USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 344 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 VAL N :NH3+ -153:sc= -0.206 (180deg=-0.803) USER MOD Single : A 4 MET CE :methyl -152:sc= 0 (180deg=-0.11) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= -0.112 (180deg=-0.744) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0268 K(o=-0.027,f=-1.8!) USER MOD Single : A 24 THR OG1 : rot -120:sc= -1.24! USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.153) USER MOD Single : A 27 ASN : amide:sc= -5.12! K(o=-5.1!,f=-3.5) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.13 (180deg=-0.743) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.774 -16.682 2.656 1.00 0.00 N ATOM 2 CA VAL A 1 -0.913 -15.478 2.586 1.00 0.00 C ATOM 3 C VAL A 1 -1.635 -14.366 1.837 1.00 0.00 C ATOM 4 O VAL A 1 -1.909 -14.482 0.661 1.00 0.00 O ATOM 5 CB VAL A 1 0.387 -15.805 1.836 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.376 -14.649 2.010 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.996 -17.080 2.418 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.524 -17.239 3.498 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.771 -16.393 2.716 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.632 -17.260 1.803 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.685 -15.156 3.602 1.00 0.00 H new ATOM 0 HB VAL A 1 0.174 -15.949 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.300 -14.878 1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.942 -13.735 1.606 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.591 -14.511 3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.919 -17.317 1.889 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.212 -16.930 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.292 -17.904 2.305 1.00 0.00 H new ATOM 19 N ILE A 2 -1.931 -13.303 2.535 1.00 0.00 N ATOM 20 CA ILE A 2 -2.634 -12.172 1.878 1.00 0.00 C ATOM 21 C ILE A 2 -1.682 -11.379 0.990 1.00 0.00 C ATOM 22 O ILE A 2 -0.484 -11.394 1.192 1.00 0.00 O ATOM 23 CB ILE A 2 -3.177 -11.241 2.976 1.00 0.00 C ATOM 24 CG1 ILE A 2 -3.966 -12.058 4.020 1.00 0.00 C ATOM 25 CG2 ILE A 2 -4.111 -10.169 2.322 1.00 0.00 C ATOM 26 CD1 ILE A 2 -4.968 -12.994 3.325 1.00 0.00 C ATOM 0 H ILE A 2 -1.717 -13.172 3.524 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.440 -12.565 1.258 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.345 -10.746 3.477 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.277 -12.642 4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.496 -11.384 4.693 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.500 -9.505 3.094 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.544 -9.587 1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.941 -10.667 1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.516 -13.563 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.669 -12.403 2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.431 -13.681 2.671 1.00 0.00 H new ATOM 38 N ALA A 3 -2.238 -10.700 0.024 1.00 0.00 N ATOM 39 CA ALA A 3 -1.389 -9.898 -0.893 1.00 0.00 C ATOM 40 C ALA A 3 -0.265 -10.744 -1.483 1.00 0.00 C ATOM 41 O ALA A 3 0.707 -11.038 -0.811 1.00 0.00 O ATOM 42 CB ALA A 3 -0.779 -8.746 -0.091 1.00 0.00 C ATOM 0 H ALA A 3 -3.239 -10.668 -0.167 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.002 -9.526 -1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.150 -8.141 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.576 -8.127 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.176 -9.149 0.723 1.00 0.00 H new ATOM 48 N MET A 4 -0.417 -11.117 -2.741 1.00 0.00 N ATOM 49 CA MET A 4 0.636 -11.955 -3.421 1.00 0.00 C ATOM 50 C MET A 4 1.349 -11.214 -4.584 1.00 0.00 C ATOM 51 O MET A 4 2.519 -11.449 -4.816 1.00 0.00 O ATOM 52 CB MET A 4 -0.023 -13.241 -3.984 1.00 0.00 C ATOM 53 CG MET A 4 -0.821 -13.929 -2.878 1.00 0.00 C ATOM 54 SD MET A 4 -0.044 -14.052 -1.248 1.00 0.00 S ATOM 55 CE MET A 4 1.428 -14.979 -1.759 1.00 0.00 C ATOM 0 H MET A 4 -1.220 -10.879 -3.323 1.00 0.00 H new ATOM 0 HA MET A 4 1.391 -12.187 -2.669 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.678 -12.991 -4.819 1.00 0.00 H new ATOM 0 HB3 MET A 4 0.741 -13.916 -4.369 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.765 -13.397 -2.762 1.00 0.00 H new ATOM 0 HG3 MET A 4 -1.062 -14.938 -3.214 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.787 -15.581 -0.924 1.00 0.00 H new ATOM 0 HE2 MET A 4 1.175 -15.631 -2.595 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.208 -14.282 -2.065 1.00 0.00 H new ATOM 65 N PRO A 5 0.649 -10.323 -5.307 1.00 0.00 N ATOM 66 CA PRO A 5 1.287 -9.608 -6.410 1.00 0.00 C ATOM 67 C PRO A 5 2.263 -8.559 -5.870 1.00 0.00 C ATOM 68 O PRO A 5 2.683 -8.630 -4.731 1.00 0.00 O ATOM 69 CB PRO A 5 0.110 -8.917 -7.175 1.00 0.00 C ATOM 70 CG PRO A 5 -1.192 -9.173 -6.339 1.00 0.00 C ATOM 71 CD PRO A 5 -0.775 -9.983 -5.083 1.00 0.00 C ATOM 0 HA PRO A 5 1.862 -10.272 -7.055 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.295 -7.848 -7.283 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.010 -9.327 -8.180 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.657 -8.230 -6.052 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.925 -9.725 -6.927 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.903 -9.396 -4.173 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.383 -10.881 -4.971 1.00 0.00 H new ATOM 79 N SER A 6 2.614 -7.616 -6.700 1.00 0.00 N ATOM 80 CA SER A 6 3.555 -6.564 -6.247 1.00 0.00 C ATOM 81 C SER A 6 2.820 -5.548 -5.384 1.00 0.00 C ATOM 82 O SER A 6 2.869 -4.360 -5.634 1.00 0.00 O ATOM 83 CB SER A 6 4.118 -5.849 -7.485 1.00 0.00 C ATOM 84 OG SER A 6 4.857 -6.859 -8.160 1.00 0.00 O ATOM 0 H SER A 6 2.291 -7.532 -7.664 1.00 0.00 H new ATOM 0 HA SER A 6 4.358 -7.016 -5.665 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.321 -5.451 -8.113 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.754 -5.009 -7.206 1.00 0.00 H new ATOM 0 HG SER A 6 5.255 -6.485 -8.974 1.00 0.00 H new ATOM 90 N VAL A 7 2.142 -6.043 -4.372 1.00 0.00 N ATOM 91 CA VAL A 7 1.385 -5.145 -3.463 1.00 0.00 C ATOM 92 C VAL A 7 2.134 -4.950 -2.158 1.00 0.00 C ATOM 93 O VAL A 7 2.849 -3.986 -1.986 1.00 0.00 O ATOM 94 CB VAL A 7 0.032 -5.822 -3.172 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.739 -5.005 -2.134 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.780 -5.888 -4.467 1.00 0.00 C ATOM 0 H VAL A 7 2.086 -7.035 -4.143 1.00 0.00 H new ATOM 0 HA VAL A 7 1.252 -4.169 -3.929 1.00 0.00 H new ATOM 0 HB VAL A 7 0.201 -6.827 -2.787 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.696 -5.486 -1.930 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.159 -4.946 -1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.913 -4.000 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.740 -6.366 -4.271 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.947 -4.879 -4.843 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.232 -6.466 -5.211 1.00 0.00 H new ATOM 106 N ARG A 8 1.970 -5.873 -1.265 1.00 0.00 N ATOM 107 CA ARG A 8 2.671 -5.748 0.031 1.00 0.00 C ATOM 108 C ARG A 8 4.173 -5.872 -0.157 1.00 0.00 C ATOM 109 O ARG A 8 4.933 -5.097 0.389 1.00 0.00 O ATOM 110 CB ARG A 8 2.198 -6.874 0.960 1.00 0.00 C ATOM 111 CG ARG A 8 2.894 -6.716 2.312 1.00 0.00 C ATOM 112 CD ARG A 8 2.229 -7.639 3.337 1.00 0.00 C ATOM 113 NE ARG A 8 3.035 -7.624 4.593 1.00 0.00 N ATOM 114 CZ ARG A 8 2.762 -8.483 5.537 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.688 -9.752 5.241 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.574 -8.043 6.751 1.00 0.00 N ATOM 0 H ARG A 8 1.386 -6.702 -1.374 1.00 0.00 H new ATOM 0 HA ARG A 8 2.447 -4.771 0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.116 -6.832 1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.432 -7.846 0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.952 -6.960 2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.834 -5.680 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.210 -7.307 3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.162 -8.653 2.944 1.00 0.00 H new ATOM 0 HE ARG A 8 3.791 -6.950 4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.843 -10.062 4.282 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.475 -10.434 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.641 -7.044 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.360 -8.698 7.503 1.00 0.00 H new ATOM 130 N LYS A 9 4.578 -6.842 -0.927 1.00 0.00 N ATOM 131 CA LYS A 9 6.027 -7.024 -1.158 1.00 0.00 C ATOM 132 C LYS A 9 6.656 -5.734 -1.656 1.00 0.00 C ATOM 133 O LYS A 9 7.781 -5.421 -1.323 1.00 0.00 O ATOM 134 CB LYS A 9 6.209 -8.127 -2.216 1.00 0.00 C ATOM 135 CG LYS A 9 5.775 -9.497 -1.616 1.00 0.00 C ATOM 136 CD LYS A 9 5.207 -10.390 -2.725 1.00 0.00 C ATOM 137 CE LYS A 9 4.972 -11.797 -2.166 1.00 0.00 C ATOM 138 NZ LYS A 9 6.262 -12.413 -1.743 1.00 0.00 N ATOM 0 H LYS A 9 3.970 -7.509 -1.401 1.00 0.00 H new ATOM 0 HA LYS A 9 6.514 -7.302 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.613 -7.900 -3.100 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.250 -8.171 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.628 -9.985 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.026 -9.344 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.272 -9.974 -3.101 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.899 -10.431 -3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.290 -11.748 -1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.495 -12.420 -2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.168 -13.449 -1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.013 -12.136 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.506 -12.085 -0.787 1.00 0.00 H new ATOM 152 N TYR A 10 5.923 -5.003 -2.451 1.00 0.00 N ATOM 153 CA TYR A 10 6.469 -3.741 -2.967 1.00 0.00 C ATOM 154 C TYR A 10 6.727 -2.787 -1.804 1.00 0.00 C ATOM 155 O TYR A 10 7.775 -2.182 -1.707 1.00 0.00 O ATOM 156 CB TYR A 10 5.418 -3.153 -3.939 1.00 0.00 C ATOM 157 CG TYR A 10 5.569 -1.638 -4.045 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.401 -1.078 -4.981 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.860 -0.822 -3.202 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.518 0.294 -5.079 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.971 0.540 -3.289 1.00 0.00 C ATOM 162 CZ TYR A 10 5.802 1.116 -4.230 1.00 0.00 C ATOM 163 OH TYR A 10 5.913 2.490 -4.322 1.00 0.00 O ATOM 0 H TYR A 10 4.978 -5.233 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 10 7.414 -3.897 -3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.534 -3.605 -4.924 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.415 -3.400 -3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.968 -1.714 -5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.207 -1.258 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.172 0.726 -5.822 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.405 1.168 -2.617 1.00 0.00 H new ATOM 0 HH TYR A 10 5.338 2.910 -3.649 1.00 0.00 H new ATOM 173 N ALA A 11 5.762 -2.679 -0.953 1.00 0.00 N ATOM 174 CA ALA A 11 5.908 -1.788 0.212 1.00 0.00 C ATOM 175 C ALA A 11 7.188 -2.093 0.958 1.00 0.00 C ATOM 176 O ALA A 11 7.899 -1.201 1.381 1.00 0.00 O ATOM 177 CB ALA A 11 4.727 -2.039 1.156 1.00 0.00 C ATOM 0 H ALA A 11 4.872 -3.173 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 11 5.933 -0.753 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.813 -1.390 2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.793 -1.826 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.733 -3.080 1.478 1.00 0.00 H new ATOM 183 N ARG A 12 7.452 -3.352 1.114 1.00 0.00 N ATOM 184 CA ARG A 12 8.681 -3.758 1.828 1.00 0.00 C ATOM 185 C ARG A 12 9.917 -3.244 1.105 1.00 0.00 C ATOM 186 O ARG A 12 10.818 -2.699 1.713 1.00 0.00 O ATOM 187 CB ARG A 12 8.737 -5.294 1.874 1.00 0.00 C ATOM 188 CG ARG A 12 7.735 -5.802 2.910 1.00 0.00 C ATOM 189 CD ARG A 12 7.717 -7.332 2.886 1.00 0.00 C ATOM 190 NE ARG A 12 9.099 -7.836 3.123 1.00 0.00 N ATOM 191 CZ ARG A 12 9.301 -9.122 3.233 1.00 0.00 C ATOM 192 NH1 ARG A 12 8.957 -9.901 2.244 1.00 0.00 N ATOM 193 NH2 ARG A 12 9.840 -9.584 4.329 1.00 0.00 N ATOM 0 H ARG A 12 6.869 -4.118 0.777 1.00 0.00 H new ATOM 0 HA ARG A 12 8.662 -3.339 2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.505 -5.708 0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.743 -5.626 2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.008 -5.445 3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.741 -5.411 2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.041 -7.713 3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.345 -7.689 1.926 1.00 0.00 H new ATOM 0 HE ARG A 12 9.879 -7.184 3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.538 -9.503 1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.107 -10.908 2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.096 -8.944 5.081 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.005 -10.585 4.433 1.00 0.00 H new ATOM 207 N GLU A 13 9.938 -3.428 -0.185 1.00 0.00 N ATOM 208 CA GLU A 13 11.105 -2.958 -0.966 1.00 0.00 C ATOM 209 C GLU A 13 11.366 -1.477 -0.715 1.00 0.00 C ATOM 210 O GLU A 13 12.495 -1.067 -0.529 1.00 0.00 O ATOM 211 CB GLU A 13 10.805 -3.167 -2.462 1.00 0.00 C ATOM 212 CG GLU A 13 10.901 -4.662 -2.786 1.00 0.00 C ATOM 213 CD GLU A 13 12.363 -5.111 -2.702 1.00 0.00 C ATOM 214 OE1 GLU A 13 13.207 -4.235 -2.803 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.553 -6.304 -2.540 1.00 0.00 O ATOM 0 H GLU A 13 9.201 -3.881 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 13 11.987 -3.521 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.810 -2.793 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.513 -2.604 -3.070 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.293 -5.236 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.507 -4.855 -3.784 1.00 0.00 H new ATOM 222 N LYS A 14 10.314 -0.696 -0.711 1.00 0.00 N ATOM 223 CA LYS A 14 10.484 0.767 -0.469 1.00 0.00 C ATOM 224 C LYS A 14 10.487 1.069 1.025 1.00 0.00 C ATOM 225 O LYS A 14 11.506 1.426 1.583 1.00 0.00 O ATOM 226 CB LYS A 14 9.305 1.510 -1.126 1.00 0.00 C ATOM 227 CG LYS A 14 9.326 1.267 -2.654 1.00 0.00 C ATOM 228 CD LYS A 14 10.314 2.236 -3.327 1.00 0.00 C ATOM 229 CE LYS A 14 10.183 2.108 -4.847 1.00 0.00 C ATOM 230 NZ LYS A 14 11.079 3.085 -5.532 1.00 0.00 N ATOM 0 H LYS A 14 9.354 -1.006 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 14 11.434 1.092 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.362 1.161 -0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.372 2.578 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.615 0.237 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.327 1.408 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.107 3.260 -3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.334 2.009 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.437 1.094 -5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.149 2.283 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.978 2.985 -6.