USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 333 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -69:sc= 0.782 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.12 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.000959 X(o=-0.00096,f=0) USER MOD Single : A 24 THR OG1 : rot -140:sc= 0.404 USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0105) USER MOD Single : A 27 ASN : amide:sc= -4.74! C(o=-4.7!,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 2 -3.665 -10.313 6.077 1.00 0.00 N ATOM 2 CA ILE A 2 -2.695 -9.854 5.052 1.00 0.00 C ATOM 3 C ILE A 2 -3.329 -9.839 3.672 1.00 0.00 C ATOM 4 O ILE A 2 -4.262 -10.570 3.401 1.00 0.00 O ATOM 5 CB ILE A 2 -1.518 -10.838 5.025 1.00 0.00 C ATOM 6 CG1 ILE A 2 -0.954 -11.034 6.443 1.00 0.00 C ATOM 7 CG2 ILE A 2 -0.408 -10.278 4.077 1.00 0.00 C ATOM 8 CD1 ILE A 2 -0.683 -9.675 7.106 1.00 0.00 C ATOM 0 HA ILE A 2 -2.369 -8.845 5.305 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.861 -11.805 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.660 -11.605 7.046 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.032 -11.613 6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.433 -10.971 4.052 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.813 -10.162 3.072 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.069 -9.310 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.284 -9.832 8.108 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.041 -9.118 6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.613 -9.109 7.170 1.00 0.00 H new ATOM 20 N ALA A 3 -2.809 -9.000 2.818 1.00 0.00 N ATOM 21 CA ALA A 3 -3.360 -8.912 1.439 1.00 0.00 C ATOM 22 C ALA A 3 -2.673 -9.927 0.534 1.00 0.00 C ATOM 23 O ALA A 3 -1.774 -10.626 0.959 1.00 0.00 O ATOM 24 CB ALA A 3 -3.086 -7.503 0.896 1.00 0.00 C ATOM 0 H ALA A 3 -2.029 -8.374 3.016 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.430 -9.118 1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.483 -7.419 -0.116 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.568 -6.766 1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.011 -7.322 0.880 1.00 0.00 H new ATOM 30 N MET A 4 -3.098 -9.989 -0.696 1.00 0.00 N ATOM 31 CA MET A 4 -2.470 -10.956 -1.627 1.00 0.00 C ATOM 32 C MET A 4 -0.976 -10.600 -1.848 1.00 0.00 C ATOM 33 O MET A 4 -0.599 -9.449 -1.742 1.00 0.00 O ATOM 34 CB MET A 4 -3.216 -10.876 -2.982 1.00 0.00 C ATOM 35 CG MET A 4 -3.623 -9.421 -3.265 1.00 0.00 C ATOM 36 SD MET A 4 -4.071 -9.001 -4.967 1.00 0.00 S ATOM 37 CE MET A 4 -5.693 -9.807 -4.979 1.00 0.00 C ATOM 0 H MET A 4 -3.845 -9.417 -1.091 1.00 0.00 H new ATOM 0 HA MET A 4 -2.532 -11.961 -1.208 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.576 -11.247 -3.783 1.00 0.00 H new ATOM 0 HB3 MET A 4 -4.100 -11.513 -2.959 1.00 0.00 H new ATOM 0 HG2 MET A 4 -4.469 -9.177 -2.623 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.798 -8.775 -2.964 1.00 0.00 H new ATOM 0 HE1 MET A 4 -6.160 -9.671 -5.955 1.00 0.00 H new ATOM 0 HE2 MET A 4 -5.572 -10.872 -4.780 1.00 0.00 H new ATOM 0 HE3 MET A 4 -6.325 -9.364 -4.210 1.00 0.00 H new ATOM 47 N PRO A 5 -0.141 -11.602 -2.158 1.00 0.00 N ATOM 48 CA PRO A 5 1.285 -11.352 -2.385 1.00 0.00 C ATOM 49 C PRO A 5 1.499 -10.356 -3.537 1.00 0.00 C ATOM 50 O PRO A 5 0.553 -9.875 -4.126 1.00 0.00 O ATOM 51 CB PRO A 5 1.883 -12.752 -2.759 1.00 0.00 C ATOM 52 CG PRO A 5 0.687 -13.762 -2.824 1.00 0.00 C ATOM 53 CD PRO A 5 -0.565 -13.014 -2.300 1.00 0.00 C ATOM 0 HA PRO A 5 1.761 -10.914 -1.508 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.401 -12.706 -3.717 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.615 -13.069 -2.016 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.530 -14.109 -3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.893 -14.643 -2.216 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.399 -13.107 -2.995 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.898 -13.423 -1.346 1.00 0.00 H new ATOM 61 N SER A 6 2.744 -10.075 -3.824 1.00 0.00 N ATOM 62 CA SER A 6 3.064 -9.123 -4.925 1.00 0.00 C ATOM 63 C SER A 6 2.724 -7.679 -4.539 1.00 0.00 C ATOM 64 O SER A 6 3.239 -6.745 -5.122 1.00 0.00 O ATOM 65 CB SER A 6 2.253 -9.534 -6.187 1.00 0.00 C ATOM 66 OG SER A 6 1.051 -8.770 -6.130 1.00 0.00 O ATOM 0 H SER A 6 3.553 -10.466 -3.341 1.00 0.00 H new ATOM 0 HA SER A 6 4.135 -9.167 -5.125 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.811 -9.321 -7.099 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.040 -10.603 -6.186 1.00 0.00 H new ATOM 0 HG SER A 6 0.495 -9.089 -5.389 1.00 0.00 H new ATOM 72 N VAL A 7 1.861 -7.517 -3.562 1.00 0.00 N ATOM 73 CA VAL A 7 1.482 -6.133 -3.132 1.00 0.00 C ATOM 74 C VAL A 7 2.327 -5.671 -1.943 1.00 0.00 C ATOM 75 O VAL A 7 2.982 -4.649 -2.003 1.00 0.00 O ATOM 76 CB VAL A 7 0.000 -6.148 -2.710 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.384 -4.768 -2.167 