USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=15 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD NoAdj-H: A 55 HIS HE2 : A 55 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 152:sc= 1.07 (180deg=0.356!) USER MOD Single : A 3 SER OG : rot 40:sc= 0.351 USER MOD Single : A 4 HIS : no HD1:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 5 LYS NZ :NH3+ -106:sc= -0.832 (180deg=-3.06!) USER MOD Single : A 7 ASN : amide:sc= -0.0511 X(o=-0.051,f=-0.19) USER MOD Single : A 10 SER OG : rot -4:sc= 0.0291 USER MOD Single : A 12 THR OG1 : rot 33:sc= 1.15 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.202 K(o=-0.2,f=-3!) USER MOD Single : A 24 GLN : amide:sc= 0.146 X(o=0.15,f=-0.17) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= 0.0866 (180deg=-0.36) USER MOD Single : A 32 HIS : no HE2:sc= -1.48 K(o=-1.5,f=-2.5!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -156:sc= 0 (180deg=-0.444) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -120:sc= -0.199 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 3:sc= 0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.685 25.474 3.227 1.00 0.00 N ATOM 2 CA MET A 1 -5.961 25.009 1.846 1.00 0.00 C ATOM 3 C MET A 1 -5.772 23.481 1.750 1.00 0.00 C ATOM 4 O MET A 1 -5.611 22.802 2.778 1.00 0.00 O ATOM 5 CB MET A 1 -5.032 25.757 0.835 1.00 0.00 C ATOM 6 CG MET A 1 -5.209 27.283 0.767 1.00 0.00 C ATOM 7 SD MET A 1 -4.806 28.096 2.331 1.00 0.00 S ATOM 8 CE MET A 1 -4.952 29.829 1.883 1.00 0.00 C ATOM 0 H1 MET A 1 -5.350 26.458 3.201 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.556 25.419 3.792 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.955 24.871 3.657 1.00 0.00 H new ATOM 0 HA MET A 1 -6.996 25.237 1.591 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.996 25.542 1.095 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.203 25.346 -0.160 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.573 27.685 -0.022 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.239 27.515 0.495 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.731 30.449 2.752 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.247 30.059 1.084 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.967 30.032 1.541 1.00 0.00 H new ATOM 20 N GLY A 2 -5.843 22.959 0.503 1.00 0.00 N ATOM 21 CA GLY A 2 -5.566 21.552 0.214 1.00 0.00 C ATOM 22 C GLY A 2 -4.125 21.169 0.578 1.00 0.00 C ATOM 23 O GLY A 2 -3.203 21.389 -0.215 1.00 0.00 O ATOM 0 H GLY A 2 -6.094 23.507 -0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.261 20.923 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.737 21.358 -0.845 1.00 0.00 H new ATOM 27 N SER A 3 -3.953 20.674 1.814 1.00 0.00 N ATOM 28 CA SER A 3 -2.667 20.293 2.404 1.00 0.00 C ATOM 29 C SER A 3 -2.977 19.405 3.614 1.00 0.00 C ATOM 30 O SER A 3 -3.461 19.917 4.639 1.00 0.00 O ATOM 31 CB SER A 3 -1.873 21.561 2.812 1.00 0.00 C ATOM 32 OG SER A 3 -2.678 22.448 3.575 1.00 0.00 O ATOM 0 H SER A 3 -4.736 20.524 2.450 1.00 0.00 H new ATOM 0 HA SER A 3 -2.046 19.748 1.693 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.995 21.273 3.391 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.512 22.071 1.918 1.00 0.00 H new ATOM 0 HG SER A 3 -3.229 21.933 4.201 1.00 0.00 H new ATOM 38 N HIS A 4 -2.762 18.085 3.522 1.00 0.00 N ATOM 39 CA HIS A 4 -3.138 17.146 4.607 1.00 0.00 C ATOM 40 C HIS A 4 -1.886 16.754 5.406 1.00 0.00 C ATOM 41 O HIS A 4 -0.756 16.979 4.951 1.00 0.00 O ATOM 42 CB HIS A 4 -3.837 15.876 4.010 1.00 0.00 C ATOM 43 CG HIS A 4 -5.152 15.522 4.658 1.00 0.00 C ATOM 44 ND1 HIS A 4 -6.362 15.624 4.004 1.00 0.00 N ATOM 45 CD2 HIS A 4 -5.439 15.047 5.892 1.00 0.00 C ATOM 46 CE1 HIS A 4 -7.328 15.239 4.810 1.00 0.00 C ATOM 47 NE2 HIS A 4 -6.794 14.886 5.960 1.00 0.00 N ATOM 0 H HIS A 4 -2.331 17.637 2.713 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.844 17.636 5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.003 16.035 2.945 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.160 15.027 4.104 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.729 14.835 6.677 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.380 15.216 4.569 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.309 14.547 6.772 1.00 0.00 H new ATOM 56 N LYS A 5 -2.105 16.133 6.575 1.00 0.00 N ATOM 57 CA LYS A 5 -1.028 15.706 7.480 1.00 0.00 C ATOM 58 C LYS A 5 -0.923 14.171 7.483 1.00 0.00 C ATOM 59 O LYS A 5 -1.867 13.478 7.884 1.00 0.00 O ATOM 60 CB LYS A 5 -1.303 16.225 8.916 1.00 0.00 C ATOM 61 CG LYS A 5 -0.176 15.951 9.938 1.00 0.00 C ATOM 62 CD LYS A 5 -0.544 16.336 11.395 1.00 0.00 C ATOM 63 CE LYS A 5 -0.873 17.835 11.599 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.200 18.232 11.046 1.00 0.00 N1+ ATOM 0 H LYS A 5 -3.039 15.912 6.920 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.084 16.124 7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.478 17.300 8.870 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.223 15.768 9.281 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.081 14.892 9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.714 16.504 9.640 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.403 15.743 11.708 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.285 16.067 12.049 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.849 18.063 12.665 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.096 18.437 11.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.062 18.780 10.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.758 17.380 10.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.707 18.814 11.743 1.00 0.00 H new ATOM 78 N CYS A 6 0.212 13.649 7.004 1.00 0.00 N ATOM 79 CA CYS A 6 0.540 12.225 7.113 1.00 0.00 C ATOM 80 C CYS A 6 0.840 11.896 8.582 1.00 0.00 C ATOM 81 O CYS A 6 1.970 12.066 9.025 1.00 0.00 O ATOM 82 CB CYS A 6 1.751 11.882 6.218 1.00 0.00 C ATOM 83 SG CYS A 6 2.197 10.120 6.195 1.00 0.00 S ATOM 0 H CYS A 6 0.927 14.202 6.531 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.305 11.626 6.