USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 1 SER N :NH3+ -145:sc= 0.038 (180deg=0) USER MOD Single : A 1 SER OG : rot 33:sc= 0.228 USER MOD Single : A 3 GLN : amide:sc= -1.31 K(o=-1.3,f=-7.7!) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.724 X(o=-0.72,f=-0.28) USER MOD Single : A 22 THR OG1 : rot -64:sc= 0.582 USER MOD Single : A 23 THR OG1 : rot -55:sc= 0.599 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00975 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.378 3.321 -0.244 1.00 0.00 N ATOM 2 CA SER A 1 -19.129 3.510 -1.697 1.00 0.00 C ATOM 3 C SER A 1 -18.354 2.333 -2.280 1.00 0.00 C ATOM 4 O SER A 1 -17.291 1.967 -1.778 1.00 0.00 O ATOM 5 CB SER A 1 -18.346 4.808 -1.894 1.00 0.00 C ATOM 6 OG SER A 1 -17.168 4.819 -1.106 1.00 0.00 O ATOM 0 H1 SER A 1 -20.306 3.720 0.004 1.00 0.00 H new ATOM 0 H2 SER A 1 -19.366 2.306 -0.019 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.636 3.805 0.301 1.00 0.00 H new ATOM 0 HA SER A 1 -20.084 3.566 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.084 4.922 -2.946 1.00 0.00 H new ATOM 0 HB3 SER A 1 -18.973 5.659 -1.627 1.00 0.00 H new ATOM 0 HG SER A 1 -16.822 3.906 -1.023 1.00 0.00 H new ATOM 14 N VAL A 2 -18.891 1.744 -3.344 1.00 0.00 N ATOM 15 CA VAL A 2 -18.249 0.609 -3.996 1.00 0.00 C ATOM 16 C VAL A 2 -17.141 1.071 -4.938 1.00 0.00 C ATOM 17 O VAL A 2 -17.130 2.218 -5.384 1.00 0.00 O ATOM 18 CB VAL A 2 -19.269 -0.234 -4.786 1.00 0.00 C ATOM 19 CG1 VAL A 2 -19.915 0.595 -5.886 1.00 0.00 C ATOM 20 CG2 VAL A 2 -18.607 -1.476 -5.361 1.00 0.00 C ATOM 0 H VAL A 2 -19.770 2.035 -3.773 1.00 0.00 H new ATOM 0 HA VAL A 2 -17.815 -0.007 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.053 -0.554 -4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.632 -0.019 -6.431 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.430 1.448 -5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.147 0.951 -6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.344 -2.058 -5.915 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -17.799 -1.181 -6.031 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -18.202 -2.081 -4.550 1.00 0.00 H new ATOM 30 N GLN A 3 -16.212 0.168 -5.237 1.00 0.00 N ATOM 31 CA GLN A 3 -15.100 0.482 -6.127 1.00 0.00 C ATOM 32 C GLN A 3 -14.624 -0.768 -6.861 1.00 0.00 C ATOM 33 O GLN A 3 -15.027 -1.884 -6.534 1.00 0.00 O ATOM 34 CB GLN A 3 -13.945 1.099 -5.334 1.00 0.00 C ATOM 35 CG GLN A 3 -13.714 2.571 -5.642 1.00 0.00 C ATOM 36 CD GLN A 3 -12.912 2.781 -6.911 1.00 0.00 C ATOM 37 OE1 GLN A 3 -11.929 2.083 -7.160 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.327 3.748 -7.721 1.00 0.00 N ATOM 0 H GLN A 3 -16.207 -0.786 -4.876 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.447 1.204 -6.866 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.145 0.986 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.031 0.544 -5.547 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.676 3.074 -5.737 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -13.192 3.036 -4.806 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -14.147 4.302 -7.475 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.826 3.936 -8.589 1.00 0.00 H new ATOM 47 N ILE A 4 -13.765 -0.571 -7.856 1.00 0.00 N ATOM 48 CA ILE A 4 -13.234 -1.682 -8.636 1.00 0.00 C ATOM 49 C ILE A 4 -11.732 -1.531 -8.857 1.00 0.00 C ATOM 50 O ILE A 4 -11.198 -1.958 -9.881 1.00 0.00 O ATOM 51 CB ILE A 4 -13.933 -1.796 -10.005 1.00 0.00 C ATOM 52 CG1 ILE A 4 -15.449 -1.660 -9.842 1.00 0.00 C ATOM 53 CG2 ILE A 4 -13.582 -3.117 -10.675 1.00 0.00 C ATOM 54 CD1 ILE A 4 -16.183 -1.478 -11.154 1.00 0.00 C ATOM 0 H ILE A 4 -13.422 0.347 -8.141 1.00 0.00 H new ATOM 0 HA ILE A 4 -13.426 -2.589 -8.062 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.581 -0.985 -10.643 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.834 -2.548 -9.340 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.662 -0.810 -9.194 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.084 -3.180 -11.640 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.504 -3.175 -10.823 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.906 -3.943 -10.042 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -17.252 -1.388 -10.963 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -15.826 -0.575 -11.649 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.000 -2.340 -11.796 1.00 0.00 H new ATOM 66 N LEU A 5 -11.056 -0.921 -7.888 1.00 0.00 N ATOM 67 CA LEU A 5 -9.617 -0.713 -7.975 1.00 0.00 C ATOM 68 C LEU A 5 -8.861 -1.840 -7.279 1.00 0.00 C ATOM 69 O LEU A 5 -7.762 -2.212 -7.692 1.00 0.00 O ATOM 70 CB LEU A 5 -9.236 0.632 -7.353 1.00 0.00 C ATOM 71 CG LEU A 5 -9.286 1.825 -8.309 1.00 0.00 C ATOM 72 CD1 LEU A 5 -8.928 3.109 -7.578 1.00 0.00 C ATOM 73 CD2 LEU A 5 -8.349 1.602 -9.487 1.00 0.00 C ATOM 0 H LEU A 5 -11.483 -0.563 -7.034 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.339 -0.710 -9.029 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.904 0.830 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.228 0.554 -6.946 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.303 1.919 -8.690 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.969 3.947 -8.274 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.637 3.276 -6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.921 3.026 -7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.397 2.460 -10.157 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.329 1.482 -9.123 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.649 0.703 -10.026 1.00 0.00 H new ATOM 85 N ARG A 6 -9.459 -2.382 -6.223 1.00 0.00 N ATOM 86 CA ARG A 6 -8.845 -3.468 -5.469 1.00 0.00 C ATOM 87 C ARG A 6 -7.479 -3.054 -4.927 1.00 0.00 C ATOM 88 O ARG A 6 -6.486 -3.050 -5.654 1.00 0.00 O ATOM 89 CB ARG A 6 -8.702 -4.709 -6.353 1.00 0.00 C ATOM 90 CG ARG A 6 -8.042 -5.887 -5.652 1.00 0.00 C ATOM 91 CD ARG A 6 -6.590 -6.047 -6.078 1.00 0.00 C ATOM 92 NE ARG A 6 -6.427 -7.104 -7.074 1.00 0.00 N ATOM 93 CZ ARG A 6 -6.542 -8.403 -6.802 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.820 -8.809 -5.570 1.00 0.00 N ATOM 95 NH2 ARG A 6 -6.377 -9.297 -7.767 1.00 0.00 N ATOM 0 H ARG A 6 -10.369 -2.086 -5.870 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.492 -3.702 -4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.689 -5.012 -6.701 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.118 -4.450 -7.236 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.092 -5.744 -4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.591 -6.801 -5.878 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.226 -5.104 -6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.978 -6.274 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.213 -6.831 -8.033 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.947 -8.125 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.907 -9.805 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.162 -8.990 -8.716 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.465 -10.292 -7.561 1.00 0.00 H new ATOM 109 N CYS A 7 -7.440 -2.707 -3.645 1.00 0.00 N ATOM 110 CA CYS A 7 -6.198 -2.291 -3.004 1.00 0.00 C ATOM 111 C CYS A 7 -6.090 -2.876 -1.597 1.00 0.00 C ATOM 112 O CYS A 7 -6.118 -2.147 -0.606 1.00 0.00 O ATOM 113 CB CYS A 7 -6.116 -0.764 -2.945 1.00 0.00 C ATOM 114 SG CYS A 7 -5.350 -0.003 -4.413 1.00 0.00 S ATOM 0 H CYS A 7 -8.254 -2.706 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.366 -2.668 -3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.122 -0.361 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.548 -0.475 -2.061 1.00 0.00 H new ATOM 119 N PRO A 8 -5.968 -4.212 -1.493 1.00 0.00 N ATOM 120 CA PRO A 8 -5.859 -4.899 -0.202 1.00 0.00 C ATOM 121 C PRO A 8 -4.708 -4.366 0.646 1.00 0.00 C ATOM 122 O PRO A 8 -4.144 -3.311 0.353 1.00 0.00 O ATOM 123 CB PRO A 8 -5.601 -6.358 -0.590 1.00 0.00 C ATOM 124 CG PRO A 8 -6.148 -6.489 -1.970 1.00 0.00 C ATOM 125 CD PRO A 8 -5.930 -5.155 -2.626 1.00 0.00 C ATOM 0 HA PRO A 8 -6.752 -4.757 0.406 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.537 -6.592 -0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.096 -7.043 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.640 -7.282 -2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.207 -6.745 -1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.975 -5.116 -3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.706 -4.935 -3.359 1.00 0.00 H new ATOM 133 N ASP A 9 -4.365 -5.102 1.698 1.00 0.00 N ATOM 134 CA ASP A 9 -3.282 -4.705 2.592 1.00 0.00 C ATOM 135 C ASP A 9 -1.983 -4.494 1.817 1.00 0.00 C ATOM 136 O ASP A 9 -1.589 -5.332 1.008 1.00 0.00 O ATOM 137 CB ASP A 9 -3.075 -5.762 3.678 1.00 0.00 C ATOM 138 CG ASP A 9 -3.899 -5.485 4.919 1.00 0.00 C ATOM 139 OD1 ASP A 9 -3.595 -4.502 5.626 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.849 -6.252 5.185 1.00 0.00 O ATOM 0 H ASP A 9 -4.822 -5.978 1.953 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.561 -3.761 3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.339 -6.743 3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.019 -5.800 3.947 1.00 0.00 H new ATOM 145 N GLY A 10 -1.327 -3.367 2.073 1.00 0.00 N ATOM 146 CA GLY A 10 -0.081 -3.064 1.392 1.00 0.00 C ATOM 147 C GLY A 10 -0.229 -1.933 0.393 1.00 0.00 C ATOM 148 O GLY A 10 0.724 -1.202 0.128 1.00 0.00 O ATOM 0 H GLY A 10 -1.635 -2.659 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.677 -2.798 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.275 -3.956 0.877 1.00 0.00 H new ATOM 152 N MET A 11 -1.428 -1.792 -0.161 1.00 0.00 N ATOM 153 CA MET A 11 -1.700 -0.742 -1.137 1.00 0.00 C ATOM 154 C MET A 11 -2.792 0.196 -0.633 1.00 0.00 C ATOM 155 O MET A 11 -3.957 -0.192 -0.526 1.00 0.00 O ATOM 156 CB MET A 11 -2.117 -1.356 -2.475 1.00 0.00 C ATOM 157 CG MET A 11 -1.024 -2.185 -3.129 1.00 0.00 C ATOM 158 SD MET A 11 -1.668 -3.342 -4.352 1.00 0.00 S ATOM 159 CE MET A 11 -2.156 -2.219 -5.659 1.00 0.00 C ATOM 0 H MET A 11 -2.227 -2.391 0.048 1.00 0.00 H new ATOM 0 HA MET A 11 -0.786 -0.165 -1.279 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.994 -1.984 -2.320 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.413 -0.558 -3.156 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.306 -1.519 -3.607 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.484 -2.738 -2.361 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.575 -2.787 -6.489 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.905 -1.524 -5.280 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.285 -1.661 -6.004 1.00 0.00 H new ATOM 169 N GLN A 12 -2.410 1.430 -0.325 1.00 0.00 N ATOM 170 CA GLN A 12 -3.357 2.422 0.169 1.00 0.00 C ATOM 171 C GLN A 12 -3.508 3.572 -0.821 1.00 0.00 C ATOM 172 O GLN A 12 -2.547 3.968 -1.480 1.00 