USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 Set 1.1: A 49 THR OG1 : rot 180:sc= -0.492 USER MOD Set 1.2: A 51 THR OG1 : rot 50:sc= 0.49 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.322 (180deg=-0.119) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.561 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.461 X(o=-0.46,f=-0.096) USER MOD Single : A 10 LYS NZ :NH3+ -135:sc= -0.0545 (180deg=-0.586) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -112:sc= -1.32 (180deg=-3.77!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.247 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= -3.93! (180deg=-5.86!) USER MOD Single : A 32 GLN : amide:sc= -1.17! K(o=-1.2!,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -2.1! K(o=-2.1!,f=-0.5) USER MOD Single : A 37 ASN : amide:sc= -4.97! C(o=-5!,f=-2.2!) USER MOD Single : A 44 THR OG1 : rot -48:sc= -0.378 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00155 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 0.498 (180deg=-0.0675) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.201 -2.263 4.796 1.00 1.26 N ATOM 2 CA MET A 1 -12.269 -3.309 5.304 1.00 0.43 C ATOM 3 C MET A 1 -10.916 -2.665 5.610 1.00 0.41 C ATOM 4 O MET A 1 -10.609 -1.592 5.129 1.00 0.68 O ATOM 5 CB MET A 1 -12.095 -4.389 4.233 1.00 1.24 C ATOM 6 CG MET A 1 -13.404 -5.169 4.082 1.00 1.63 C ATOM 7 SD MET A 1 -13.313 -6.224 2.614 1.00 2.41 S ATOM 8 CE MET A 1 -15.012 -6.851 2.660 1.00 2.91 C ATOM 0 H1 MET A 1 -13.992 -2.150 5.461 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.693 -1.360 4.706 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.569 -2.548 3.866 1.00 1.26 H new ATOM 0 HA MET A 1 -12.672 -3.760 6.211 1.00 0.43 H new ATOM 0 HB2 MET A 1 -11.818 -3.933 3.282 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.286 -5.065 4.510 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.582 -5.777 4.969 1.00 1.63 H new ATOM 0 HG3 MET A 1 -14.243 -4.479 3.995 1.00 1.63 H new ATOM 0 HE1 MET A 1 -15.171 -7.533 1.825 1.00 2.91 H new ATOM 0 HE2 MET A 1 -15.179 -7.381 3.598 1.00 2.91 H new ATOM 0 HE3 MET A 1 -15.710 -6.017 2.585 1.00 2.91 H new ATOM 20 N THR A 2 -10.099 -3.307 6.405 1.00 0.23 N ATOM 21 CA THR A 2 -8.763 -2.728 6.739 1.00 0.19 C ATOM 22 C THR A 2 -7.723 -3.244 5.744 1.00 0.15 C ATOM 23 O THR A 2 -7.662 -4.421 5.450 1.00 0.20 O ATOM 24 CB THR A 2 -8.359 -3.144 8.156 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.416 -2.838 9.056 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.097 -2.386 8.573 1.00 0.23 C ATOM 0 H THR A 2 -10.300 -4.209 6.838 1.00 0.23 H new ATOM 0 HA THR A 2 -8.817 -1.641 6.683 1.00 0.19 H new ATOM 0 HB THR A 2 -8.160 -4.215 8.178 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.160 -3.105 9.964 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.811 -2.683 9.582 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.287 -2.620 7.882 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.293 -1.314 8.552 1.00 0.23 H new ATOM 34 N TYR A 3 -6.905 -2.363 5.229 1.00 0.10 N ATOM 35 CA TYR A 3 -5.850 -2.770 4.249 1.00 0.08 C ATOM 36 C TYR A 3 -4.479 -2.484 4.855 1.00 0.09 C ATOM 37 O TYR A 3 -4.303 -1.517 5.571 1.00 0.18 O ATOM 38 CB TYR A 3 -6.014 -1.950 2.969 1.00 0.08 C ATOM 39 CG TYR A 3 -7.321 -2.308 2.306 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.488 -1.618 2.654 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.368 -3.320 1.339 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.703 -1.940 2.039 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.583 -3.642 0.723 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.750 -2.952 1.073 1.00 0.15 C ATOM 45 OH TYR A 3 -10.949 -3.270 0.466 1.00 0.19 O ATOM 0 H TYR A 3 -6.922 -1.367 5.447 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.942 -3.832 4.020 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.991 -0.885 3.201 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.184 -2.146 2.290 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.451 -0.836 3.398 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.468 -3.852 1.069 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.603 -1.408 2.309 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.620 -4.423 -0.022 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.807 -3.993 -0.180 1.00 0.19 H new ATOM 55 N LYS A 4 -3.502 -3.308 4.568 1.00 0.10 N ATOM 56 CA LYS A 4 -2.125 -3.090 5.112 1.00 0.10 C ATOM 57 C LYS A 4 -1.181 -2.783 3.957 1.00 0.10 C ATOM 58 O LYS A 4 -1.299 -3.340 2.883 1.00 0.11 O ATOM 59 CB LYS A 4 -1.639 -4.350 5.837 1.00 0.12 C ATOM 60 CG LYS A 4 -0.218 -4.115 6.364 1.00 0.23 C ATOM 61 CD LYS A 4 0.243 -5.324 7.177 1.00 0.45 C ATOM 62 CE LYS A 4 1.681 -5.093 7.648 1.00 1.22 C ATOM 63 NZ LYS A 4 2.180 -6.311 8.343 1.00 1.98 N ATOM 0 H LYS A 4 -3.600 -4.131 3.974 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.143 -2.258 5.816 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.310 -4.591 6.662 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.651 -5.202 5.157 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.464 -3.945 5.531 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.194 -3.219 6.984 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.414 -5.473 8.034 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.187 -6.228 6.571 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.320 -4.860 6.796 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.721 -4.236 8.320 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.157 -6.153 8.662 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.576 -6.514 9.165 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.156 -7.119 7.688 1.00 1.98 H new ATOM 77 N LEU A 5 -0.235 -1.906 4.177 1.00 0.11 N ATOM 78 CA LEU A 5 0.750 -1.552 3.113 1.00 0.11 C ATOM 79 C LEU A 5 2.150 -1.893 3.609 1.00 0.11 C ATOM 80 O LEU A 5 2.571 -1.452 4.660 1.00 0.12 O ATOM 81 CB LEU A 5 0.666 -0.048 2.808 1.00 0.11 C ATOM 82 CG LEU A 5 1.820 0.378 1.884 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.833 -0.495 0.622 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.624 1.842 1.482 1.00 0.13 C ATOM 0 H LEU A 5 -0.102 -1.414 5.061 1.00 0.11 H new ATOM 0 HA LEU A 5 0.529 -2.112 2.204 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.289 0.181 2.336 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.707 0.521 3.737 1.00 0.11 H new ATOM 0 HG LEU A 5 2.766 0.258 2.411 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.653 -0.186 -0.026 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.967 -1.539 0.903 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.888 -0.381 0.091 