6.052 1.00 1.00 N ATOM 98 CA TYR A 77 -14.245 4.396 -7.265 1.00 1.00 C ATOM 99 C TYR A 77 -13.760 2.945 -7.186 1.00 1.00 C ATOM 100 O TYR A 77 -12.693 2.679 -6.626 1.00 1.00 O ATOM 101 CB TYR A 77 -13.563 5.059 -8.469 1.00 1.00 C ATOM 102 CG TYR A 77 -14.110 6.402 -8.899 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.705 7.583 -8.249 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.953 6.473 -10.022 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.144 8.837 -8.716 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.362 7.724 -10.515 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.965 8.911 -9.865 1.00 1.00 C ATOM 108 OH TYR A 77 -15.372 10.115 -10.354 1.00 1.00 O ATOM 0 H TYR A 77 -12.974 4.933 -5.700 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.330 4.400 -7.369 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.505 5.180 -8.238 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -13.628 4.377 -9.317 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -13.055 7.527 -7.388 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.286 5.567 -10.506 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.855 9.739 -8.198 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.984 7.777 -11.396 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.188 10.157 -11.316 1.00 1.00 H new ATOM 118 N ARG A 78 -14.504 2.029 -7.814 1.00 1.00 N ATOM 119 CA ARG A 78 -14.110 0.633 -8.041 1.00 1.00 C ATOM 120 C ARG A 78 -14.623 0.122 -9.394 1.00 1.00 C ATOM 121 O ARG A 78 -15.828 0.061 -9.622 1.00 1.00 O ATOM 122 CB ARG A 78 -14.600 -0.249 -6.877 1.00 1.00 C ATOM 123 CG ARG A 78 -13.928 -1.631 -6.932 1.00 1.00 C ATOM 124 CD ARG A 78 -14.186 -2.452 -5.665 1.00 1.00 C ATOM 125 NE ARG A 78 -13.225 -3.571 -5.567 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.283 -4.614 -4.756 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.274 -4.803 -3.933 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.325 -5.493 -4.766 1.00 1.00 N ATOM 0 H ARG A 78 -15.427 2.245 -8.191 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.022 0.579 -8.075 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.375 0.234 -5.926 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.683 -0.362 -6.929 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.298 -2.178 -7.799 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.854 -1.505 -7.069 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.099 -1.813 -4.787 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.205 -2.840 -5.677 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.424 -3.534 -6.198 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.043 -4.133 -3.898 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.282 -5.621 -3.323 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.533 -5.377 -5.398 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.366 -6.299 -4.142 1.00 1.00 H new ATOM 142 N ASP A 79 -13.700 -0.253 -10.275 1.00 1.00 N ATOM 143 CA ASP A 79 -13.972 -0.829 -11.594 1.00 1.00 C ATOM 144 C ASP A 79 -14.697 -2.192 -11.474 1.00 1.00 C ATOM 145 O ASP A 79 -14.115 -3.126 -10.910 1.00 1.00 O ATOM 146 CB ASP A 79 -12.638 -1.044 -12.312 1.00 1.00 C ATOM 147 CG ASP A 79 -12.832 -1.826 -13.618 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.671 -1.417 -14.457 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.188 -2.889 -13.763 1.00 1.00 O ATOM 0 H ASP A 79 -12.702 -0.162 -10.085 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.614 -0.145 -12.149 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.178 -0.080 -12.527 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.953 -1.585 -11.659 1.00 1.00 H new ATOM 154 N PRO A 80 -15.923 -2.369 -12.005 1.00 1.00 N ATOM 155 CA PRO A 80 -16.648 -3.636 -11.902 1.00 1.00 C ATOM 156 C PRO A 80 -16.048 -4.772 -12.754 1.00 1.00 C ATOM 157 O PRO A 80 -16.296 -5.947 -12.467 1.00 1.00 O ATOM 158 CB PRO A 80 -18.085 -3.314 -12.329 1.00 1.00 C ATOM 159 CG PRO A 80 -17.910 -2.143 -13.291 1.00 1.00 C ATOM 160 CD PRO A 80 -16.740 -1.375 -12.683 1.00 1.00 C ATOM 0 HA PRO A 80 -16.589 -4.019 -10.883 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.561 -4.166 -12.814 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.708 -3.044 -11.476 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.689 -2.481 -14.303 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.809 -1.530 -13.349 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.168 -0.859 -13.454 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.091 -0.615 -11.985 1.00 1.00 H new ATOM 168 N ALA A 81 -15.255 -4.456 -13.787 1.00 1.00 N ATOM 169 CA