USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 11 GLN : amide:sc= 0.517 K(o=1.1,f=-0.12) USER MOD Set 1.2: A 13 TYR OH : rot 86:sc= 0.571 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0911 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0394) USER MOD Single : A 24 SER OG : rot 180:sc= -1.33 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.950 -9.668 -5.401 1.00 0.00 N ATOM 2 CA GLY A 1 -25.551 -9.165 -5.386 1.00 0.00 C ATOM 3 C GLY A 1 -24.943 -9.128 -6.773 1.00 0.00 C ATOM 4 O GLY A 1 -25.513 -9.675 -7.719 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.597 -8.904 -5.118 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.193 -9.990 -6.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.040 -10.462 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.531 -8.164 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.944 -9.801 -4.742 1.00 0.00 H new ATOM 8 N TYR A 2 -23.788 -8.484 -6.899 1.00 0.00 N ATOM 9 CA TYR A 2 -23.106 -8.378 -8.183 1.00 0.00 C ATOM 10 C TYR A 2 -22.214 -9.593 -8.424 1.00 0.00 C ATOM 11 O TYR A 2 -21.564 -10.089 -7.498 1.00 0.00 O ATOM 12 CB TYR A 2 -22.274 -7.089 -8.234 1.00 0.00 C ATOM 13 CG TYR A 2 -21.548 -6.880 -9.544 1.00 0.00 C ATOM 14 CD1 TYR A 2 -22.241 -6.810 -10.745 1.00 0.00 C ATOM 15 CD2 TYR A 2 -20.164 -6.754 -9.576 1.00 0.00 C ATOM 16 CE1 TYR A 2 -21.576 -6.621 -11.942 1.00 0.00 C ATOM 17 CE2 TYR A 2 -19.491 -6.565 -10.767 1.00 0.00 C ATOM 18 CZ TYR A 2 -20.202 -6.500 -11.949 1.00 0.00 C ATOM 19 OH TYR A 2 -19.537 -6.311 -13.142 1.00 0.00 O ATOM 0 H TYR A 2 -23.304 -8.027 -6.126 1.00 0.00 H new ATOM 0 HA TYR A 2 -23.858 -8.345 -8.971 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -22.930 -6.237 -8.053 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -21.544 -7.107 -7.424 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -23.317 -6.905 -10.744 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -19.605 -6.805 -8.653 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -22.130 -6.568 -12.868 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -18.415 -6.469 -10.774 1.00 0.00 H new ATOM 0 HH TYR A 2 -18.574 -6.244 -12.973 1.00 0.00 H new ATOM 29 N ILE A 3 -22.186 -10.062 -9.667 1.00 0.00 N ATOM 30 CA ILE A 3 -21.371 -11.212 -10.036 1.00 0.00 C ATOM 31 C ILE A 3 -19.958 -10.762 -10.401 1.00 0.00 C ATOM 32 O ILE A 3 -19.764 -10.074 -11.405 1.00 0.00 O ATOM 33 CB ILE A 3 -21.986 -11.986 -11.234 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.427 -12.410 -10.929 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.141 -13.206 -11.582 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.528 -13.465 -9.855 1.00 0.00 C ATOM 0 H ILE A 3 -22.721 -9.661 -10.438 1.00 0.00 H new ATOM 0 HA ILE A 3 -21.337 -11.879 -9.174 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.998 -11.316 -12.093 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -23.998 -11.534 -10.622 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -23.888 -12.787 -11.842 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.591 -13.732 -12.424 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.134 -12.887 -11.850 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.093 -13.873 -10.721 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.575 -13.718 -9.690 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -22.985 -14.356 -10.168 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.097 -13.084 -8.929 1.00 0.00 H new ATOM 48 N PRO A 4 -18.950 -11.148 -9.591 1.00 0.00 N ATOM 49 CA PRO A 4 -17.551 -10.777 -9.839 1.00 0.00 C ATOM 50 C PRO A 4 -16.974 -11.454 -11.078 1.00 0.00 C ATOM 51 O PRO A 4 -17.617 -12.322 -11.681 1.00 0.00 O ATOM 52 CB PRO A 4 -16.818 -11.264 -8.585 1.00 0.00 C ATOM 53 CG PRO A 4 -17.681 -12.347 -8.029 1.00 0.00 C ATOM 54 CD PRO A 4 -19.097 -11.966 -8.373 1.00 0.00 C ATOM 0 HA PRO A 4 -17.450 -9.708 -10.024 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.824 -11.638 -8.829 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.687 -10.456 -7.866 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.421 -13.314 -8.461 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.551 -12.434 -6.950 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.716 -12.845 -8.553 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.568 -11.404 -7.567 1.00 0.00 H new ATOM 62 N ARG A 5 -15.755 -11.062 -11.445 1.00 0.00 N ATOM 63 CA ARG A 5 -15.079 -11.640 -12.605 1.00 0.00 C ATOM 64 C ARG A 5 -14.861 -13.135 -12.394 1.00 0.00 C ATOM 65 O ARG A 5 -14.425 -13.560 -11.320 1.00 0.00 O ATOM 66 CB ARG A 5 -13.728 -10.954 -12.850 1.00 0.00 C ATOM 67 CG ARG A 5 -13.020 -11.412 -14.119 1.00 0.00 C ATOM 68 CD ARG A 5 -13.613 -10.782 -15.378 1.00 0.00 C ATOM 69 NE ARG A 5 -13.290 -9.350 -15.484 1.00 0.00 N ATOM 70 CZ ARG A 5 -14.061 -8.359 -15.027 1.00 0.00 C ATOM 71 NH1 ARG A 5 -15.287 -8.619 -14.580 1.00 0.00 N ATOM 72 NH2 ARG A 5 -13.616 -7.106 -15.063 1.00 0.00 N ATOM 0 H ARG A 5 -15.216 -10.347 -10.956 1.00 0.00 H new ATOM 0 HA ARG A 5 -15.713 -11.484 -13.478 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.884 -9.876 -12.902 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.077 -11.141 -11.996 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.962 -11.158 -14.053 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.083 -12.497 -14.195 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.235 -11.305 -16.257 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.695 -10.910 -15.372 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.414 -9.096 -15.940 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.640 -9.576 -14.586 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.874 -7.861 -14.231 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.689 -6.905 -15.439 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.201 -6.347 -14.715 1.00 0.00 H new ATOM 86 N ALA A 6 -15.171 -13.926 -13.415 1.00 0.00 N ATOM 87 CA ALA A 6 -15.014 -15.375 -13.336 1.00 0.00 C ATOM 88 C ALA A 6 -13.745 -15.860 -14.032 1.00 0.00 C ATOM 89 O ALA A 6 -13.710 -15.971 -15.258 1.00 0.00 O ATOM 90 CB ALA A 6 -16.229 -16.078 -13.929 1.00 0.00 C ATOM 0 H ALA A 6 -15.532 -13.589 -14.307 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.928 -15.626 -12.279 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.094 -17.157 -13.861 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.123 -15.789 -13.376 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.341 -15.791 -14.975 1.00 0.00 H new ATOM 96 N PRO A 7 -12.694 -16.188 -13.258 1.00 0.00 N ATOM 97 CA PRO A 7 -11.443 -16.702 -13.807 1.00 0.00 C ATOM 98 C PRO A 7 -11.571 -18.188 -14.146 1.00 0.00 C ATOM 99 O PRO A 7 -10.884 -19.041 -13.579 1.00 0.00 O ATOM 100 CB PRO A 7 -10.448 -16.482 -12.669 1.00 0.00 C ATOM 101 CG PRO A 7 -11.264 -16.578 -11.426 1.00 0.00 C ATOM 102 CD PRO A 7 -12.657 -16.117 -11.781 1.00 0.00 C ATOM 0 HA PRO A 7 -11.145 -16.212 -14.734 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.659 -17.233 -12.683 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.963 -15.509 -12.750 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.279 -17.602 -11.052 