USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0341 (180deg=-0.399) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -11:sc= 0.607 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0624 (180deg=-0.67) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 63:sc= 1.21 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.0912 (180deg=-0.757) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.682 -1.414 -6.103 1.00 1.00 N ATOM 2 CA MET A 1 2.592 -2.421 -5.969 1.00 1.00 C ATOM 3 C MET A 1 1.263 -1.692 -5.775 1.00 1.00 C ATOM 4 O MET A 1 0.278 -1.986 -6.452 1.00 1.00 O ATOM 5 CB MET A 1 2.886 -3.329 -4.760 1.00 1.00 C ATOM 6 CG MET A 1 4.143 -4.164 -5.025 1.00 1.00 C ATOM 7 SD MET A 1 4.476 -5.222 -3.595 1.00 1.00 S ATOM 8 CE MET A 1 6.114 -5.794 -4.110 1.00 1.00 C ATOM 0 H1 MET A 1 4.523 -1.866 -6.515 1.00 1.00 H new ATOM 0 H2 MET A 1 3.366 -0.641 -6.722 1.00 1.00 H new ATOM 0 H3 MET A 1 3.919 -1.032 -5.165 1.00 1.00 H new ATOM 0 HA MET A 1 2.534 -3.036 -6.867 1.00 1.00 H new ATOM 0 HB2 MET A 1 3.024 -2.723 -3.865 1.00 1.00 H new ATOM 0 HB3 MET A 1 2.036 -3.985 -4.573 1.00 1.00 H new ATOM 0 HG2 MET A 1 4.006 -4.774 -5.918 1.00 1.00 H new ATOM 0 HG3 MET A 1 4.994 -3.510 -5.213 1.00 1.00 H new ATOM 0 HE1 MET A 1 6.515 -6.473 -3.358 1.00 1.00 H new ATOM 0 HE2 MET A 1 6.034 -6.315 -5.064 1.00 1.00 H new ATOM 0 HE3 MET A 1 6.781 -4.938 -4.219 1.00 1.00 H new ATOM 20 N LYS A 2 1.244 -0.737 -4.847 1.00 1.00 N ATOM 21 CA LYS A 2 0.029 0.032 -4.573 1.00 1.00 C ATOM 22 C LYS A 2 -0.318 0.896 -5.790 1.00 1.00 C ATOM 23 O LYS A 2 0.480 1.728 -6.215 1.00 1.00 O ATOM 24 CB LYS A 2 0.257 0.935 -3.347 1.00 1.00 C ATOM 25 CG LYS A 2 0.488 0.070 -2.097 1.00 1.00 C ATOM 26 CD LYS A 2 0.729 0.969 -0.877 1.00 1.00 C ATOM 27 CE LYS A 2 0.950 0.108 0.371 1.00 1.00 C ATOM 28 NZ LYS A 2 1.185 0.992 1.548 1.00 1.00 N ATOM 0 H LYS A 2 2.048 -0.478 -4.276 1.00 1.00 H new ATOM 0 HA LYS A 2 -0.794 -0.653 -4.370 1.00 1.00 H new ATOM 0 HB2 LYS A 2 1.117 1.583 -3.516 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -0.606 1.584 -3.197 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -0.377 -0.571 -1.923 1.00 1.00 H new ATOM 0 HG3 LYS A 2 1.345 -0.586 -2.251 1.00 1.00 H new ATOM 0 HD2 LYS A 2 1.597 1.605 -1.049 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -0.125 1.630 -0.727 1.00 1.00 H new ATOM 0 HE2 LYS A 2 0.081 -0.527 0.547 1.00 1.00 H new ATOM 0 HE3 LYS A 2 1.804 -0.554 0.223 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 1.335 0.409 2.396 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 2.026 1.579 1.378 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 0.358 1.606 1.692 1.00 1.00 H new ATOM 42 N PHE A 3 -1.509 0.695 -6.350 1.00 1.00 N ATOM 43 CA PHE A 3 -1.942 1.466 -7.514 1.00 1.00 C ATOM 44 C PHE A 3 -2.088 2.946 -7.150 1.00 1.00 C ATOM 45 O PHE A 3 -1.582 3.827 -7.846 1.00 1.00 O ATOM 46 CB PHE A 3 -3.290 0.915 -8.013 1.00 1.00 C ATOM 47 CG PHE A 3 -3.718 1.634 -9.294 1.00 1.00 C ATOM 48 CD1 PHE A 3 -4.439 2.839 -9.218 1.00 1.00 C ATOM 49 CD2 PHE A 3 -3.395 1.099 -10.553 1.00 1.00 C ATOM 50 CE1 PHE A 3 -4.832 3.496 -10.389 1.00 1.00 C ATOM 51 CE2 PHE A 3 -3.791 1.760 -11.722 1.00 1.00 C ATOM 52 CZ PHE A 3 -4.509 2.958 -11.639 1.00 1.00 C ATOM 0 H PHE A 3 -2.188 0.009 -6.019 1.00 1.00 H new ATOM 0 HA PHE A 3 -1.194 1.376 -8.301 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -3.206 -0.156 -8.200 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -4.051 