USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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= 1.11 K(o=2.3,f=-1.7) USER MOD Set 1.2: A 13 TYR OH : rot 48:sc= 1.23 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -1.64! USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 3 -22.250 -10.617 -8.908 1.00 0.00 N ATOM 30 CA ILE A 3 -21.448 -11.633 -9.576 1.00 0.00 C ATOM 31 C ILE A 3 -20.037 -11.120 -9.857 1.00 0.00 C ATOM 32 O ILE A 3 -19.844 -10.286 -10.747 1.00 0.00 O ATOM 33 CB ILE A 3 -22.101 -12.084 -10.907 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.517 -12.624 -10.675 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.248 -13.149 -11.584 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.547 -13.972 -9.992 1.00 0.00 C ATOM 0 HA ILE A 3 -21.392 -12.488 -8.903 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.167 -11.211 -11.556 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -24.075 -11.908 -10.072 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.029 -12.701 -11.634 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.721 -13.455 -12.517 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.259 -12.743 -11.794 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.153 -14.012 -10.925 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.581 -14.291 -9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.017 -14.702 -10.604 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.064 -13.897 -9.018 1.00 0.00 H new ATOM 48 N PRO A 4 -19.025 -11.601 -9.103 1.00 0.00 N ATOM 49 CA PRO A 4 -17.630 -11.177 -9.296 1.00 0.00 C ATOM 50 C PRO A 4 -17.075 -11.642 -10.646 1.00 0.00 C ATOM 51 O PRO A 4 -17.790 -12.247 -11.450 1.00 0.00 O ATOM 52 CB PRO A 4 -16.880 -11.859 -8.144 1.00 0.00 C ATOM 53 CG PRO A 4 -17.736 -13.016 -7.761 1.00 0.00 C ATOM 54 CD PRO A 4 -19.155 -12.576 -8.002 1.00 0.00 C ATOM 0 HA PRO A 4 -17.528 -10.092 -9.297 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.889 -12.187 -8.457 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.739 -11.177 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.493 -13.896 -8.357 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.583 -13.286 -6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.794 -13.414 -8.280 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.592 -12.123 -7.112 1.00 0.00 H new ATOM 62 N ARG A 5 -15.796 -11.376 -10.890 1.00 0.00 N ATOM 63 CA ARG A 5 -15.172 -11.792 -12.138 1.00 0.00 C ATOM 64 C ARG A 5 -14.807 -13.268 -12.050 1.00 0.00 C ATOM 65 O ARG A 5 -14.330 -13.734 -11.014 1.00 0.00 O ATOM 66 CB ARG A 5 -13.927 -10.951 -12.430 1.00 0.00 C ATOM 67 CG ARG A 5 -13.509 -10.985 -13.895 1.00 0.00 C ATOM 68 CD ARG A 5 -12.346 -10.049 -14.171 1.00 0.00 C ATOM 69 NE ARG A 5 -11.081 -10.564 -13.646 1.00 0.00 N ATOM 70 CZ ARG A 5 -9.948 -9.868 -13.647 1.00 0.00 C ATOM 71 NH1 ARG A 5 -9.955 -8.610 -14.072 1.00 0.00 N ATOM 72 NH2 ARG A 5 -8.823 -10.429 -13.213 1.00 0.00 N ATOM 0 H ARG A 5 -15.178 -10.880 -10.247 1.00 0.00 H new ATOM 0 HA ARG A 5 -15.877 -11.641 -12.955 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.117 -9.918 -12.137 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.102 -11.310 -11.815 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.230 -12.002 -14.170 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.356 -10.706 -14.521 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.254 -9.894 -15.246 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.552 -9.076 -13.725 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.068 -11.507 -13.259 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.825 -8.185 -14.394 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.091 -8.068 -14.076 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.829 -11.393 -12.880 