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.870 -6.465 -3.930 1.00 0.00 C ATOM 0 H VAL A 7 1.408 -8.274 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 7 1.652 -5.447 -3.962 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.154 -6.904 -1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.432 -4.774 -1.867 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.239 -4.530 -1.305 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.233 -4.017 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.919 -6.477 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.716 -5.703 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.595 -7.441 -4.330 1.00 0.00 H new ATOM 88 N ARG A 8 2.297 -6.431 -0.883 1.00 0.00 N ATOM 89 CA ARG A 8 3.090 -6.047 0.313 1.00 0.00 C ATOM 90 C ARG A 8 4.579 -5.985 -0.002 1.00 0.00 C ATOM 91 O ARG A 8 5.289 -5.147 0.518 1.00 0.00 O ATOM 92 CB ARG A 8 2.863 -7.099 1.406 1.00 0.00 C ATOM 93 CG ARG A 8 3.623 -6.680 2.667 1.00 0.00 C ATOM 94 CD ARG A 8 3.228 -7.606 3.818 1.00 0.00 C ATOM 95 NE ARG A 8 3.628 -9.000 3.473 1.00 0.00 N ATOM 96 CZ ARG A 8 3.062 -9.999 4.092 1.00 0.00 C ATOM 97 NH1 ARG A 8 2.625 -9.819 5.308 1.00 0.00 N ATOM 98 NH2 ARG A 8 2.953 -11.144 3.475 1.00 0.00 N ATOM 0 H ARG A 8 1.761 -7.295 -0.795 1.00 0.00 H new ATOM 0 HA ARG A 8 2.767 -5.059 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.799 -7.194 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.208 -8.076 1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.698 -6.733 2.494 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.391 -5.645 2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.716 -7.291 4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.153 -7.554 3.992 1.00 0.00 H new ATOM 0 HE ARG A 8 4.337 -9.171 2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.729 -8.909 5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.179 -10.588 5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.308 -11.247 2.524 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.513 -11.936 3.944 1.00 0.00 H new ATOM 112 N LYS A 9 5.033 -6.869 -0.849 1.00 0.00 N ATOM 113 CA LYS A 9 6.467 -6.863 -1.196 1.00 0.00 C ATOM 114 C LYS A 9 6.879 -5.500 -1.716 1.00 0.00 C ATOM 115 O LYS A 9 7.922 -4.994 -1.373 1.00 0.00 O ATOM 116 CB LYS A 9 6.699 -7.910 -2.291 1.00 0.00 C ATOM 117 CG LYS A 9 6.200 -9.285 -1.810 1.00 0.00 C ATOM 118 CD LYS A 9 6.896 -9.665 -0.481 1.00 0.00 C ATOM 119 CE LYS A 9 6.910 -11.196 -0.317 1.00 0.00 C ATOM 120 NZ LYS A 9 8.075 -11.785 -1.036 1.00 0.00 N ATOM 0 H LYS A 9 4.472 -7.586 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 9 7.059 -7.092 -0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.174 -7.620 -3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.759 -7.963 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.119 -9.260 -1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.406 -10.041 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.916 -9.280 -0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.374 -9.205 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.959 -11.454 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.983 -11.618 -0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.071 -12.818 -0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.012 -11.554 -2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.957 -11.395 -0.646 1.00 0.00 H new ATOM 134 N TYR A 10 6.062 -4.930 -2.544 1.00 0.00 N ATOM 135 CA TYR A 10 6.406 -3.606 -3.079 1.00 0.00 C ATOM 136 C TYR A 10 6.586 -2.625 -1.923 1.00 0.00 C ATOM 137 O TYR A 10 7.552 -1.897 -1.858 1.00 0.00 O ATOM 138 CB TYR A 10 5.243 -3.149 -3.986 1.00 0.00 C ATOM 139 CG TYR A 10 5.281 -1.633 -4.149 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.645 -0.831 -3.236 1.00 0.00 C ATOM 141 CD2 TYR A 10 5.960 -1.054 -5.193 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.685 0.534 -3.355 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.001 0.319 -5.322 1.00 0.00 C ATOM 144 CZ TYR A 10 5.361 1.126 -4.401 1.00 0.00 C ATOM 145 OH TYR A 10 5.396 2.499 -4.525 1.00 0.00 O ATOM 0 H TYR A 10 5.179 -5.324 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 10 7.334 -3.646 -3.649 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.319 -3.631 -4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.290 -3.454 -3.553 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.107 -1.280 -2.414 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.465 -1.677 -5.917 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.183 1.151 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.536 0.765 -6.147 1.00 0.00 H new ATOM 0 HH TYR A 10 5.917 2.743 -5.318 1.00 0.00 H new ATOM 155 N ALA A 11 5.642 -2.630 -1.047 1.00 0.00 N ATOM 156 CA ALA A 11 5.710 -1.723 0.114 1.00 0.00 C ATOM 157 C ALA A 11 7.059 -1.810 0.792 1.00 0.00 C ATOM 158 O ALA A 11 7.643 -0.809 1.161 1.00 0.00 O ATOM 159 CB ALA A 11 4.635 -2.156 