USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -23:sc= 0.0571! USER MOD Set 2.1: A 17 THR OG1 : rot -160:sc= -1.98! USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -119:sc= 0.0986 (180deg=-8.94e-05) USER MOD Single : A 2 THR OG1 : rot 121:sc= 0.311 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -140:sc= 0.383 (180deg=-0.000429) USER MOD Single : A 9 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 93:sc= 0.149 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= -0.0936 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -2.05 (180deg=-2.11) USER MOD Single : A 33 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.7!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.89 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -12:sc= -0.299 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.111 -0.504 3.922 1.00 0.00 N ATOM 2 CA MET A 1 15.965 -1.191 3.259 1.00 0.00 C ATOM 3 C MET A 1 15.046 -0.162 2.593 1.00 0.00 C ATOM 4 O MET A 1 15.366 1.009 2.515 1.00 0.00 O ATOM 5 CB MET A 1 15.230 -1.916 4.387 1.00 0.00 C ATOM 6 CG MET A 1 15.960 -3.219 4.717 1.00 0.00 C ATOM 7 SD MET A 1 14.895 -4.265 5.742 1.00 0.00 S ATOM 8 CE MET A 1 16.200 -5.319 6.420 1.00 0.00 C ATOM 0 H1 MET A 1 18.003 -0.826 3.495 1.00 0.00 H new ATOM 0 H2 MET A 1 17.019 0.524 3.797 1.00 0.00 H new ATOM 0 H3 MET A 1 17.111 -0.731 4.937 1.00 0.00 H new ATOM 0 HA MET A 1 16.291 -1.878 2.478 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.181 -1.280 5.271 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.203 -2.127 4.089 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.226 -3.742 3.798 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.891 -3.004 5.242 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.760 -6.054 7.094 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.712 -5.833 5.607 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.915 -4.706 6.968 1.00 0.00 H new ATOM 20 N THR A 2 13.907 -0.595 2.112 1.00 0.00 N ATOM 21 CA THR A 2 12.960 0.350 1.448 1.00 0.00 C ATOM 22 C THR A 2 11.614 0.356 2.177 1.00 0.00 C ATOM 23 O THR A 2 10.891 -0.624 2.172 1.00 0.00 O ATOM 24 CB THR A 2 12.795 -0.189 0.027 1.00 0.00 C ATOM 25 OG1 THR A 2 14.071 -0.288 -0.592 1.00 0.00 O ATOM 26 CG2 THR A 2 11.906 0.759 -0.779 1.00 0.00 C ATOM 0 H THR A 2 13.593 -1.565 2.151 1.00 0.00 H new ATOM 0 HA THR A 2 13.329 1.376 1.457 1.00 0.00 H new ATOM 0 HB THR A 2 12.332 -1.175 0.063 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.237 -1.218 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.789 0.374 -1.792 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.928 0.833 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.367 1.746 -0.817 1.00 0.00 H new ATOM 34 N THR A 3 11.276 1.452 2.807 1.00 0.00 N ATOM 35 CA THR A 3 9.988 1.536 3.541 1.00 0.00 C ATOM 36 C THR A 3 8.902 2.149 2.650 1.00 0.00 C ATOM 37 O THR A 3 8.752 3.354 2.584 1.00 0.00 O ATOM 38 CB THR A 3 10.276 2.440 4.741 1.00 0.00 C ATOM 39 OG1 THR A 3 11.431 1.967 5.420 1.00 0.00 O ATOM 40 CG2 THR A 3 9.080 2.423 5.694 1.00 0.00 C ATOM 0 H THR A 3 11.846 2.297 2.842 1.00 0.00 H new ATOM 0 HA THR A 3 9.624 0.555 3.847 1.00 0.00 H new ATOM 0 HB THR A 3 10.448 3.460 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.619 2.546 6.188 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.286 3.067 6.549 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.194 2.785 5.172 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.906 1.405 6.041 1.00 0.00 H new ATOM 48 N PHE A 4 8.143 1.325 1.971 1.00 0.00 N ATOM 49 CA PHE A 4 7.060 1.855 1.084 1.00 0.00 C ATOM 50 C PHE A 4 5.911 2.412 1.935 1.00 0.00 C ATOM 51 O PHE A 4 5.873 2.224 3.136 1.00 0.00 O ATOM 52 CB PHE A 4 6.588 0.652 0.264 1.00 0.00 C ATOM 53 CG PHE A 4 7.700 0.182 -0.643 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.871 0.766 -1.903 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.554 -0.845 -0.225 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.899 0.325 -2.745 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.581 -1.288 -1.067 1.00 0.00 C ATOM 58 CZ PHE A 4 9.753 -0.702 -2.327 1.00 0.00 C ATOM 0 H PHE A 4 8.226 0.309 1.992 1.00 0.00 H new ATOM 0 HA PHE A 4 7.409 2.667 0.445 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.283 -0.156 0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.714 0.924 -0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.210 1.557 -2.226 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.421 -1.296 0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.033 0.777 -3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.240 -2.081 -0.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.545 -1.043 -2.977 1.00 0.00 H new ATOM 68 N LYS A 5 4.980 3.098 1.319 1.00 0.00 N ATOM 69 CA LYS A 5 3.832 3.674 2.087 1.00 0.00 C ATOM 70 C LYS A 5 2.516 3.440 1.337 1.00 0.00 C ATOM 71 O LYS A 5 2.303 3.975 0.267 1.00 0.00 O ATOM 72 CB LYS A 5 4.134 5.171 2.175 1.00 0.00 C ATOM 73 CG LYS A 5 4.810 5.483 3.514 1.00 0.00 C ATOM 74 CD LYS A 5 5.374 6.912 3.490 1.00 0.00 C ATOM 75 CE LYS A 5 4.907 7.677 4.733 1.00 0.00 C ATOM 76 NZ LYS A 5 4.599 9.050 4.244 1.00 0.00 N ATOM 0 H LYS A 5 4.965 3.284 0.316 1.00 0.00 H new ATOM 0 HA LYS A 5 3.722 3.215 3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.782 5.470 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.212 5.744 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.092 5.379 4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.611 4.769 3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.463 6.882 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.043 7.428 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.028 7.210 5.178 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.681 7.695 5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.926 9.748 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.083 9.213 3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.572 9.149 4.110 1.00 0.00 H new ATOM 90 N LEU A 6 1.634 2.647 1.893 1.00 0.00 N ATOM 91 CA LEU A 6 0.331 2.375 1.216 1.00 0.00 C ATOM 92 C LEU A 6 -0.746 3.336 1.719 1.00 0.00 C ATOM 93 O LEU A 6 -1.171 3.257 2.857 1.00 0.00 O ATOM 94 CB LEU A 6 -0.030 0.935 1.616 1.00 0.00 C ATOM 95 CG LEU A 6 -0.854 0.188 0.526 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.867 -0.733 1.217 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.623 1.151 -0.403 1.00 0.00 C ATOM 0 H LEU A 6 1.762 2.176 2.789 1.00 0.00 H new ATOM 0 HA LEU A 6 0.400 2.505 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.886 0.379 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.600 0.954 2.545 