USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -0.0764 (180deg=-0.553) USER MOD Single : A 10 TYR OH : rot 15:sc= -0.52 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 24 THR OG1 : rot 120:sc= -2.57! USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= -0.0539 (180deg=-0.416) USER MOD Single : A 27 ASN : amide:sc= -4.21! C(o=-4.2!,f=-9.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 2 -2.593 -14.791 0.211 1.00 0.00 N ATOM 2 CA ILE A 2 -3.344 -13.512 0.286 1.00 0.00 C ATOM 3 C ILE A 2 -2.603 -12.393 -0.439 1.00 0.00 C ATOM 4 O ILE A 2 -1.402 -12.443 -0.601 1.00 0.00 O ATOM 5 CB ILE A 2 -3.486 -13.124 1.765 1.00 0.00 C ATOM 6 CG1 ILE A 2 -4.018 -14.320 2.583 1.00 0.00 C ATOM 7 CG2 ILE A 2 -4.470 -11.918 1.884 1.00 0.00 C ATOM 8 CD1 ILE A 2 -5.239 -14.948 1.889 1.00 0.00 C ATOM 0 HA ILE A 2 -4.317 -13.647 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.510 -12.842 2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.233 -15.068 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.292 -13.990 3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.576 -11.637 2.932 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.079 -11.072 1.319 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.444 -12.202 1.484 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.600 -15.790 2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.029 -14.203 1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.954 -15.297 0.897 1.00 0.00 H new ATOM 20 N ALA A 3 -3.344 -11.396 -0.855 1.00 0.00 N ATOM 21 CA ALA A 3 -2.721 -10.251 -1.574 1.00 0.00 C ATOM 22 C ALA A 3 -1.751 -10.724 -2.654 1.00 0.00 C ATOM 23 O ALA A 3 -0.637 -11.115 -2.367 1.00 0.00 O ATOM 24 CB ALA A 3 -1.950 -9.409 -0.551 1.00 0.00 C ATOM 0 H ALA A 3 -4.354 -11.329 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.508 -9.672 -2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.483 -8.562 -1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.638 -9.044 0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.180 -10.021 -0.082 1.00 0.00 H new ATOM 30 N MET A 4 -2.187 -10.664 -3.886 1.00 0.00 N ATOM 31 CA MET A 4 -1.302 -11.106 -4.994 1.00 0.00 C ATOM 32 C MET A 4 0.120 -10.509 -4.816 1.00 0.00 C ATOM 33 O MET A 4 0.261 -9.429 -4.279 1.00 0.00 O ATOM 34 CB MET A 4 -1.900 -10.577 -6.312 1.00 0.00 C ATOM 35 CG MET A 4 -3.317 -11.127 -6.477 1.00 0.00 C ATOM 36 SD MET A 4 -3.558 -12.900 -6.199 1.00 0.00 S ATOM 37 CE MET A 4 -5.309 -12.964 -6.648 1.00 0.00 C ATOM 0 H MET A 4 -3.109 -10.331 -4.167 1.00 0.00 H new ATOM 0 HA MET A 4 -1.230 -12.194 -5.000 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.918 -9.487 -6.305 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.279 -10.880 -7.155 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.970 -10.586 -5.792 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.653 -10.895 -7.488 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.673 -13.986 -6.547 1.00 0.00 H new ATOM 0 HE2 MET A 4 -5.878 -12.309 -5.988 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.432 -12.635 -7.680 1.00 0.00 H new ATOM 47 N PRO A 5 1.160 -11.224 -5.271 1.00 0.00 N ATOM 48 CA PRO A 5 2.532 -10.720 -5.137 1.00 0.00 C ATOM 49 C PRO A 5 2.687 -9.346 -5.803 1.00 0.00 C ATOM 50 O PRO A 5 1.775 -8.853 -6.435 1.00 0.00 O ATOM 51 CB PRO A 5 3.426 -11.781 -5.861 1.00 0.00 C ATOM 52 CG PRO A 5 2.467 -12.887 -6.424 1.00 0.00 C ATOM 53 CD PRO A 5 1.038 -12.544 -5.932 1.00 0.00 C ATOM 0 HA PRO A 5 2.810 -10.587 -4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.996 -11.319 -6.667 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.148 -12.214 -5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.504 -12.911 -7.513 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.769 -13.874 -6.073 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.334 -12.504 -6.764 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.669 -13.299 -5.238 1.00 0.00 H new ATOM 61 N SER A 6 3.851 -8.759 -5.643 1.00 0.00 N ATOM 62 CA SER A 6 4.103 -7.421 -6.253 1.00 0.00 C ATOM 63 C SER A 6 3.339 -6.318 -5.518 1.00 0.00 C ATOM 64 O SER A 6 3.629 -5.149 -5.677 1.00 0.00 O ATOM 65 CB SER A 6 3.648 -7.460 -7.734 1.00 0.00 C ATOM 66 OG SER A 6 4.486 -6.514 -8.381 1.00 0.00 O ATOM 0 H SER A 6 4.633 -9.150 -5.117 1.00 0.00 H new ATOM 0 HA SER A 6 5.168 -7.199 -6.180 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.767 -8.456 -8.161 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.596 -7.194 -7.834 1.00 0.00 H new ATOM 0 HG SER A 6 4.262 -6.477 -9.334 1.00 0.00 H new ATOM 72 N VAL A 7 2.374 -6.710 -4.723 1.00 0.00 N ATOM 73 CA VAL A 7 1.579 -5.697 -3.969 1.00 0.00 C ATOM 74 C VAL A 7 2.226 -5.390 -2.624 1.00 0.00 C ATOM 75 O VAL A 7 2.723 -4.306 -2.401 1.00 0.00 O ATOM 76 CB VAL A 7 0.178 -6.272 -3.720 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.680 -5.221 -3.012 