USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=14 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 Set 1.1: A 44 SER OG : rot 180:sc= 0.569 USER MOD Set 1.2: A 47 THR OG1 : rot -84:sc= -0.127 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -128:sc= 0.0919 (180deg=-0.0135) USER MOD Single : A 3 SER OG : rot 180:sc= -0.353 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.312 X(o=-0.31,f=0) USER MOD Single : A 10 SER OG : rot -21:sc= 1.23 USER MOD Single : A 12 THR OG1 : rot -87:sc= -0.823 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.107 K(o=0.11,f=-1.9) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 25 THR OG1 : rot -77:sc= 1.24 USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.038 (180deg=-0.332) USER MOD Single : A 32 HIS : no HE2:sc= -0.116 K(o=-0.12,f=-1.3) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -163:sc= -0.119 (180deg=-0.582) USER MOD Single : A 49 THR OG1 : rot 138:sc= 0.218 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -79:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.791 25.938 -0.734 1.00 0.00 N ATOM 2 CA MET A 1 -5.145 25.310 0.443 1.00 0.00 C ATOM 3 C MET A 1 -4.272 24.119 0.000 1.00 0.00 C ATOM 4 O MET A 1 -4.020 23.936 -1.197 1.00 0.00 O ATOM 5 CB MET A 1 -6.226 24.877 1.485 1.00 0.00 C ATOM 6 CG MET A 1 -7.002 26.041 2.128 1.00 0.00 C ATOM 7 SD MET A 1 -8.182 25.485 3.383 1.00 0.00 S ATOM 8 CE MET A 1 -8.865 27.033 3.961 1.00 0.00 C ATOM 0 H1 MET A 1 -5.604 26.961 -0.728 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.406 25.521 -1.605 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.817 25.773 -0.696 1.00 0.00 H new ATOM 0 HA MET A 1 -4.492 26.038 0.925 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.937 24.211 0.996 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.741 24.302 2.274 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.296 26.736 2.582 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.535 26.590 1.352 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.606 26.837 4.736 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.067 27.653 4.370 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.340 27.554 3.130 1.00 0.00 H new ATOM 20 N GLY A 2 -3.771 23.353 0.981 1.00 0.00 N ATOM 21 CA GLY A 2 -2.952 22.176 0.718 1.00 0.00 C ATOM 22 C GLY A 2 -2.176 21.797 1.964 1.00 0.00 C ATOM 23 O GLY A 2 -0.985 22.076 2.076 1.00 0.00 O ATOM 0 H GLY A 2 -3.925 23.537 1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.584 21.345 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.263 22.378 -0.102 1.00 0.00 H new ATOM 27 N SER A 3 -2.889 21.222 2.936 1.00 0.00 N ATOM 28 CA SER A 3 -2.326 20.801 4.213 1.00 0.00 C ATOM 29 C SER A 3 -3.246 19.728 4.805 1.00 0.00 C ATOM 30 O SER A 3 -4.337 20.044 5.295 1.00 0.00 O ATOM 31 CB SER A 3 -2.166 22.011 5.182 1.00 0.00 C ATOM 32 OG SER A 3 -1.550 21.635 6.414 1.00 0.00 O ATOM 0 H SER A 3 -3.888 21.035 2.853 1.00 0.00 H new ATOM 0 HA SER A 3 -1.328 20.389 4.064 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.568 22.784 4.700 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.145 22.445 5.384 1.00 0.00 H new ATOM 0 HG SER A 3 -1.467 22.422 6.992 1.00 0.00 H new ATOM 38 N HIS A 4 -2.824 18.462 4.750 1.00 0.00 N ATOM 39 CA HIS A 4 -3.519 17.316 5.360 1.00 0.00 C ATOM 40 C HIS A 4 -2.428 16.411 5.958 1.00 0.00 C ATOM 41 O HIS A 4 -1.330 16.353 5.406 1.00 0.00 O ATOM 42 CB HIS A 4 -4.332 16.552 4.276 1.00 0.00 C ATOM 43 CG HIS A 4 -5.050 15.328 4.789 1.00 0.00 C ATOM 44 ND1 HIS A 4 -4.433 14.102 4.933 1.00 0.00 N ATOM 45 CD2 HIS A 4 -6.333 15.143 5.183 1.00 0.00 C ATOM 46 CE1 HIS A 4 -5.300 13.225 5.389 1.00 0.00 C ATOM 47 NE2 HIS A 4 -6.457 13.830 5.554 1.00 0.00 N ATOM 0 H HIS A 4 -1.966 18.194 4.268 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.221 17.637 6.130 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.063 17.232 3.840 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.656 16.254 3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.112 15.891 5.201 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.097 12.184 5.594 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.310 13.392 5.902 1.00 0.00 H new ATOM 56 N LYS A 5 -2.714 15.661 7.026 1.00 0.00 N ATOM 57 CA LYS A 5 -1.663 14.939 7.760 1.00 0.00 C ATOM 58 C LYS A 5 -1.434 13.541 7.176 1.00 0.00 C ATOM 59 O LYS A 5 -2.376 12.809 6.864 1.00 0.00 O ATOM 60 CB LYS A 5 -1.993 14.852 9.280 1.00 0.00 C ATOM 61 CG LYS A 5 -1.537 16.085 10.083 1.00 0.00 C ATOM 62 CD LYS A 5 -1.908 16.015 11.582 1.00 0.00 C ATOM 63 CE LYS A 5 -1.433 17.255 12.363 1.00 0.00 C ATOM 64 NZ LYS A 5 -1.827 17.199 13.796 1.00 0.00 N1+ ATOM 0 H LYS A 5 -3.654 15.536 7.401 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.739 15.507 7.646 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.069 14.727 9.403 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.519 13.963 9.696 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.456 16.191 9.989 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.984 16.978 9.647 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.989 15.918 11.682 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.466 15.121 12.022 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.349 17.336 12.289 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.852 18.152 11.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.487 18.053 14.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.863 17.148 13.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.407 16.357 14.239 1.00 0.00 H new ATOM 78 N CYS A 6 -0.155 13.215 7.003 1.00 0.00 N ATOM 79 CA CYS A 6 0.314 11.854 6.760 1.00 0.00 C ATOM 80 C CYS A 6 0.561 11.225 8.135 1.00 0.00 C ATOM 81 O CYS A 6 1.539 11.584 8.786 1.00 0.00 O ATOM 82 CB CYS A 6 1.613 11.867 5.928 1.00 0.00 C ATOM 83 SG CYS A 6 2.365 10.224 5.741 1.00 0.00 S ATOM 0 H CYS A 6 0.598 13.903 7.028 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.422 11.282 6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.399 12.275 4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.332 12.536 6.401 1.00 0.00 H new ATOM 88 N ASN A 7 -0.353 10.336 8.569 1.00 0.00 N ATOM 89 CA ASN A 7 -0.392 9.775 9.950 1.00 0.00 C ATOM 90 C ASN A 7 0.977 9.269 10.451 1.00 0.00 C ATOM 91 O ASN A 7 1.378 9.562 11.591 1.00 0.00 O ATOM 92 CB ASN A 7 -1.442 8.634 10.020 1.00 0.00 C ATOM 93 CG ASN A 7 -1.646 8.054 11.438 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.896 6.862 11.597 1.00 0.00 O ATOM 95 ND2 ASN A 7 -1.598 8.901 12.473 1.00 0.00 N ATOM 0 H ASN A 7 -1.097 9.978 7.970 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.674 10.593 10.613 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.397 9.009 9.651 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.135 7.830 9.350 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.771 8.561 13.419 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.388 9.887 12.316 1.00 0.00 H new ATOM 102 N VAL A 8 1.686 8.551 9.569 1.00 0.00 N ATOM 103 CA VAL A 8 3.016 7.965 9.851 1.00 0.00 C ATOM 104 C VAL A 8 4.044 9.053 10.245 1.00 0.00 C ATOM 105 O VAL A 8 4.779 8.914 11.226 1.00 0.00 O ATOM 106 CB VAL A 8 3.561 7.192 8.590 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.892 6.464 8.896 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.501 6.219 8.029 1.00 0.00 C ATOM 0 H VAL A 8 1.353 8.355 8.625 1.00 0.00 H new ATOM 0 HA VAL A 8 2.890 7.275 10.685 1.00 0.00 H new ATOM 0 HB VAL A 8 3.770 7.933 7.819 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.235 5.943 8.