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.841 -15.957 -10.637 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.416 -16.758 -11.332 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.844 -15.104 -11.426 1.00 0.00 H new ATOM 110 N ARG A 8 -12.487 -18.481 -15.061 1.00 0.00 N ATOM 111 CA ARG A 8 -12.779 -19.849 -15.492 1.00 0.00 C ATOM 112 C ARG A 8 -11.759 -20.389 -16.466 1.00 0.00 C ATOM 113 O ARG A 8 -11.955 -21.424 -17.112 1.00 0.00 O ATOM 114 CB ARG A 8 -14.148 -19.880 -16.123 1.00 0.00 C ATOM 115 CG ARG A 8 -14.346 -18.801 -17.176 1.00 0.00 C ATOM 116 CD ARG A 8 -15.710 -18.887 -17.833 1.00 0.00 C ATOM 117 NE ARG A 8 -15.846 -20.087 -18.657 1.00 0.00 N ATOM 118 CZ ARG A 8 -16.873 -20.308 -19.471 1.00 0.00 C ATOM 119 NH1 ARG A 8 -17.890 -19.460 -19.497 1.00 0.00 N ATOM 120 NH2 ARG A 8 -16.897 -21.402 -20.218 1.00 0.00 N ATOM 0 H ARG A 8 -13.053 -17.774 -15.530 1.00 0.00 H new ATOM 0 HA ARG A 8 -12.741 -20.488 -14.609 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -14.309 -20.857 -16.578 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.902 -19.762 -15.345 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.227 -17.820 -16.716 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.571 -18.892 -17.937 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.483 -18.885 -17.065 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.872 -18.003 -18.450 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.112 -20.794 -18.604 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -17.884 -18.638 -18.893 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -18.679 -19.629 -20.121 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -16.129 -22.071 -20.167 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.684 -21.575 -20.844 1.00 0.00 H new ATOM 134 N ASP A 9 -10.686 -19.677 -16.544 1.00 0.00 N ATOM 135 CA ASP A 9 -9.566 -20.021 -17.411 1.00 0.00 C ATOM 136 C ASP A 9 -8.583 -20.924 -16.671 1.00 0.00 C ATOM 137 O ASP A 9 -7.433 -20.561 -16.419 1.00 0.00 O ATOM 138 CB ASP A 9 -8.878 -18.750 -17.928 1.00 0.00 C ATOM 139 CG ASP A 9 -8.328 -17.869 -16.828 1.00 0.00 C ATOM 140 OD1 ASP A 9 -9.108 -17.441 -15.955 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.119 -17.580 -16.850 1.00 0.00 O ATOM 0 H ASP A 9 -10.542 -18.822 -16.006 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.942 -20.570 -18.274 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.065 -19.033 -18.596 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.591 -18.176 -18.520 1.00 0.00 H new ATOM 146 N GLY A 10 -9.061 -22.104 -16.312 1.00 0.00 N ATOM 147 CA GLY A 10 -8.246 -23.059 -15.583 1.00 0.00 C ATOM 148 C GLY A 10 -8.905 -23.480 -14.285 1.00 0.00 C ATOM 149 O GLY A 10 -8.407 -24.351 -13.570 1.00 0.00 O ATOM 0 H GLY A 10 -10.009 -22.423 -16.514 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.071 -23.937 -16.204 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.272 -22.619 -15.371 1.00 0.00 H new ATOM 153 N GLN A 11 -10.040 -22.860 -13.985 1.00 0.00 N ATOM 154 CA GLN A 11 -10.791 -23.142 -12.797 1.00 0.00 C ATOM 155 C GLN A 11 -12.263 -23.185 -13.151 1.00 0.00 C ATOM 156 O GLN A 11 -12.895 -22.149 -13.353 1.00 0.00 O ATOM 157 CB GLN A 11 -10.543 -22.068 -11.748 1.00 0.00 C ATOM 158 CG GLN A 11 -9.089 -21.938 -11.328 1.00 0.00 C ATOM 159 CD GLN A 11 -8.874 -20.812 -10.336 1.00 0.00 C ATOM 160 OE1 GLN A 11 -9.321 -19.686 -10.552 1.00 0.00 O ATOM 161 NE2 GLN A 11 -8.179 -21.101 -9.246 1.00 0.00 N ATOM 0 H GLN A 11 -10.458 -22.141 -14.575 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.478 -24.102 -12.387 