USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 286 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+ 179:sc= -0.55 (180deg=-0.578) USER MOD Single : A 4 MET CE :methyl -150:sc= 0 (180deg=-0.724) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 124:sc= -0.0501 (180deg=-0.411) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.071 (180deg=-0.395) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.185 K(o=-0.18,f=-2.6) USER MOD Single : A 19 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.047 (180deg=-0.344) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -170:sc= -0.831 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.14 F(o=-3.5!,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 139:sc= -1.55! (180deg=-4.03!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.177) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.751 -13.787 -9.280 1.00 0.00 N ATOM 2 CA MET A 1 -11.923 -12.658 -8.329 1.00 0.00 C ATOM 3 C MET A 1 -11.226 -12.952 -7.005 1.00 0.00 C ATOM 4 O MET A 1 -11.536 -12.342 -5.980 1.00 0.00 O ATOM 5 CB MET A 1 -13.410 -12.397 -8.084 1.00 0.00 C ATOM 6 CG MET A 1 -14.186 -12.067 -9.348 1.00 0.00 C ATOM 7 SD MET A 1 -15.936 -11.777 -9.031 1.00 0.00 S ATOM 8 CE MET A 1 -16.522 -11.400 -10.680 1.00 0.00 C ATOM 0 H1 MET A 1 -12.248 -13.572 -10.168 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.739 -13.926 -9.475 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.146 -14.655 -8.864 1.00 0.00 H new ATOM 0 HA MET A 1 -11.470 -11.770 -8.770 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.852 -13.276 -7.615 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.514 -11.573 -7.378 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.754 -11.182 -9.815 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.080 -12.886 -10.059 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.592 -11.197 -10.648 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.997 -10.524 -11.061 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.333 -12.250 -11.336 1.00 0.00 H new ATOM 20 N ALA A 2 -10.284 -13.889 -7.034 1.00 0.00 N ATOM 21 CA ALA A 2 -9.541 -14.264 -5.838 1.00 0.00 C ATOM 22 C ALA A 2 -8.139 -13.663 -5.851 1.00 0.00 C ATOM 23 O ALA A 2 -7.195 -14.277 -6.350 1.00 0.00 O ATOM 24 CB ALA A 2 -9.467 -15.780 -5.721 1.00 0.00 C ATOM 0 H ALA A 2 -10.017 -14.403 -7.874 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.069 -13.867 -4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.910 -16.049 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.475 -16.190 -5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.963 -16.188 -6.597 1.00 0.00 H new ATOM 30 N GLU A 3 -8.011 -12.458 -5.304 1.00 0.00 N ATOM 31 CA GLU A 3 -6.724 -11.774 -5.253 1.00 0.00 C ATOM 32 C GLU A 3 -6.266 -11.586 -3.810 1.00 0.00 C ATOM 33 O GLU A 3 -6.961 -10.969 -3.003 1.00 0.00 O ATOM 34 CB GLU A 3 -6.813 -10.418 -5.956 1.00 0.00 C ATOM 35 CG GLU A 3 -5.505 -9.645 -5.957 1.00 0.00 C ATOM 36 CD GLU A 3 -4.384 -10.397 -6.648 1.00 0.00 C ATOM 37 OE1 GLU A 3 -4.242 -10.251 -7.880 1.00 0.00 O ATOM 38 OE2 GLU A 3 -3.647 -11.132 -5.956 1.00 0.00 O ATOM 0 H GLU A 3 -8.783 -11.935 -4.890 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.991 -12.393 -5.770 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.134 -10.573 -6.986 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.581 -9.816 -5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.654 -8.686 -6.453 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.214 -9.430 -4.929 1.00 0.00 H new ATOM 45 N MET A 4 -5.091 -12.121 -3.495 1.00 0.00 N ATOM 46 CA MET A 4 -4.536 -12.015 -2.150 1.00 0.00 C ATOM 47 C MET A 4 -3.329 -11.081 -2.133 1.00 0.00 C ATOM 48 O MET A 4 -2.352 -11.324 -1.424 1.00 0.00 O ATOM 49 CB MET A 4 -4.134 -13.396 -1.626 1.00 0.00 C ATOM 50 CG MET A 4 -5.313 -14.315 -1.348 1.00 0.00 C ATOM 51 SD MET A 4 -6.189 -14.806 -2.847 1.00 0.00 S ATOM 52 CE MET A 4 -7.466 -15.858 -2.161 1.00 0.00 C ATOM 0 H MET A 4 -4.504 -12.633 -4.154 1.00 0.00 H new ATOM 0 HA MET A 4 -5.306 -11.600 -1.500 1.00 0.00 H new ATOM 0 HB2 MET A 4 -3.477 -13.873 -2.353 