0.00 O ATOM 173 CB GLN A 12 -2.904 2.959 1.527 1.00 0.00 C ATOM 174 CG GLN A 12 -3.452 2.169 2.706 1.00 0.00 C ATOM 175 CD GLN A 12 -2.377 1.797 3.709 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.883 0.670 3.717 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.012 2.745 4.564 1.00 0.00 N ATOM 0 H GLN A 12 -1.451 1.767 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.326 1.936 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.815 2.949 1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.217 3.999 1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.222 2.756 3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.931 1.261 2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.448 3.666 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.295 2.552 5.264 1.00 0.00 H new ATOM 186 N MET A 13 -4.721 4.107 -0.919 1.00 0.00 N ATOM 187 CA MET A 13 -4.999 5.213 -1.828 1.00 0.00 C ATOM 188 C MET A 13 -4.560 6.540 -1.220 1.00 0.00 C ATOM 189 O MET A 13 -4.642 6.736 -0.007 1.00 0.00 O ATOM 190 CB MET A 13 -6.491 5.262 -2.165 1.00 0.00 C ATOM 191 CG MET A 13 -7.391 5.228 -0.940 1.00 0.00 C ATOM 192 SD MET A 13 -8.898 6.192 -1.161 1.00 0.00 S ATOM 193 CE MET A 13 -9.116 6.862 0.487 1.00 0.00 C ATOM 0 H MET A 13 -5.527 3.792 -0.380 1.00 0.00 H new ATOM 0 HA MET A 13 -4.432 5.048 -2.744 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.698 6.169 -2.733 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.737 4.419 -2.811 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.655 4.194 -0.716 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.842 5.611 -0.080 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.011 7.484 0.512 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.222 6.045 1.201 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.248 7.465 0.752 1.00 0.00 H new ATOM 203 N LEU A 14 -4.094 7.451 -2.069 1.00 0.00 N ATOM 204 CA LEU A 14 -3.642 8.760 -1.613 1.00 0.00 C ATOM 205 C LEU A 14 -4.665 9.839 -1.956 1.00 0.00 C ATOM 206 O LEU A 14 -5.719 9.552 -2.524 1.00 0.00 O ATOM 207 CB LEU A 14 -2.289 9.105 -2.240 1.00 0.00 C ATOM 208 CG LEU A 14 -2.123 8.682 -3.701 1.00 0.00 C ATOM 209 CD1 LEU A 14 -1.229 9.663 -4.442 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.558 7.272 -3.785 1.00 0.00 C ATOM 0 H LEU A 14 -4.020 7.306 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.532 8.720 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.138 10.182 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.502 8.634 -1.650 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.104 8.688 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.122 9.346 -5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.675 10.657 -4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.248 9.690 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.446 6.987 -4.831 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.585 7.240 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.237 6.578 -3.290 1.00 0.00 H new ATOM 222 N ARG A 15 -4.347 11.082 -1.603 1.00 0.00 N ATOM 223 CA ARG A 15 -5.237 12.204 -1.872 1.00 0.00 C ATOM 224 C ARG A 15 -5.487 12.359 -3.368 1.00 0.00 C ATOM 225 O ARG A 15 -6.585 12.722 -3.790 1.00 0.00 O ATOM 226 CB ARG A 15 -4.646 13.497 -1.306 1.00 0.00 C ATOM 227 CG ARG A 15 -4.429 13.461 0.198 1.00 0.00 C ATOM 228 CD ARG A 15 -3.018 13.019 0.549 1.00 0.00 C ATOM 229 NE ARG A 15 -2.351 13.970 1.434 1.00 0.00 N ATOM 230 CZ ARG A 15 -1.806 15.112 1.019 1.00 0.00 C ATOM 231 NH1 ARG A 15 -1.846 15.446 -0.265 1.00 0.00 N ATOM 232 NH2 ARG A 15 -1.220 15.922 1.890 1.00 0.00 N ATOM 0 