USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=13 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 -136:sc= -0.136 (180deg=-0.785) USER MOD Single : A 1 MET N :NH3+ -98:sc= 0.118 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 10 SER OG : rot -8:sc= 0.0324 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0381 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.502 K(o=0.5,f=-4!) USER MOD Single : A 25 THR OG1 : rot -66:sc= 1.2 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0009) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.127 USER MOD Single : A 34 MET CE :methyl -169:sc= -0.0101 (180deg=-0.177) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -130:sc= -0.497 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 -89:sc= 0.953 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.282 24.344 5.148 1.00 0.00 N ATOM 2 CA MET A 1 -8.668 23.933 6.520 1.00 0.00 C ATOM 3 C MET A 1 -8.651 22.400 6.607 1.00 0.00 C ATOM 4 O MET A 1 -8.671 21.726 5.574 1.00 0.00 O ATOM 5 CB MET A 1 -10.072 24.516 6.866 1.00 0.00 C ATOM 6 CG MET A 1 -10.505 24.387 8.336 1.00 0.00 C ATOM 7 SD MET A 1 -12.058 25.245 8.688 1.00 0.00 S ATOM 8 CE MET A 1 -11.619 26.948 8.321 1.00 0.00 C ATOM 0 H1 MET A 1 -7.273 24.597 5.132 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.452 23.557 4.489 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.850 25.166 4.859 1.00 0.00 H new ATOM 0 HA MET A 1 -7.958 24.325 7.249 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.083 25.572 6.595 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.815 24.019 6.243 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.613 23.332 8.587 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.720 24.788 8.978 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.010 27.601 9.102 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.534 27.043 8.278 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.047 27.235 7.360 1.00 0.00 H new ATOM 20 N GLY A 2 -8.597 21.859 7.839 1.00 0.00 N ATOM 21 CA GLY A 2 -8.485 20.419 8.072 1.00 0.00 C ATOM 22 C GLY A 2 -7.044 20.038 8.350 1.00 0.00 C ATOM 23 O GLY A 2 -6.267 20.874 8.835 1.00 0.00 O ATOM 0 H GLY A 2 -8.630 22.413 8.695 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.113 20.131 8.915 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.850 19.874 7.202 1.00 0.00 H new ATOM 27 N SER A 3 -6.676 18.785 8.066 1.00 0.00 N ATOM 28 CA SER A 3 -5.283 18.347 8.147 1.00 0.00 C ATOM 29 C SER A 3 -5.031 17.244 7.111 1.00 0.00 C ATOM 30 O SER A 3 -5.369 16.074 7.323 1.00 0.00 O ATOM 31 CB SER A 3 -4.977 17.860 9.594 1.00 0.00 C ATOM 32 OG SER A 3 -3.605 17.558 9.783 1.00 0.00 O ATOM 0 H SER A 3 -7.328 18.055 7.777 1.00 0.00 H new ATOM 0 HA SER A 3 -4.613 19.177 7.922 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.278 18.629 10.305 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.574 16.974 9.811 1.00 0.00 H new ATOM 0 HG SER A 3 -3.460 17.258 10.705 1.00 0.00 H new ATOM 38 N HIS A 4 -4.464 17.652 5.961 1.00 0.00 N ATOM 39 CA HIS A 4 -3.833 16.726 5.006 1.00 0.00 C ATOM 40 C HIS A 4 -2.381 16.518 5.452 1.00 0.00 C ATOM 41 O HIS A 4 -1.430 17.041 4.857 1.00 0.00 O ATOM 42 CB HIS A 4 -3.917 17.250 3.546 1.00 0.00 C ATOM 43 CG HIS A 4 -5.316 17.475 3.043 1.00 0.00 C ATOM 44 ND1 HIS A 4 -5.846 18.730 2.829 1.00 0.00 N ATOM 45 CD2 HIS A 4 -6.293 16.598 2.701 1.00 0.00 C ATOM 46 CE1 HIS A 4 -7.082 18.615 2.385 1.00 0.00 C ATOM 47 NE2 HIS A 4 -7.371 17.332 2.298 1.00 0.00 N ATOM 0 H HIS A 4 -4.431 18.629 5.669 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.365 15.775 5.006 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.365 18.187 3.478 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.418 16.538 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.230 15.521 2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.744 19.431 2.136 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.261 16.948 1.980 1.00 0.00 H new ATOM 56 N LYS A 5 -2.238 15.801 6.561 1.00 0.00 N ATOM 57 CA LYS A 5 -0.960 15.560 7.225 1.00 0.00 C ATOM 58 C LYS A 5 -0.700 14.062 7.226 1.00 0.00 C ATOM 59 O LYS A 5 -1.615 13.266 7.502 1.00 0.00 O ATOM 60 CB LYS A 5 -1.013 