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.536 12.202 5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.612 12.457 6.558 1.00 0.00 H new ATOM 88 N ASN A 7 -0.206 11.492 9.328 1.00 0.00 N ATOM 89 CA ASN A 7 -0.136 11.152 10.773 1.00 0.00 C ATOM 90 C ASN A 7 0.931 10.077 11.074 1.00 0.00 C ATOM 91 O ASN A 7 1.573 10.119 12.131 1.00 0.00 O ATOM 92 CB ASN A 7 -1.521 10.672 11.273 1.00 0.00 C ATOM 93 CG ASN A 7 -2.643 11.666 10.965 1.00 0.00 C ATOM 94 OD1 ASN A 7 -3.312 11.576 9.932 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.845 12.628 11.847 1.00 0.00 N ATOM 0 H ASN A 7 -1.144 11.389 8.941 1.00 0.00 H new ATOM 0 HA ASN A 7 0.156 12.058 11.303 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.756 9.713 10.812 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.475 10.505 12.349 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.572 13.325 11.684 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.274 12.674 12.691 1.00 0.00 H new ATOM 102 N VAL A 8 1.142 9.159 10.102 1.00 0.00 N ATOM 103 CA VAL A 8 2.157 8.077 10.183 1.00 0.00 C ATOM 104 C VAL A 8 3.569 8.671 10.423 1.00 0.00 C ATOM 105 O VAL A 8 4.324 8.214 11.282 1.00 0.00 O ATOM 106 CB VAL A 8 2.165 7.224 8.860 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.095 5.993 8.977 1.00 0.00 C ATOM 108 CG2 VAL A 8 0.730 6.813 8.459 1.00 0.00 C ATOM 0 H VAL A 8 0.610 9.146 9.232 1.00 0.00 H new ATOM 0 HA VAL A 8 1.894 7.432 11.021 1.00 0.00 H new ATOM 0 HB VAL A 8 2.567 7.853 8.066 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.073 5.430 8.044 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.114 6.324 9.177 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.754 5.356 9.793 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.763 6.225 7.542 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.286 6.217 9.257 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.128 7.707 8.295 1.00 0.00 H new ATOM 118 N CYS A 9 3.860 9.738 9.675 1.00 0.00 N ATOM 119 CA CYS A 9 5.117 10.515 9.792 1.00 0.00 C ATOM 120 C CYS A 9 4.994 11.637 10.840 1.00 0.00 C ATOM 121 O CYS A 9 6.001 12.154 11.324 1.00 0.00 O ATOM 122 CB CYS A 9 5.453 11.146 8.437 1.00 0.00 C ATOM 123 SG CYS A 9 5.916 9.952 7.157 1.00 0.00 S ATOM 0 H CYS A 9 3.228 10.099 8.960 1.00 0.00 H new ATOM 0 HA CYS A 9 5.904 9.830 10.107 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.591 11.717 8.091 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.271 11.854 8.571 1.00 0.00 H new ATOM 128 N SER A 10 3.738 12.029 11.090 1.00 0.00 N ATOM 129 CA SER A 10 3.318 13.143 11.973 1.00 0.00 C ATOM 130 C SER A 10 3.544 14.520 11.317 1.00 0.00 C ATOM 131 O SER A 10 3.340 15.553 11.959 1.00 0.00 O ATOM 132 CB SER A 10 3.972 13.060 13.376 1.00 0.00 C ATOM 133 OG SER A 10 3.647 11.834 14.020 1.00 0.00 O ATOM 0 H SER A 10 2.940 11.558 10.663 1.00 0.00 H new ATOM 0 HA SER A 10 2.244 13.032 12.119 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.054 13.149 13.282 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.635 13.897 13.988 1.00 0.00 H new ATOM 0 HG SER A 10 3.015 11.330 13.465 1.00 0.00 H new ATOM 139 N ARG A 11 3.917 14.526 10.020 1.00 0.00 N ATOM 140 CA ARG A 11 4.219 15.761 9.266 1.00 0.00 C ATOM 141 C ARG A 11 3.208 15.958 8.129 1.00 0.00 C ATOM 142 O ARG A 11 2.394 15.076 7.851 1.00 0.00 O ATOM 143 CB ARG A 11 5.674 15.724 8.723 1.00 0.00 C ATOM 144 CG ARG A 11 6.764 15.707 9.819 1.00 0.00 C ATOM 145 CD ARG A 11 8.178 15.887 9.250 1.00 0.00 C ATOM 146 NE ARG A 11 9.200 15.898 10.313 1.00 0.00 N ATOM 147 CZ ARG A 11 10.218 16.772 10.402 1.00 0.00 C ATOM 148 NH1 ARG A 11 10.345 17.768 9.533 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 11.098 16.655 11.373 1.00 0.00 N ATOM 0 H ARG A 11 4.017 13.675 9.466 1.00 0.00 H new ATOM 0 HA ARG A 11 4.134 16.612 9.942 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.793 14.840 8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.832 16.592 8.083 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.562 16.501 10.539 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.713 14.763 10.362 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.392 15.081 8.548 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.228 16.820 8.689 1.00 0.00 H new ATOM 0 HE ARG A 11 9.129 15.185 11.039 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.664 17.880 8.782 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.124 18.421 9.616 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.007 15.903 12.056 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.871 17.317 11.443 1.00 0.00 H new ATOM 163 N THR A 12 3.310 17.105 7.455 1.00 0.00 N ATOM 164 CA THR A 12 2.333 17.552 6.447 1.00 0.00 C ATOM 165 C THR A 12 3.030 17.775 5.099 1.00 0.00 C ATOM 166 O THR A 12 4.254 17.972 5.040 1.00 0.00 O ATOM 167 CB THR A 12 1.616 18.879 6.906 1.00 0.00 C ATOM 168 OG1 THR A 12 0.524 19.205 6.023 1.00 0.00 O ATOM 169 CG2 THR A 12 2.583 20.083 6.974 1.00 0.00 C ATOM 0 H THR A 12 4.080 17.760 7.591 1.00 0.00 H new ATOM 0 HA THR A 12 1.578 16.773 6.337 1.00 0.00 H new ATOM 0 HB THR A 12 1.239 18.688 7.911 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.121 18.379 5.682 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.037 20.970 7.295 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.380 19.870 7.686 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.014 20.259 5.989 1.00 0.00 H new ATOM 177 N PHE A 13 2.245 17.690 4.023 1.00 0.00 N ATOM 178 CA PHE A 13 2.643 18.174 2.687 1.00 0.00 C ATOM 179 C PHE A 13 1.828 19.442 2.430 1.00 0.00 C ATOM 180 O PHE A 13 0.624 19.460 2.715 1.00 0.00 O ATOM 181 CB PHE A 13 2.361 17.110 1.584 1.00 0.00 C ATOM 182 CG PHE A 13 3.327 17.134 0.392 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.161 18.039 -0.657 1.00 0.00 C ATOM 184 CD2 PHE A 13 4.388 16.227 0.313 1.00 0.00 C ATOM 185 CE1 PHE A 13 4.020 18.031 -1.745 1.00 0.00 C ATOM 186 CE2 PHE A 13 5.245 16.225 -0.771 1.00 0.00 C ATOM 187 CZ PHE A 13 5.061 17.126 -1.800 1.00 0.00 C ATOM 0 H PHE A 13 1.310 17.283 4.047 1.00 0.00 H new ATOM 0 HA PHE A 13 3.714 18.372 2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.395 16.120 2.039 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.347 17.255 1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.353 18.755 -0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.540 15.517 1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.874 18.734 -2.551 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.060 15.517 -0.813 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.731 17.123 -2.647 1.00 0.00 H new ATOM 197 N PHE A 14 2.465 20.493 1.888 1.00 0.00 N ATOM 198 CA PHE A 14 1.790 21.787 1.626 1.00 0.00 C ATOM 199 C PHE A 14 0.821 21.711 0.413 1.00 0.00 C ATOM 200 O PHE A 14 0.202 22.714 0.056 1.00 0.00 O ATOM 201 CB PHE A 14 2.839 22.907 1.410 1.00 0.00 C ATOM 202 CG PHE A 14 3.937 22.970 2.479 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.645 23.332 3.795 1.00 0.00 C ATOM 204 CD2 PHE A 14 5.262 22.661 2.163 1.00 0.00 C ATOM 205 CE1 PHE A 14 4.638 23.388 4.756 1.00 0.00 C ATOM 206 CE2 PHE A 14 6.256 22.718 3.124 1.00 0.00 C ATOM 207 CZ PHE A 14 5.945 23.079 4.418 1.00 0.00 C ATOM 0 H PHE A 14 3.449 20.477 1.620 1.00 0.00 H new ATOM 0 HA PHE A 14 1.189 22.022 