1.116 1.00 0.00 C ATOM 0 H ALA A 11 4.817 -3.228 -1.083 1.00 0.00 H new ATOM 0 HA ALA A 11 5.555 -0.698 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.664 -1.500 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.653 -2.093 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.822 -3.183 1.429 1.00 0.00 H new ATOM 165 N ARG A 12 7.529 -3.004 0.943 1.00 0.00 N ATOM 166 CA ARG A 12 8.843 -3.190 1.597 1.00 0.00 C ATOM 167 C ARG A 12 9.936 -2.439 0.848 1.00 0.00 C ATOM 168 O ARG A 12 10.771 -1.793 1.452 1.00 0.00 O ATOM 169 CB ARG A 12 9.181 -4.687 1.600 1.00 0.00 C ATOM 170 CG ARG A 12 8.162 -5.434 2.468 1.00 0.00 C ATOM 171 CD ARG A 12 8.695 -6.836 2.773 1.00 0.00 C ATOM 172 NE ARG A 12 7.591 -7.663 3.335 1.00 0.00 N ATOM 173 CZ ARG A 12 7.877 -8.759 3.988 1.00 0.00 C ATOM 174 NH1 ARG A 12 8.864 -8.743 4.841 1.00 0.00 N ATOM 175 NH2 ARG A 12 7.164 -9.830 3.769 1.00 0.00 N ATOM 0 H ARG A 12 7.063 -3.860 0.643 1.00 0.00 H new ATOM 0 HA ARG A 12 8.789 -2.801 2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.165 -5.077 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.189 -4.843 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.987 -4.889 3.395 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.205 -5.500 1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.085 -7.296 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.521 -6.779 3.482 1.00 0.00 H new ATOM 0 HE ARG A 12 6.620 -7.377 3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.397 -7.886 4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.103 -9.588 5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.397 -9.804 3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.374 -10.693 4.270 1.00 0.00 H new ATOM 189 N GLU A 13 9.915 -2.535 -0.452 1.00 0.00 N ATOM 190 CA GLU A 13 10.953 -1.828 -1.247 1.00 0.00 C ATOM 191 C GLU A 13 10.967 -0.338 -0.918 1.00 0.00 C ATOM 192 O GLU A 13 11.996 0.217 -0.591 1.00 0.00 O ATOM 193 CB GLU A 13 10.636 -2.002 -2.744 1.00 0.00 C ATOM 194 CG GLU A 13 10.884 -3.458 -3.150 1.00 0.00 C ATOM 195 CD GLU A 13 10.915 -3.558 -4.676 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.213 -2.766 -5.283 1.00 0.00 O ATOM 197 OE2 GLU A 13 11.638 -4.418 -5.148 1.00 0.00 O ATOM 0 H GLU A 13 9.232 -3.066 -0.992 1.00 0.00 H new ATOM 0 HA GLU A 13 11.928 -2.251 -1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.599 -1.729 -2.942 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.260 -1.335 -3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.827 -3.809 -2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.099 -4.099 -2.748 1.00 0.00 H new ATOM 204 N LYS A 14 9.824 0.286 -1.013 1.00 0.00 N ATOM 205 CA LYS A 14 9.755 1.742 -0.709 1.00 0.00 C ATOM 206 C LYS A 14 9.690 1.988 0.797 1.00 0.00 C ATOM 207 O LYS A 14 9.620 3.116 1.237 1.00 0.00 O ATOM 208 CB LYS A 14 8.481 2.319 -1.362 1.00 0.00 C ATOM 209 CG LYS A 14 8.307 1.740 -2.783 1.00 0.00 C ATOM 210 CD LYS A 14 9.539 2.061 -3.659 1.00 0.00 C ATOM 211 CE LYS A 14 9.808 3.576 -3.658 1.00 0.00 C ATOM 212 NZ LYS A 14 10.540 3.972 -4.895 1.00 0.00 N ATOM 0 H LYS A 14 8.942 -0.147 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 14 10.651 2.225 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.609 2.078 -0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.547 3.406 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.166 0.661 -2.726 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.410 2.155 -3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.412 1.529 -3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.370 1.714 -4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.865 4.120 -3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.392 3.848 -2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.715 4.997 -4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.448 3.466 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.968 3.729 -5.729 1.00 0.00 H new ATOM 226 N GLY A 15 9.712 0.930 1.557 1.00 0.00 N ATOM 227 CA GLY A 15 9.652 1.095 3.036 1.00 0.00 C ATOM 228 C GLY A 15 8.379 1.841 3.438 1.00 0.00 C ATOM 229 O GLY A 15 8.428 2.982 3.855 1.00 0.00 O ATOM 0 H GLY A 15 9.768 -0.032 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.676 0.118 3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.528 1.644 3.383 1.00 0.00 H new ATOM 233 N VAL A 16 7.259 1.176 3.304 1.00 0.00 N ATOM 234 CA VAL A 16 5.957 1.816 3.669 1.00 0.00 C ATOM 235 C VAL A 16 5.039 0.795 4.336 1.00 0.00 C ATOM 236 O VAL A 16 4.971 -0.345 3.924 1.00 0.00 O ATOM 237 CB VAL A 16 5.291 2.333 2.361 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.794 2.605 2.591 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.968 3.640 1.937 1.00 0.00 C ATOM 0 H VAL A 16 7.189 0.219 2.958 1.00 0.00 H new ATOM 0 HA VAL A 16 6.128 2.637 4.365 1.00 0.00 H new ATOM 0 HB VAL A 16 5.403 1.575 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.344 2.966 