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.643 7.192 9.203 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.736 5.743 9.699 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.906 5.701 7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.235 5.490 8.795 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.613 6.778 7.736 1.00 0.00 H new ATOM 118 N CYS A 9 4.043 10.137 9.467 1.00 0.00 N ATOM 119 CA CYS A 9 5.039 11.226 9.568 1.00 0.00 C ATOM 120 C CYS A 9 4.649 12.310 10.592 1.00 0.00 C ATOM 121 O CYS A 9 5.521 12.938 11.186 1.00 0.00 O ATOM 122 CB CYS A 9 5.195 11.886 8.197 1.00 0.00 C ATOM 123 SG CYS A 9 5.973 10.814 6.961 1.00 0.00 S ATOM 0 H CYS A 9 3.346 10.293 8.738 1.00 0.00 H new ATOM 0 HA CYS A 9 5.971 10.775 9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.213 12.190 7.835 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.790 12.793 8.305 1.00 0.00 H new ATOM 128 N SER A 10 3.328 12.526 10.723 1.00 0.00 N ATOM 129 CA SER A 10 2.672 13.653 11.459 1.00 0.00 C ATOM 130 C SER A 10 2.944 15.031 10.792 1.00 0.00 C ATOM 131 O SER A 10 2.714 16.087 11.393 1.00 0.00 O ATOM 132 CB SER A 10 2.998 13.663 12.991 1.00 0.00 C ATOM 133 OG SER A 10 4.332 14.068 13.280 1.00 0.00 O ATOM 0 H SER A 10 2.644 11.896 10.303 1.00 0.00 H new ATOM 0 HA SER A 10 1.600 13.470 11.384 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.304 14.333 13.499 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.832 12.665 13.397 1.00 0.00 H new ATOM 0 HG SER A 10 4.892 13.942 12.485 1.00 0.00 H new ATOM 139 N ARG A 11 3.410 14.993 9.522 1.00 0.00 N ATOM 140 CA ARG A 11 3.704 16.195 8.698 1.00 0.00 C ATOM 141 C ARG A 11 2.756 16.270 7.483 1.00 0.00 C ATOM 142 O ARG A 11 1.870 15.421 7.317 1.00 0.00 O ATOM 143 CB ARG A 11 5.196 16.164 8.245 1.00 0.00 C ATOM 144 CG ARG A 11 6.219 16.204 9.405 1.00 0.00 C ATOM 145 CD ARG A 11 6.110 17.493 10.239 1.00 0.00 C ATOM 146 NE ARG A 11 7.065 17.498 11.363 1.00 0.00 N ATOM 147 CZ ARG A 11 7.111 18.419 12.340 1.00 0.00 C ATOM 148 NH1 ARG A 11 6.311 19.475 12.317 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 7.980 18.287 13.327 1.00 0.00 N ATOM 0 H ARG A 11 3.596 14.118 9.032 1.00 0.00 H new ATOM 0 HA ARG A 11 3.538 17.089 9.299 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.366 15.261 7.658 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.380 17.012 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.064 15.341 10.053 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.227 16.121 9.000 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.295 18.357 9.600 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.095 17.593 10.623 1.00 0.00 H new ATOM 0 HE ARG A 11 7.746 16.740 11.402 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.649 19.597 11.551 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.357 20.166 13.066 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.613 17.488 13.345 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.017 18.985 14.070 1.00 0.00 H new ATOM 163 N THR A 12 2.970 17.287 6.623 1.00 0.00 N ATOM 164 CA THR A 12 2.131 17.548 5.446 1.00 0.00 C ATOM 165 C THR A 12 2.956 18.162 4.299 1.00 0.00 C ATOM 166 O THR A 12 4.084 18.633 4.498 1.00 0.00 O ATOM 167 CB THR A 12 0.926 18.494 5.793 1.00 0.00 C ATOM 168 OG1 THR A 12 0.114 18.717 4.623 1.00 0.00 O ATOM 169 CG2 THR A 12 1.379 19.853 6.364 1.00 0.00 C ATOM 0 H THR A 12 3.736 17.952 6.731 1.00 0.00 H new ATOM 0 HA THR A 12 1.734 16.586 5.121 1.00 0.00 H new ATOM 0 HB THR A 12 0.346 17.988 6.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.473 19.475 4.116 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.504 20.465 6.585 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.949 19.691 7.279 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.004 20.365 5.632 1.00 0.00 H new ATOM 177 N PHE A 13 2.365 18.126 3.095 1.00 0.00 N ATOM 178 CA PHE A 13 2.893 18.769 1.872 1.00 0.00 C ATOM 179 C PHE A 13 2.044 20.000 1.523 1.00 0.00 C ATOM 180 O PHE A 13 0.849 20.028 1.833 1.00 0.00 O ATOM 181 CB PHE A 13 2.906 17.739 0.701 1.00 0.00 C ATOM 182 CG PHE A 13 4.182 16.895 0.659 1.00 0.00 C ATOM 183 CD1 PHE A 13 4.446 15.954 1.653 1.00 0.00 C ATOM 184 CD2 PHE A 13 5.133 17.076 -0.348 1.00 0.00 C ATOM 185 CE1 PHE A 13 5.614 15.214 1.634 1.00 0.00 C ATOM 186 CE2 PHE A 13 6.301 16.336 -0.363 1.00 0.00 C ATOM 187 CZ PHE A 13 6.540 15.402 0.626 1.00 0.00 C ATOM 0 H PHE A 13 1.484 17.637 2.936 1.00 0.00 H new ATOM 0 HA PHE A 13 3.917 19.102 2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.044 17.079 0.796 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.798 18.271 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.730 15.801 2.447 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.954 17.804 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.803 14.487 2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.027 16.488 -1.148 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.449 14.820 0.611 1.00 0.00 H new ATOM 197 N PHE A 14 2.695 21.013 0.897 1.00 0.00 N ATOM 198 CA PHE A 14 2.053 22.261 0.409 1.00 0.00 C ATOM 199 C PHE A 14 0.844 22.002 -0.532 1.00 0.00 C ATOM 200 O PHE A 14 -0.047 22.852 -0.660 1.00 0.00 O ATOM 201 CB PHE A 14 3.124 23.152 -0.293 1.00 0.00 C ATOM 202 CG PHE A 14 2.638 24.547 -0.715 1.00 0.00 C ATOM 203 CD1 PHE A 14 2.501 25.566 0.229 1.00 0.00 C ATOM 204 CD2 PHE A 14 2.317 24.834 -2.042 1.00 0.00 C ATOM 205 CE1 PHE A 14 2.057 26.823 -0.139 1.00 0.00 C ATOM 206 CE2 PHE A 14 1.872 26.091 -2.407 1.00 0.00 C ATOM 207 CZ PHE A 14 1.745 27.086 -1.455 1.00 0.00 C ATOM 0 H PHE