H ARG A 15 -3.480 11.336 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.190 12.002 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.694 13.697 -1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.310 14.327 -1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.616 14.450 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.148 12.780 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.053 12.041 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.436 12.905 -0.365 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.300 13.747 2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.296 14.827 -0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.427 16.322 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.187 15.670 2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.803 16.797 1.572 1.00 0.00 H new ATOM 246 N SER A 16 -4.461 12.081 -4.165 1.00 0.00 N ATOM 247 CA SER A 16 -4.569 12.188 -5.615 1.00 0.00 C ATOM 248 C SER A 16 -5.544 11.153 -6.168 1.00 0.00 C ATOM 249 O SER A 16 -6.194 11.382 -7.188 1.00 0.00 O ATOM 250 CB SER A 16 -3.197 12.010 -6.264 1.00 0.00 C ATOM 251 OG SER A 16 -2.551 13.259 -6.445 1.00 0.00 O ATOM 0 H SER A 16 -3.545 11.780 -3.831 1.00 0.00 H new ATOM 0 HA SER A 16 -4.950 13.181 -5.852 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.578 11.364 -5.641 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.309 11.512 -7.227 1.00 0.00 H new ATOM 0 HG SER A 16 -1.675 13.117 -6.860 1.00 0.00 H new ATOM 257 N GLY A 17 -5.640 10.014 -5.489 1.00 0.00 N ATOM 258 CA GLY A 17 -6.538 8.961 -5.929 1.00 0.00 C ATOM 259 C GLY A 17 -5.811 7.662 -6.211 1.00 0.00 C ATOM 260 O GLY A 17 -6.366 6.578 -6.028 1.00 0.00 O ATOM 0 H GLY A 17 -5.112 9.801 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.296 8.791 -5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.060 9.285 -6.829 1.00 0.00 H new ATOM 264 N GLN A 18 -4.564 7.769 -6.661 1.00 0.00 N ATOM 265 CA GLN A 18 -3.759 6.594 -6.969 1.00 0.00 C ATOM 266 C GLN A 18 -3.567 5.726 -5.730 1.00 0.00 C ATOM 267 O GLN A 18 -3.908 6.129 -4.619 1.00 0.00 O ATOM 268 CB GLN A 18 -2.399 7.014 -7.529 1.00 0.00 C ATOM 269 CG GLN A 18 -2.493 8.031 -8.656 1.00 0.00 C ATOM 270 CD GLN A 18 -1.475 9.147 -8.520 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.331 8.916 -8.130 1.00 0.00 O ATOM 272 NE2 GLN A 18 -1.888 10.367 -8.845 1.00 0.00 N ATOM 0 H GLN A 18 -4.090 8.658 -6.820 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.288 6.009 -7.721 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.797 7.432 -6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.876 6.129 -7.892 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.347 7.525 -9.610 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.496 8.459 -8.672 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.846 10.513 -9.164 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.247 11.158 -8.776 1.00 0.00 H new ATOM 281 N CYS A 19 -3.019 4.532 -5.930 1.00 0.00 N ATOM 282 CA CYS A 19 -2.781 3.605 -4.829 1.00 0.00 C ATOM 283 C CYS A 19 -1.287 3.403 -4.598 1.00 0.00 C ATOM 284 O CYS A 19 -0.613 2.732 -5.381 1.00 0.00 O ATOM 285 CB CYS A 19 -3.452 2.259 -5.112 1.00 0.00 C ATOM 286 SG CYS A 19 -4.181 1.467 -3.643 1.00 0.00 S ATOM 0 H CYS A 19 -2.731 4.183 -6.844 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.214 4.036 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.233 2.405 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.716 1.583 -5.548 1.00 0.00 H new ATOM 291 N VAL A 20 -0.776 3.986 -3.519 1.00 0.00 N ATOM 292 CA VAL A 20 0.638 3.869 -3.185 1.00 0.00 