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.150 -0.374 -0.087 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.451 -1.262 0.464 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.337 -1.455 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.534 -0.138 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.180 0.576 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.316 1.750 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.917 1.808 -0.911 1.00 0.00 H new ATOM 109 N ILE A 7 -1.207 4.230 0.877 1.00 0.00 N ATOM 110 CA ILE A 7 -2.275 5.179 1.312 1.00 0.00 C ATOM 111 C ILE A 7 -3.542 4.374 1.648 1.00 0.00 C ATOM 112 O ILE A 7 -3.605 3.185 1.388 1.00 0.00 O ATOM 113 CB ILE A 7 -2.468 6.153 0.119 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.853 7.533 0.656 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.555 5.671 -0.858 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.636 8.181 1.317 1.00 0.00 C ATOM 0 H ILE A 7 -0.891 4.342 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.027 5.746 2.209 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.526 6.197 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.217 8.162 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.666 7.441 1.377 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.653 6.386 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.277 4.697 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.506 5.589 -0.332 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.910 9.164 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.292 7.554 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.837 8.287 0.583 1.00 0.00 H new ATOM 128 N ILE A 8 -4.538 4.998 2.218 1.00 0.00 N ATOM 129 CA ILE A 8 -5.779 4.245 2.558 1.00 0.00 C ATOM 130 C ILE A 8 -7.018 5.018 2.103 1.00 0.00 C ATOM 131 O ILE A 8 -7.743 5.571 2.909 1.00 0.00 O ATOM 132 CB ILE A 8 -5.752 4.095 4.083 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.490 3.333 4.501 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.985 3.316 4.545 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.383 3.316 6.027 1.00 0.00 C ATOM 0 H ILE A 8 -4.546 5.989 2.461 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.821 3.277 2.060 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.752 5.084 4.541 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.525 2.313 4.117 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.608 3.806 4.070 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.963 3.211 5.630 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.886 3.853 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.985 2.328 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.485 2.774 6.323 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.328 4.339 6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.259 2.823 6.448 1.00 0.00 H new ATOM 147 N ASN A 9 -7.279 5.041 0.820 1.00 0.00 N ATOM 148 CA ASN A 9 -8.488 5.757 0.316 1.00 0.00 C ATOM 149 C ASN A 9 -9.622 4.748 0.139 1.00 0.00 C ATOM 150 O ASN A 9 -10.301 4.723 -0.870 1.00 0.00 O ATOM 151 CB ASN A 9 -8.073 6.367 -1.029 1.00 0.00 C ATOM 152 CG ASN A 9 -7.980 7.890 -0.898 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.723 8.494 -0.151 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.091 8.539 -1.599 1.00 0.00 N ATOM 0 H ASN A 9 -6.708 4.596 0.102 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.841 6.530 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.112 5.960 -1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.798 6.102 -1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.020 9.553 -1.519 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.467 8.032 -2.226 1.00 0.00 H new ATOM 161 N GLY A 10 -9.819 3.914 1.124 1.00 0.00 N ATOM 162 CA GLY A 10 -10.894 2.886 1.050 1.00 0.00 C ATOM 163 C GLY A 10 -12.060 3.300 1.939 1.00 0.00 C ATOM 164 O GLY A 10 -11.896 4.053 2.881 1.00 0.00 O ATOM 0 H GLY A 10 -9.274 3.902 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.232 2.772 0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.507 1.918 1.368 1.00 0.00 H new ATOM 168 N LYS A 11 -13.232 2.798 1.656 1.00 0.00 N ATOM 169 CA LYS A 11 -14.415 3.144 2.496 1.00 0.00 C ATOM 170 C LYS A 11 -14.363 2.386 3.832 1.00 0.00 C ATOM 171 O LYS A 11 -15.181 2.611 4.704 1.00 0.00 O ATOM 172 CB LYS A 11 -15.629 2.704 1.677 1.00 0.00 C ATOM 173 CG LYS A 11 -16.902 3.276 2.304 1.00 0.00 C ATOM 174 CD LYS A 11 -18.050 3.189 1.296 1.00 0.00 C ATOM 175 CE LYS A 11 -18.707 1.810 1.386 1.00 0.00 C ATOM 176 NZ LYS A 11 -19.905 2.011 2.248 1.00 0.00 N ATOM 0 H LYS A 11 -13.421 2.164 0.880 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.450 4.207 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.531 3.049 0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.684 1.616 1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.155 2.723 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.741 4.313 2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.785 3.968 1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.675 3.360 0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.988 1.441 0.399 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.027 1.076 1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.410 1.108 2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.606 2.356 3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.537 2.709 1.807 1.00 0.00 H new ATOM 190 N THR A 12 -13.410 1.492 4.004 1.00 0.00 N ATOM 191 CA THR A 12 -13.319 0.733 5.284 1.00 0.00 C ATOM 192 C THR A 12 -12.355 1.432 6.243 1.00 0.00 C ATOM 193 O THR A 12 -12.555 1.428 7.444 1.00 0.00 O ATOM 194 CB THR A 12 -12.782 -0.644 4.894 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.481 -1.116 3.750 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.983 -1.618 6.055 1.00 0.00 C ATOM 0 H THR A 12 -12.697 1.261 3.312 1.00 0.00 H new ATOM 0 HA THR A 12 -14.281 0.665 5.792 1.00 0.00 H new ATOM 0 HB THR A 12 -11.719 -0.569 4.665 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.988 -0.868 2.940 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.600 -2.600 5.777 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.447 -1.255 6.932 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.046 -1.695 6.286 1.00 0.00 H new ATOM 204 N LEU A 13 -11.311 2.033 5.724 1.00 0.00 N ATOM 205 CA LEU A 13 -10.336 2.732 6.616 1.00 0.00 C ATOM 206 C LEU A 13 -9.885 4.052 5.988 1.00 0.00 C ATOM 207 O LEU A 13 -10.358 4.445 4.938 1.00 0.00 O ATOM 208 CB LEU A 13 -9.155 1.769 6.749 1.00 0.00 C ATOM 209 CG LEU A 13 -9.298 0.957 8.039 1.00 0.00 C ATOM 210 CD1 LEU A 13 -9.968 -0.383 7.731 1.00 0.00 C ATOM 211 CD2 LEU A 13 -7.912 0.706 8.639 1.00 0.00 C ATOM 0 H LEU A 13 -11.094 2.069 4.728 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.772 2.978 7.584 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.119 1.101 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.218 2.326 6.760 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.909 1.513 8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.069 -0.959 8.651 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.955 -0.207 7.