A 14 3.698 20.985 0.714 1.00 0.00 H new ATOM 0 HA PHE A 14 1.647 22.781 1.277 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.974 23.269 0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.487 22.628 -1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.745 25.370 1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.417 24.065 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.955 27.599 0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.623 26.296 -3.438 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.401 28.069 -1.743 1.00 0.00 H new ATOM 217 N SER A 15 0.846 20.843 -1.195 1.00 0.00 N ATOM 218 CA SER A 15 -0.295 20.355 -1.977 1.00 0.00 C ATOM 219 C SER A 15 -0.893 19.147 -1.243 1.00 0.00 C ATOM 220 O SER A 15 -0.148 18.277 -0.771 1.00 0.00 O ATOM 221 CB SER A 15 0.166 19.953 -3.401 1.00 0.00 C ATOM 222 OG SER A 15 0.926 20.983 -4.003 1.00 0.00 O ATOM 0 H SER A 15 1.646 20.211 -1.205 1.00 0.00 H new ATOM 0 HA SER A 15 -1.047 21.138 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.761 19.041 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.704 19.731 -4.019 1.00 0.00 H new ATOM 0 HG SER A 15 1.205 20.702 -4.899 1.00 0.00 H new ATOM 228 N GLU A 16 -2.232 19.106 -1.155 1.00 0.00 N ATOM 229 CA GLU A 16 -2.973 17.952 -0.596 1.00 0.00 C ATOM 230 C GLU A 16 -2.749 16.712 -1.482 1.00 0.00 C ATOM 231 O GLU A 16 -2.617 15.600 -0.978 1.00 0.00 O ATOM 232 CB GLU A 16 -4.506 18.259 -0.445 1.00 0.00 C ATOM 233 CG GLU A 16 -5.312 18.435 -1.763 1.00 0.00 C ATOM 234 CD GLU A 16 -4.909 19.680 -2.573 1.00 0.00 C ATOM 235 OE1 GLU A 16 -5.414 20.777 -2.282 1.00 0.00 O ATOM 236 OE2 GLU A 16 -4.065 19.572 -3.491 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.835 19.867 -1.467 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.587 17.754 0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.961 17.451 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.615 19.169 0.146 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.175 17.549 -2.383 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.374 18.496 -1.524 1.00 0.00 H new ATOM 243 N ASN A 17 -2.663 16.952 -2.809 1.00 0.00 N ATOM 244 CA ASN A 17 -2.404 15.914 -3.826 1.00 0.00 C ATOM 245 C ASN A 17 -0.938 15.447 -3.783 1.00 0.00 C ATOM 246 O ASN A 17 -0.626 14.314 -4.159 1.00 0.00 O ATOM 247 CB ASN A 17 -2.741 16.467 -5.235 1.00 0.00 C ATOM 248 CG ASN A 17 -4.218 16.819 -5.412 1.00 0.00 C ATOM 249 OD1 ASN A 17 -5.088 16.200 -4.804 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.516 17.800 -6.253 1.00 0.00 N ATOM 0 H ASN A 17 -2.773 17.885 -3.207 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.039 15.055 -3.608 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.138 17.356 -5.422 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.459 15.727 -5.984 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.490 18.059 -6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.771 18.295 -6.743 1.00 0.00 H new ATOM 257 N GLY A 18 -0.053 16.357 -3.341 1.00 0.00 N ATOM 258 CA GLY A 18 1.365 16.054 -3.130 1.00 0.00 C ATOM 259 C GLY A 18 1.552 15.150 -1.920 1.00 0.00 C ATOM 260 O GLY A 18 2.413 14.273 -1.914 1.00 0.00 O ATOM 0 H GLY A 18 -0.304 17.321 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.774 15.570 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.922 16.980 -2.987 1.00 0.00 H new ATOM 264 N LEU A 19 0.702 15.376 -0.900 1.00 0.00 N ATOM 265 CA LEU A 19 0.659 14.578 0.335 1.00 0.00 C ATOM 266 C LEU A 19 0.106 13.166 0.046 1.00 0.00 C ATOM 267 O LEU A 19 0.637 12.170 0.547 1.00 0.00 O ATOM 268 CB LEU A 19 -0.194 15.351 1.390 1.00 0.00 C ATOM 269 CG LEU A 19 -0.231 14.816 2.874 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.209 13.624 3.081 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.190 14.468 3.374 1.00 0.00 C ATOM 0 H LEU A 19 0.016 16.131 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 19 1.662 14.437 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.168 16.379 1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.221 15.384 1.025 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.624 15.632 3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.182 13.308 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.221 13.934 2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.910 12.793 2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.135 14.102 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.622 13.697 2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.816 15.360 3.340 1.00 0.00 H new ATOM 283 N ARG A 20 -0.988 13.111 -0.722 1.00 0.00 N ATOM 284 CA ARG A 20 -1.605 11.841 -1.180 1.00 0.00 C ATOM 285 C ARG A 20 -0.626 10.997 -2.025 1.00 0.00 C ATOM 286 O ARG A 20 -0.524 9.777 -1.837 1.00 0.00 O ATOM 287 CB ARG A 20 -2.914 12.111 -1.958 1.00 0.00 C ATOM 288 CG ARG A 20 -4.028 12.739 -1.087 1.00 0.00 C ATOM 289 CD ARG A 20 -5.421 12.570 -1.687 1.00 0.00 C ATOM 290 NE ARG A 20 -5.559 13.215 -3.003 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.692 13.260 -3.719 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.824 12.780 -3.236 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -6.689 13.810 -4.918 1.00 0.00 N ATOM 0 H ARG A 20 -1.479 13.943 -1.049 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.849 11.261 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.700 12.775 -2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.277 11.174 -2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.007 12.284 -0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.822 13.801 -0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.643 11.507 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.159 12.989 -1.003 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.732 13.661 -3.400 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.846 12.366 -2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.676 12.823 -3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.826 14.200 -5.298 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.549 13.846 -5.465 1.00 0.00 H new ATOM 307 N GLU A 21 0.094 11.672 -2.945 1.00 0.00 N ATOM 308 CA GLU A 21 1.180 11.060 -3.744 1.00 0.00 C ATOM 309 C GLU A 21 2.270 10.496 -2.806 1.00 0.00 C ATOM 310 O GLU A 21 2.762 9.382 -2.992 1.00 0.00 O ATOM 311 CB GLU A 21 1.807 12.108 -4.710 1.00 0.00 C ATOM 312 CG GLU A 21 2.988 11.576 -5.560 1.00 0.00 C ATOM 313 CD GLU A 21 3.743 12.678 -6.325 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.428 13.500 -5.680 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 3.649 12.744 -7.569 1.00 0.00 O ATOM 0 H GLU A 21 -0.060 12.658 -3.156 1.00 0.00 H new ATOM 0 HA GLU A 21 0.758 10.248 -4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.030 12.475 -5.381 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.152 12.961 -4.125 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.688 11.054 -4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.610 10.844 -6.274 1.00 0.00 H new ATOM 322 N HIS A 22 2.599 11.296 -1.777 1.00 0.00 N ATOM 323 CA HIS A 22 3.617 10.974 -0.769 1.00 0.00 C ATOM 324 C HIS A 22 3.210 9.741 0.078 1.00 0.00 C ATOM 325 O HIS A 22 4.068 8.959 0.468 1.00 0.00 O ATOM 326 CB HIS A 22 3.859 12.226 0.131 1.00 0.00 C ATOM 327 CG HIS A 22 4.521 11.946 1.450 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.865 11.779 1.611 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.966 11.735 2.668 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.082 11.464 2.891 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.955 11.417 3.580 1.00 0.00 N ATOM 0 H HIS A 22 2.155 12.201 -1.622 1.00 0.00 H new ATOM 0 HA HIS A 22 4.546 10.712 -1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.472 12.938 -0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.900 12.710 0.319 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.576 11.877 0.886 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.912 11.805 2.892 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.058 11.271 3.311 1.00 0.00 H new ATOM 339 N LEU A 23 1.904 9.597 0.379 1.00 0.00 N ATOM 340 CA LEU A 23 1.384 8.508 1.243 1.00 0.00 C ATOM 341 C LEU A 23 1.674 7.094 0.668 1.00 0.00 C ATOM 342 O LEU A 23 1.778 6.110 1.411 1.00 0.00 O ATOM 343 CB LEU A 23 -0.136 8.698 1.479 1.00 0.00 C ATOM 344 CG LEU A 23 -0.719 7.881 2.673 1.00 0.00 C ATOM 345 CD1 LEU A 23 -0.132 8.372 4.020 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.270 7.907 2.685 1.00 0.00 C ATOM 0 H LEU A 23 1.180 10.227 0.034 1.00 0.00 H new ATOM 0 HA LEU A 23 1.912 8.572 2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.333 9.756 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.669 8.417 0.570 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.419 6.842 2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.555 7.786 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.951 8.252 4.010 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.379 9.424 4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.637 7.327 3.532 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.616 8.937 2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.648 7.476 1.758 1.00 0.00 H new ATOM 358 N GLN A 24 1.840 7.039 -0.666 1.00 0.00 N ATOM 359 CA GLN A 24 2.147 5.811 -1.423 1.00 0.00 C ATOM 360 C GLN A 24 3.480 5.152 -0.994 1.00 0.00 C ATOM 361 O GLN A 24 3.647 3.945 -1.167 1.00 0.00 O ATOM 362 CB GLN A 24 2.155 6.137 -2.936 1.00 0.00 C ATOM 363 CG GLN A 24 0.795 6.624 -3.476 1.00 0.00 C ATOM 364 CD GLN A 24 0.803 6.982 -4.965 1.00 0.00 C ATOM 365 OE1 GLN A 24 1.811 7.435 -5.513 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.310 6.756 -5.645 1.00 0.00 N ATOM 0 H GLN A 24 1.763 7.864 -1.261 1.00 0.00 H new ATOM 0 HA GLN A 24 1.369 5.081 -1.202 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.907 6.902 -3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.457 5.247 -3.488 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.049 5.848 -3.304 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.482 7.498 -2.905 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.131 6.381 -5.170 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.347 6.957 -6.644 1.00 0.00 H new ATOM 375 N THR A 25 4.389 5.945 -0.383 1.00 0.00 N ATOM 376 CA THR A 25 5.718 5.473 0.057 1.00 0.00 C ATOM 377 C THR A 25 5.605 4.549 1.293 1.00 0.00 C ATOM 378 O THR A 25 6.543 3.821 1.620 1.00 0.00 O ATOM 379 CB THR A 25 6.647 6.679 0.409 1.00 0.00 C ATOM 380 OG1 THR A 25 6.087 7.429 1.504 1.00 0.00 O ATOM 381 CG2 THR A 25 6.876 7.616 -0.790 1.00 0.00 C ATOM 0 H THR A 25 4.220 6.931 -0.182 1.00 0.00 H new ATOM 0 HA THR A 25 6.149 4.910 -0.771 1.00 0.00 H new ATOM 0 HB THR A 25 7.614 6.264 0.692 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.347 7.982 1.177 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.528 8.437 -0.491 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.343 7.059 -1.603 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.920 8.017 -1.127 1.00 0.00 H new ATOM 389 N HIS A 26 4.440 4.602 1.976 1.00 0.00 N ATOM 390 CA HIS A 26 4.199 3.863 3.236 1.00 0.00 C ATOM 391 C HIS A 26 3.300 2.632 3.014 1.00 0.00 C ATOM 392 O HIS A 26 2.895 1.982 3.987 1.00 0.00 O ATOM 393 CB HIS A 26 3.533 4.797 4.282 1.00 0.00 C ATOM 394 CG HIS A 26 4.301 6.051 4.575 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.387 6.102 5.407 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.084 7.322 4.166 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.790 7.370 5.473 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.025 8.164 4.744 1.00 0.00 N ATOM 0 H HIS A 26 3.641 5.157 1.670 1.00 0.00 H new ATOM 0 HA HIS A 26 5.167 3.520 3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.539 5.069 3.926 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.398 4.243 5.211 1.00 0.00 H new ATOM 0 HD1 HIS A 26 5.812 5.310 5.890 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.299 7.634 3.493 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.637 7.708 6.051 1.00 0.00 H new ATOM 406 N ARG A 27 2.988 2.313 1.741 1.00 0.00 N ATOM 407 CA ARG A 27 2.082 1.187 1.404 1.00 0.00 C ATOM 408 C ARG A 27 2.734 -0.194 1.640 1.00 0.00 C ATOM 409 O ARG A 27 2.019 -1.188 1.829 1.00 0.00 O ATOM 410 CB ARG A 27 1.562 1.304 -0.056 1.00 0.00 C ATOM 411 CG ARG A 27 0.548 2.455 -0.283 1.00 0.00 C ATOM 412 CD ARG A 27 -0.108 2.410 -1.679 1.00 0.00 C ATOM 413 NE ARG A 27 -0.788 1.118 -1.922 1.00 0.00 N ATOM 414 CZ ARG A 27 -1.767 0.897 -2.813 1.00 0.00 C ATOM 415 NH1 ARG A 27 -2.262 1.883 -3.540 1.00 0.00 N1+ ATOM 416 NH2 ARG A 27 -2.258 -0.320 -2.957 1.00 0.00 N ATOM 0 H ARG A 27 3.347 2.815 0.929 1.00 0.00 H new ATOM 0 HA ARG A 27 1.233 1.260 2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.413 1.449 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.093 0.362 -0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.229 2.404 0.480 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.057 3.411 -0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.828 3.223 -1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.652 2.571 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.485 