1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.300 1.684 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.677 3.358 3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.506 4.008 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.851 4.383 2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.029 3.460 1.762 1.00 0.00 H new ATOM 249 N ASP A 17 4.352 1.224 5.361 1.00 0.00 N ATOM 250 CA ASP A 17 3.433 0.294 6.069 1.00 0.00 C ATOM 251 C ASP A 17 2.070 0.271 5.390 1.00 0.00 C ATOM 252 O ASP A 17 1.310 1.217 5.474 1.00 0.00 O ATOM 253 CB ASP A 17 3.256 0.791 7.510 1.00 0.00 C ATOM 254 CG ASP A 17 2.478 -0.255 8.314 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.970 -1.163 7.675 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.436 -0.088 9.521 1.00 0.00 O ATOM 0 H ASP A 17 4.388 2.172 5.735 1.00 0.00 H new ATOM 0 HA ASP A 17 3.855 -0.711 6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.229 0.968 7.968 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.723 1.742 7.516 1.00 0.00 H new ATOM 261 N ILE A 18 1.787 -0.813 4.726 1.00 0.00 N ATOM 262 CA ILE A 18 0.482 -0.931 4.030 1.00 0.00 C ATOM 263 C ILE A 18 -0.661 -0.491 4.938 1.00 0.00 C ATOM 264 O ILE A 18 -1.585 0.171 4.519 1.00 0.00 O ATOM 265 CB ILE A 18 0.298 -2.411 3.628 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.777 -2.533 2.541 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.134 -3.248 4.865 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.727 -3.934 1.915 1.00 0.00 C ATOM 0 H ILE A 18 2.404 -1.621 4.636 1.00 0.00 H new ATOM 0 HA ILE A 18 0.470 -0.286 3.151 1.00 0.00 H new ATOM 0 HB ILE A 18 1.247 -2.787 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.763 -2.351 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.618 -1.776 1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.262 -4.290 4.573 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.633 -3.179 5.637 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.076 -2.862 5.254 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.493 -4.015 1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.255 -4.099 1.471 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.907 -4.683 2.686 1.00 0.00 H new ATOM 280 N ARG A 19 -0.563 -0.880 6.164 1.00 0.00 N ATOM 281 CA ARG A 19 -1.618 -0.514 7.146 1.00 0.00 C ATOM 282 C ARG A 19 -1.962 0.979 7.079 1.00 0.00 C ATOM 283 O ARG A 19 -3.099 1.344 6.853 1.00 0.00 O ATOM 284 CB ARG A 19 -1.086 -0.843 8.559 1.00 0.00 C ATOM 285 CG ARG A 19 -2.171 -0.551 9.617 1.00 0.00 C ATOM 286 CD ARG A 19 -3.427 -1.406 9.344 1.00 0.00 C ATOM 287 NE ARG A 19 -4.332 -0.653 8.428 1.00 0.00 N ATOM 288 CZ ARG A 19 -5.592 -0.985 8.351 1.00 0.00 C ATOM 289 NH1 ARG A 19 -6.011 -2.033 9.007 1.00 0.00 N ATOM 290 NH2 ARG A 19 -6.391 -0.257 7.621 1.00 0.00 N ATOM 0 H ARG A 19 0.204 -1.439 6.538 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.523 -1.076 6.916 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.791 -1.891 8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.195 -0.250 8.768 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.785 -0.767 10.613 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.432 0.507 9.598 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.145 -2.359 8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.940 -1.633 10.279 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.969 0.116 7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.357 -2.578 9.569 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.992 -2.307 8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.028 0.556 7.123 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.379 -0.500 7.548 1.00 0.00 H new ATOM 304 N LEU A 20 -0.973 1.813 7.273 1.00 0.00 N ATOM 305 CA LEU A 20 -1.225 3.280 7.227 1.00 0.00 C ATOM 306 C LEU A 20 -1.906 3.696 5.930 1.00 0.00 C ATOM 307 O LEU A 20 -2.727 4.590 5.920 1.00 0.00 O ATOM 308 CB LEU A 20 0.125 4.009 7.304 1.00 0.00 C ATOM 309 CG LEU A 20 0.833 3.665 8.624 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.237 4.291 8.602 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.035 4.236 9.819 1.00 0.00 C ATOM 0 H LEU A 20 -0.008 1.542 7.460 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.876 3.537 8.062 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.752 3.721 6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.029 5.086 7.234 1.00 0.00 H new ATOM 0 HG LEU A 20 0.902 2.583 8.733 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.754 4.057 9.532 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.802 3.888 7.