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= -1.76! K(o=-1.8!,f=0.33) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0945 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.184 (180deg=-0.684) USER MOD Single : A 24 SER OG : rot 180:sc= -0.41 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.783 -7.948 -3.633 1.00 0.00 N ATOM 2 CA GLY A 1 -24.505 -8.235 -4.327 1.00 0.00 C ATOM 3 C GLY A 1 -24.698 -8.484 -5.807 1.00 0.00 C ATOM 4 O GLY A 1 -25.830 -8.542 -6.290 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.751 -6.991 -3.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.568 -8.011 -4.312 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.928 -8.641 -2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.822 -7.397 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.035 -9.107 -3.872 1.00 0.00 H new ATOM 8 N TYR A 2 -23.596 -8.636 -6.529 1.00 0.00 N ATOM 9 CA TYR A 2 -23.653 -8.887 -7.961 1.00 0.00 C ATOM 10 C TYR A 2 -22.776 -10.071 -8.336 1.00 0.00 C ATOM 11 O TYR A 2 -22.094 -10.644 -7.484 1.00 0.00 O ATOM 12 CB TYR A 2 -23.233 -7.633 -8.743 1.00 0.00 C ATOM 13 CG TYR A 2 -21.835 -7.119 -8.435 1.00 0.00 C ATOM 14 CD1 TYR A 2 -20.702 -7.812 -8.849 1.00 0.00 C ATOM 15 CD2 TYR A 2 -21.653 -5.934 -7.733 1.00 0.00 C ATOM 16 CE1 TYR A 2 -19.437 -7.340 -8.572 1.00 0.00 C ATOM 17 CE2 TYR A 2 -20.390 -5.458 -7.450 1.00 0.00 C ATOM 18 CZ TYR A 2 -19.287 -6.162 -7.872 1.00 0.00 C ATOM 19 OH TYR A 2 -18.026 -5.691 -7.589 1.00 0.00 O ATOM 0 H TYR A 2 -22.652 -8.590 -6.146 1.00 0.00 H new ATOM 0 HA TYR A 2 -24.682 -9.130 -8.226 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -23.297 -7.850 -9.809 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -23.949 -6.838 -8.536 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -20.816 -8.736 -9.397 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -22.516 -5.375 -7.403 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -18.568 -7.890 -8.902 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -20.268 -4.537 -6.900 1.00 0.00 H new ATOM 0 HH TYR A 2 -18.095 -4.850 -7.091 1.00 0.00 H new ATOM 29 N ILE A 3 -22.797 -10.431 -9.611 1.00 0.00 N ATOM 30 CA ILE A 3 -21.997 -11.544 -10.105 1.00 0.00 C ATOM 31 C ILE A 3 -20.636 -11.048 -10.592 1.00 0.00 C ATOM 32 O ILE A 3 -20.544 -10.377 -11.619 1.00 0.00 O ATOM 33 CB ILE A 3 -22.704 -12.269 -11.267 1.00 0.00 C ATOM 34 CG1 ILE A 3 -24.116 -12.686 -10.856 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.899 -13.482 -11.713 1.00 0.00 C ATOM 36 CD1 ILE A 3 -24.152 -13.739 -9.773 1.00 0.00 C ATOM 0 H ILE A 3 -23.360 -9.968 -10.324 1.00 0.00 H new ATOM 0 HA ILE A 3 -21.865 -12.241 -9.278 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.777 -11.579 -12.108 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -24.659 -11.806 -10.511 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.643 -13.062 -11.733 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -22.415 -13.980 -12.534 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.912 -13.161 -12.046 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.792 -14.175 -10.878 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -25.188 -13.982 -9.536 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.639 -14.636 -10.120 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.655 -13.360 -8.880 1.00 0.00 H new ATOM 48 N PRO A 4 -19.557 -11.360 -9.854 1.00 0.00 N ATOM 49 CA PRO A 4 -18.200 -10.938 -10.217 1.00 0.00 C ATOM 50 C PRO A 4 -17.690 -11.636 -11.476 1.00 0.00 C ATOM 51 O PRO A 4 -18.354 -12.523 -12.024 1.00 0.00 