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.818 4.052 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.066 2.900 -5.261 1.00 0.00 H new ATOM 244 N GLY A 15 9.341 0.920 1.653 1.00 0.00 N ATOM 245 CA GLY A 15 9.254 1.196 3.127 1.00 0.00 C ATOM 246 C GLY A 15 7.972 1.964 3.461 1.00 0.00 C ATOM 247 O GLY A 15 8.011 3.142 3.755 1.00 0.00 O ATOM 0 H GLY A 15 8.470 0.622 1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.275 0.257 3.679 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.122 1.773 3.446 1.00 0.00 H new ATOM 251 N VAL A 16 6.851 1.276 3.412 1.00 0.00 N ATOM 252 CA VAL A 16 5.549 1.949 3.726 1.00 0.00 C ATOM 253 C VAL A 16 4.605 0.981 4.448 1.00 0.00 C ATOM 254 O VAL A 16 4.498 -0.173 4.082 1.00 0.00 O ATOM 255 CB VAL A 16 4.902 2.396 2.389 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.430 2.779 2.619 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.649 3.621 1.856 1.00 0.00 C ATOM 0 H VAL A 16 6.783 0.287 3.170 1.00 0.00 H new ATOM 0 HA VAL A 16 5.727 2.806 4.375 1.00 0.00 H new ATOM 0 HB VAL A 16 4.958 1.575 1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.984 3.092 1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.887 1.919 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.375 3.599 3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.199 3.941 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.585 4.431 2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.695 3.365 1.689 1.00 0.00 H new ATOM 267 N ASP A 17 3.938 1.476 5.462 1.00 0.00 N ATOM 268 CA ASP A 17 2.998 0.605 6.218 1.00 0.00 C ATOM 269 C ASP A 17 1.675 0.467 5.478 1.00 0.00 C ATOM 270 O ASP A 17 0.923 1.413 5.359 1.00 0.00 O ATOM 271 CB ASP A 17 2.730 1.248 7.586 1.00 0.00 C ATOM 272 CG ASP A 17 2.035 0.231 8.491 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.111 -0.397 7.994 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.466 0.134 9.628 1.00 0.00 O ATOM 0 H ASP A 17 4.006 2.438 5.794 1.00 0.00 H new ATOM 0 HA ASP A 17 3.444 -0.383 6.330 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.667 1.574 8.038 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.107 2.134 7.469 1.00 0.00 H new ATOM 279 N ILE A 18 1.414 -0.716 5.003 1.00 0.00 N ATOM 280 CA ILE A 18 0.148 -0.956 4.262 1.00 0.00 C ATOM 281 C ILE A 18 -1.046 -0.290 4.953 1.00 0.00 C ATOM 282 O ILE A 18 -1.885 0.315 4.316 1.00 0.00 O ATOM 283 CB ILE A 18 -0.069 -2.487 4.203 1.00 0.00 C ATOM 284 CG1 ILE A 18 -1.109 -2.843 3.126 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.590 -3.003 5.574 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.490 -2.724 1.714 1.00 0.00 C ATOM 0 H ILE A 18 2.024 -1.528 5.096 1.00 0.00 H new ATOM 0 HA ILE A 18 0.222 -0.525 3.263 1.00 0.00 H new ATOM 0 HB ILE A 18 0.886 -2.954 3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.473 -3.858 3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.969 -2.179 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.740 -4.081 5.524 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.140 -2.774 6.350 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.536 -2.516 5.811 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.240 -2.979 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.148 -1.702 1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.355 -3.407 1.629 1.00 0.00 H new ATOM 298 N ARG A 19 -1.085 -0.418 6.238 1.00 0.00 N ATOM 299 CA ARG A 19 -2.207 0.189 7.015 1.00 0.00 C ATOM 300 C ARG A 19 -2.288 1.711 6.842 1.00 0.00 C ATOM 301 O ARG A 19 -3.309 2.235 6.445 1.00 0.00 O ATOM 302 CB ARG A 19 -1.976 -0.121 8.507 1.00 0.00 C ATOM 303 CG ARG A 19 -3.250 0.216 9.316 1.00 0.00 C ATOM 304 CD ARG A 19 -4.316 -0.878 9.121 1.00 0.00 C ATOM 305 NE ARG A 19 -5.304 -0.789 10.232 1.00 0.00 N ATOM 306 CZ ARG A 19 -6.221 -1.709 10.349 1.00 0.00 C ATOM 307 NH1 ARG A 19 -7.195 -1.741 9.479 1.00 0.00 N ATOM 308 NH2 ARG A 19 -6.136 -2.564 11.329 1.00 0.00 N ATOM 0 H ARG A 19 -0.391 -0.917 6.795 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.141 -0.235 6.646 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.721 -1.173 8.634 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.132 0.459 8.882 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.003 0.307 10.374 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.647 1.180 8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.816 -0.751 8.161 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.849 -1.863 9.110 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.264 -0.015 10.896 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.229 -1.054 8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.922 -2.453 9.553 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.361 -2.507 11.990 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.845 -3.290 11.435 1.00 0.00 H new ATOM 322 N LEU A 20 -1.215 2.392 7.141 1.00 0.00 N ATOM 323 CA LEU A 20 -1.229 3.871 6.999 1.00 0.00 C ATOM 324 C LEU A 20 -1.816 4.299 5.661 1.00 0.00 C ATOM 325 O LEU A 20 -2.263 5.420 5.510 1.00 0.00 O ATOM 326 CB LEU A 20 0.217 4.396 7.097 1.00 0.00 C ATOM 327 CG LEU A 20 0.729 4.284 8.553 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.212 4.714 8.597 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.102 5.211 