1.045 -7.243 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -4.690 3.258 -8.255 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -2.840 0.175 -10.619 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.386 4.421 -10.328 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.542 1.345 -12.688 1.00 1.00 H new ATOM 0 HZ PHE A 3 -4.814 3.468 -12.541 1.00 1.00 H new ATOM 62 N TYR A 4 -2.803 3.197 -6.052 1.00 1.00 N ATOM 63 CA TYR A 4 -3.058 4.563 -5.564 1.00 1.00 C ATOM 64 C TYR A 4 -1.800 5.194 -4.960 1.00 1.00 C ATOM 65 O TYR A 4 -1.585 6.390 -5.118 1.00 1.00 O ATOM 66 CB TYR A 4 -4.220 4.552 -4.511 1.00 1.00 C ATOM 67 CG TYR A 4 -4.304 3.195 -3.802 1.00 1.00 C ATOM 68 CD1 TYR A 4 -3.452 2.909 -2.725 1.00 1.00 C ATOM 69 CD2 TYR A 4 -5.237 2.226 -4.219 1.00 1.00 C ATOM 70 CE1 TYR A 4 -3.531 1.678 -2.072 1.00 1.00 C ATOM 71 CE2 TYR A 4 -5.314 0.995 -3.562 1.00 1.00 C ATOM 72 CZ TYR A 4 -4.463 0.720 -2.488 1.00 1.00 C ATOM 73 OH TYR A 4 -4.541 -0.495 -1.840 1.00 1.00 O ATOM 0 H TYR A 4 -3.222 2.467 -5.475 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.353 5.171 -6.419 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -4.058 5.341 -3.777 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.167 4.767 -5.006 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.732 3.645 -2.400 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.895 2.435 -5.049 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -2.872 1.464 -1.244 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -6.032 0.255 -3.885 1.00 1.00 H new ATOM 0 HH TYR A 4 -5.241 -1.042 -2.254 1.00 1.00 H new ATOM 83 N THR A 5 -1.012 4.387 -4.255 1.00 1.00 N ATOM 84 CA THR A 5 0.210 4.849 -3.590 1.00 1.00 C ATOM 85 C THR A 5 -0.116 5.818 -2.462 1.00 1.00 C ATOM 86 O THR A 5 0.754 6.523 -1.951 1.00 1.00 O ATOM 87 CB THR A 5 1.193 5.497 -4.575 1.00 1.00 C ATOM 88 OG1 THR A 5 0.719 6.762 -5.005 1.00 1.00 O ATOM 89 CG2 THR A 5 1.403 4.583 -5.785 1.00 1.00 C ATOM 0 H THR A 5 -1.200 3.393 -4.127 1.00 1.00 H new ATOM 0 HA THR A 5 0.693 3.967 -3.170 1.00 1.00 H new ATOM 0 HB THR A 5 2.144 5.641 -4.062 1.00 1.00 H new ATOM 0 HG1 THR A 5 -0.212 6.876 -4.722 1.00 1.00 H new ATOM 0 HG21 THR A 5 2.102 5.052 -6.478 1.00 1.00 H new ATOM 0 HG22 THR A 5 1.807 3.627 -5.453 1.00 1.00 H new ATOM 0 HG23 THR A 5 0.449 4.419 -6.287 1.00 1.00 H new ATOM 97 N ILE A 6 -1.390 5.829 -2.085 1.00 1.00 N ATOM 98 CA ILE A 6 -1.919 6.683 -1.007 1.00 1.00 C ATOM 99 C ILE A 6 -2.560 5.774 0.051 1.00 1.00 C ATOM 100 O ILE A 6 -3.240 4.807 -0.288 1.00 1.00 O ATOM 101 CB ILE A 6 -2.980 7.632 -1.609 1.00 1.00 C ATOM 102 CG1 ILE A 6 -2.360 8.516 -2.750 1.00 1.00 C ATOM 103 CG2 ILE A 6 -3.562 8.556 -0.511 1.00 1.00 C ATOM 104 CD1 ILE A 6 -3.452 8.911 -3.755 1.00 1.00 C ATOM 0 H ILE A 6 -2.100 5.240 -2.520 1.00 1.00 H new ATOM 0 HA ILE A 6 -1.127 7.275 -0.548 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.776 7.017 -2.029 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -1.905 9.410 -2.323 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -1.567 7.967 -3.258 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -4.308 9.218 -0.951 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -4.028 7.949 0.266 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -2.760 9.151 -0.074 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.016 9.524 -4.544 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.886 8.012 -4.192 