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.152 5.373 8.497 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.545 3.987 10.749 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.037 5.319 9.724 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.966 3.805 9.827 1.00 0.00 H new ATOM 323 N VAL A 21 -1.555 3.045 4.863 1.00 0.00 N ATOM 324 CA VAL A 21 -2.178 3.401 3.562 1.00 0.00 C ATOM 325 C VAL A 21 -3.695 3.304 3.627 1.00 0.00 C ATOM 326 O VAL A 21 -4.243 2.397 4.218 1.00 0.00 O ATOM 327 CB VAL A 21 -1.663 2.437 2.483 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.058 2.968 1.098 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.138 2.356 2.570 1.00 0.00 C ATOM 0 H VAL A 21 -0.871 2.289 4.833 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.910 4.430 3.323 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.097 1.449 2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.694 2.286 0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.144 3.042 1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.617 3.953 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.234 1.673 1.806 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.289 3.346 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.151 1.991 3.555 1.00 0.00 H new ATOM 339 N GLN A 22 -4.345 4.259 3.008 1.00 0.00 N ATOM 340 CA GLN A 22 -5.832 4.278 2.996 1.00 0.00 C ATOM 341 C GLN A 22 -6.331 4.681 1.608 1.00 0.00 C ATOM 342 O GLN A 22 -7.105 5.607 1.466 1.00 0.00 O ATOM 343 CB GLN A 22 -6.292 5.326 4.021 1.00 0.00 C ATOM 344 CG GLN A 22 -6.238 4.719 5.424 1.00 0.00 C ATOM 345 CD GLN A 22 -6.678 5.768 6.445 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.627 5.577 7.179 1.00 0.00 O ATOM 347 NE2 GLN A 22 -6.018 6.891 6.525 1.00 0.00 N ATOM 0 H GLN A 22 -3.901 5.030 2.508 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.227 3.292 3.242 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.653 6.207 3.969 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.306 5.654 3.793 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.887 3.845 5.480 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.227 4.379 5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.220 7.058 5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.300 7.601 7.201 1.00 0.00 H new ATOM 356 N GLY A 23 -5.873 3.975 0.609 1.00 0.00 N ATOM 357 CA GLY A 23 -6.304 4.300 -0.782 1.00 0.00 C ATOM 358 C GLY A 23 -7.749 3.879 -1.029 1.00 0.00 C ATOM 359 O GLY A 23 -8.667 4.409 -0.432 1.00 0.00 O ATOM 0 H GLY A 23 -5.224 3.193 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.201 5.371 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.650 3.797 -1.494 1.00 0.00 H new ATOM 363 N THR A 24 -7.921 2.928 -1.915 1.00 0.00 N ATOM 364 CA THR A 24 -9.287 2.446 -2.233 1.00 0.00 C ATOM 365 C THR A 24 -9.653 1.248 -1.372 1.00 0.00 C ATOM 366 O THR A 24 -10.484 1.339 -0.493 1.00 0.00 O ATOM 367 CB THR A 24 -9.280 2.016 -3.701 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.009 1.432 -3.911 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.298 3.238 -4.630 1.00 0.00 C ATOM 0 H THR A 24 -7.169 2.469 -2.428 1.00 0.00 H new ATOM 0 HA THR A 24 -10.014 3.236 -2.043 1.00 0.00 H new ATOM 0 HB THR A 24 -10.136 1.372 -3.901 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.667 1.699 -4.790 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.293 2.906 -5.668 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.197 3.825 -4.441 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.417 3.852 -4.441 1.00 0.00 H new ATOM 377 N GLY A 25 -9.029 0.143 -1.653 1.00 0.00 N ATOM 378 CA GLY A 25 -9.316 -1.084 -0.870 1.00 0.00 C ATOM 379 C GLY A 25 -9.025 -0.852 0.599 1.00 0.00 C ATOM 380 O GLY A 25 -9.837 -1.135 1.457 1.00 0.00 O ATOM 0 H GLY A 25 -8.333 0.037 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.360 -1.370 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.710 -1.910 -1.241 1.00 0.00 H new ATOM 384 N LYS A 26 -7.864 -0.338 0.851 1.00 0.00 N ATOM 385 CA LYS A 26 -7.451 -0.061 2.259 1.00 0.00 C ATOM 386 C LYS A 26 -7.865 -1.202 3.178 1.00 0.00 C ATOM 387 O LYS A 26 -8.240 -0.997 4.316 1.00 0.00 O ATOM 388 CB LYS A 26 -8.087 1.283 2.739 1.00 0.00 C ATOM 389 CG LYS A 26 -9.629 1.193 2.799 1.00 0.00 C ATOM 390 CD LYS A 26 -10.161 2.421 3.545 1.00 0.00 C ATOM 391 CE LYS A 26 -11.686 2.483 3.401 1.00 0.00 C ATOM 392 NZ LYS A 26 -12.330 1.395 4.191 1.00 0.00 N ATOM 0 H LYS A 26 -7.172 -0.093 0.142 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.365 0.024 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.698 1.539 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.795 2.086 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.045 1.152 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.935 0.279 3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.886 2.368 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.710 3.328 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.050 3.452 3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.962 2.390 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.364 1.482 4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.035 0.471 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.041 1.471 5.187 