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.358 -0.939 7.019 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.012 0.128 9.558 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.302 0.151 7.926 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.433 1.660 8.861 1.00 0.00 H new ATOM 223 N LYS A 14 -8.971 4.737 6.629 1.00 0.00 N ATOM 224 CA LYS A 14 -8.478 6.036 6.083 1.00 0.00 C ATOM 225 C LYS A 14 -7.163 6.429 6.762 1.00 0.00 C ATOM 226 O LYS A 14 -7.032 6.346 7.969 1.00 0.00 O ATOM 227 CB LYS A 14 -9.577 7.046 6.417 1.00 0.00 C ATOM 228 CG LYS A 14 -9.526 8.203 5.418 1.00 0.00 C ATOM 229 CD LYS A 14 -10.718 9.132 5.651 1.00 0.00 C ATOM 230 CE LYS A 14 -11.979 8.504 5.056 1.00 0.00 C ATOM 231 NZ LYS A 14 -13.009 9.578 5.120 1.00 0.00 N ATOM 0 H LYS A 14 -8.544 4.450 7.510 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.280 5.987 5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.553 6.563 6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.445 7.421 7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.593 8.755 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.545 7.818 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.854 9.305 6.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.531 10.103 5.192 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.811 8.178 4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.288 7.626 5.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.905 9.223 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.152 9.863 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.690 10.398 4.566 1.00 0.00 H new ATOM 245 N GLY A 15 -6.191 6.857 5.995 1.00 0.00 N ATOM 246 CA GLY A 15 -4.884 7.258 6.589 1.00 0.00 C ATOM 247 C GLY A 15 -3.741 6.706 5.736 1.00 0.00 C ATOM 248 O GLY A 15 -3.819 6.679 4.522 1.00 0.00 O ATOM 0 H GLY A 15 -6.249 6.945 4.980 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.817 8.344 6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.805 6.880 7.608 1.00 0.00 H new ATOM 252 N GLU A 16 -2.678 6.269 6.365 1.00 0.00 N ATOM 253 CA GLU A 16 -1.520 5.720 5.598 1.00 0.00 C ATOM 254 C GLU A 16 -0.962 4.475 6.296 1.00 0.00 C ATOM 255 O GLU A 16 -1.215 4.242 7.463 1.00 0.00 O ATOM 256 CB GLU A 16 -0.484 6.843 5.594 1.00 0.00 C ATOM 257 CG GLU A 16 0.683 6.459 4.683 1.00 0.00 C ATOM 258 CD GLU A 16 1.303 7.724 4.088 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.760 8.553 4.857 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.310 7.842 2.874 1.00 0.00 O ATOM 0 H GLU A 16 -2.563 6.269 7.379 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.799 5.417 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.939 7.771 5.247 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.124 7.023 6.607 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.432 5.905 5.248 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.335 5.802 3.886 1.00 0.00 H new ATOM 267 N THR A 17 -0.205 3.677 5.586 1.00 0.00 N ATOM 268 CA THR A 17 0.375 2.443 6.197 1.00 0.00 C ATOM 269 C THR A 17 1.839 2.283 5.776 1.00 0.00 C ATOM 270 O THR A 17 2.199 2.543 4.643 1.00 0.00 O ATOM 271 CB THR A 17 -0.470 1.293 5.645 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.844 1.650 5.698 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.234 0.036 6.485 1.00 0.00 C ATOM 0 H THR A 17 0.037 3.828 4.607 1.00 0.00 H new ATOM 0 HA THR A 17 0.359 2.474 7.286 1.00 0.00 H new ATOM 0 HB THR A 17 -0.186 1.095 4.612 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.394 0.840 5.654 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.836 -0.783 6.091 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.821 -0.237 6.444 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.518 0.231 7.519 1.00 0.00 H new ATOM 281 N THR A 18 2.685 1.860 6.683 1.00 0.00 N ATOM 282 CA THR A 18 4.130 1.685 6.344 1.00 0.00 C ATOM 283 C THR A 18 4.615 0.297 6.774 1.00 0.00 C ATOM 284 O THR A 18 4.018 -0.343 7.620 1.00 0.00 O ATOM 285 CB THR A 18 4.857 2.772 7.140 1.00 0.00 C ATOM 286 OG1 THR A 18 4.490 2.677 8.510 1.00 0.00 O ATOM 287 CG2 THR A 18 4.475 4.153 6.602 1.00 0.00 C ATOM 0 H THR A 18 2.436 1.628 7.645 1.00 0.00 H new ATOM 0 HA THR A 18 4.313 1.767 5.273 1.00 0.00 H new ATOM 0 HB THR A 18 5.934 2.635 7.039 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.955 3.371 9.022 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.995 4.922 7.172 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.758 4.226 5.552 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.399 4.296 6.698 1.00 0.00 H new ATOM 295 N THR A 19 5.697 -0.167 6.200 1.00 0.00 N ATOM 296 CA THR A 19 6.234 -1.510 6.574 1.00 0.00 C ATOM 297 C THR A 19 7.694 -1.641 6.125 1.00 0.00 C ATOM 298 O THR A 19 8.211 -0.799 5.415 1.00 0.00 O ATOM 299 CB THR A 19 5.342 -2.522 5.842 1.00 0.00 C ATOM 300 OG1 THR A 19 5.784 -3.838 6.143 1.00 0.00 O ATOM 301 CG2 THR A 19 5.414 -2.293 4.329 1.00 0.00 C ATOM 0 H THR A 19 6.232 0.328 5.487 1.00 0.00 H new ATOM 0 HA THR A 19 6.222 -1.673 7.652 1.00 0.00 H new ATOM 0 HB THR A 19 4.311 -2.393 6.170 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.451 -4.459 5.462 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.777 -3.017 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.073 -1.284 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.443 -2.415 3.991 1.00 0.00 H new ATOM 309 N GLU A 20 8.357 -2.693 6.534 1.00 0.00 N ATOM 310 CA GLU A 20 9.784 -2.888 6.136 1.00 0.00 C ATOM 311 C GLU A 20 9.879 -3.902 4.993 1.00 0.00 C ATOM 312 O GLU A 20 9.729 -5.092 5.196 1.00 0.00 O ATOM 313 CB GLU A 20 10.476 -3.429 7.389 1.00 0.00 C ATOM 314 CG GLU A 20 11.185 -2.286 8.119 1.00 0.00 C ATOM 315 CD GLU A 20 10.219 -1.636 9.111 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.081 -2.161 10.203 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.634 -0.625 8.761 1.00 0.00 O ATOM 0 H GLU A 20 7.970 -3.427 7.128 1.00 0.00 H new ATOM 0 HA GLU A 20 10.244 -1.965 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.744 -3.896 8.048 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.196 -4.200 7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.062 -2.665 