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.438 2.152 0.827 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.675 1.951 0.958 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.619 2.467 2.375 1.00 0.13 H new ATOM 96 N ILE A 6 2.889 -2.651 2.846 1.00 0.11 N ATOM 97 CA ILE A 6 4.281 -3.004 3.241 1.00 0.13 C ATOM 98 C ILE A 6 5.214 -2.125 2.420 1.00 0.10 C ATOM 99 O ILE A 6 5.181 -2.151 1.206 1.00 0.10 O ATOM 100 CB ILE A 6 4.536 -4.479 2.914 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.563 -5.346 3.717 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.975 -4.859 3.279 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.633 -6.791 3.222 1.00 0.33 C ATOM 0 H ILE A 6 2.584 -3.045 1.956 1.00 0.11 H new ATOM 0 HA ILE A 6 4.444 -2.849 4.308 1.00 0.13 H new ATOM 0 HB ILE A 6 4.386 -4.641 1.847 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.811 -5.302 4.777 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.548 -4.964 3.611 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.145 -5.909 3.042 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.670 -4.242 2.710 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.135 -4.697 4.345 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.939 -7.406 3.795 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.363 -6.828 2.167 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.646 -7.171 3.351 1.00 0.33 H new ATOM 115 N LEU A 7 6.038 -1.330 3.057 1.00 0.11 N ATOM 116 CA LEU A 7 6.956 -0.436 2.292 1.00 0.12 C ATOM 117 C LEU A 7 8.353 -1.037 2.257 1.00 0.11 C ATOM 118 O LEU A 7 9.019 -1.143 3.267 1.00 0.14 O ATOM 119 CB LEU A 7 7.029 0.932 2.976 1.00 0.16 C ATOM 120 CG LEU A 7 5.676 1.648 2.881 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.740 2.945 3.697 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.342 1.971 1.411 1.00 0.25 C ATOM 0 H LEU A 7 6.113 -1.263 4.072 1.00 0.11 H new ATOM 0 HA LEU A 7 6.575 -0.327 1.276 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.310 0.809 4.022 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.803 1.540 2.507 1.00 0.16 H new ATOM 0 HG LEU A 7 4.896 0.999 3.278 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.782 3.461 3.635 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.959 2.709 4.738 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.525 3.588 3.298 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.379 2.479 1.360 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.115 2.617 0.996 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.295 1.046 0.837 1.00 0.25 H new ATOM 134 N ASN A 8 8.812 -1.399 1.090 1.00 0.10 N ATOM 135 CA ASN A 8 10.182 -1.963 0.940 1.00 0.11 C ATOM 136 C ASN A 8 10.916 -1.068 -0.052 1.00 0.12 C ATOM 137 O ASN A 8 11.276 -1.479 -1.137 1.00 0.14 O ATOM 138 CB ASN A 8 10.093 -3.389 0.389 1.00 0.12 C ATOM 139 CG ASN A 8 11.455 -4.072 0.520 1.00 0.15 C ATOM 140 OD1 ASN A 8 11.972 -4.217 1.611 1.00 0.18 O ATOM 141 ND2 ASN A 8 12.064 -4.500 -0.552 1.00 0.17 N ATOM 0 H ASN A 8 8.285 -1.326 0.220 1.00 0.10 H new ATOM 0 HA ASN A 8 10.704 -1.999 1.896 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.337 -3.954 0.934 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.784 -3.368 -0.656 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.973 -4.956 -0.474 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.631 -4.379 -1.467 1.00 0.17 H new ATOM 148 N GLY A 9 11.150 0.157 0.328 1.00 0.14 N ATOM 149 CA GLY A 9 11.874 1.097 -0.568 1.00 0.18 C ATOM 150 C GLY A 9 13.364 0.793 -0.497 1.00 0.20 C ATOM 151 O GLY A 9 13.807 0.024 0.333 1.00 0.24 O ATOM 0 H GLY A 9 10.868 0.548 1.227 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.516 0.993 -1.592 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.684 2.127 -0.267 1.00 0.18 H new ATOM 155 N LYS A 10 14.151 1.403 -1.333 1.00 0.24 N ATOM 156 CA LYS A 10 15.614 1.158 -1.274 1.00 0.30 C ATOM 157 C LYS A 10 16.140 1.717 0.049 1.00 0.34 C ATOM 158 O LYS A 10 16.982 1.129 0.698 1.00 0.52 O ATOM 159 CB LYS A 10 16.296 1.857 -2.454 1.00 0.38 C ATOM 160 CG LYS A 10 15.918 1.139 -3.753 1.00 1.13 C ATOM 161 CD LYS A 10 16.595 1.831 -4.936 1.00 1.51 C ATOM 162 CE LYS A 10 16.217 1.112 -6.231 1.00 2.19 C ATOM 163 NZ LYS A 10 16.722 -0.289 -6.186 1.00 2.71 N ATOM 0 H LYS A 10 13.846 2.059 -2.052 1.00 0.24 H new ATOM 0 HA LYS A 10 15.826 0.091 -1.333 1.00 0.30 H new ATOM 0 HB2 LYS A 10 15.989 2.902 -2.500 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.378 1.848 -2.321 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.225 0.094 -3.706 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.836 1.148 -3.884 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.288 2.876 -4.984 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.677 1.823 -4.805 1.00 1.51 H new ATOM 0 HE2 LYS A 10 15.135 1.116 -6.359 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.641 1.636 -7.088 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 17.171 -0.525 -7.094 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.419 -0.382 -5.420 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.929 -0.939 -6.013 1.00 2.71 H new ATOM 177 N THR A 11 15.631 2.860 0.448 1.00 0.41 N ATOM 178 CA THR A 11 16.074 3.497 1.731 1.00 0.53 C ATOM 179 C THR A 11 14.907 3.528 2.724 1.00 0.44 C ATOM 180 O THR A 11 15.100 3.664 3.916 1.00 0.49 O ATOM 181 CB THR A 11 16.518 4.934 1.451 1.00 0.71 C ATOM 182 OG1 THR A 11 15.375 5.735 1.178 1.00 0.78 O ATOM 183 CG2 THR A 11 17.455 4.956 0.243 1.00 0.92 C ATOM 0 H THR A 11 14.921 3.383 -0.065 1.00 0.41 H new ATOM 0 HA THR A 11 16.899 2.922 2.151 1.00 0.53 H new ATOM 0 HB THR A 11 17.042 5.328 2.322 1.00 0.71 H new ATOM 0 HG1 THR A 11 15.656 6.657 1.000 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.770 5.981 0.045 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.331 4.341 0.450 1.00 0.92 H new ATOM 0 HG23 THR A 11 16.933 4.562 -0.629 1.00 0.92 H new ATOM 191 N LEU A 12 13.695 3.414 2.241 1.00 0.33 N ATOM 192 CA LEU A 12 12.507 3.448 3.154 1.00 0.30 C ATOM 193 C LEU A 12 12.016 2.024 3.425 1.00 0.30 C ATOM 194 O LEU A 12 11.654 1.303 2.516 1.00 0.60 O ATOM 195 CB LEU A 12 11.383 4.252 2.488 1.00 0.35 C ATOM 196 CG LEU A 12 10.144 4.308 3.400 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.497 4.981 4.739 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.036 5.106 2.695 1.00 0.55 C ATOM 0 H LEU A 12 13.475 3.299 1.252 1.00 0.33 H new ATOM 0 HA LEU A 12 12.791 3.915 4.097 1.00 0.30 H new ATOM 0 HB2 LEU A 12 11.729 5.263 2.273 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.119 3.796 1.534 1.00 0.35 H new ATOM 0 HG LEU A 12 9.799 3.294 3.600 