USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 179 hydrogens (5 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 NoAdj-H: A 10 SEP H2 : A 10 SEP N : A 9 ARG C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.047 0.007 5.696 1.00 0.00 N ATOM 2 CA ARG A 1 6.578 -0.182 5.794 1.00 0.00 C ATOM 3 C ARG A 1 5.919 -0.389 4.402 1.00 0.00 C ATOM 4 O ARG A 1 5.347 -1.452 4.146 1.00 0.00 O ATOM 5 CB ARG A 1 5.951 0.943 6.665 1.00 0.00 C ATOM 6 CG ARG A 1 4.489 0.674 7.094 1.00 0.00 C ATOM 7 CD ARG A 1 3.809 1.843 7.841 1.00 0.00 C ATOM 8 NE ARG A 1 3.516 3.021 6.979 1.00 0.00 N ATOM 9 CZ ARG A 1 2.452 3.142 6.167 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.524 2.208 6.019 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.325 4.252 5.475 1.00 0.00 N ATOM 0 H1 ARG A 1 8.444 0.141 6.648 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.476 -0.832 5.257 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.251 0.845 5.114 1.00 0.00 H new ATOM 0 HA ARG A 1 6.367 -1.115 6.316 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.561 1.078 7.558 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.988 1.880 6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.902 0.438 6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.469 -0.208 7.734 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.878 1.487 8.282 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.451 2.158 8.664 1.00 0.00 H new ATOM 0 HE ARG A 1 4.176 3.798 7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.593 1.333 6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.740 2.364 5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.023 4.991 5.563 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.529 4.375 4.850 1.00 0.00 H new ATOM 24 N ILE A 2 5.979 0.635 3.536 1.00 0.00 N ATOM 25 CA ILE A 2 5.365 0.613 2.175 1.00 0.00 C ATOM 26 C ILE A 2 6.441 0.811 1.065 1.00 0.00 C ATOM 27 O ILE A 2 7.487 1.441 1.251 1.00 0.00 O ATOM 28 CB ILE A 2 4.134 1.587 2.030 1.00 0.00 C ATOM 29 CG1 ILE A 2 4.331 3.089 2.400 1.00 0.00 C ATOM 30 CG2 ILE A 2 2.913 1.035 2.796 1.00 0.00 C ATOM 31 CD1 ILE A 2 5.158 3.923 1.409 1.00 0.00 C ATOM 0 H ILE A 2 6.455 1.512 3.750 1.00 0.00 H new ATOM 0 HA ILE A 2 4.945 -0.383 2.034 1.00 0.00 H new ATOM 0 HB ILE A 2 3.982 1.603 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.348 3.550 2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.810 3.142 3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.073 1.721 2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.641 0.060 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.161 0.934 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.229 4.950 1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.158 3.499 1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.674 3.913 0.432 1.00 0.00 H new ATOM 43 N HIS A 3 6.123 0.266 -0.118 1.00 0.00 N ATOM 44 CA HIS A 3 6.894 0.476 -1.370 1.00 0.00 C ATOM 45 C HIS A 3 6.231 1.606 -2.216 1.00 0.00 C ATOM 46 O HIS A 3 6.796 2.693 -2.348 1.00 0.00 O ATOM 47 CB HIS A 3 7.010 -0.905 -2.077 1.00 0.00 C ATOM 48 CG HIS A 3 7.916 -0.946 -3.306 1.00 0.00 C ATOM 49 ND1 HIS A 3 7.444 -0.928 -4.614 1.00 0.00 N ATOM 50 CD2 HIS A 3 9.320 -1.025 -3.282 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.645 -0.991 -5.275 1.00 0.00 C ATOM 52 NE2 HIS A 3 9.817 -1.053 -4.569 1.00 0.00 N ATOM 0 H HIS A 3 5.314 -0.342 -0.243 1.00 0.00 H new ATOM 0 HA HIS A 3 7.909 0.831 -1.190 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.377 -1.633 -1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.011 -1.226 -2.374 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.922 -1.059 -2.386 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.666 -0.992 -6.355 1.00 0.00 H new ATOM 0 HE2 HIS A 3 10.781 -1.105 -4.900 1.00 0.00 H new ATOM 60 N MET A 4 5.041 1.321 -2.769 1.00 0.00 N ATOM 61 CA MET A 4 4.286 2.258 -3.635 1.00 0.00 C ATOM 62 C MET A 4 2.832 2.342 -3.127 1.00 0.00 C ATOM 63 O MET A 4 1.970 1.566 -3.547 1.00 0.00 O ATOM 64 CB MET A 4 4.416 1.791 -5.113 1.00 0.00 C ATOM 65 CG MET A 4 3.821 2.761 -6.152 1.00 0.00 C ATOM 66 SD MET A 4 3.825 1.995 -7.789 1.00 0.00 S ATOM 67 CE MET A 4 2.264 1.084 -7.756 1.00 0.00 C ATOM 0 H MET A 4 4.567 0.428 -2.630 1.00 0.00 H new ATOM 0 HA MET A 4 4.689 3.270 -3.593 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.471 1.640 -5.340 1.00 0.00 H new ATOM 0 HB3 MET A 4 3.926 0.823 -5.218 1.00 0.00 H new ATOM 0 HG2 MET A 4 2.803 3.029 -5.870 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.400 3.684 -6.172 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.129 0.560 -8.702 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.282 0.362 -6.940 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.439 1.781 -7.606 1.00 0.00 H new ATOM 77 N VAL A 5 2.556 3.353 -2.278 1.00 0.00 N ATOM 78 CA VAL A 5 1.166 3.820 -2.072 1.00 0.00 C ATOM 79 C VAL A 5 0.819 4.927 -3.113 1.00 0.00 C ATOM 80 O VAL A 5 1.569 5.858 -3.428 1.00 0.00 O ATOM 81 CB VAL A 5 0.778 4.296 -0.630 1.00 0.00 C ATOM 82 CG1 VAL A 5 0.758 3.156 0.397 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.529 5.527 -0.081 1.00 0.00 C ATOM 0 H VAL A 5 3.259 3.854 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 5 0.564 2.923 -2.217 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.243 4.648 -0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.482 3.552 1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.031 2.404 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.747 2.701 0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.170 5.754 0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.598 5.315 -0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.351 6.382 -0.733 1.00 0.00 H new ATOM 93 N TYR A 6 -0.455 4.846 -3.462 1.00 0.00 N ATOM 94 CA TYR A 6 -1.351 6.026 -3.616 1.00 0.00 C ATOM 95 C TYR A 6 -1.405 6.845 -2.289 1.00 0.00 C ATOM 96 O TYR A 6 -0.499 7.580 -1.888 1.00 0.00 O ATOM 97 CB TYR A 6 -2.656 5.579 -4.370 1.00 0.00 C ATOM 98 CG TYR A 6 -2.494 4.941 -5.763 1.00 0.00 C ATOM 99 CD1 TYR A 6 -2.253 5.737 -6.888 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.572 3.551 -5.910 1.00 0.00 C ATOM 101 CE1 TYR A 6 -2.085 5.150 -8.141 1.00 0.00 C ATOM 102 CE2 TYR A 6 -2.402 2.966 -7.164 1.00 0.00 C ATOM 103 CZ TYR A 6 -2.158 3.766 -8.277 1.00 0.00 C ATOM 104 OH TYR A 6 -1.986 3.190 -9.509 1.00 0.00 O ATOM 0 H TYR A 6 -0.920 3.958 -3.653 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.980 6.803 -4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.184 4.868 -3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.300 6.453 -4.474 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.197 6.811 -6.785 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.765 2.929 -5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.898 5.769 -9.006 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.460 1.893 -7.272 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.066 2.217 -9.429 1.00 0.00 H new ATOM 114 N SER A 7 -2.542 6.662 -1.701 1.00 0.00 N ATOM 115 CA SER A 7 -2.998 7.358 -0.468 1.00 0.00 C ATOM 116 C SER A 7 -3.460 6.267 0.557 1.00 0.00 C ATOM 117 O SER A 7 -2.660 5.387 0.895 1.00 0.00 O ATOM 118 CB SER A 7 -3.992 8.499 -0.823 1.00 0.00 C ATOM 119 OG SER A 7 -3.398 9.474 -1.673 1.00 0.00 O ATOM 0 H SER A 7 -3.233 6.001 -2.056 1.00 0.00 H new ATOM 0 HA SER A 7 -2.203 7.902 0.042 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.870 8.077 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.337 8.978 0.093 1.00 0.00 H new ATOM 0 HG SER A 7 -4.053 10.174 -1.876 1.00 0.00 H new ATOM 125 N LYS A 8 -4.694 6.335 1.095 1.00 0.00 N ATOM 126 CA LYS A 8 -5.217 5.359 2.099 1.00 0.00 C ATOM 127 C LYS A 8 -5.974 4.137 1.493 1.00 0.00 C ATOM 128 O LYS A 8 -5.685 3.000 1.871 1.00 0.00 O ATOM 129 CB LYS A 8 -6.075 6.081 3.178 1.00 0.00 C ATOM 130 CG LYS A 8 -5.292 7.040 4.106 1.00 0.00 C ATOM 131 CD LYS A 8 -6.126 7.671 5.243 1.00 0.00 C ATOM 132 CE LYS A 8 -6.593 6.724 6.371 1.00 0.00 C ATOM 133 NZ LYS A 8 -5.476 6.187 7.176 1.00 0.00 N ATOM 0 H LYS A 8 -5.364 7.065 0.852 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.333 4.930 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.861 6.646 2.677 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.567 5.327 3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.458 6.495 4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.866 7.840 3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.538 8.471 5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.008 8.134 4.801 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.280 7.260 7.026 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.150 5.895 5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.851 5.559 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.831 5.650 6.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.958 6.973 7.619 1.00 0.00 H new ATOM 146 N ARG A 9 -6.979 4.364 0.624 1.00 0.00 N ATOM 147 CA ARG A 9 -7.949 3.311 0.174 1.00 0.00 C ATOM 148 C ARG A 9 -7.541 2.300 -0.930 1.00 0.00 C ATOM 149 O ARG A 9 -7.404 1.081 -0.809 1.00 0.00 O ATOM 150 CB ARG A 9 -9.334 3.992 -0.037 1.00 0.00 C ATOM 151 CG ARG A 9 -10.222 4.062 1.224 1.00 0.00 C ATOM 152 CD ARG A 9 -11.573 4.748 0.960 1.00 0.00 C ATOM 153 NE ARG A 9 -12.380 4.797 2.204 1.00 0.00 N ATOM 154 CZ ARG A 9 -13.600 5.350 2.304 1.00 0.00 C ATOM 155 NH1 ARG A 9 -14.242 5.923 1.293 1.00 0.00 N ATOM 156 NH2 ARG A 9 -14.194 5.319 3.476 1.00 0.00 N ATOM 0 H ARG A 9 -7.152 5.278 0.207 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.979 2.586 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.172 5.005 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.874 3.451 -0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.398 3.053 1.596 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.691 4.603 2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.408 5.758 0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.118 4.207 0.187 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.979 4.380 3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.809 5.962 0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.168 6.324 1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.728 4.885 4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.121 5.729 3.589 1.00 0.00 H new HETATM 169 N SEP A 10 -7.305 3.019 -1.969 1.00 0.00 N HETATM 170 CA SEP A 10 -6.460 2.614 -3.127 1.00 0.00 C HETATM 171 CB SEP A 10 -6.649 3.618 -4.295 1.00 0.00 C HETATM 172 OG SEP A 10 -5.899 4.845 -4.150 1.00 0.00 O HETATM 173 C SEP A 10 -4.953 2.308 -2.873 1.00 0.00 C HETATM 174 O SEP A 10 -4.406 1.407 -3.516 1.00 0.00 O HETATM 175 P SEP A 10 -6.412 6.151 -3.339 1.00 0.00 P HETATM 176 O1P SEP A 10 -6.270 5.925 -1.836 1.00 0.00 O HETATM 177 O2P SEP A 10 -7.910 6.443 -3.673 1.00 0.00 O HETATM 178 O3P SEP A 10 -5.572 7.362 -3.738 1.00 0.00 O HETATM 0 HB3 SEP A 10 -6.355 