O ATOM 52 CB PRO A 4 -17.358 -11.345 -9.002 1.00 0.00 C ATOM 53 CG PRO A 4 -18.125 -12.448 -8.354 1.00 0.00 C ATOM 54 CD PRO A 4 -19.576 -12.140 -8.599 1.00 0.00 C ATOM 0 HA PRO A 4 -18.156 -9.873 -10.444 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -16.365 -11.679 -9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.219 -10.507 -8.319 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.854 -13.414 -8.779 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.911 -12.498 -7.286 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -20.168 -13.050 -8.701 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -20.009 -11.569 -7.778 1.00 0.00 H new ATOM 62 N ARG A 5 -16.509 -11.235 -11.928 1.00 0.00 N ATOM 63 CA ARG A 5 -15.906 -11.825 -13.118 1.00 0.00 C ATOM 64 C ARG A 5 -15.393 -13.227 -12.809 1.00 0.00 C ATOM 65 O ARG A 5 -14.724 -13.438 -11.798 1.00 0.00 O ATOM 66 CB ARG A 5 -14.761 -10.945 -13.631 1.00 0.00 C ATOM 67 CG ARG A 5 -14.088 -11.469 -14.888 1.00 0.00 C ATOM 68 CD ARG A 5 -13.037 -10.491 -15.386 1.00 0.00 C ATOM 69 NE ARG A 5 -13.631 -9.234 -15.833 1.00 0.00 N ATOM 70 CZ ARG A 5 -12.928 -8.123 -16.045 1.00 0.00 C ATOM 71 NH1 ARG A 5 -11.622 -8.101 -15.812 1.00 0.00 N ATOM 72 NH2 ARG A 5 -13.533 -7.030 -16.475 1.00 0.00 N ATOM 0 H ARG A 5 -15.949 -10.504 -11.489 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.668 -11.892 -13.895 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.147 -9.945 -13.829 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.012 -10.848 -12.845 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.625 -12.434 -14.682 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.835 -11.633 -15.664 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.321 -10.291 -14.589 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.481 -10.943 -16.208 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.638 -9.205 -15.991 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.151 -8.938 -15.469 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.089 -7.247 -15.976 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.539 -7.037 -16.645 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.994 -6.179 -16.637 1.00 0.00 H new ATOM 86 N ALA A 6 -15.720 -14.179 -13.673 1.00 0.00 N ATOM 87 CA ALA A 6 -15.295 -15.560 -13.483 1.00 0.00 C ATOM 88 C ALA A 6 -13.974 -15.856 -14.186 1.00 0.00 C ATOM 89 O ALA A 6 -13.927 -15.949 -15.415 1.00 0.00 O ATOM 90 CB ALA A 6 -16.361 -16.520 -13.989 1.00 0.00 C ATOM 0 H ALA A 6 -16.278 -14.021 -14.512 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.149 -15.702 -12.412 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.027 -17.547 -13.839 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.288 -16.356 -13.440 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.533 -16.346 -15.051 1.00 0.00 H new ATOM 96 N PRO A 7 -12.890 -16.043 -13.416 1.00 0.00 N ATOM 97 CA PRO A 7 -11.577 -16.368 -13.965 1.00 0.00 C ATOM 98 C PRO A 7 -11.476 -17.863 -14.260 1.00 0.00 C ATOM 99 O PRO A 7 -10.644 -18.573 -13.692 1.00 0.00 O ATOM 100 CB PRO A 7 -10.624 -15.959 -12.843 1.00 0.00 C ATOM 101 CG PRO A 7 -11.406 -16.154 -11.586 1.00 0.00 C ATOM 102 CD PRO A 7 -12.866 -15.989 -11.940 1.00 0.00 C ATOM 0 HA PRO A 7 -11.362 -15.866 -14.908 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.723 -16.572 -12.847 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.305 -14.923 -12.953 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.221 -17.143 -11.167 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.108 -15.427 -10.831 