C ATOM 293 C VAL A 20 0.879 2.723 -2.207 1.00 0.00 C ATOM 294 O VAL A 20 0.032 2.427 -1.363 1.00 0.00 O ATOM 295 CB VAL A 20 1.181 5.178 -2.577 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.453 5.513 -1.283 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.682 5.079 -2.341 1.00 0.00 C ATOM 0 H VAL A 20 -1.320 4.544 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 20 1.169 3.664 -4.115 1.00 0.00 H new ATOM 0 HB VAL A 20 1.000 5.985 -3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.852 6.440 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.611 5.634 -1.485 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.597 4.705 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.045 6.013 -1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.889 4.259 -1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.188 4.894 -3.289 1.00 0.00 H new ATOM 307 N ALA A 21 2.038 2.084 -2.324 1.00 0.00 N ATOM 308 CA ALA A 21 2.389 0.972 -1.451 1.00 0.00 C ATOM 309 C ALA A 21 3.091 1.465 -0.190 1.00 0.00 C ATOM 310 O ALA A 21 4.059 2.223 -0.262 1.00 0.00 O ATOM 311 CB ALA A 21 3.269 -0.022 -2.193 1.00 0.00 C ATOM 0 H ALA A 21 2.750 2.318 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 21 1.468 0.472 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.524 -0.848 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.733 -0.406 -3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.182 0.475 -2.522 1.00 0.00 H new ATOM 317 N THR A 22 2.597 1.029 0.965 1.00 0.00 N ATOM 318 CA THR A 22 3.178 1.426 2.242 1.00 0.00 C ATOM 319 C THR A 22 4.270 0.450 2.674 1.00 0.00 C ATOM 320 O THR A 22 4.273 -0.035 3.806 1.00 0.00 O ATOM 321 CB THR A 22 2.091 1.505 3.316 1.00 0.00 C ATOM 322 OG1 THR A 22 2.633 1.951 4.547 1.00 0.00 O ATOM 323 CG2 THR A 22 1.404 0.179 3.571 1.00 0.00 C ATOM 0 H THR A 22 1.797 0.401 1.042 1.00 0.00 H new ATOM 0 HA THR A 22 3.629 2.411 2.117 1.00 0.00 H new ATOM 0 HB THR A 22 1.355 2.210 2.930 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.279 1.292 4.878 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.645 0.305 4.343 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.933 -0.169 2.652 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.140 -0.554 3.902 1.00 0.00 H new ATOM 331 N THR A 23 5.196 0.167 1.765 1.00 0.00 N ATOM 332 CA THR A 23 6.294 -0.750 2.051 1.00 0.00 C ATOM 333 C THR A 23 7.449 -0.535 1.077 1.00 0.00 C ATOM 334 O THR A 23 7.822 -1.439 0.328 1.00 0.00 O ATOM 335 CB THR A 23 5.808 -2.199 1.978 1.00 0.00 C ATOM 336 OG1 THR A 23 6.884 -3.099 2.173 1.00 0.00 O ATOM 337 CG2 THR A 23 5.154 -2.544 0.656 1.00 0.00 C ATOM 0 H THR A 23 5.209 0.559 0.824 1.00 0.00 H new ATOM 0 HA THR A 23 6.653 -0.547 3.060 1.00 0.00 H new ATOM 0 HB THR A 23 5.065 -2.295 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.591 -2.910 1.521 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.832 -3.585 0.670 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.289 -1.899 0.499 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.869 -2.396 -0.153 1.00 0.00 H new ATOM 345 N GLU A 24 8.010 0.670 1.091 1.00 0.00 N ATOM 346 CA GLU A 24 9.120 1.007 0.207 1.00 0.00 C ATOM 347 C GLU A 24 10.420 0.362 0.688 1.00 0.00 C ATOM 348 O GLU A 24 11.021 -0.441 -0.024 1.00 0.00 O ATOM 349 CB GLU A 24 9.286 2.526 0.121 1.00 0.00 C ATOM 350 CG GLU A 24 9.085 3.081 -1.281 1.00 0.00 C ATOM 351 CD GLU A 24 10.389 3.232 -2.039 1.00 0.00 C ATOM 352 OE1 GLU A 24 11.381 2.580 -1.653 1.00 0.00 O ATOM 353 OE2 GLU A 24 10.418 4.004 -3.021 1.00 0.00 O ATOM 0 H GLU A 24 7.714 1.429 1.705 1.00 0.00 H new ATOM 0 HA GLU