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.307 22.765 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.324 23.867 1.380 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.628 23.572 4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.515 22.373 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.394 23.672 5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.276 22.480 2.860 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.721 23.121 5.168 1.00 0.00 H new ATOM 217 N SER A 15 0.716 20.532 -0.220 1.00 0.00 N ATOM 218 CA SER A 15 -0.260 20.253 -1.288 1.00 0.00 C ATOM 219 C SER A 15 -0.970 18.909 -1.010 1.00 0.00 C ATOM 220 O SER A 15 -0.314 17.939 -0.616 1.00 0.00 O ATOM 221 CB SER A 15 0.470 20.242 -2.643 1.00 0.00 C ATOM 222 OG SER A 15 1.165 21.462 -2.852 1.00 0.00 O ATOM 0 H SER A 15 1.314 19.735 -0.002 1.00 0.00 H new ATOM 0 HA SER A 15 -1.025 21.029 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.172 19.408 -2.676 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.249 20.086 -3.447 1.00 0.00 H new ATOM 0 HG SER A 15 1.623 21.433 -3.718 1.00 0.00 H new ATOM 228 N GLU A 16 -2.310 18.890 -1.199 1.00 0.00 N ATOM 229 CA GLU A 16 -3.189 17.739 -0.870 1.00 0.00 C ATOM 230 C GLU A 16 -2.810 16.470 -1.652 1.00 0.00 C ATOM 231 O GLU A 16 -2.507 15.434 -1.057 1.00 0.00 O ATOM 232 CB GLU A 16 -4.675 18.120 -1.163 1.00 0.00 C ATOM 233 CG GLU A 16 -5.732 17.076 -0.738 1.00 0.00 C ATOM 234 CD GLU A 16 -5.664 16.728 0.758 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.019 17.585 1.598 1.00 0.00 O ATOM 236 OE2 GLU A 16 -5.245 15.605 1.103 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.819 19.683 -1.589 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.058 17.515 0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.896 19.060 -0.657 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.780 18.301 -2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.726 17.457 -0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.593 16.167 -1.324 1.00 0.00 H new ATOM 243 N ASN A 17 -2.781 16.586 -2.995 1.00 0.00 N ATOM 244 CA ASN A 17 -2.450 15.453 -3.893 1.00 0.00 C ATOM 245 C ASN A 17 -0.965 15.086 -3.772 1.00 0.00 C ATOM 246 O ASN A 17 -0.572 13.983 -4.135 1.00 0.00 O ATOM 247 CB ASN A 17 -2.785 15.785 -5.373 1.00 0.00 C ATOM 248 CG ASN A 17 -4.265 16.116 -5.619 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.945 16.661 -4.748 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.775 15.803 -6.810 1.00 0.00 N ATOM 0 H ASN A 17 -2.983 17.456 -3.487 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.059 14.603 -3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.176 16.631 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.504 14.937 -5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.751 16.014 -7.018 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.189 15.352 -7.513 1.00 0.00 H new ATOM 257 N GLY A 18 -0.167 16.030 -3.248 1.00 0.00 N ATOM 258 CA GLY A 18 1.245 15.813 -2.972 1.00 0.00 C ATOM 259 C GLY A 18 1.452 14.933 -1.740 1.00 0.00 C ATOM 260 O GLY A 18 2.388 14.145 -1.706 1.00 0.00 O ATOM 0 H GLY A 18 -0.493 16.966 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.717 15.346 -3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.738 16.773 -2.820 1.00 0.00 H new ATOM 264 N LEU A 19 0.582 15.106 -0.711 1.00 0.00 N ATOM 265 CA LEU A 19 0.516 14.224 0.476 1.00 0.00 C ATOM 266 C LEU A 19 0.098 12.809 0.064 1.00 0.00 C ATOM 267 O LEU A 19 0.669 11.830 0.527 1.00 0.00 O ATOM 268 CB LEU A 19 -0.482 14.825 1.527 1.00 0.00 C ATOM 269 CG LEU A 19 -0.440 14.274 3.005 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.094 12.886 3.165 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.996 14.292 3.568 1.00 0.00 C ATOM 0 H LEU A 19 -0.096 15.867 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 19 1.503 14.161 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.311 15.901 1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.493 14.677 1.147 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.049 14.957 3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.028 12.571 4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.141 12.941 2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.575 12.164 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.992 13.907 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.638 13.668 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.374 15.314 3.568 1.00 0.00 H new ATOM 283 N ARG A 20 -0.948 12.738 -0.765 1.00 0.00 N ATOM 284 CA ARG A 20 -1.461 11.475 -1.335 1.00 0.00 C ATOM 285 C ARG A 20 -0.405 10.788 -2.229 1.00 0.00 C ATOM 286 O ARG A 20 -0.343 9.558 -2.301 1.00 0.00 O ATOM 287 CB ARG A 20 -2.756 11.761 -2.135 1.00 0.00 C ATOM 288 CG ARG A 20 -3.849 12.482 -1.318 1.00 0.00 C ATOM 289 CD ARG A 20 -4.351 11.662 -0.117 1.00 0.00 C ATOM 290 NE ARG A 20 -5.267 12.439 0.737 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.539 12.765 0.445 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.089 12.461 -0.733 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.258 13.414 1.349 1.00 0.00 N ATOM 0 H ARG A 20 -1.472 13.560 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.685 10.790 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.507 12.368 -3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.157 10.818 -2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.457 13.434 -0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.691 12.709 -1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.861 10.768 -0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.499 11.327 0.475 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.902 12.760 1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.542 11.969 -1.439 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.056 12.721 -0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.845 13.658 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.224 13.669 1.145 1.00 0.00 H new ATOM 307 N GLU A 21 0.426 11.609 -2.893 1.00 0.00 N ATOM 308 CA GLU A 21 1.550 11.135 -3.716 1.00 0.00 C ATOM 309 C GLU A 21 2.729 10.686 -2.820 1.00 0.00 C ATOM 310 O GLU A 21 3.474 9.770 -3.170 1.00 0.00 O ATOM 311 CB GLU A 21 2.000 12.246 -4.688 1.00 0.00 C ATOM 312 CG GLU A 21 3.089 11.835 -5.691 1.00 0.00 C ATOM 313 CD GLU A 21 3.518 12.995 -6.594 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.191 13.928 -6.098 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.177 12.995 -7.798 1.00 0.00 O1- ATOM 0 H GLU A 21 0.336 12.625 -2.873 1.00 0.00 H new ATOM 0 HA GLU A 21 1.219 10.275 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.130 12.595 