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.467 -6.628 -5.063 1.00 0.00 C ATOM 0 H VAL A 7 2.105 -7.681 -4.565 1.00 0.00 H new ATOM 0 HA VAL A 7 1.531 -4.777 -4.552 1.00 0.00 H new ATOM 0 HB VAL A 7 0.252 -7.165 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.676 -5.625 -2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.219 -4.956 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.756 -4.332 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.463 -7.037 -4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.544 -5.732 -5.679 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.146 -7.369 -5.576 1.00 0.00 H new ATOM 88 N ARG A 8 2.203 -6.347 -1.745 1.00 0.00 N ATOM 89 CA ARG A 8 2.812 -6.116 -0.417 1.00 0.00 C ATOM 90 C ARG A 8 4.326 -6.056 -0.529 1.00 0.00 C ATOM 91 O ARG A 8 4.965 -5.255 0.121 1.00 0.00 O ATOM 92 CB ARG A 8 2.427 -7.280 0.505 1.00 0.00 C ATOM 93 CG ARG A 8 2.967 -7.001 1.907 1.00 0.00 C ATOM 94 CD ARG A 8 2.340 -7.989 2.892 1.00 0.00 C ATOM 95 NE ARG A 8 2.743 -7.615 4.279 1.00 0.00 N ATOM 96 CZ ARG A 8 2.222 -8.253 5.291 1.00 0.00 C ATOM 97 NH1 ARG A 8 1.117 -8.924 5.113 1.00 0.00 N ATOM 98 NH2 ARG A 8 2.822 -8.198 6.449 1.00 0.00 N ATOM 0 H ARG A 8 1.793 -7.270 -1.888 1.00 0.00 H new ATOM 0 HA ARG A 8 2.451 -5.169 -0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.343 -7.395 0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.836 -8.215 0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.053 -7.098 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.735 -5.978 2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.254 -7.975 2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.666 -9.004 2.666 1.00 0.00 H new ATOM 0 HE ARG A 8 3.419 -6.868 4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.675 -8.944 4.194 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.696 -9.429 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.684 -7.662 6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.429 -8.691 7.251 1.00 0.00 H new ATOM 112 N LYS A 9 4.877 -6.904 -1.352 1.00 0.00 N ATOM 113 CA LYS A 9 6.346 -6.898 -1.509 1.00 0.00 C ATOM 114 C LYS A 9 6.823 -5.539 -1.981 1.00 0.00 C ATOM 115 O LYS A 9 7.948 -5.157 -1.740 1.00 0.00 O ATOM 116 CB LYS A 9 6.724 -7.969 -2.545 1.00 0.00 C ATOM 117 CG LYS A 9 6.422 -9.379 -1.959 1.00 0.00 C ATOM 118 CD LYS A 9 6.032 -10.337 -3.088 1.00 0.00 C ATOM 119 CE LYS A 9 5.931 -11.758 -2.527 1.00 0.00 C ATOM 120 NZ LYS A 9 5.103 -11.774 -1.286 1.00 0.00 N ATOM 0 H LYS A 9 4.375 -7.591 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 9 6.819 -7.112 -0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.160 -7.816 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.780 -7.887 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.298 -9.759 -1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.615 -9.314 -1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.079 -10.036 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.774 -10.300 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.490 -12.419 -3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.928 -12.141 -2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.776 -12.743 -1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.674 -11.440 -0.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.281 -11.149 -1.409 1.00 0.00 H new ATOM 134 N TYR A 10 5.967 -4.830 -2.661 1.00 0.00 N ATOM 135 CA TYR A 10 6.369 -3.502 -3.139 1.00 0.00 C ATOM 136 C TYR A 10 6.499 -2.574 -1.940 1.00 0.00 C ATOM 137 O TYR A 10 7.484 -1.887 -1.774 1.00 0.00 O ATOM 138 CB TYR A 10 5.275 -2.986 -4.096 1.00 0.00 C ATOM 139 CG TYR A 10 5.398 -1.475 -4.248 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.778 -0.645 -3.349 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.140 -0.930 -5.266 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.894 0.717 -3.458 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.260 0.440 -5.385 1.00 0.00 C ATOM 144 CZ TYR A 10 5.635 1.276 -4.479 1.00 0.00 C ATOM 145 OH TYR A 10 5.745 2.646 -4.597 1.00 0.00 O ATOM 0 H TYR A 10 5.018 -5.118 -2.899 1.00 0.00 H new ATOM 0 HA TYR A 10 7.324 -3.544 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.372 -3.468 -5.069 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.289 -3.243 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.192 -1.069 -2.547 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.632 -1.576 -5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.402 1.356 -2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.845 0.861 -6.190 1.00 0.00 H new ATOM 0 HH TYR A 10 5.450 3.071 -3.765 1.00 0.00 H new ATOM 155 N ALA A 11 5.490 -2.577 -1.132 1.00 0.00 N ATOM 156 CA ALA A 11 5.502 -1.721 0.069 1.00 0.00 C ATOM 157 C ALA A 11 6.813 -1.870 0.811 1.00 0.00 C ATOM 158 O ALA A 11 7.385 -0.908 1.285 1.00 0.00 O ATOM 159 CB ALA A 11 4.370 -2.187 0.989 1.00 0.00 C ATOM 0 H