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.558 -13.273 -0.709 1.00 0.00 H new ATOM 0 HG2 MET A 4 -4.958 -15.207 -0.832 1.00 0.00 H new ATOM 0 HG3 MET A 4 -6.008 -13.813 -0.675 1.00 0.00 H new ATOM 0 HE1 MET A 4 -7.734 -16.625 -2.887 1.00 0.00 H new ATOM 0 HE2 MET A 4 -7.097 -16.332 -1.251 1.00 0.00 H new ATOM 0 HE3 MET A 4 -8.345 -15.258 -1.926 1.00 0.00 H new ATOM 62 N GLY A 5 -3.404 -10.012 -2.920 1.00 0.00 N ATOM 63 CA GLY A 5 -2.313 -9.057 -2.984 1.00 0.00 C ATOM 64 C GLY A 5 -2.742 -7.658 -2.589 1.00 0.00 C ATOM 65 O GLY A 5 -1.997 -6.936 -1.926 1.00 0.00 O ATOM 0 H GLY A 5 -4.202 -9.790 -3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.508 -9.386 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.910 -9.038 -3.997 1.00 0.00 H new ATOM 69 N SER A 6 -3.948 -7.273 -2.998 1.00 0.00 N ATOM 70 CA SER A 6 -4.476 -5.951 -2.686 1.00 0.00 C ATOM 71 C SER A 6 -5.198 -5.953 -1.342 1.00 0.00 C ATOM 72 O SER A 6 -6.420 -6.096 -1.282 1.00 0.00 O ATOM 73 CB SER A 6 -5.428 -5.487 -3.789 1.00 0.00 C ATOM 74 OG SER A 6 -4.760 -5.395 -5.036 1.00 0.00 O ATOM 0 H SER A 6 -4.577 -7.859 -3.546 1.00 0.00 H new ATOM 0 HA SER A 6 -3.637 -5.259 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.262 -6.184 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.848 -4.516 -3.526 1.00 0.00 H new ATOM 0 HG SER A 6 -5.391 -5.098 -5.724 1.00 0.00 H new ATOM 80 N LYS A 7 -4.433 -5.797 -0.266 1.00 0.00 N ATOM 81 CA LYS A 7 -4.996 -5.777 1.077 1.00 0.00 C ATOM 82 C LYS A 7 -5.378 -4.356 1.481 1.00 0.00 C ATOM 83 O LYS A 7 -4.629 -3.677 2.183 1.00 0.00 O ATOM 84 CB LYS A 7 -3.992 -6.352 2.077 1.00 0.00 C ATOM 85 CG LYS A 7 -4.630 -7.199 3.163 1.00 0.00 C ATOM 86 CD LYS A 7 -3.607 -7.653 4.190 1.00 0.00 C ATOM 87 CE LYS A 7 -4.180 -8.714 5.115 1.00 0.00 C ATOM 88 NZ LYS A 7 -4.510 -9.967 4.384 1.00 0.00 N ATOM 0 H LYS A 7 -3.420 -5.683 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.896 -6.392 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.262 -6.957 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.445 -5.532 2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.414 -6.627 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.107 -8.070 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.729 -8.049 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.275 -6.797 4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.462 -8.933 5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.078 -8.328 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.012 -10.767 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.536 -10.133 4.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.214 -9.878 3.391 1.00 0.00 H new ATOM 102 N GLY A 8 -6.547 -3.913 1.031 1.00 0.00 N ATOM 103 CA GLY A 8 -7.003 -2.572 1.349 1.00 0.00 C ATOM 104 C GLY A 8 -6.205 -1.512 0.619 1.00 0.00 C ATOM 105 O GLY A 8 -5.766 -0.530 1.218 1.00 0.00 O ATOM 0 H GLY A 8 -7.186 -4.458 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.057 -2.476 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.925 -2.408 2.424 1.00 0.00 H new ATOM 109 N VAL A 9 -6.018 -1.715 -0.682 1.00 0.00 N ATOM 110 CA VAL A 9 -5.265 -0.784 -1.512 1.00 0.00 C ATOM 111 C VAL A 9 -5.807 0.637 -1.412 1.00 0.00 C ATOM 112 O VAL A 9 -5.045 1.596 -1.438 1.00 0.00 O ATOM 113 CB VAL A 9 -5.279 -1.217 -2.988 1.00 0.00 C ATOM 114 CG1 VAL A 9 -4.178 -2.229 -3.260 1.00 0.00 C ATOM 115 CG2 VAL A 9 -6.639 -1.785 -3.369 1.00 0.00 C ATOM 0 H VAL A 9 -6.382 -2.524 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.242 -0.798 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.093 -0.337 -3.604 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.205 -2.523 -4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.210 -1.783 -3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.329 -3.108 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.627 -2.085 -4.417 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.859 -2.652 -2.746 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.406 -1.025 -3.218 1.00 0.00 H new ATOM 125 N THR A 10 -7.125 0.764 -1.310 1.00 0.00 N ATOM 126 CA THR A 10 -7.769 2.070 -1.212 1.00 0.00 C ATOM 127 C THR A 10 -7.487 2.739 0.131 1.00 0.00 C ATOM 128 O THR A 10 -7.186 3.932 0.189 1.00 0.00 O ATOM 129 CB THR A 10 -9.294 1.958 -1.406 1.00 0.00 C ATOM 130 OG1 THR A 10 -9.583 1.317 -2.654 1.00 0.00 O ATOM 131 CG2 THR A 10 -9.949 3.331 -1.376 1.00 0.00 C ATOM 0 H THR A 10 -7.772 -0.025 -1.293 1.00 0.00 H new ATOM 0 HA THR A 10 -7.348 2.684 -2.008 1.00 0.00 H new ATOM 0 HB THR A 10 -9.697 1.362 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.554 1.248 -2.769 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.025 3.224 -1.515 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.753 3.807 -0.415 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.539 3.947 -2.176 1.00 0.00 H new ATOM 139 N ALA A 11 -7.588 1.967 1.206 1.00 0.00 N ATOM 140 CA ALA A 11 -7.344 2.487 2.545 1.00 0.00 C ATOM 141 C ALA A 11 -5.867 2.765 2.741 1.00 0.00 C ATOM 142 O ALA A 11 -5.476 3.544 3.609 1.00 0.00 O ATOM 143 CB ALA A 11 -7.850 1.514 3.596 1.00 0.00 C ATOM 0 H ALA A 11 -7.837 0.978 1.176 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.889 3.424 2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.659 1.920 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.922 1.363 3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.333 0.560 3.488 1.00 0.00 H new ATOM 149 N GLY A 12 -5.051 2.113 1.927 1.00 0.00 N ATOM 150 CA GLY A 12 -3.624 2.312 1.999 1.00 0.00 C ATOM 151 C GLY A 12 -3.140 3.158 0.851 1.00 0.00 C ATOM 152 O GLY A 12 -1.972 3.537 0.795 1.00 0.00 O ATOM 0 H GLY A 12 -5.356 1.448 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.367 2.792 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.117 1.347 1.984 1.00 0.00 H new ATOM 156 N LYS A 13 -4.051 3.448 -0.076 1.00 0.00 N ATOM 157 CA LYS A 13 -3.735 4.270 -1.226 1.00 0.00 C ATOM 158 C LYS A 13 -3.228 5.611 -0.735 1.00 0.00 C ATOM 159 O LYS A 13 -2.256 6.160 -1.256 1.00 0.00 O ATOM 160 CB LYS A 13 -4.978 4.455 -2.101 1.00 0.00 C ATOM 161 CG LYS A 13 -4.691 4.428 -3.594 1.00 0.00 C ATOM 162 CD LYS A 13 -3.442 5.223 -3.943 1.00 0.00 C ATOM 163 CE LYS A 13 -3.334 5.466 -5.440 1.00 0.00 C ATOM 164 NZ LYS A 13 -4.435 6.332 -5.943 1.00 0.00 N ATOM 0 H LYS A 13 -5.017 3.121 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.967 3.786 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.696 3.670 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.450 5.405 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.568 3.396 -3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.545 4.835 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.460 6.179 -3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.559 4.686 -3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.374 5.932 -5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.355 4.511 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.160 6.749 -6.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.295 5.762 -6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.620 7.091 -5.257 1.00 0.00 H new ATOM 178 N ILE A 14 -3.905 6.124 0.284 1.00 0.00 N ATOM 179 CA ILE A 14 -3.526 7.375 0.903 1.00 0.00 C ATOM 180 C ILE A 14 -2.095 7.282 1.396 1.00 0.00 C ATOM 181 O ILE A 14 -1.321 8.232 1.291 1.00 0.00 O ATOM 182 CB ILE A 14 -4.433 7.685 2.099 1.00 0.00 C ATOM 183 CG1 ILE A 14 -4.676 6.407 2.908 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.746 8.293 1.632 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.258 6.653 4.280 1.00 0.00 C ATOM 0 H ILE A 14 -4.726 5.683 0.698 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.624 8.168 0.161 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.939 8.415 2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.350 5.758 2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.733 5.871 3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.376 8.506 2.496 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.547 9.218 1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.258 7.591 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.401 5.701 4.791 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.576 7.276 