9.484 1.00 0.00 C ATOM 0 H LEU A 20 -0.338 1.991 7.474 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.850 4.284 7.794 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.865 3.825 6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.258 5.435 6.768 1.00 0.00 H new ATOM 0 HG LEU A 20 0.626 3.254 8.894 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.583 4.639 9.619 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.799 4.063 7.949 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.302 5.744 8.253 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.266 5.125 10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.005 6.244 9.149 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.151 4.915 9.450 1.00 0.00 H new ATOM 341 N VAL A 21 -1.811 3.408 4.713 1.00 0.00 N ATOM 342 CA VAL A 21 -2.373 3.769 3.379 1.00 0.00 C ATOM 343 C VAL A 21 -3.898 3.766 3.410 1.00 0.00 C ATOM 344 O VAL A 21 -4.508 2.945 4.066 1.00 0.00 O ATOM 345 CB VAL A 21 -1.889 2.742 2.348 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.239 3.239 0.944 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.373 2.596 2.459 1.00 0.00 C ATOM 0 H VAL A 21 -1.449 2.458 4.798 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.036 4.771 3.113 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.369 1.781 2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.898 2.513 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.319 3.362 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.750 4.197 0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.023 1.867 1.728 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.100 3.559 2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.112 2.258 3.462 1.00 0.00 H new ATOM 357 N GLN A 22 -4.491 4.699 2.689 1.00 0.00 N ATOM 358 CA GLN A 22 -5.984 4.788 2.649 1.00 0.00 C ATOM 359 C GLN A 22 -6.485 4.926 1.214 1.00 0.00 C ATOM 360 O GLN A 22 -7.050 5.939 0.851 1.00 0.00 O ATOM 361 CB GLN A 22 -6.390 6.046 3.417 1.00 0.00 C ATOM 362 CG GLN A 22 -6.129 5.833 4.907 1.00 0.00 C ATOM 363 CD GLN A 22 -6.762 6.979 5.701 1.00 0.00 C ATOM 364 OE1 GLN A 22 -7.509 7.777 5.170 1.00 0.00 O ATOM 365 NE2 GLN A 22 -6.488 7.097 6.972 1.00 0.00 N ATOM 0 H GLN A 22 -4.002 5.398 2.130 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.411 3.885 3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.824 6.905 3.056 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.444 6.265 3.248 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.547 4.879 5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.057 5.792 5.098 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.862 6.430 7.423 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.900 7.856 7.514 1.00 0.00 H new ATOM 374 N GLY A 23 -6.279 3.905 0.415 1.00 0.00 N ATOM 375 CA GLY A 23 -6.751 3.976 -1.009 1.00 0.00 C ATOM 376 C GLY A 23 -8.164 3.415 -1.125 1.00 0.00 C ATOM 377 O GLY A 23 -9.078 3.892 -0.483 1.00 0.00 O ATOM 0 H GLY A 23 -5.812 3.038 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.733 5.010 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.075 3.413 -1.652 1.00 0.00 H new ATOM 381 N THR A 24 -8.320 2.414 -1.947 1.00 0.00 N ATOM 382 CA THR A 24 -9.657 1.818 -2.109 1.00 0.00 C ATOM 383 C THR A 24 -10.014 1.000 -0.878 1.00 0.00 C ATOM 384 O THR A 24 -10.989 1.269 -0.205 1.00 0.00 O ATOM 385 CB THR A 24 -9.615 0.902 -3.342 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.281 0.445 -3.419 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.820 1.712 -4.628 1.00 0.00 C ATOM 0 H THR A 24 -7.579 1.991 -2.506 1.00 0.00 H new ATOM 0 HA THR A 24 -10.407 2.599 -2.234 1.00 0.00 H new ATOM 0 HB THR A 24 -10.375 0.126 -3.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.890 0.720 -4.274 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.787 1.044 -5.488 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.789 2.211 -4.593 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.031 2.458 -4.718 1.00 0.00 H new ATOM 395 N GLY A 25 -9.207 0.007 -0.610 1.00 0.00 N ATOM 396 CA GLY A 25 -9.454 -0.868 0.577 1.00 0.00 C ATOM 397 C GLY A 25 -8.141 -1.089 1.320 1.00 0.00 C ATOM 398 O GLY A 25 -7.260 -1.764 0.832 1.00 0.00 O ATOM 0 H GLY A 25 -8.385 -0.237 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.186 -0.405 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.871 -1.824 0.259 1.00 0.00 H new ATOM 402 N LYS A 26 -8.030 -0.506 2.481 1.00 0.00 N ATOM 403 CA LYS A 26 -6.782 -0.673 3.267 1.00 0.00 C ATOM 404 C LYS A 26 -6.732 -2.045 3.929 1.00 0.00 C ATOM 405 O LYS A 26 -6.580 -2.154 5.131 1.00 0.00 O ATOM 406 CB LYS A 26 -6.758 0.405 4.360 1.00 0.00 C ATOM 407 CG LYS A 26 -8.111 0.419 5.080 1.00 0.00 C ATOM 408 CD LYS A 26 -7.974 1.193 6.396 1.00 0.00 C ATOM 409 CE LYS A 26 -7.436 2.598 6.105 1.00 0.00 C ATOM 410 NZ LYS A 26 -7.672 3.495 7.270 1.00 0.00 N ATOM 0 H LYS A 26 -8.747 0.075 2.915 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.925 -0.580 2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.956 0.203 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.556 1.382 3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.868 0.884 4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.442 -0.601 5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.941 1.258 6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.301 0.666 7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.369 2.548 5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.924 3.005 5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.777 4.475 6.