ALA A 81 -14.682 -5.447 -14.701 1.00 1.00 C ATOM 170 C ALA A 81 -13.488 -6.228 -14.104 1.00 1.00 C ATOM 171 O ALA A 81 -13.319 -7.413 -14.409 1.00 1.00 O ATOM 172 CB ALA A 81 -14.288 -4.727 -15.995 1.00 1.00 C ATOM 0 H ALA A 81 -14.992 -3.496 -14.011 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.438 -6.207 -14.897 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.858 -5.444 -16.694 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.172 -4.271 -16.441 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.554 -3.953 -15.772 1.00 1.00 H new ATOM 178 N THR A 82 -12.685 -5.594 -13.237 1.00 1.00 N ATOM 179 CA THR A 82 -11.434 -6.161 -12.677 1.00 1.00 C ATOM 180 C THR A 82 -11.290 -6.029 -11.154 1.00 1.00 C ATOM 181 O THR A 82 -10.445 -6.700 -10.559 1.00 1.00 O ATOM 182 CB THR A 82 -10.189 -5.553 -13.325 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.056 -4.181 -13.032 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.189 -5.764 -14.834 1.00 1.00 C ATOM 0 H THR A 82 -12.884 -4.654 -12.894 1.00 1.00 H new ATOM 0 HA THR A 82 -11.513 -7.223 -12.911 1.00 1.00 H new ATOM 0 HB THR A 82 -9.332 -6.074 -12.898 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.709 -3.670 -13.554 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.291 -5.320 -15.263 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.206 -6.832 -15.052 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.070 -5.291 -15.267 1.00 1.00 H new ATOM 192 N GLY A 83 -12.094 -5.176 -10.504 1.00 1.00 N ATOM 193 CA GLY A 83 -12.062 -4.934 -9.054 1.00 1.00 C ATOM 194 C GLY A 83 -11.069 -3.856 -8.593 1.00 1.00 C ATOM 195 O GLY A 83 -11.001 -3.589 -7.390 1.00 1.00 O ATOM 0 H GLY A 83 -12.803 -4.621 -10.984 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -13.062 -4.648 -8.727 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.818 -5.870 -8.551 1.00 1.00 H new ATOM 199 N LYS A 84 -10.309 -3.237 -9.510 1.00 1.00 N ATOM 200 CA LYS A 84 -9.360 -2.131 -9.246 1.00 1.00 C ATOM 201 C LYS A 84 -10.057 -0.902 -8.651 1.00 1.00 C ATOM 202 O LYS A 84 -11.213 -0.633 -8.964 1.00 1.00 O ATOM 203 CB LYS A 84 -8.630 -1.769 -10.552 1.00 1.00 C ATOM 204 CG LYS A 84 -7.640 -2.881 -10.930 1.00 1.00 C ATOM 205 CD LYS A 84 -6.907 -2.564 -12.242 1.00 1.00 C ATOM 206 CE LYS A 84 -5.953 -3.713 -12.600 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.229 -3.448 -13.876 1.00 1.00 N ATOM 0 H LYS A 84 -10.336 -3.499 -10.495 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.637 -2.468 -8.503 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.354 -1.627 -11.355 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.099 -0.825 -10.431 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.913 -3.009 -10.128 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.174 -3.826 -11.030 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.629 -2.416 -13.045 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.348 -1.634 -12.140 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.232 -3.853 -11.794 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.517 -4.641 -12.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.594 -4.244 -14.087 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.916 -3.339 -14.649 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.671 -2.575 -13.784 1.00 1.00 H new ATOM 221 N THR A 85 -9.350 -0.134 -7.824 1.00 1.00 N ATOM 222 CA THR A 85 -9.901 1.004 -7.051 1.00 1.00 C ATOM 223 C THR A 85 -9.144 2.318 -7.271 1.00 1.00 C ATOM 224 O THR A 85 -7.980 2.321 -7.682 1.00 1.00 O ATOM 225 CB THR A 85 -9.912 0.695 -5.539 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.644 0.227 -5.117 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.954 -0.358 -5.166 1.00 1.00 C ATOM 0 H THR A 85 -8.354 -0.280 -7.661 1.00 1.00 H new ATOM 0 HA THR A 85 -10.917 1.135 -7.423 1.00 1.00 H new ATOM 0 HB THR A 85 -10.164 1.631 -5.040 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.668 0.038 -4.156 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.920 -0.539 -4.092 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.946 -0.002 -5.443 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.740 -1.286 -5.697 1.00 1.00 H new ATOM 235 N TRP A 86 -9.806 3.443 -6.967 1.00 1.00 N ATOM 236 CA TRP A 86 -9.212 4.790 -6.950 1.00 1.00 C ATOM 237 C TRP A 86 -9.916 5.699 -5.924 1.00 1.00 C ATOM 238 O TRP A 86 -11.039 5.409 -5.500 1.00 1.00 O ATOM 239 CB TRP A 86 -9.224 5.359 -8.376 1.00 1.00 C ATOM 240 CG TRP A 86 -8.572 6.696 -8.560 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.262 6.976 -8.376 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.186 7.954 -8.964 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.035 8.318 -8.624 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.186 8.965 -9.010 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.501 8.345 -9.273 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.471 10.293 -9.351 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.804 9.671 -9.629 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.794 10.645 -9.668 1.00 1.00 C ATOM 0 H TRP A 86 -10.795 3.443 -6.719 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.174 4.736 -6.622 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.731 4.644 -9.034 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.260 5.435 -8.706 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.508 6.261 -8.081 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.126 8.772 -8.532 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.294 7.612 -9.236 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.686 11.035 -9.370 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.820 9.942 -9.874 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.033 11.662 -9.941 1.00 1.00 H new ATOM 259 N SER A 87 -9.291 6.823 -5.551 1.00 1.00 N ATOM 260 CA SER A 87 -9.722 7.656 -4.406 1.00 1.00 C ATOM 261 C SER A 87 -9.728 9.179 -4.643 1.00 1.00 C ATOM 262 O SER A 87 -9.695 9.948 -3.682 1.00 1.00 O ATOM 263 CB SER A 87 -8.838 7.333 -3.187 1.00 1.00 C ATOM 264 OG SER A 87 -8.627 5.934 -3.036 1.00 1.00 O ATOM 0 H SER A 87 -8.469 7.187 -6.032 1.00 1.00 H new ATOM 0 HA SER A 87 -10.767 7.394 -4.241 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.876 7.835 -3.294 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.306 7.728 -2.285 1.00 1.00 H new ATOM 0 HG SER A 87 -8.060 5.771 -2.253 1.00 1.00 H new ATOM 270 N GLY A 88 -9.771 9.640 -5.898 1.00 1.00 N ATOM 271 CA GLY A 88 -9.913 11.073 -6.210 1.00 1.00 C ATOM 272 C GLY A 88 -8.616 11.895 -6.124 1.00 1.00 C ATOM 273 O GLY A 88 -8.686 13.116 -5.971 1.00 1.00 O ATOM 0 H GLY A 88 -9.709 9.040 -6.721 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.320 11.170 -7.217 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.644 11.506 -5.528 1.00 1.00 H new ATOM 277 N ARG A 89 -7.444 11.245 -6.192 1.00 1.00 N ATOM 278 CA ARG A 89 -6.111 11.866 -6.054 1.00 1.00 C ATOM 279 C ARG A 89 -5.149 11.387 -7.149 1.00 1.00 C ATOM 280 O ARG A 89 -5.207 10.231 -7.569 1.00 1.00 O ATOM 281 CB ARG A 89 -5.530 11.576 -4.655 1.00 1.00 C ATOM 282 CG ARG A 89 -6.351 12.207 -3.517 1.00 1.00 C ATOM 283 CD ARG A 89 -5.685 11.977 -2.158 1.00 1.00 C ATOM 284 NE ARG A 89 -6.462 12.610 -1.072 1.00 1.00 N ATOM 285 CZ ARG A 89 -6.084 12.774 0.183 1.00 1.00 C ATOM 286 NH1 ARG A 89 -4.932 12.344 0.623 1.00 1.00 N ATOM 287 NH2 ARG A 89 -6.868 13.375 1.032 1.00 1.00 N ATOM 0 H ARG A 89 -7.393 10.239 -6.350 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.229 12.943 -6.171 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.481 10.497 -4.505 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.508 11.951 -4.608 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -6.460 13.277 -3.694 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -7.354 11.781 -3.510 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.595 10.907 -1.970 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.674 12.384 -2.171 1.00 1.00 H new ATOM 0 HE ARG A 89 -7.389 12.957 -1.318 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -4.291 11.864 -0.009 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -4.673 12.488 1.599 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -7.778 13.721 0.729 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -6.572 13.499 2.000 1.00 1.00 H new ATOM 301 N GLY A 90 -4.259 12.276 -7.600 1.00 1.00 N ATOM 302 CA GLY A 90 -3.418 12.049 -8.785 1.00 1.00 C ATOM 303 C GLY A 90 -4.238 11.970 -10.086 1.00 1.00 C ATOM 304 O GLY A 90 -5.419 12.331 -10.119 1.00 1.00 O ATOM 0 H GLY A 90 -4.099 13.179 -7.153 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.688 12.855 -8.868 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.857 11.123 -8.656 1.00 1.00 H new ATOM 308 N ARG A 91 -3.616 11.497 -11.175 1.00 1.00 N ATOM 309 CA ARG A 91 -4.320 11.206 -12.441 1.00 1.00 C ATOM 310 C ARG A 91 -5.292 10.027 -12.273 1.00 1.00 C ATOM 311 O ARG A 91 -4.930 8.998 -11.699 1.00 1.00 O ATOM 312 CB ARG A 91 -3.319 10.924 -13.569 1.00 1.00 C ATOM 313 CG ARG A 91 -2.385 12.110 -13.860 1.00 1.00 C ATOM 314 CD ARG A 91 -1.467 11.805 -15.055 1.00 1.00 C ATOM 315 NE ARG A 91 -0.539 12.921 -15.326 1.00 1.00 N ATOM 316 CZ ARG A 91 -0.741 13.973 -16.105 1.00 1.00 C ATOM 317 NH1 ARG A 91 -1.858 14.165 -16.752 1.00 1.00 N ATOM 318 NH2 ARG A 91 0.196 14.867 -16.248 1.00 1.00 N ATOM 0 H ARG A 91 -2.615 11.305 -11.208 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.901 12.088 -12.711 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.719 10.054 -13.304 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.866 10.670 -14.477 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -2.977 13.001 -14.069 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -1.781 12.327 -12.979 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -0.897 10.898 -14.855 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -2.073 11.612 -15.940 1.00 1.00 H new ATOM 0 HE ARG A 91 0.366 12.876 -14.857 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -2.618 13.490 -16.668 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.971 14.990 -17.341 1.00 1.00 H new ATOM 0 HH21 ARG A 91 1.085 14.757 -15.760 1.00 1.00 H new ATOM 0 HH22 ARG A 91 0.041 15.677 -16.848 1.00 1.00 H new ATOM 332 N GLN A 92 -6.513 10.165 -12.801 1.00 1.00 N ATOM 333 CA GLN A 92 -7.505 9.077 -12.830 1.00 1.00 C ATOM 334 C GLN A 92 -7.014 7.854 -13.646 1.00 1.00 C ATOM 335 O GLN A 92 -6.284 8.031 -14.631 1.00 1.00 O ATOM 336 CB GLN A 92 -8.855 9.599 -13.362 1.00 1.00 C ATOM 337 CG GLN A 92 -8.820 10.127 -14.808 1.00 1.00 C ATOM 338 CD GLN A 92 -10.195 10.594 -15.282 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.888 9.919 -16.030 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.649 11.762 -14.871 1.00 1.00 N ATOM 0 H GLN A 92 -6.844 11.033 -13.221 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.643 8.730 -11.806 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.588 8.795 -13.302 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.203 10.398 -12.707 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.114 10.955 -14.874 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -8.455 9.343 -15.471 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.084 12.338 -14.247 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.565 12.089 -15.177 1.00 1.00 H new ATOM 349 N PRO A 93 -7.422 6.616 -13.294 1.00 1.00 N ATOM 350 CA PRO A 93 -7.094 5.413 -14.066 1.00 1.00 C ATOM 351 C PRO A 93 -7.877 5.332 -15.389 1.00 1.00 C ATOM 352 O PRO A 93 -8.956 5.911 -15.534 1.00 1.00 O ATOM 353 CB PRO A 93 -7.430 4.243 -13.136 1.00 1.00 C ATOM 354 CG PRO A 93 -8.558 4.794 -12.268 1.00 1.00 C ATOM 355 CD PRO A 93 -8.182 6.265 -12.105 1.00 1.00 C ATOM 0 HA PRO A 93 -6.047 5.409 -14.368 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.747 3.363 -13.696 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.570 3.947 -12.536 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.530 4.677 -12.748 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.613 4.283 -11.307 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.072 6.888 -12.012 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.590 6.419 -11.203 1.00 1.00 H new ATOM 363 N ALA A 94 -7.344 4.584 -16.362 1.00 1.00 N ATOM 364 CA ALA A 94 -7.834 4.559 -17.747 1.00 1.00 C ATOM 365 C ALA A 94 -9.308 4.127 -17.913 1.00 1.00 C ATOM 366 O ALA A 94 -10.004 4.652 -18.785 1.00 1.00 O ATOM 367 CB ALA A 94 -6.901 3.655 -18.565 1.00 1.00 C ATOM 0 H ALA A 94 -6.546 3.968 -16.207 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.818 5.586 -18.112 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.244 3.619 -19.599 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.887 4.054 -18.532 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.909 2.649 -18.145 1.00 1.00 H new ATOM 373 N TRP A 95 -9.804 3.205 -17.075 1.00 1.00 N ATOM 374 CA TRP A 95 -11.202 2.745 -17.107 1.00 1.00 C ATOM 375 C TRP A 95 -12.220 3.848 -16.774 1.00 1.00 C ATOM 376 O TRP A 95 -13.335 3.829 -17.298 1.00 1.00 O ATOM 377 CB TRP A 95 -11.394 1.535 -16.174 1.00 1.00 C ATOM 378 CG TRP A 95 -10.720 1.568 -14.838 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.510 1.024 -14.572 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.222 2.083 -13.564 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.220 1.173 -13.231 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.241 1.808 -12.562 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.424 2.693 -13.133 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.423 2.143 -11.215 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.602 3.063 -11.789 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.607 2.789 -10.834 1.00 1.00 C ATOM 0 H TRP A 95 -9.244 2.754 -16.351 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.401 2.447 -18.137 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.464 