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.474 -16.781 -11.503 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.261 -15.043 -11.570 1.00 0.00 H new ATOM 110 N ARG A 8 -12.348 -18.329 -15.142 1.00 0.00 N ATOM 111 CA ARG A 8 -12.406 -19.726 -15.522 1.00 0.00 C ATOM 112 C ARG A 8 -11.385 -20.042 -16.583 1.00 0.00 C ATOM 113 O ARG A 8 -11.690 -20.396 -17.727 1.00 0.00 O ATOM 114 CB ARG A 8 -13.797 -20.081 -15.979 1.00 0.00 C ATOM 115 CG ARG A 8 -14.354 -19.151 -17.047 1.00 0.00 C ATOM 116 CD ARG A 8 -15.835 -19.391 -17.298 1.00 0.00 C ATOM 117 NE ARG A 8 -16.331 -18.596 -18.420 1.00 0.00 N ATOM 118 CZ ARG A 8 -17.621 -18.465 -18.732 1.00 0.00 C ATOM 119 NH1 ARG A 8 -18.551 -19.048 -17.987 1.00 0.00 N ATOM 120 NH2 ARG A 8 -17.971 -17.743 -19.784 1.00 0.00 N ATOM 0 H ARG A 8 -13.037 -17.743 -15.614 1.00 0.00 H new ATOM 0 HA ARG A 8 -12.166 -20.333 -14.649 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.792 -21.100 -16.366 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.465 -20.070 -15.118 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.202 -18.116 -16.741 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.801 -19.294 -17.976 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -16.003 -20.449 -17.500 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.401 -19.144 -16.400 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.647 -18.111 -19.001 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -18.280 -19.599 -17.172 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -19.537 -18.945 -18.229 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -17.256 -17.290 -20.352 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -18.956 -17.640 -20.027 1.00 0.00 H new ATOM 134 N ASP A 9 -10.170 -19.915 -16.152 1.00 0.00 N ATOM 135 CA ASP A 9 -9.009 -20.179 -16.975 1.00 0.00 C ATOM 136 C ASP A 9 -8.135 -21.201 -16.269 1.00 0.00 C ATOM 137 O ASP A 9 -7.141 -20.858 -15.617 1.00 0.00 O ATOM 138 CB ASP A 9 -8.238 -18.899 -17.246 1.00 0.00 C ATOM 139 CG ASP A 9 -7.107 -19.102 -18.227 1.00 0.00 C ATOM 140 OD1 ASP A 9 -7.364 -19.617 -19.330 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.963 -18.732 -17.900 1.00 0.00 O ATOM 0 H ASP A 9 -9.942 -19.620 -15.203 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.326 -20.576 -17.939 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.920 -18.143 -17.634 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.837 -18.515 -16.308 1.00 0.00 H new ATOM 146 N GLY A 10 -8.549 -22.457 -16.350 1.00 0.00 N ATOM 147 CA GLY A 10 -7.836 -23.524 -15.672 1.00 0.00 C ATOM 148 C GLY A 10 -8.468 -23.822 -14.325 1.00 0.00 C ATOM 149 O GLY A 10 -8.002 -24.679 -13.576 1.00 0.00 O ATOM 0 H GLY A 10 -9.370 -22.759 -16.875 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.844 -24.422 -16.289 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.793 -23.240 -15.535 1.00 0.00 H new ATOM 153 N GLN A 11 -9.544 -23.096 -14.034 1.00 0.00 N ATOM 154 CA GLN A 11 -10.289 -23.229 -12.811 1.00 0.00 C ATOM 155 C GLN A 11 -11.767 -23.205 -13.156 1.00 0.00 C ATOM 156 O GLN A 11 -12.343 -22.143 -13.392 1.00 0.00 O ATOM 157 CB GLN A 11 -9.961 -22.076 -11.877 1.00 0.00 C ATOM 158 CG GLN A 11 -8.484 -21.947 -11.555 1.00 0.00 C ATOM 159 CD GLN A 11 -8.143 -20.627 -10.894 1.00 0.00 C ATOM 160 OE1 GLN A 11 -7.005 -20.408 -10.487 1.00 0.00 O ATOM 161 NE2 GLN A 11 -9.120 -19.734 -10.795 1.00 0.00 N ATOM 0 H GLN A 11 -9.921 -22.387 -14.663 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.031 -24.163 -12.312 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.307 -21.146 -12.328 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.516 -22.205 -10.948 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.187 -22.765 -10.899 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.906 -22.049 -12.473 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.052 -19.956 -11.146 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.939 -18.826 -10.368 1.00 0.00 H new ATOM 170 N ALA A 12 -12.358 -24.377 -13.211 1.00 0.00 N ATOM 171 CA ALA A 12 -13.766 -24.518 -13.547 1.00 0.00 C ATOM 172 C ALA A 12 -14.627 -23.974 -12.425 1.00 0.00 C ATOM 173 O ALA A 12 -14.756 -24.613 -11.389 1.00 0.00 O ATOM 174 CB ALA A 12 -14.098 -25.981 -13.800 1.00 0.00 C ATOM 0 H ALA A 12 -11.882 -25.260 -13.026 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.971 -23.949 -14.454 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.154 -26.076 -14.051 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.494 -26.353 -14.627 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.884 -26.563 -12.904 1.00 0.00 H new ATOM 180 N TYR A 13 -15.205 -22.796 -12.612 1.00 0.00 N ATOM 181 CA TYR A 13 -16.031 -22.209 -11.573 1.00 0.00 C ATOM 182 C TYR A 13 -17.508 -22.501 -11.773 1.00 0.00 C ATOM 183 O TYR A 13 -18.061 -22.287 -12.853 1.00 0.00 O ATOM 184 CB TYR A 13 -15.812 -20.700 -11.435 1.00 0.00 C ATOM 185 CG TYR A 13 -14.564 -20.322 -10.672 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.626 -21.265 -10.283 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.341 -19.006 -10.334 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.500 -20.893 -9.573 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.226 -18.625 -9.632 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.306 -19.568 -9.252 1.00 0.00 C ATOM 191 OH TYR A 13 -11.191 -19.176 -8.552 1.00 0.00 O ATOM 0 H TYR A 13 -15.118 -22.237 -13.461 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.712 -22.685 -10.646 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.763 -20.259 -12.431 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.676 -20.263 -10.935 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.777 -22.304 -10.538 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.061 -18.256 -10.628 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.777 -21.637 -9.272 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.073 -17.586 -9.379 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.216 -18.206 -8.414 1.00 0.00 H new ATOM 201 N VAL A 14 -18.134 -22.972 -10.706 1.00 0.00 N ATOM 202 CA VAL A 14 -19.547 -23.280 -10.706 1.00 0.00 C ATOM 203 C VAL A 14 -20.310 -22.113 -10.103 1.00 0.00 C ATOM 204 O VAL A 14 -19.736 -21.281 -9.398 1.00 0.00 O ATOM 205 CB VAL A 14 -19.840 -24.581 -9.920 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.367 -24.465 -8.483 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.315 -24.957 -9.966 1.00 0.00 C ATOM 0 H VAL A 14 -17.671 -23.150 -9.815 1.00 0.00 H new ATOM 0 HA VAL A 14 -19.871 -23.440 -11.734 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.282 -25.380 -10.408 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.585 -25.392 -7.952 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.293 -24.281 -8.467 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.884 -23.638 -7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.474 -25.876 -9.402 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.909 -24.155 -9.528 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.619 -25.110 -11.001 1.00 0.00 H new ATOM 217 N ARG A 15 -21.595 -22.063 -10.384 1.00 0.00 N ATOM 