USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 hydrogens (31 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 11 NLE HN2 : A 11 NLE N : A 10 VAL C :(H bumps) USER MOD NoAdj-H: A 11 NLE H : A 11 NLE N : A 10 VAL C :(H bumps) USER MOD NoAdj-H: A 22 ABA HN2 : A 22 ABA N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 ABA H : A 22 ABA N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 26 NLE HN2 : A 26 NLE N : A 25 LEU C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -176:sc= 0 (180deg=-0.019) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 77:sc= 0.0836 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.765 K(o=0.76,f=-1.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0278 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.579 8.064 -6.909 1.00 0.00 N ATOM 2 CA VAL A 1 17.972 7.453 -5.691 1.00 0.00 C ATOM 3 C VAL A 1 18.584 8.028 -4.409 1.00 0.00 C ATOM 4 O VAL A 1 19.715 8.512 -4.423 1.00 0.00 O ATOM 5 CB VAL A 1 18.055 5.907 -5.671 1.00 0.00 C ATOM 6 CG1 VAL A 1 17.169 5.281 -6.756 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.478 5.345 -5.817 1.00 0.00 C ATOM 0 H1 VAL A 1 18.096 7.703 -7.756 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.477 9.098 -6.866 1.00 0.00 H new ATOM 0 H3 VAL A 1 19.588 7.818 -6.955 1.00 0.00 H new ATOM 0 HA VAL A 1 16.915 7.716 -5.731 1.00 0.00 H new ATOM 0 HB VAL A 1 17.696 5.633 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 1 17.252 4.195 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 1 16.132 5.572 -6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 1 17.493 5.630 -7.736 1.00 0.00 H new ATOM 0 HG21 VAL A 1 19.443 4.256 -5.793 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.903 5.673 -6.765 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.098 5.707 -4.997 1.00 0.00 H new ATOM 19 N VAL A 2 17.851 7.943 -3.290 1.00 0.00 N ATOM 20 CA VAL A 2 18.298 8.338 -1.927 1.00 0.00 C ATOM 21 C VAL A 2 18.094 7.211 -0.895 1.00 0.00 C ATOM 22 O VAL A 2 18.038 7.449 0.311 1.00 0.00 O ATOM 23 CB VAL A 2 17.634 9.661 -1.472 1.00 0.00 C ATOM 24 CG1 VAL A 2 17.989 10.822 -2.409 1.00 0.00 C ATOM 25 CG2 VAL A 2 16.104 9.570 -1.371 1.00 0.00 C ATOM 0 H VAL A 2 16.896 7.586 -3.299 1.00 0.00 H new ATOM 0 HA VAL A 2 19.372 8.515 -1.986 1.00 0.00 H new ATOM 0 HB VAL A 2 18.033 9.847 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.505 11.734 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.070 10.965 -2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.645 10.594 -3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.703 10.531 -1.047 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.690 9.314 -2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.832 8.801 -0.648 1.00 0.00 H new ATOM 35 N PHE A 3 17.930 5.971 -1.377 1.00 0.00 N ATOM 36 CA PHE A 3 17.548 4.766 -0.622 1.00 0.00 C ATOM 37 C PHE A 3 16.372 4.965 0.366 1.00 0.00 C ATOM 38 O PHE A 3 16.314 4.352 1.434 1.00 0.00 O ATOM 39 CB PHE A 3 18.803 4.103 -0.023 1.00 0.00 C ATOM 40 CG PHE A 3 18.718 2.587 0.026 1.00 0.00 C ATOM 41 CD1 PHE A 3 18.566 1.911 1.253 1.00 0.00 C ATOM 42 CD2 PHE A 3 18.785 1.849 -1.173 1.00 0.00 C ATOM 43 CE1 PHE A 3 18.477 0.506 1.277 1.00 0.00 C ATOM 44 CE2 PHE A 3 18.692 0.446 -1.150 1.00 0.00 C ATOM 45 CZ PHE A 3 18.538 -0.225 0.077 1.00 0.00 C ATOM 0 H PHE A 3 18.069 5.768 -2.367 1.00 0.00 H new ATOM 0 HA PHE A 3 17.116 4.057 -1.328 1.00 0.00 H new ATOM 0 HB2 PHE A 3 19.674 4.392 -0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 3 18.960 4.484 0.986 1.00 0.00 H new ATOM 0 HD1 PHE A 3 18.518 2.471 2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 3 18.908 2.364 -2.114 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.362 -0.011 2.218 1.00 0.00 H new ATOM 0 HE2 PHE A 3 18.739 -0.115 -2.072 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.467 -1.302 0.097 1.00 0.00 H new ATOM 55 N TYR A 4 15.423 5.829 -0.017 1.00 0.00 N ATOM 56 CA TYR A 4 14.137 6.098 0.651 1.00 0.00 C ATOM 57 C TYR A 4 14.216 6.576 2.117 1.00 0.00 C ATOM 58 O TYR A 4 13.206 6.555 2.823 1.00 0.00 O ATOM 59 CB TYR A 4 13.201 4.887 0.458 1.00 0.00 C ATOM 60 CG TYR A 4 13.121 4.396 -0.977 1.00 0.00 C ATOM 61 CD1 TYR A 4 12.320 5.082 -1.911 1.00 0.00 C ATOM 62 CD2 TYR A 4 13.891 3.289 -1.392 1.00 0.00 C ATOM 63 CE1 TYR A 4 12.294 4.668 -3.257 1.00 0.00 C ATOM 64 CE2 TYR A 4 13.873 2.875 -2.738 1.00 0.00 C ATOM 65 CZ TYR A 4 13.073 3.567 -3.676 1.00 0.00 C ATOM 66 OH TYR A 4 13.052 3.181 -4.982 1.00 0.00 O ATOM 0 H TYR A 4 15.538 6.397 -0.856 1.00 0.00 H new ATOM 0 HA TYR A 4 13.715 6.973 0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 