ALA A 11 4.649 -3.142 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 11 5.376 -0.679 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.354 -1.571 1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.417 -2.094 0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.532 -3.229 1.266 1.00 0.00 H new ATOM 165 N ARG A 12 7.262 -3.082 0.894 1.00 0.00 N ATOM 166 CA ARG A 12 8.536 -3.345 1.598 1.00 0.00 C ATOM 167 C ARG A 12 9.679 -2.557 0.962 1.00 0.00 C ATOM 168 O ARG A 12 10.463 -1.931 1.646 1.00 0.00 O ATOM 169 CB ARG A 12 8.846 -4.860 1.492 1.00 0.00 C ATOM 170 CG ARG A 12 7.990 -5.655 2.529 1.00 0.00 C ATOM 171 CD ARG A 12 8.825 -5.948 3.790 1.00 0.00 C ATOM 172 NE ARG A 12 9.522 -4.699 4.220 1.00 0.00 N ATOM 173 CZ ARG A 12 9.970 -4.604 5.443 1.00 0.00 C ATOM 174 NH1 ARG A 12 9.922 -5.655 6.216 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.455 -3.463 5.851 1.00 0.00 N ATOM 0 H ARG A 12 6.801 -3.904 0.504 1.00 0.00 H new ATOM 0 HA ARG A 12 8.441 -3.038 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.631 -5.214 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.906 -5.036 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.103 -5.081 2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.644 -6.589 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.181 -6.313 4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.553 -6.732 3.584 1.00 0.00 H new ATOM 0 HE ARG A 12 9.647 -3.927 3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.539 -6.532 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.267 -5.600 7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.480 -2.664 5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.809 -3.371 6.803 1.00 0.00 H new ATOM 189 N GLU A 13 9.748 -2.604 -0.341 1.00 0.00 N ATOM 190 CA GLU A 13 10.831 -1.865 -1.041 1.00 0.00 C ATOM 191 C GLU A 13 10.829 -0.389 -0.647 1.00 0.00 C ATOM 192 O GLU A 13 11.871 0.230 -0.545 1.00 0.00 O ATOM 193 CB GLU A 13 10.605 -1.982 -2.560 1.00 0.00 C ATOM 194 CG GLU A 13 10.958 -3.402 -3.007 1.00 0.00 C ATOM 195 CD GLU A 13 10.703 -3.539 -4.509 1.00 0.00 C ATOM 196 OE1 GLU A 13 11.309 -2.768 -5.234 1.00 0.00 O ATOM 197 OE2 GLU A 13 9.915 -4.408 -4.846 1.00 0.00 O ATOM 0 H GLU A 13 9.106 -3.118 -0.944 1.00 0.00 H new ATOM 0 HA GLU A 13 11.792 -2.296 -0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.567 -1.757 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.222 -1.256 -3.090 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.003 -3.617 -2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.359 -4.128 -2.457 1.00 0.00 H new ATOM 204 N LYS A 14 9.654 0.153 -0.432 1.00 0.00 N ATOM 205 CA LYS A 14 9.559 1.593 -0.042 1.00 0.00 C ATOM 206 C LYS A 14 9.556 1.742 1.477 1.00 0.00 C ATOM 207 O LYS A 14 9.787 2.816 1.998 1.00 0.00 O ATOM 208 CB LYS A 14 8.240 2.157 -0.595 1.00 0.00 C ATOM 209 CG LYS A 14 8.074 1.718 -2.055 1.00 0.00 C ATOM 210 CD LYS A 14 9.302 2.163 -2.866 1.00 0.00 C ATOM 211 CE LYS A 14 8.965 2.133 -4.360 1.00 0.00 C ATOM 212 NZ LYS A 14 10.106 2.657 -5.165 1.00 0.00 N ATOM 0 H LYS A 14 8.763 -0.337 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 14 10.417 2.130 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.400 1.801 0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.240 3.245 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.961 0.635 -2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.169 2.154 -2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.602 3.168 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.146 1.505 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.735 1.113 -4.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.074 2.731 -4.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.860 2.629 -6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.307 3.638 -4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.948 2.070 -4.998 1.00 0.00 H new ATOM 226 N GLY A 15 9.292 0.659 2.161 1.00 0.00 N ATOM 227 CA GLY A 15 9.270 0.718 3.652 1.00 0.00 C ATOM 228 C GLY A 15 7.937 1.286 4.150 1.00 0.00 C ATOM 229 O GLY A 15 7.752 1.494 5.334 1.00 0.00 O ATOM 0 H GLY A 15 9.092 -0.256 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.422 -0.280 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.092 1.339 4.009 1.00 0.00 H new ATOM 233 N VAL A 16 7.034 1.524 3.238 1.00 0.00 N ATOM 234 CA VAL A 16 5.714 2.076 3.642 1.00 0.00 C ATOM 235 C VAL A 16 4.839 0.984 4.261 1.00 0.00 C ATOM 236 O VAL A 16 4.800 -0.132 3.782 1.00 0.00 O ATOM 237 CB VAL A 16 5.019 2.639 2.375 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.538 2.918 2.667 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.698 3.951 1.973 1.00 0.00 C ATOM 0 H VAL A 16 7.153 1.361 2.238 1.00 0.00 H new ATOM 0 HA VAL A 16 5.858 2.860 4.385 1.00 0.00 H new ATOM 0 HB VAL A 16 5.098 1.908 1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.059 3.313 1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.045 1.992 2.