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.366 13.091 -4.105 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.957 11.461 -5.148 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.721 11.015 -6.308 1.00 0.00 H new ATOM 322 N HIS A 22 2.884 11.362 -1.667 1.00 0.00 N ATOM 323 CA HIS A 22 3.852 10.987 -0.616 1.00 0.00 C ATOM 324 C HIS A 22 3.434 9.649 0.019 1.00 0.00 C ATOM 325 O HIS A 22 4.270 8.822 0.348 1.00 0.00 O ATOM 326 CB HIS A 22 3.951 12.124 0.453 1.00 0.00 C ATOM 327 CG HIS A 22 4.515 11.694 1.783 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.844 11.447 2.004 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.881 11.384 2.945 1.00 0.00 C ATOM 330 CE1 HIS A 22 5.973 10.994 3.255 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.806 10.929 3.873 1.00 0.00 N ATOM 0 H HIS A 22 2.337 12.191 -1.435 1.00 0.00 H new ATOM 0 HA HIS A 22 4.841 10.859 -1.057 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.572 12.926 0.053 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.956 12.540 0.613 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.600 11.584 1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.819 11.478 3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.914 10.715 3.705 1.00 0.00 H new ATOM 339 N LEU A 23 2.118 9.464 0.158 1.00 0.00 N ATOM 340 CA LEU A 23 1.497 8.276 0.758 1.00 0.00 C ATOM 341 C LEU A 23 1.832 7.001 -0.052 1.00 0.00 C ATOM 342 O LEU A 23 1.822 5.899 0.492 1.00 0.00 O ATOM 343 CB LEU A 23 -0.047 8.513 0.863 1.00 0.00 C ATOM 344 CG LEU A 23 -0.757 8.038 2.172 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.226 8.516 2.208 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.664 6.509 2.366 1.00 0.00 C ATOM 0 H LEU A 23 1.435 10.155 -0.152 1.00 0.00 H new ATOM 0 HA LEU A 23 1.898 8.118 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.233 9.581 0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.523 8.012 0.020 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.228 8.496 3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.698 8.173 3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.255 9.605 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.762 8.108 1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.172 6.228 3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.138 6.006 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.383 6.213 2.423 1.00 0.00 H new ATOM 358 N GLN A 24 2.171 7.180 -1.346 1.00 0.00 N ATOM 359 CA GLN A 24 2.534 6.082 -2.250 1.00 0.00 C ATOM 360 C GLN A 24 3.831 5.343 -1.815 1.00 0.00 C ATOM 361 O GLN A 24 4.097 4.239 -2.291 1.00 0.00 O ATOM 362 CB GLN A 24 2.666 6.613 -3.689 1.00 0.00 C ATOM 363 CG GLN A 24 1.419 7.360 -4.210 1.00 0.00 C ATOM 364 CD GLN A 24 0.135 6.529 -4.223 1.00 0.00 C ATOM 365 OE1 GLN A 24 0.155 5.315 -4.409 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.994 7.182 -4.027 1.00 0.00 N ATOM 0 H GLN A 24 2.199 8.098 -1.790 1.00 0.00 H new ATOM 0 HA GLN A 24 1.732 5.345 -2.203 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.524 7.284 -3.738 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.877 5.776 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.257 8.244 -3.593 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.619 7.711 -5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.980 8.191 -3.875 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.881 6.678 -4.027 1.00 0.00 H new ATOM 375 N THR A 25 4.622 5.963 -0.904 1.00 0.00 N ATOM 376 CA THR A 25 5.836 5.335 -0.337 1.00 0.00 C ATOM 377 C THR A 25 5.473 4.372 0.822 1.00 0.00 C ATOM 378 O THR A 25 6.253 3.483 1.172 1.00 0.00 O ATOM 379 CB THR A 25 6.899 6.387 0.130 1.00 0.00 C ATOM 380 OG1 THR A 25 8.181 5.759 0.272 1.00 0.00 O ATOM 381 CG2 THR A 25 6.514 7.044 1.458 1.00 0.00 C ATOM 0 H THR A 25 4.438 6.901 -0.547 1.00 0.00 H new ATOM 0 HA THR A 25 6.293 4.759 -1.142 1.00 0.00 H new ATOM 0 HB THR A 25 6.941 7.164 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.840 6.423 0.563 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.280 7.766 1.742 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.557 7.555 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.430 6.280 2.231 1.00 0.00 H new ATOM 389 N HIS A 26 4.268 4.566 1.395 1.00 0.00 N ATOM 390 CA HIS A 26 3.708 3.729 2.484 1.00 0.00 C ATOM 391 C HIS A 26 2.887 2.555 1.901 1.00 0.00 C ATOM 392 O HIS A 26 1.869 2.153 2.469 1.00 0.00 O ATOM 393 CB HIS A 26 2.818 4.592 3.423 1.00 0.00 C ATOM 394 CG HIS A 26 3.549 5.687 4.154 1.00 0.00 C ATOM 395 ND1 HIS A 26 4.305 5.469 5.277 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.608 7.027 3.923 1.00 0.00 C ATOM 397 CE1 HIS A 26 4.785 6.644 5.689 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.395 7.628 4.906 1.00 0.00 N ATOM 0 H HIS A 26 3.643 5.321 1.112 1.00 0.00 H new ATOM 0 HA HIS A 26 4.535 3.318 3.063 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.018 5.039 2.833 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.346 3.938 4.156 1.00 0.00 H new ATOM 0 HD1 HIS A 26 4.472 4.566 5.720 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.123 7.543 3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.415 6.772 6.557 1.00 0.00 H new ATOM 406 N ARG A 27 3.390 1.956 0.809 1.00 0.00 N ATOM 407 CA ARG A 27 2.626 0.973 -0.001 1.00 0.00 C ATOM 408 C ARG A 27 2.662 -0.441 0.630 1.00 0.00 C ATOM 409 O ARG A 27 1.922 -1.332 0.208 1.00 0.00 O ATOM 410 CB ARG A 27 3.172 0.951 -1.456 1.00 0.00 C ATOM 411 CG ARG A 27 4.646 0.504 -1.596 1.00 0.00 C ATOM 412 CD ARG A 27 5.137 0.538 -3.054 1.00 0.00 C ATOM 413 NE ARG A 27 5.143 1.907 -3.588 1.00 0.00 N ATOM 414 CZ ARG A 27 5.187 2.248 -4.884 1.00 0.00 C ATOM 415 NH1 ARG A 27 5.231 1.331 -5.844 1.00 0.00 N1+ ATOM 416 NH2 ARG A 27 5.179 3.529 -5.208 1.00 0.00 N ATOM 0 H ARG A 27 4.331 2.133 0.458 1.00 0.00 H new ATOM 0 HA ARG A 27 1.582 1.285 -0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.548 0.285 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.069 1.949 -1.881 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.278 1.152 -0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.754 -0.507 -1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.142 0.120 -3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.495 -0.091 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 27 5.111 2.668 -2.910 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.232 0.340 -5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.264 1.618 -6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.140 4.240 -4.477 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.212 3.807 -6.189 1.00 0.00 H new ATOM 430 N GLY A 28 3.511 -0.616 1.655 1.00 0.00 