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.612 5.014 5.374 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.280 4.410 5.238 1.00 0.53 H new ATOM 0 HD13 LEU A 12 10.849 5.996 4.554 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.155 5.150 3.336 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.388 6.118 2.493 1.00 0.55 H new ATOM 0 HD23 LEU A 12 8.777 4.618 1.755 1.00 0.55 H new ATOM 210 N LYS A 13 11.978 1.620 4.672 1.00 0.20 N ATOM 211 CA LYS A 13 11.487 0.249 5.017 1.00 0.18 C ATOM 212 C LYS A 13 10.501 0.353 6.184 1.00 0.21 C ATOM 213 O LYS A 13 10.820 0.861 7.240 1.00 0.29 O ATOM 214 CB LYS A 13 12.674 -0.633 5.414 1.00 0.20 C ATOM 215 CG LYS A 13 13.543 -0.886 4.180 1.00 0.28 C ATOM 216 CD LYS A 13 14.665 -1.876 4.519 1.00 0.81 C ATOM 217 CE LYS A 13 15.681 -1.234 5.475 1.00 1.32 C ATOM 218 NZ LYS A 13 15.192 -1.374 6.876 1.00 2.02 N ATOM 0 H LYS A 13 12.268 2.185 5.470 1.00 0.20 H new ATOM 0 HA LYS A 13 10.987 -0.195 4.156 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.260 -0.146 6.194 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.320 -1.578 5.825 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.931 -1.282 3.370 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.970 0.053 3.828 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.242 -2.771 4.976 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.167 -2.192 3.605 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.654 -1.714 5.367 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.816 -0.181 5.228 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.943 -0.437 7.252 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.352 -1.988 6.891 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.939 -1.795 7.464 1.00 2.02 H new ATOM 232 N GLY A 14 9.307 -0.126 5.994 1.00 0.19 N ATOM 233 CA GLY A 14 8.306 -0.051 7.096 1.00 0.24 C ATOM 234 C GLY A 14 6.944 -0.557 6.622 1.00 0.20 C ATOM 235 O GLY A 14 6.802 -1.084 5.536 1.00 0.19 O ATOM 0 H GLY A 14 8.980 -0.563 5.132 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.646 -0.646 7.944 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.217 0.978 7.444 1.00 0.24 H new ATOM 239 N GLU A 15 5.935 -0.389 7.438 1.00 0.19 N ATOM 240 CA GLU A 15 4.567 -0.845 7.056 1.00 0.18 C ATOM 241 C GLU A 15 3.520 0.048 7.732 1.00 0.18 C ATOM 242 O GLU A 15 3.788 0.697 8.723 1.00 0.24 O ATOM 243 CB GLU A 15 4.369 -2.299 7.497 1.00 0.23 C ATOM 244 CG GLU A 15 4.819 -2.463 8.953 1.00 0.43 C ATOM 245 CD GLU A 15 6.348 -2.499 9.023 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.959 -2.925 8.056 1.00 1.51 O ATOM 247 OE2 GLU A 15 6.884 -2.100 10.045 1.00 1.68 O ATOM 0 H GLU A 15 6.002 0.047 8.358 1.00 0.19 H new ATOM 0 HA GLU A 15 4.452 -0.778 5.974 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.321 -2.580 7.396 1.00 0.23 H new ATOM 0 HB3 GLU A 15 4.941 -2.966 6.852 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.438 -1.639 9.556 1.00 0.43 H new ATOM 0 HG3 GLU A 15 4.405 -3.381 9.370 1.00 0.43 H new ATOM 254 N THR A 16 2.331 0.080 7.197 1.00 0.16 N ATOM 255 CA THR A 16 1.258 0.930 7.798 1.00 0.17 C ATOM 256 C THR A 16 -0.115 0.356 7.442 1.00 0.16 C ATOM 257 O THR A 16 -0.230 -0.544 6.635 1.00 0.25 O ATOM 258 CB THR A 16 1.375 2.361 7.265 1.00 0.18 C ATOM 259 OG1 THR A 16 0.343 3.159 7.828 1.00 0.34 O ATOM 260 CG2 THR A 16 1.249 2.356 5.742 1.00 0.30 C ATOM 0 H THR A 16 2.053 -0.446 6.368 1.00 0.16 H new ATOM 0 HA THR A 16 1.372 0.940 8.882 1.00 0.17 H new ATOM 0 HB THR A 16 2.345 2.773 7.542 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.417 4.076 7.490 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.333 3.376 5.367 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.043 1.745 5.313 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.281 1.943 5.458 1.00 0.30 H new ATOM 268 N THR A 17 -1.161 0.867 8.048 1.00 0.15 N ATOM 269 CA THR A 17 -2.538 0.355 7.762 1.00 0.14 C ATOM 270 C THR A 17 -3.507 1.530 7.658 1.00 0.15 C ATOM 271 O THR A 17 -3.244 2.615 8.138 1.00 0.21 O ATOM 272 CB THR A 17 -2.994 -0.560 8.902 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.133 0.204 10.091 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.964 -1.667 9.122 1.00 0.20 C ATOM 0 H THR A 17 -1.118 1.622 8.733 1.00 0.15 H new ATOM 0 HA THR A 17 -2.524 -0.201 6.824 1.00 0.14 H new ATOM 0 HB THR A 17 -3.952 -1.011 8.642 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.427 -0.379 10.822 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.294 -2.315 9.934 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.860 -2.254 8.209 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.002 -1.223 9.380 1.00 0.20 H new ATOM 282 N THR A 18 -4.629 1.314 7.036 1.00 0.13 N ATOM 283 CA THR A 18 -5.627 2.408 6.894 1.00 0.16 C ATOM 284 C THR A 18 -7.016 1.793 6.710 1.00 0.14 C ATOM 285 O THR A 18 -7.149 0.634 6.368 1.00 0.12 O ATOM 286 CB THR A 18 -5.266 3.267 5.672 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.019 4.471 5.711 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.583 2.513 4.369 1.00 0.18 C ATOM 0 H THR A 18 -4.900 0.424 6.618 1.00 0.13 H new ATOM 0 HA THR A 18 -5.625 3.036 7.785 1.00 0.16 H new ATOM 0 HB THR A 18 -4.199 3.488 5.699 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.792 5.024 4.935 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.321 3.137 3.515 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.006 1.589 4.334 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.647 2.278 4.334 1.00 0.18 H new ATOM 296 N GLU A 19 -8.054 2.560 6.922 1.00 0.17 N ATOM 297 CA GLU A 19 -9.441 2.031 6.749 1.00 0.19 C ATOM 298 C GLU A 19 -9.959 2.495 5.391 1.00 0.20 C ATOM 299 O GLU A 19 -9.841 3.651 5.037 1.00 0.28 O ATOM 300 CB GLU A 19 -10.341 2.581 7.860 1.00 0.27 C ATOM 301 CG GLU A 19 -11.758 2.017 7.708 1.00 1.13 C ATOM 302 CD GLU A 19 -12.651 2.570 8.820 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.119 3.183 9.732 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.852 2.368 8.744 1.00 2.16 O ATOM 0 H GLU A 19 -8.000 3.537 7.210 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.442 0.942 6.802 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.936 2.312 8.835 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.366 3.670 7.814 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.165 2.286 6.733 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.734 0.928 7.754 1.00 1.13 H new ATOM 311 N ALA A 20 -10.521 1.608 4.613 1.00 0.20 N ATOM 312 CA ALA A 20 -11.027 2.016 3.269 1.00 0.24 C ATOM 313 C ALA A 20 -12.248 1.162 2.901 1.00 0.28 C ATOM 314 O ALA A 20 -12.321 -0.009 3.212 1.00 0.39 O ATOM 315 CB ALA A 20 -9.892 1.824 2.236 1.00 0.25 C ATOM 0 H ALA A 20 -10.651 0.624 4.848 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.331 3.063 3.277 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.246 2.118 1.248 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.038 2.442 2.514 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.591 0.777 2.217 1.00 0.25 H new ATOM 321 N VAL A 21 -13.209 1.757 2.248 1.00 0.27 N ATOM 322 CA VAL A 21 -14.436 1.007 1.862 1.00 0.33 C ATOM 323 C VAL A 21 -14.085 -0.137 0.905 1.00 0.29 C ATOM 324 O VAL A 21 -14.742 -1.160 0.885 1.00 0.38 O ATOM 325 CB VAL A 21 -15.420 1.966 1.184 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.991 2.927 2.228 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.689 2.774 0.107 1.00 0.55 C ATOM 0 H VAL A 21 -13.196 2.737 1.964 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.891 0.583 2.757 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.227 1.393 0.727 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.692 3.611 1.749 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.509 2.359 3.000 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.179 3.497 2.680 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.390 3.456 -0.375 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.883 3.347 0.566 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.273 2.095 -0.638 1.00 0.55 H new ATOM 337 N ASP A 22 -13.064 0.019 0.105 1.00 0.23 N ATOM 338 CA ASP A 22 -12.706 -1.075 -0.844 1.00 0.24 C ATOM 339 C ASP A 22 -11.256 -0.924 -1.306 1.00 0.20 C ATOM 340 O ASP A 22 -10.549 -0.026 -0.902 1.00 0.26 O ATOM 341 CB ASP A 22 -13.634 -1.022 -2.059 1.00 0.27 C ATOM 342 CG ASP A 22 -13.600 0.380 -2.668 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.586 0.726 -3.251 1.00 0.98 O ATOM 344 OD2 ASP A 22 -14.586 1.086 -2.539 1.00 1.16 O ATOM 0 H ASP A 22 -12.469 0.846 0.067 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.818 -2.033 -0.336 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.323 -1.759 -2.799 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.652 -1.277 -1.764 1.00 0.27 H new ATOM 349 N ALA A 23 -10.805 -1.815 -2.140 1.00 0.19 N ATOM 350 CA ALA A 23 -9.401 -1.740 -2.625 1.00 0.18 C ATOM 351 C ALA A 23 -9.225 -0.543 -3.564 1.00 0.19 C ATOM 352 O ALA A 23 -8.196 0.104 -3.569 1.00 0.26 O ATOM 353 CB ALA A 23 -9.051 -3.029 -3.370 1.00 0.23 C ATOM 0 H ALA A 23 -11.350 -2.595 -2.508 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.737 -1.617 -1.769 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.022 -2.976 -3.726 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.158 -3.879 -2.696 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.723 -3.152 -4.219 1.00 0.23 H new ATOM 359 N ALA A 24 -10.203 -0.252 -4.382 1.00 0.22 N ATOM 360 CA ALA A 24 -10.071 0.883 -5.338 1.00 0.24 C ATOM 361 C ALA A 24 -9.729 2.181 -4.601 1.00 0.22 C ATOM 362 O ALA A 24 -8.938 2.969 -5.082 1.00 0.27 O ATOM 363 CB ALA A 24 -11.381 1.062 -6.106 1.00 0.29 C ATOM 0 H ALA A 24 -11.090 -0.754 -4.428 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.263 0.656 -6.033 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.282 1.893 -6.805 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.607 0.149 -6.657 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.188 1.272 -5.404 1.00 0.29 H new ATOM 369 N THR A 25 -10.288 2.430 -3.438 1.00 0.20 N ATOM 370 CA THR A 25 -9.957 3.681 -2.697 1.00 0.21 C ATOM 371 C THR A 25 -8.550 3.569 -2.117 1.00 0.17 C ATOM 372 O THR A 25 -7.818 4.536 -2.036 1.00 0.23 O ATOM 373 CB THR A 25 -10.971 3.925 -1.575 1.00 0.25 C ATOM 374 OG1 THR A 25 -10.471 4.928 -0.702 1.00 0.44 O ATOM 375 CG2 THR A 25 -11.197 2.637 -0.793 1.00 0.36 C ATOM 0 H THR A 25 -10.959 1.818 -2.974 1.00 0.20 H new ATOM 0 HA THR A 25 -10.000 4.524 -3.386 1.00 0.21 H new ATOM 0 HB THR A 25 -11.917 4.251 -2.007 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.118 5.088 0.017 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.919 2.817 0.004 1.00 0.36 H new ATOM 0 HG22 THR A 25 -11.580 1.867 -1.463 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.254 2.304 -0.359 1.00 0.36 H new ATOM 383 N ALA A 26 -8.163 2.387 -1.717 1.00 0.12 N ATOM 384 CA ALA A 26 -6.804 2.197 -1.146 1.00 0.12 C ATOM 385 C ALA A 26 -5.770 2.598 -2.200 1.00 0.13 C ATOM 386 O ALA A 26 -4.755 3.195 -1.899 1.00 0.18 O ATOM 387 CB ALA A 26 -6.632 0.726 -0.758 1.00 0.12 C ATOM 0 H ALA A 26 -8.734 1.543 -1.763 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.667 2.815 -0.259 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.638 0.574 -0.338 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.384 0.455 -0.017 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.751 0.100 -1.642 1.00 0.12 H new ATOM 393 N GLU A 27 -6.017 2.261 -3.425 1.00 0.13 N ATOM 394 CA GLU A 27 -5.030 2.617 -4.480 1.00 0.17 C ATOM 395 C GLU A 27 -4.779 4.129 -4.475 1.00 0.18 C ATOM 396 O GLU A 27 -3.650 4.578 -4.502 1.00 0.27 O ATOM 397 CB GLU A 27 -5.574 2.203 -5.849 1.00 0.21 C ATOM 398 CG GLU A 27 -5.581 0.678 -5.956 1.00 0.30 C ATOM 399 CD GLU A 27 -6.318 0.263 -7.230 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.769 1.144 -7.943 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.423 -0.928 -7.469 1.00 1.03 O ATOM 0 H GLU A 27 -6.847 1.761 -3.745 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.094 2.095 -4.280 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.583 2.592 -5.984 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.959 2.631 -6.641 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.559 0.299 -5.974 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.067 0.243 -5.083 1.00 0.30 H new ATOM 408 N LYS A 28 -5.818 4.921 -4.454 1.00 0.17 N ATOM 409 CA LYS A 28 -5.627 6.402 -4.464 1.00 0.21 C ATOM 410 C LYS A 28 -4.963 6.878 -3.167 1.00 0.19 C ATOM 411 O LYS A 28 -4.121 7.754 -3.176 1.00 0.23 O ATOM 412 CB LYS A 28 -6.989 7.084 -4.593 1.00 0.28 C ATOM 413 CG LYS A 28 -7.555 6.852 -5.994 1.00 1.25 C ATOM 414 CD LYS A 28 -9.013 7.326 -6.041 1.00 1.32 C ATOM 415 CE LYS A 28 -9.090 8.811 -5.668 1.00 1.98 C ATOM 416 NZ LYS A 28 -10.358 9.392 -6.191 1.00 2.67 N ATOM 0 H LYS A 28 -6.789 4.608 -4.430 1.00 0.17 H new ATOM 0 HA LYS A 28 -4.985 6.660 -5.306 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.676 6.690 -3.844 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.890 8.153 -4.403 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.962 7.392 -6.732 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.497 5.794 -6.251 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.423 7.171 -7.039 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.619 