4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.218 7.160 4.182 1.00 0.00 H new ATOM 197 N ALA A 15 -1.758 6.118 1.941 1.00 0.00 N ATOM 198 CA ALA A 15 -0.417 5.878 2.452 1.00 0.00 C ATOM 199 C ALA A 15 0.583 5.780 1.312 1.00 0.00 C ATOM 200 O ALA A 15 1.716 6.241 1.429 1.00 0.00 O ATOM 201 CB ALA A 15 -0.386 4.616 3.295 1.00 0.00 C ATOM 0 H ALA A 15 -2.396 5.328 2.039 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.136 6.722 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.625 4.453 3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.071 4.723 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.690 3.764 2.686 1.00 0.00 H new ATOM 207 N SER A 16 0.162 5.167 0.215 1.00 0.00 N ATOM 208 CA SER A 16 1.019 5.034 -0.951 1.00 0.00 C ATOM 209 C SER A 16 1.330 6.415 -1.504 1.00 0.00 C ATOM 210 O SER A 16 2.340 6.619 -2.179 1.00 0.00 O ATOM 211 CB SER A 16 0.340 4.175 -2.020 1.00 0.00 C ATOM 212 OG SER A 16 1.160 4.049 -3.169 1.00 0.00 O ATOM 0 H SER A 16 -0.765 4.755 0.109 1.00 0.00 H new ATOM 0 HA SER A 16 1.947 4.542 -0.660 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.123 3.187 -1.614 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.615 4.622 -2.298 1.00 0.00 H new ATOM 0 HG SER A 16 0.705 3.495 -3.837 1.00 0.00 H new ATOM 218 N ASN A 17 0.445 7.361 -1.204 1.00 0.00 N ATOM 219 CA ASN A 17 0.608 8.737 -1.653 1.00 0.00 C ATOM 220 C ASN A 17 1.690 9.435 -0.839 1.00 0.00 C ATOM 221 O ASN A 17 2.544 10.134 -1.384 1.00 0.00 O ATOM 222 CB ASN A 17 -0.712 9.504 -1.541 1.00 0.00 C ATOM 223 CG ASN A 17 -1.699 9.119 -2.624 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.693 7.992 -3.117 1.00 0.00 O ATOM 225 ND2 ASN A 17 -2.556 10.062 -3.004 1.00 0.00 N ATOM 0 H ASN A 17 -0.395 7.197 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 17 0.910 8.720 -2.700 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.157 9.315 -0.564 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.513 10.574 -1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.243 9.864 -3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.526 10.984 -2.568 1.00 0.00 H new ATOM 232 N VAL A 18 1.641 9.236 0.475 1.00 0.00 N ATOM 233 CA VAL A 18 2.612 9.837 1.380 1.00 0.00 C ATOM 234 C VAL A 18 3.950 9.103 1.315 1.00 0.00 C ATOM 235 O VAL A 18 5.003 9.691 1.564 1.00 0.00 O ATOM 236 CB VAL A 18 2.099 9.844 2.840 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.645 10.284 2.892 1.00 0.00 C ATOM 238 CG2 VAL A 18 2.263 8.477 3.491 1.00 0.00 C ATOM 0 H VAL A 18 0.936 8.661 0.937 1.00 0.00 H new ATOM 0 HA VAL A 18 2.754 10.868 1.055 1.00 0.00 H new ATOM 0 HB VAL A 18 2.702 10.558 3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.301 10.283 3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.554 11.289 2.480 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.035 9.596 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.893 8.515 4.516 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.696 7.736 2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.317 8.200 3.496 1.00 0.00 H new ATOM 248 N GLN A 19 3.898 7.816 0.978 1.00 0.00 N ATOM 249 CA GLN A 19 5.101 6.997 0.900 1.00 0.00 C ATOM 250 C GLN A 19 5.992 7.459 -0.241 1.00 0.00 C ATOM 251 O GLN A 19 7.216 7.409 -0.142 1.00 0.00 O ATOM 252 CB GLN A 19 4.736 5.529 0.699 1.00 0.00 C ATOM 253 CG GLN A 19 5.861 4.576 1.048 1.00 0.00 C ATOM 254 CD GLN A 19 5.701 3.219 0.390 1.00 0.00 C ATOM 255 OE1 GLN A 19 5.131 3.105 -0.695 1.00 0.00 O ATOM 256 NE2 GLN A 19 6.203 2.179 1.048 1.00 0.00 N ATOM 0 H GLN A 19 3.035 7.320 0.755 1.00 0.00 H new ATOM 0 HA GLN A 19 5.643 7.106 1.839 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.866 5.292 1.311 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.447 5.373 -0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.811 5.014 0.742 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.902 4.449 2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.668 2.319 1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.123 1.241 0.656 1.00 0.00 H new ATOM 265 N LYS A 20 5.366 7.892 -1.329 1.00 0.00 N ATOM 266 CA LYS A 20 6.099 8.372 -2.491 