1.00 0.00 H new ATOM 406 N ASN A 27 -7.777 -2.391 2.652 1.00 0.00 N ATOM 407 CA ASN A 27 -8.150 -3.587 3.443 1.00 0.00 C ATOM 408 C ASN A 27 -7.509 -4.832 2.848 1.00 0.00 C ATOM 409 O ASN A 27 -6.548 -4.749 2.112 1.00 0.00 O ATOM 410 CB ASN A 27 -9.686 -3.740 3.399 1.00 0.00 C ATOM 411 CG ASN A 27 -10.129 -4.139 1.985 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.865 -3.452 1.020 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.802 -5.246 1.822 1.00 0.00 N ATOM 0 H ASN A 27 -7.460 -2.583 1.702 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.804 -3.468 4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.006 -4.495 4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.162 -2.803 3.688 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.102 -5.528 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.028 -5.829 2.628 1.00 0.00 H new ATOM 420 N GLY A 28 -8.049 -5.963 3.177 1.00 0.00 N ATOM 421 CA GLY A 28 -7.476 -7.224 2.633 1.00 0.00 C ATOM 422 C GLY A 28 -7.423 -7.159 1.105 1.00 0.00 C ATOM 423 O GLY A 28 -6.856 -8.023 0.465 1.00 0.00 O ATOM 0 H GLY A 28 -8.855 -6.074 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.474 -7.380 3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.081 -8.074 2.948 1.00 0.00 H new ATOM 427 N ARG A 29 -8.019 -6.117 0.550 1.00 0.00 N ATOM 428 CA ARG A 29 -8.025 -5.957 -0.945 1.00 0.00 C ATOM 429 C ARG A 29 -7.376 -4.640 -1.367 1.00 0.00 C ATOM 430 O ARG A 29 -7.925 -3.902 -2.161 1.00 0.00 O ATOM 431 CB ARG A 29 -9.488 -5.946 -1.420 1.00 0.00 C ATOM 432 CG ARG A 29 -10.211 -7.184 -0.873 1.00 0.00 C ATOM 433 CD ARG A 29 -9.551 -8.453 -1.435 1.00 0.00 C ATOM 434 NE ARG A 29 -10.534 -9.570 -1.384 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.531 -9.583 -2.225 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.283 -9.734 -3.496 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.745 -9.444 -1.764 1.00 0.00 N ATOM 0 H ARG A 29 -8.497 -5.378 1.066 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.462 -6.779 -1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.986 -5.039 -1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.528 -5.939 -2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.169 -7.191 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.265 -7.156 -1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.224 -8.285 -2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.663 -8.705 -0.855 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.429 -10.318 -0.698 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.321 -9.840 -3.819 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.051 -9.747 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.900 -9.328 -0.763 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.538 -9.451 -2.405 1.00 0.00 H new ATOM 451 N VAL A 30 -6.215 -4.366 -0.831 1.00 0.00 N ATOM 452 CA VAL A 30 -5.524 -3.101 -1.200 1.00 0.00 C ATOM 453 C VAL A 30 -5.046 -3.189 -2.653 1.00 0.00 C ATOM 454 O VAL A 30 -4.884 -4.271 -3.183 1.00 0.00 O ATOM 455 CB VAL A 30 -4.304 -2.916 -0.239 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.226 -2.039 -0.894 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.779 -2.226 1.044 1.00 0.00 C ATOM 0 H VAL A 30 -5.722 -4.957 -0.162 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.200 -2.251 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.882 -3.897 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.386 -1.923 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.882 -2.512 -1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.645 -1.059 -1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.934 -2.093 1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.203 -1.253 0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.538 -2.841 1.528 1.00 0.00 H new ATOM 467 N LEU A 31 -4.823 -2.044 -3.275 1.00 0.00 N ATOM 468 CA LEU A 31 -4.351 -2.059 -4.709 1.00 0.00 C ATOM 469 C LEU A 31 -2.860 -1.729 -4.803 1.00 0.00 C ATOM 470 O LEU A 31 -2.236 -1.357 -3.830 1.00 0.00 O ATOM 471 CB LEU A 31 -5.159 -0.980 -5.499 1.00 0.00 C ATOM 472 CG LEU A 31 -6.427 -1.607 -6.091 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.393 -1.961 -4.957 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.088 -0.594 -7.026 1.00 0.00 C ATOM 0 H LEU A 31 -4.944 -1.119 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.508 -3.054 -5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.425 -0.156 -4.837 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.543 -0.563 -6.296 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.173 -2.511 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.296 -2.407 -5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.916 -2.671 -4.281 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.656 -1.057 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.991 -1.029 -7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.348 