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -4.230 9.478 -3.243 1.00 1.00 H new ATOM 116 N LYS A 7 -2.338 6.078 1.329 1.00 1.00 N ATOM 117 CA LYS A 7 -2.902 5.272 2.420 1.00 1.00 C ATOM 118 C LYS A 7 -4.403 5.552 2.591 1.00 1.00 C ATOM 119 O LYS A 7 -4.959 5.335 3.668 1.00 1.00 O ATOM 120 CB LYS A 7 -2.161 5.621 3.719 1.00 1.00 C ATOM 121 CG LYS A 7 -0.676 5.242 3.586 1.00 1.00 C ATOM 122 CD LYS A 7 0.072 5.631 4.866 1.00 1.00 C ATOM 123 CE LYS A 7 1.550 5.240 4.746 1.00 1.00 C ATOM 124 NZ LYS A 7 2.264 5.617 5.999 1.00 1.00 N ATOM 0 H LYS A 7 -1.775 6.871 1.637 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.780 4.215 2.183 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.257 6.686 3.929 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.608 5.089 4.559 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.578 4.171 3.407 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.236 5.750 2.728 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.017 6.704 5.038 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.376 5.133 5.725 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.641 4.168 4.571 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.002 5.742 3.891 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.267 5.353 5.920 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 2.187 6.644 6.147 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.837 5.118 6.805 1.00 1.00 H new ATOM 138 N LEU A 8 -5.050 6.043 1.529 1.00 1.00 N ATOM 139 CA LEU A 8 -6.464 6.361 1.562 1.00 1.00 C ATOM 140 C LEU A 8 -7.308 5.121 1.931 1.00 1.00 C ATOM 141 O LEU A 8 -6.785 4.007 1.939 1.00 1.00 O ATOM 142 CB LEU A 8 -6.870 6.944 0.179 1.00 1.00 C ATOM 143 CG LEU A 8 -6.462 6.008 -1.010 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.305 4.694 -1.046 1.00 1.00 C ATOM 145 CD2 LEU A 8 -6.639 6.771 -2.349 1.00 1.00 C ATOM 0 H LEU A 8 -4.603 6.227 0.631 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.657 7.104 2.336 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.948 7.104 0.158 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.401 7.919 0.047 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.419 5.726 -0.865 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.985 4.079 -1.887 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.159 4.143 -0.117 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.360 4.942 -1.159 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -6.356 6.122 -3.178 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -7.681 7.070 -2.462 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -6.005 7.657 -2.349 1.00 1.00 H new ATOM 157 N PRO A 9 -8.594 5.272 2.251 1.00 1.00 N ATOM 158 CA PRO A 9 -9.491 4.141 2.622 1.00 1.00 C ATOM 159 C PRO A 9 -10.473 3.829 1.484 1.00 1.00 C ATOM 160 O PRO A 9 -11.675 4.058 1.615 1.00 1.00 O ATOM 161 CB PRO A 9 -10.212 4.756 3.829 1.00 1.00 C ATOM 162 CG PRO A 9 -10.473 6.191 3.393 1.00 1.00 C ATOM 163 CD PRO A 9 -9.381 6.523 2.326 1.00 1.00 C ATOM 0 HA PRO A 9 -8.989 3.195 2.824 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -11.140 4.230 4.053 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.597 4.715 4.728 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -11.473 6.295 2.973 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -10.411 6.874 4.240 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.823 6.780 1.363 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.765 