A 24 8.893 0.617 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.574 3.000 0.796 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.283 2.795 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.420 2.421 -1.837 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.592 4.051 -1.217 1.00 0.00 H new ATOM 360 N PRO A 25 10.873 0.708 1.907 1.00 0.00 N ATOM 361 CA PRO A 25 12.109 0.161 2.477 1.00 0.00 C ATOM 362 C PRO A 25 11.957 -1.298 2.905 1.00 0.00 C ATOM 363 O PRO A 25 11.270 -1.597 3.881 1.00 0.00 O ATOM 364 CB PRO A 25 12.357 1.049 3.696 1.00 0.00 C ATOM 365 CG PRO A 25 11.003 1.522 4.098 1.00 0.00 C ATOM 366 CD PRO A 25 10.217 1.663 2.823 1.00 0.00 C ATOM 0 HA PRO A 25 12.926 0.162 1.755 1.00 0.00 H new ATOM 0 HB2 PRO A 25 12.838 0.492 4.501 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.012 1.885 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.526 0.812 4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.063 2.473 4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.165 1.419 2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.257 2.682 2.437 1.00 0.00 H new ATOM 374 N PRO A 26 12.598 -2.233 2.178 1.00 0.00 N ATOM 375 CA PRO A 26 12.528 -3.664 2.490 1.00 0.00 C ATOM 376 C PRO A 26 13.306 -4.015 3.754 1.00 0.00 C ATOM 377 O PRO A 26 13.582 -3.152 4.587 1.00 0.00 O ATOM 378 CB PRO A 26 13.165 -4.343 1.265 1.00 0.00 C ATOM 379 CG PRO A 26 13.321 -3.268 0.239 1.00 0.00 C ATOM 380 CD PRO A 26 13.437 -1.981 1.000 1.00 0.00 C ATOM 0 HA PRO A 26 11.504 -3.985 2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 26 14.129 -4.784 1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 26 12.534 -5.150 0.893 1.00 0.00 H new ATOM 0 HG2 PRO A 26 14.206 -3.440 -0.374 1.00 0.00 H new ATOM 0 HG3 PRO A 26 12.465 -3.246 -0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 26 14.469 -1.764 1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 26 13.077 -1.132 0.419 1.00 0.00 H new ATOM 388 N PHE A 27 13.660 -5.291 3.891 1.00 0.00 N ATOM 389 CA PHE A 27 14.411 -5.761 5.048 1.00 0.00 C ATOM 390 C PHE A 27 13.677 -5.436 6.347 1.00 0.00 C ATOM 391 O PHE A 27 13.675 -4.292 6.802 1.00 0.00 O ATOM 392 CB PHE A 27 15.805 -5.133 5.065 1.00 0.00 C ATOM 393 CG PHE A 27 16.644 -5.560 6.236 1.00 0.00 C ATOM 394 CD1 PHE A 27 17.264 -6.799 6.248 1.00 0.00 C ATOM 395 CD2 PHE A 27 16.812 -4.720 7.327 1.00 0.00 C ATOM 396 CE1 PHE A 27 18.036 -7.194 7.324 1.00 0.00 C ATOM 397 CE2 PHE A 27 17.583 -5.109 8.405 1.00 0.00 C ATOM 398 CZ PHE A 27 18.196 -6.348 8.404 1.00 0.00 C ATOM 0 H PHE A 27 13.437 -6.018 3.212 1.00 0.00 H new ATOM 0 HA PHE A 27 14.508 -6.844 4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 27 16.323 -5.395 4.143 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.705 -4.048 5.077 1.00 0.00 H new ATOM 0 HD1 PHE A 27 17.142 -7.464 5.406 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.335 -3.751 7.334 1.00 0.00 H new ATOM 0 HE1 PHE A 27 18.513 -8.163 7.320 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.707 -4.446 9.248 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.799 -6.654 9.246 1.00 0.00 H new ATOM 408 N ASP A 28 13.055 -6.451 6.938 1.00 0.00 N ATOM 409 CA ASP A 28 12.321 -6.279 8.183 1.00 0.00 C ATOM 410 C ASP A 28 13.278 -6.165 9.367 1.00 0.00 C ATOM 411 O ASP A 28 14.379 -6.714 9.342 1.00 0.00 O ATOM 412 CB ASP A 28 11.367 -7.454 8.396 1.00 0.00 C ATOM 413 CG ASP A 28 12.052 -8.797 8.231 1.00 0.00 C ATOM 414 OD1 ASP A 28 12.567 -9.068 7.126 1.00 0.00 O ATOM 415 OD2 ASP A 28 12.075 -9.575 9.208 1.00 0.00 O ATOM 0 H ASP A 28 13.046 -7.403 6.572 1.00 0.00 H new ATOM 