8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.538 -1.546 7.401 1.00 0.00 H new ATOM 324 N ALA A 21 10.130 -3.438 3.795 1.00 0.00 N ATOM 325 CA ALA A 21 10.239 -4.369 2.633 1.00 0.00 C ATOM 326 C ALA A 21 11.507 -4.069 1.832 1.00 0.00 C ATOM 327 O ALA A 21 11.858 -2.924 1.617 1.00 0.00 O ATOM 328 CB ALA A 21 8.995 -4.096 1.786 1.00 0.00 C ATOM 0 H ALA A 21 10.264 -2.452 3.572 1.00 0.00 H new ATOM 0 HA ALA A 21 10.299 -5.412 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.002 -4.744 0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.101 -4.295 2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.994 -3.054 1.467 1.00 0.00 H new ATOM 334 N VAL A 22 12.195 -5.091 1.390 1.00 0.00 N ATOM 335 CA VAL A 22 13.446 -4.873 0.598 1.00 0.00 C ATOM 336 C VAL A 22 13.136 -4.064 -0.670 1.00 0.00 C ATOM 337 O VAL A 22 13.944 -3.278 -1.127 1.00 0.00 O ATOM 338 CB VAL A 22 13.953 -6.280 0.246 1.00 0.00 C ATOM 339 CG1 VAL A 22 12.902 -7.026 -0.583 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.250 -6.170 -0.561 1.00 0.00 C ATOM 0 H VAL A 22 11.945 -6.068 1.543 1.00 0.00 H new ATOM 0 HA VAL A 22 14.194 -4.308 1.154 1.00 0.00 H new ATOM 0 HB VAL A 22 14.139 -6.831 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.271 -8.022 -0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.979 -7.112 -0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.707 -6.476 -1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.609 -7.168 -0.810 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.061 -5.613 -1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.004 -5.651 0.031 1.00 0.00 H new ATOM 350 N ASP A 23 11.969 -4.253 -1.234 1.00 0.00 N ATOM 351 CA ASP A 23 11.594 -3.499 -2.471 1.00 0.00 C ATOM 352 C ASP A 23 10.110 -3.705 -2.791 1.00 0.00 C ATOM 353 O ASP A 23 9.401 -4.389 -2.078 1.00 0.00 O ATOM 354 CB ASP A 23 12.475 -4.076 -3.590 1.00 0.00 C ATOM 355 CG ASP A 23 12.307 -5.601 -3.685 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.320 -6.112 -3.179 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.175 -6.233 -4.264 1.00 0.00 O ATOM 0 H ASP A 23 11.258 -4.898 -0.891 1.00 0.00 H new ATOM 0 HA ASP A 23 11.747 -2.426 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.209 -3.616 -4.542 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.520 -3.832 -3.399 1.00 0.00 H new ATOM 362 N ALA A 24 9.637 -3.112 -3.861 1.00 0.00 N ATOM 363 CA ALA A 24 8.199 -3.260 -4.240 1.00 0.00 C ATOM 364 C ALA A 24 7.824 -4.740 -4.394 1.00 0.00 C ATOM 365 O ALA A 24 6.673 -5.112 -4.259 1.00 0.00 O ATOM 366 CB ALA A 24 8.058 -2.536 -5.582 1.00 0.00 C ATOM 0 H ALA A 24 10.189 -2.529 -4.490 1.00 0.00 H new ATOM 0 HA ALA A 24 7.539 -2.846 -3.478 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.025 -2.602 -5.925 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.333 -1.488 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.715 -3.001 -6.317 1.00 0.00 H new ATOM 372 N ALA A 25 8.786 -5.583 -4.681 1.00 0.00 N ATOM 373 CA ALA A 25 8.488 -7.041 -4.850 1.00 0.00 C ATOM 374 C ALA A 25 7.860 -7.611 -3.574 1.00 0.00 C ATOM 375 O ALA A 25 7.066 -8.532 -3.622 1.00 0.00 O ATOM 376 CB ALA A 25 9.842 -7.701 -5.119 1.00 0.00 C ATOM 0 H ALA A 25 9.765 -5.325 -4.806 1.00 0.00 H new ATOM 0 HA ALA A 25 7.780 -7.220 -5.659 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.704 -8.774 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.281 -7.276 -6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.507 -7.524 -4.274 1.00 0.00 H new ATOM 382 N THR A 26 8.209 -7.067 -2.436 1.00 0.00 N ATOM 383 CA THR A 26 7.636 -7.570 -1.151 1.00 0.00 C ATOM 384 C THR A 26 6.668 -6.541 -0.562 1.00 0.00 C ATOM 385 O THR A 26 5.750 -6.884 0.160 1.00 0.00 O ATOM 386 CB THR A 26 8.840 -7.763 -0.228 1.00 0.00 C ATOM 387 OG1 THR A 26 9.824 -8.542 -0.894 1.00 0.00 O ATOM 388 CG2 THR A 26 8.396 -8.479 1.048 1.00 0.00 C ATOM 0 H THR A 26 8.868 -6.294 -2.341 1.00 0.00 H new ATOM 0 HA THR A 26 7.073 -8.494 -1.285 1.00 0.00 H new ATOM 0 HB THR A 26 9.260 -6.791 0.031 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.523 -8.800 -0.257 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.254 -8.616 1.706 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.641 -7.880 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.976 -9.452 0.792 1.00 0.00 H new ATOM 396 N ALA A 27 6.867 -5.282 -0.865 1.00 0.00 N ATOM 397 CA ALA A 27 5.957 -4.223 -0.325 1.00 0.00 C ATOM 398 C ALA A 27 4.522 -4.472 -0.795 1.00 0.00 C ATOM 399 O ALA A 27 3.582 -4.352 -0.033 1.00 0.00 O ATOM 400 CB ALA A 27 6.486 -2.906 -0.898 1.00 0.00 C ATOM 0 H ALA A 27 7.620 -4.941 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 27 5.940 -4.213 0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.867 -2.081 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.515 -2.754 -0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.453 -2.944 -1.987 1.00 0.00 H new ATOM 406 N GLU A 28 4.353 -4.822 -2.044 1.00 0.00 N ATOM 407 CA GLU A 28 2.981 -5.086 -2.576 1.00 0.00 C ATOM 408 C GLU A 28 2.428 -6.387 -1.992 1.00 0.00 C ATOM 409 O GLU A 28 1.297 -6.442 -1.560 1.00 0.00 O ATOM 410 CB GLU A 28 3.155 -5.208 -4.091 1.00 0.00 C ATOM 411 CG GLU A 28 1.781 -5.286 -4.757 1.00 0.00 C ATOM 412 CD GLU A 28 1.942 -5.194 -6.275 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.727 -5.956 -6.815 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.277 -4.363 -6.872 1.00 0.00 O ATOM 0 H GLU A 28 5.108 -4.937 -2.721 1.00 0.00 H new ATOM 0 HA GLU A 28 2.279 -4.296 -2.311 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.709 -4.351 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.738 -6.097 -4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.288 -6.221 -4.489 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.145 -4.476 -4.399 1.00 0.00 H new ATOM 421 N LYS A 29 3.215 -7.434 -1.971 1.00 0.00 N ATOM 422 CA LYS A 29 2.724 -8.736 -1.409 1.00 0.00 C ATOM 423 C LYS A 29 2.231 -8.549 0.031 1.00 0.00 C ATOM 424 O LYS A 29 1.320 -9.222 0.476 1.00 0.00 O ATOM 425 CB LYS A 29 3.932 -9.672 -1.437 1.00 0.00 C ATOM 426 CG LYS A 29 4.121 -10.230 -2.850 1.00 0.00 C ATOM 427 CD LYS A 29 5.298 -11.214 -2.862 1.00 0.00 C ATOM 428 CE LYS A 29 4.951 -12.424 -3.734 1.00 0.00 C ATOM 429 NZ LYS A 29 5.697 -13.562 -3.127 1.00 0.00 N ATOM 0 H LYS A 29 4.174 -7.446 -2.317 1.00 0.00 H new ATOM 0 HA LYS A 29 1.887 -9.133 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.828 -9.135 -1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.788 -10.489 -0.730 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.211 -10.732 -3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.307 -9.416 -3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.192 -10.722 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.524 -11.538 -1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.878 -12.613 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.250 -12.263 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.510 -14.429 -3.