1.408 -16.006 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -11.047 0.647 -16.702 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.869 0.546 -15.298 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.357 0.853 -12.791 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.214 2.876 -13.846 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.665 1.908 -10.483 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.511 3.562 -11.487 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.756 3.077 -9.804 1.00 1.00 H new ATOM 397 N LEU A 96 -11.836 4.818 -15.936 1.00 1.00 N ATOM 398 CA LEU A 96 -12.730 5.844 -15.384 1.00 1.00 C ATOM 399 C LEU A 96 -13.237 6.850 -16.436 1.00 1.00 C ATOM 400 O LEU A 96 -14.358 7.352 -16.331 1.00 1.00 O ATOM 401 CB LEU A 96 -11.976 6.525 -14.228 1.00 1.00 C ATOM 402 CG LEU A 96 -12.870 7.255 -13.206 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.151 7.240 -11.861 1.00 1.00 C ATOM 404 CD2 LEU A 96 -13.130 8.725 -13.536 1.00 1.00 C ATOM 0 H LEU A 96 -10.873 4.914 -15.615 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.643 5.374 -15.019 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.390 5.771 -13.702 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.270 7.242 -14.647 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.828 6.735 -13.209 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -12.761 7.751 -11.116 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -11.985 6.209 -11.549 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.192 7.749 -11.955 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.767 9.163 -12.768 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.183 9.263 -13.573 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -13.626 8.798 -14.504 1.00 1.00 H new ATOM 416 N GLY A 97 -12.435 7.107 -17.476 1.00 1.00 N ATOM 417 CA GLY A 97 -12.622 8.167 -18.481 1.00 1.00 C ATOM 418 C GLY A 97 -13.721 7.929 -19.528 1.00 1.00 C ATOM 419 O GLY A 97 -13.471 8.102 -20.724 1.00 1.00 O ATOM 0 H GLY A 97 -11.595 6.555 -17.651 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.843 9.098 -17.959 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.677 8.312 -19.004 1.00 1.00 H new ATOM 423 N ASN A 98 -14.923 7.528 -19.101 1.00 1.00 N ATOM 424 CA ASN A 98 -16.096 7.333 -19.965 1.00 1.00 C ATOM 425 C ASN A 98 -17.415 7.752 -19.282 1.00 1.00 C ATOM 426 O ASN A 98 -18.150 8.579 -19.823 1.00 1.00 O ATOM 427 CB ASN A 98 -16.133 5.859 -20.410 1.00 1.00 C ATOM 428 CG ASN A 98 -17.306 5.563 -21.338 1.00 1.00 C ATOM 429 OD1 ASN A 98 -17.551 6.258 -22.315 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.072 4.531 -21.065 1.00 1.00 N ATOM 0 H ASN A 98 -15.114 7.324 -18.120 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.001 7.982 -20.836 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.200 5.612 -20.917 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.198 5.218 -19.531 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -18.866 4.312 -21.666 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -17.872 3.948 -20.252 1.00 1.00 H new ATOM 437 N ASP A 99 -17.711 7.215 -18.091 1.00 1.00 N ATOM 438 CA ASP A 99 -18.949 7.483 -17.341 1.00 1.00 C ATOM 439 C ASP A 99 -18.778 7.170 -15.833 1.00 1.00 C ATOM 440 O ASP A 99 -19.017 6.031 -15.426 1.00 1.00 O ATOM 441 CB ASP A 99 -20.112 6.669 -17.943 1.00 1.00 C ATOM 442 CG ASP A 99 -21.438 6.874 -17.186 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.653 7.960 -16.595 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.295 5.957 -17.216 1.00 1.00 O ATOM 0 H ASP A 99 -17.085 6.569 -17.611 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.179 8.545 -17.426 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.247 6.954 -18.987 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.853 5.610 -17.932 1.00 1.00 H new ATOM 449 N PRO A 100 -18.342 8.136 -14.995 1.00 1.00 N ATOM 450 CA PRO A 100 -18.108 7.967 -13.554 1.00 1.00 C ATOM 451 C PRO A 100 -19.144 7.132 -12.789 1.00 1.00 C ATOM 452 O PRO A 100 -18.773 6.318 -11.943 1.00 1.00 O ATOM 453 CB PRO A 100 -17.997 9.387 -13.005 1.00 1.00 C ATOM 454 CG PRO A 100 -17.357 10.148 -14.164 1.00 1.00 C ATOM 455 CD PRO A 100 -17.999 9.498 -15.390 1.00 1.00 C ATOM 0 HA PRO A 100 -17.206 7.373 -13.409 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.972 9.796 -12.742 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -17.382 9.426 -12.106 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -17.570 11.216 -14.114 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -16.272 10.039 -14.170 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.887 