7.369 2.630 1.00 1.00 H new ATOM 171 N LYS A 10 -9.945 3.339 0.362 1.00 1.00 N ATOM 172 CA LYS A 10 -10.770 3.031 -0.811 1.00 1.00 C ATOM 173 C LYS A 10 -11.592 4.264 -1.220 1.00 1.00 C ATOM 174 O LYS A 10 -12.818 4.208 -1.312 1.00 1.00 O ATOM 175 CB LYS A 10 -11.701 1.839 -0.513 1.00 1.00 C ATOM 176 CG LYS A 10 -10.864 0.580 -0.233 1.00 1.00 C ATOM 177 CD LYS A 10 -11.790 -0.611 0.055 1.00 1.00 C ATOM 178 CE LYS A 10 -10.950 -1.850 0.386 1.00 1.00 C ATOM 179 NZ LYS A 10 -10.038 -2.151 -0.753 1.00 1.00 N ATOM 0 H LYS A 10 -8.951 3.146 0.239 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.114 2.759 -1.638 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -12.332 2.065 0.346 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.365 1.664 -1.359 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -10.228 0.358 -1.090 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -10.205 0.753 0.618 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -12.453 -0.376 0.888 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -12.423 -0.809 -0.810 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -10.371 -1.678 1.294 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -11.601 -2.703 0.580 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -9.698 -3.131 -0.676 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -10.551 -2.032 -1.650 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -9.227 -1.501 -0.730 1.00 1.00 H new ATOM 193 N PHE A 11 -10.894 5.383 -1.443 1.00 1.00 N ATOM 194 CA PHE A 11 -11.544 6.641 -1.820 1.00 1.00 C ATOM 195 C PHE A 11 -12.431 6.449 -3.052 1.00 1.00 C ATOM 196 O PHE A 11 -13.632 6.244 -2.937 1.00 1.00 O ATOM 197 CB PHE A 11 -10.463 7.723 -2.078 1.00 1.00 C ATOM 198 CG PHE A 11 -11.062 9.137 -2.074 1.00 1.00 C ATOM 199 CD1 PHE A 11 -11.869 9.579 -3.147 1.00 1.00 C ATOM 200 CD2 PHE A 11 -10.807 10.013 -0.993 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.410 10.872 -3.130 1.00 1.00 C ATOM 202 CE2 PHE A 11 -11.352 11.300 -0.989 1.00 1.00 C ATOM 203 CZ PHE A 11 -12.152 11.729 -2.053 1.00 1.00 C ATOM 0 H PHE A 11 -9.878 5.442 -1.369 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.186 6.969 -1.002 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -9.689 7.654 -1.314 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -9.981 7.535 -3.037 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -12.069 8.921 -3.980 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -10.190 9.687 -0.169 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -13.028 11.208 -3.950 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -11.155 11.965 -0.162 1.00 1.00 H new ATOM 0 HZ PHE A 11 -12.572 12.724 -2.044 1.00 1.00 H new ATOM 213 N LEU A 12 -11.828 6.505 -4.235 1.00 1.00 N ATOM 214 CA LEU A 12 -12.567 6.345 -5.473 1.00 1.00 C ATOM 215 C LEU A 12 -13.216 4.971 -5.491 1.00 1.00 C ATOM 216 O LEU A 12 -14.302 4.794 -6.004 1.00 1.00 O ATOM 217 CB LEU A 12 -11.598 6.489 -6.669 1.00 1.00 C ATOM 218 CG LEU A 12 -11.041 7.937 -6.786 1.00 1.00 C ATOM 219 CD1 LEU A 12 -9.920 7.959 -7.847 1.00 1.00 C ATOM 220 CD2 LEU A 12 -12.158 8.951 -7.190 1.00 1.00 C ATOM 0 H LEU A 12 -10.827 6.660 -4.358 1.00 1.00 H new ATOM 0 HA LEU A 12 -13.341 7.109 -5.547 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.771 5.789 -6.554 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -12.115 6.222 -7.591 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.653 8.236 -5.812 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.523 8.970 -7.936 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -9.121 7.281 -7.546 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.323 7.641 -8.809 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -11.732 9.952 -7.262 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -12.578 8.665 -8.154 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.945 8.945 -6.436 1.00 1.00 H new ATOM 232 N GLY A 13 -12.543 4.005 -4.898 1.00 1.00 N ATOM 233 CA GLY A 13 -13.055 2.638 -4.850 1.00 1.00 C ATOM 234 C GLY A 13 -14.498 2.595 -4.349 1.00 1.00 C ATOM 235 O GLY A 13 -15.333 1.886 -4.903 1.00 1.00 O ATOM 0 H GLY A 13 -11.640 4.135 -4.441 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -13.001 2.194 -5.844 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.424 2.035 -4.197 1.00 1.00 H new ATOM 239 N GLY A 14 -14.790 3.370 -3.306 1.00 1.00 N ATOM 240 CA GLY A 14 -16.145 3.434 -2.745 1.00 1.00 C ATOM 241 C GLY A 14 -17.034 4.432 -3.498 1.00 1.00 C ATOM 242 O GLY A 14 -18.174 4.125 -3.846 1.00 1.00 O ATOM 0 H GLY A 14 -14.110 3.963 -2.830 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.600 2.444 -2.782 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.089 3.720 -1.695 1.00 1.00 H new ATOM 246 N ILE A 15 -16.510 5.644 -3.706 1.00 1.00 N ATOM 247 CA ILE A 15 -17.258 6.725 -4.373 1.00 1.00 C ATOM 248 C ILE A 15 -17.465 6.464 -5.863 1.00 1.00 C ATOM 249 O ILE A 15 -18.556 6.683 -6.376 1.00 1.00 O ATOM 250 CB ILE A 15 -16.516 8.098 -4.149 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.657 8.588 -2.647 1.00 1.00 C ATOM 252 CG2 ILE A 15 -17.067 9.198 -5.114 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.560 7.988 -1.757 1.00 1.00 C ATOM 0 H ILE A 15 -15.566 5.906 -3.422 1.00 1.00 H new ATOM 0 HA ILE A 15 -18.250 6.764 -3.924 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.461 7.934 -4.366 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -16.602 9.676 -2.611 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -17.636 8.305 -2.261 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.538 10.135 -4.938 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.916 8.884 -6.147 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -18.132 9.343 -4.931 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.686 8.344 -0.735 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -15.632 6.901 -1.774 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -14.582 8.293 -2.130 1.00 1.00 H new ATOM 265 N VAL A 16 -16.422 6.061 -6.575 1.00 1.00 N ATOM 266 CA VAL A 16 -16.552 5.868 -8.025 1.00 1.00 C ATOM 267 C VAL A 16 -17.672 4.869 -8.349 1.00 1.00 C ATOM 268 O VAL A 16 -18.342 4.993 -9.363 1.00 1.00 O ATOM 269 CB VAL A 16 -15.180 5.437 -8.626 1.00 1.00 C ATOM 270 CG1 VAL A 16 -14.960 3.891 -8.528 1.00 1.00 C ATOM 271 CG2 VAL A 16 -15.069 5.900 -10.099 1.00 1.00 C ATOM 0 H VAL A 16 -15.497 5.864 -6.192 1.00 1.00 H new ATOM 0 HA VAL A 16 -16.836 6.813 -8.489 1.00 1.00 H new ATOM 0 HB VAL A 16 -14.399 5.919 -8.038 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -13.992 3.633 -8.958 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -14.985 3.585 -7.482 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -15.749 3.376 -9.076 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -14.106 5.592 -10.506 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -15.871 5.449 -10.684 