3.134 -5.226 1.00 0.00 H new HETATM 0 HB2 SEP A 10 -7.708 3.861 -4.382 1.00 0.00 H new HETATM 0 HA SEP A 10 -6.840 1.625 -3.384 1.00 0.00 H new HETATM 0 H SEP A 10 -7.890 3.852 -2.031 1.00 0.00 H new ATOM 184 N GLY A 11 -4.292 3.049 -1.967 1.00 0.00 N ATOM 185 CA GLY A 11 -2.856 2.853 -1.663 1.00 0.00 C ATOM 186 C GLY A 11 -2.545 1.729 -0.664 1.00 0.00 C ATOM 187 O GLY A 11 -1.769 0.826 -0.984 1.00 0.00 O ATOM 0 H GLY A 11 -4.730 3.795 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.329 2.645 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.454 3.787 -1.271 1.00 0.00 H new ATOM 191 N LYS A 12 -3.139 1.809 0.537 1.00 0.00 N ATOM 192 CA LYS A 12 -2.917 0.813 1.622 1.00 0.00 C ATOM 193 C LYS A 12 -4.224 0.132 2.144 1.00 0.00 C ATOM 194 O LYS A 12 -4.609 0.344 3.298 1.00 0.00 O ATOM 195 CB LYS A 12 -1.980 1.401 2.717 1.00 0.00 C ATOM 196 CG LYS A 12 -2.407 2.728 3.389 1.00 0.00 C ATOM 197 CD LYS A 12 -1.376 3.235 4.413 1.00 0.00 C ATOM 198 CE LYS A 12 -1.724 4.588 5.059 1.00 0.00 C ATOM 199 NZ LYS A 12 -1.518 5.723 4.137 1.00 0.00 N ATOM 0 H LYS A 12 -3.784 2.557 0.792 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.385 -0.036 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.865 0.650 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.996 1.551 2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.554 3.488 2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.367 2.586 3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.269 2.489 5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.407 3.321 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.763 4.574 5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.111 4.731 5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.766 6.611 4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.521 5.755 3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.122 5.603 3.299 1.00 0.00 H new ATOM 212 N PRO A 13 -4.859 -0.808 1.379 1.00 0.00 N ATOM 213 CA PRO A 13 -5.660 -1.923 1.951 1.00 0.00 C ATOM 214 C PRO A 13 -4.712 -2.929 2.675 1.00 0.00 C ATOM 215 O PRO A 13 -3.919 -2.638 3.572 1.00 0.00 O ATOM 216 CB PRO A 13 -6.511 -2.285 0.699 1.00 0.00 C ATOM 217 CG PRO A 13 -5.560 -2.121 -0.480 1.00 0.00 C ATOM 218 CD PRO A 13 -4.710 -0.916 -0.092 1.00 0.00 C ATOM 0 HA PRO A 13 -6.348 -1.777 2.783 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.892 -3.304 0.761 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.375 -1.627 0.605 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.949 -3.011 -0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.101 -1.947 -1.410 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.667 -1.060 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.054 -0.011 -0.592 1.00 0.00 H new ATOM 226 N ARG A 14 -4.792 -4.102 2.127 1.00 0.00 N ATOM 227 CA ARG A 14 -3.624 -5.055 1.992 1.00 0.00 C ATOM 228 C ARG A 14 -2.168 -4.653 1.624 1.00 0.00 C ATOM 229 O ARG A 14 -1.146 -5.203 2.037 1.00 0.00 O ATOM 230 CB ARG A 14 -4.075 -6.231 1.119 1.00 0.00 C ATOM 231 CG ARG A 14 -4.585 -6.043 -0.337 1.00 0.00 C ATOM 232 CD ARG A 14 -3.540 -5.851 -1.455 1.00 0.00 C ATOM 233 NE ARG A 14 -2.894 -7.126 -1.856 1.00 0.00 N ATOM 234 CZ ARG A 14 -2.071 -7.264 -2.910 1.00 0.00 C ATOM 235 NH1 ARG A 14 -1.697 -6.263 -3.697 1.00 0.00 N ATOM 236 NH2 ARG A 14 -1.613 -8.465 -3.181 1.00 0.00 N ATOM 0 H ARG A 14 -5.661 -4.472 1.742 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.433 -5.233 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.234 -6.922 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.871 -6.738 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.191 -6.912 