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.539 3.202 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.865 3.436 7.923 1.00 0.00 H new ATOM 424 N ASN A 27 -6.861 -3.070 3.132 1.00 0.00 N ATOM 425 CA ASN A 27 -6.825 -4.448 3.689 1.00 0.00 C ATOM 426 C ASN A 27 -6.426 -5.447 2.617 1.00 0.00 C ATOM 427 O ASN A 27 -5.813 -5.099 1.632 1.00 0.00 O ATOM 428 CB ASN A 27 -8.234 -4.799 4.199 1.00 0.00 C ATOM 429 CG ASN A 27 -9.214 -4.806 3.023 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.835 -5.806 2.728 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.381 -3.712 2.330 1.00 0.00 N ATOM 0 H ASN A 27 -6.989 -3.011 2.122 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.095 -4.492 4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.224 -5.775 4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.553 -4.074 4.948 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.031 -3.700 1.544 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.861 -2.869 2.574 1.00 0.00 H new ATOM 438 N GLY A 28 -6.776 -6.672 2.825 1.00 0.00 N ATOM 439 CA GLY A 28 -6.421 -7.709 1.821 1.00 0.00 C ATOM 440 C GLY A 28 -6.865 -7.267 0.423 1.00 0.00 C ATOM 441 O GLY A 28 -6.503 -7.877 -0.564 1.00 0.00 O ATOM 0 H GLY A 28 -7.290 -7.006 3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.345 -7.882 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.898 -8.654 2.080 1.00 0.00 H new ATOM 445 N ARG A 29 -7.646 -6.205 0.370 1.00 0.00 N ATOM 446 CA ARG A 29 -8.137 -5.695 -0.959 1.00 0.00 C ATOM 447 C ARG A 29 -7.448 -4.394 -1.353 1.00 0.00 C ATOM 448 O ARG A 29 -8.060 -3.514 -1.925 1.00 0.00 O ATOM 449 CB ARG A 29 -9.648 -5.431 -0.848 1.00 0.00 C ATOM 450 CG ARG A 29 -10.345 -6.679 -0.285 1.00 0.00 C ATOM 451 CD ARG A 29 -10.170 -7.851 -1.257 1.00 0.00 C ATOM 452 NE ARG A 29 -11.222 -8.870 -0.977 1.00 0.00 N ATOM 453 CZ ARG A 29 -11.133 -10.052 -1.521 1.00 0.00 C ATOM 454 NH1 ARG A 29 -9.953 -10.578 -1.705 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.229 -10.669 -1.867 1.00 0.00 N ATOM 0 H ARG A 29 -7.962 -5.674 1.182 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.914 -6.444 -1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.832 -4.575 -0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.058 -5.183 -1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.924 -6.935 0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.405 -6.477 -0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.248 -7.502 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.179 -8.291 -1.143 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.006 -8.644 -0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.117 -10.066 -1.425 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.867 -11.502 -2.129 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.135 -10.226 -1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.180 -11.594 -2.294 1.00 0.00 H new ATOM 469 N VAL A 30 -6.188 -4.296 -1.042 1.00 0.00 N ATOM 470 CA VAL A 30 -5.437 -3.055 -1.395 1.00 0.00 C ATOM 471 C VAL A 30 -5.017 -3.109 -2.869 1.00 0.00 C ATOM 472 O VAL A 30 -4.912 -4.174 -3.442 1.00 0.00 O ATOM 473 CB VAL A 30 -4.169 -2.972 -0.478 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.059 -2.155 -1.156 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.543 -2.276 0.830 1.00 0.00 C ATOM 0 H VAL A 30 -5.646 -5.014 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.064 -2.176 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.810 -3.984 -0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.188 -2.111 -0.502 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.781 -2.629 -2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.418 -1.145 -1.351 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.665 -2.215 1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.907 -1.271 0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.324 -2.845 1.335 1.00 0.00 H new ATOM 485 N LEU A 31 -4.785 -1.949 -3.455 1.00 0.00 N ATOM 486 CA LEU A 31 -4.368 -1.916 -4.904 1.00 0.00 C ATOM 487 C LEU A 31 -2.878 -1.588 -5.022 1.00 0.00 C ATOM 488 O LEU A 31 -2.227 -1.285 -4.044 1.00 0.00 O ATOM 489 CB LEU A 31 -5.189 -0.802 -5.619 1.00 0.00 C ATOM 490 CG LEU A 31 -6.557 -1.354 -6.085 1.00 0.00 C ATOM 491 CD1 LEU A 31 -6.374 -2.306 -7.295 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.236 -2.099 -4.918 1.00 0.00 C ATOM 0 H LEU A 31 -4.864 -1.039 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.550 -2.889 -5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.341 0.038 -4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.631 -0.424 -6.476 