0.304 -6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.397 -0.333 -7.827 1.00 0.00 H new ATOM 486 N LYS A 32 -2.312 -1.892 -5.982 1.00 0.00 N ATOM 487 CA LYS A 32 -0.875 -1.591 -6.159 1.00 0.00 C ATOM 488 C LYS A 32 -0.685 -0.085 -6.232 1.00 0.00 C ATOM 489 O LYS A 32 0.262 0.454 -5.692 1.00 0.00 O ATOM 490 CB LYS A 32 -0.390 -2.229 -7.472 1.00 0.00 C ATOM 491 CG LYS A 32 1.143 -2.255 -7.477 1.00 0.00 C ATOM 492 CD LYS A 32 1.635 -3.018 -8.714 1.00 0.00 C ATOM 493 CE LYS A 32 3.117 -3.372 -8.534 1.00 0.00 C ATOM 494 NZ LYS A 32 3.275 -4.520 -7.594 1.00 0.00 N ATOM 0 H LYS A 32 -2.799 -2.218 -6.817 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.305 -1.991 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.784 -3.241 -7.567 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.760 -1.661 -8.326 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.535 -1.238 -7.484 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.513 -2.733 -6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.047 -3.925 -8.854 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.500 -2.410 -9.608 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.556 -3.623 -9.500 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.659 -2.506 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.242 -4.896 -7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.099 -4.199 -6.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.594 -5.267 -7.840 1.00 0.00 H new ATOM 508 N GLU A 33 -1.600 0.573 -6.904 1.00 0.00 N ATOM 509 CA GLU A 33 -1.495 2.043 -7.022 1.00 0.00 C ATOM 510 C GLU A 33 -1.846 2.668 -5.688 1.00 0.00 C ATOM 511 O GLU A 33 -1.727 3.861 -5.491 1.00 0.00 O ATOM 512 CB GLU A 33 -2.502 2.523 -8.082 1.00 0.00 C ATOM 513 CG GLU A 33 -2.176 1.867 -9.425 1.00 0.00 C ATOM 514 CD GLU A 33 -3.070 2.469 -10.512 1.00 0.00 C ATOM 515 OE1 GLU A 33 -4.040 3.100 -10.128 1.00 0.00 O ATOM 516 OE2 GLU A 33 -2.732 2.262 -11.666 1.00 0.00 O ATOM 0 H GLU A 33 -2.404 0.151 -7.368 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.483 2.328 -7.309 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.517 2.268 -7.777 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.460 3.608 -8.175 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.126 2.023 -9.674 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.333 0.790 -9.364 1.00 0.00 H new ATOM 523 N ASP A 34 -2.280 1.825 -4.792 1.00 0.00 N ATOM 524 CA ASP A 34 -2.659 2.289 -3.452 1.00 0.00 C ATOM 525 C ASP A 34 -1.431 2.825 -2.717 1.00 0.00 C ATOM 526 O ASP A 34 -1.358 3.991 -2.378 1.00 0.00 O ATOM 527 CB ASP A 34 -3.212 1.052 -2.707 1.00 0.00 C ATOM 528 CG ASP A 34 -4.249 1.459 -1.673 1.00 0.00 C ATOM 529 OD1 ASP A 34 -3.926 2.340 -0.894 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.316 0.853 -1.717 1.00 0.00 O ATOM 0 H ASP A 34 -2.385 0.822 -4.945 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.396 3.090 -3.504 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.658 0.361 -3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.395 0.521 -2.219 1.00 0.00 H new ATOM 535 N ILE A 35 -0.490 1.950 -2.491 1.00 0.00 N ATOM 536 CA ILE A 35 0.734 2.361 -1.793 1.00 0.00 C ATOM 537 C ILE A 35 1.550 3.322 -2.651 1.00 0.00 C ATOM 538 O ILE A 35 2.238 4.193 -2.144 1.00 0.00 O ATOM 539 CB ILE A 35 1.561 1.108 -1.517 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.655 0.028 -0.929 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.666 1.471 -0.501 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.492 -1.107 -0.328 1.00 0.00 C ATOM 0 H ILE A 35 -0.527 0.968 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 35 0.471 2.870 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 35 2.009 0.735 -2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.014 0.461 -0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.000 -0.367 -1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.270 0.589 -0.289 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.300 2.253 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.209 1.828 0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.830 -1.867 0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.114 -1.552 -1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.128 -0.710 0.463 1.00 0.00 H new ATOM 554 N ASP A 36 1.463 3.150 -3.939 1.00 0.00 N ATOM 555 CA ASP A 36 2.224 4.045 -4.838 1.00 0.00 C ATOM 556 C ASP A 36 1.952 5.497 -4.482 1.00 0.00 C ATOM 557 O ASP A 36 2.847 6.319 -4.469 1.00 0.00 O ATOM 558 CB ASP A 36 1.755 3.793 -6.277 1.00 0.00 C ATOM 559 CG ASP A 36 2.708 4.492 -7.250 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.889 4.196 -7.159 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.201 5.282 -8.030 1.00 0.00 O ATOM 0 H ASP A 36 0.902 2.434 -4.401 1.00 0.00 H new ATOM 0 HA ASP A 36 3.291 3.846 -4.736 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.729 2.723 -6.481 