6.737 -5.352 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.044 8.927 -4.585 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -8.235 9.345 -6.082 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.409 10.399 -5.937 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -10.384 9.294 -7.226 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.168 8.889 -5.775 1.00 2.67 H new ATOM 430 N VAL A 29 -5.360 6.336 -2.049 1.00 0.18 N ATOM 431 CA VAL A 29 -4.781 6.789 -0.750 1.00 0.18 C ATOM 432 C VAL A 29 -3.308 6.386 -0.633 1.00 0.15 C ATOM 433 O VAL A 29 -2.450 7.209 -0.382 1.00 0.18 O ATOM 434 CB VAL A 29 -5.579 6.148 0.389 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.923 6.470 1.734 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.008 6.692 0.373 1.00 0.23 C ATOM 0 H VAL A 29 -6.061 5.598 -1.977 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.839 7.876 -0.695 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.596 5.067 0.252 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.497 6.010 2.538 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.905 6.079 1.745 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.898 7.550 1.877 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.579 6.238 1.183 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.987 7.774 0.506 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.478 6.453 -0.581 1.00 0.23 H new ATOM 446 N PHE A 30 -3.007 5.130 -0.788 1.00 0.10 N ATOM 447 CA PHE A 30 -1.586 4.696 -0.654 1.00 0.09 C ATOM 448 C PHE A 30 -0.726 5.337 -1.745 1.00 0.10 C ATOM 449 O PHE A 30 0.407 5.705 -1.508 1.00 0.15 O ATOM 450 CB PHE A 30 -1.474 3.171 -0.764 1.00 0.10 C ATOM 451 CG PHE A 30 -2.021 2.494 0.486 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.485 2.781 1.757 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.059 1.564 0.369 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.993 2.137 2.893 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.566 0.923 1.506 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.031 1.209 2.769 1.00 0.10 C ATOM 0 H PHE A 30 -3.674 4.388 -1.000 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.231 5.015 0.326 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.023 2.824 -1.640 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.431 2.888 -0.909 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.683 3.497 1.856 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.472 1.339 -0.603 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.582 2.358 3.867 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.370 0.208 1.409 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.420 0.713 3.646 1.00 0.10 H new ATOM 466 N LYS A 31 -1.235 5.469 -2.938 1.00 0.10 N ATOM 467 CA LYS A 31 -0.411 6.080 -4.019 1.00 0.12 C ATOM 468 C LYS A 31 -0.048 7.519 -3.648 1.00 0.13 C ATOM 469 O LYS A 31 1.076 7.946 -3.827 1.00 0.16 O ATOM 470 CB LYS A 31 -1.184 6.060 -5.339 1.00 0.13 C ATOM 471 CG LYS A 31 -0.329 6.691 -6.443 1.00 0.21 C ATOM 472 CD LYS A 31 -0.882 6.296 -7.817 1.00 0.67 C ATOM 473 CE LYS A 31 -2.314 6.813 -7.966 1.00 1.32 C ATOM 474 NZ LYS A 31 -3.240 5.918 -7.219 1.00 2.07 N ATOM 0 H LYS A 31 -2.176 5.184 -3.210 1.00 0.10 H new ATOM 0 HA LYS A 31 0.506 5.502 -4.136 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.442 5.035 -5.606 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.121 6.607 -5.232 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.328 7.776 -6.339 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.705 6.361 -6.348 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.252 6.709 -8.605 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.863 5.212 -7.929 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.387 7.831 -7.584 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.593 6.847 -9.019 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -4.155 5.877 -7.711 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -2.832 4.963 -7.166 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.381 6.289 -6.257 1.00 2.07 H new ATOM 488 N GLN A 32 -0.977 8.272 -3.121 1.00 0.13 N ATOM 489 CA GLN A 32 -0.658 9.673 -2.735 1.00 0.16 C ATOM 490 C GLN A 32 0.320 9.643 -1.564 1.00 0.16 C ATOM 491 O GLN A 32 1.278 10.389 -1.512 1.00 0.19 O ATOM 492 CB GLN A 32 -1.942 10.386 -2.303 1.00 0.19 C ATOM 493 CG GLN A 32 -1.654 11.870 -2.066 1.00 0.28 C ATOM 494 CD GLN A 32 -2.902 12.546 -1.493 1.00 1.02 C ATOM 495 OE1 GLN A 32 -2.866 13.703 -1.128 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.009 11.862 -1.387 1.00 1.77 N ATOM 0 H GLN A 32 -1.937 7.978 -2.943 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.217 10.203 -3.580 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.708 10.272 -3.070 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.333 9.932 -1.393 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.817 11.984 -1.377 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.365 12.349 -3.001 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.039 10.890 -1.694 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.844 12.300 -0.997 1.00 1.77 H new ATOM 505 N TYR A 33 0.076 8.775 -0.623 1.00 0.14 N ATOM 506 CA TYR A 33 0.974 8.669 0.557 1.00 0.15 C ATOM 507 C TYR A 33 2.387 8.312 0.096 1.00 0.16 C ATOM 508 O TYR A 33 3.359 8.916 0.506 1.00 0.19 O ATOM 509 CB TYR A 33 0.449 7.569 1.481 1.00 0.17 C ATOM 510 CG TYR A 33 1.318 7.478 2.708 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.432 6.631 2.717 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.006 8.236 3.842 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.233 6.543 3.861 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.806 8.148 4.986 1.00 0.24 C ATOM 515 CZ TYR A 33 2.921 7.302 4.996 1.00 0.26 C ATOM 516 OH TYR A 33 3.712 7.215 6.122 1.00 0.30 O ATOM 0 H TYR A 33 -0.714 8.130 -0.622 1.00 0.14 H new ATOM 0 HA TYR A 33 0.999 9.621 1.087 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.581 7.783 1.768 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.442 6.613 0.957 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.673 6.046 1.842 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.146 8.890 3.834 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.093 5.889 3.869 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.563 8.733 5.861 1.00 0.24 H new ATOM 0 HH TYR A 33 3.357 7.807 6.818 1.00 0.30 H new ATOM 526 N ALA A 34 2.504 7.332 -0.754 1.00 0.15 N ATOM 527 CA ALA A 34 3.852 6.928 -1.244 1.00 0.18 C ATOM 528 C ALA A 34 4.493 8.098 -1.995 1.00 0.20 C ATOM 529 O ALA A 34 5.664 8.381 -1.839 1.00 0.25 O ATOM 530 CB ALA A 34 