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.188 -0.522 -6.397 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.346 -2.685 -7.610 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.912 -1.762 -8.119 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.735 -3.141 -7.008 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.200 -2.488 -5.246 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.602 -2.925 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.387 -1.411 -4.086 1.00 0.00 H new ATOM 504 N LYS A 32 -2.356 -1.678 -6.218 1.00 0.00 N ATOM 505 CA LYS A 32 -0.918 -1.368 -6.396 1.00 0.00 C ATOM 506 C LYS A 32 -0.726 0.133 -6.383 1.00 0.00 C ATOM 507 O LYS A 32 0.193 0.645 -5.776 1.00 0.00 O ATOM 508 CB LYS A 32 -0.442 -1.917 -7.749 1.00 0.00 C ATOM 509 CG LYS A 32 1.035 -1.552 -7.933 1.00 0.00 C ATOM 510 CD LYS A 32 1.616 -2.345 -9.102 1.00 0.00 C ATOM 511 CE LYS A 32 2.974 -1.748 -9.486 1.00 0.00 C ATOM 512 NZ LYS A 32 2.799 -0.371 -10.028 1.00 0.00 N ATOM 0 H LYS A 32 -2.859 -1.949 -7.063 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.345 -1.824 -5.589 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.572 -2.999 -7.785 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.039 -1.497 -8.559 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.135 -0.483 -8.120 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.590 -1.770 -7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.730 -3.393 -8.826 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.936 -2.312 -9.954 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.627 -1.723 -8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.459 -2.380 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.613 -0.128 -10.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.928 -0.329 -10.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.734 0.306 -9.241 1.00 0.00 H new ATOM 526 N GLU A 33 -1.607 0.817 -7.061 1.00 0.00 N ATOM 527 CA GLU A 33 -1.503 2.288 -7.103 1.00 0.00 C ATOM 528 C GLU A 33 -1.867 2.861 -5.742 1.00 0.00 C ATOM 529 O GLU A 33 -1.789 4.051 -5.516 1.00 0.00 O ATOM 530 CB GLU A 33 -2.496 2.815 -8.159 1.00 0.00 C ATOM 531 CG GLU A 33 -2.382 4.343 -8.254 1.00 0.00 C ATOM 532 CD GLU A 33 -3.006 4.823 -9.569 1.00 0.00 C ATOM 533 OE1 GLU A 33 -3.638 3.992 -10.201 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.815 5.990 -9.866 1.00 0.00 O ATOM 0 H GLU A 33 -2.387 0.416 -7.582 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.486 2.585 -7.358 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.286 2.363 -9.128 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.514 2.532 -7.890 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.888 4.809 -7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.335 4.644 -8.205 1.00 0.00 H new ATOM 541 N ASP A 34 -2.254 1.983 -4.858 1.00 0.00 N ATOM 542 CA ASP A 34 -2.632 2.414 -3.505 1.00 0.00 C ATOM 543 C ASP A 34 -1.402 2.942 -2.762 1.00 0.00 C ATOM 544 O ASP A 34 -1.357 4.085 -2.348 1.00 0.00 O ATOM 545 CB ASP A 34 -3.190 1.160 -2.783 1.00 0.00 C ATOM 546 CG ASP A 34 -4.298 1.542 -1.811 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.048 2.439 -1.029 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.344 0.904 -1.908 1.00 0.00 O ATOM 0 H ASP A 34 -2.321 0.979 -5.027 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.372 3.213 -3.537 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.573 0.452 -3.518 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.386 0.657 -2.245 1.00 0.00 H new ATOM 553 N ILE A 35 -0.424 2.088 -2.615 1.00 0.00 N ATOM 554 CA ILE A 35 0.803 2.503 -1.914 1.00 0.00 C ATOM 555 C ILE A 35 1.620 3.464 -2.771 1.00 0.00 C ATOM 556 O ILE A 35 2.315 4.319 -2.262 1.00 0.00 O ATOM 557 CB ILE A 35 1.636 1.249 -1.620 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.710 0.136 -1.133 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.660 1.593 -0.514 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.523 -0.999 -0.493 1.00 0.00 C ATOM 0 H ILE A 35 -0.431 1.126 -2.953 1.00 0.00 H new ATOM 0 HA ILE A 35 0.535 3.015 -0.990 1.00 0.00 H new ATOM 0 HB ILE A 35 2.155 0.917 -2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.000 0.536 -0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.128 -0.252 -1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.263 0.713 -0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.308 2.400 -0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.132 1.909 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.847 -1.783 -0.152 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.215 -1.411 -1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.085 -0.610 0.356 1.00 0.00 H new ATOM 572 N ASP A 36 1.529 3.308 -4.062 1.00 0.00 N ATOM 573 CA ASP A 36 2.298 4.211 -4.950 1.00 0.00 C ATOM 574 C ASP A 36 1.997 5.659 -4.601 1.00 0.00 C ATOM 575 O ASP A 36 2.879 6.494 -4.567 1.00 0.00 O ATOM 576 CB ASP A 36 1.868 3.956 -6.400 1.00 0.00 C ATOM 577 CG ASP A 36 2.808 4.705 -7.347 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.906 4.995 -6.900 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.375 