1.00 0.00 C ATOM 267 C LYS A 20 6.985 9.547 -2.097 1.00 0.00 C ATOM 268 O LYS A 20 8.086 9.716 -2.619 1.00 0.00 O ATOM 269 CB LYS A 20 5.116 8.780 -3.592 1.00 0.00 C ATOM 270 CG LYS A 20 4.690 10.238 -3.528 1.00 0.00 C ATOM 271 CD LYS A 20 3.422 10.490 -4.330 1.00 0.00 C ATOM 272 CE LYS A 20 3.644 10.262 -5.817 1.00 0.00 C ATOM 273 NZ LYS A 20 4.710 11.146 -6.362 1.00 0.00 N ATOM 0 H LYS A 20 4.351 7.920 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 20 6.735 7.573 -2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.573 8.587 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.229 8.149 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.526 10.524 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.493 10.869 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.630 9.831 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.084 11.513 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.914 9.220 -5.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.713 10.442 -6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.650 11.163 -7.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.584 12.110 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.642 10.784 -6.075 1.00 0.00 H new ATOM 287 N LYS A 21 6.487 10.355 -1.165 1.00 0.00 N ATOM 288 CA LYS A 21 7.221 11.504 -0.673 1.00 0.00 C ATOM 289 C LYS A 21 8.407 11.037 0.159 1.00 0.00 C ATOM 290 O LYS A 21 9.387 11.761 0.333 1.00 0.00 O ATOM 291 CB LYS A 21 6.294 12.383 0.165 1.00 0.00 C ATOM 292 CG LYS A 21 5.116 12.944 -0.618 1.00 0.00 C ATOM 293 CD LYS A 21 4.159 13.714 0.281 1.00 0.00 C ATOM 294 CE LYS A 21 4.795 14.983 0.826 1.00 0.00 C ATOM 295 NZ LYS A 21 3.847 15.761 1.669 1.00 0.00 N ATOM 0 H LYS A 21 5.570 10.229 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 21 7.593 12.088 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.917 11.801 1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.869 13.210 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.483 13.601 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.581 12.129 -1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.260 13.970 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.848 13.078 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.675 14.724 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.136 15.603 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.319 16.618 2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.018 16.030 1.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.541 15.179 2.474 1.00 0.00 H new ATOM 309 N LEU A 22 8.301 9.813 0.666 1.00 0.00 N ATOM 310 CA LEU A 22 9.350 9.217 1.475 1.00 0.00 C ATOM 311 C LEU A 22 10.318 8.426 0.606 1.00 0.00 C ATOM 312 O LEU A 22 11.487 8.272 0.952 1.00 0.00 O ATOM 313 CB LEU A 22 8.733 8.301 2.530 1.00 0.00 C ATOM 314 CG LEU A 22 7.938 9.013 3.623 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.331 8.000 4.577 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.828 9.991 4.376 1.00 0.00 C ATOM 0 H LEU A 22 7.489 9.212 0.527 1.00 0.00 H new ATOM 0 HA LEU A 22 9.903 10.017 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.076 7.589 2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.530 7.725 2.999 1.00 0.00 H new ATOM 0 HG LEU A 22 7.130 9.575 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.767 8.521 5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.664 7.336 4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.125 7.414 5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.246 10.490 5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.656 9.450 4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.220 10.734 3.682 1.00 0.00 H new ATOM 328 N THR A 23 9.814 7.921 -0.517 1.00 0.00 N ATOM 329 CA THR A 23 10.623 7.145 -1.453 1.00 0.00 C ATOM 330 C THR A 23 11.955 7.827 -1.733 1.00 0.00 C ATOM 331 O THR A 23 13.006 7.186 -1.724 1.00 0.00 O ATOM 332 CB THR A 23 9.885 6.940 -2.786 1.00 0.00 C ATOM 333 OG1 THR A 23 8.605 6.341 -2.552 1.00 0.00 O ATOM 334 CG2 THR A 23 10.695 6.061 -3.729 1.00 0.00 C ATOM 0 H THR A 23 8.842 8.037 -0.802 1.00 0.00 H new ATOM 0 HA THR A 23 