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.954 -9.895 -13.214 1.00 0.00 H new ATOM 86 N ALA A 6 -15.053 -14.009 -13.122 1.00 0.00 N ATOM 87 CA ALA A 6 -14.768 -15.437 -13.133 1.00 0.00 C ATOM 88 C ALA A 6 -13.461 -15.781 -13.839 1.00 0.00 C ATOM 89 O ALA A 6 -13.382 -15.732 -15.066 1.00 0.00 O ATOM 90 CB ALA A 6 -15.907 -16.192 -13.791 1.00 0.00 C ATOM 0 H ALA A 6 -15.447 -13.647 -13.991 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.663 -15.738 -12.091 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.683 -17.259 -13.794 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -16.829 -16.016 -13.236 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.029 -15.844 -14.817 1.00 0.00 H new ATOM 96 N PRO A 7 -12.432 -16.177 -13.071 1.00 0.00 N ATOM 97 CA PRO A 7 -11.141 -16.587 -13.621 1.00 0.00 C ATOM 98 C PRO A 7 -11.220 -18.030 -14.117 1.00 0.00 C ATOM 99 O PRO A 7 -10.564 -18.930 -13.588 1.00 0.00 O ATOM 100 CB PRO A 7 -10.207 -16.474 -12.422 1.00 0.00 C ATOM 101 CG PRO A 7 -11.071 -16.741 -11.238 1.00 0.00 C ATOM 102 CD PRO A 7 -12.464 -16.290 -11.601 1.00 0.00 C ATOM 0 HA PRO A 7 -10.814 -15.989 -14.471 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.392 -17.194 -12.487 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.754 -15.484 -12.366 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.062 -17.801 -10.985 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.706 -16.201 -10.364 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.214 -17.009 -11.272 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.709 -15.337 -11.133 1.00 0.00 H new ATOM 110 N ARG A 8 -12.076 -18.232 -15.109 1.00 0.00 N ATOM 111 CA ARG A 8 -12.340 -19.551 -15.694 1.00 0.00 C ATOM 112 C ARG A 8 -11.269 -19.996 -16.661 1.00 0.00 C ATOM 113 O ARG A 8 -11.434 -20.941 -17.432 1.00 0.00 O ATOM 114 CB ARG A 8 -13.677 -19.514 -16.397 1.00 0.00 C ATOM 115 CG ARG A 8 -13.824 -18.365 -17.386 1.00 0.00 C ATOM 116 CD ARG A 8 -15.225 -18.302 -17.975 1.00 0.00 C ATOM 117 NE ARG A 8 -15.571 -19.517 -18.705 1.00 0.00 N ATOM 118 CZ ARG A 8 -16.693 -19.665 -19.410 1.00 0.00 C ATOM 119 NH1 ARG A 8 -17.593 -18.688 -19.449 1.00 0.00 N ATOM 120 NH2 ARG A 8 -16.912 -20.786 -20.073 1.00 0.00 N ATOM 0 H ARG A 8 -12.615 -17.481 -15.539 1.00 0.00 H new ATOM 0 HA ARG A 8 -12.345 -20.276 -14.880 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.825 -20.456 -16.925 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.467 -19.440 -15.650 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -13.598 -17.424 -16.886 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.097 -18.482 -18.190 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.947 -18.143 -17.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.298 -17.445 -18.644 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.916 -20.299 -18.674 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -17.427 -17.821 -18.938 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -18.450 -18.805 -19.990 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -16.223 -21.538 -20.045 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.770 -20.900 -20.613 1.00 0.00 H new ATOM 134 N ASP A 9 -10.190 -19.304 -16.588 1.00 0.00 N ATOM 135 CA ASP A 9 -9.029 -19.561 -17.417 1.00 0.00 C ATOM 136 C ASP A 9 -8.105 -20.573 -16.756 1.00 0.00 C ATOM 137 O ASP A 9 -6.963 -20.270 -16.392 1.00 0.00 O ATOM 138 CB ASP A 9 -8.304 -18.245 -17.740 1.00 0.00 C ATOM 139 CG ASP A 9 -7.903 -17.425 -16.525 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.270 -17.787 -15.397 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.225 -16.396 -16.717 1.00 0.00 O ATOM 0 H ASP A 9 -10.069 -18.523 -15.943 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.358 -19.997 -18.360 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.409 -18.472 -18.319 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.949 -17.637 -18.375 1.00 0.00 H new ATOM 146 N GLY A 10 -8.622 -21.785 -16.616 1.00 0.00 N ATOM 147 CA GLY A 10 -7.866 -22.861 -16.005 1.00 0.00 C ATOM 148 C GLY A 10 -8.532 -23.385 -14.750 1.00 0.00 C ATOM 149 O GLY A 10 -7.958 -24.201 -14.029 1.00 0.00 O ATOM 0 H GLY A 10 -9.561 -22.045 -16.918 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.752 -23.675 -16.721 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.864 -22.507 -15.762 1.00 0.00 H new ATOM 153 N GLN A 11 -9.747 -22.909 -14.489 1.00 0.00 N ATOM 154 CA GLN A 11 -10.512 -23.299 -13.341 1.00 0.00 C ATOM 155 C GLN A 11 -11.984 -23.209 -13.690 1.00 0.00 C ATOM 156 O GLN A 11 -12.518 -22.119 -13.908 1.00 0.00 O ATOM 157 CB GLN A 11 -10.199 -22.379 -12.172 1.00 0.00 C ATOM 158 CG GLN A 11 -8.788 -22.541 -11.621 1.00 0.00 C ATOM 159 CD GLN A 11 -8.351 -21.377 -10.762 1.00 0.00 C ATOM 160 OE1 GLN A 11 -8.982 -21.062 -9.759 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.259 -20.737 -11.151 1.00 0.00 N ATOM 0 H GLN A 11 -10.221 -22.232 -15.087 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.259 -24.320 -13.055 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.339 -21.345 -12.488 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.915 -22.567 -11.372 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.736 -23.458 -11.034 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.091 -22.654 -12.451 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.766 -21.035 -11.993 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.911 -19.946 -10.609 1.00 0.00 H new ATOM 170 N ALA A 12 -12.626 -24.350 -13.756 1.00 0.00 N ATOM 171 CA ALA A 12 -14.037 -24.421 -14.089 1.00 0.00 C ATOM 172 C ALA A 12 -14.876 -23.913 -12.934 1.00 0.00 C ATOM 173 O ALA A 12 -15.069 -24.619 -11.941 1.00 0.00 O ATOM 174 CB ALA A 12 -14.411 -25.845 -14.430 1.00 0.00 C ATOM 0 H ALA A 12 -12.191 -25.256 -13.582 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.230 -23.789 -14.956 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.471 -25.893 -14.679 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.822 -26.182 -15.283 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.210 -26.489 -13.574 1.00 0.00 H new ATOM 180 N TYR A 13 -15.354 -22.681 -13.047 1.00 0.00 N ATOM 181 CA TYR A 13 -16.148 -22.090 -11.985 1.00 0.00 C ATOM 182 C TYR A 13 -17.640 -22.172 -12.255 1.00 0.00 C ATOM 183 O TYR A 13 -18.133 -21.745 -13.302 1.00 0.00 O ATOM 184 CB TYR A 13 -15.749 -20.633 -11.716 1.00 0.00 C ATOM 185 CG TYR A 13 -14.493 -20.477 -10.893 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.688 -21.560 -10.581 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.130 -19.239 -10.407 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.558 -21.406 -9.810 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.005 -19.076 -9.632 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.222 -20.161 -9.336 1.00 0.00 C ATOM 191 OH TYR A 13 -11.103 -19.999 -8.560 1.00 0.00 O ATOM 0 H TYR A 13 -15.206 -22.078 -13.857 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.935 -22.682 -11.095 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.610 -20.124 -12.670 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.570 -20.132 -11.204 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.951 -22.541 -10.948 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.741 -18.380 -10.639 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.938 -22.260 -9.579 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.740 -18.098 -9.259 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.343 -20.451 -8.983 1.00 0.00 H new ATOM 201 N VAL A 14 -18.355 -22.696 -11.270 1.00 0.00 N ATOM 202 CA VAL A 14 -19.797 -22.810 -11.343 1.00 0.00 C ATOM 203 C VAL A 14 -20.422 -21.625 -10.626 1.00 0.00 C ATOM 204 O VAL A 14 -19.797 -21.009 -9.746 1.00 0.00 O ATOM 205 CB VAL A 14 -20.300 -24.149 -10.744 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.679 -24.396 -9.382 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.817 -24.206 -10.652 1.00 0.00 C ATOM 0 H VAL A 14 -17.951 -23.051 -10.404 1.00 0.00 H new ATOM 0 HA VAL A 14 -20.097 -22.804 -12.391 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.986 -24.939 -11.426 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -20.046 -25.341 -8.981 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.594 -24.440 -9.479 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.950 -23.585 -8.706 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -22.120 -25.163 -10.227 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.174 -23.396 -10.015 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.246 -24.100 -11.648 1.00 0.00 H new ATOM 217 N ARG A 15 -21.641 -21.306 -11.018 1.00 0.00 N ATOM 218 CA ARG A 15 -22.362 -20.181 -10.440 1.00 0.00 C ATOM 219 C ARG A 15 -22.929 -20.508 -9.063 1.00 0.00 C ATOM 220 O ARG A 15 -23.719 -21.441 -8.906 1.00 0.00 O ATOM 221 CB ARG A 15 -23.507 -19.727 -11.352 1.00 0.00 C ATOM 222 CG ARG A 15 -23.063 -19.291 -12.743 1.00 0.00 C ATOM 223 CD ARG A 15 -24.168 -18.533 -13.466 1.00 0.00 C ATOM 224 NE ARG A 15 -25.383 -19.331 -13.596 1.00 0.00 N ATOM 225 CZ ARG A 15 -26.544 -18.846 -14.032 1.00 0.00 C ATOM 226 NH1 ARG A 15 -26.637 -17.570 -14.395 1.00 0.00 N ATOM 227 NH2 ARG A 15 -27.604 -19.636 -14.112 1.00 0.00 N ATOM 0 H ARG A 15 -22.157 -21.811 -11.738 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.635 -19.376 -10.336 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.223 -20.543 -11.451 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.031 -18.899 -10.874 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.178 -18.659 -12.663 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.778 -20.166 -13.327 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.393 -17.615 -12.923 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -23.819 -18.240 -14.456 1.00 0.00 H new ATOM 0 HE ARG A 15 -25.340 -20.317 -13.338 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -25.819 -16.963 -14.339 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -27.526 -17.198 -14.729 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.531 -20.616 -13.840 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -28.493 -19.264 -14.446 1.00 0.00 H new ATOM 241 N LYS A 16 -22.547 -19.703 -8.081 1.00 0.00 N ATOM 242 CA LYS A 16 -23.035 -19.854 -6.719 1.00 0.00 C ATOM 243 C LYS A 16 -23.806 -18.590 -6.322 1.00 0.00 C ATOM 244 O LYS A 16 -23.808 -18.154 -5.176 1.00 0.00 O ATOM 245 CB LYS A 16 -21.878 -20.124 -5.766 1.00 0.00 C ATOM 246 CG LYS A 16 -22.321 -20.378 -4.343 1.00 0.00 C ATOM 247 CD LYS A 16 -22.132 -21.829 -3.922 1.00 0.00 C ATOM 248 CE LYS A 16 -20.680 -22.282 -4.021 1.00 0.00 C ATOM 249 NZ LYS A 16 -20.491 -23.659 -3.493 1.00 0.00 N ATOM 0 H LYS A 16 -21.893 -18.930 -8.206 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.709 -20.709 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.316 -20.987 -6.123 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.198 -19.272 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -21.758 -19.732 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -23.372 -20.107 -4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -22.479 -21.954 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -22.752 -22.469 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -20.358 -22.245 -5.062 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -20.045 -21.590 -3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.490 -23.929 -3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -20.774 -23.689 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -21.077 -24.323 -4.038 1.00 0.00 H new ATOM 263 N ASP A 17 -24.444 -18.020 -7.332 1.00 0.00 N ATOM 264 CA ASP A 17 -25.270 -16.788 -7.240 1.00 0.00 C ATOM 265 C ASP A 17 -24.486 -15.535 -6.886 1.00 0.00 C ATOM 266 O ASP A 17 -24.866 -14.420 -7.241 1.00 0.00 O ATOM 267 CB ASP A 17 -26.454 -16.969 -6.290 1.00 0.00 C ATOM 268 CG ASP A 17 -27.663 -17.524 -7.000 1.00 0.00 C ATOM 269 OD1 ASP A 17 -27.607 -18.684 -7.455 1.00 0.00 O ATOM 270 OD2 ASP A 17 -28.664 -16.797 -7.118 1.00 0.00 O ATOM 0 H ASP A 17 -24.411 -18.401 -8.277 1.00 0.00 H new ATOM 0 HA ASP A 17 -25.649 -16.631 -8.250 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -26.170 -17.639 -5.479 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.707 -16.010 -5.838 1.00 0.00 H new ATOM 275 N GLY A 18 -23.406 -15.736 -6.208 1.00 0.00 N ATOM 276 CA GLY A 18 -22.542 -14.659 -5.810 1.00 0.00 C ATOM 277 C GLY A 18 -21.096 -15.087 -5.651 1.00 0.00 C ATOM 278 O GLY A 18 -20.220 -14.247 -5.452 1.00 0.00 O ATOM 0 H GLY A 18 -23.089 -16.658 -5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -22.600 -13.862 -6.551 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -22.898 -14.244 -4.867 1.00 0.00 H new ATOM 282 N GLU A 19 -20.831 -16.391 -5.730 1.00 0.00 N ATOM 283 CA GLU A 19 -19.474 -16.891 -5.585 1.00 0.00 C ATOM 284 C GLU A 19 -19.047 -17.702 -6.801 1.00 0.00 C ATOM 285 O GLU A 19 -19.835 -18.467 -7.354 1.00 0.00 O ATOM 286 CB GLU A 19 -19.370 -17.775 -4.342 1.00 0.00 C ATOM 287 CG GLU A 19 -19.902 -17.127 -3.074 1.00 0.00 C ATOM 288 CD GLU A 19 -19.829 -18.049 -1.876 1.00 0.00 C ATOM 289 OE1 GLU A 19 -18.735 -18.572 -1.592 1.00 0.00 O ATOM 290 OE2 GLU A 19 -20.864 -18.237 -1.210 1.00 0.00 O ATOM 0 H GLU A 19 -21.535 -17.111 -5.892 1.00 0.00 H new ATOM 0 HA GLU A 19 -18.815 -16.028 -5.489 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -19.916 -18.701 -4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.325 -18.046 -4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -19.332 -16.221 -2.866 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.937 -16.823 -3.232 1.00 0.00 H new ATOM 297 N TRP A 20 -17.780 -17.586 -7.161 1.00 0.00 N ATOM 298 CA TRP A 20 -17.221 -18.371 -8.253 1.00 0.00 C ATOM 299 C TRP A 20 -16.371 -19.445 -7.650 1.00 0.00 C ATOM 300 O TRP A 20 -15.475 -19.186 -6.846 1.00 0.00 O ATOM 301 CB TRP A 20 -16.424 -17.517 -9.237 1.00 0.00 C ATOM 302 CG TRP A 20 -17.271 -16.765 -10.212 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.294 -15.417 -10.417 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.199 -17.330 -11.140 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.181 -15.111 -11.423 1.00 0.00 N ATOM 306 CE2 TRP A 20 -18.752 -16.270 -11.879 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.616 -18.631 -11.413 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -19.698 -16.475 -12.877 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.551 -18.836 -12.403 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.086 -17.762 -13.127 1.00 0.00 C ATOM 0 H TRP A 20 -17.116 -16.955 -6.713 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.031 -18.808 -8.837 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -15.816 -16.807 -8.677 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.738 -18.160 -9.788 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -16.703 -14.697 -9.871 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.381 -14.174 -11.773 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.213 -19.465 -10.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.111 -15.648 -13.