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.457 3.647 3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.215 4.353 1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.612 4.670 2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.751 3.766 1.762 1.00 0.00 H new ATOM 249 N ASP A 17 4.150 1.332 5.320 1.00 0.00 N ATOM 250 CA ASP A 17 3.271 0.334 5.986 1.00 0.00 C ATOM 251 C ASP A 17 1.937 0.217 5.257 1.00 0.00 C ATOM 252 O ASP A 17 1.084 1.073 5.373 1.00 0.00 O ATOM 253 CB ASP A 17 3.009 0.806 7.423 1.00 0.00 C ATOM 254 CG ASP A 17 2.358 -0.327 8.221 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.602 -1.059 7.603 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.655 -0.396 9.402 1.00 0.00 O ATOM 0 H ASP A 17 4.161 2.259 5.746 1.00 0.00 H new ATOM 0 HA ASP A 17 3.762 -0.639 5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.944 1.107 7.895 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.359 1.681 7.417 1.00 0.00 H new ATOM 261 N ILE A 18 1.785 -0.849 4.519 1.00 0.00 N ATOM 262 CA ILE A 18 0.520 -1.063 3.762 1.00 0.00 C ATOM 263 C ILE A 18 -0.706 -0.671 4.589 1.00 0.00 C ATOM 264 O ILE A 18 -1.633 -0.065 4.094 1.00 0.00 O ATOM 265 CB ILE A 18 0.451 -2.563 3.401 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.538 -2.777 2.261 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.015 -3.391 4.625 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.517 -4.251 1.831 1.00 0.00 C ATOM 0 H ILE A 18 2.485 -1.583 4.408 1.00 0.00 H new ATOM 0 HA ILE A 18 0.517 -0.437 2.870 1.00 0.00 H new ATOM 0 HB ILE A 18 1.446 -2.889 3.098 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.542 -2.495 2.579 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.279 -2.138 1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.059 -4.446 4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.689 -3.255 5.446 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.004 -3.055 4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.225 -4.402 1.016 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.485 -4.518 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.797 -4.880 2.676 1.00 0.00 H new ATOM 280 N ARG A 19 -0.674 -1.035 5.826 1.00 0.00 N ATOM 281 CA ARG A 19 -1.815 -0.711 6.728 1.00 0.00 C ATOM 282 C ARG A 19 -2.200 0.777 6.671 1.00 0.00 C ATOM 283 O ARG A 19 -3.317 1.117 6.334 1.00 0.00 O ATOM 284 CB ARG A 19 -1.393 -1.060 8.174 1.00 0.00 C ATOM 285 CG ARG A 19 -2.649 -1.220 9.064 1.00 0.00 C ATOM 286 CD ARG A 19 -3.168 -2.666 8.980 1.00 0.00 C ATOM 287 NE ARG A 19 -2.223 -3.563 9.704 1.00 0.00 N ATOM 288 CZ ARG A 19 -2.585 -4.785 9.980 1.00 0.00 C ATOM 289 NH1 ARG A 19 -3.314 -5.438 9.117 1.00 0.00 N ATOM 290 NH2 ARG A 19 -2.203 -5.317 11.110 1.00 0.00 N ATOM 0 H ARG A 19 0.093 -1.546 6.263 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.682 -1.288 6.406 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.812 -1.982 8.180 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.750 -0.276 8.574 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.408 -0.970 10.097 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.425 -0.526 8.741 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.163 -2.735 9.419 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.257 -2.974 7.938 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.302 -3.224 9.981 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.592 -4.992 8.243 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.606 -6.395 9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.631 -4.778 11.760 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.477 -6.272 11.343 1.00 0.00 H new ATOM 304 N LEU A 20 -1.268 1.630 7.001 1.00 0.00 N ATOM 305 CA LEU A 20 -1.560 3.088 6.976 1.00 0.00 C ATOM 306 C LEU A 20 -2.129 3.532 5.639 1.00 0.00 C ATOM 307 O LEU A 20 -2.879 4.487 5.571 1.00 0.00 O ATOM 308 CB LEU A 20 -0.248 3.853 7.199 1.00 0.00 C ATOM 309 CG LEU A 20 0.364 3.466 8.552 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.734 4.142 8.675 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.550 3.946 9.701 1.00 0.00 C ATOM 0 H LEU A 20 -0.321 1.380 7.286 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.294 3.294 7.755 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.454 3.629 6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.434 4.927 7.169 1.00 0.00 H new ATOM 0 HG LEU A 20 0.468 2.383 8.614 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.185 3.878 9.632 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.380 3.805 7.864 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.613 5.224 8.617 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.108 3.667 10.658 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.657 5.030 9.652 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.531 3.480 9.605 1.00 