3.712 5.711 -2.171 1.00 0.20 C ATOM 0 H ALA A 34 1.725 6.792 -1.131 1.00 0.15 H new ATOM 0 HA ALA A 34 4.488 6.660 -0.400 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.697 5.413 -2.531 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.261 4.885 -1.621 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.079 5.971 -3.019 1.00 0.20 H new ATOM 536 N ASN A 35 3.738 8.781 -2.810 1.00 0.20 N ATOM 537 CA ASN A 35 4.323 9.925 -3.557 1.00 0.25 C ATOM 538 C ASN A 35 4.839 10.941 -2.544 1.00 0.26 C ATOM 539 O ASN A 35 5.894 11.521 -2.704 1.00 0.33 O ATOM 540 CB ASN A 35 3.244 10.576 -4.422 1.00 0.29 C ATOM 541 CG ASN A 35 2.777 9.587 -5.492 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.810 9.838 -6.185 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.419 8.464 -5.653 1.00 1.23 N ATOM 0 H ASN A 35 2.751 8.598 -2.989 1.00 0.20 H new ATOM 0 HA ASN A 35 5.135 9.581 -4.198 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.401 10.881 -3.802 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.636 11.478 -4.892 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.110 7.797 -6.360 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.230 8.253 -5.072 1.00 1.23 H new ATOM 550 N ASP A 36 4.093 11.154 -1.495 1.00 0.26 N ATOM 551 CA ASP A 36 4.515 12.125 -0.454 1.00 0.30 C ATOM 552 C ASP A 36 5.810 11.638 0.199 1.00 0.32 C ATOM 553 O ASP A 36 6.568 12.412 0.746 1.00 0.45 O ATOM 554 CB ASP A 36 3.418 12.226 0.607 1.00 0.38 C ATOM 555 CG ASP A 36 2.166 12.852 -0.012 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.314 13.654 -0.918 1.00 1.29 O ATOM 557 OD2 ASP A 36 1.079 12.510 0.425 1.00 1.19 O ATOM 0 H ASP A 36 3.202 10.691 -1.316 1.00 0.26 H new ATOM 0 HA ASP A 36 4.682 13.102 -0.906 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.186 11.237 1.001 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.763 12.830 1.446 1.00 0.38 H new ATOM 562 N ASN A 37 6.065 10.354 0.158 1.00 0.33 N ATOM 563 CA ASN A 37 7.304 9.806 0.788 1.00 0.40 C ATOM 564 C ASN A 37 8.387 9.619 -0.277 1.00 0.42 C ATOM 565 O ASN A 37 9.443 9.081 -0.008 1.00 0.59 O ATOM 566 CB ASN A 37 6.988 8.451 1.427 1.00 0.43 C ATOM 567 CG ASN A 37 5.989 8.643 2.570 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.520 7.683 3.149 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.636 9.850 2.918 1.00 0.59 N ATOM 0 H ASN A 37 5.465 9.659 -0.287 1.00 0.33 H new ATOM 0 HA ASN A 37 7.660 10.501 1.548 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.575 7.773 0.680 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.903 7.993 1.803 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.967 9.987 3.676 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.029 10.656 2.433 1.00 0.59 H new ATOM 576 N GLY A 38 8.149 10.070 -1.481 1.00 0.32 N ATOM 577 CA GLY A 38 9.181 9.928 -2.546 1.00 0.38 C ATOM 578 C GLY A 38 9.334 8.461 -2.960 1.00 0.39 C ATOM 579 O GLY A 38 10.416 8.023 -3.298 1.00 0.72 O ATOM 0 H GLY A 38 7.286 10.529 -1.771 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.902 10.528 -3.412 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.136 10.311 -2.187 1.00 0.38 H new ATOM 583 N VAL A 39 8.265 7.695 -2.952 1.00 0.24 N ATOM 584 CA VAL A 39 8.349 6.254 -3.358 1.00 0.22 C ATOM 585 C VAL A 39 7.592 6.063 -4.676 1.00 0.25 C ATOM 586 O VAL A 39 6.426 6.391 -4.779 1.00 0.40 O ATOM 587 CB VAL A 39 7.693 5.390 -2.281 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.802 3.914 -2.670 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.395 5.621 -0.944 1.00 0.32 C ATOM 0 H VAL A 39 7.334 8.009 -2.680 1.00 0.24 H new ATOM 0 HA VAL A 39 9.393 5.965 -3.480 1.00 0.22 H new ATOM 0 HB VAL A 39 6.641 5.662 -2.189 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.334 3.300 -1.901 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.297 3.750 -3.622 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.853 3.639 -2.764 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.927 5.005 -0.176 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.447 5.351 -1.034 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.312 6.672 -0.666 1.00 0.32 H new ATOM 599 N ASP A 40 8.234 5.533 -5.684 1.00 0.27 N ATOM 600 CA ASP A 40 7.530 5.322 -6.987 1.00 0.29 C ATOM 601 C ASP A 40 8.119 4.119 -7.733 1.00 0.26 C ATOM 602 O ASP A 40 9.173 4.208 -8.330 1.00 0.36 O ATOM 603 CB ASP A 40 7.681 6.574 -7.855 1.00 0.39 C ATOM 604 CG ASP A 40 9.162 6.818 -8.149 1.00 0.66 C ATOM 605 OD1 ASP A 40 9.891 7.115 -7.216 1.00 1.21 O ATOM 606 OD2 ASP A 40 9.545 6.696 -9.300 1.00 1.33 O ATOM 0 H ASP A 40 9.210 5.238 -5.664 1.00 0.27 H new ATOM 0 HA ASP A 40 6.476 5.129 -6.785 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.130 6.451 -8.787 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.254 7.437 -7.344 1.00 0.39 H new ATOM 611 N GLY A 41 7.467 2.985 -7.686 1.00 0.20 N ATOM 612 CA GLY A 41 8.033 1.786 -8.381 1.00 0.22 C ATOM 613 C GLY A 41 6.933 0.785 -8.751 1.00 0.18 C ATOM 614 O GLY A 41 5.946 1.140 -9.366 1.00 0.26 O ATOM 0 H GLY A 41 6.580 2.836 -7.204 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.559 2.100 -9.282 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.766 1.302 -7.736 1.00 0.22 H new ATOM 618 N GLU A 42 7.106 -0.474 -8.419 1.00 0.13 N ATOM 619 CA GLU A 42 6.086 -1.503 -8.794 1.00 0.15 C ATOM 620 C GLU A 42 5.083 -1.715 -7.662 1.00 0.14 C ATOM 621 O GLU A 42 5.446 -1.936 -6.524 1.00 0.18 O ATOM 622 CB GLU A 42 6.792 -2.828 -9.076 1.00 0.21 C ATOM 623 CG GLU A 42 7.610 -2.713 -10.363 1.00 0.31 C ATOM 624 CD GLU A 42 6.663 -2.624 -11.561 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.550 -3.112 -11.447 1.00 1.98 O ATOM 626 OE2 GLU A 42 7.065 -2.068 -12.568 1.00 2.07 O ATOM 0 H GLU A 42 7.911 -0.832 -7.904 1.00 0.13 H new ATOM 0 HA GLU A 42 5.553 -1.154 -9.678 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.443 -3.089 -8.242 1.00 0.21 H new ATOM 0 HB3 GLU A 42 6.059 -3.629 -9.170 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.248 -1.830 -10.324 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.267 -3.577 -10.468 1.00 0.31 H new ATOM 633 N TRP A 43 3.815 -1.654 -7.979 1.00 0.13 N ATOM 634 CA TRP A 43 2.750 -1.852 -6.949 1.00 0.11 C ATOM 635 C TRP A 43 2.073 -3.207 -7.149 1.00 0.11 C ATOM 636 O TRP A 43 1.807 -3.621 -8.260 1.00 0.13 O ATOM 637 CB TRP A 43 1.700 -0.755 -7.107 1.00 0.12 C ATOM 638 CG TRP A 43 2.259 0.534 -6.617 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.075 1.348 -7.324 1.00 0.13 C ATOM 640 CD2 TRP A 43 2.062 1.165 -5.326 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.390 2.444 -6.543 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.788 