10.048 -15.702 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.311 9.497 -16.235 1.00 1.00 H new ATOM 463 N ALA A 101 -20.435 7.279 -13.096 1.00 1.00 N ATOM 464 CA ALA A 101 -21.510 6.541 -12.437 1.00 1.00 C ATOM 465 C ALA A 101 -21.437 5.004 -12.600 1.00 1.00 C ATOM 466 O ALA A 101 -22.019 4.279 -11.791 1.00 1.00 O ATOM 467 CB ALA A 101 -22.851 7.088 -12.940 1.00 1.00 C ATOM 0 H ALA A 101 -20.765 7.921 -13.817 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.399 6.700 -11.364 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.667 6.549 -12.459 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.925 8.149 -12.699 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.916 6.956 -14.020 1.00 1.00 H new ATOM 473 N ALA A 102 -20.711 4.488 -13.600 1.00 1.00 N ATOM 474 CA ALA A 102 -20.485 3.052 -13.790 1.00 1.00 C ATOM 475 C ALA A 102 -19.593 2.407 -12.700 1.00 1.00 C ATOM 476 O ALA A 102 -19.644 1.189 -12.514 1.00 1.00 O ATOM 477 CB ALA A 102 -19.873 2.842 -15.181 1.00 1.00 C ATOM 0 H ALA A 102 -20.258 5.065 -14.309 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.449 2.551 -13.704 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -19.696 1.779 -15.344 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.559 3.216 -15.941 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -18.928 3.381 -15.248 1.00 1.00 H new ATOM 483 N PHE A 103 -18.787 3.205 -11.982 1.00 1.00 N ATOM 484 CA PHE A 103 -17.774 2.719 -11.028 1.00 1.00 C ATOM 485 C PHE A 103 -17.624 3.570 -9.748 1.00 1.00 C ATOM 486 O PHE A 103 -16.904 3.164 -8.837 1.00 1.00 O ATOM 487 CB PHE A 103 -16.414 2.497 -11.734 1.00 1.00 C ATOM 488 CG PHE A 103 -16.241 3.126 -13.106 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.283 4.524 -13.256 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.079 2.308 -14.242 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.182 5.092 -14.534 1.00 1.00 C ATOM 492 CE2 PHE A 103 -15.969 2.882 -15.517 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.025 4.277 -15.665 1.00 1.00 C ATOM 0 H PHE A 103 -18.820 4.222 -12.048 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.149 1.760 -10.671 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.628 2.880 -11.084 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.253 1.423 -11.830 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.393 5.158 -12.389 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.039 1.235 -14.130 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.225 6.165 -14.649 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.841 2.251 -16.384 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.947 4.721 -16.646 1.00 1.00 H new ATOM 503 N LEU A 104 -18.292 4.721 -9.634 1.00 1.00 N ATOM 504 CA LEU A 104 -18.388 5.487 -8.385 1.00 1.00 C ATOM 505 C LEU A 104 -18.964 4.633 -7.241 1.00 1.00 C ATOM 506 O LEU A 104 -20.026 4.018 -7.380 1.00 1.00 O ATOM 507 CB LEU A 104 -19.245 6.747 -8.604 1.00 1.00 C ATOM 508 CG LEU A 104 -18.429 8.007 -8.933 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.377 9.147 -9.312 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.560 8.477 -7.758 1.00 1.00 C ATOM 0 H LEU A 104 -18.787 5.153 -10.414 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.381 5.787 -8.094 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.948 6.559 -9.416 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.836 6.933 -7.707 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.769 7.746 -9.760 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.797 10.040 -9.545 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.964 8.858 -10.184 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.046 9.356 -8.477 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.007 9.370 -8.049 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.197 8.707 -6.904 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.859 7.688 -7.486 1.00 1.00 H new ATOM 522 N ILE A 105 -18.283 4.636 -6.094 1.00 1.00 N ATOM 523 CA ILE A 105 -18.779 4.049 -4.844 1.00 1.00 C ATOM 524 C ILE A 105 -19.800 5.018 -4.219 1.00 1.00 C ATOM 525 O ILE A 105 -19.560 6.224 -4.128 1.00 1.00 O ATOM 526 CB ILE A 105 -17.617 3.727 -3.871 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.582 2.778 -4.525 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.203 3.073 -2.604 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.292 2.676 -3.705 1.00 1.00 C ATOM 0 H ILE A 105 -17.356 5.053 -6.004 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.271 3.099 -5.054 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.101 4.653 -3.616 