0.00 H new ATOM 323 N VAL A 21 -1.774 2.844 4.603 1.00 0.00 N ATOM 324 CA VAL A 21 -2.295 3.233 3.272 1.00 0.00 C ATOM 325 C VAL A 21 -3.811 3.139 3.199 1.00 0.00 C ATOM 326 O VAL A 21 -4.414 2.233 3.738 1.00 0.00 O ATOM 327 CB VAL A 21 -1.685 2.314 2.213 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.952 2.911 0.836 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.176 2.227 2.438 1.00 0.00 C ATOM 0 H VAL A 21 -1.152 2.036 4.616 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.018 4.272 3.095 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.125 1.319 2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.522 2.266 0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.027 2.995 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.498 3.900 0.774 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.267 1.573 1.687 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.262 3.222 2.357 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.021 1.824 3.431 1.00 0.00 H new ATOM 339 N GLN A 22 -4.399 4.100 2.518 1.00 0.00 N ATOM 340 CA GLN A 22 -5.877 4.126 2.368 1.00 0.00 C ATOM 341 C GLN A 22 -6.252 4.538 0.948 1.00 0.00 C ATOM 342 O GLN A 22 -7.139 5.342 0.745 1.00 0.00 O ATOM 343 CB GLN A 22 -6.423 5.175 3.346 1.00 0.00 C ATOM 344 CG GLN A 22 -6.410 4.600 4.762 1.00 0.00 C ATOM 345 CD GLN A 22 -6.951 5.650 5.736 1.00 0.00 C ATOM 346 OE1 GLN A 22 -6.811 6.915 5.446 1.00 0.00 O flip ATOM 347 NE2 GLN A 22 -7.506 5.328 6.767 1.00 0.00 N flip ATOM 0 H GLN A 22 -3.907 4.868 2.061 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.292 3.139 2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.817 6.080 3.303 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.438 5.458 3.065 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.019 3.697 4.806 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.396 4.315 5.042 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.618 4.341 6.999 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.860 6.044 7.401 1.00 0.00 H new ATOM 356 N GLY A 23 -5.567 3.979 -0.008 1.00 0.00 N ATOM 357 CA GLY A 23 -5.873 4.330 -1.425 1.00 0.00 C ATOM 358 C GLY A 23 -7.324 3.993 -1.748 1.00 0.00 C ATOM 359 O GLY A 23 -8.231 4.698 -1.348 1.00 0.00 O ATOM 0 H GLY A 23 -4.816 3.301 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.693 5.392 -1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.208 3.785 -2.094 1.00 0.00 H new ATOM 363 N THR A 24 -7.521 2.922 -2.464 1.00 0.00 N ATOM 364 CA THR A 24 -8.897 2.535 -2.813 1.00 0.00 C ATOM 365 C THR A 24 -9.606 1.973 -1.593 1.00 0.00 C ATOM 366 O THR A 24 -10.780 2.206 -1.386 1.00 0.00 O ATOM 367 CB THR A 24 -8.817 1.453 -3.884 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.726 0.643 -3.508 1.00 0.00 O ATOM 369 CG2 THR A 24 -8.409 2.053 -5.238 1.00 0.00 C ATOM 0 H THR A 24 -6.788 2.307 -2.817 1.00 0.00 H new ATOM 0 HA THR A 24 -9.450 3.403 -3.172 1.00 0.00 H new ATOM 0 HB THR A 24 -9.776 0.942 -3.969 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.036 -0.275 -3.359 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.359 1.262 -5.986 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.146 2.795 -5.544 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.432 2.528 -5.146 1.00 0.00 H new ATOM 377 N GLY A 25 -8.873 1.239 -0.808 1.00 0.00 N ATOM 378 CA GLY A 25 -9.467 0.643 0.408 1.00 0.00 C ATOM 379 C GLY A 25 -8.410 -0.161 1.161 1.00 0.00 C ATOM 380 O GLY A 25 -7.832 -1.085 0.623 1.00 0.00 O ATOM 0 H GLY A 25 -7.887 1.028 -0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.866 1.428 1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.303 -0.002 0.137 1.00 0.00 H new ATOM 384 N LYS A 26 -8.171 0.208 2.388 1.00 0.00 N ATOM 385 CA LYS A 26 -7.158 -0.525 3.184 1.00 0.00 C ATOM 386 C LYS A 26 -7.527 -2.002 3.289 1.00 0.00 C ATOM 387 O LYS A 26 -8.235 -2.521 2.452 1.00 0.00 O ATOM 388 CB LYS A 26 -7.110 0.100 4.593 1.00 0.00 C ATOM 389 CG LYS A 26 -8.524 0.160 5.176 1.00 0.00 C ATOM 390 CD LYS A 26 -8.436 0.515 6.663 1.00 0.00 C ATOM 391 CE LYS A 26 -9.847 0.727 7.214 1.00 0.00 C ATOM 392 NZ LYS A 26 -10.459 1.951 6.626 1.00 0.00 N ATOM 0 H LYS A 26 -8.632 0.981 2.869 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.185 -0.451 2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.463 -0.490 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.683 1.102 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.118 0.904 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.025 -0.799 5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.935 -0.283 7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.840 1.418 6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.466 -0.141 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.810 0.818 8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.231 2.282 7.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.737 2.695 6.