2.376 -5.303 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.328 0.806 -4.182 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.787 3.203 -4.185 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.324 1.638 -3.052 1.00 0.11 C ATOM 646 CH2 TRP A 43 2.052 2.834 -3.052 1.00 0.12 C ATOM 0 H TRP A 43 3.468 -1.473 -8.921 1.00 0.13 H new ATOM 0 HA TRP A 43 3.200 -1.813 -5.957 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.407 -0.664 -8.153 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.802 -1.012 -6.546 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.423 1.171 -8.331 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.993 3.209 -6.846 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.764 -0.115 -4.173 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.350 4.125 -4.191 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.757 1.354 -2.178 1.00 0.11 H new ATOM 0 HH2 TRP A 43 2.047 3.471 -2.180 1.00 0.12 H new ATOM 657 N THR A 44 1.778 -3.890 -6.077 1.00 0.10 N ATOM 658 CA THR A 44 1.094 -5.214 -6.178 1.00 0.10 C ATOM 659 C THR A 44 -0.006 -5.252 -5.119 1.00 0.11 C ATOM 660 O THR A 44 0.106 -4.626 -4.084 1.00 0.22 O ATOM 661 CB THR A 44 2.103 -6.334 -5.910 1.00 0.12 C ATOM 662 OG1 THR A 44 2.395 -6.382 -4.523 1.00 0.22 O ATOM 663 CG2 THR A 44 3.390 -6.064 -6.691 1.00 0.22 C ATOM 0 H THR A 44 1.983 -3.586 -5.125 1.00 0.10 H new ATOM 0 HA THR A 44 0.672 -5.352 -7.173 1.00 0.10 H new ATOM 0 HB THR A 44 1.680 -7.287 -6.229 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.596 -5.479 -4.200 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.107 -6.862 -6.499 1.00 0.22 H new ATOM 0 HG22 THR A 44 3.167 -6.025 -7.757 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.815 -5.111 -6.374 1.00 0.22 H new ATOM 671 N TYR A 45 -1.077 -5.960 -5.372 1.00 0.09 N ATOM 672 CA TYR A 45 -2.200 -6.016 -4.383 1.00 0.09 C ATOM 673 C TYR A 45 -2.677 -7.458 -4.218 1.00 0.10 C ATOM 674 O TYR A 45 -2.863 -8.180 -5.179 1.00 0.10 O ATOM 675 CB TYR A 45 -3.356 -5.138 -4.881 1.00 0.10 C ATOM 676 CG TYR A 45 -4.585 -5.368 -4.025 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.560 -5.034 -2.666 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.743 -5.924 -4.588 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.692 -5.255 -1.870 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.871 -6.146 -3.792 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.846 -5.811 -2.433 1.00 0.11 C ATOM 682 OH TYR A 45 -7.960 -6.032 -1.648 1.00 0.12 O ATOM 0 H TYR A 45 -1.224 -6.504 -6.222 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.853 -5.648 -3.418 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.068 -4.087 -4.844 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.579 -5.371 -5.922 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.669 -4.606 -2.231 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.763 -6.181 -5.637 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.674 -4.996 -0.822 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.762 -6.576 -4.226 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.674 -6.422 -2.195 1.00 0.12 H new ATOM 692 N ASP A 46 -2.889 -7.869 -2.995 1.00 0.10 N ATOM 693 CA ASP A 46 -3.372 -9.253 -2.718 1.00 0.12 C ATOM 694 C ASP A 46 -4.794 -9.163 -2.161 1.00 0.13 C ATOM 695 O ASP A 46 -5.010 -8.713 -1.053 1.00 0.19 O ATOM 696 CB ASP A 46 -2.455 -9.906 -1.685 1.00 0.13 C ATOM 697 CG ASP A 46 -2.833 -11.378 -1.521 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.945 -11.727 -1.879 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.003 -12.131 -1.038 1.00 0.21 O ATOM 0 H ASP A 46 -2.745 -7.295 -2.164 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.366 -9.850 -3.630 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.415 -9.820 -2.001 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.541 -9.389 -0.729 1.00 0.13 H new ATOM 704 N ASP A 47 -5.767 -9.576 -2.924 1.00 0.17 N ATOM 705 CA ASP A 47 -7.180 -9.506 -2.456 1.00 0.20 C ATOM 706 C ASP A 47 -7.407 -10.494 -1.307 1.00 0.22 C ATOM 707 O ASP A 47 -8.228 -10.273 -0.440 1.00 0.31 O ATOM 708 CB ASP A 47 -8.112 -9.851 -3.619 1.00 0.26 C ATOM 709 CG ASP A 47 -9.556 -9.518 -3.235 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.790 -9.244 -2.070 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.401 -9.541 -4.114 1.00 1.16 O ATOM 0 H ASP A 47 -5.643 -9.962 -3.860 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.390 -8.498 -2.099 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.823 -9.291 -4.508 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.025 -10.909 -3.866 1.00 0.26 H new ATOM 716 N ALA A 48 -6.695 -11.587 -1.302 1.00 0.21 N ATOM 717 CA ALA A 48 -6.880 -12.598 -0.221 1.00 0.23 C ATOM 718 C ALA A 48 -6.445 -12.024 1.131 1.00 0.22 C ATOM 719 O ALA A 48 -7.072 -12.263 2.144 1.00 0.30 O ATOM 720 CB ALA A 48 -6.040 -13.835 -0.541 1.00 0.29 C ATOM 0 H ALA A 48 -5.991 -11.825 -2.001 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.935 -12.866 -0.164 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.171 -14.578 0.246 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.360 -14.256 -1.494 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.989 -13.555 -0.603 1.00 0.29 H new ATOM 726 N THR A 49 -5.372 -11.278 1.154 1.00 0.19 N ATOM 727 CA THR A 49 -4.880 -10.688 2.442 1.00 0.21 C ATOM 728 C THR A 49 -5.205 -9.195 2.493 1.00 0.18 C ATOM 729 O THR A 49 -4.885 -8.518 3.450 1.00 0.20 O ATOM 730 CB THR A 49 -3.365 -10.878 2.543 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.738 -10.275 1.421 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.035 -12.371 2.575 1.00 0.42 C ATOM 0 H THR A 49 -4.810 -11.049 0.334 1.00 0.19 H new ATOM 0 HA THR A 49 -5.372 -11.191 3.274 1.00 0.21 H new ATOM 0 HB THR A 49 -3.001 -10.410 3.458 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.767 -10.395 1.485 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.955 -12.504 2.647 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.515 -12.831 3.438 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.399 -12.844 1.663 1.00 0.42 H new ATOM 740 N LYS A 50 -5.832 -8.669 1.476 1.00 0.15 N ATOM 741 CA LYS A 50 -6.160 -7.214 1.491 1.00 0.14 C ATOM 742 C LYS A 50 -4.888 -6.440 1.835 1.00 0.13 C ATOM 743 O LYS A 50 -4.903 -5.508 2.613 1.00 0.16 O ATOM 744 CB LYS A 50 -7.222 -6.938 2.560 1.00 0.18 C ATOM 745 CG LYS A 50 -8.429 -7.861 2.355 1.00 0.29 C ATOM 746 CD LYS A 50 -9.172 -7.479 1.071 1.00 0.81 C ATOM 747 CE LYS A 50 -10.557 -8.130 1.071 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.435 -9.562 1.464 1.00 2.16 N ATOM 0 H LYS A 50 -6.129 -9.177 0.643 