N ATOM 431 CA GLY A 28 3.689 -1.891 2.357 1.00 0.00 C ATOM 432 C GLY A 28 3.793 -1.687 3.868 1.00 0.00 C ATOM 433 O GLY A 28 3.473 -0.597 4.350 1.00 0.00 O ATOM 0 H GLY A 28 4.098 0.133 2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.850 -2.551 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.589 -2.386 1.993 1.00 0.00 H new ATOM 437 N PRO A 29 4.238 -2.714 4.657 1.00 0.00 N ATOM 438 CA PRO A 29 4.331 -2.623 6.124 1.00 0.00 C ATOM 439 C PRO A 29 5.621 -1.904 6.572 1.00 0.00 C ATOM 440 O PRO A 29 6.723 -2.318 6.194 1.00 0.00 O ATOM 441 CB PRO A 29 4.322 -4.126 6.585 1.00 0.00 C ATOM 442 CG PRO A 29 4.290 -4.956 5.318 1.00 0.00 C ATOM 443 CD PRO A 29 4.695 -4.039 4.188 1.00 0.00 C ATOM 0 HA PRO A 29 3.520 -2.040 6.560 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.206 -4.356 7.179 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.454 -4.336 7.210 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.972 -5.803 5.393 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.294 -5.364 5.147 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.772 -4.058 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.219 -4.321 3.249 1.00 0.00 H new ATOM 451 N ALA A 30 5.480 -0.822 7.360 1.00 0.00 N ATOM 452 CA ALA A 30 6.621 -0.185 8.047 1.00 0.00 C ATOM 453 C ALA A 30 6.933 -0.985 9.312 1.00 0.00 C ATOM 454 O ALA A 30 7.999 -1.589 9.425 1.00 0.00 O ATOM 455 CB ALA A 30 6.336 1.293 8.361 1.00 0.00 C ATOM 0 H ALA A 30 4.584 -0.369 7.538 1.00 0.00 H new ATOM 0 HA ALA A 30 7.493 -0.193 7.393 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.197 1.730 8.867 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.148 1.832 7.433 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.461 1.366 9.007 1.00 0.00 H new ATOM 461 N LYS A 31 5.983 -0.966 10.263 1.00 0.00 N ATOM 462 CA LYS A 31 5.943 -1.859 11.443 1.00 0.00 C ATOM 463 C LYS A 31 4.472 -2.254 11.649 1.00 0.00 C ATOM 464 O LYS A 31 3.870 -1.967 12.685 1.00 0.00 O ATOM 465 CB LYS A 31 6.540 -1.203 12.748 1.00 0.00 C ATOM 466 CG LYS A 31 8.088 -1.204 12.868 1.00 0.00 C ATOM 467 CD LYS A 31 8.781 -0.030 12.130 1.00 0.00 C ATOM 468 CE LYS A 31 10.303 -0.228 12.021 1.00 0.00 C ATOM 469 NZ LYS A 31 10.655 -1.440 11.232 1.00 0.00 N1+ ATOM 0 H LYS A 31 5.200 -0.313 10.235 1.00 0.00 H new ATOM 0 HA LYS A 31 6.573 -2.729 11.256 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.193 -0.171 12.803 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.129 -1.724 13.613 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.360 -1.167 13.923 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.472 -2.145 12.473 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.357 0.069 11.131 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.575 0.901 12.658 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.750 0.650 11.555 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.730 -0.310 13.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.542 -1.272 10.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.776 -2.249 11.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.894 -1.646 10.554 1.00 0.00 H new ATOM 483 N HIS A 32 3.889 -2.920 10.644 1.00 0.00 N ATOM 484 CA HIS A 32 2.440 -3.202 10.604 1.00 0.00 C ATOM 485 C HIS A 32 2.242 -4.713 10.744 1.00 0.00 C ATOM 486 O HIS A 32 2.464 -5.466 9.787 1.00 0.00 O ATOM 487 CB HIS A 32 1.839 -2.669 9.282 1.00 0.00 C ATOM 488 CG HIS A 32 0.338 -2.660 9.232 1.00 0.00 C ATOM 489 ND1 HIS A 32 -0.411 -1.622 9.723 1.00 0.00 N ATOM 490 CD2 HIS A 32 -0.547 -3.546 8.732 1.00 0.00 C ATOM 491 CE1 HIS A 32 -1.686 -1.858 9.515 1.00 0.00 C ATOM 492 NE2 HIS A 32 -1.798 -3.023 8.914 1.00 0.00 N ATOM 0 H HIS A 32 4.401 -3.279 9.838 1.00 0.00 H new ATOM 0 HA HIS A 32 1.925 -2.699 11.423 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.200 -1.654 9.118 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.213 -3.277 8.458 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -0.035 -0.792 10.181 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.311 -4.494 8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.503 -1.207 9.790 1.00 0.00 H new ATOM 501 N TYR A 33 1.865 -5.153 11.953 1.00 0.00 N ATOM 502 CA TYR A 33 1.853 -6.581 12.322 1.00 0.00 C ATOM 503 C TYR A 33 0.445 -7.086 12.646 1.00 0.00 C ATOM 504 O TYR A 33 -0.402 -6.344 13.155 1.00 0.00 O ATOM 505 CB TYR A 33 2.816 -6.828 13.518 1.00 0.00 C ATOM 506 CG TYR A 33 4.294 -6.766 13.103 1.00 0.00 C ATOM 507 CD1 TYR A 33 4.932 -5.543 12.917 1.00 0.00 C ATOM 508 CD2 TYR A 33 5.034 -7.923 12.857 1.00 0.00 C ATOM 509 CE1 TYR A 33 6.247 -5.473 12.503 1.00 0.00 C ATOM 510 CE2 TYR A 33 6.353 -7.858 12.450 1.00 0.00 C ATOM 511 CZ TYR A 33 6.954 -6.630 12.273 1.00 0.00 C ATOM 512 OH TYR A 33 8.266 -6.556 11.854 1.00 0.00 O ATOM 0 H TYR A 33 1.560 -4.533 12.703 1.00 0.00 H new ATOM 0 HA TYR A 33 2.199 -7.148 11.458 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.627 -6.084 14.292 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.605 -7.804 13.955 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.386 -4.629 13.101 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.567 -8.888 12.987 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.719 -4.512 12.360 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.911 -8.765 12.271 1.00 0.00 H new ATOM 0 HH TYR A 33 8.624 -7.461 11.738 1.00 0.00 H new ATOM 522 N MET A 34 0.231 -8.357 12.302 1.00 0.00 N ATOM 523 CA MET A 34 -0.953 -9.139 12.648 1.00 0.00 C ATOM 524 C MET A 34 -0.519 -10.200 13.673 1.00 0.00 C ATOM 525 O MET A 34 0.609 -10.707 13.589 1.00 0.00 O ATOM 526 CB MET A 34 -1.526 -9.812 11.363 1.00 0.00 C ATOM 527 CG MET A 34 -2.764 -10.690 11.598 1.00 0.00 C ATOM 528 SD MET A 34 -3.205 -11.706 10.167 1.00 0.00 S ATOM 529 CE MET A 34 -3.633 -10.480 8.937 1.00 0.00 C ATOM 0 H MET A 34 0.906 -8.889 11.753 1.00 0.00 H new ATOM 0 HA MET A 34 -1.734 -8.508 13.072 1.00 0.00 H new ATOM 0 HB2 MET A 34 -1.780 -9.033 10.644 1.00 0.00 H new ATOM 0 HB3 MET A 34 -0.745 -10.422 10.909 1.00 0.00 H new ATOM 0 HG2 MET A 34 -2.582 -11.340 12.454 1.00 0.00 H new ATOM 0 HG3 MET A 34 -3.609 -10.052 11.856 1.00 0.00 H new ATOM 0 HE1 MET A 34 -4.302 -10.923 8.199 1.00 0.00 H new ATOM 0 HE2 MET A 34 -4.131 -9.639 9.419 1.00 0.00 H new ATOM 0 HE3 MET A 34 -2.727 -10.130 8.442 1.00 0.00 H new ATOM 539 N CYS A 35 -1.382 -10.508 14.657 1.00 0.00 N ATOM 540 CA CYS A 35 -1.098 -11.540 15.669 1.00 0.00 C ATOM 541 C CYS A 35 -0.941 -12.938 15.033 1.00 0.00 C ATOM 542 O CYS A 35 -1.624 -13.242 14.055 1.00 0.00 O ATOM 543 CB CYS A 35 -2.231 -11.564 16.694 1.00 0.00 C ATOM 544 SG CYS A 35 -2.231 -13.006 17.813 1.00 0.00 S ATOM 0 H CYS A 35 -2.288 -10.053 14.773 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.155 -11.290 16.154 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.175 -10.657 17.296 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.182 -11.536 16.162 1.00 0.00 H new ATOM 549 N PRO A 36 -0.016 -13.797 15.550 1.00 0.00 N ATOM 550 CA PRO A 36 0.145 -15.180 15.039 1.00 0.00 C ATOM 551 C PRO A 36 -1.041 -16.113 15.417 1.00 0.00 C ATOM 552 O PRO A 36 -1.594 -16.789 14.543 1.00 0.00 O ATOM 553 CB PRO A 36 1.479 -15.638 15.684 1.00 0.00 C ATOM 554 CG PRO A 36 1.600 -14.822 16.938 1.00 0.00 C ATOM 555 CD PRO A 36 0.991 -13.476 16.612 1.00 0.00 C ATOM 0 HA PRO A 36 0.157 -15.221 13.950 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.465 -16.705 15.906 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.322 -15.463 15.016 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.076 -15.298 17.767 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.643 -14.718 17.238 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.522 -13.025 17.487 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.742 -12.772 16.254 1.00 0.00 H new ATOM 563 N ILE A 37 -1.442 -16.114 16.711 1.00 0.00 N ATOM 564 CA ILE A 37 -2.349 -17.130 17.271 1.00 0.00 C ATOM 565 C ILE A 37 -3.838 -16.884 16.919 1.00 0.00 C ATOM 566 O ILE A 37 -4.503 -17.802 16.423 1.00 0.00 O ATOM 567 CB ILE A 37 -2.155 -17.190 18.831 1.00 0.00 C ATOM 568 CG1 ILE A 37 -0.667 -17.507 19.185 1.00 0.00 C ATOM 569 CG2 ILE A 37 -3.106 -18.210 19.498 1.00 0.00 C ATOM 570 CD1 ILE A 37 -0.347 -17.489 20.670 1.00 0.00 C ATOM 0 H ILE A 37 -1.144 -15.412 17.388 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.088 -18.086 16.818 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.410 -16.208 19.228 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.415 -18.489 18.785 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.026 -16.783 18.681 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.936 -18.216 20.575 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.140 -17.930 19.296 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.914 -19.204 19.094 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.708 -17.720 20.818 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.562 -16.501 21.077 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.957 -18.233 21.183 1.00 0.00 H new ATOM 582 N CYS A 38 -4.370 -15.662 17.174 1.00 0.00 N ATOM 583 CA CYS A 38 -5.788 -15.349 16.877 1.00 0.00 C ATOM 584 C CYS A 38 -5.913 -14.366 15.691 1.00 0.00 C ATOM 585 O CYS A 38 -6.815 -14.510 14.855 1.00 0.00 O ATOM 586 CB CYS A 38 -6.508 -14.856 18.146 1.00 0.00 C ATOM 587 SG CYS A 38 -5.991 -13.239 18.786 1.00 0.00 S ATOM 0 H CYS A 38 -3.845 -14.887 17.579 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.289 -16.264 16.561 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.577 -14.816 17.939 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.363 -15.597 18.932 1.00 0.00 H new ATOM 592 N GLY A 39 -5.020 -13.359 15.622 1.00 0.00 N ATOM 593 CA GLY A 39 -4.702 -12.697 14.354 1.00 0.00 C ATOM 594 C GLY A 39 -5.464 -11.417 14.040 1.00 0.00 C ATOM 595 O GLY A 39 -5.835 -11.196 12.891 1.00 0.00 O ATOM 0 H GLY A 39 -4.512 -12.992 16.427 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.636 -12.469 14.348 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.881 -13.406 13.546 1.00 0.00 H new ATOM 599 N GLU A 40 -5.686 -10.569 15.042 1.00 0.00 N ATOM 600 CA GLU A 40 -6.155 -9.191 14.823 1.00 0.00 C ATOM 601 C GLU A 40 -4.996 -8.292 14.350 1.00 0.00 C ATOM 602 O GLU A 40 -3.815 -8.631 14.524 1.00 0.00 O ATOM 603 CB GLU A 40 -6.819 -8.614 16.093 1.00 0.00 C ATOM 604 CG GLU A 40 -5.944 -8.582 17.364 1.00 0.00 C ATOM 605 CD GLU A 40 -5.875 -9.923 18.110 1.00 0.00 C ATOM 606 OE1 GLU A 40 -6.793 -10.224 18.892 1.00 0.00 O ATOM 607 OE2 GLU A 40 -4.931 -10.696 17.894 1.00 0.00 O1- ATOM 0 H GLU A 40 -5.549 -10.809 16.024 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.912 -9.215 14.039 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.147 -7.597 15.877 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.714 -9.198 16.308 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.934 -8.278 17.089 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.333 -7.821 18.041 1.00 0.00 H new ATOM 614 N ARG A 41 -5.352 -7.162 13.737 1.00 0.00 N ATOM 615 CA ARG A 41 -4.388 -6.221 13.159 1.00 0.00 C ATOM 616 C ARG A 41 -3.912 -5.231 14.240 1.00 0.00 C ATOM 617 O ARG A 41 -4.679 -4.878 15.145 1.00 0.00 O ATOM 618 CB ARG A 41 -5.035 -5.445 11.975 1.00 0.00 C ATOM 619 CG ARG A 41 -4.017 -4.705 11.080 1.00 0.00 C ATOM 620 CD ARG A 41 -3.257 -5.667 10.148 1.00 0.00 C ATOM 621 NE ARG A 41 -4.155 -6.208 9.114 1.00 0.00 N ATOM 622 CZ ARG A 41 -3.800 -7.017 8.107 1.00 0.00 C ATOM 623 NH1 ARG A 41 -2.551 -7.456 7.978 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 -4.714 -7.391 7.226 1.00 0.00 N ATOM 0 H ARG A 41 -6.323 -6.871 13.626 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.531 -6.780 12.783 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.602 -6.145 11.361 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.747 -4.722 12.373 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.538 -3.957 10.482 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.304 -4.171 11.708 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.425 -5.143 9.677 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.830 -6.484 10.730 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.138 -5.942 9.170 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.840 -7.177 8.654 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.304 -8.071 7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.676 -7.063 7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.457 -8.007 6.455 1.00 0.00 H new ATOM 638 N PHE A 42 -2.641 -4.803 14.152 1.00 0.00 N ATOM 639 CA PHE A 42 -2.053 -3.799 15.072 1.00 0.00 C ATOM 640 C PHE A 42 -1.487 -2.588 14.294 1.00 0.00 C ATOM 641 O PHE A 42 -0.969 -2.754 13.175 1.00 0.00 O ATOM 642 CB PHE A 42 -0.960 -4.462 15.956 1.00 0.00 C ATOM 643 CG PHE A 42 -1.533 -5.564 16.837 1.00 0.00 C ATOM 644 CD1 PHE A 42 -2.149 -5.256 18.049 1.00 0.00 C ATOM 645 CD2 PHE A 42 -1.522 -6.891 16.420 1.00 0.00 C ATOM 646 CE1 PHE A 42 -2.714 -6.245 18.826 1.00 0.00 C ATOM 647 CE2 PHE A 42 -2.097 -7.873 17.189 1.00 0.00 C ATOM 648 CZ PHE A 42 -2.693 -7.553 18.390 1.00 0.00 C ATOM 0 H PHE A 42 -1.988 -5.139 13.444 1.00 0.00 H new ATOM 0 HA PHE A 42 -2.842 -3.423 15.723 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.179 -4.876 15.318 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.491 -3.704 16.583 