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -15.152 6.986 -10.146 1.00 1.00 H new ATOM 281 N ARG A 17 -17.898 3.908 -7.459 1.00 1.00 N ATOM 282 CA ARG A 17 -18.977 2.940 -7.656 1.00 1.00 C ATOM 283 C ARG A 17 -20.304 3.681 -7.580 1.00 1.00 C ATOM 284 O ARG A 17 -21.245 3.373 -8.308 1.00 1.00 O ATOM 285 CB ARG A 17 -18.907 1.840 -6.578 1.00 1.00 C ATOM 286 CG ARG A 17 -17.683 0.937 -6.822 1.00 1.00 C ATOM 287 CD ARG A 17 -17.582 -0.114 -5.710 1.00 1.00 C ATOM 288 NE ARG A 17 -16.431 -0.989 -5.936 1.00 1.00 N ATOM 289 CZ ARG A 17 -16.115 -1.966 -5.083 1.00 1.00 C ATOM 290 NH1 ARG A 17 -16.831 -2.161 -4.006 1.00 1.00 N ATOM 291 NH2 ARG A 17 -15.089 -2.734 -5.325 1.00 1.00 N ATOM 0 H ARG A 17 -17.357 3.777 -6.604 1.00 1.00 H new ATOM 0 HA ARG A 17 -18.879 2.460 -8.630 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -18.843 2.293 -5.589 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -19.819 1.243 -6.597 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -17.769 0.447 -7.792 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -16.775 1.539 -6.849 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.487 0.379 -4.743 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -18.496 -0.707 -5.677 1.00 1.00 H new ATOM 0 HE ARG A 17 -15.856 -0.849 -6.766 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -17.636 -1.565 -3.814 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -16.584 -2.909 -3.358 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -14.529 -2.588 -6.165 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -14.846 -3.481 -4.674 1.00 1.00 H new ATOM 305 N ALA A 18 -20.358 4.682 -6.698 1.00 1.00 N ATOM 306 CA ALA A 18 -21.571 5.487 -6.546 1.00 1.00 C ATOM 307 C ALA A 18 -21.859 6.231 -7.849 1.00 1.00 C ATOM 308 O ALA A 18 -23.009 6.350 -8.271 1.00 1.00 O ATOM 309 CB ALA A 18 -21.416 6.496 -5.390 1.00 1.00 C ATOM 0 H ALA A 18 -19.587 4.952 -6.086 1.00 1.00 H new ATOM 0 HA ALA A 18 -22.403 4.823 -6.313 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -22.329 7.084 -5.295 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -21.232 5.958 -4.460 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.577 7.160 -5.597 1.00 1.00 H new ATOM 315 N MET A 19 -20.794 6.723 -8.483 1.00 1.00 N ATOM 316 CA MET A 19 -20.933 7.452 -9.748 1.00 1.00 C ATOM 317 C MET A 19 -21.566 6.547 -10.803 1.00 1.00 C ATOM 318 O MET A 19 -22.514 6.927 -11.490 1.00 1.00 O ATOM 319 CB MET A 19 -19.542 7.887 -10.259 1.00 1.00 C ATOM 320 CG MET A 19 -18.794 8.718 -9.201 1.00 1.00 C ATOM 321 SD MET A 19 -19.545 10.362 -9.045 1.00 1.00 S ATOM 322 CE MET A 19 -18.078 11.247 -8.445 1.00 1.00 C ATOM 0 H MET A 19 -19.835 6.633 -8.148 1.00 1.00 H new ATOM 0 HA MET A 19 -21.561 8.326 -9.576 1.00 1.00 H new ATOM 0 HB2 MET A 19 -18.954 7.006 -10.515 1.00 1.00 H new ATOM 0 HB3 MET A 19 -19.654 8.472 -11.172 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.822 8.205 -8.240 1.00 1.00 H new ATOM 0 HG3 MET A 19 -17.745 8.815 -9.480 1.00 1.00 H new ATOM 0 HE1 MET A 19 -18.327 12.296 -8.282 1.00 1.00 H new ATOM 0 HE2 MET A 19 -17.744 10.803 -7.507 1.00 1.00 H new ATOM 0 HE3 MET A 19 -17.281 11.174 -9.185 1.00 1.00 H new ATOM 332 N LEU A 20 -21.014 5.343 -10.906 1.00 1.00 N ATOM 333 CA LEU A 20 -21.489 4.346 -11.856 1.00 1.00 C ATOM 334 C LEU A 20 -22.898 3.895 -11.488 1.00 1.00 C ATOM 335 O LEU A 20 -23.763 3.750 -12.352 1.00 1.00 O ATOM 336 CB LEU A 20 -20.528 3.144 -11.836 1.00 1.00 C ATOM 337 CG