218 CA ARG A 15 -22.445 -20.997 -9.872 1.00 0.00 C ATOM 219 C ARG A 15 -22.849 -21.270 -8.434 1.00 0.00 C ATOM 220 O ARG A 15 -23.358 -22.345 -8.118 1.00 0.00 O ATOM 221 CB ARG A 15 -23.704 -20.822 -10.738 1.00 0.00 C ATOM 222 CG ARG A 15 -24.390 -22.129 -11.103 1.00 0.00 C ATOM 223 CD ARG A 15 -25.898 -21.960 -11.178 1.00 0.00 C ATOM 224 NE ARG A 15 -26.300 -20.898 -12.090 1.00 0.00 N ATOM 225 CZ ARG A 15 -27.510 -20.349 -12.079 1.00 0.00 C ATOM 226 NH1 ARG A 15 -28.389 -20.686 -11.143 1.00 0.00 N ATOM 227 NH2 ARG A 15 -27.818 -19.431 -12.973 1.00 0.00 N ATOM 0 H ARG A 15 -22.079 -22.747 -10.965 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.866 -20.074 -9.910 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.413 -20.188 -10.206 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.432 -20.298 -11.654 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -24.014 -22.484 -12.062 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -24.144 -22.890 -10.363 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -26.349 -22.899 -11.499 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -26.285 -21.744 -10.182 1.00 0.00 H new ATOM 0 HE ARG A 15 -25.620 -20.559 -12.770 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -28.137 -21.369 -10.429 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -29.317 -20.262 -11.138 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.129 -19.145 -13.669 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -28.745 -19.006 -12.969 1.00 0.00 H new ATOM 241 N LYS A 16 -22.639 -20.290 -7.566 1.00 0.00 N ATOM 242 CA LYS A 16 -23.017 -20.426 -6.169 1.00 0.00 C ATOM 243 C LYS A 16 -23.961 -19.285 -5.799 1.00 0.00 C ATOM 244 O LYS A 16 -23.838 -18.665 -4.737 1.00 0.00 O ATOM 245 CB LYS A 16 -21.786 -20.467 -5.248 1.00 0.00 C ATOM 246 CG LYS A 16 -22.107 -20.935 -3.831 1.00 0.00 C ATOM 247 CD LYS A 16 -20.853 -21.274 -3.046 1.00 0.00 C ATOM 248 CE LYS A 16 -20.193 -22.546 -3.562 1.00 0.00 C ATOM 249 NZ LYS A 16 -21.143 -23.695 -3.610 1.00 0.00 N ATOM 0 H LYS A 16 -22.210 -19.396 -7.805 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.533 -21.376 -6.029 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.038 -21.131 -5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.341 -19.473 -5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -22.662 -20.156 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -22.754 -21.811 -3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -20.148 -20.446 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.105 -21.396 -1.993 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -19.792 -22.366 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -19.349 -22.801 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -20.609 -24.583 -3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -21.706 -23.717 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -21.777 -23.587 -4.427 1.00 0.00 H new ATOM 263 N ASP A 17 -24.905 -19.026 -6.715 1.00 0.00 N ATOM 264 CA ASP A 17 -25.930 -17.973 -6.559 1.00 0.00 C ATOM 265 C ASP A 17 -25.366 -16.574 -6.557 1.00 0.00 C ATOM 266 O ASP A 17 -26.082 -15.589 -6.358 1.00 0.00 O ATOM 267 CB ASP A 17 -26.705 -18.189 -5.285 1.00 0.00 C ATOM 268 CG ASP A 17 -27.997 -18.942 -5.506 1.00 0.00 C ATOM 269 OD1 ASP A 17 -28.921 -18.373 -6.122 1.00 0.00 O ATOM 270 OD2 ASP A 17 -28.076 -20.111 -5.087 1.00 0.00 O ATOM 0 H ASP A 17 -24.983 -19.542 -7.592 1.00 0.00 H new ATOM 0 HA ASP A 17 -26.580 -18.057 -7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -26.085 -18.740 -4.577 