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.184 -4.230 18.384 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.056 -7.152 15.481 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.171 -5.996 19.772 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.082 -8.899 16.852 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.145 -8.329 18.991 1.00 0.00 H new ATOM 658 N PRO A 43 -1.581 -1.344 14.883 1.00 0.00 N ATOM 659 CA PRO A 43 -1.068 -0.098 14.249 1.00 0.00 C ATOM 660 C PRO A 43 0.469 -0.001 14.270 1.00 0.00 C ATOM 661 O PRO A 43 1.042 0.778 13.506 1.00 0.00 O ATOM 662 CB PRO A 43 -1.714 1.022 15.117 1.00 0.00 C ATOM 663 CG PRO A 43 -1.845 0.394 16.469 1.00 0.00 C ATOM 664 CD PRO A 43 -2.218 -1.049 16.206 1.00 0.00 C ATOM 0 HA PRO A 43 -1.321 -0.040 13.190 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.089 1.914 15.149 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.683 1.326 14.721 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.911 0.463 17.027 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.609 0.896 17.063 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.842 -1.709 16.988 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.299 -1.183 16.169 1.00 0.00 H new ATOM 672 N SER A 44 1.114 -0.789 15.152 1.00 0.00 N ATOM 673 CA SER A 44 2.575 -0.780 15.331 1.00 0.00 C ATOM 674 C SER A 44 3.062 -2.082 15.979 1.00 0.00 C ATOM 675 O SER A 44 2.270 -2.848 16.555 1.00 0.00 O ATOM 676 CB SER A 44 3.011 0.441 16.179 1.00 0.00 C ATOM 677 OG SER A 44 2.291 0.515 17.401 1.00 0.00 O ATOM 0 H SER A 44 0.633 -1.451 15.761 1.00 0.00 H new ATOM 0 HA SER A 44 3.033 -0.702 14.345 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.079 0.376 16.389 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.854 1.356 15.608 1.00 0.00 H new ATOM 0 HG SER A 44 2.592 1.295 17.911 1.00 0.00 H new ATOM 683 N LEU A 45 4.382 -2.315 15.889 1.00 0.00 N ATOM 684 CA LEU A 45 5.044 -3.422 16.588 1.00 0.00 C ATOM 685 C LEU A 45 5.369 -2.958 18.016 1.00 0.00 C ATOM 686 O LEU A 45 6.483 -2.505 18.320 1.00 0.00 O ATOM 687 CB LEU A 45 6.320 -3.899 15.843 1.00 0.00 C ATOM 688 CG LEU A 45 7.042 -5.145 16.460 1.00 0.00 C ATOM 689 CD1 LEU A 45 6.096 -6.362 16.563 1.00 0.00 C ATOM 690 CD2 LEU A 45 8.321 -5.495 15.669 1.00 0.00 C ATOM 0 H LEU A 45 5.015 -1.742 15.331 1.00 0.00 H new ATOM 0 HA LEU A 45 4.376 -4.282 16.619 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.051 -4.131 14.813 1.00 0.00 H new ATOM 0 HB3 LEU A 45 7.029 -3.072 15.809 1.00 0.00 H new ATOM 0 HG LEU A 45 7.338 -4.880 17.475 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.634 -7.205 16.996 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.246 -6.110 17.197 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.739 -6.631 15.569 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.801 -6.364 16.120 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.059 -5.721 14.635 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.007 -4.648 15.693 1.00 0.00 H new ATOM 702 N LEU A 46 4.334 -2.988 18.850 1.00 0.00 N ATOM 703 CA LEU A 46 4.414 -2.631 20.264 1.00 0.00 C ATOM 704 C LEU A 46 3.196 -3.238 20.951 1.00 0.00 C ATOM 705 O LEU A 46 3.320 -4.053 21.861 1.00 0.00 O ATOM 706 CB LEU A 46 4.408 -1.080 20.425 1.00 0.00 C ATOM 707 CG LEU A 46 4.516 -0.544 21.885 1.00 0.00 C ATOM 708 CD1 LEU A 46 5.876 -0.917 22.514 1.00 0.00 C ATOM 709 CD2 LEU A 46 4.261 0.981 21.951 1.00 0.00 C ATOM 0 H LEU A 46 3.398 -3.266 18.557 1.00 0.00 H new ATOM 0 HA LEU A 46 5.335 -3.009 20.709 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.237 -0.671 19.847 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.490 -0.692 19.984 1.00 0.00 H new ATOM 0 HG LEU A 46 3.735 -1.027 22.472 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.924 -0.531 23.532 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.983 -2.002 22.532 1.00 0.00 H new ATOM 0 HD13 LEU A 46 6.682 -0.482 21.923 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.344 1.319 22.984 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.998 1.500 21.338 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.261 1.199 21.577 1.00 0.00 H new ATOM 721 N THR A 47 2.022 -2.877 20.410 1.00 0.00 N ATOM 722 CA THR A 47 0.723 -3.370 20.871 1.00 0.00 C ATOM 723 C THR A 47 0.584 -4.885 20.613 1.00 0.00 C ATOM 724 O THR A 47 -0.082 -5.582 21.380 1.00 0.00 O ATOM 725 CB THR A 47 -0.433 -2.574 20.178 1.00 0.00 C ATOM 726 OG1 THR A 47 -0.273 -2.630 18.749 1.00 0.00 O ATOM 727 CG2 THR A 47 -0.464 -1.094 20.622 1.00 0.00 C ATOM 0 H THR A 47 1.952 -2.225 19.629 1.00 0.00 H new ATOM 0 HA THR A 47 0.655 -3.211 21.947 1.00 0.00 H new ATOM 0 HB THR A 47 -1.373 -3.039 20.476 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.175 -1.721 18.395 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.281 -0.580 20.117 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.613 -1.041 21.700 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.481 -0.616 20.363 1.00 0.00 H new ATOM 735 N LEU A 48 1.226 -5.376 19.523 1.00 0.00 N ATOM 736 CA LEU A 48 1.332 -6.820 19.224 1.00 0.00 C ATOM 737 C LEU A 48 2.043 -7.557 20.381 1.00 0.00 C ATOM 738 O LEU A 48 1.597 -8.623 20.797 1.00 0.00 O ATOM 739 CB LEU A 48 2.054 -7.020 17.836 1.00 0.00 C ATOM 740 CG LEU A 48 2.321 -8.489 17.299 1.00 0.00 C ATOM 741 CD1 LEU A 48 3.593 -9.131 17.906 1.00 0.00 C ATOM 742 CD2 LEU A 48 1.095 -9.406 17.497 1.00 0.00 C ATOM 0 H LEU A 48 1.682 -4.781 18.831 1.00 0.00 H new ATOM 0 HA LEU A 48 0.337 -7.258 19.140 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.463 -6.499 17.082 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.017 -6.513 17.893 1.00 0.00 H new ATOM 0 HG LEU A 48 2.497 -8.386 16.228 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.723 -10.135 17.501 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.462 -8.523 17.655 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.490 -9.188 18.990 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.320 -10.402 17.116 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.856 -9.469 18.558 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.242 -8.995 16.957 1.00 0.00 H new ATOM 754 N THR A 49 3.135 -6.965 20.882 1.00 0.00 N ATOM 755 CA THR A 49 3.962 -7.550 21.955 1.00 0.00 C ATOM 756 C THR A 49 3.193 -7.588 23.299 1.00 0.00 C ATOM 757 O THR A 49 3.256 -8.579 24.042 1.00 0.00 O ATOM 758 CB THR A 49 5.290 -6.742 22.106 1.00 0.00 C ATOM 759 OG1 THR A 49 5.913 -6.610 20.821 1.00 0.00 O ATOM 760 CG2 THR A 49 6.274 -7.403 23.086 1.00 0.00 C ATOM 0 H THR A 49 3.475 -6.061 20.555 1.00 0.00 H new ATOM 0 HA THR A 49 4.201 -8.578 21.681 1.00 0.00 H new ATOM 0 HB