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -17.020 1.786 -4.635 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.346 3.136 -5.527 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.397 2.840 -1.909 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.903 3.761 -2.130 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.724 2.155 -2.876 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.597 2.000 -4.203 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.838 3.663 -3.617 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.522 2.292 -2.711 1.00 1.00 H new ATOM 541 N GLN A 106 -20.932 4.474 -3.771 1.00 1.00 N ATOM 542 CA GLN A 106 -22.012 5.202 -3.094 1.00 1.00 C ATOM 543 C GLN A 106 -22.607 4.376 -1.933 1.00 1.00 C ATOM 544 O GLN A 106 -22.563 3.141 -1.983 1.00 1.00 O ATOM 545 CB GLN A 106 -23.085 5.613 -4.125 1.00 1.00 C ATOM 546 CG GLN A 106 -23.634 4.456 -4.981 1.00 1.00 C ATOM 547 CD GLN A 106 -24.771 4.909 -5.903 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.656 5.868 -6.658 1.00 1.00 O ATOM 549 NE2 GLN A 106 -25.908 4.240 -5.896 1.00 1.00 N ATOM 0 H GLN A 106 -21.132 3.479 -3.872 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.604 6.108 -2.647 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.915 6.082 -3.597 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.662 6.368 -4.788 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.827 4.035 -5.581 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -23.993 3.661 -4.327 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -26.025 3.439 -5.275 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -26.671 4.524 -6.511 1.00 1.00 H new ATOM 558 N PRO A 107 -23.164 5.023 -0.889 1.00 1.00 N ATOM 559 CA PRO A 107 -23.740 4.321 0.258 1.00 1.00 C ATOM 560 C PRO A 107 -25.030 3.562 -0.096 1.00 1.00 C ATOM 561 O PRO A 107 -25.758 3.911 -1.027 1.00 1.00 O ATOM 562 CB PRO A 107 -23.981 5.405 1.316 1.00 1.00 C ATOM 563 CG PRO A 107 -24.171 6.680 0.496 1.00 1.00 C ATOM 564 CD PRO A 107 -23.227 6.466 -0.685 1.00 1.00 C ATOM 0 HA PRO A 107 -23.066 3.545 0.621 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -24.860 5.184 1.922 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.136 5.491 2.000 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.204 6.802 0.171 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -23.909 7.571 1.067 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -23.597 6.971 -1.577 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.239 6.874 -0.474 1.00 1.00 H new ATOM 572 N ASP A 108 -25.323 2.519 0.687 1.00 1.00 N ATOM 573 CA ASP A 108 -26.496 1.644 0.543 1.00 1.00 C ATOM 574 C ASP A 108 -27.862 2.366 0.643 1.00 1.00 C ATOM 575 O ASP A 108 -28.861 1.896 0.093 1.00 1.00 O ATOM 576 CB ASP A 108 -26.403 0.527 1.592 1.00 1.00 C ATOM 577 CG ASP A 108 -27.480 -0.555 1.402 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.434 -1.282 0.380 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.345 -0.719 2.295 1.00 1.00 O ATOM 0 H ASP A 108 -24.728 2.249 1.470 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.467 1.244 -0.471 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.417 0.066 1.540 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.500 0.960 2.588 1.00 1.00 H new ATOM 584 N LEU A 109 -27.888 3.530 1.306 1.00 1.00 N ATOM 585 CA LEU A 109 -29.024 4.434 1.470 1.00 1.00 C ATOM 586 C LEU A 109 -28.584 5.904 1.284 1.00 1.00 C ATOM 587 O LEU A 109 -27.435 6.237 1.601 1.00 1.00 O ATOM 588 CB LEU A 109 -29.635 4.230 2.872 1.00 1.00 C ATOM 589 CG LEU A 109 -30.380 2.897 3.085 1.00 1.00 C ATOM 590 CD1 LEU A 109 -30.810 2.785 4.550 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.638 2.787 2.219 1.00 1.00 C ATOM 0 H LEU A 109 -27.054 3.886 1.773 1.00 1.00 H new ATOM 0 HA LEU A 109 -29.773 4.209 0.710 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -28.837 4.302 3.611 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.327 5.048 3.070 1.00 1.00 H new ATOM 0 HG LEU A 109 -29.693 2.099 2.804 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -31.337 1.843 4.704 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -29.929 2.816 5.191 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -31.470 3.615 4.800 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -32.126 1.831 2.406 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -32.322 3.598 2.467 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.362 2.854 1.167 1.00 1.00 H new ATOM 603 N PRO A 110 -29.466 6.797 0.790 1.00 1.00 N ATOM 604 CA PRO A 110 -29.108 8.183 0.483 1.00 1.00 C ATOM 605 C PRO A 110 -28.789 9.011 1.742 1.00 1.00 C ATOM 606 O PRO A 110 -29.410 