4.944 -8.462 1.00 0.00 O ATOM 0 H ASP A 36 0.962 2.603 -4.532 1.00 0.00 H new ATOM 0 HA ASP A 36 3.364 4.022 -4.826 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.892 2.888 -6.616 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.841 4.289 -6.550 1.00 0.00 H new ATOM 584 N ALA A 37 0.747 5.927 -4.349 1.00 0.00 N ATOM 585 CA ALA A 37 0.352 7.309 -3.999 1.00 0.00 C ATOM 586 C ALA A 37 0.785 7.653 -2.579 1.00 0.00 C ATOM 587 O ALA A 37 1.085 8.790 -2.278 1.00 0.00 O ATOM 588 CB ALA A 37 -1.178 7.411 -4.087 1.00 0.00 C ATOM 0 H ALA A 37 -0.013 5.247 -4.371 1.00 0.00 H new ATOM 0 HA ALA A 37 0.833 8.003 -4.688 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.490 8.424 -3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.501 7.176 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.630 6.706 -3.390 1.00 0.00 H new ATOM 594 N PHE A 38 0.806 6.660 -1.723 1.00 0.00 N ATOM 595 CA PHE A 38 1.217 6.920 -0.324 1.00 0.00 C ATOM 596 C PHE A 38 2.497 7.732 -0.272 1.00 0.00 C ATOM 597 O PHE A 38 2.496 8.886 0.110 1.00 0.00 O ATOM 598 CB PHE A 38 1.490 5.592 0.363 1.00 0.00 C ATOM 599 CG PHE A 38 1.780 5.861 1.824 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.744 6.082 2.695 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.081 5.883 2.297 1.00 0.00 C ATOM 602 CE1 PHE A 38 0.989 6.315 4.028 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.331 6.118 3.632 1.00 0.00 C ATOM 604 CZ PHE A 38 2.283 6.334 4.499 1.00 0.00 C ATOM 0 H PHE A 38 0.558 5.694 -1.937 1.00 0.00 H new ATOM 0 HA PHE A 38 0.416 7.472 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.630 4.929 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.336 5.090 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.273 6.073 2.331 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.903 5.715 1.617 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.166 6.483 4.706 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.347 6.133 3.998 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.475 6.518 5.546 1.00 0.00 H new ATOM 614 N LEU A 39 3.573 7.105 -0.658 1.00 0.00 N ATOM 615 CA LEU A 39 4.868 7.805 -0.642 1.00 0.00 C ATOM 616 C LEU A 39 4.935 8.856 -1.752 1.00 0.00 C ATOM 617 O LEU A 39 5.191 10.016 -1.499 1.00 0.00 O ATOM 618 CB LEU A 39 5.973 6.744 -0.862 1.00 0.00 C ATOM 619 CG LEU A 39 7.302 7.237 -0.264 1.00 0.00 C ATOM 620 CD1 LEU A 39 8.316 6.089 -0.300 1.00 0.00 C ATOM 621 CD2 LEU A 39 7.841 8.418 -1.087 1.00 0.00 C ATOM 0 H LEU A 39 3.602 6.138 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 39 5.000 8.319 0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.682 5.802 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.094 6.549 -1.927 1.00 0.00 H new ATOM 0 HG LEU A 39 7.141 7.564 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.263 6.426 0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.937 5.250 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.471 5.772 -1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.782 8.761 -0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.007 8.099 -2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.117 9.232 -1.072 1.00 0.00 H new ATOM 633 N ALA A 40 4.690 8.430 -2.964 1.00 0.00 N ATOM 634 CA ALA A 40 4.732 9.383 -4.098 1.00 0.00 C ATOM 635 C ALA A 40 5.976 10.263 -4.028 1.00 0.00 C ATOM 636 O ALA A 40 5.882 11.465 -3.881 1.00 0.00 O ATOM 637 CB ALA A 40 3.488 10.270 -4.019 1.00 0.00 C ATOM 0 H ALA A 40 4.464 7.466 -3.211 1.00 0.00 H new ATOM 0 HA ALA A 40 4.760 8.826 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.496 10.982 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.594 9.650 -4.083 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.487 10.812 -3.073 1.00 0.00 H new ATOM 643 N GLY A 41 7.121 9.645 -4.137 1.00 0.00 N ATOM 644 CA GLY A 41 8.384 10.433 -4.079 1.00 0.00 C ATOM 645 C GLY A 41 8.452 11.417 -5.249 1.00 0.00 C ATOM 646 O GLY A 41 8.144 12.582 -5.103 1.00 0.00 O ATOM 0 H GLY A 41 7.236 8.639 -4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.439 10.976 -3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.241 9.761 -4.110 1.00 0.00 H new ATOM 650 N GLY A 42 8.853 10.923 -6.391 1.00 0.00 N ATOM 651 CA GLY A 42 8.945 11.817 -7.580 1.00 0.00 C ATOM 652 C GLY A 42 9.870 12.997 -7.285 1.00 0.00 C ATOM 653 O GLY A 42 11.077 12.857 -7.282 1.00 0.00 O ATOM 0 H GLY A 42 9.118 9.951 -6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.320 11.257 -8.437 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.953 12.181 -7.847 1.00 0.00 H new ATOM 657 N ALA A 43 9.286 14.138 -7.040 1.00 0.00 N ATOM 658 CA ALA A 43 10.115 15.331 -6.744 1.00 0.00 C ATOM 659 C ALA A 43 9.238 16.513 -6.338 1.00 0.00 C ATOM 660 CB ALA A 43 10.901 15.703 -8.012 1.00 0.00 C ATOM 0 H ALA A 43 8.278 14.291 -7.033 1.00 0.00 H new ATOM 0 HA ALA A 43 10.791 15.101 -5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 43 11.518 16.580 -7.814 1.00 0.00 H new ATOM 0 HB2 ALA A 43 11.539 14.869 -8.302 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.204 15.925 -8.820 1.00 0.00 H new TER 666 ALA A 43