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.877 -19.841 -12.625 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -20.819 -17.955 -13.897 1.00 0.00 H new ATOM 321 N VAL A 21 -16.734 -20.659 -7.966 1.00 0.00 N ATOM 322 CA VAL A 21 -16.096 -21.805 -7.381 1.00 0.00 C ATOM 323 C VAL A 21 -15.653 -22.832 -8.398 1.00 0.00 C ATOM 324 O VAL A 21 -16.349 -23.097 -9.371 1.00 0.00 O ATOM 325 CB VAL A 21 -17.096 -22.457 -6.440 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.868 -22.034 -5.002 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.516 -22.120 -6.876 1.00 0.00 C ATOM 0 H VAL A 21 -17.475 -20.880 -8.631 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.198 -21.460 -6.869 1.00 0.00 H new ATOM 0 HB VAL A 21 -16.952 -23.536 -6.490 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.602 -22.520 -4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.864 -22.325 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.974 -20.952 -4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.227 -22.591 -6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.656 -21.039 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.683 -22.488 -7.888 1.00 0.00 H new ATOM 337 N LEU A 22 -14.512 -23.438 -8.131 1.00 0.00 N ATOM 338 CA LEU A 22 -13.977 -24.466 -8.981 1.00 0.00 C ATOM 339 C LEU A 22 -14.756 -25.740 -8.706 1.00 0.00 C ATOM 340 O LEU A 22 -15.098 -26.014 -7.556 1.00 0.00 O ATOM 341 CB LEU A 22 -12.498 -24.635 -8.661 1.00 0.00 C ATOM 342 CG LEU A 22 -11.555 -24.740 -9.868 1.00 0.00 C ATOM 343 CD1 LEU A 22 -10.158 -25.133 -9.426 1.00 0.00 C ATOM 344 CD2 LEU A 22 -12.079 -25.716 -10.906 1.00 0.00 C ATOM 0 H LEU A 22 -13.935 -23.226 -7.317 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.069 -24.214 -10.037 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.180 -23.790 -8.050 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.379 -25.532 -8.053 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.510 -23.755 -10.333 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.507 -25.202 -10.297 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.768 -24.381 -8.740 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.194 -26.099 -8.923 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.384 -25.763 -11.745 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -12.175 -26.705 -10.459 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -13.054 -25.381 -11.261 1.00 0.00 H new ATOM 356 N LEU A 23 -15.089 -26.491 -9.740 1.00 0.00 N ATOM 357 CA LEU A 23 -15.888 -27.689 -9.539 1.00 0.00 C ATOM 358 C LEU A 23 -15.030 -28.937 -9.425 1.00 0.00 C ATOM 359 O LEU A 23 -15.440 -29.917 -8.815 1.00 0.00 O ATOM 360 CB LEU A 23 -16.869 -27.837 -10.692 1.00 0.00 C ATOM 361 CG LEU A 23 -16.321 -28.585 -11.896 1.00 0.00 C ATOM 362 CD1 LEU A 23 -16.685 -30.058 -11.831 1.00 0.00 C ATOM 363 CD2 LEU A 23 -16.813 -27.955 -13.182 1.00 0.00 C ATOM 0 H LEU A 23 -14.827 -26.301 -10.707 1.00 0.00 H new ATOM 0 HA LEU A 23 -16.426 -27.580 -8.597 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.757 -28.356 -10.332 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.187 -26.844 -11.011 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.234 -28.513 -11.879 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.281 -30.571 -12.704 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.266 -30.497 -10.926 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -17.770 -30.164 -11.817 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.410 -28.504 -14.