4 13.544 4.070 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 4 12.200 5.156 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.725 5.926 -1.595 1.00 0.00 H new ATOM 0 HD2 TYR A 4 14.497 2.757 -0.674 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.677 5.194 -3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.469 2.031 -3.053 1.00 0.00 H new ATOM 0 HH TYR A 4 13.643 2.409 -5.105 1.00 0.00 H new ATOM 76 N VAL A 5 15.383 7.040 2.588 1.00 0.00 N ATOM 77 CA VAL A 5 15.619 7.401 4.005 1.00 0.00 C ATOM 78 C VAL A 5 14.627 8.428 4.567 1.00 0.00 C ATOM 79 O VAL A 5 14.207 8.306 5.718 1.00 0.00 O ATOM 80 CB VAL A 5 17.070 7.867 4.257 1.00 0.00 C ATOM 81 CG1 VAL A 5 18.068 6.746 3.945 1.00 0.00 C ATOM 82 CG2 VAL A 5 17.470 9.122 3.466 1.00 0.00 C ATOM 0 H VAL A 5 16.201 7.179 1.995 1.00 0.00 H new ATOM 0 HA VAL A 5 15.449 6.473 4.550 1.00 0.00 H new ATOM 0 HB VAL A 5 17.104 8.126 5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 5 19.082 7.100 4.131 1.00 0.00 H new ATOM 0 HG12 VAL A 5 17.861 5.887 4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 5 17.971 6.453 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 5 18.502 9.385 3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.377 8.924 2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.815 9.949 3.740 1.00 0.00 H new ATOM 92 N ALA A 6 14.197 9.405 3.757 1.00 0.00 N ATOM 93 CA ALA A 6 13.180 10.386 4.140 1.00 0.00 C ATOM 94 C ALA A 6 11.782 9.754 4.275 1.00 0.00 C ATOM 95 O ALA A 6 11.091 9.982 5.268 1.00 0.00 O ATOM 96 CB ALA A 6 13.186 11.520 3.105 1.00 0.00 C ATOM 0 H ALA A 6 14.551 9.535 2.809 1.00 0.00 H new ATOM 0 HA ALA A 6 13.423 10.783 5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.434 12.262 3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.169 11.990 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.959 11.114 2.119 1.00 0.00 H new ATOM 102 N LEU A 7 11.383 8.904 3.322 1.00 0.00 N ATOM 103 CA LEU A 7 10.105 8.182 3.344 1.00 0.00 C ATOM 104 C LEU A 7 9.993 7.306 4.611 1.00 0.00 C ATOM 105 O LEU A 7 8.989 7.336 5.320 1.00 0.00 O ATOM 106 CB LEU A 7 9.978 7.357 2.043 1.00 0.00 C ATOM 107 CG LEU A 7 8.545 7.234 1.486 1.00 0.00 C ATOM 108 CD1 LEU A 7 8.583 6.447 0.175 1.00 0.00 C ATOM 109 CD2 LEU A 7 7.566 6.531 2.428 1.00 0.00 C ATOM 0 H LEU A 7 11.949 8.695 2.499 1.00 0.00 H new ATOM 0 HA LEU A 7 9.275 8.888 3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.611 7.811 1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.368 6.356 2.226 1.00 0.00 H new ATOM 0 HG LEU A 7 8.187 8.254 1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.573 6.356 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.212 6.970 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.991 5.453 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.582 6.486 1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.919 5.520 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.499 7.086 3.364 1.00 0.00 H new ATOM 121 N THR A 8 11.071 6.599 4.950 1.00 0.00 N ATOM 122 CA THR A 8 11.186 5.752 6.152 1.00 0.00 C ATOM 123 C THR A 8 11.167 6.541 7.480 1.00 0.00 C ATOM 124 O THR A 8 10.920 5.945 8.527 1.00 0.00 O ATOM 125 CB THR A 8 12.443 4.862 6.037 1.00 0.00 C ATOM 126 OG1 THR A 8 12.410 4.174 4.801 1.00 0.00 O ATOM 127 CG2 THR A 8 12.555 3.766 7.099 1.00 0.00 C ATOM 0 H THR A 8 11.918 6.595 4.382 1.00 0.00 H new ATOM 0 HA THR A 8 10.295 5.125 6.189 1.00 0.00 H new ATOM 0 HB THR A 8 13.281 5.549 6.152 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.669 4.785 4.080 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.468 3.194 6.937 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.583 4.220 8.089 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.694 3.102 7.029 1.00 0.00 H new ATOM 135 N ALA A 9 11.361 7.870 7.467 1.00 0.00 N ATOM 136 CA ALA A 9 11.541 8.683 8.680 1.00 0.00 C ATOM 137 C ALA A 9 10.554 9.863 8.799 1.00 0.00 C ATOM 138 O ALA A 9 9.661 9.821 9.648 1.00 0.00 O ATOM 139 CB ALA A 9 13.006 9.142 8.737 1.00 0.00 C ATOM 0 H ALA A 9 11.398 8.415 6.606 1.00 0.00 H new ATOM 0 HA ALA A 9 11.308 8.061 9.