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.716 -13.357 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.386 -13.696 -2.144 1.00 0.00 H new ATOM 443 N VAL A 30 2.829 -7.639 0.755 1.00 0.00 N ATOM 444 CA VAL A 30 2.407 -7.398 2.168 1.00 0.00 C ATOM 445 C VAL A 30 1.259 -6.386 2.209 1.00 0.00 C ATOM 446 O VAL A 30 0.257 -6.601 2.865 1.00 0.00 O ATOM 447 CB VAL A 30 3.649 -6.831 2.864 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.334 -6.548 4.336 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.793 -7.845 2.779 1.00 0.00 C ATOM 0 H VAL A 30 3.595 -7.050 0.428 1.00 0.00 H new ATOM 0 HA VAL A 30 2.049 -8.306 2.653 1.00 0.00 H new ATOM 0 HB VAL A 30 3.943 -5.905 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.220 -6.145 4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.522 -5.824 4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.036 -7.473 4.829 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.676 -7.440 3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.495 -8.772 3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.024 -8.046 1.733 1.00 0.00 H new ATOM 459 N PHE A 31 1.404 -5.285 1.517 1.00 0.00 N ATOM 460 CA PHE A 31 0.325 -4.253 1.518 1.00 0.00 C ATOM 461 C PHE A 31 -0.914 -4.792 0.803 1.00 0.00 C ATOM 462 O PHE A 31 -2.031 -4.557 1.225 1.00 0.00 O ATOM 463 CB PHE A 31 0.906 -3.049 0.768 1.00 0.00 C ATOM 464 CG PHE A 31 1.691 -2.171 1.722 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.135 -1.780 2.950 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.977 -1.742 1.372 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.866 -0.964 3.822 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.705 -0.925 2.244 1.00 0.00 C ATOM 469 CZ PHE A 31 3.150 -0.536 3.469 1.00 0.00 C ATOM 0 H PHE A 31 2.222 -5.057 0.952 1.00 0.00 H new ATOM 0 HA PHE A 31 0.018 -3.981 2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.553 -3.391 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.102 -2.473 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.143 -2.109 3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.407 -2.042 0.428 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.438 -0.665 4.768 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.696 -0.594 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.713 0.094 4.141 1.00 0.00 H new ATOM 479 N LYS A 32 -0.726 -5.526 -0.267 1.00 0.00 N ATOM 480 CA LYS A 32 -1.899 -6.095 -0.998 1.00 0.00 C ATOM 481 C LYS A 32 -2.648 -7.055 -0.072 1.00 0.00 C ATOM 482 O LYS A 32 -3.862 -7.030 0.013 1.00 0.00 O ATOM 483 CB LYS A 32 -1.317 -6.847 -2.198 1.00 0.00 C ATOM 484 CG LYS A 32 -2.457 -7.339 -3.095 1.00 0.00 C ATOM 485 CD LYS A 32 -1.896 -8.232 -4.212 1.00 0.00 C ATOM 486 CE LYS A 32 -1.964 -7.494 -5.553 1.00 0.00 C ATOM 487 NZ LYS A 32 -0.657 -6.790 -5.670 1.00 0.00 N ATOM 0 H LYS A 32 0.186 -5.754 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.602 -5.327 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.652 -6.193 -2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.719 -7.692 -1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.183 -7.896 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.984 -6.488 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.864 -8.504 -3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.465 -9.160 -4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.114 -8.189 -6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.795 -6.790 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.511 -6.491 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.656 -5.955 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.110 -7.432 -5.386 1.00 0.00 H new ATOM 501 N GLN A 33 -1.924 -7.885 0.639 1.00 0.00 N ATOM 502 CA GLN A 33 -2.583 -8.834 1.586 1.00 0.00 C ATOM 503 C GLN A 33 -3.283 -8.039 2.684 1.00 0.00 C ATOM 504 O GLN A 33 -4.335 -8.408 3.170 1.00 0.00 O ATOM 505 CB GLN A 33 -1.453 -9.685 2.166 1.00 0.00 C ATOM 506 CG GLN A 33 -2.028 -10.993 2.711 1.00 0.00 C ATOM 507 CD GLN A 33 -2.450 -11.890 1.546 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.869 -11.834 0.480 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.444 -12.721 1.705 1.00 0.00 N ATOM 0 H GLN A 33 -0.906 -7.945 0.604 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.334 -9.458 1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.710 -9.895 1.397 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.944 -9.140 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.284 -11.502 3.325 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.884 -10.786 3.353 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.931 -12.768 2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.733 -13.324 0.934 1.00 0.00 H new ATOM 518 N TYR A 34 -2.703 -6.934 3.051 1.00 0.00 N ATOM 519 CA TYR A 34 -3.313 -6.059 4.097 1.00 0.00 C ATOM 520 C TYR A 34 -4.645 -5.511 3.559 1.00 0.00 C ATOM 521 O TYR A 34 -5.691 -5.700 4.149 1.00 0.00 O ATOM 522 CB TYR A 34 -2.259 -4.946 4.333 1.00 0.00 C ATOM 523 CG TYR A 34 -2.905 -3.637 4.742 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.262 -3.425 6.074 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.150 -2.649 3.781 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.864 -2.219 6.453 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.752 -1.443 4.156 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.109 -1.227 5.493 1.00 0.00 C ATOM 529 OH TYR A 34 -4.703 -0.038 5.865 1.00 0.00 O ATOM 0 H TYR A 34 -1.821 -6.592 2.668 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.544 -6.568 5.033 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.561 -5.265 5.107 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.678 -4.796 3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.074 -4.191 6.812 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.874 -2.818 2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.139 -2.053 7.484 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.941 -0.680 3.416 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.466 0.170 6.793 1.00 0.00 H new ATOM 539 N ALA A 35 -4.597 -4.831 2.442 1.00 0.00 N ATOM 540 CA ALA A 35 -5.845 -4.260 1.849 1.00 0.00 C ATOM 541 C ALA A 35 -6.854 -5.375 1.560 1.00 0.00 C ATOM 542 O ALA A 35 -8.039 -5.221 1.783 1.00 0.00 O ATOM 543 CB ALA A 35 -5.400 -3.590 0.548 1.00 0.00 C ATOM 0 H ALA A 35 -3.745 -4.646 1.913 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.334 -3.556 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.264 -3.146 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.670 -2.812 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.949 -4.334 -0.108 1.00 0.00 H new ATOM 549 N ASN A 36 -6.390 -6.495 1.061 1.00 0.00 N ATOM 550 CA ASN A 36 -7.315 -7.626 0.751 1.00 0.00 C ATOM 551 C ASN A 36 -8.079 -8.053 2.008 1.00 0.00 C ATOM 552 O ASN A 36 -9.242 -8.407 1.946 1.00 0.00 O ATOM 553 CB ASN A 36 -6.419 -8.764 0.257 1.00 0.00 C ATOM 554 CG ASN A 36 -7.291 -9.903 -0.274 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.415 -10.934 0.356 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.907 -9.759 -1.416 1.00 0.00 N ATOM 0 H ASN A 36 -5.407 -6.673 0.855 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.060 -7.346 0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.754 -8.404 -0.528 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.787 -9.123 1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.492 -10.512 -1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.803 -8.894 -1.946 1.00 0.00 H new ATOM 563 N ASP A 37 -7.433 -8.019 3.146 1.00 0.00 N ATOM 564 CA ASP A 37 -8.120 -8.418 4.414 1.00 0.00 C ATOM 565 C ASP A 37 -9.252 -7.436 4.722 1.00 0.00 C ATOM 566 O ASP A 37 -10.347 -7.830 5.077 1.00 0.00 O ATOM 567 CB ASP A 37 -7.043 -8.352 5.499 1.00 0.00 C ATOM 568 CG ASP A 37 -7.247 -9.497 6.493 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.919 -10.620 6.148 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.729 -9.231 7.582 1.00 0.00 O ATOM 0 H ASP A 37 -6.460 -7.732 3.253 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.562 -9.412 4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.053 -8.420 5.048 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.092 -7.394 6.017 1.00 0.00 H new ATOM 575 N ASN A 38 -8.993 -6.161 4.581 1.00 0.00 N ATOM 576 CA ASN A 38 -10.049 -5.140 4.857 1.00 0.00 C ATOM 577 C ASN A 38 -11.031 -5.073 3.684 1.00 0.00 C ATOM 578 O ASN A 38 -12.227 -4.959 3.871 1.00 0.00 O ATOM 579 CB ASN A 38 -9.297 -3.816 5.007 1.00 0.00 C ATOM 580 CG ASN A 38 -8.694 -3.725 6.410 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.410 -3.725 7.392 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.399 -3.648 6.547 1.00 0.00 N ATOM 0 H ASN A 38 -8.093 -5.782 4.286 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.631 -5.376 5.748 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.510 -3.746 4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.975 -2.980 4.837 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.987 -3.588 7.478 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.798 -3.648 5.723 1.00 0.00 H new ATOM 589 N GLY A 39 -10.530 -5.148 2.477 1.00 0.00 N ATOM 590 CA GLY A 39 -11.423 -5.094 1.283 1.00 0.00 C ATOM 591 C GLY A 39 -11.131 -3.828 0.475 1.00 0.00 C ATOM 592 O GLY A 39 -12.035 -3.177 -0.016 1.00 0.00 O ATOM 0 H GLY A 39 -9.536 -5.245 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.269 -5.976 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.467 -5.103 1.597 1.00 0.00 H new ATOM 596 N ILE A 40 -9.877 -3.477 0.330 1.00 0.00 N ATOM 597 CA ILE A 40 -9.526 -2.253 -0.452 1.00 0.00 C ATOM 598 C ILE A 40 -9.137 -2.633 -1.886 1.00 0.00 C ATOM 599 O ILE A 40 -8.018 -2.414 -2.312 1.00 0.00 O ATOM 600 CB ILE A 40 -8.345 -1.616 0.296 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.814 -1.196 1.697 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.845 -0.382 -0.475 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.647 -0.605 2.496 1.00 0.00 C ATOM 0 H ILE A 40 -9.083 -3.985 0.719 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.363 -1.560 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.530 -2.335 0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.615 -0.462 1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.224 -2.058 2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.007 0.066 0.059 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.521 -0.682 -1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.652 0.346 -0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.995 -0.312 3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.859 -1.351 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.256 0.269 1.976 1.00 0.00 H new ATOM 615 N ASP A 41 -10.059 -3.182 -2.636 1.00 0.00 N ATOM 616 CA ASP A 41 -9.754 -3.554 -4.051 1.00 0.00 C ATOM 617 C ASP A 41 -9.974 -2.332 -4.949 1.00 0.00 C ATOM 618 O ASP A 41 -10.766 -2.360 -5.872 1.00 0.00 O ATOM 619 CB ASP A 41 -10.734 -4.682 -4.401 1.00 0.00 C ATOM 620 CG ASP A 41 -12.179 -4.195 -4.245 1.00 0.00 C ATOM 621 OD1 ASP A 41 -12.578 -3.940 -3.121 1.00 0.00 O ATOM 622 OD2 ASP A 41 -12.858 -4.086 -5.252 1.00 0.00 O ATOM 0 H ASP A 41 -11.010 -3.389 -2.330 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.723 -3.880 -4.190 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.564 -5.017 -5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.559 -5.540 -3.752 1.00 0.00 H new ATOM 627 N GLY A 42 -9.289 -1.255 -4.661 1.00 0.00 N ATOM 628 CA GLY A 42 -9.456 -0.011 -5.462 1.00 0.00 C ATOM 629 C GLY A 42 -8.514 -0.020 -6.663 1.00 0.00 C ATOM 630 O GLY A 42 -8.317 -1.032 -7.308 1.00 0.00 O ATOM 0 H GLY A 42 -8.616 -1.186 -3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.488 0.074 -5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.253 0.860 -4.839 1.00 0.00 H new ATOM 634 N GLU A 43 -7.925 1.110 -6.955 1.00 0.00 N ATOM 635 CA GLU A 43 -6.983 1.202 -8.095 1.00 0.00 C ATOM 636 C GLU A 43 -5.575 1.452 -7.558 1.00 0.00 C ATOM 637 O GLU A 43 -5.272 2.509 -7.036 1.00 0.00 O ATOM 638 CB GLU A 43 -7.485 2.367 -8.965 1.00 0.00 C ATOM 639 CG GLU A 43 -7.429 3.693 -8.189 1.00 0.00 C ATOM 640 CD GLU A 43 -6.272 4.550 -8.712 1.00 0.00 C ATOM 641 OE1 GLU A 43 -6.035 4.524 -9.909 1.00 0.00 O ATOM 642 OE2 GLU A 43 -5.643 5.216 -7.906 1.00 0.00 O ATOM 0 H GLU A 43 -8.062 1.981 -6.442 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.940 0.287 -8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.876 2.442 -9.866 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.508 2.172 -9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.371 4.230 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.297 3.497 -7.125 1.00 0.00 H new ATOM 649 N TRP A 44 -4.727 0.466 -7.645 1.00 0.00 N ATOM 650 CA TRP A 44 -3.356 0.611 -7.103 1.00 0.00 C ATOM 651 C TRP A 44 -2.441 1.386 -8.042 1.00 0.00 C ATOM 652 O TRP A 44 -2.486 1.247 -9.249 1.00 0.00 O ATOM 653 CB TRP A 44 -2.851 -0.811 -6.905 1.00 