LEU A 20 -19.102 3.546 -12.311 1.00 1.00 C ATOM 338 CD1 LEU A 20 -18.178 2.319 -12.205 1.00 1.00 C ATOM 339 CD2 LEU A 20 -19.105 4.086 -13.774 1.00 1.00 C ATOM 0 H LEU A 20 -20.228 5.032 -10.335 1.00 1.00 H new ATOM 0 HA LEU A 20 -21.518 4.779 -12.856 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -20.475 2.736 -10.827 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -20.918 2.355 -12.479 1.00 1.00 H new ATOM 0 HG LEU A 20 -18.741 4.351 -11.671 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -17.175 2.589 -12.536 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -18.140 1.981 -11.170 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -18.564 1.517 -12.835 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -18.089 4.355 -14.065 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -19.483 3.315 -14.446 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -19.745 4.966 -13.836 1.00 1.00 H new ATOM 351 N GLY A 21 -23.120 3.680 -10.197 1.00 1.00 N ATOM 352 CA GLY A 21 -24.427 3.250 -9.712 1.00 1.00 C ATOM 353 C GLY A 21 -25.484 4.298 -10.037 1.00 1.00 C ATOM 354 O GLY A 21 -26.664 3.988 -10.171 1.00 1.00 O ATOM 0 H GLY A 21 -22.415 3.796 -9.469 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -24.697 2.298 -10.169 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -24.387 3.086 -8.635 1.00 1.00 H new ATOM 358 N SER A 22 -25.037 5.549 -10.163 1.00 1.00 N ATOM 359 CA SER A 22 -25.929 6.673 -10.482 1.00 1.00 C ATOM 360 C SER A 22 -26.069 6.829 -11.993 1.00 1.00 C ATOM 361 O SER A 22 -27.143 7.146 -12.506 1.00 1.00 O ATOM 362 CB SER A 22 -25.343 7.969 -9.904 1.00 1.00 C ATOM 363 OG SER A 22 -25.207 7.830 -8.496 1.00 1.00 O ATOM 0 H SER A 22 -24.058 5.813 -10.049 1.00 1.00 H new ATOM 0 HA SER A 22 -26.909 6.474 -10.048 1.00 1.00 H new ATOM 0 HB2 SER A 22 -24.374 8.178 -10.357 1.00 1.00 H new ATOM 0 HB3 SER A 22 -25.993 8.813 -10.138 1.00 1.00 H new ATOM 0 HG SER A 22 -24.573 7.109 -8.298 1.00 1.00 H new ATOM 369 N PHE A 23 -24.956 6.639 -12.689 1.00 1.00 N ATOM 370 CA PHE A 23 -24.911 6.790 -14.134 1.00 1.00 C ATOM 371 C PHE A 23 -25.786 5.749 -14.834 1.00 1.00 C ATOM 372 O PHE A 23 -26.580 6.078 -15.717 1.00 1.00 O ATOM 373 CB PHE A 23 -23.443 6.649 -14.581 1.00 1.00 C ATOM 374 CG PHE A 23 -23.287 7.150 -16.010 1.00 1.00 C ATOM 375 CD1 PHE A 23 -23.368 8.528 -16.247 1.00 1.00 C ATOM 376 CD2 PHE A 23 -23.068 6.266 -17.080 1.00 1.00 C ATOM 377 CE1 PHE A 23 -23.230 9.027 -17.547 1.00 1.00 C ATOM 378 CE2 PHE A 23 -22.930 6.767 -18.382 1.00 1.00 C ATOM 379 CZ PHE A 23 -23.010 8.147 -18.615 1.00 1.00 C ATOM 0 H PHE A 23 -24.064 6.377 -12.269 1.00 1.00 H new ATOM 0 HA PHE A 23 -25.302 7.770 -14.409 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -22.794 7.217 -13.914 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -23.132 5.606 -14.516 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -23.537 9.207 -15.424 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -23.006 5.203 -16.900 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -23.293 10.090 -17.727 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -22.762 6.089 -19.206 1.00 1.00 H new ATOM 0 HZ PHE A 23 -22.902 8.532 -19.618 1.00 1.00 H new ATOM 389 N ARG A 24 -25.626 4.489 -14.425 1.00 1.00 N ATOM 390 CA ARG A 24 -26.382 3.364 -14.990 1.00 1.00 C ATOM 391 C ARG A 24 -26.497 3.457 -16.522 1.00 1.00 C ATOM 392 O ARG A 24 -25.755 4.199 -17.163 1.00 1.00 O ATOM 393 CB ARG A 24 -27.784 