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.163 9.747 9.630 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.659 8.270 8.770 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.236 9.735 7.852 1.00 0.00 H new ATOM 145 N VAL A 10 10.655 10.898 7.952 1.00 0.00 N ATOM 146 CA VAL A 10 9.754 12.074 7.987 1.00 0.00 C ATOM 147 C VAL A 10 8.354 11.797 7.420 1.00 0.00 C ATOM 148 O VAL A 10 7.427 12.566 7.686 1.00 0.00 O ATOM 149 CB VAL A 10 10.369 13.325 7.324 1.00 0.00 C ATOM 150 CG1 VAL A 10 11.564 13.834 8.141 1.00 0.00 C ATOM 151 CG2 VAL A 10 10.824 13.108 5.877 1.00 0.00 C ATOM 0 H VAL A 10 11.363 10.949 7.220 1.00 0.00 H new ATOM 0 HA VAL A 10 9.632 12.285 9.049 1.00 0.00 H new ATOM 0 HB VAL A 10 9.565 14.061 7.303 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.985 14.716 7.659 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.233 14.093 9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.324 13.055 8.199 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.244 14.034 5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.582 12.325 5.847 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.970 12.810 5.268 1.00 0.00 H new HETATM 161 N NLE A 11 8.177 10.668 6.721 1.00 0.00 N HETATM 162 CA NLE A 11 6.874 10.087 6.351 1.00 0.00 C HETATM 163 C NLE A 11 6.624 8.734 7.055 1.00 0.00 C HETATM 164 O NLE A 11 5.798 7.941 6.606 1.00 0.00 O HETATM 165 CB NLE A 11 6.733 9.981 4.822 1.00 0.00 C HETATM 166 CG NLE A 11 6.849 11.331 4.095 1.00 0.00 C HETATM 167 CD NLE A 11 6.724 11.208 2.568 1.00 0.00 C HETATM 168 CE NLE A 11 5.357 10.697 2.094 1.00 0.00 C HETATM 0 HG3 NLE A 11 6.074 12.003 4.464 1.00 0.00 H new HETATM 0 HG2 NLE A 11 7.809 11.787 4.339 1.00 0.00 H new HETATM 0 HE3 NLE A 11 5.173 9.708 2.513 1.00 0.00 H new HETATM 0 HE2 NLE A 11 4.577 11.382 2.427 1.00 0.00 H new HETATM 0 HE1 NLE A 11 5.348 10.638 1.006 1.00 0.00 H new HETATM 0 HD3 NLE A 11 6.912 12.183 2.118 1.00 0.00 H new HETATM 0 HD2 NLE A 11 7.499 10.534 2.203 1.00 0.00 H new HETATM 0 HB3 NLE A 11 7.500 9.306 4.441 1.00 0.00 H new HETATM 0 HB2 NLE A 11 5.768 9.533 4.585 1.00 0.00 H new HETATM 0 HA NLE A 11 6.097 10.765 6.704 1.00 0.00 H new ATOM 180 N VAL A 12 7.330 8.477 8.166 1.00 0.00 N ATOM 181 CA VAL A 12 7.164 7.341 9.103 1.00 0.00 C ATOM 182 C VAL A 12 6.975 5.952 8.460 1.00 0.00 C ATOM 183 O VAL A 12 6.249 5.103 8.983 1.00 0.00 O ATOM 184 CB VAL A 12 6.109 7.657 10.194 1.00 0.00 C ATOM 185 CG1 VAL A 12 6.510 8.903 11.000 1.00 0.00 C ATOM 186 CG2 VAL A 12 4.683 7.874 9.662 1.00 0.00 C ATOM 0 H VAL A 12 8.086 9.096 8.459 1.00 0.00 H new ATOM 0 HA VAL A 12 8.135 7.243 9.588 1.00 0.00 H new ATOM 0 HB VAL A 12 6.092 6.765 10.821 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.754 9.104 11.759 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.472 8.730 11.483 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.589 9.760 10.331 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.013 8.089 10.494 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.678 8.713 8.966 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.346 6.974 9.148 1.00 0.00 H new ATOM 196 N ALA A 13 7.632 5.710 7.320 1.00 0.00 N ATOM 197 CA ALA A 13 7.518 4.496 6.504 1.00 0.00 C ATOM 198 C ALA A 13 6.079 4.178 6.036 1.00 0.00 C ATOM 199 O ALA A 13 5.724 3.011 5.866 1.00 0.00 O ATOM 200 CB ALA A 13 8.221 3.325 7.216 1.00 0.00 C ATOM 0 H ALA A 13 8.286 6.385 6.924 1.00 0.00 H new ATOM 0 HA ALA A 13 8.039 4.678 5.564 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.135 2.425 6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.274 3.566 7.360 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.752 3.154 8.185 1.00 0.00 H new ATOM 206 N VAL A 14 5.244 5.203 5.804 1.00 0.00 N ATOM 207 CA VAL A 14 3.839 5.076 5.361 1.00 0.00 C ATOM 208 C VAL A 14 3.642 4.133 4.163 1.00 0.00 C ATOM 209 O VAL A 14 2.640 3.424 4.107 1.00 0.00 O ATOM 210 CB VAL A 14 3.215 6.467 5.113 1.00 0.00 C ATOM 211 CG1 VAL A 14 3.823 7.205 3.911 1.00 0.00 C ATOM 212 CG2 VAL A 14 1.695 6.397 4.935 1.00 0.00 C ATOM 0 H VAL A 14 5.533 6.174 5.922 1.00 0.00 H new ATOM 0 HA VAL A 14 3.303 4.598 6.181 1.00 0.00 H new ATOM 0 HB VAL A 14 3.450 7.035 6.013 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.338 8.174 3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.891 7.351 4.076 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.673 6.614 3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.302 7.399 4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.458 5.763 4.081 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.242 5.979 5.834 1.00 0.00 H new ATOM 222 N ALA A 15 4.617 4.048 3.249 1.00 0.00 N ATOM 223 CA ALA A 15 4.600 3.128 2.108 1.00 0.00 C ATOM 224 C ALA A 15 4.464 1.638 2.497 1.00 0.00 C ATOM 225 O ALA A 15 3.827 0.879 1.767 1.00 0.00 O ATOM 226 CB ALA A 15 5.863 3.368 1.273 1.00 0.00 C ATOM 0 H ALA A 15 5.455 4.628 3.284 1.00 0.00 H new ATOM 0 HA ALA A 15 3.704 3.343 1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.868 2.692 0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.875 4.399 