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -17.902 -27.989 -13.210 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.481 -26.918 -13.229 1.00 0.00 H new ATOM 375 N SER A 24 -13.862 -28.895 -10.052 1.00 0.00 N ATOM 376 CA SER A 24 -12.921 -30.025 -10.062 1.00 0.00 C ATOM 377 C SER A 24 -12.817 -30.682 -8.702 1.00 0.00 C ATOM 378 O SER A 24 -12.867 -31.902 -8.563 1.00 0.00 O ATOM 379 CB SER A 24 -11.533 -29.539 -10.464 1.00 0.00 C ATOM 380 OG SER A 24 -11.133 -28.413 -9.696 1.00 0.00 O ATOM 0 H SER A 24 -13.533 -28.080 -10.570 1.00 0.00 H new ATOM 0 HA SER A 24 -13.300 -30.754 -10.778 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.812 -30.345 -10.332 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.530 -29.278 -11.522 1.00 0.00 H new ATOM 0 HG SER A 24 -10.239 -28.127 -9.976 1.00 0.00 H new ATOM 386 N THR A 25 -12.644 -29.836 -7.722 1.00 0.00 N ATOM 387 CA THR A 25 -12.493 -30.230 -6.336 1.00 0.00 C ATOM 388 C THR A 25 -13.598 -31.169 -5.844 1.00 0.00 C ATOM 389 O THR A 25 -13.362 -32.026 -4.991 1.00 0.00 O ATOM 390 CB THR A 25 -12.475 -28.972 -5.491 1.00 0.00 C ATOM 391 OG1 THR A 25 -13.640 -28.201 -5.730 1.00 0.00 O ATOM 392 CG2 THR A 25 -11.283 -28.093 -5.781 1.00 0.00 C ATOM 0 H THR A 25 -12.602 -28.827 -7.863 1.00 0.00 H new ATOM 0 HA THR A 25 -11.562 -30.789 -6.247 1.00 0.00 H new ATOM 0 HB THR A 25 -12.425 -29.306 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.616 -27.392 -5.177 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.322 -27.207 -5.147 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.366 -28.645 -5.577 1.00 0.00 H new ATOM 0 HG23 THR A 25 -11.300 -27.791 -6.828 1.00 0.00 H new ATOM 400 N PHE A 26 -14.798 -30.975 -6.362 1.00 0.00 N ATOM 401 CA PHE A 26 -15.963 -31.768 -5.976 1.00 0.00 C ATOM 402 C PHE A 26 -15.750 -33.255 -6.236 1.00 0.00 C ATOM 403 O PHE A 26 -15.809 -34.068 -5.313 1.00 0.00 O ATOM 404 CB PHE A 26 -17.213 -31.294 -6.732 1.00 0.00 C ATOM 405 CG PHE A 26 -17.682 -29.912 -6.373 1.00 0.00 C ATOM 406 CD1 PHE A 26 -16.972 -29.132 -5.481 1.00 0.00 C ATOM 407 CD2 PHE A 26 -18.848 -29.400 -6.919 1.00 0.00 C ATOM 408 CE1 PHE A 26 -17.409 -27.872 -5.137 1.00 0.00 C ATOM 409 CE2 PHE A 26 -19.296 -28.142 -6.576 1.00 0.00 C ATOM 410 CZ PHE A 26 -18.575 -27.375 -5.683 1.00 0.00 C ATOM 0 H PHE A 26 -14.998 -30.263 -7.064 1.00 0.00 H new ATOM 0 HA PHE A 26 -16.105 -31.625 -4.905 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.007 -31.326 -7.802 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -18.023 -31.998 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -16.061 -29.516 -5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -19.413 -29.994 -7.622 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -16.840 -27.274 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -20.209 -27.757 -7.005 1.00 0.00 H new ATOM 0 HZ PHE A 26 -18.922 -26.389 -5.412 1.00 0.00 H new ATOM 420 N LEU A 27 -15.519 -33.608 -7.492 1.00 0.00 N ATOM 421 CA LEU A 27 -15.312 -34.998 -7.865 1.00 0.00 C ATOM 422 C LEU A 27 -13.960 -35.167 -8.546 1.00 0.00 C ATOM 423 O LEU A 27 -13.112 -35.888 -7.992 1.00 0.00 O ATOM 424 CB LEU A 27 -16.451 -35.466 -8.782 1.00 0.00 C ATOM 425 CG LEU A 27 -16.640 -36.983 -8.881 1.00 0.00 C ATOM 426 CD1 LEU A 27 -18.056 -37.309 -9.321 1.00 0.00 C ATOM 427 CD2 LEU A 27 -15.643 -37.598 -9.851 1.00 0.00 C ATOM 428 OXT LEU A 27 -13.754 -34.572 -9.619 1.00 0.00 O ATOM 0 H LEU A 27 -15.470 -32.950 -8.270 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.316 -35.614 -6.966 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.383 -35.024 -8.429 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.272 -35.074 -9.783 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.464 -37.408 -7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.177 -38.390 -9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -18.764 -36.909 -8.595 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -18.246 -36.862 -10.297 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.801 -38.675 -9.901 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.784 -37.164 -10.841 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.629 -37.396 -9.507 1.00 0.00 H new