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.885 -21.109 -12.137 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -11.146 -22.289 -10.867 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.756 -22.877 -10.886 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.473 -21.764 -12.210 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.825 -22.047 -9.103 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.998 -20.378 -8.550 1.00 0.00 H new ATOM 170 N ALA A 12 -12.789 -24.387 -13.233 1.00 0.00 N ATOM 171 CA ALA A 12 -14.189 -24.597 -13.565 1.00 0.00 C ATOM 172 C ALA A 12 -15.063 -24.098 -12.435 1.00 0.00 C ATOM 173 O ALA A 12 -15.286 -24.811 -11.460 1.00 0.00 O ATOM 174 CB ALA A 12 -14.451 -26.069 -13.832 1.00 0.00 C ATOM 0 H ALA A 12 -12.264 -25.247 -13.073 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.430 -24.037 -14.469 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.503 -26.212 -14.079 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.833 -26.403 -14.666 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.205 -26.649 -12.943 1.00 0.00 H new ATOM 180 N TYR A 13 -15.527 -22.866 -12.550 1.00 0.00 N ATOM 181 CA TYR A 13 -16.343 -22.279 -11.510 1.00 0.00 C ATOM 182 C TYR A 13 -17.824 -22.555 -11.710 1.00 0.00 C ATOM 183 O TYR A 13 -18.428 -22.125 -12.693 1.00 0.00 O ATOM 184 CB TYR A 13 -16.106 -20.769 -11.391 1.00 0.00 C ATOM 185 CG TYR A 13 -14.846 -20.397 -10.645 1.00 0.00 C ATOM 186 CD1 TYR A 13 -14.021 -21.362 -10.092 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.501 -19.073 -10.469 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.889 -21.013 -9.390 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.373 -18.713 -9.770 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.568 -19.685 -9.230 1.00 0.00 C ATOM 191 OH TYR A 13 -11.439 -19.329 -8.536 1.00 0.00 O ATOM 0 H TYR A 13 -15.352 -22.258 -13.350 1.00 0.00 H new ATOM 0 HA TYR A 13 -16.035 -22.757 -10.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -16.063 -20.339 -12.392 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.960 -20.317 -10.887 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -14.270 -22.406 -10.213 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.130 -18.303 -10.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.256 -21.779 -8.967 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.121 -17.670 -9.646 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.668 -19.335 -9.141 1.00 0.00 H new ATOM 201 N VAL A 14 -18.400 -23.247 -10.735 1.00 0.00 N ATOM 202 CA VAL A 14 -19.811 -23.559 -10.733 1.00 0.00 C ATOM 203 C VAL A 14 -20.574 -22.341 -10.252 1.00 0.00 C ATOM 204 O VAL A 14 -20.024 -21.492 -9.529 1.00 0.00 O ATOM 205 CB VAL A 14 -20.129 -24.798 -9.858 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.471 -24.688 -8.490 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.631 -25.031 -9.714 1.00 0.00 C ATOM 0 H VAL A 14 -17.895 -23.605 -9.925 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.119 -23.812 -11.747 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.712 -25.663 -10.374 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.712 -25.571 -7.898 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.390 -24.616 -8.611 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.839 -23.798 -7.980 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.805 -25.910 -9.093 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.091 -24.160 -9.248 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.071 -25.190 -10.699 1.00 0.00 H new ATOM 217 N ARG A 15 -21.815 -22.245 -10.689 1.00 0.00 N ATOM 218 CA ARG A 15 -22.666 -21.113 -10.352 1.00 0.00 C ATOM 219 C ARG A 15 -23.338 -21.246 -8.999 1.00 0.00 C ATOM 220 O ARG A 15 -24.118 -22.167 -8.756 1.00 0.00 O ATOM 221 CB ARG A 15 -23.742 -20.904 -11.411 1.00 0.00 C ATOM 222 CG ARG A 15 -23.187 -20.616 -12.792 1.00 0.00 C ATOM 223 CD ARG A 15 -24.211 -19.939 -13.689 1.00 0.00 C ATOM 224 NE ARG A 15 -24.393 -18.518 -13.367 1.00 0.00 N ATOM 225 CZ ARG A 15 -25.214 -18.035 -12.423 1.00 0.00 C ATOM 226 NH1 ARG A 15 -25.998 -18.844 -11.716 1.00 0.00 N ATOM 227 NH2 ARG A 15 -25.248 -16.732 -12.188 1.00 0.00 N ATOM 0 H ARG A 15 -22.262 -22.943 -11.284 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.999 -20.252 -10.312 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.370 -21.794 -11.459 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.384 -20.077 -11.107 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.306 -19.980 -12.703 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.861 -21.548 -13.253 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -23.897 -20.035 -14.729 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -25.167 -20.454 -13.596 1.00 0.00 H new ATOM 0 HE ARG A 15 -23.850 -17.843 -13.906 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -25.981 -19.849 -11.888 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -26.616 -18.459 -11.002 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -24.652 -16.101 -12.724 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -25.871 -16.359 -11.471 1.00 0.00 H new ATOM 241 N LYS A 16 -23.068 -20.269 -8.152 1.00 0.00 N ATOM 242 CA LYS A 16 -23.670 -20.175 -6.834 1.00 0.00 C ATOM 243 C LYS A 16 -24.184 -18.761 -6.683 1.00 0.00 C ATOM 244 O LYS A 16 -23.945 -17.934 -7.566 1.00 0.00 O ATOM 245 CB LYS A 16 -22.674 -20.522 -5.713 1.00 0.00 C ATOM 246 CG LYS A 16 -22.752 -21.973 -5.247 1.00 0.00 C ATOM 247 CD LYS A 16 -22.253 -22.949 -6.300 1.00 0.00 C ATOM 248 CE LYS A 16 -22.599 -24.390 -5.942 1.00 0.00 C ATOM 249 NZ LYS A 16 -22.042 -24.798 -4.626 1.00 0.00 N ATOM 0 H LYS A 16 -22.418 -19.511 -8.362 1.00 0.00 H new ATOM 0 HA LYS A 16 -24.480 -20.899 -6.745 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.662 -20.316 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -22.857 -19.866 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -22.163 -22.092 -4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -23.784 -22.215 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -22.692 -22.698 -7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.173 -22.850 -6.406 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -23.683 -24.507 -5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -22.217 -25.055 -6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -22.187 -25.819 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -21.024 -24.586 -4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -22.525 -24.275 -3.868 1.00 0.00 H new ATOM 263 N ASP A 17 -24.886 -18.464 -5.597 1.00 0.00 N ATOM 264 CA ASP A 17 -25.408 -17.116 -5.417 1.00 0.00 C ATOM 265 C ASP A 17 -24.304 -16.106 -5.277 1.00 0.00 C ATOM 266 O ASP A 17 -23.687 -15.939 -4.224 1.00 0.00 O ATOM 267 CB ASP A 17 -26.397 -16.977 -4.276 1.00 0.00 C ATOM 268 CG ASP A 17 -26.089 -17.792 -3.027 1.00 0.00 C ATOM 269 OD1 ASP A 17 -25.119 -18.575 -3.022 1.00 0.00 O ATOM 270 OD2 ASP A 17 -26.837 -17.648 -2.042 1.00 0.00 O ATOM 0 H ASP A 17 -25.103 -19.119 -4.846 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.966 -16.911 -6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -26.453 -15.925 -3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -27.384 -17.263 -4.639 1.00 0.00 H new ATOM 275 N GLY A 18 -24.087 -15.455 -6.389 1.00 0.00 N ATOM 276 CA GLY A 18 -23.061 -14.437 -6.522 1.00 0.00 C ATOM 277 C GLY A 18 -21.674 -14.960 -6.204 1.00 0.00 C ATOM 278 O GLY A 18 -20.763 -14.185 -5.918 1.00 0.00 O ATOM 0 H GLY A 18 -24.621 -15.614 -7.243 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.073 -14.046 -7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.292 -13.605 -5.857 1.00 0.00 H new ATOM 282 N GLU A 19 -21.517 -16.280 -6.225 1.00 0.00 N ATOM 283 CA GLU A 19 -20.241 -16.900 -5.905 1.00 0.00 C ATOM 284 C GLU A 19 -19.697 -17.763 -7.030 1.00 0.00 C ATOM 285 O GLU A 19 -20.435 -18.487 -7.698 1.00 0.00 O ATOM 286 CB GLU A 19 -20.381 -17.743 -4.632 1.00 0.00 C ATOM 287 CG GLU A 19 -20.464 -16.919 -3.363 1.00 0.00 C ATOM 288 CD GLU A 19 -19.129 -16.316 -2.998 1.00 0.00 C ATOM 289 OE1 GLU A 19 -18.195 -17.087 -2.704 1.00 0.00 O ATOM 290 OE2 GLU A 19 -19.004 -15.079 -3.032 1.00 0.00 O ATOM 0 H GLU A 19 -22.259 -16.939 -6.461 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.527 -16.091 -5.752 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -21.275 -18.361 -4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -19.530 -18.421 -4.560 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -21.198 -16.124 -3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.815 -17.547 -2.544 1.00 0.00 H new ATOM 297 N TRP A 20 -18.385 -17.708 -7.189 1.00 0.00 N ATOM 298 CA TRP A 20 -17.682 -18.509 -8.175 1.00 0.00 C ATOM 299 C TRP A 20 -16.829 -19.504 -7.440 1.00 0.00 C ATOM 300 O TRP A 20 -16.100 -19.149 -6.513 1.00 0.00 O ATOM 301 CB TRP A 20 -16.854 -17.634 -9.108 1.00 0.00 C ATOM 302 CG TRP A 20 -17.666 -16.989 -10.180 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.712 -15.666 -10.507 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.548 -17.656 -11.074 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.570 -15.476 -11.565 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.099 -16.686 -11.928 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.924 -18.983 -11.229 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -20.007 -17.013 -12.929 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.817 -19.312 -12.215 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.357 -18.332 -13.058 1.00 0.00 C ATOM 0 H TRP A 20 -17.777 -17.105 -6.636 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.396 -19.037 -8.808 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.355 -16.861 -8.524 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -16.073 -18.240 -9.567 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.157 -14.884 -10.009 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.778 -14.581 -12.007 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.518 -19.746 -10.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.421 -16.257 -13.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -20.109 -20.344 -12.344 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -21.062 -18.621 -13.823 1.00 0.00 H new ATOM 321 N VAL A 21 -16.998 -20.763 -7.785 1.00 0.00 N ATOM 322 CA VAL A 21 -16.311 -21.823 -7.072 1.00 0.00 C ATOM 323 C VAL A 21 -15.756 -22.890 -7.993 1.00 0.00 C ATOM 324 O VAL A 21 -16.436 -23.354 -8.894 1.00 0.00 O ATOM 325 CB VAL A 21 -17.309 -22.475 -6.119 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.900 -22.271 -4.674 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.701 -21.918 -6.373 1.00 0.00 C ATOM 0 H VAL A 21 -17.599 -21.077 -8.547 