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.248 -5.178 -0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.021 -5.402 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.776 -5.151 -1.117 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.088 -7.954 -1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.038 -5.318 -3.518 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.069 -6.438 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.884 -9.258 -2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.986 -8.605 -3.974 1.00 0.00 H new ATOM 249 N GLY A 15 -2.232 -3.574 0.920 1.00 0.00 N ATOM 250 CA GLY A 15 -1.106 -2.628 0.718 1.00 0.00 C ATOM 251 C GLY A 15 -0.437 -1.900 1.915 1.00 0.00 C ATOM 252 O GLY A 15 0.482 -1.114 1.686 1.00 0.00 O ATOM 0 H GLY A 15 -3.084 -3.286 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.319 -3.177 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.459 -1.856 0.034 1.00 0.00 H new ATOM 256 N TYR A 16 -0.871 -2.136 3.165 1.00 0.00 N ATOM 257 CA TYR A 16 -0.131 -1.694 4.403 1.00 0.00 C ATOM 258 C TYR A 16 1.370 -2.040 4.592 1.00 0.00 C ATOM 259 O TYR A 16 2.281 -1.249 4.838 1.00 0.00 O ATOM 260 CB TYR A 16 -0.963 -2.034 5.671 1.00 0.00 C ATOM 261 CG TYR A 16 -1.628 -0.828 6.353 1.00 0.00 C ATOM 262 CD1 TYR A 16 -0.897 -0.058 7.266 1.00 0.00 C ATOM 263 CD2 TYR A 16 -2.944 -0.463 6.054 1.00 0.00 C ATOM 264 CE1 TYR A 16 -1.471 1.065 7.858 1.00 0.00 C ATOM 265 CE2 TYR A 16 -3.515 0.663 6.641 1.00 0.00 C ATOM 266 CZ TYR A 16 -2.777 1.428 7.541 1.00 0.00 C ATOM 267 OH TYR A 16 -3.333 2.549 8.101 1.00 0.00 O ATOM 0 H TYR A 16 -1.738 -2.634 3.366 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.045 -0.621 4.232 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.737 -2.751 5.398 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.312 -2.528 6.393 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.117 -0.336 7.513 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.522 -1.059 5.363 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.903 1.654 8.563 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.530 0.943 6.399 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.250 2.658 7.772 1.00 0.00 H new ATOM 277 N ALA A 17 1.465 -3.309 4.379 1.00 0.00 N ATOM 278 CA ALA A 17 2.678 -3.943 3.800 1.00 0.00 C ATOM 279 C ALA A 17 2.568 -4.110 2.252 1.00 0.00 C ATOM 280 O ALA A 17 2.069 -5.125 1.757 1.00 0.00 O ATOM 281 CB ALA A 17 2.916 -5.275 4.536 1.00 0.00 C ATOM 0 H ALA A 17 0.717 -3.969 4.591 1.00 0.00 H new ATOM 0 HA ALA A 17 3.544 -3.298 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.802 -5.762 4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.063 -5.082 5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.051 -5.925 4.401 1.00 0.00 H new ATOM 287 N PHE A 18 3.055 -3.103 1.497 1.00 0.00 N ATOM 288 CA PHE A 18 3.053 -3.129 -0.001 1.00 0.00 C ATOM 289 C PHE A 18 4.247 -3.896 -0.672 1.00 0.00 C ATOM 290 O PHE A 18 4.100 -4.373 -1.799 1.00 0.00 O ATOM 291 CB PHE A 18 2.961 -1.671 -0.557 1.00 0.00 C ATOM 292 CG PHE A 18 2.233 -1.528 -1.910 1.00 0.00 C ATOM 293 CD1 PHE A 18 2.897 -1.772 -3.118 1.00 0.00 C ATOM 294 CD2 PHE A 18 0.883 -1.164 -1.938 1.00 0.00 C ATOM 295 CE1 PHE A 18 2.212 -1.693 -4.328 1.00 0.00 C ATOM 296 CE2 PHE A 18 0.196 -1.088 -3.147 1.00 0.00 C ATOM 297 CZ PHE A 18 0.861 -1.355 -4.341 1.00 0.00 C ATOM 0 H PHE A 18 3.459 -2.254 1.892 1.00 0.00 H new ATOM 0 HA PHE A 18 2.171 -3.708 -0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.451 -1.050 0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.971 -1.275 -0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.947 -2.023 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.369 -0.940 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.728 -1.894 -5.255 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.851 -0.822 -3.159 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.328 -1.300 -5.279 1.00 0.00 H new ATOM 307 N ILE A 19 5.424 -3.988 -0.019 1.00 0.00 N ATOM 308 CA ILE A 19 6.705 -4.512 -0.613 1.00 0.00 C ATOM 309 C ILE A 19 6.751 -5.856 -1.397 1.00 0.00 C ATOM 310 O ILE A 19 7.201 -6.033 -2.532 1.00 0.00 O ATOM 311 CB ILE A 19 7.941 -4.378 0.359 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.867 -3.406 1.582 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.246 -4.096 -0.428 1.00 0.00 C ATOM 314 CD1 ILE A 19 7.078 -3.963 2.783 1.00 0.00 C ATOM 0 H ILE A 19 5.529 -3.699 0.954 1.00 0.00 H new ATOM 0 HA ILE A 19 6.767 -3.807 -1.442 1.00 0.00 H new ATOM 0 HB ILE A 19 7.925 -5.362 0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.881 -3.169 1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.408 -2.471 1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.080 -4.009 0.269 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.437 -4.915 -1.121 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.141 -3.165 -0.986 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.074 -3.228 3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 19 6.053 -4.173 2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.548 -4.882 3.133 1.00 0.00 H new ATOM 326 N GLU A 20 6.177 -6.720 -0.633 1.00 0.00 N ATOM 327 CA GLU A 20 5.629 -8.020 -1.089 1.00 0.00 C ATOM 328 C GLU A 20 4.229 -7.890 -1.758 1.00 0.00 C ATOM 329 O GLU A 20 4.065 -8.266 -2.922 1.00 0.00 O ATOM 330 CB GLU A 20 5.589 -8.968 0.152 1.00 0.00 C ATOM 331 CG GLU A 20 6.779 -9.944 0.250 1.00 0.00 C ATOM 332 CD GLU A 20 6.696 -10.858 1.473 1.00 0.00 C ATOM 333 OE1 GLU A 20 6.213 -11.990 1.442 1.00 0.00 O ATOM 334 OE2 GLU A 20 7.215 -10.269 2.597 1.00 0.00 O ATOM 0 H GLU A 20 6.055 -6.567 0.368 1.00 0.00 H new ATOM 0 HA GLU A 20 6.272 -8.430 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.558 -8.361 1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.664 -9.544 0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.818 -10.554 -0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.708 -9.375 0.290 1.00 0.00 H new ATOM 342 N TYR A 21 3.241 -7.396 -0.992 1.00 0.00 N ATOM 343 CA TYR A 21 1.802 -7.501 -1.365 1.00 0.00 C ATOM 344 C TYR A 21 1.098 -6.124 -1.343 1.00 0.00 C ATOM 345 O TYR A 21 0.268 -5.777 -0.505 1.00 0.00 O ATOM 346 CB TYR A 21 1.109 -8.656 -0.578 1.00 0.00 C ATOM 347 CG TYR A 21 0.863 -8.511 0.939 1.00 0.00 C ATOM 348 CD1 TYR A 21 1.910 -8.661 1.856 1.00 0.00 C ATOM 349 CD2 TYR A 21 -0.434 -8.285 1.416 1.00 0.00 C ATOM 350 CE1 TYR A 21 1.667 -8.566 3.225 1.00 0.00 C ATOM 351 CE2 TYR A 21 -0.676 -8.195 2.785 1.00 0.00 C ATOM 352 CZ TYR A 21 0.375 -8.329 3.687 1.00 0.00 C ATOM 353 OH TYR A 21 0.142 -8.219 5.033 1.00 0.00 O ATOM 354 OXT TYR A 21 1.476 -5.335 -2.401 1.00 0.00 O ATOM 0 H TYR A 21 3.404 -6.917 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 21 1.712 -7.800 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.142 -8.836 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.707 -9.555 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.912 -8.851 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.252 -8.180 0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.480 -8.676 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.679 -8.021 3.146 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.811 -8.053 5.187 1.00 0.00 H new TER 365 TYR A 21