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.837 1.731 5.682 1.00 0.00 H new ATOM 406 N ASN A 27 -7.014 -2.654 4.298 1.00 0.00 N ATOM 407 CA ASN A 27 -7.317 -4.105 4.485 1.00 0.00 C ATOM 408 C ASN A 27 -6.868 -4.921 3.269 1.00 0.00 C ATOM 409 O ASN A 27 -6.403 -4.379 2.289 1.00 0.00 O ATOM 410 CB ASN A 27 -8.844 -4.282 4.692 1.00 0.00 C ATOM 411 CG ASN A 27 -9.165 -5.767 4.872 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.358 -6.490 3.913 1.00 0.00 O ATOM 413 ND2 ASN A 27 -9.232 -6.262 6.077 1.00 0.00 N ATOM 0 H ASN A 27 -6.398 -2.246 5.001 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.774 -4.466 5.359 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.171 -3.720 5.567 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.387 -3.883 3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.445 -7.250 6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.071 -5.661 6.885 1.00 0.00 H new ATOM 420 N GLY A 28 -7.017 -6.212 3.358 1.00 0.00 N ATOM 421 CA GLY A 28 -6.604 -7.081 2.218 1.00 0.00 C ATOM 422 C GLY A 28 -7.113 -6.513 0.892 1.00 0.00 C ATOM 423 O GLY A 28 -6.638 -6.878 -0.165 1.00 0.00 O ATOM 0 H GLY A 28 -7.404 -6.702 4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.517 -7.162 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.995 -8.088 2.362 1.00 0.00 H new ATOM 427 N ARG A 29 -8.068 -5.628 0.977 1.00 0.00 N ATOM 428 CA ARG A 29 -8.622 -5.023 -0.271 1.00 0.00 C ATOM 429 C ARG A 29 -7.716 -3.908 -0.794 1.00 0.00 C ATOM 430 O ARG A 29 -8.181 -2.920 -1.328 1.00 0.00 O ATOM 431 CB ARG A 29 -10.024 -4.448 0.045 1.00 0.00 C ATOM 432 CG ARG A 29 -10.745 -5.363 1.056 1.00 0.00 C ATOM 433 CD ARG A 29 -10.806 -6.801 0.511 1.00 0.00 C ATOM 434 NE ARG A 29 -11.601 -7.644 1.451 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.903 -7.552 1.455 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.569 -7.980 0.420 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.496 -7.041 2.501 1.00 0.00 N ATOM 0 H ARG A 29 -8.487 -5.299 1.847 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.686 -5.791 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.931 -3.441 0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.610 -4.369 -0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.220 -5.349 2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.753 -4.992 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.262 -6.809 -0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.800 -7.205 0.402 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.130 -8.288 2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.072 -8.379 -0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.587 -7.916 0.406 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.942 -6.722 3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.513 -6.961 2.523 1.00 0.00 H new ATOM 451 N VAL A 30 -6.434 -4.099 -0.627 1.00 0.00 N ATOM 452 CA VAL A 30 -5.443 -3.078 -1.098 1.00 0.00 C ATOM 453 C VAL A 30 -4.805 -3.521 -2.421 1.00 0.00 C ATOM 454 O VAL A 30 -4.780 -4.697 -2.729 1.00 0.00 O ATOM 455 CB VAL A 30 -4.346 -2.964 0.002 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.071 -2.329 -0.574 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.881 -2.084 1.135 1.00 0.00 C ATOM 0 H VAL A 30 -6.026 -4.921 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.934 -2.119 -1.267 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.102 -3.960 0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.315 -2.257 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.693 -2.947 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.299 -1.332 -0.951 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.124 -1.994 1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.120 -1.095 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.780 -2.536 1.553 1.00 0.00 H new ATOM 467 N LEU A 31 -4.300 -2.557 -3.190 1.00 0.00 N ATOM 468 CA LEU A 31 -3.655 -2.913 -4.510 1.00 0.00 C ATOM 469 C LEU A 31 -2.271 -2.275 -4.652 1.00 0.00 C ATOM 470 O LEU A 31 -1.738 -1.720 -3.712 1.00 0.00 O ATOM 471 CB LEU A 31 -4.586 -2.454 -5.682 1.00 0.00 C ATOM 472 CG LEU A 31 -4.656 -0.894 -5.813 1.00 0.00 C ATOM 473 CD1 LEU A 31 -5.039 -0.532 -7.254 1.00 0.00 C ATOM 474 CD2 LEU A 31 -5.734 -0.337 -4.877 1.00 0.00 C ATOM 0 H LEU A 31 -4.308 -1.563 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.521 -3.994 -4.546 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.223 -2.879 -6.618 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.590 -2.848 -5.521 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.686 -0.471 -5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.090 0.552 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.289 -0.925 -7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.011 -0.965 -7.492 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.776 0.748 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.702 -0.763 -5.143 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.493 -0.600 -3.847 1.00 0.00 H new ATOM 486 N LYS A 32 -1.717 -2.369 -5.830 1.00 0.00 N ATOM 487 CA LYS A 32 -0.374 -1.779 -6.056 1.00 0.00 C ATOM 488 C LYS A 32 -0.426 -0.254 -6.063 1.00 0.00 C ATOM 489 O LYS A 32 0.280 0.395 -5.316 1.00 0.00 O ATOM 490 CB LYS A 32 0.141 -2.257 -7.425 1.00 0.00 C ATOM 491 CG LYS A 32 1.501 -1.607 -7.706 1.00 0.00 C ATOM 492 CD LYS A 32 2.148 -2.288 -8.911 1.00 0.00 C ATOM 493 CE LYS A 32 3.350 -1.459 -9.371 1.00 0.00 C ATOM 494 NZ LYS A 32 3.908 -2.009 -10.636 1.00 0.00 N ATOM 0 H LYS A 32 -2.136 -2.827 -6.639 1.00 0.00 H new ATOM 0 HA LYS A 32 0.284 -2.096 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.235 -3.343 -7.433 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.571 -1.993 -8.207 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.374 -0.542 -7.900 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.147 -1.697 -6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.466 -3.296 -8.647 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.425 -2.384 -9.721 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.049 -0.422 -9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.118 -1.460 -8.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.723 -1.435 -10.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.214 -2.991 -10.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.178 -1.985 -11.377 1.00 0.00 H new ATOM 508 N GLU A 33 -1.256 0.291 -6.907 1.00 0.00 N ATOM 509 CA GLU A 33 -1.358 1.769 -6.970 1.00 0.00 C ATOM 510 C GLU A 33 -1.814 2.339 -5.635 1.00 0.00 C ATOM 511 O GLU A 33 -1.858 3.540 -5.451 1.00 0.00 O ATOM 512 CB GLU A 33 -2.383 2.142 -8.056 1.00 0.00 C ATOM 513 CG GLU A 33 -2.201 3.615 -8.444 1.00 0.00 C ATOM 514 CD GLU A 33 -3.039 3.918 -9.690 1.00 0.00 C ATOM 515 OE1 GLU A 33 -3.551 2.960 -10.247 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.120 5.091 -10.015 1.00 0.00 O ATOM 0 H GLU A 33 -1.862 -0.220 -7.549 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.378 2.184 -7.204 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.251 1.505 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.396 1.974 -7.689 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.507 4.260 -7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.149 3.824 -8.639 1.00 0.00 H new ATOM 523 N ASP A 34 -2.143 1.467 -4.725 1.00 0.00 N ATOM 524 CA ASP A 34 -2.594 1.930 -3.407 1.00 0.00 C ATOM 525 C ASP A 34 -1.424 2.588 -2.672 1.00 0.00 C ATOM 526 O ASP A 34 -1.466 3.756 -2.319 1.00 0.00 O ATOM 527 CB ASP A 34 -3.065 0.675 -2.622 1.00 0.00 C ATOM 528 CG ASP A 34 -4.251 1.014 -1.722 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.141 2.005 -1.026 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.205 0.252 -1.786 1.00 0.00 O ATOM 0 H ASP A 34 -2.115 0.455 -4.847 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.400 2.658 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.346 -0.113 -3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.244 0.288 -2.019 1.00 0.00 H new ATOM 535 N ILE A 35 -0.397 1.814 -2.470 1.00 0.00 N ATOM 536 CA ILE A 35 0.788 2.336 -1.775 1.00 0.00 C ATOM 537 C ILE A 35 1.476 3.407 -2.615 1.00 0.00 C ATOM 538 O ILE A 35 1.973 4.386 -2.094 1.00 0.00 O ATOM 539 CB ILE A 35 1.768 1.171 -1.545 1.00 0.00 C ATOM 540 CG1 ILE A 35 1.038 -0.036 -0.851 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.903 1.676 -0.618 1.00 0.00 C ATOM 542 CD1 ILE A 35 0.754 -1.147 -1.880 1.00 0.00 C ATOM 0 H ILE A 35 -0.336 0.838 -2.761 1.00 0.00 H new ATOM 0 HA ILE A 35 0.483 2.780 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 35 2.164 0.833 -2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.655 -0.428 -0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.104 0.303 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.613 0.868 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.417 2.511 -1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.479 2.004 0.331 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.248 -1.978 -1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.119 -0.754 -2.674 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.694 -1.496 -2.307 1.00 0.00 H new ATOM 554 N ASP A 36 1.496 3.206 -3.907 1.00 0.00 N ATOM 555 CA ASP A 36 2.149 4.211 -4.782 1.00 0.00 C ATOM 556 C ASP A 36 1.704 5.613 -4.400 1.00 0.00 C ATOM 557 O ASP A 36 2.502 6.526 -4.336 1.00 0.00 O ATOM 558 CB ASP A 36 1.733 3.941 -6.233 1.00 0.00 C ATOM 559 CG ASP A 36 2.605 4.777 -7.173 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.669 5.972 -6.933 1.00 0.00 O ATOM 561 OD2 ASP A 36 3.159 4.174 -8.078 1.00 0.00 O ATOM 0 H ASP A 36 1.093 2.400 -4.384 1.00 0.00 H new ATOM 0 HA ASP A 36 3.231 4.136 -4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.842 2.881 -6.463 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.682 