10.805 6.178 -0.984 1.00 0.00 H new ATOM 0 HB THR A 23 9.751 7.916 -3.252 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.210 6.070 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.150 5.932 -4.664 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.656 6.533 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.859 5.087 -3.268 1.00 0.00 H new ATOM 342 N ARG A 24 11.901 9.131 -1.995 1.00 0.00 N ATOM 343 CA ARG A 24 13.107 9.905 -2.271 1.00 0.00 C ATOM 344 C ARG A 24 14.126 9.697 -1.164 1.00 0.00 C ATOM 345 O ARG A 24 15.326 9.581 -1.415 1.00 0.00 O ATOM 346 CB ARG A 24 12.769 11.391 -2.400 1.00 0.00 C ATOM 347 CG ARG A 24 11.864 11.711 -3.575 1.00 0.00 C ATOM 348 CD ARG A 24 12.615 11.607 -4.892 1.00 0.00 C ATOM 349 NE ARG A 24 13.784 12.482 -4.924 1.00 0.00 N ATOM 350 CZ ARG A 24 14.439 12.800 -6.036 1.00 0.00 C ATOM 351 NH1 ARG A 24 14.043 12.315 -7.205 1.00 0.00 N ATOM 352 NH2 ARG A 24 15.492 13.603 -5.980 1.00 0.00 N ATOM 0 H ARG A 24 11.037 9.672 -2.022 1.00 0.00 H new ATOM 0 HA ARG A 24 13.533 9.561 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.289 11.726 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.695 11.958 -2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.016 11.026 -3.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.460 12.717 -3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.930 10.575 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.946 11.865 -5.713 1.00 0.00 H new ATOM 0 HE ARG A 24 14.117 12.872 -4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.234 11.696 -7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.548 12.561 -8.057 1.00 0.00 H new ATOM 0 HH21 ARG A 24 15.801 13.978 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.994 13.846 -6.834 1.00 0.00 H new ATOM 366 N ALA A 25 13.629 9.653 0.060 1.00 0.00 N ATOM 367 CA ALA A 25 14.474 9.442 1.229 1.00 0.00 C ATOM 368 C ALA A 25 14.863 7.973 1.334 1.00 0.00 C ATOM 369 O ALA A 25 15.964 7.635 1.768 1.00 0.00 O ATOM 370 CB ALA A 25 13.758 9.897 2.492 1.00 0.00 C ATOM 0 H ALA A 25 12.638 9.761 0.274 1.00 0.00 H new ATOM 0 HA ALA A 25 15.381 10.036 1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.403 9.732 3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.521 10.958 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.837 9.327 2.613 1.00 0.00 H new ATOM 376 N GLN A 26 13.938 7.107 0.930 1.00 0.00 N ATOM 377 CA GLN A 26 14.152 5.668 0.965 1.00 0.00 C ATOM 378 C GLN A 26 15.301 5.267 0.048 1.00 0.00 C ATOM 379 O GLN A 26 15.985 4.274 0.295 1.00 0.00 O ATOM 380 CB GLN A 26 12.870 4.936 0.561 1.00 0.00 C ATOM 381 CG GLN A 26 11.921 4.686 1.723 1.00 0.00 C ATOM 382 CD GLN A 26 10.700 3.882 1.319 1.00 0.00 C ATOM 383 OE1 GLN A 26 10.274 4.036 0.070 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 10.144 3.132 2.121 1.00 0.00 N flip ATOM 0 H GLN A 26 13.024 7.383 0.571 1.00 0.00 H new ATOM 0 HA GLN A 26 14.416 5.385 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.353 5.519 -0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 26 13.134 3.981 0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.453 4.158 2.514 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.601 5.642 2.137 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.505 3.044 3.071 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.323 2.599 1.836 1.00 0.00 H new ATOM 393 N GLU A 27 15.505 6.039 -1.015 1.00 0.00 N ATOM 394 CA GLU A 27 16.576 5.763 -1.963 1.00 0.00 C ATOM 395 C GLU A 27 17.937 5.989 -1.318 1.00 0.00 C ATOM 396 O GLU A 27 18.898 5.275 -1.604 1.00 0.00 O ATOM 397 CB GLU A 27 16.429 6.646 -3.202 1.00 0.00 C ATOM 398 CG GLU A 27 16.299 5.863 -4.498 1.00 0.00 C ATOM 399 CD GLU A 27 16.129 6.761 -5.706 1.00 0.00 C ATOM 400 OE1 GLU A 27 17.154 7.182 -6.283 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.970 7.044 -6.077 1.00 0.00 O ATOM 0 H GLU A 27 14.943 6.860 -1.240 1.00 0.00 H new ATOM 0 HA GLU A 27 16.505 4.718 -2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.552 7.282 -3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 27 17.294 7.306 -3.272 1.00 0.00 H new ATOM 0 HG2 GLU A 27 