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -26.926 -17.223 -4.831 1.00 0.00 H new ATOM 275 N GLY A 18 -24.101 -16.507 -6.769 1.00 0.00 N ATOM 276 CA GLY A 18 -23.412 -15.251 -6.792 1.00 0.00 C ATOM 277 C GLY A 18 -21.919 -15.399 -6.626 1.00 0.00 C ATOM 278 O GLY A 18 -21.161 -14.500 -6.990 1.00 0.00 O ATOM 0 H GLY A 18 -23.506 -17.319 -6.933 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.620 -14.745 -7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.800 -14.614 -5.997 1.00 0.00 H new ATOM 282 N GLU A 19 -21.492 -16.520 -6.066 1.00 0.00 N ATOM 283 CA GLU A 19 -20.071 -16.757 -5.847 1.00 0.00 C ATOM 284 C GLU A 19 -19.485 -17.697 -6.888 1.00 0.00 C ATOM 285 O GLU A 19 -20.137 -18.650 -7.317 1.00 0.00 O ATOM 286 CB GLU A 19 -19.835 -17.339 -4.453 1.00 0.00 C ATOM 287 CG GLU A 19 -20.414 -16.488 -3.345 1.00 0.00 C ATOM 288 CD GLU A 19 -19.964 -16.939 -1.978 1.00 0.00 C ATOM 289 OE1 GLU A 19 -20.279 -18.082 -1.592 1.00 0.00 O ATOM 290 OE2 GLU A 19 -19.283 -16.151 -1.291 1.00 0.00 O ATOM 0 H GLU A 19 -22.103 -17.276 -5.756 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.569 -15.793 -5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.274 -18.336 -4.404 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.763 -17.454 -4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.120 -15.449 -3.497 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -21.502 -16.522 -3.396 1.00 0.00 H new ATOM 297 N TRP A 20 -18.239 -17.434 -7.255 1.00 0.00 N ATOM 298 CA TRP A 20 -17.527 -18.271 -8.213 1.00 0.00 C ATOM 299 C TRP A 20 -16.625 -19.232 -7.464 1.00 0.00 C ATOM 300 O TRP A 20 -15.910 -18.844 -6.542 1.00 0.00 O ATOM 301 CB TRP A 20 -16.745 -17.424 -9.214 1.00 0.00 C ATOM 302 CG TRP A 20 -17.612 -16.856 -10.283 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.755 -15.545 -10.636 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.446 -17.607 -11.159 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.647 -15.441 -11.681 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.084 -16.700 -12.019 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.713 -18.968 -11.290 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -19.973 -17.120 -13.006 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.585 -19.387 -12.263 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.213 -18.468 -13.111 1.00 0.00 C ATOM 0 H TRP A 20 -17.697 -16.645 -6.903 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.249 -18.848 -8.791 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.246 -16.611 -8.686 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.965 -18.034 -9.670 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -17.246 -14.716 -10.167 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.936 -14.572 -12.130 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.240 -19.684 -10.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.455 -16.412 -13.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.790 -20.441 -12.376 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -20.900 -18.826 -13.863 1.00 0.00 H new ATOM 321 N VAL A 21 -16.745 -20.508 -7.802 1.00 0.00 N ATOM 322 CA VAL A 21 -16.027 -21.559 -7.089 1.00 0.00 C ATOM 323 C VAL A 21 -15.421 -22.607 -8.005 1.00 0.00 C ATOM 324 O VAL A 21 -16.076 -23.075 -8.923 1.00 0.00 O ATOM 325 CB VAL A 21 -17.031 -22.279 -6.187 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.567 -22.301 -4.751 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.392 -21.624 -6.313 1.00 0.00 C ATOM 0 H VAL A 21 -17.333 -20.842 -8.566 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.214 -21.081 -6.544 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.108 -23.316 -6.512 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.304 -22.820 -4.138 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.611 -22.820 -4.686 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -16.451 -21.279 -4.391 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.105 -22.139 -5.669 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.322 -20.579 -6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.730 -21.682 -7.348 1.00 0.00 H new ATOM 337 N LEU A 22 -14.195 -23.026 -7.718 1.00 0.00 N ATOM 338 CA LEU A 22 -13.558 -24.059 -8.498 1.00 0.00 C ATOM 339 C LEU A 22 -14.237 -25.371 -8.132 1.00 0.00 C ATOM 340 O LEU A 22 -14.445 -25.635 -6.952 1.00 0.00 O ATOM 341 CB LEU A 22 -12.068 -24.073 -8.183 1.00 0.00 C ATOM 342 CG LEU A 22 -11.139 -24.298 -9.377 1.00 0.00 C ATOM 343 CD1 LEU A 22 -9.727 -24.599 -8.920 1.00 0.00 C ATOM 344 CD2 LEU A 22 -11.653 -25.414 -10.251 1.00 0.00 C ATOM 0 H LEU A 22 -13.630 -22.662 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.656 -23.891 -9.570 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.805 -23.124 -7.716 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -11.879 -24.854 -7.447 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.121 -23.378 -9.961 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.088 -24.755 -9.790 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.347 -23.761 -8.336 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.728 -25.499 -8.305 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.977 -25.557 -11.094 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.708 -26.335 -9.670 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.646 -25.158 -10.621 1.00 0.00 H new ATOM 356 N LEU A 23 -14.657 -26.151 -9.120 1.00 0.00 N ATOM 357 CA LEU A 23 -15.404 -27.363 -8.827 1.00 0.00 C ATOM 358 C LEU A 23 -14.679 -28.642 -9.216 1.00 0.00 C ATOM 359 O LEU A 23 -14.966 -29.697 -8.667 1.00 0.00 O ATOM 360 CB LEU A 23 -16.732 -27.291 -9.560 1.00 0.00 C ATOM 361 CG LEU A 23 -16.696 -27.799 -10.996 1.00 0.00 C ATOM 362 CD1 LEU A 23 -17.169 -29.238 -11.072 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.518 -26.909 -11.904 1.00 0.00 C ATOM 0 H LEU A 23 -14.497 -25.970 -10.111 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.538 -27.409 -7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.470 -27.868 -9.003 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.074 -26.256 -9.564 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.662 -27.767 -11.340 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.134 -29.578 -12.107 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.521 -29.867 -10.461 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.192 -29.305 -10.702 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -17.477 -27.292 -12.924 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.553 -26.897 -11.562 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.117 -25.896 -11.881 1.00 0.00 H new ATOM 375 N SER A 24 -13.795 -28.541 -10.202 1.00 0.00 N ATOM 376 CA SER A 24 -13.048 -29.704 -10.719 1.00 0.00 C ATOM 377 C SER A 24 -12.600 -30.638 -9.612 1.00 0.00 C ATOM 378 O SER A 24 -12.768 -31.857 -9.681 1.00 0.00 O ATOM 379 CB SER A 24 -11.815 -29.249 -11.492 1.00 0.00 C ATOM 380 OG SER A 24 -11.026 -28.351 -10.730 1.00 0.00 O ATOM 0 H SER A 24 -13.570 -27.662 -10.669 1.00 0.00 H new ATOM 0 HA SER A 24 -13.732 -30.242 -11.375 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.216 -30.117 -11.768 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.123 -28.767 -12.420 1.00 0.00 H new ATOM 0 HG SER A 24 -10.243 -28.079 -11.253 1.00 0.00 H new ATOM 386 N THR A 25 -12.006 -30.035 -8.612 1.00 0.00 N ATOM 387 CA THR A 25 -11.483 -30.747 -7.463 1.00 0.00 C ATOM 388 C THR A 25 -12.566 -31.551 -6.733 1.00 0.00 C ATOM 389 O THR A 25 -12.315 -32.652 -6.245 1.00 0.00 O ATOM 390 CB THR A 25 -10.829 -29.742 -6.522 1.00 0.00 C ATOM 391 OG1 THR A 25 -10.178 -30.390 -5.445 1.00 0.00 O ATOM 392 CG2 THR A 25 -11.793 -28.718 -5.954 1.00 0.00 C ATOM 0 H THR A 25 -11.869 -29.025 -8.569 1.00 0.00 H new ATOM 0 HA THR A 25 -10.746 -31.471 -7.810 1.00 0.00 H new ATOM 0 HB THR A 25 -10.105 -29.213 -7.142 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.767 -29.720 -4.860 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.254 -28.038 -5.294 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.244 -28.152 -6.769 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.574 -29.227 -5.390 1.00 0.00 H new ATOM 400 N PHE A 26 -13.755 -30.979 -6.663 1.00 0.00 N ATOM 401 CA PHE A 26 -14.902 -31.604 -5.991 1.00 0.00 C ATOM 402 C PHE A 26 -15.249 -32.950 -6.615 1.00 0.00 C ATOM 403 O PHE A 26 -15.300 -33.973 -5.928 1.00 0.00 O ATOM 404 CB PHE A 26 -16.139 -30.700 -6.085 1.00 0.00 C ATOM 405 CG PHE A 26 -15.969 -29.330 -5.496 1.00 0.00 C ATOM 406 CD1 PHE A 26 -14.923 -29.044 -4.638 1.00 0.00 C ATOM 407 CD2 PHE A 26 -16.874 -28.332 -5.802 1.00 0.00 C ATOM 408 CE1 PHE A 26 -14.782 -27.783 -4.095 1.00 0.00 C ATOM 409 CE2 PHE A 26 -16.742 -27.070 -5.263 1.00 0.00 C ATOM 410 CZ PHE A 26 -15.694 -26.792 -4.407 1.00 0.00 C ATOM 0 H PHE A 26 -13.962 -30.066 -7.068 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.618 -31.751 -4.949 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.416 -30.596 -7.134 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -16.971 -31.194 -5.583 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.209 -29.815 -4.390 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.695 -28.543 -6.472 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.960 -27.571 -3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -17.457 -26.299 -5.510 1.00 0.00 H new ATOM 0 HZ PHE A 26 -15.588 -25.804 -3.983 1.00 0.00 H new ATOM 420 N LEU A 27 -15.520 -32.928 -7.913 1.00 0.00 N ATOM 421 CA LEU A 27 -15.899 -34.130 -8.641 1.00 0.00 C ATOM 422 C LEU A 27 -15.456 -34.019 -10.097 1.00 0.00 C ATOM 423 O LEU A 27 -14.530 -34.752 -10.490 1.00 0.00 O ATOM 424 CB LEU A 27 -17.420 -34.307 -8.555 1.00 0.00 C ATOM 425 CG LEU A 27 -17.959 -35.713 -8.847 1.00 0.00 C ATOM 426 CD1 LEU A 27 -19.388 -35.840 -8.346 1.00 0.00 C ATOM 427 CD2 LEU A 27 -17.924 -36.024 -10.331 1.00 0.00 C ATOM 428 OXT LEU A 27 -16.037 -33.195 -10.831 1.00 0.00 O ATOM 0 H LEU A 27 -15.484 -32.085 -8.486 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.410 -34.998 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.742 -34.018 -7.554 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.885 -33.611 -9.253 1.00 0.00 H new ATOM 0 HG LEU A 27 -17.318 -36.425 -8.327 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -19.760 -36.842 -8.559 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -19.414 -35.664 -7.271 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -20.017 -35.105 -8.849 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.313 -37.028 -10.502 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -18.537 -35.301 -10.869 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.897 -35.967 -10.691 1.00 0.00 H new TER 440 LEU A 27