0.00 C ATOM 654 CG TRP A 44 -3.558 -1.386 -5.729 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.833 -1.835 -5.736 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.067 -1.556 -4.372 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.155 -2.275 -4.466 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.098 -2.124 -3.592 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.836 -1.279 -3.749 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.918 -2.404 -2.242 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.652 -1.562 -2.386 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.692 -2.123 -1.634 1.00 0.00 C ATOM 0 H TRP A 44 -4.930 -0.438 -8.072 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.364 1.181 -6.174 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.040 -1.411 -7.795 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.773 -0.814 -6.742 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.491 -1.848 -6.592 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.062 -2.663 -4.207 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.029 -0.847 -4.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.722 -2.837 -1.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.704 -1.346 -1.915 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.546 -2.338 -0.586 1.00 0.00 H new ATOM 673 N THR A 45 -1.594 2.185 -7.465 1.00 0.00 N ATOM 674 CA THR A 45 -0.623 2.983 -8.253 1.00 0.00 C ATOM 675 C THR A 45 0.584 3.266 -7.365 1.00 0.00 C ATOM 676 O THR A 45 0.442 3.660 -6.222 1.00 0.00 O ATOM 677 CB THR A 45 -1.344 4.277 -8.624 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.077 4.751 -7.505 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.300 4.018 -9.790 1.00 0.00 C ATOM 0 H THR A 45 -1.533 2.321 -6.456 1.00 0.00 H new ATOM 0 HA THR A 45 -0.277 2.472 -9.152 1.00 0.00 H new ATOM 0 HB THR A 45 -0.610 5.026 -8.920 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.538 5.582 -7.744 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.813 4.943 -10.052 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.735 3.660 -10.651 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.034 3.266 -9.499 1.00 0.00 H new ATOM 687 N TYR A 46 1.761 3.042 -7.869 1.00 0.00 N ATOM 688 CA TYR A 46 2.983 3.265 -7.046 1.00 0.00 C ATOM 689 C TYR A 46 3.580 4.647 -7.347 1.00 0.00 C ATOM 690 O TYR A 46 3.867 4.979 -8.482 1.00 0.00 O ATOM 691 CB TYR A 46 3.920 2.116 -7.468 1.00 0.00 C ATOM 692 CG TYR A 46 5.351 2.370 -7.036 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.801 1.925 -5.787 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.230 3.035 -7.900 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.127 2.145 -5.403 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.556 3.258 -7.514 1.00 0.00 C ATOM 697 CZ TYR A 46 8.006 2.812 -6.267 1.00 0.00 C ATOM 698 OH TYR A 46 9.316 3.026 -5.893 1.00 0.00 O ATOM 0 H TYR A 46 1.933 2.713 -8.819 1.00 0.00 H new ATOM 0 HA TYR A 46 2.797 3.260 -5.972 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.569 1.181 -7.031 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.883 1.996 -8.551 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.124 1.412 -5.120 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.884 3.376 -8.865 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.474 1.801 -4.440 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.232 3.775 -8.179 1.00 0.00 H new ATOM 0 HH TYR A 46 9.787 3.501 -6.609 1.00 0.00 H new ATOM 708 N ASP A 47 3.772 5.444 -6.327 1.00 0.00 N ATOM 709 CA ASP A 47 4.356 6.801 -6.526 1.00 0.00 C ATOM 710 C ASP A 47 5.883 6.719 -6.476 1.00 0.00 C ATOM 711 O ASP A 47 6.475 6.688 -5.413 1.00 0.00 O ATOM 712 CB ASP A 47 3.823 7.634 -5.360 1.00 0.00 C ATOM 713 CG ASP A 47 3.521 9.055 -5.841 1.00 0.00 C ATOM 714 OD1 ASP A 47 4.302 9.574 -6.622 1.00 0.00 O ATOM 715 OD2 ASP A 47 2.514 9.599 -5.421 1.00 0.00 O ATOM 0 H ASP A 47 3.547 5.210 -5.360 1.00 0.00 H new ATOM 0 HA ASP A 47 4.089 7.236 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.920 7.176 -4.956 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.556 7.660 -4.553 1.00 0.00 H new ATOM 720 N ASP A 48 6.521 6.677 -7.617 1.00 0.00 N ATOM 721 CA ASP A 48 8.015 6.591 -7.644 1.00 0.00 C ATOM 722 C ASP A 48 8.643 7.842 -7.018 1.00 0.00 C ATOM 723 O ASP A 48 9.797 7.834 -6.633 1.00 0.00 O ATOM 724 CB ASP A 48 8.388 6.492 -9.125 1.00 0.00 C ATOM 725 CG ASP A 48 9.886 6.215 -9.257 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.388 5.404 -8.494 1.00 0.00 O ATOM 727 OD2 ASP A 48 10.507 6.817 -10.116 1.00 0.00 O ATOM 0 H ASP A 48 6.073 6.698 -8.533 1.00 0.00 H new ATOM 0 HA ASP A 48 8.379 5.737 -7.072 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.817 5.696 -9.602 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.132 7.419 -9.638 1.00 0.00 H new ATOM 732 N ALA A 49 7.898 8.920 -6.918 1.00 0.00 N ATOM 733 CA ALA A 49 8.454 10.172 -6.322 1.00 0.00 C ATOM 734 C ALA A 49 9.004 9.904 -4.916 1.00 0.00 C ATOM 735 O ALA A 49 10.060 10.387 -4.553 1.00 0.00 O ATOM 736 CB ALA A 49 7.276 11.147 -6.257 1.00 0.00 C ATOM 0 H ALA A 49 6.927 8.983 -7.225 1.00 0.00 H new ATOM 0 HA ALA A 49 9.280 10.568 -6.913 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.609 12.092 -5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.891 11.320 -7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.488 10.724 -5.634 1.00 0.00 H new ATOM 742 N THR A 50 8.290 9.141 -4.126 1.00 0.00 N ATOM 743 CA THR A 50 8.763 8.839 -2.740 1.00 0.00 C ATOM 744 C THR A 50 8.297 7.445 -2.310 1.00 0.00 C ATOM 745 O THR A 50 8.115 7.179 -1.137 1.00 0.00 O ATOM 746 CB THR A 50 8.119 9.912 -1.857 1.00 0.00 C ATOM 747 OG1 THR A 50 6.705 9.820 -1.960 1.00 0.00 O ATOM 748 CG2 THR A 50 8.575 11.300 -2.309 1.00 0.00 C ATOM 0 H THR A 50 7.400 8.714 -4.381 1.00 0.00 H new ATOM 0 HA THR A 50 9.851 8.847 -2.667 1.00 0.00 H new ATOM 0 HB THR A 50 8.422 9.756 -0.822 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.291 10.505 -1.394 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.113 12.058 -1.677 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.660 11.371 -2.228 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.278 11.461 -3.345 1.00 0.00 H new ATOM 756 N LYS A 51 8.104 6.550 -3.251 1.00 0.00 N ATOM 757 CA LYS A 51 7.646 5.159 -2.912 1.00 0.00 C ATOM 758 C LYS A 51 6.386 5.198 -2.037 1.00 0.00 C ATOM 759 O LYS A 51 6.465 5.348 -0.831 1.00 0.00 O ATOM 760 CB LYS A 51 8.813 4.521 -2.144 1.00 0.00 C ATOM 761 CG LYS A 51 9.477 3.447 -3.010 1.00 0.00 C ATOM 762 CD LYS A 51 10.685 4.047 -3.733 1.00 0.00 C ATOM 763 CE LYS A 51 11.663 2.931 -4.107 1.00 0.00 C ATOM 764 NZ LYS A 51 12.474 3.491 -5.224 1.00 0.00 N ATOM 0 H LYS A 51 8.244 6.723 -4.246 1.00 0.00 H new ATOM 0 HA LYS A 51 7.388 4.592 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.542 5.284 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.451 4.080 -1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.791 2.608 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.763 3.057 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.360 4.576 -4.629 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.179 4.778 -3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.292 2.657 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.134 2.029 -4.