17.184 5.242 -4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.445 5.190 -4.427 1.00 0.00 H new ATOM 408 N LYS A 28 18.007 6.988 -0.449 1.00 0.00 N ATOM 409 CA LYS A 28 19.236 7.321 0.248 1.00 0.00 C ATOM 410 C LYS A 28 19.646 6.196 1.191 1.00 0.00 C ATOM 411 O LYS A 28 20.749 5.658 1.092 1.00 0.00 O ATOM 412 CB LYS A 28 19.034 8.615 1.031 1.00 0.00 C ATOM 413 CG LYS A 28 19.099 9.872 0.176 1.00 0.00 C ATOM 414 CD LYS A 28 20.490 10.097 -0.401 1.00 0.00 C ATOM 415 CE LYS A 28 21.448 10.671 0.634 1.00 0.00 C ATOM 416 NZ LYS A 28 21.874 9.650 1.632 1.00 0.00 N ATOM 0 H LYS A 28 17.216 7.586 -0.210 1.00 0.00 H new ATOM 0 HA LYS A 28 20.033 7.455 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 28 18.066 8.578 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.793 8.678 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.377 9.795 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 28 18.812 10.735 0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.884 9.153 -0.776 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.425 10.776 -1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 28 22.327 11.073 0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 28 20.968 11.503 1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 22.889 9.762 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 21.332 9.776 2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 21.699 8.698 1.251 1.00 0.00 H new ATOM 430 N VAL A 29 18.747 5.852 2.107 1.00 0.00 N ATOM 431 CA VAL A 29 18.998 4.797 3.076 1.00 0.00 C ATOM 432 C VAL A 29 19.268 3.462 2.389 1.00 0.00 C ATOM 433 O VAL A 29 20.116 2.691 2.824 1.00 0.00 O ATOM 434 CB VAL A 29 17.806 4.634 4.031 1.00 0.00 C ATOM 435 CG1 VAL A 29 17.653 5.867 4.909 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.525 4.363 3.256 1.00 0.00 C ATOM 0 H VAL A 29 17.832 6.294 2.197 1.00 0.00 H new ATOM 0 HA VAL A 29 19.882 5.090 3.643 1.00 0.00 H new ATOM 0 HB VAL A 29 17.999 3.776 4.675 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.804 5.733 5.579 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.560 6.010 5.497 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.486 6.742 4.281 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.695 4.251 3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.324 5.196 2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.638 3.447 2.676 1.00 0.00 H new ATOM 446 N LEU A 30 18.526 3.199 1.323 1.00 0.00 N ATOM 447 CA LEU A 30 18.671 1.962 0.558 1.00 0.00 C ATOM 448 C LEU A 30 20.124 1.710 0.165 1.00 0.00 C ATOM 449 O LEU A 30 20.537 0.563 -0.009 1.00 0.00 O ATOM 450 CB LEU A 30 17.806 2.025 -0.699 1.00 0.00 C ATOM 451 CG LEU A 30 16.558 1.140 -0.673 1.00 0.00 C ATOM 452 CD1 LEU A 30 15.609 1.529 -1.795 1.00 0.00 C ATOM 453 CD2 LEU A 30 16.943 -0.327 -0.786 1.00 0.00 C ATOM 0 H LEU A 30 17.810 3.830 0.963 1.00 0.00 H new ATOM 0 HA LEU A 30 18.344 1.139 1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.497 3.058 -0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.416 1.740 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 30 16.048 1.290 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.726 0.890 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.308 2.570 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.111 1.406 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.043 -0.942 -0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.475 -0.492 -1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.587 -0.599 0.050 1.00 0.00 H new ATOM 465 N GLN A 31 20.893 2.784 0.027 1.00 0.00 N ATOM 466 CA GLN A 31 22.295 2.670 -0.362 1.00 0.00 C ATOM 467 C GLN A 31 23.176 2.226 0.801 1.00 0.00 C ATOM 468 O GLN A 31 24.201 1.574 0.600 1.00 0.00 O ATOM 469 CB GLN A 31 22.797 4.001 -0.921 1.00 0.00 C ATOM 470 CG GLN A 31 21.908 4.566 -2.017 1.00 0.00 C ATOM 471 CD GLN A 31 22.604 5.628 -2.845 1.00 0.00 C ATOM 472 OE1 GLN A 31 22.546 6.816 -2.529 1.00 0.00 O ATOM 473 NE2 GLN A 31 23.270 5.205 -3.912 1.00 0.00 N ATOM 0 H GLN A 31 20.572 3.740 0.178 1.00 0.00 H new ATOM 0 HA GLN A 31 22.359 1.904 -1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.866 