0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.745 3.184 1.886 1.00 0.00 H new ATOM 232 N LEU A 16 5.006 1.216 3.649 1.00 0.00 N ATOM 233 CA LEU A 16 4.862 -0.152 4.171 1.00 0.00 C ATOM 234 C LEU A 16 3.401 -0.456 4.535 1.00 0.00 C ATOM 235 O LEU A 16 2.835 -1.460 4.099 1.00 0.00 O ATOM 236 CB LEU A 16 5.788 -0.308 5.395 1.00 0.00 C ATOM 237 CG LEU A 16 5.730 -1.682 6.090 1.00 0.00 C ATOM 238 CD1 LEU A 16 6.190 -2.820 5.176 1.00 0.00 C ATOM 239 CD2 LEU A 16 6.620 -1.668 7.332 1.00 0.00 C ATOM 0 H LEU A 16 5.563 1.822 4.252 1.00 0.00 H new ATOM 0 HA LEU A 16 5.150 -0.869 3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.815 -0.121 5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.533 0.461 6.124 1.00 0.00 H new ATOM 0 HG LEU A 16 4.688 -1.860 6.356 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.130 -3.766 5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.548 -2.862 4.296 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.220 -2.644 4.866 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.577 -2.641 7.821 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.648 -1.454 7.040 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.271 -0.899 8.021 1.00 0.00 H new ATOM 251 N TYR A 17 2.777 0.432 5.310 1.00 0.00 N ATOM 252 CA TYR A 17 1.386 0.302 5.753 1.00 0.00 C ATOM 253 C TYR A 17 0.388 0.491 4.598 1.00 0.00 C ATOM 254 O TYR A 17 -0.634 -0.194 4.553 1.00 0.00 O ATOM 255 CB TYR A 17 1.134 1.290 6.901 1.00 0.00 C ATOM 256 CG TYR A 17 2.133 1.148 8.040 1.00 0.00 C ATOM 257 CD1 TYR A 17 2.061 0.038 8.908 1.00 0.00 C ATOM 258 CD2 TYR A 17 3.169 2.088 8.196 1.00 0.00 C ATOM 259 CE1 TYR A 17 3.026 -0.132 9.919 1.00 0.00 C ATOM 260 CE2 TYR A 17 4.134 1.926 9.208 1.00 0.00 C ATOM 261 CZ TYR A 17 4.067 0.812 10.073 1.00 0.00 C ATOM 262 OH TYR A 17 4.996 0.640 11.052 1.00 0.00 O ATOM 0 H TYR A 17 3.232 1.278 5.654 1.00 0.00 H new ATOM 0 HA TYR A 17 1.224 -0.713 6.116 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.177 2.308 6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.126 1.139 7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.264 -0.683 8.797 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.224 2.940 7.534 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.971 -0.986 10.578 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.925 2.653 9.323 1.00 0.00 H new ATOM 0 HH TYR A 17 5.643 1.376 11.022 1.00 0.00 H new ATOM 272 N ALA A 18 0.716 1.351 3.627 1.00 0.00 N ATOM 273 CA ALA A 18 -0.012 1.482 2.368 1.00 0.00 C ATOM 274 C ALA A 18 0.048 0.188 1.538 1.00 0.00 C ATOM 275 O ALA A 18 -1.000 -0.339 1.174 1.00 0.00 O ATOM 276 CB ALA A 18 0.540 2.683 1.591 1.00 0.00 C ATOM 0 H ALA A 18 1.511 1.986 3.700 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.066 1.655 2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.000 2.786 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.413 3.589 2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.600 2.528 1.387 1.00 0.00 H new ATOM 282 N TYR A 19 1.232 -0.394 1.302 1.00 0.00 N ATOM 283 CA TYR A 19 1.361 -1.703 0.638 1.00 0.00 C ATOM 284 C TYR A 19 0.572 -2.799 1.375 1.00 0.00 C ATOM 285 O TYR A 19 -0.100 -3.617 0.744 1.00 0.00 O ATOM 286 CB TYR A 19 2.846 -2.076 0.505 1.00 0.00 C ATOM 287 CG TYR A 19 3.093 -3.344 -0.295 1.00 0.00 C ATOM 288 CD1 TYR A 19 3.149 -4.595 0.351 1.00 0.00 C ATOM 289 CD2 TYR A 19 3.257 -3.270 -1.693 1.00 0.00 C ATOM 290 CE1 TYR A 19 3.359 -5.770 -0.397 1.00 0.00 C ATOM 291 CE2 TYR A 19 3.474 -4.442 -2.444 1.00 0.00 C ATOM 292 CZ TYR A 19 3.522 -5.696 -1.798 1.00 0.00 C ATOM 293 OH TYR A 19 3.723 -6.835 -2.516 1.00 0.00 O ATOM 0 H TYR A 19 2.124 0.025 1.564 1.00 0.00 H new ATOM 0 HA TYR A 19 0.928 -1.624 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.377 -1.250 0.032 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.270 -2.198 1.501 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.031 -4.653 1.423 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.216 -2.312 -2.190 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.395 -6.728 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.604 -4.381 -3.514 1.00 0.00 H new ATOM 0 HH TYR A 19 3.815 -6.611 -3.466 1.00 0.00 H new ATOM 303 N GLY A 20 0.550 -2.748 2.710 1.00 0.00 N ATOM 304 CA GLY A 20 -0.231 -3.624 3.589 1.00 0.00 C ATOM 305 C GLY A 20 -1.762 -3.541 3.479 1.00 0.00 C ATOM 306 O GLY A 20 -2.445 -4.256 4.216 1.00 0.00 O ATOM 0 H GLY A 20 1.100 -2.065 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.067 -4.654 3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.047 -3.404 4.620 1.00 0.00 H new ATOM 310 N