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.467 -21.378 -6.545 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.319 -23.549 -6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.630 -22.746 -4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.919 -22.716 -4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.857 -21.204 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.410 -22.386 -5.691 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.697 -20.840 -6.209 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.995 -22.128 -7.402 1.00 0.00 H new ATOM 337 N LEU A 22 -14.524 -23.297 -7.744 1.00 0.00 N ATOM 338 CA LEU A 22 -13.893 -24.319 -8.535 1.00 0.00 C ATOM 339 C LEU A 22 -14.529 -25.651 -8.175 1.00 0.00 C ATOM 340 O LEU A 22 -14.694 -25.957 -6.993 1.00 0.00 O ATOM 341 CB LEU A 22 -12.399 -24.304 -8.246 1.00 0.00 C ATOM 342 CG LEU A 22 -11.481 -24.466 -9.460 1.00 0.00 C ATOM 343 CD1 LEU A 22 -10.064 -24.785 -9.029 1.00 0.00 C ATOM 344 CD2 LEU A 22 -12.003 -25.531 -10.404 1.00 0.00 C ATOM 0 H LEU A 22 -13.943 -22.927 -6.992 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.029 -24.148 -9.603 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.154 -23.364 -7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.178 -25.103 -7.538 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.471 -23.516 -9.995 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.432 -24.895 -9.910 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.682 -23.975 -8.407 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.057 -25.714 -8.459 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.330 -25.623 -11.256 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.059 -26.486 -9.881 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.996 -25.251 -10.755 1.00 0.00 H new ATOM 356 N LEU A 23 -14.941 -26.416 -9.175 1.00 0.00 N ATOM 357 CA LEU A 23 -15.621 -27.668 -8.896 1.00 0.00 C ATOM 358 C LEU A 23 -14.771 -28.887 -9.204 1.00 0.00 C ATOM 359 O LEU A 23 -14.951 -29.934 -8.592 1.00 0.00 O ATOM 360 CB LEU A 23 -16.903 -27.725 -9.707 1.00 0.00 C ATOM 361 CG LEU A 23 -16.731 -28.277 -11.115 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.105 -29.743 -11.176 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.529 -27.468 -12.116 1.00 0.00 C ATOM 0 H LEU A 23 -14.820 -26.198 -10.164 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.833 -27.693 -7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.629 -28.340 -9.175 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.323 -26.721 -9.772 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.677 -28.192 -11.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.972 -30.110 -12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.466 -30.310 -10.499 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.147 -29.865 -10.879 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.389 -27.883 -13.114 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.586 -27.505 -11.853 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.187 -26.433 -12.102 1.00 0.00 H new ATOM 375 N SER A 24 -13.880 -28.751 -10.179 1.00 0.00 N ATOM 376 CA SER A 24 -13.005 -29.856 -10.605 1.00 0.00 C ATOM 377 C SER A 24 -12.430 -30.598 -9.421 1.00 0.00 C ATOM 378 O SER A 24 -12.373 -31.825 -9.390 1.00 0.00 O ATOM 379 CB SER A 24 -11.849 -29.320 -11.434 1.00 0.00 C ATOM 380 OG SER A 24 -11.146 -28.301 -10.746 1.00 0.00 O ATOM 0 H SER A 24 -13.738 -27.884 -10.697 1.00 0.00 H new ATOM 0 HA SER A 24 -13.616 -30.540 -11.194 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.166 -30.134 -11.677 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.228 -28.929 -12.378 1.00 0.00 H new ATOM 0 HG SER A 24 -10.408 -27.978 -11.304 1.00 0.00 H new ATOM 386 N THR A 25 -11.986 -29.813 -8.474 1.00 0.00 N ATOM 387 CA THR A 25 -11.371 -30.306 -7.261 1.00 0.00 C ATOM 388 C THR A 25 -12.230 -31.370 -6.566 1.00 0.00 C ATOM 389 O THR A 25 -11.710 -32.306 -5.956 1.00 0.00 O ATOM 390 CB THR A 25 -11.120 -29.115 -6.331 1.00 0.00 C ATOM 391 OG1 THR A 25 -10.271 -29.454 -5.242 1.00 0.00 O ATOM 392 CG2 THR A 25 -12.381 -28.509 -5.753 1.00 0.00 C ATOM 0 H THR A 25 -12.041 -28.796 -8.521 1.00 0.00 H new ATOM 0 HA THR A 25 -10.429 -30.793 -7.515 1.00 0.00 H new ATOM 0 HB THR A 25 -10.642 -28.379 -6.977 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.136 -28.666 -4.675 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.119 -27.672 -5.106 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.019 -28.156 -6.563 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.914 -29.263 -5.173 1.00 0.00 H new ATOM 400 N PHE A 26 -13.539 -31.203 -6.662 1.00 0.00 N ATOM 401 CA PHE A 26 -14.498 -32.121 -6.045 1.00 0.00 C ATOM 402 C PHE A 26 -14.443 -33.500 -6.687 1.00 0.00 C ATOM 403 O PHE A 26 -14.372 -34.518 -5.998 1.00 0.00 O ATOM 404 CB PHE A 26 -15.927 -31.581 -6.161 1.00 0.00 C ATOM 405 CG PHE A 26 -16.129 -30.215 -5.574 1.00 0.00 C ATOM 406 CD1 PHE A 26 -15.664 -29.916 -4.309 1.00 0.00 C ATOM 407 CD2 PHE A 26 -16.812 -29.237 -6.283 1.00 0.00 C ATOM 408 CE1 PHE A 26 -15.870 -28.669 -3.754 1.00 0.00 C ATOM 409 CE2 PHE A 26 -17.018 -27.983 -5.734 1.00 0.00 C ATOM 410 CZ PHE A 26 -16.549 -27.700 -4.470 1.00 0.00 C ATOM 0 H PHE A 26 -13.972 -30.430 -7.168 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.222 -32.205 -4.994 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.207 -31.554 -7.214 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -16.606 -32.278 -5.668 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -15.132 -30.668 -3.746 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.186 -29.456 -7.272 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -15.502 -28.450 -2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -17.546 -27.227 -6.296 1.00 0.00 H new ATOM 0 HZ PHE A 26 -16.711 -26.723 -4.039 1.00 0.00 H new ATOM 420 N LEU A 27 -14.497 -33.522 -8.007 1.00 0.00 N ATOM 421 CA LEU A 27 -14.473 -34.766 -8.758 1.00 0.00 C ATOM 422 C LEU A 27 -13.094 -35.029 -9.343 1.00 0.00 C ATOM 423 O LEU A 27 -12.274 -35.669 -8.661 1.00 0.00 O ATOM 424 CB LEU A 27 -15.514 -34.713 -9.872 1.00 0.00 C ATOM 425 CG LEU A 27 -16.970 -34.800 -9.410 1.00 0.00 C ATOM 426 CD1 LEU A 27 -17.917 -34.686 -10.595 1.00 0.00 C ATOM 427 CD2 LEU A 27 -17.218 -36.102 -8.662 1.00 0.00 C ATOM 428 OXT LEU A 27 -12.845 -34.598 -10.483 1.00 0.00 O ATOM 0 H LEU A 27 -14.558 -32.684 -8.586 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.710 -35.583 -8.077 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.381 -33.785 -10.427 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.321 -35.530 -10.567 1.00 0.00 H new ATOM 0 HG LEU A 27 -17.161 -33.968 -8.732 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.947 -34.750 -10.245 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.762 -33.729 -11.094 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.721 -35.497 -11.297 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.259 -36.145 -8.342 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.005 -36.945 -9.319 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.567 -36.150 -7.789 1.00 0.00 H new TER 440 LEU A 27