4.725 -0.109 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.805 3.865 -1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.584 3.756 -2.670 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.010 4.991 -1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 31 23.293 4.211 -4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 31 23.759 5.874 -4.506 1.00 0.00 H new ATOM 482 N LYS A 32 22.771 2.576 2.011 1.00 0.00 N ATOM 483 CA LYS A 32 23.531 2.219 3.207 1.00 0.00 C ATOM 484 C LYS A 32 22.922 1.019 3.924 1.00 0.00 C ATOM 485 O LYS A 32 23.556 0.412 4.787 1.00 0.00 O ATOM 486 CB LYS A 32 23.611 3.415 4.156 1.00 0.00 C ATOM 487 CG LYS A 32 22.273 4.089 4.425 1.00 0.00 C ATOM 488 CD LYS A 32 21.480 3.379 5.515 1.00 0.00 C ATOM 489 CE LYS A 32 22.129 3.548 6.881 1.00 0.00 C ATOM 490 NZ LYS A 32 21.362 2.847 7.949 1.00 0.00 N ATOM 0 H LYS A 32 21.920 3.107 2.195 1.00 0.00 H new ATOM 0 HA LYS A 32 24.537 1.941 2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.036 3.085 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.298 4.151 3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.442 5.125 4.718 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.687 4.109 3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 32 20.465 3.774 5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 32 21.403 2.318 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.147 3.160 6.850 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.200 4.609 7.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.711 3.148 8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.353 3.084 7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.486 1.819 7.848 1.00 0.00 H new ATOM 504 N LEU A 33 21.692 0.683 3.562 1.00 0.00 N ATOM 505 CA LEU A 33 20.994 -0.441 4.172 1.00 0.00 C ATOM 506 C LEU A 33 21.347 -1.738 3.463 1.00 0.00 C ATOM 507 O LEU A 33 21.554 -2.773 4.095 1.00 0.00 O ATOM 508 CB LEU A 33 19.483 -0.216 4.112 1.00 0.00 C ATOM 509 CG LEU A 33 18.944 0.870 5.047 1.00 0.00 C ATOM 510 CD1 LEU A 33 17.446 1.047 4.850 1.00 0.00 C ATOM 511 CD2 LEU A 33 19.253 0.531 6.498 1.00 0.00 C ATOM 0 H LEU A 33 21.155 1.174 2.847 1.00 0.00 H new ATOM 0 HA LEU A 33 21.306 -0.514 5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 33 19.211 0.042 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.983 -1.156 4.347 1.00 0.00 H new ATOM 0 HG LEU A 33 19.439 1.810 4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.080 1.823 5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.246 1.337 3.818 1.00 0.00 H new ATOM 0 HD13 LEU A 33 16.937 0.108 5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.862 1.315 7.146 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.787 -0.420 6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.332 0.454 6.632 1.00 0.00 H new ATOM 523 N TYR A 34 21.411 -1.666 2.142 1.00 0.00 N ATOM 524 CA TYR A 34 21.733 -2.824 1.323 1.00 0.00 C ATOM 525 C TYR A 34 23.004 -2.582 0.513 1.00 0.00 C ATOM 526 O TYR A 34 22.899 -2.029 -0.602 1.00 0.00 O ATOM 527 CB TYR A 34 20.569 -3.141 0.386 1.00 0.00 C ATOM 528 CG TYR A 34 19.288 -3.495 1.109 1.00 0.00 C ATOM 529 CD1 TYR A 34 18.442 -2.504 1.589 1.00 0.00 C ATOM 530 CD2 TYR A 34 18.926 -4.822 1.311 1.00 0.00 C ATOM 531 CE1 TYR A 34 17.271 -2.824 2.250 1.00 0.00 C ATOM 532 CE2 TYR A 34 17.758 -5.149 1.971 1.00 0.00 C ATOM 533 CZ TYR A 34 16.934 -4.147 2.439 1.00 0.00 C ATOM 534 OH TYR A 34 15.770 -4.470 3.097 1.00 0.00 O ATOM 535 OXT TYR A 34 24.095 -2.944 1.004 1.00 0.00 O ATOM 0 H TYR A 34 21.243 -0.811 1.612 1.00 0.00 H new ATOM 0 HA TYR A 34 21.904 -3.674 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.387 -2.280 -0.258 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.851 -3.970 -0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 34 18.703 -1.466 1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.568 -5.610 0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.623 -2.041 2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.491 -6.185 2.120 1.00 0.00 H new ATOM 0 HH TYR A 34 15.681 -5.445 3.145 1.00 0.00 H new TER 545 TYR A 34