LEU A 21 -2.309 -2.717 2.573 1.00 0.00 N ATOM 311 CA LEU A 21 -3.735 -2.711 2.208 1.00 0.00 C ATOM 312 C LEU A 21 -4.005 -2.472 0.708 1.00 0.00 C ATOM 313 O LEU A 21 -4.976 -3.006 0.173 1.00 0.00 O ATOM 314 CB LEU A 21 -4.493 -1.738 3.135 1.00 0.00 C ATOM 315 CG LEU A 21 -4.199 -0.232 2.965 1.00 0.00 C ATOM 316 CD1 LEU A 21 -5.160 0.434 1.975 1.00 0.00 C ATOM 317 CD2 LEU A 21 -4.364 0.484 4.307 1.00 0.00 C ATOM 0 H LEU A 21 -1.763 -2.023 2.063 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.124 -3.717 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.562 -1.893 2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.271 -2.012 4.167 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.179 -0.152 2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.916 1.493 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.065 -0.043 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.184 0.326 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.155 1.546 4.181 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.385 0.355 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.669 0.061 5.033 1.00 0.00 H new HETATM 329 N ABA A 22 -3.130 -1.740 0.011 1.00 0.00 N HETATM 330 CA ABA A 22 -3.173 -1.538 -1.444 1.00 0.00 C HETATM 331 C ABA A 22 -2.668 -2.757 -2.237 1.00 0.00 C HETATM 332 O ABA A 22 -2.947 -2.869 -3.431 1.00 0.00 O HETATM 333 CB ABA A 22 -2.362 -0.287 -1.826 1.00 0.00 C HETATM 334 CG ABA A 22 -2.947 1.004 -1.238 1.00 0.00 C HETATM 0 HG3 ABA A 22 -2.960 0.935 -0.150 1.00 0.00 H new HETATM 0 HG2 ABA A 22 -3.964 1.142 -1.605 1.00 0.00 H new HETATM 0 HG1 ABA A 22 -2.333 1.852 -1.541 1.00 0.00 H new HETATM 0 HB3 ABA A 22 -2.324 -0.202 -2.912 1.00 0.00 H new HETATM 0 HB2 ABA A 22 -1.335 -0.406 -1.480 1.00 0.00 H new HETATM 0 HA ABA A 22 -4.220 -1.400 -1.713 1.00 0.00 H new ATOM 342 N PHE A 23 -1.962 -3.689 -1.580 1.00 0.00 N ATOM 343 CA PHE A 23 -1.481 -4.947 -2.164 1.00 0.00 C ATOM 344 C PHE A 23 -1.743 -6.153 -1.253 1.00 0.00 C ATOM 345 O PHE A 23 -2.253 -7.164 -1.743 1.00 0.00 O ATOM 346 CB PHE A 23 0.018 -4.831 -2.497 1.00 0.00 C ATOM 347 CG PHE A 23 0.312 -4.790 -3.983 1.00 0.00 C ATOM 348 CD1 PHE A 23 0.296 -5.982 -4.732 1.00 0.00 C ATOM 349 CD2 PHE A 23 0.601 -3.569 -4.621 1.00 0.00 C ATOM 350 CE1 PHE A 23 0.574 -5.957 -6.110 1.00 0.00 C ATOM 351 CE2 PHE A 23 0.879 -3.543 -6.001 1.00 0.00 C ATOM 352 CZ PHE A 23 0.867 -4.737 -6.744 1.00 0.00 C ATOM 0 H PHE A 23 -1.703 -3.584 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.043 -5.120 -3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.415 -3.929 -2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.546 -5.676 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.069 -6.919 -4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.609 -2.651 -4.051 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.562 -6.874 -6.681 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.102 -2.606 -6.489 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.083 -4.717 -7.802 1.00 0.00 H new ATOM 362 N ARG A 24 -1.450 -6.049 0.056 1.00 0.00 N ATOM 363 CA ARG A 24 -1.623 -7.091 1.102 1.00 0.00 C ATOM 364 C ARG A 24 -1.236 -8.520 0.667 1.00 0.00 C ATOM 365 O ARG A 24 -1.865 -9.504 1.053 1.00 0.00 O ATOM 366 CB ARG A 24 -3.005 -6.947 1.788 1.00 0.00 C ATOM 367 CG ARG A 24 -4.261 -6.865 0.902 1.00 0.00 C ATOM 368 CD ARG A 24 -4.653 -8.170 0.200 1.00 0.00 C ATOM 369 NE ARG A 24 -5.868 -7.980 -0.618 1.00 0.00 N ATOM 370 CZ ARG A 24 -5.947 -7.707 -1.906 1.00 0.00 C ATOM 371 NH1 ARG A 24 -4.905 -7.569 -2.676 1.00 0.00 N ATOM 372 NH2 ARG A 24 -7.125 -7.558 -2.433 1.00 0.00 N ATOM 0 H ARG A 24 -1.063 -5.188 0.442 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.877 -6.903 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.130 -7.794 2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.976 -6.049 2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.099 -6.537 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.102 -6.098 0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.832 -8.509 -0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.827 -8.950 0.942 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.757 -8.071 -0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.967 -7.672 -2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.027 -7.358 -3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.959 -7.653 -1.853 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.216 -7.346 -3.427 1.00 0.00 H new ATOM 386 N LEU A 25 -0.202 -8.614 -0.175 1.00 0.00 N ATOM 387 CA LEU A 25 0.181 -9.817 -0.928 1.00 0.00 C ATOM 388 C LEU A 25 