THR A 49 5.034 -5.764 22.513 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.746 -6.102 20.912 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.180 -6.801 23.154 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.813 -7.476 24.071 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.528 -8.401 22.729 1.00 0.00 H new ATOM 768 N GLU A 50 2.468 -6.489 23.585 1.00 0.00 N ATOM 769 CA GLU A 50 1.612 -6.367 24.784 1.00 0.00 C ATOM 770 C GLU A 50 0.483 -7.416 24.757 1.00 0.00 C ATOM 771 O GLU A 50 0.142 -8.016 25.779 1.00 0.00 O ATOM 772 CB GLU A 50 1.013 -4.938 24.882 1.00 0.00 C ATOM 773 CG GLU A 50 2.031 -3.790 24.722 1.00 0.00 C ATOM 774 CD GLU A 50 3.222 -3.894 25.685 1.00 0.00 C ATOM 775 OE1 GLU A 50 3.111 -3.413 26.830 1.00 0.00 O ATOM 776 OE2 GLU A 50 4.268 -4.471 25.305 1.00 0.00 O1- ATOM 0 H GLU A 50 2.459 -5.660 22.991 1.00 0.00 H new ATOM 0 HA GLU A 50 2.231 -6.548 25.663 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.244 -4.830 24.117 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.519 -4.833 25.848 1.00 0.00 H new ATOM 0 HG2 GLU A 50 2.401 -3.783 23.697 1.00 0.00 H new ATOM 0 HG3 GLU A 50 1.524 -2.839 24.884 1.00 0.00 H new ATOM 783 N HIS A 51 -0.083 -7.620 23.561 1.00 0.00 N ATOM 784 CA HIS A 51 -1.151 -8.600 23.323 1.00 0.00 C ATOM 785 C HIS A 51 -0.626 -10.057 23.398 1.00 0.00 C ATOM 786 O HIS A 51 -1.329 -10.957 23.884 1.00 0.00 O ATOM 787 CB HIS A 51 -1.785 -8.303 21.948 1.00 0.00 C ATOM 788 CG HIS A 51 -2.732 -9.349 21.456 1.00 0.00 C ATOM 789 ND1 HIS A 51 -4.015 -9.503 21.918 1.00 0.00 N ATOM 790 CD2 HIS A 51 -2.536 -10.335 20.548 1.00 0.00 C ATOM 791 CE1 HIS A 51 -4.543 -10.554 21.288 1.00 0.00 C ATOM 792 NE2 HIS A 51 -3.679 -11.089 20.448 1.00 0.00 N ATOM 0 H HIS A 51 0.190 -7.105 22.724 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.904 -8.508 24.106 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.314 -7.352 22.005 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.988 -8.181 21.215 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -4.480 -8.921 22.615 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.626 -10.501 19.991 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.547 -10.919 21.446 1.00 0.00 H new ATOM 800 N LYS A 52 0.600 -10.257 22.892 1.00 0.00 N ATOM 801 CA LYS A 52 1.273 -11.569 22.842 1.00 0.00 C ATOM 802 C LYS A 52 1.389 -12.193 24.244 1.00 0.00 C ATOM 803 O LYS A 52 0.965 -13.330 24.467 1.00 0.00 O ATOM 804 CB LYS A 52 2.687 -11.402 22.214 1.00 0.00 C ATOM 805 CG LYS A 52 3.542 -12.691 22.182 1.00 0.00 C ATOM 806 CD LYS A 52 4.983 -12.451 21.679 1.00 0.00 C ATOM 807 CE LYS A 52 5.057 -11.949 20.225 1.00 0.00 C ATOM 808 NZ LYS A 52 6.465 -11.700 19.804 1.00 0.00 N1+ ATOM 0 H LYS A 52 1.163 -9.502 22.499 1.00 0.00 H new ATOM 0 HA LYS A 52 0.673 -12.240 22.227 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.575 -11.033 21.195 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.228 -10.638 22.772 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.580 -13.119 23.184 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.057 -13.426 21.539 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.469 -11.724 22.330 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.547 -13.380 21.762 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.602 -12.685 19.561 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.479 -11.030 20.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.479 -11.363 18.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.890 -10.980 20.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.010 -12.583 19.875 1.00 0.00 H new ATOM 822 N VAL A 53 1.925 -11.412 25.190 1.00 0.00 N ATOM 823 CA VAL A 53 2.212 -11.886 26.544 1.00 0.00 C ATOM 824 C VAL A 53 0.919 -12.097 27.363 1.00 0.00 C ATOM 825 O VAL A 53 0.888 -12.930 28.275 1.00 0.00 O ATOM 826 CB VAL A 53 3.190 -10.904 27.281 1.00 0.00 C ATOM 827 CG1 VAL A 53 4.531 -10.792 26.509 1.00 0.00 C ATOM 828 CG2 VAL A 53 2.551 -9.507 27.480 1.00 0.00 C ATOM 0 H VAL A 53 2.171 -10.434 25.036 1.00 0.00 H new ATOM 0 HA VAL A 53 2.701 -12.856 26.456 1.00 0.00 H new ATOM 0 HB VAL A 53 3.392 -11.315 28.270 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.197 -10.107 27.034 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.998 -11.775 26.446 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.342 -10.415 25.504 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.257 -8.854 27.993 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.301 -9.079 26.509 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.645 -9.603 28.078 1.00 0.00 H new ATOM 838 N THR A 54 -0.152 -11.358 27.016 1.00 0.00 N ATOM 839 CA THR A 54 -1.459 -11.470 27.687 1.00 0.00 C ATOM 840 C THR A 54 -2.351 -12.580 27.071 1.00 0.00 C ATOM 841 O THR A 54 -3.519 -12.711 27.467 1.00 0.00 O ATOM 842 CB THR A 54 -2.205 -10.091 27.662 1.00 0.00 C ATOM 843 OG1 THR A 54 -2.351 -9.631 26.308 1.00 0.00 O ATOM 844 CG2 THR A 54 -1.472 -9.007 28.485 1.00 0.00 C ATOM 0 H THR A 54 -0.135 -10.669 26.264 1.00 0.00 H new ATOM 0 HA THR A 54 -1.264 -11.756 28.721 1.00 0.00 H new ATOM 0 HB THR A 54 -3.183 -10.254 28.116 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.985 -10.301 25.694 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.030 -8.072 28.434 1.00 0.00 H new ATOM 0 HG22 THR A 54 -1.396 -9.328 29.524 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.472 -8.855 28.078 1.00 0.00 H new ATOM 852 N HIS A 55 -1.809 -13.367 26.105 1.00 0.00 N ATOM 853 CA HIS A 55 -2.535 -14.513 25.503 1.00 0.00 C ATOM 854 C HIS A 55 -2.862 -15.598 26.566 1.00 0.00 C ATOM 855 O HIS A 55 -1.927 -16.263 27.056 1.00 0.00 O ATOM 856 CB HIS A 55 -1.744 -15.126 24.289 1.00 0.00 C ATOM 857 CG HIS A 55 -2.473 -15.014 22.968 1.00 0.00 C ATOM 858 ND1 HIS A 55 -3.617 -15.717 22.665 1.00 0.00 N ATOM 859 CD2 HIS A 55 -2.238 -14.220 21.894 1.00 0.00 C ATOM 860 CE1 HIS A 55 -4.029 -15.338 21.450 1.00 0.00 C ATOM 861 NE2 HIS A 55 -3.236 -14.421 20.933 1.00 0.00 N ATOM 862 OXT HIS A 55 -4.056 -15.777 26.900 1.00 0.00 O ATOM 0 H HIS A 55 -0.872 -13.227 25.728 1.00 0.00 H new ATOM 0 HA HIS A 55 -3.480 -14.131 25.118 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -0.780 -14.625 24.205 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -1.540 -16.177 24.493 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.072 -16.407 23.263 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -1.407 -13.537 21.795 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -4.903 -15.734 20.954 1.00 0.00 H new TER 870 HIS A 55 HETATM 871 ZN ZN A 101 4.356 9.639 5.448 1.00 0.00 ZN HETATM 872 ZN ZN A 102 -3.791 -12.953 19.573 1.00 0.00 ZN