8.847 2.797 1.00 1.00 O ATOM 607 CB PRO A 110 -30.309 8.755 -0.278 1.00 1.00 C ATOM 608 CG PRO A 110 -31.484 7.910 0.211 1.00 1.00 C ATOM 609 CD PRO A 110 -30.853 6.537 0.429 1.00 1.00 C ATOM 0 HA PRO A 110 -28.193 8.223 -0.108 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -30.457 9.812 -0.057 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -30.177 8.671 -1.357 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -31.912 8.308 1.131 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -32.288 7.873 -0.524 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -31.368 5.990 1.219 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -30.916 5.929 -0.473 1.00 1.00 H new ATOM 617 N ALA A 111 -27.830 9.934 1.613 1.00 1.00 N ATOM 618 CA ALA A 111 -27.478 10.893 2.661 1.00 1.00 C ATOM 619 C ALA A 111 -28.610 11.910 2.938 1.00 1.00 C ATOM 620 O ALA A 111 -29.403 12.230 2.045 1.00 1.00 O ATOM 621 CB ALA A 111 -26.183 11.605 2.249 1.00 1.00 C ATOM 0 H ALA A 111 -27.270 10.036 0.766 1.00 1.00 H new ATOM 0 HA ALA A 111 -27.329 10.352 3.596 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -25.903 12.325 3.018 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -25.386 10.871 2.132 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -26.339 12.125 1.304 1.00 1.00 H new ATOM 627 N ILE A 112 -28.636 12.448 4.168 1.00 1.00 N ATOM 628 CA ILE A 112 -29.598 13.437 4.700 1.00 1.00 C ATOM 629 C ILE A 112 -31.030 13.327 4.133 1.00 1.00 C ATOM 630 O ILE A 112 -31.616 14.260 3.577 1.00 1.00 O ATOM 631 CB ILE A 112 -28.953 14.848 4.713 1.00 1.00 C ATOM 632 CG1 ILE A 112 -29.740 15.931 5.489 1.00 1.00 C ATOM 633 CG2 ILE A 112 -28.601 15.373 3.308 1.00 1.00 C ATOM 634 CD1 ILE A 112 -30.083 15.546 6.932 1.00 1.00 C ATOM 0 H ILE A 112 -27.940 12.189 4.867 1.00 1.00 H new ATOM 0 HA ILE A 112 -29.800 13.191 5.743 1.00 1.00 H new ATOM 0 HB ILE A 112 -28.031 14.674 5.268 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -29.156 16.851 5.500 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -30.664 16.146 4.953 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -28.154 16.364 3.391 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -27.893 14.694 2.833 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -29.507 15.433 2.705 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -30.634 16.359 7.404 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -30.696 14.644 6.932 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -29.164 15.360 7.487 1.00 1.00 H new ATOM 646 N LEU A 113 -31.586 12.120 4.282 1.00 1.00 N ATOM 647 CA LEU A 113 -32.926 11.754 3.803 1.00 1.00 C ATOM 648 C LEU A 113 -34.057 12.470 4.575 1.00 1.00 C ATOM 649 O LEU A 113 -35.078 12.832 3.982 1.00 1.00 O ATOM 650 CB LEU A 113 -33.068 10.221 3.893 1.00 1.00 C ATOM 651 CG LEU A 113 -34.408 9.650 3.389 1.00 1.00 C ATOM 652 CD1 LEU A 113 -34.685 9.981 1.921 1.00 1.00 C ATOM 653 CD2 LEU A 113 -34.400 8.128 3.537 1.00 1.00 C ATOM 0 H LEU A 113 -31.106 11.351 4.750 1.00 1.00 H new ATOM 0 HA LEU A 113 -33.029 12.083 2.769 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -32.260 9.764 3.322 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -32.933 9.921 4.932 1.00 1.00 H new ATOM 0 HG LEU A 113 -35.190 10.111 3.993 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -35.642 9.552 1.626 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -34.717 11.063 1.792 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -33.893 9.565 1.298 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -35.347 7.723 3.181 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -33.583 7.710 2.950 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -34.264 7.865 4.586 1.00 1.00 H new ATOM 665 N GLU A 114 -33.868 12.693 5.882 1.00 1.00 N ATOM 666 CA GLU A 114 -34.815 13.354 6.805 1.00 1.00 C ATOM 667 C GLU A 114 -34.132 13.993 8.034 1.00 1.00 C ATOM 668 O GLU A 114 -33.062 13.508 8.476 1.00 1.00 O ATOM 669 CB GLU A 114 -35.920 12.368 7.243 1.00 1.00 C ATOM 670 CG GLU A 114 -35.439 11.129 8.019 1.00 1.00 C ATOM 671 CD GLU A 114 -36.632 10.224 8.405 1.00 1.00 C ATOM 672 OE1 GLU A 114 -37.233 10.425 9.491 1.00 1.00 O ATOM 673 OE2 GLU A 114 -36.982 9.295 7.634 1.00 1.00 O ATOM 0 H GLU A 114 -33.010 12.405 6.353 1.00 1.00 H new ATOM 0 HA GLU A 114 -35.264 14.176 6.248 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -36.637 12.906 7.863 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -36.455 12.033 6.355 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -34.732 10.566 7.411 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -34.908 11.441 8.918 1.00 1.00 H new TER 680 GLU A 114