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.740 4.168 -6.412 1.00 0.00 H new ATOM 566 N ALA A 37 0.712 5.783 -4.195 1.00 0.00 N ATOM 567 CA ALA A 37 0.345 7.172 -3.834 1.00 0.00 C ATOM 568 C ALA A 37 0.799 7.506 -2.415 1.00 0.00 C ATOM 569 O ALA A 37 1.145 8.634 -2.122 1.00 0.00 O ATOM 570 CB ALA A 37 -1.184 7.298 -3.906 1.00 0.00 C ATOM 0 H ALA A 37 -0.058 5.114 -4.196 1.00 0.00 H new ATOM 0 HA ALA A 37 0.832 7.861 -4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.478 8.314 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.520 7.073 -4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.640 6.597 -3.207 1.00 0.00 H new ATOM 576 N PHE A 38 0.790 6.517 -1.556 1.00 0.00 N ATOM 577 CA PHE A 38 1.217 6.760 -0.153 1.00 0.00 C ATOM 578 C PHE A 38 2.470 7.609 -0.088 1.00 0.00 C ATOM 579 O PHE A 38 2.436 8.752 0.325 1.00 0.00 O ATOM 580 CB PHE A 38 1.546 5.422 0.498 1.00 0.00 C ATOM 581 CG PHE A 38 1.869 5.663 1.960 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.849 5.842 2.862 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.185 5.690 2.407 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.122 6.041 4.196 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.456 5.890 3.745 1.00 0.00 C ATOM 586 CZ PHE A 38 2.425 6.066 4.638 1.00 0.00 C ATOM 0 H PHE A 38 0.507 5.560 -1.768 1.00 0.00 H new ATOM 0 HA PHE A 38 0.404 7.277 0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.702 4.738 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.393 4.955 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.176 5.826 2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.996 5.554 1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.312 6.178 4.897 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.479 5.908 4.091 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.638 6.224 5.685 1.00 0.00 H new ATOM 596 N LEU A 39 3.557 7.029 -0.498 1.00 0.00 N ATOM 597 CA LEU A 39 4.835 7.772 -0.471 1.00 0.00 C ATOM 598 C LEU A 39 4.820 8.956 -1.439 1.00 0.00 C ATOM 599 O LEU A 39 5.163 10.062 -1.070 1.00 0.00 O ATOM 600 CB LEU A 39 5.955 6.794 -0.868 1.00 0.00 C ATOM 601 CG LEU A 39 7.295 7.546 -1.000 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.562 8.364 0.277 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.420 6.523 -1.188 1.00 0.00 C ATOM 0 H LEU A 39 3.614 6.073 -0.850 1.00 0.00 H new ATOM 0 HA LEU A 39 4.996 8.173 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.043 6.007 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.707 6.309 -1.812 1.00 0.00 H new ATOM 0 HG LEU A 39 7.253 8.220 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.510 8.893 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.757 9.085 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.608 7.694 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.373 7.043 -1.283 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.454 5.857 -0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.234 5.940 -2.090 1.00 0.00 H new ATOM 615 N ALA A 40 4.430 8.707 -2.661 1.00 0.00 N ATOM 616 CA ALA A 40 4.394 9.811 -3.649 1.00 0.00 C ATOM 617 C ALA A 40 3.636 11.019 -3.094 1.00 0.00 C ATOM 618 O ALA A 40 3.651 12.085 -3.678 1.00 0.00 O ATOM 619 CB ALA A 40 3.677 9.308 -4.916 1.00 0.00 C ATOM 0 H ALA A 40 4.138 7.794 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 40 5.415 10.119 -3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.641 10.108 -5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.220 8.457 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.662 9.002 -4.662 1.00 0.00 H new ATOM 625 N GLY A 41 2.985 10.826 -1.977 1.00 0.00 N ATOM 626 CA GLY A 41 2.218 11.952 -1.365 1.00 0.00 C ATOM 627 C GLY A 41 3.047 13.241 -1.372 1.00 0.00 C ATOM 628 O GLY A 41 2.628 14.245 -1.910 1.00 0.00 O ATOM 0 H GLY A 41 2.951 9.945 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.290 12.108 -1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.943 11.697 -0.342 1.00 0.00 H new ATOM 632 N GLY A 42 4.205 13.182 -0.771 1.00 0.00 N ATOM 633 CA GLY A 42 5.070 14.394 -0.736 1.00 0.00 C ATOM 634 C GLY A 42 5.653 14.678 -2.123 1.00 0.00 C ATOM 635 O GLY A 42 5.089 15.429 -2.894 1.00 0.00 O ATOM 0 H GLY A 42 4.585 12.357 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.490 15.252 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.878 14.251 -0.018 1.00 0.00 H new ATOM 639 N ALA A 43 6.774 14.070 -2.410 1.00 0.00 N ATOM 640 CA ALA A 43 7.405 14.291 -3.735 1.00 0.00 C ATOM 641 C ALA A 43 7.507 15.780 -4.043 1.00 0.00 C ATOM 642 CB ALA A 43 6.533 13.622 -4.809 1.00 0.00 C ATOM 0 H ALA A 43 7.273 13.436 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 43 8.408 13.865 -3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.983 13.775 -5.790 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.461 12.554 -4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.536 14.062 -4.794 1.00 0.00 H new TER 648 ALA A 43