4.191 -6.375 1.00 0.00 H new ATOM 566 N ALA A 37 0.432 5.756 -4.149 1.00 0.00 N ATOM 567 CA ALA A 37 -0.087 7.086 -3.768 1.00 0.00 C ATOM 568 C ALA A 37 0.414 7.483 -2.381 1.00 0.00 C ATOM 569 O ALA A 37 0.687 8.638 -2.123 1.00 0.00 O ATOM 570 CB ALA A 37 -1.619 7.022 -3.739 1.00 0.00 C ATOM 0 H ALA A 37 -0.262 5.010 -4.193 1.00 0.00 H new ATOM 0 HA ALA A 37 0.259 7.824 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.019 7.997 -3.459 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.990 6.747 -4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.938 6.276 -3.011 1.00 0.00 H new ATOM 576 N PHE A 38 0.525 6.515 -1.511 1.00 0.00 N ATOM 577 CA PHE A 38 1.006 6.818 -0.137 1.00 0.00 C ATOM 578 C PHE A 38 2.190 7.769 -0.141 1.00 0.00 C ATOM 579 O PHE A 38 2.096 8.897 0.300 1.00 0.00 O ATOM 580 CB PHE A 38 1.479 5.526 0.514 1.00 0.00 C ATOM 581 CG PHE A 38 1.766 5.810 1.978 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.735 5.826 2.880 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.062 6.038 2.420 1.00 0.00 C ATOM 584 CE1 PHE A 38 0.976 6.055 4.217 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.306 6.270 3.759 1.00 0.00 C ATOM 586 CZ PHE A 38 2.262 6.278 4.657 1.00 0.00 C ATOM 0 H PHE A 38 0.305 5.536 -1.692 1.00 0.00 H new ATOM 0 HA PHE A 38 0.178 7.278 0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.718 4.752 0.419 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.375 5.155 0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.276 5.658 2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.881 6.034 1.716 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.156 6.060 4.920 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.315 6.445 4.102 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.451 6.459 5.705 1.00 0.00 H new ATOM 596 N LEU A 39 3.289 7.285 -0.643 1.00 0.00 N ATOM 597 CA LEU A 39 4.505 8.125 -0.690 1.00 0.00 C ATOM 598 C LEU A 39 4.408 9.225 -1.747 1.00 0.00 C ATOM 599 O LEU A 39 5.050 10.250 -1.628 1.00 0.00 O ATOM 600 CB LEU A 39 5.691 7.201 -1.020 1.00 0.00 C ATOM 601 CG LEU A 39 7.008 8.004 -1.033 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.253 8.643 0.354 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.161 7.046 -1.364 1.00 0.00 C ATOM 0 H LEU A 39 3.394 6.344 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 39 4.632 8.619 0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.753 6.400 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.535 6.730 -1.990 1.00 0.00 H new ATOM 0 HG LEU A 39 6.948 8.796 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.185 9.208 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.428 9.313 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.319 7.860 1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.101 7.598 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.211 6.262 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.991 6.596 -2.342 1.00 0.00 H new ATOM 615 N ALA A 40 3.614 9.004 -2.762 1.00 0.00 N ATOM 616 CA ALA A 40 3.483 10.047 -3.819 1.00 0.00 C ATOM 617 C ALA A 40 3.324 11.433 -3.205 1.00 0.00 C ATOM 618 O ALA A 40 3.649 12.427 -3.821 1.00 0.00 O ATOM 619 CB ALA A 40 2.238 9.746 -4.656 1.00 0.00 C ATOM 0 H ALA A 40 3.059 8.160 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 40 4.384 10.033 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.131 10.502 -5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.338 8.763 -5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.357 9.757 -4.015 1.00 0.00 H new ATOM 625 N GLY A 41 2.824 11.472 -2.000 1.00 0.00 N ATOM 626 CA GLY A 41 2.636 12.789 -1.328 1.00 0.00 C ATOM 627 C GLY A 41 3.976 13.512 -1.183 1.00 0.00 C ATOM 628 O GLY A 41 4.332 14.335 -2.003 1.00 0.00 O ATOM 0 H GLY A 41 2.540 10.657 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.945 13.403 -1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.187 12.642 -0.346 1.00 0.00 H new ATOM 632 N GLY A 42 4.692 13.187 -0.143 1.00 0.00 N ATOM 633 CA GLY A 42 6.010 13.846 0.071 1.00 0.00 C ATOM 634 C GLY A 42 7.027 13.355 -0.961 1.00 0.00 C ATOM 635 O GLY A 42 7.553 12.265 -0.848 1.00 0.00 O ATOM 0 H GLY A 42 4.425 12.500 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.899 14.928 -0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.371 13.632 1.077 1.00 0.00 H new ATOM 639 N ALA A 43 7.281 14.171 -1.947 1.00 0.00 N ATOM 640 CA ALA A 43 8.254 13.772 -2.991 1.00 0.00 C ATOM 641 C ALA A 43 8.693 14.980 -3.809 1.00 0.00 C ATOM 642 CB ALA A 43 7.573 12.763 -3.926 1.00 0.00 C ATOM 0 H ALA A 43 6.857 15.091 -2.071 1.00 0.00 H new ATOM 0 HA ALA A 43 9.131 13.335 -2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.274 12.456 -4.703 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.261 11.890 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.700 13.226 -4.387 1.00 0.00 H new TER 648 ALA A 43