3.280 -14.336 1.00 1.00 C ATOM 394 CG ARG A 24 -27.672 3.551 -12.814 1.00 1.00 C ATOM 395 CD ARG A 24 -28.995 3.209 -12.107 1.00 1.00 C ATOM 396 NE ARG A 24 -30.072 4.069 -12.604 1.00 1.00 N ATOM 397 CZ ARG A 24 -31.346 3.881 -12.244 1.00 1.00 C ATOM 398 NH1 ARG A 24 -31.669 2.905 -11.436 1.00 1.00 N ATOM 399 NH2 ARG A 24 -32.273 4.675 -12.704 1.00 1.00 N ATOM 0 H ARG A 24 -24.970 4.217 -13.693 1.00 1.00 H new ATOM 0 HA ARG A 24 -25.832 2.450 -14.767 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -28.454 4.007 -14.796 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -28.217 2.295 -14.508 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -26.863 2.956 -12.391 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -27.421 4.598 -12.642 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -29.247 2.162 -12.278 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -28.884 3.338 -11.030 1.00 1.00 H new ATOM 0 HE ARG A 24 -29.844 4.832 -13.242 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -30.947 2.281 -11.076 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -32.643 2.768 -11.166 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -32.025 5.436 -13.336 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -33.246 4.535 -12.432 1.00 1.00 H new ATOM 413 N LYS A 25 -27.430 2.691 -17.091 1.00 1.00 N ATOM 414 CA LYS A 25 -27.639 2.683 -18.544 1.00 1.00 C ATOM 415 C LYS A 25 -26.335 2.353 -19.277 1.00 1.00 C ATOM 416 O LYS A 25 -25.352 1.939 -18.661 1.00 1.00 O ATOM 417 CB LYS A 25 -28.172 4.054 -19.023 1.00 1.00 C ATOM 418 CG LYS A 25 -29.441 4.492 -18.239 1.00 1.00 C ATOM 419 CD LYS A 25 -30.664 3.618 -18.599 1.00 1.00 C ATOM 420 CE LYS A 25 -31.924 4.176 -17.915 1.00 1.00 C ATOM 421 NZ LYS A 25 -32.206 5.542 -18.441 1.00 1.00 N ATOM 0 H LYS A 25 -28.051 2.070 -16.572 1.00 1.00 H new ATOM 0 HA LYS A 25 -28.377 1.914 -18.773 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -27.394 4.808 -18.903 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -28.403 4.001 -20.087 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -29.248 4.425 -17.168 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -29.662 5.536 -18.459 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -30.804 3.600 -19.680 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -30.493 2.589 -18.282 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -32.774 3.519 -18.101 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -31.780 4.212 -16.835 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -33.216 5.759 -18.319 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -31.636 6.239 -17.920 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -31.963 5.582 -19.451 1.00 1.00 H new ATOM 435 N ASP A 26 -26.339 2.536 -20.596 1.00 1.00 N ATOM 436 CA ASP A 26 -25.155 2.255 -21.409 1.00 1.00 C ATOM 437 C ASP A 26 -23.994 3.156 -20.989 1.00 1.00 C ATOM 438 O ASP A 26 -24.092 4.354 -21.204 1.00 1.00 O ATOM 439 CB ASP A 26 -25.477 2.485 -22.894 1.00 1.00 C ATOM 440 CG ASP A 26 -26.592 1.546 -23.353 1.00 1.00 C ATOM 441 OD1 ASP A 26 -26.741 0.489 -22.760 1.00 1.00 O ATOM 442 OD2 ASP A 26 -27.277 1.896 -24.299 1.00 1.00 O ATOM 0 H ASP A 26 -27.143 2.876 -21.123 1.00 1.00 H new ATOM 0 HA ASP A 26 -24.866 1.215 -21.257 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -25.779 3.521 -23.050 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -24.583 2.319 -23.496 1.00 1.00 H new TER 447 ASP A 26