0.322 -1.361 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.900 2.830 -3.429 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.006 1.697 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.893 -1.087 -2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.002 -0.493 -3.633 1.00 0.00 H new ATOM 430 N GLY A 28 4.081 -0.259 1.617 1.00 0.00 N ATOM 431 CA GLY A 28 4.795 -1.514 1.875 1.00 0.00 C ATOM 432 C GLY A 28 6.240 -1.510 1.383 1.00 0.00 C ATOM 433 O GLY A 28 6.791 -0.437 1.098 1.00 0.00 O ATOM 0 H GLY A 28 4.687 0.539 1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.786 -1.713 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.259 -2.332 1.394 1.00 0.00 H new ATOM 437 N PRO A 29 6.893 -2.720 1.276 1.00 0.00 N ATOM 438 CA PRO A 29 8.303 -2.845 0.820 1.00 0.00 C ATOM 439 C PRO A 29 8.446 -2.594 -0.702 1.00 0.00 C ATOM 440 O PRO A 29 7.523 -2.903 -1.472 1.00 0.00 O ATOM 441 CB PRO A 29 8.658 -4.307 1.205 1.00 0.00 C ATOM 442 CG PRO A 29 7.356 -5.045 1.125 1.00 0.00 C ATOM 443 CD PRO A 29 6.299 -4.057 1.587 1.00 0.00 C ATOM 0 HA PRO A 29 8.967 -2.109 1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.396 -4.729 0.522 1.00 0.00 H new ATOM 0 HB3 PRO A 29 9.084 -4.361 2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.159 -5.383 0.108 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.368 -5.932 1.759 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.356 -4.207 1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.091 -4.164 2.652 1.00 0.00 H new ATOM 451 N ALA A 30 9.619 -2.078 -1.119 1.00 0.00 N ATOM 452 CA ALA A 30 9.882 -1.667 -2.513 1.00 0.00 C ATOM 453 C ALA A 30 11.343 -1.195 -2.664 1.00 0.00 C ATOM 454 O ALA A 30 11.614 -0.019 -2.948 1.00 0.00 O ATOM 455 CB ALA A 30 8.888 -0.581 -2.986 1.00 0.00 C ATOM 0 H ALA A 30 10.414 -1.934 -0.496 1.00 0.00 H new ATOM 0 HA ALA A 30 9.732 -2.535 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.114 -0.305 -4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.871 -0.969 -2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.978 0.297 -2.347 1.00 0.00 H new ATOM 461 N LYS A 31 12.294 -2.125 -2.462 1.00 0.00 N ATOM 462 CA LYS A 31 13.750 -1.841 -2.559 1.00 0.00 C ATOM 463 C LYS A 31 14.246 -1.758 -4.012 1.00 0.00 C ATOM 464 O LYS A 31 15.443 -1.529 -4.219 1.00 0.00 O ATOM 465 CB LYS A 31 14.576 -2.895 -1.776 1.00 0.00 C ATOM 466 CG LYS A 31 14.321 -2.892 -0.261 1.00 0.00 C ATOM 467 CD LYS A 31 15.196 -3.906 0.503 1.00 0.00 C ATOM 468 CE LYS A 31 14.817 -3.992 1.988 1.00 0.00 C ATOM 469 NZ LYS A 31 13.397 -4.396 2.179 1.00 0.00 N1+ ATOM 0 H LYS A 31 12.082 -3.095 -2.227 1.00 0.00 H new ATOM 0 HA LYS A 31 13.899 -0.860 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 31 14.348 -3.885 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.636 -2.717 -1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 31 14.508 -1.892 0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 31 13.270 -3.115 -0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.093 -4.890 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 31 16.244 -3.620 0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 31 15.468 -4.709 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.986 -3.025 2.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.253 -4.703 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.776 -3.588 1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.169 -5.180 1.534 1.00 0.00 H new ATOM 483 N HIS A 32 13.316 -1.918 -4.995 1.00 0.00 N ATOM 484 CA HIS A 32 13.565 -1.731 -6.448 1.00 0.00 C ATOM 485 C HIS A 32 14.891 -2.378 -6.917 1.00 0.00 C ATOM 486 O HIS A 32 15.921 -1.696 -7.062 1.00 0.00 O ATOM 487 CB HIS A 32 13.437 -0.225 -6.876 1.00 0.00 C ATOM 488 CG HIS A 32 14.224 0.780 -6.057 1.00 0.00 C ATOM 489 ND1 HIS A 32 13.771 1.264 -4.849 1.00 0.00 N ATOM 490 CD2 HIS A 32 15.426 1.376 -6.260 1.00 0.00 C ATOM 491 CE1 HIS A 32 14.650 2.104 -4.350 1.00 0.00 C ATOM 492 NE2 HIS A 32 15.665 2.190 -5.186 1.00 0.00 N ATOM 0 H HIS A 32 12.353 -2.186 -4.792 1.00 0.00 H new ATOM 0 HA HIS A 32 12.775 -2.270 -6.971 1.00 0.00 H new ATOM 0 HB2 HIS A 32 13.751 -0.138 -7.916 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.384 0.053 -6.837 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.887 1.009 -4.409 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.074 1.234 -7.112 1.00 0.00 H new ATOM 0 HE1 HIS A 32 14.556 2.634 -3.414 1.00 0.00 H new ATOM 501 N TYR A 33 14.863 -3.712 -7.113 1.00 0.00 N ATOM 502 CA TYR A 33 16.074 -4.496 -7.409 1.00 0.00 C ATOM 503 C TYR A 33 16.408 -4.407 -8.912 1.00 0.00 C ATOM 504 O TYR A 33 15.504 -4.389 -9.762 1.00 0.00 O ATOM 505 CB TYR A 33 15.903 -5.981 -6.965 1.00 0.00 C ATOM 506 CG TYR A 33 17.241 -6.692 -6.633 1.00 0.00 C ATOM 507 CD1 TYR A 33 17.847 -6.547 -5.383 1.00 0.00 C ATOM 508 CD2 TYR A 33 17.903 -7.492 -7.568 1.00 0.00 C ATOM 509 CE1 TYR A 33 19.043 -7.186 -5.091 1.00 0.00 C ATOM 510 CE2 TYR A 33 19.094 -8.126 -7.273 1.00 0.00 C ATOM 511 CZ TYR A 33 19.659 -7.968 -6.042 1.00 0.00 C ATOM 512 OH TYR A 33 20.839 -8.602 -5.746 1.00 0.00 O ATOM 0 H TYR A 33 14.009 -4.269 -7.071 1.00 0.00 H new ATOM 0 HA TYR A 33 16.904 -4.076 -6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.256 -6.016 -6.088 1.00 0.00 H new ATOM 0 HB3 TYR A 33 15.396 -6.532 -7.758 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.377 -5.928 -4.633 1.00 0.00 H new ATOM 0 HD2 TYR A 33 17.471 -7.618 -8.550 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.492 -7.070 -4.116 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.576 -8.745 -8.015 1.00 0.00 H new ATOM 0 HH TYR A 33 21.140 -9.114 -6.526 1.00 0.00 H new ATOM 522 N MET A 34 17.711 -4.350 -9.213 1.00 0.00 N ATOM 523 CA MET A 34 18.250 -4.247 -10.577 1.00 0.00 C ATOM 524 C MET A 34 18.665 -5.649 -11.030 1.00 0.00 C ATOM 525 O MET A 34 19.190 -6.421 -10.226 1.00 0.00 O ATOM 526 CB MET A 34 19.472 -3.283 -10.568 1.00 0.00 C ATOM 527 CG MET A 34 20.150 -3.050 -11.927 1.00 0.00 C ATOM 528 SD MET A 34 21.518 -1.864 -11.847 1.00 0.00 S ATOM 529 CE MET A 34 20.692 -0.373 -11.287 1.00 0.00 C ATOM 0 H MET A 34 18.438 -4.375 -8.498 1.00 0.00 H new ATOM 0 HA MET A 34 17.504 -3.851 -11.266 1.00 0.00 H new ATOM 0 HB2 MET A 34 19.148 -2.319 -10.175 1.00 0.00 H new ATOM 0 HB3 MET A 34 20.216 -3.676 -9.875 1.00 0.00 H new ATOM 0 HG2 MET A 34 20.523 -4.001 -12.307 1.00 0.00 H new ATOM 0 HG3 MET A 34 19.407 -2.691 -12.640 1.00 0.00 H new ATOM 0 HE1 MET A 34 21.329 0.490 -11.480 1.00 0.00 H new ATOM 0 HE2 MET A 34 19.750 -0.256 -11.822 1.00 0.00 H new ATOM 0 HE3 MET A 34 20.495 -0.446 -10.217 1.00 0.00 H new ATOM 539 N CYS A 35 18.415 -5.991 -12.298 1.00 0.00 N ATOM 540 CA CYS A 35 18.761 -7.314 -12.836 1.00 0.00 C ATOM 541 C CYS A 35 20.288 -7.480 -12.930 1.00 0.00 C ATOM 542 O CYS A 35 20.949 -6.624 -13.524 1.00 0.00 O ATOM 543 CB CYS A 35 18.134 -7.509 -14.216 1.00 0.00 C ATOM 544 SG CYS A 35 18.361 -9.170 -14.914 1.00 0.00 S ATOM 0 H CYS A 35 17.973 -5.369 -12.974 1.00 0.00 H new ATOM 0 HA CYS A 35 18.367 -8.070 -12.156 1.00 0.00 H new ATOM 0 HB2 CYS A 35 17.067 -7.299 -14.150 1.00 0.00 H new ATOM 0 HB3 CYS A 35 18.561 -6.778 -14.902 1.00 0.00 H new ATOM 549 N PRO A 36 20.874 -8.575 -12.344 1.00 0.00 N ATOM 550 CA PRO A 36 22.318 -8.887 -12.484 1.00 0.00 C ATOM 551 C PRO A 36 22.725 -9.072 -13.958 1.00 0.00 C ATOM 552 O PRO A 36 23.800 -8.646 -14.371 1.00 0.00 O ATOM 553 CB PRO A 36 22.489 -10.202 -11.667 1.00 0.00 C ATOM 554 CG PRO A 36 21.339 -10.195 -10.709 1.00 0.00 C ATOM 555 CD PRO A 36 20.196 -9.568 -11.465 1.00 0.00 C ATOM 0 HA PRO A 36 22.958 -8.082 -12.123 1.00 0.00 H new ATOM 0 HB2 PRO A 36 22.462 -11.079 -12.314 1.00 0.00 H new ATOM 0 HB3 PRO A 36 23.444 -10.223 -11.142 1.00 0.00 H new ATOM 0 HG2 PRO A 36 21.090 -11.206 -10.386 1.00 0.00 H new ATOM 0 HG3 PRO A 36 21.578 -9.624 -9.812 1.00 0.00 H new ATOM 0 HD2 PRO A 36 19.643 -10.307 -12.044 1.00 0.00 H new ATOM 0 HD3 PRO A 36 19.483 -9.090 -10.793 1.00 0.00 H new ATOM 563 N ILE A 37 21.820 -9.688 -14.744 1.00 0.00 N ATOM 564 CA ILE A 37 22.096 -10.085 -16.124 1.00 0.00 C ATOM 565 C ILE A 37 21.875 -8.918 -17.129 1.00 0.00 C ATOM 566 O ILE A 37 22.787 -8.584 -17.891 1.00 0.00 O ATOM 567 CB ILE A 37 21.159 -11.299 -16.486 1.00 0.00 C ATOM 568 CG1 ILE A 37 21.287 -12.443 -15.416 1.00 0.00 C ATOM 569 CG2 ILE A 37 21.458 -11.834 -17.905 1.00 0.00 C ATOM 570 CD1 ILE A 37 20.325 -13.605 -15.597 1.00 0.00 C ATOM 0 H ILE A 37 20.877 -9.921 -14.432 1.00 0.00 H new ATOM 0 HA ILE A 37 23.145 -10.370 -16.201 1.00 0.00 H new ATOM 0 HB ILE A 37 20.130 -10.940 -16.477 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.306 -12.828 -15.439 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.131 -12.013 -14.427 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.795 -12.671 -18.125 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.295 -11.041 -18.635 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.494 -12.168 -17.957 1.00 0.00 H new ATOM 0 HD11 ILE A 37 20.492 -14.341 -14.811 1.00 0.00 H new ATOM 0 HD12 ILE A 37 19.299 -13.240 -15.541 1.00 0.00 H new ATOM 0 HD13 ILE A 37 20.493 -14.068 -16.569 1.00 0.00 H new ATOM 582 N CYS A 38 20.670 -8.284 -17.118 1.00 0.00 N ATOM 583 CA CYS A 38 20.330 -7.244 -18.127 1.00 0.00 C ATOM 584 C CYS A 38 19.779 -5.918 -17.546 1.00 0.00 C ATOM 585 O CYS A 38 19.263 -5.088 -18.300 1.00 0.00 O ATOM 586 CB CYS A 38 19.336 -7.850 -19.135 1.00 0.00 C ATOM 587 SG CYS A 38 17.618 -8.013 -18.531 1.00 0.00 S ATOM 0 H CYS A 38 19.933 -8.470 -16.437 1.00 0.00 H new ATOM 0 HA CYS A 38 21.265 -6.958 -18.609 1.00 0.00 H new ATOM 0 HB2 CYS A 38 19.332 -7.232 -20.033 1.00 0.00 H new ATOM 0 HB3 CYS A 38 19.696 -8.836 -19.428 1.00 0.00 H new ATOM 592 N GLY A 39 19.890 -5.727 -16.222 1.00 0.00 N ATOM 593 CA GLY A 39 19.549 -4.457 -15.543 1.00 0.00 C ATOM 594 C GLY A 39 18.102 -3.957 -15.666 1.00 0.00 C ATOM 595 O GLY A 39 17.856 -2.757 -15.525 1.00 0.00 O ATOM 0 H GLY A 39 20.221 -6.451 -15.584 1.00 0.00 H new ATOM 0 HA2 GLY A 39 19.778 -4.570 -14.483 1.00 0.00 H new ATOM 0 HA3 GLY A 39 20.208 -3.680 -15.931 1.00 0.00 H new ATOM 599 N GLU A 40 17.152 -4.871 -15.945 1.00 0.00 N ATOM 600 CA GLU A 40 15.707 -4.584 -15.842 1.00 0.00 C ATOM 601 C GLU A 40 15.327 -4.220 -14.397 1.00 0.00 C ATOM 602 O GLU A 40 15.752 -4.899 -13.450 1.00 0.00 O ATOM 603 CB GLU A 40 14.889 -5.799 -16.334 1.00 0.00 C ATOM 604 CG GLU A 40 15.153 -6.182 -17.799 1.00 0.00 C ATOM 605 CD GLU A 40 14.751 -5.094 -18.811 1.00 0.00 C ATOM 606 OE1 GLU A 40 13.564 -5.042 -19.198 1.00 0.00 O ATOM 607 OE2 GLU A 40 15.617 -4.303 -19.231 1.00 0.00 O1- ATOM 0 H GLU A 40 17.362 -5.823 -16.246 1.00 0.00 H new ATOM 0 HA GLU A 40 15.475 -3.728 -16.476 1.00 0.00 H new ATOM 0 HB2 GLU A 40 15.114 -6.656 -15.699 1.00 0.00 H new ATOM 0 HB3 GLU A 40 13.828 -5.582 -16.212 1.00 0.00 H new ATOM 0 HG2 GLU A 40 16.213 -6.404 -17.921 1.00 0.00 H new ATOM 0 HG3 GLU A 40 14.608 -7.097 -18.029 1.00 0.00 H new ATOM 614 N ARG A 41 14.548 -3.133 -14.249 1.00 0.00 N ATOM 615 CA ARG A 41 14.089 -2.633 -12.945 1.00 0.00 C ATOM 616 C ARG A 41 12.752 -3.289 -12.546 1.00 0.00 C ATOM 617 O ARG A 41 11.784 -3.291 -13.318 1.00 0.00 O ATOM 618 CB ARG A 41 13.968 -1.072 -12.965 1.00 0.00 C ATOM 619 CG ARG A 41 12.997 -0.484 -14.014 1.00 0.00 C ATOM 620 CD ARG A 41 12.887 1.054 -13.947 1.00 0.00 C ATOM 621 NE ARG A 41 12.460 1.528 -12.613 1.00 0.00 N ATOM 622 CZ ARG A 41 12.014 2.758 -12.332 1.00 0.00 C ATOM 623 NH1 ARG A 41 11.845 3.656 -13.285 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 11.738 3.080 -11.081 1.00 0.00 N ATOM 0 H ARG A 41 14.219 -2.575 -15.037 1.00 0.00 H new ATOM 0 HA ARG A 41 14.830 -2.904 -12.193 1.00 0.00 H new ATOM 0 HB2 ARG A 41 13.650 -0.739 -11.977 1.00 0.00 H new ATOM 0 HB3 ARG A 41 14.959 -0.652 -13.140 1.00 0.00 H new ATOM 0 HG2 ARG A 41 13.330 -0.775 -15.010 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.008 -0.919 -13.868 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.852 1.496 -14.196 1.00 0.00 H new ATOM 0 HD3 ARG A 41 12.175 1.398 -14.698 1.00 0.00 H new ATOM 0 HE ARG A 41 12.510 0.862 -11.842 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.055 3.417 -14.254 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.504 4.589 -13.052 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.865 2.393 -10.338 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.398 4.015 -10.858 1.00 0.00 H new ATOM 638 N PHE A 42 12.726 -3.888 -11.346 1.00 0.00 N ATOM 639 CA PHE A 42 11.514 -4.479 -10.745 1.00 0.00 C ATOM 640 C PHE A 42 11.378 -4.003 -9.290 1.00 0.00 C ATOM 641 O PHE A 42 12.402 -3.824 -8.623 1.00 0.00 O ATOM 642 CB PHE A 42 11.558 -6.030 -10.817 1.00 0.00 C ATOM 643 CG PHE A 42 11.272 -6.580 -12.222 1.00 0.00 C ATOM 644 CD1 PHE A 42 12.282 -6.709 -13.170 1.00 0.00 C ATOM 645 CD2 PHE A 42 9.976 -6.934 -12.596 1.00 0.00 C ATOM 646 CE1 PHE A 42 12.008 -7.171 -14.438 1.00 0.00 C ATOM 647 CE2 PHE A 42 9.706 -7.402 -13.866 1.00 0.00 C ATOM 648 CZ PHE A 42 10.721 -7.522 -14.786 1.00 0.00 C ATOM 0 H PHE A 42 13.554 -3.978 -10.757 1.00 0.00 H new ATOM 0 HA PHE A 42 10.642 -4.149 -11.310 1.00 0.00 H new ATOM 0 HB2 PHE A 42 12.540 -6.374 -10.492 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.829 -6.440 -10.118 1.00 0.00 H new ATOM 0 HD1 PHE A 42 13.295 -6.443 -12.908 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.172 -6.841 -11.881 1.00 0.00 H new ATOM 0 HE1 PHE A 42 12.804 -7.259 -15.162 1.00 0.00 H new ATOM 0 HE2 PHE A 42 8.697 -7.674 -14.137 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.510 -7.890 -15.779 1.00 0.00 H new ATOM 658 N PRO A 43 10.111 -3.815 -8.773 1.00 0.00 N ATOM 659 CA PRO A 43 9.841 -3.196 -7.450 1.00 0.00 C ATOM 660 C PRO A 43 10.462 -3.933 -6.244 1.00 0.00 C ATOM 661 O PRO A 43 10.640 -3.319 -5.188 1.00 0.00 O ATOM 662 CB PRO A 43 8.287 -3.202 -7.352 1.00 0.00 C ATOM 663 CG PRO A 43 7.849 -4.260 -8.312 1.00 0.00 C ATOM 664 CD PRO A 43 8.830 -4.176 -9.451 1.00 0.00 C ATOM 0 HA PRO A 43 10.297 -2.207 -7.399 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.955 -3.426 -6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.870 -2.230 -7.617 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.865 -5.246 -7.848 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.829 -4.085 -8.655 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.910 -5.123 -9.984 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.535 -3.423 -10.182 1.00 0.00 H new ATOM 672 N SER A 44 10.819 -5.224 -6.397 1.00 0.00 N ATOM 673 CA SER A 44 11.235 -6.053 -5.248 1.00 0.00 C ATOM 674 C SER A 44 12.223 -7.141 -5.662 1.00 0.00 C ATOM 675 O SER A 44 12.456 -7.391 -6.855 1.00 0.00 O ATOM 676 CB SER A 44 9.988 -6.694 -4.578 1.00 0.00 C ATOM 677 OG SER A 44 9.246 -7.480 -5.503 1.00 0.00 O ATOM 0 H SER A 44 10.828 -5.711 -7.293 1.00 0.00 H new ATOM 0 HA SER A 44 11.740 -5.402 -4.534 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.303 -7.316 -3.741 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.349 -5.910 -4.170 1.00 0.00 H new ATOM 0 HG SER A 44 8.469 -7.871 -5.051 1.00 0.00 H new ATOM 683 N LEU A 45 12.762 -7.814 -4.631 1.00 0.00 N ATOM 684 CA LEU A 45 13.663 -8.977 -4.766 1.00 0.00 C ATOM 685 C LEU A 45 12.789 -10.259 -4.805 1.00 0.00 C ATOM 686 O LEU A 45 13.096 -11.278 -4.176 1.00 0.00 O ATOM 687 CB LEU A 45 14.674 -8.982 -3.555 1.00 0.00 C ATOM 688 CG LEU A 45 16.150 -9.423 -3.835 1.00 0.00 C ATOM 689 CD1 LEU A 45 17.010 -9.328 -2.552 1.00 0.00 C ATOM 690 CD2 LEU A 45 16.232 -10.835 -4.451 1.00 0.00 C ATOM 0 H LEU A 45 12.581 -7.561 -3.659 1.00 0.00 H new ATOM 0 HA LEU A 45 14.249 -8.931 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 45 14.699 -7.976 -3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.269 -9.638 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 45 16.554 -8.730 -4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 45 18.031 -9.640 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 45 17.015 -8.299 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 45 16.591 -9.978 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 45 17.276 -11.095 -4.627 1.00 0.00 H new ATOM 0 HD22 LEU A 45 15.788 -11.557 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 45 15.690 -10.852 -5.396 1.00 0.00 H new ATOM 702 N LEU A 46 11.699 -10.181 -5.578 1.00 0.00 N ATOM 703 CA LEU A 46 10.696 -11.245 -5.743 1.00 0.00 C ATOM 704 C LEU A 46 10.294 -11.206 -7.218 1.00 0.00 C ATOM 705 O LEU A 46 10.373 -12.208 -7.932 1.00 0.00 O ATOM 706 CB LEU A 46 9.415 -11.053 -4.847 1.00 0.00 C ATOM 707 CG LEU A 46 9.523 -11.313 -3.297 1.00 0.00 C ATOM 708 CD1 LEU A 46 10.252 -12.638 -2.990 1.00 0.00 C ATOM 709 CD2 LEU A 46 10.152 -10.121 -2.539 1.00 0.00 C ATOM 0 H LEU A 46 11.482 -9.348 -6.125 1.00 0.00 H new ATOM 0 HA LEU A 46 11.127 -12.197 -5.433 1.00 0.00 H new ATOM 0 HB2 LEU A 46 9.066 -10.030 -4.986 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.638 -11.710 -5.238 1.00 0.00 H new ATOM 0 HG LEU A 46 8.503 -11.410 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.307 -12.782 -1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.705 -13.467 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.260 -12.603 -3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.203 -10.352 -1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.157 -9.938 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.540 -9.231 -2.688 1.00 0.00 H new ATOM 721 N THR A 47 9.887 -10.001 -7.652 1.00 0.00 N ATOM 722 CA THR A 47 9.569 -9.702 -9.049 1.00 0.00 C ATOM 723 C THR A 47 10.824 -9.722 -9.941 1.00 0.00 C ATOM 724 O THR A 47 10.744 -10.078 -11.124 1.00 0.00 O ATOM 725 CB THR A 47 8.844 -8.324 -9.141 1.00 0.00 C ATOM 726 OG1 THR A 47 9.602 -7.331 -8.413 1.00 0.00 O ATOM 727 CG2 THR A 47 7.413 -8.401 -8.576 1.00 0.00 C ATOM 0 H THR A 47 9.770 -9.201 -7.031 1.00 0.00 H new ATOM 0 HA THR A 47 8.904 -10.482 -9.419 1.00 0.00 H new ATOM 0 HB THR A 47 8.776 -8.045 -10.192 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.366 -7.371 -7.463 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.937 -7.424 -8.656 1.00 0.00 H new ATOM 0 HG22 THR A 47 6.837 -9.132 -9.143 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.451 -8.702 -7.529 1.00 0.00 H new ATOM 735 N LEU A 48 11.981 -9.311 -9.385 1.00 0.00 N ATOM 736 CA LEU A 48 13.266 -9.450 -10.087 1.00 0.00 C ATOM 737 C LEU A 48 13.667 -10.935 -10.160 1.00 0.00 C ATOM 738 O LEU A 48 14.188 -11.387 -11.183 1.00 0.00 O ATOM 739 CB LEU A 48 14.361 -8.579 -9.395 1.00 0.00 C ATOM 740 CG LEU A 48 15.649 -8.242 -10.236 1.00 0.00 C ATOM 741 CD1 LEU A 48 16.633 -9.436 -10.358 1.00 0.00 C ATOM 742 CD2 LEU A 48 15.274 -7.681 -11.625 1.00 0.00 C ATOM 0 H LEU A 48 12.049 -8.885 -8.461 1.00 0.00 H new ATOM 0 HA LEU A 48 13.163 -9.085 -11.109 1.00 0.00 H new ATOM 0 HB2 LEU A 48 13.902 -7.639 -9.089 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.676 -9.091 -8.486 1.00 0.00 H new ATOM 0 HG LEU A 48 16.181 -7.469 -9.682 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.498 -9.136 -10.949 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.961 -9.740 -9.364 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.132 -10.272 -10.846 1.00 0.00 H new ATOM 0 HD21 LEU A 48 16.182 -7.457 -12.184 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.686 -8.420 -12.169 1.00 0.00 H new ATOM 0 HD23 LEU A 48 14.689 -6.770 -11.503 1.00 0.00 H new ATOM 754 N THR A 49 13.403 -11.674 -9.070 1.00 0.00 N ATOM 755 CA THR A 49 13.756 -13.098 -8.950 1.00 0.00 C ATOM 756 C THR A 49 13.019 -13.949 -10.004 1.00 0.00 C ATOM 757 O THR A 49 13.630 -14.779 -10.690 1.00 0.00 O ATOM 758 CB THR A 49 13.428 -13.617 -7.511 1.00 0.00 C ATOM 759 OG1 THR A 49 14.043 -12.748 -6.544 1.00 0.00 O ATOM 760 CG2 THR A 49 13.916 -15.059 -7.277 1.00 0.00 C ATOM 0 H THR A 49 12.937 -11.299 -8.244 1.00 0.00 H new ATOM 0 HA THR A 49 14.827 -13.195 -9.129 1.00 0.00 H new ATOM 0 HB THR A 49 12.343 -13.617 -7.402 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.417 -12.582 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.663 -15.369 -6.263 1.00 0.00 H new ATOM 0 HG22 THR A 49 13.434 -15.727 -7.991 1.00 0.00 H new ATOM 0 HG23 THR A 49 14.997 -15.104 -7.411 1.00 0.00 H new ATOM 768 N GLU A 50 11.700 -13.692 -10.141 1.00 0.00 N ATOM 769 CA GLU A 50 10.840 -14.413 -11.098 1.00 0.00 C ATOM 770 C GLU A 50 11.286 -14.123 -12.555 1.00 0.00 C ATOM 771 O GLU A 50 11.285 -15.021 -13.391 1.00 0.00 O ATOM 772 CB GLU A 50 9.332 -14.073 -10.887 1.00 0.00 C ATOM 773 CG GLU A 50 8.921 -12.650 -11.298 1.00 0.00 C ATOM 774 CD GLU A 50 7.408 -12.393 -11.233 1.00 0.00 C ATOM 775 OE1 GLU A 50 6.676 -12.887 -12.120 1.00 0.00 O ATOM 776 OE2 GLU A 50 6.951 -11.664 -10.330 1.00 0.00 O1- ATOM 0 H GLU A 50 11.207 -12.985 -9.596 1.00 0.00 H new ATOM 0 HA GLU A 50 10.955 -15.481 -10.912 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.732 -14.786 -11.453 1.00 0.00 H new ATOM 0 HB3 GLU A 50 9.087 -14.216 -9.834 1.00 0.00 H new ATOM 0 HG2 GLU A 50 9.429 -11.935 -10.651 1.00 0.00 H new ATOM 0 HG3 GLU A 50 9.268 -12.462 -12.314 1.00 0.00 H new ATOM 783 N HIS A 51 11.689 -12.859 -12.818 1.00 0.00 N ATOM 784 CA HIS A 51 12.233 -12.415 -14.122 1.00 0.00 C ATOM 785 C HIS A 51 13.554 -13.144 -14.443 1.00 0.00 C ATOM 786 O HIS A 51 13.781 -13.593 -15.569 1.00 0.00 O ATOM 787 CB HIS A 51 12.445 -10.863 -14.097 1.00 0.00 C ATOM 788 CG HIS A 51 13.375 -10.316 -15.167 1.00 0.00 C ATOM 789 ND1 HIS A 51 13.052 -10.235 -16.494 1.00 0.00 N ATOM 790 CD2 HIS A 51 14.648 -9.848 -15.068 1.00 0.00 C ATOM 791 CE1 HIS A 51 14.108 -9.738 -17.149 1.00 0.00 C ATOM 792 NE2 HIS A 51 15.122 -9.487 -16.332 1.00 0.00 N ATOM 0 H HIS A 51 11.645 -12.112 -12.125 1.00 0.00 H new ATOM 0 HA HIS A 51 11.520 -12.664 -14.908 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.474 -10.379 -14.201 1.00 0.00 H new ATOM 0 HB3 HIS A 51 12.838 -10.582 -13.120 1.00 0.00 H new ATOM 0 HD1 HIS A 51 12.162 -10.506 -16.911 1.00 0.00 H new ATOM 0 HD2 HIS A 51 15.209 -9.767 -14.149 1.00 0.00 H new ATOM 0 HE1 HIS A 51 14.132 -9.563 -18.214 1.00 0.00 H new ATOM 800 N LYS A 52 14.405 -13.240 -13.417 1.00 0.00 N ATOM 801 CA LYS A 52 15.778 -13.742 -13.534 1.00 0.00 C ATOM 802 C LYS A 52 15.820 -15.254 -13.840 1.00 0.00 C ATOM 803 O LYS A 52 16.716 -15.719 -14.551 1.00 0.00 O ATOM 804 CB LYS A 52 16.555 -13.419 -12.232 1.00 0.00 C ATOM 805 CG LYS A 52 18.083 -13.680 -12.313 1.00 0.00 C ATOM 806 CD LYS A 52 18.799 -13.466 -10.959 1.00 0.00 C ATOM 807 CE LYS A 52 18.257 -14.392 -9.852 1.00 0.00 C ATOM 808 NZ LYS A 52 18.985 -14.214 -8.576 1.00 0.00 N1+ ATOM 0 H LYS A 52 14.155 -12.967 -12.466 1.00 0.00 H new ATOM 0 HA LYS A 52 16.254 -13.241 -14.377 1.00 0.00 H new ATOM 0 HB2 LYS A 52 16.391 -12.372 -11.976 1.00 0.00 H new ATOM 0 HB3 LYS A 52 16.140 -14.015 -11.419 1.00 0.00 H new ATOM 0 HG2 LYS A 52 18.255 -14.701 -12.653 1.00 0.00 H new ATOM 0 HG3 LYS A 52 18.521 -13.018 -13.060 1.00 0.00 H new ATOM 0 HD2 LYS A 52 19.867 -13.642 -11.085 1.00 0.00 H new ATOM 0 HD3 LYS A 52 18.681 -12.428 -10.650 1.00 0.00 H new ATOM 0 HE2 LYS A 52 17.197 -14.190 -9.696 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.339 -15.430 -10.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.590 -14.855 -7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 19.992 -14.432 -8.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 18.886 -13.230 -8.254 1.00 0.00 H new ATOM 822 N VAL A 53 14.864 -16.018 -13.276 1.00 0.00 N ATOM 823 CA VAL A 53 14.794 -17.477 -13.464 1.00 0.00 C ATOM 824 C VAL A 53 14.146 -17.863 -14.826 1.00 0.00 C ATOM 825 O VAL A 53 14.557 -18.835 -15.459 1.00 0.00 O ATOM 826 CB VAL A 53 14.066 -18.173 -12.250 1.00 0.00 C ATOM 827 CG1 VAL A 53 14.832 -17.916 -10.927 1.00 0.00 C ATOM 828 CG2 VAL A 53 12.589 -17.734 -12.122 1.00 0.00 C ATOM 0 H VAL A 53 14.125 -15.643 -12.682 1.00 0.00 H new ATOM 0 HA VAL A 53 15.818 -17.849 -13.492 1.00 0.00 H new ATOM 0 HB VAL A 53 14.066 -19.244 -12.450 1.00 0.00 H new ATOM 0 HG11 VAL A 53 14.311 -18.406 -10.104 1.00 0.00 H new ATOM 0 HG12 VAL A 53 15.842 -18.318 -11.007 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.882 -16.844 -10.738 1.00 0.00 H new ATOM 0 HG21 VAL A 53 12.131 -18.240 -11.272 1.00 0.00 H new ATOM 0 HG22 VAL A 53 12.542 -16.656 -11.970 1.00 0.00 H new ATOM 0 HG23 VAL A 53 12.051 -17.996 -13.033 1.00 0.00 H new ATOM 838 N THR A 54 13.145 -17.077 -15.271 1.00 0.00 N ATOM 839 CA THR A 54 12.444 -17.271 -16.573 1.00 0.00 C ATOM 840 C THR A 54 13.078 -16.388 -17.672 1.00 0.00 C ATOM 841 O THR A 54 12.377 -15.888 -18.571 1.00 0.00 O ATOM 842 CB THR A 54 10.913 -16.970 -16.444 1.00 0.00 C ATOM 843 OG1 THR A 54 10.718 -15.630 -15.959 1.00 0.00 O ATOM 844 CG2 THR A 54 10.196 -17.967 -15.515 1.00 0.00 C ATOM 0 H THR A 54 12.792 -16.282 -14.739 1.00 0.00 H new ATOM 0 HA THR A 54 12.558 -18.317 -16.859 1.00 0.00 H new ATOM 0 HB THR A 54 10.477 -17.076 -17.437 1.00 0.00 H new ATOM 0 HG1 THR A 54 10.862 -15.609 -14.990 1.00 0.00 H new ATOM 0 HG21 THR A 54 9.137 -17.715 -15.459 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.308 -18.977 -15.909 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.634 -17.916 -14.518 1.00 0.00 H new ATOM 852 N HIS A 55 14.419 -16.245 -17.618 1.00 0.00 N ATOM 853 CA HIS A 55 15.140 -15.173 -18.316 1.00 0.00 C ATOM 854 C HIS A 55 15.206 -15.469 -19.834 1.00 0.00 C ATOM 855 O HIS A 55 16.024 -16.309 -20.249 1.00 0.00 O ATOM 856 CB HIS A 55 16.567 -15.013 -17.716 1.00 0.00 C ATOM 857 CG HIS A 55 17.104 -13.625 -17.851 1.00 0.00 C ATOM 858 ND1 HIS A 55 17.641 -13.100 -19.001 1.00 0.00 N ATOM 859 CD2 HIS A 55 17.116 -12.628 -16.948 1.00 0.00 C ATOM 860 CE1 HIS A 55 17.952 -11.822 -18.759 1.00 0.00 C ATOM 861 NE2 HIS A 55 17.648 -11.482 -17.520 1.00 0.00 N ATOM 862 OXT HIS A 55 14.444 -14.863 -20.608 1.00 0.00 O ATOM 0 H HIS A 55 15.026 -16.871 -17.089 1.00 0.00 H new ATOM 0 HA HIS A 55 14.603 -14.235 -18.179 1.00 0.00 H new ATOM 0 HB2 HIS A 55 16.545 -15.287 -16.661 1.00 0.00 H new ATOM 0 HB3 HIS A 55 17.244 -15.709 -18.212 1.00 0.00 H new ATOM 0 HD1 HIS A 55 17.778 -13.596 -19.882 1.00 0.00 H new ATOM 0 HD2 HIS A 55 16.764 -12.708 -15.930 1.00 0.00 H new ATOM 0 HE1 HIS A 55 18.395 -11.154 -19.483 1.00 0.00 H new TER 870 HIS A 55 HETATM 871 ZN ZN A 101 4.631 10.147 5.184 1.00 0.00 ZN HETATM 872 ZN ZN A 102 17.142 -9.594 -16.870 1.00 0.00 ZN