0 HA ASP A 28 11.745 -5.356 8.115 1.00 0.00 H new ATOM 0 HB2 ASP A 28 10.935 -7.391 9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.542 -7.381 7.687 1.00 0.00 H new ATOM 420 N PRO A 29 12.870 -5.442 10.424 1.00 0.00 N ATOM 421 CA PRO A 29 13.696 -5.257 11.620 1.00 0.00 C ATOM 422 C PRO A 29 13.769 -6.516 12.476 1.00 0.00 C ATOM 423 O PRO A 29 13.062 -7.492 12.224 1.00 0.00 O ATOM 424 CB PRO A 29 12.977 -4.137 12.373 1.00 0.00 C ATOM 425 CG PRO A 29 11.552 -4.257 11.956 1.00 0.00 C ATOM 426 CD PRO A 29 11.570 -4.752 10.534 1.00 0.00 C ATOM 0 HA PRO A 29 14.732 -5.026 11.370 1.00 0.00 H new ATOM 0 HB2 PRO A 29 13.085 -4.252 13.452 1.00 0.00 H new ATOM 0 HB3 PRO A 29 13.385 -3.160 12.114 1.00 0.00 H new ATOM 0 HG2 PRO A 29 11.014 -4.950 12.603 1.00 0.00 H new ATOM 0 HG3 PRO A 29 11.043 -3.296 12.027 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.739 -5.428 10.334 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.491 -3.930 9.822 1.00 0.00 H new ATOM 434 N ASP A 30 14.628 -6.487 13.491 1.00 0.00 N ATOM 435 CA ASP A 30 14.793 -7.626 14.386 1.00 0.00 C ATOM 436 C ASP A 30 15.183 -8.879 13.609 1.00 0.00 C ATOM 437 O ASP A 30 14.351 -9.752 13.361 1.00 0.00 O ATOM 438 CB ASP A 30 13.502 -7.873 15.169 1.00 0.00 C ATOM 439 CG ASP A 30 13.610 -9.056 16.112 1.00 0.00 C ATOM 440 OD1 ASP A 30 14.743 -9.397 16.510 1.00 0.00 O ATOM 441 OD2 ASP A 30 12.559 -9.641 16.452 1.00 0.00 O ATOM 0 H ASP A 30 15.220 -5.687 13.713 1.00 0.00 H new ATOM 0 HA ASP A 30 15.596 -7.395 15.086 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.251 -6.979 15.740 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.684 -8.044 14.469 1.00 0.00 H new ATOM 446 N SER A 31 16.453 -8.960 13.224 1.00 0.00 N ATOM 447 CA SER A 31 16.955 -10.105 12.474 1.00 0.00 C ATOM 448 C SER A 31 17.850 -10.980 13.346 1.00 0.00 C ATOM 449 O SER A 31 18.065 -10.687 14.523 1.00 0.00 O ATOM 450 CB SER A 31 17.727 -9.635 11.242 1.00 0.00 C ATOM 451 OG SER A 31 18.430 -8.433 11.506 1.00 0.00 O ATOM 0 H SER A 31 17.154 -8.245 13.420 1.00 0.00 H new ATOM 0 HA SER A 31 16.099 -10.699 12.154 1.00 0.00 H new ATOM 0 HB2 SER A 31 18.429 -10.409 10.932 1.00 0.00 H new ATOM 0 HB3 SER A 31 17.036 -9.481 10.413 1.00 0.00 H new ATOM 0 HG SER A 31 18.917 -8.155 10.702 1.00 0.00 H new ATOM 457 N TYR A 32 18.370 -12.053 12.760 1.00 0.00 N ATOM 458 CA TYR A 32 19.244 -12.970 13.483 1.00 0.00 C ATOM 459 C TYR A 32 19.762 -14.068 12.560 1.00 0.00 C ATOM 460 O TYR A 32 19.117 -14.319 11.519 1.00 0.00 O ATOM 461 CB TYR A 32 18.500 -13.593 14.666 1.00 0.00 C ATOM 462 CG TYR A 32 19.353 -14.526 15.495 1.00 0.00 C ATOM 463 CD1 TYR A 32 20.340 -14.031 16.337 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.170 -15.903 15.436 1.00 0.00 C ATOM 465 CE1 TYR A 32 21.123 -14.881 17.096 1.00 0.00 C ATOM 466 CE2 TYR A 32 19.948 -16.758 16.192 1.00 0.00 C ATOM 467 CZ TYR A 32 20.924 -16.242 17.019 1.00 0.00 C ATOM 468 OH TYR A 32 21.699 -17.092 17.774 1.00 0.00 O ATOM 469 OXT TYR A 32 20.808 -14.668 12.883 1.00 0.00 O ATOM 0 H TYR A 32 18.202 -12.309 11.787 1.00 0.00 H new ATOM 0 HA TYR A 32 20.095 -12.401 13.857 1.00 0.00 H new ATOM 0 HB2 TYR A 32 18.121 -12.796 15.306 1.00 0.00 H new ATOM 0 HB3 TYR A 32 17.635 -14.141 14.292 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.499 -12.965 16.400 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.407 -16.311 14.789 1.00 0.00 H new ATOM 0 HE1 TYR A 32 21.887 -14.480 17.746 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.793 -17.825 16.136 1.00 0.00 H new ATOM 0 HH TYR A 32 21.430 -18.019 17.604 1.00 0.00 H new TER 479 TYR A 32