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.169 2.784 -5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.849 3.736 -6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.971 4.345 -4.898 1.00 0.00 H new ATOM 778 N THR A 52 5.229 5.062 -2.634 1.00 0.00 N ATOM 779 CA THR A 52 3.967 5.092 -1.835 1.00 0.00 C ATOM 780 C THR A 52 2.828 4.401 -2.590 1.00 0.00 C ATOM 781 O THR A 52 2.258 4.957 -3.511 1.00 0.00 O ATOM 782 CB THR A 52 3.657 6.577 -1.647 1.00 0.00 C ATOM 783 OG1 THR A 52 4.777 7.222 -1.057 1.00 0.00 O ATOM 784 CG2 THR A 52 2.437 6.738 -0.738 1.00 0.00 C ATOM 0 H THR A 52 5.104 4.932 -3.638 1.00 0.00 H new ATOM 0 HA THR A 52 4.074 4.567 -0.886 1.00 0.00 H new ATOM 0 HB THR A 52 3.445 7.028 -2.617 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.323 6.561 -0.582 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.219 7.798 -0.606 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.578 6.244 -1.192 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.644 6.287 0.232 1.00 0.00 H new ATOM 792 N PHE A 53 2.480 3.202 -2.193 1.00 0.00 N ATOM 793 CA PHE A 53 1.359 2.479 -2.872 1.00 0.00 C ATOM 794 C PHE A 53 0.062 3.267 -2.670 1.00 0.00 C ATOM 795 O PHE A 53 -0.240 3.693 -1.570 1.00 0.00 O ATOM 796 CB PHE A 53 1.273 1.117 -2.178 1.00 0.00 C ATOM 797 CG PHE A 53 2.407 0.234 -2.637 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.656 0.313 -2.009 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.207 -0.668 -3.686 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.705 -0.511 -2.432 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.255 -1.493 -4.110 1.00 0.00 C ATOM 802 CZ PHE A 53 4.505 -1.415 -3.482 1.00 0.00 C ATOM 0 H PHE A 53 2.923 2.692 -1.429 1.00 0.00 H new ATOM 0 HA PHE A 53 1.518 2.367 -3.944 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.316 1.247 -1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.318 0.644 -2.404 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.810 1.010 -1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.243 -0.728 -4.170 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.669 -0.450 -1.948 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.100 -2.189 -4.921 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.314 -2.052 -3.808 1.00 0.00 H new ATOM 812 N THR A 54 -0.691 3.493 -3.717 1.00 0.00 N ATOM 813 CA THR A 54 -1.951 4.290 -3.560 1.00 0.00 C ATOM 814 C THR A 54 -3.188 3.546 -4.099 1.00 0.00 C ATOM 815 O THR A 54 -3.361 3.401 -5.294 1.00 0.00 O ATOM 816 CB THR A 54 -1.697 5.562 -4.376 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.527 6.205 -3.890 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.890 6.515 -4.254 1.00 0.00 C ATOM 0 H THR A 54 -0.494 3.166 -4.663 1.00 0.00 H new ATOM 0 HA THR A 54 -2.167 4.486 -2.510 1.00 0.00 H new ATOM 0 HB THR A 54 -1.564 5.293 -5.424 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.360 7.018 -4.411 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.698 7.415 -4.838 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.788 6.024 -4.629 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.034 6.785 -3.208 1.00 0.00 H new ATOM 826 N VAL A 55 -4.070 3.114 -3.221 1.00 0.00 N ATOM 827 CA VAL A 55 -5.315 2.431 -3.672 1.00 0.00 C ATOM 828 C VAL A 55 -6.532 3.297 -3.307 1.00 0.00 C ATOM 829 O VAL A 55 -6.425 4.240 -2.544 1.00 0.00 O ATOM 830 CB VAL A 55 -5.370 1.068 -2.955 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.563 1.256 -1.453 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.542 0.254 -3.508 1.00 0.00 C ATOM 0 H VAL A 55 -3.974 3.209 -2.210 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.324 2.284 -4.752 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.429 0.545 -3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.599 0.282 -0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.731 1.833 -1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.497 1.788 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.585 -0.711 -3.004 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.473 0.794 -3.337 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.404 0.098 -4.578 1.00 0.00 H new ATOM 842 N THR A 56 -7.677 2.979 -3.845 1.00 0.00 N ATOM 843 CA THR A 56 -8.906 3.772 -3.550 1.00 0.00 C ATOM 844 C THR A 56 -10.156 2.960 -3.911 1.00 0.00 C ATOM 845 O THR A 56 -10.419 2.700 -5.071 1.00 0.00 O ATOM 846 CB THR A 56 -8.783 4.999 -4.456 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.629 5.742 -4.094 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.025 5.887 -4.320 1.00 0.00 C ATOM 0 H THR A 56 -7.816 2.196 -4.483 1.00 0.00 H new ATOM 0 HA THR A 56 -8.997 4.038 -2.497 1.00 0.00 H new ATOM 0 HB THR A 56 -8.697 4.666 -5.490 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.286 5.416 -3.236 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.924 6.756 -4.970 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.911 5.320 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.125 6.217 -3.286 1.00 0.00 H new ATOM 856 N GLU A 57 -10.929 2.568 -2.931 1.00 0.00 N ATOM 857 CA GLU A 57 -12.166 1.777 -3.220 1.00 0.00 C ATOM 858 C GLU A 57 -13.176 2.637 -3.985 1.00 0.00 C ATOM 859 O GLU A 57 -13.899 3.380 -3.341 1.00 0.00 O ATOM 860 CB GLU A 57 -12.726 1.386 -1.852 1.00 0.00 C ATOM 861 CG GLU A 57 -11.859 0.282 -1.244 1.00 0.00 C ATOM 862 CD GLU A 57 -12.618 -0.396 -0.103 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.721 -0.859 -0.343 1.00 0.00 O ATOM 864 OE2 GLU A 57 -12.083 -0.442 0.993 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.208 2.539 -5.200 1.00 0.00 O ATOM 0 H GLU A 57 -10.759 2.760 -1.944 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.957 0.903 -3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.744 2.254 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.755 1.041 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.598 -0.451 -2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -10.924 0.702 -0.873 1.00 0.00 H new TER 872 GLU A 57