0.855 -10.909 -0.066 1.00 0.00 C ATOM 389 O LEU A 25 0.880 -12.079 -0.451 1.00 0.00 O ATOM 390 CB LEU A 25 1.105 -9.352 -2.073 1.00 0.00 C ATOM 391 CG LEU A 25 1.297 -10.354 -3.228 1.00 0.00 C ATOM 392 CD1 LEU A 25 -0.006 -10.618 -3.990 1.00 0.00 C ATOM 393 CD2 LEU A 25 2.313 -9.791 -4.224 1.00 0.00 C ATOM 0 H LEU A 25 0.417 -7.824 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.720 -10.298 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.705 -8.425 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.083 -9.118 -1.653 1.00 0.00 H new ATOM 0 HG LEU A 25 1.641 -11.290 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.181 -11.330 -4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.750 -11.028 -3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.377 -9.684 -4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.451 -10.498 -5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.947 -8.844 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.266 -9.630 -3.720 1.00 0.00 H new HETATM 405 N NLE A 26 1.386 -10.523 1.096 1.00 0.00 N HETATM 406 CA NLE A 26 2.083 -11.368 2.075 1.00 0.00 C HETATM 407 C NLE A 26 1.922 -10.801 3.497 1.00 0.00 C HETATM 408 O NLE A 26 1.615 -9.618 3.661 1.00 0.00 O HETATM 409 CB NLE A 26 3.572 -11.492 1.684 1.00 0.00 C HETATM 410 CG NLE A 26 4.326 -10.146 1.647 1.00 0.00 C HETATM 411 CD NLE A 26 5.814 -10.288 1.286 1.00 0.00 C HETATM 412 CE NLE A 26 6.054 -10.771 -0.149 1.00 0.00 C HETATM 0 HG3 NLE A 26 3.845 -9.489 0.922 1.00 0.00 H new HETATM 0 HG2 NLE A 26 4.241 -9.664 2.621 1.00 0.00 H new HETATM 0 HE3 NLE A 26 5.591 -11.748 -0.286 1.00 0.00 H new HETATM 0 HE2 NLE A 26 5.616 -10.061 -0.850 1.00 0.00 H new HETATM 0 HE1 NLE A 26 7.126 -10.848 -0.333 1.00 0.00 H new HETATM 0 HD3 NLE A 26 6.306 -9.325 1.423 1.00 0.00 H new HETATM 0 HD2 NLE A 26 6.282 -10.987 1.979 1.00 0.00 H new HETATM 0 HB3 NLE A 26 4.069 -12.156 2.392 1.00 0.00 H new HETATM 0 HB2 NLE A 26 3.641 -11.963 0.703 1.00 0.00 H new HETATM 0 HA NLE A 26 1.639 -12.363 2.070 1.00 0.00 H new HETATM 0 H NLE A 26 0.887 -9.689 1.406 1.00 0.00 H new ATOM 424 N GLY A 27 2.147 -11.635 4.519 1.00 0.00 N ATOM 425 CA GLY A 27 1.926 -11.274 5.930 1.00 0.00 C ATOM 426 C GLY A 27 2.914 -11.857 6.949 1.00 0.00 C ATOM 427 O GLY A 27 2.820 -11.538 8.135 1.00 0.00 O ATOM 0 H GLY A 27 2.490 -12.587 4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.953 -10.187 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.921 -11.590 6.210 1.00 0.00 H new ATOM 431 N ALA A 28 3.886 -12.670 6.517 1.00 0.00 N ATOM 432 CA ALA A 28 4.938 -13.216 7.384 1.00 0.00 C ATOM 433 C ALA A 28 5.966 -12.163 7.871 1.00 0.00 C ATOM 434 O ALA A 28 6.702 -12.419 8.829 1.00 0.00 O ATOM 435 CB ALA A 28 5.636 -14.353 6.626 1.00 0.00 C ATOM 0 H ALA A 28 3.965 -12.970 5.545 1.00 0.00 H new ATOM 0 HA ALA A 28 4.463 -13.583 8.294 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.423 -14.776 7.250 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.909 -15.128 6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.072 -13.963 5.706 1.00 0.00 H new ATOM 441 N SER A 29 6.013 -10.988 7.227 1.00 0.00 N ATOM 442 CA SER A 29 7.061 -9.963 7.414 1.00 0.00 C ATOM 443 C SER A 29 6.536 -8.511 7.412 1.00 0.00 C ATOM 444 O SER A 29 7.335 -7.574 7.343 1.00 0.00 O ATOM 445 CB SER A 29 8.136 -10.120 6.320 1.00 0.00 C ATOM 446 OG SER A 29 8.663 -11.442 6.268 1.00 0.00 O ATOM 0 H SER A 29 5.307 -10.713 6.544 1.00 0.00 H new ATOM 0 HA SER A 29 7.478 -10.135 8.406 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.706 -9.864 5.352 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.946 -9.415 6.506 1.00 0.00 H new ATOM 0 HG SER A 29 9.339 -11.497 5.561 1.00 0.00 H new ATOM 452 N GLY A 30 5.215 -8.294 7.467 1.00 0.00 N ATOM 453 CA GLY A 30 4.619 -6.952 7.399 1.00 0.00 C ATOM 454 C GLY A 30 3.085 -6.902 7.508 1.00 0.00 C ATOM 455 O GLY A 30 2.434 -7.948 7.634 1.00 0.00 O ATOM 0 H GLY A 30 4.529 -9.043 7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.043 -6.344 8.199 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.914 -6.490 6.457 1.00 0.00 H new ATOM 459 N PRO A 31 2.493 -5.689 7.472 1.00 0.00 N ATOM 460 CA PRO A 31 1.050 -5.473 7.605 1.00 0.00 C ATOM 461 C PRO A 31 0.256 -6.117 6.456 1.00 0.00 C ATOM 462 O PRO A 31 0.697 -6.116 5.306 1.00 0.00 O ATOM 463 CB PRO A 31 0.866 -3.949 7.658 1.00 0.00 C ATOM 464 CG PRO A 31 2.100 -3.402 6.943 1.00 0.00 C ATOM 465 CD PRO A 31 3.184 -4.419 7.284 1.00 0.00 C ATOM 0 HA PRO A 31 0.660 -5.950 8.504 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.053 -3.641 7.160 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.808 -3.590 8.685 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.942 -3.329 5.867 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.360 -2.404 7.296 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.920 -4.489 6.483 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.722 -4.129 8.187 1.00 0.00 H new ATOM 473 N ASN A 32 -0.910 -6.693 6.778 1.00 0.00 N ATOM 474 CA ASN A 32 -1.669 -7.564 5.861 1.00 0.00 C ATOM 475 C ASN A 32 -3.186 -7.682 6.158 1.00 0.00 C ATOM 476 O ASN A 32 -3.870 -8.500 5.538 1.00 0.00 O ATOM 477 CB ASN A 32 -0.984 -8.949 5.877 1.00 0.00 C ATOM 478 CG ASN A 32 -1.034 -9.637 7.233 1.00 0.00 C ATOM 479 OD1 ASN A 32 -1.986 -10.320 7.580 1.00 0.00 O ATOM 480 ND2 ASN A 32 -0.017 -9.484 8.053 1.00 0.00 N ATOM 0 H ASN A 32 -1.358 -6.569 7.686 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.644 -7.106 4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.462 -9.590 5.136 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.057 -8.834 5.575 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -0.028 -9.933 8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 32 0.783 -8.916 7.773 1.00 0.00 H new ATOM 487 N LYS A 33 -3.724 -6.897 7.105 1.00 0.00 N ATOM 488 CA LYS A 33 -5.051 -7.115 7.730 1.00 0.00 C ATOM 489 C LYS A 33 -6.159 -6.165 7.241 1.00 0.00 C ATOM 490 O LYS A 33 -7.251 -6.148 7.813 1.00 0.00 O ATOM 491 CB LYS A 33 -4.894 -7.060 9.265 1.00 0.00 C ATOM 492 CG LYS A 33 -3.993 -8.154 9.867 1.00 0.00 C ATOM 493 CD LYS A 33 -4.567 -9.567 9.682 1.00 0.00 C ATOM 494 CE LYS A 33 -3.697 -10.595 10.418 1.00 0.00 C ATOM 495 NZ LYS A 33 -4.218 -11.975 10.244 1.00 0.00 N ATOM 0 H LYS A 33 -3.244 -6.074 7.469 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.392 -8.101 7.416 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.489 -6.086 9.539 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.882 -7.134 9.719 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.008 -8.103 9.403 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.854 -7.960 10.931 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.588 -9.605 10.063 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.613 -9.812 8.621 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.674 -10.541 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.662 -10.350 11.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.606 -12.644 10.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.185 -12.031 10.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.228 -12.217 9.233 1.00 0.00 H new ATOM 509 N LYS A 34 -5.895 -5.376 6.193 1.00 0.00 N ATOM 510 CA LYS A 34 -6.791 -4.348 5.625 1.00 0.00 C ATOM 511 C LYS A 34 -6.777 -4.392 4.091 1.00 0.00 C ATOM 512 O LYS A 34 -5.921 -5.039 3.492 1.00 0.00 O ATOM 513 CB LYS A 34 -6.363 -2.961 6.151 1.00 0.00 C ATOM 514 CG LYS A 34 -6.657 -2.769 7.648 1.00 0.00 C ATOM 515 CD LYS A 34 -6.170 -1.396 8.136 1.00 0.00 C ATOM 516 CE LYS A 34 -6.552 -1.114 9.598 1.00 0.00 C ATOM 517 NZ LYS A 34 -5.875 -2.028 10.559 1.00 0.00 N ATOM 0 H LYS A 34 -5.010 -5.436 5.690 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.815 -4.547 5.940 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.296 -2.826 5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.880 -2.188 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.728 -2.863 7.826 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.168 -3.557 8.222 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.086 -1.342 8.031 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.591 -0.619 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.296 -0.083 9.843 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.632 -1.210 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.169 -1.792 11.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.138 -3.012 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.844 -1.919 10.474 1.00 0.00 H new ATOM 531 N GLU A 35 -7.714 -3.689 3.452 1.00 0.00 N ATOM 532 CA GLU A 35 -7.820 -3.546 1.985 1.00 0.00 C ATOM 533 C GLU A 35 -8.257 -2.119 1.586 1.00 0.00 C ATOM 534 O GLU A 35 -8.852 -1.406 2.398 1.00 0.00 O ATOM 535 CB GLU A 35 -8.822 -4.562 1.405 1.00 0.00 C ATOM 536 CG GLU A 35 -8.383 -6.022 1.576 1.00 0.00 C ATOM 537 CD GLU A 35 -9.272 -6.985 0.770 1.00 0.00 C ATOM 538 OE1 GLU A 35 -8.756 -7.605 -0.193 1.00 0.00 O ATOM 539 OE2 GLU A 35 -10.474 -7.138 1.100 1.00 0.00 O ATOM 0 H GLU A 35 -8.447 -3.184 3.951 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.829 -3.738 1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.789 -4.423 1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.963 -4.355 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.347 -6.130 1.255 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.420 -6.291 2.632 1.00 0.00 H new ATOM 546 N SER A 36 -7.980 -1.709 0.344 1.00 0.00 N ATOM 547 CA SER A 36 -8.404 -0.417 -0.232 1.00 0.00 C ATOM 548 C SER A 36 -9.927 -0.202 -0.184 1.00 0.00 C ATOM 549 O SER A 36 -10.707 -1.136 -0.390 1.00 0.00 O ATOM 550 CB SER A 36 -7.964 -0.320 -1.697 1.00 0.00 C ATOM 551 OG SER A 36 -6.568 -0.516 -1.828 1.00 0.00 O ATOM 0 H SER A 36 -7.441 -2.277 -0.310 1.00 0.00 H new ATOM 0 HA SER A 36 -7.929 0.351 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.495 -1.065 -2.289 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.235 0.657 -2.097 1.00 0.00 H new ATOM 0 HG SER A 36 -6.316 -0.450 -2.773 1.00 0.00 H new ATOM 557 N ARG A 37 -10.348 1.058 0.011 1.00 0.00 N ATOM 558 CA ARG A 37 -11.756 1.520 0.058 1.00 0.00 C ATOM 559 C ARG A 37 -11.935 2.860 -0.679 1.00 0.00 C ATOM 560 O ARG A 37 -10.954 3.473 -1.111 1.00 0.00 O ATOM 561 CB ARG A 37 -12.220 1.657 1.531 1.00 0.00 C ATOM 562 CG ARG A 37 -12.053 0.414 2.423 1.00 0.00 C ATOM 563 CD ARG A 37 -12.907 -0.787 1.993 1.00 0.00 C ATOM 564 NE ARG A 37 -12.512 -2.004 2.731 1.00 0.00 N ATOM 565 CZ ARG A 37 -12.851 -3.250 2.445 1.00 0.00 C ATOM 566 NH1 ARG A 37 -13.642 -3.549 1.451 1.00 0.00 N ATOM 567 NH2 ARG A 37 -12.397 -4.237 3.164 1.00 0.00 N ATOM 0 H ARG A 37 -9.688 1.824 0.147 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.371 0.775 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.670 2.480 1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.273 1.938 1.532 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.004 0.118 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.309 0.679 3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.960 -0.573 2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.795 -0.954 0.922 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.915 -1.869 3.547 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.023 -2.809 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.879 -4.523 1.263 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.777 -4.051 3.952 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.662 -5.196 2.939 1.00 0.00 H new ATOM 581 N GLY A 38 -13.181 3.331 -0.805 1.00 0.00 N ATOM 582 CA GLY A 38 -13.532 4.617 -1.420 1.00 0.00 C ATOM 583 C GLY A 38 -14.960 5.082 -1.095 1.00 0.00 C ATOM 584 O GLY A 38 -15.725 4.362 -0.447 1.00 0.00 O ATOM 0 H GLY A 38 -13.995 2.814 -0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.826 5.376 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.422 4.536 -2.501 1.00 0.00 H new ATOM 588 N ARG A 39 -15.313 6.298 -1.542 1.00 0.00 N ATOM 589 CA ARG A 39 -16.571 7.005 -1.198 1.00 0.00 C ATOM 590 C ARG A 39 -17.347 7.581 -2.402 1.00 0.00 C ATOM 591 O ARG A 39 -18.369 8.245 -2.210 1.00 0.00 O ATOM 592 CB ARG A 39 -16.260 8.100 -0.151 1.00 0.00 C ATOM 593 CG ARG A 39 -15.984 7.522 1.247 1.00 0.00 C ATOM 594 CD ARG A 39 -15.709 8.643 2.256 1.00 0.00 C ATOM 595 NE ARG A 39 -15.672 8.129 3.639 1.00 0.00 N ATOM 596 CZ ARG A 39 -15.430 8.828 4.736 1.00 0.00 C ATOM 597 NH1 ARG A 39 -15.122 10.095 4.698 1.00 0.00 N ATOM 598 NH2 ARG A 39 -15.496 8.262 5.907 1.00 0.00 N ATOM 0 H ARG A 39 -14.718 6.837 -2.171 1.00 0.00 H new ATOM 0 HA ARG A 39 -17.247 6.257 -0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -15.395 8.676 -0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -17.100 8.792 -0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -16.839 6.932 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -15.129 6.848 1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.759 9.122 2.019 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -16.481 9.408 2.171 1.00 0.00 H new ATOM 0 HE ARG A 39 -15.851 7.132 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -15.061 10.578 3.802 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.942 10.602 5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -15.736 7.273 5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -15.308 8.807 6.748 1.00 0.00 H new ATOM 612 N GLY A 40 -16.900 7.322 -3.634 1.00 0.00 N ATOM 613 CA GLY A 40 -17.557 7.818 -4.860 1.00 0.00 C ATOM 614 C GLY A 40 -17.016 7.278 -6.194 1.00 0.00 C ATOM 615 O GLY A 40 -17.420 7.745 -7.259 1.00 0.00 O ATOM 0 H GLY A 40 -16.069 6.760 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -18.618 7.577 -4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -17.477 8.905 -4.874 1.00 0.00 H new HETATM 619 N NH2 A 41 -16.105 6.311 -6.192 1.00 0.00 N TER 622 NH2 A 41