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.543 -6.906 0.518 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.799 -7.094 3.552 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.538 -5.896 2.509 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.098 -8.898 2.298 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -9.102 -7.788 3.209 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.268 -6.395 1.002 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.605 -7.805 0.199 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.216 -7.607 1.764 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.007 -8.051 0.082 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.307 -10.068 1.208 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -9.628 -9.991 0.968 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.285 -9.629 2.491 1.00 2.16 H new ATOM 762 N THR A 51 -3.782 -6.858 1.277 1.00 0.11 N ATOM 763 CA THR A 51 -2.472 -6.200 1.575 1.00 0.11 C ATOM 764 C THR A 51 -1.850 -5.630 0.303 1.00 0.09 C ATOM 765 O THR A 51 -1.715 -6.307 -0.697 1.00 0.09 O ATOM 766 CB THR A 51 -1.517 -7.240 2.166 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.067 -7.759 3.368 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.158 -6.596 2.455 1.00 0.23 C ATOM 0 H THR A 51 -3.729 -7.636 0.620 1.00 0.11 H new ATOM 0 HA THR A 51 -2.642 -5.386 2.280 1.00 0.11 H new ATOM 0 HB THR A 51 -1.380 -8.050 1.450 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.994 -8.036 3.211 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.516 -7.342 2.875 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.264 -6.206 1.529 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.286 -5.781 3.167 1.00 0.23 H new ATOM 776 N PHE A 52 -1.436 -4.393 0.355 1.00 0.07 N ATOM 777 CA PHE A 52 -0.775 -3.759 -0.821 1.00 0.07 C ATOM 778 C PHE A 52 0.731 -3.814 -0.572 1.00 0.07 C ATOM 779 O PHE A 52 1.180 -3.557 0.524 1.00 0.09 O ATOM 780 CB PHE A 52 -1.195 -2.285 -0.925 1.00 0.07 C ATOM 781 CG PHE A 52 -2.569 -2.157 -1.539 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.696 -2.034 -2.927 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.709 -2.126 -0.726 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.961 -1.880 -3.504 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.976 -1.978 -1.304 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.102 -1.853 -2.694 1.00 0.09 C ATOM 0 H PHE A 52 -1.529 -3.788 1.171 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.054 -4.276 -1.739 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.192 -1.831 0.066 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.470 -1.738 -1.528 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.817 -2.058 -3.553 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.611 -2.216 0.346 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.057 -1.782 -4.575 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.856 -1.960 -0.678 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.079 -1.736 -3.140 1.00 0.09 H new ATOM 796 N THR A 53 1.524 -4.134 -1.561 1.00 0.07 N ATOM 797 CA THR A 53 3.004 -4.184 -1.355 1.00 0.08 C ATOM 798 C THR A 53 3.667 -3.381 -2.467 1.00 0.09 C ATOM 799 O THR A 53 3.368 -3.552 -3.633 1.00 0.13 O ATOM 800 CB THR A 53 3.484 -5.637 -1.406 1.00 0.10 C ATOM 801 OG1 THR A 53 2.890 -6.366 -0.340 1.00 0.14 O ATOM 802 CG2 THR A 53 5.009 -5.685 -1.272 1.00 0.12 C ATOM 0 H THR A 53 1.211 -4.363 -2.504 1.00 0.07 H new ATOM 0 HA THR A 53 3.264 -3.765 -0.383 1.00 0.08 H new ATOM 0 HB THR A 53 3.195 -6.080 -2.359 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.194 -7.297 -0.371 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.345 -6.721 -1.309 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.464 -5.127 -2.090 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.305 -5.241 -0.321 1.00 0.12 H new ATOM 810 N VAL A 54 4.568 -2.511 -2.108 1.00 0.09 N ATOM 811 CA VAL A 54 5.278 -1.678 -3.126 1.00 0.10 C ATOM 812 C VAL A 54 6.777 -1.949 -3.012 1.00 0.11 C ATOM 813 O VAL A 54 7.350 -1.860 -1.943 1.00 0.11 O ATOM 814 CB VAL A 54 4.979 -0.194 -2.863 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.720 0.286 -1.610 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.416 0.637 -4.072 1.00 0.12 C ATOM 0 H VAL A 54 4.848 -2.337 -1.143 1.00 0.09 H new ATOM 0 HA VAL A 54 4.940 -1.929 -4.131 1.00 0.10 H new ATOM 0 HB VAL A 54 3.908 -0.072 -2.703 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.498 1.339 -1.437 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.396 -0.299 -0.749 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.793 0.160 -1.751 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.204 1.690 -3.886 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.486 0.506 -4.236 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.870 0.308 -4.956 1.00 0.12 H new ATOM 826 N THR A 55 7.417 -2.285 -4.105 1.00 0.12 N ATOM 827 CA THR A 55 8.886 -2.572 -4.074 1.00 0.14 C ATOM 828 C THR A 55 9.589 -1.654 -5.071 1.00 0.14 C ATOM 829 O THR A 55 9.251 -1.611 -6.237 1.00 0.18 O ATOM 830 CB THR A 55 9.122 -4.031 -4.473 1.00 0.18 C ATOM 831 OG1 THR A 55 8.323 -4.877 -3.659 1.00 0.29 O ATOM 832 CG2 THR A 55 10.597 -4.382 -4.279 1.00 0.21 C ATOM 0 H THR A 55 6.982 -2.373 -5.024 1.00 0.12 H new ATOM 0 HA THR A 55 9.279 -2.400 -3.072 1.00 0.14 H new ATOM 0 HB THR A 55 8.852 -4.170 -5.520 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.471 -5.812 -3.914 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.764 -5.421 -4.563 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.211 -3.732 -4.903 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.869 -4.244 -3.233 1.00 0.21 H new ATOM 840 N GLU A 56 10.566 -0.915 -4.623 1.00 0.13 N ATOM 841 CA GLU A 56 11.293 0.006 -5.543 1.00 0.15 C ATOM 842 C GLU A 56 12.483 -0.724 -6.166 1.00 0.18 C ATOM 843 O GLU A 56 13.497 -0.840 -5.498 1.00 1.12 O ATOM 844 CB GLU A 56 11.786 1.222 -4.760 1.00 0.18 C ATOM 845 CG GLU A 56 10.580 2.017 -4.256 1.00 0.22 C ATOM 846 CD GLU A 56 9.851 2.654 -5.440 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.508 2.960 -6.421 1.00 1.84 O ATOM 848 OE2 GLU A 56 8.646 2.823 -5.347 1.00 1.95 O ATOM 849 OXT GLU A 56 12.360 -1.158 -7.299 1.00 1.10 O ATOM 0 H GLU A 56 10.893 -0.909 -3.657 1.00 0.13 H new ATOM 0 HA GLU A 56 10.620 0.334 -6.335 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.403 0.903 -3.920 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.411 1.850 -5.395 1.00 0.18 H new ATOM 0 HG2 GLU A 56 9.902 1.361 -3.710 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.907 2.789 -3.560 1.00 0.22 H new TER 856 GLU A 56