16.104 8.680 1.00 0.00 C ATOM 61 CG LYS A 5 0.257 15.865 9.525 1.00 0.00 C ATOM 62 CD LYS A 5 0.108 16.329 10.995 1.00 0.00 C ATOM 63 CE LYS A 5 -0.183 17.834 11.137 1.00 0.00 C ATOM 64 NZ LYS A 5 -0.332 18.239 12.558 1.00 0.00 N1+ ATOM 0 H LYS A 5 -3.026 15.360 7.036 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.155 16.073 6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.207 17.176 8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.860 15.645 9.190 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.502 14.803 9.509 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.094 16.392 9.068 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.697 15.765 11.466 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.023 16.091 11.537 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.626 18.405 10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.094 18.080 10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.527 19.259 12.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.120 17.714 12.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.547 18.028 13.073 1.00 0.00 H new ATOM 78 N CYS A 6 0.536 13.672 6.922 1.00 0.00 N ATOM 79 CA CYS A 6 0.939 12.276 6.980 1.00 0.00 C ATOM 80 C CYS A 6 1.187 11.903 8.447 1.00 0.00 C ATOM 81 O CYS A 6 2.260 12.182 8.963 1.00 0.00 O ATOM 82 CB CYS A 6 2.209 12.061 6.153 1.00 0.00 C ATOM 83 SG CYS A 6 2.698 10.325 6.046 1.00 0.00 S ATOM 0 H CYS A 6 1.277 14.310 6.632 1.00 0.00 H new ATOM 0 HA CYS A 6 0.154 11.643 6.567 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.051 12.451 5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.024 12.636 6.593 1.00 0.00 H new ATOM 88 N ASN A 7 0.155 11.340 9.108 1.00 0.00 N ATOM 89 CA ASN A 7 0.158 11.001 10.555 1.00 0.00 C ATOM 90 C ASN A 7 1.418 10.203 11.009 1.00 0.00 C ATOM 91 O ASN A 7 1.985 10.478 12.076 1.00 0.00 O ATOM 92 CB ASN A 7 -1.143 10.215 10.890 1.00 0.00 C ATOM 93 CG ASN A 7 -1.354 9.939 12.385 1.00 0.00 C ATOM 94 OD1 ASN A 7 -0.956 10.727 13.238 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.001 8.831 12.715 1.00 0.00 N ATOM 0 H ASN A 7 -0.723 11.102 8.647 1.00 0.00 H new ATOM 0 HA ASN A 7 0.193 11.938 11.110 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.998 10.776 10.513 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.125 9.264 10.357 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.178 8.617 13.696 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.322 8.192 11.988 1.00 0.00 H new ATOM 102 N VAL A 8 1.861 9.245 10.163 1.00 0.00 N ATOM 103 CA VAL A 8 3.055 8.389 10.422 1.00 0.00 C ATOM 104 C VAL A 8 4.335 9.252 10.553 1.00 0.00 C ATOM 105 O VAL A 8 5.145 9.065 11.470 1.00 0.00 O ATOM 106 CB VAL A 8 3.256 7.316 9.275 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.440 6.370 9.578 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.960 6.512 9.038 1.00 0.00 C ATOM 0 H VAL A 8 1.402 9.038 9.276 1.00 0.00 H new ATOM 0 HA VAL A 8 2.879 7.865 11.362 1.00 0.00 H new ATOM 0 HB VAL A 8 3.495 7.859 8.361 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.546 5.648 8.768 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.357 6.952 9.667 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.253 5.841 10.513 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.125 5.782 8.246 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.680 5.995 9.956 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.159 7.191 8.745 1.00 0.00 H new ATOM 118 N CYS A 9 4.478 10.209 9.633 1.00 0.00 N ATOM 119 CA CYS A 9 5.624 11.155 9.613 1.00 0.00 C ATOM 120 C CYS A 9 5.436 12.306 10.631 1.00 0.00 C ATOM 121 O CYS A 9 6.412 12.867 11.140 1.00 0.00 O ATOM 122 CB CYS A 9 5.784 11.741 8.204 1.00 0.00 C ATOM 123 SG CYS A 9 6.391 10.563 6.952 1.00 0.00 S ATOM 0 H CYS A 9 3.810 10.360 8.877 1.00 0.00 H new ATOM 0 HA CYS A 9 6.519 10.600 9.894 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.821 12.133 7.877 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.472 12.585 8.252 1.00 0.00 H new ATOM 128 N SER A 10 4.154 12.644 10.864 1.00 0.00 N ATOM 129 CA SER A 10 3.674 13.763 11.718 1.00 0.00 C ATOM 130 C SER A 10 3.900 15.155 11.070 1.00 0.00 C ATOM 131 O SER A 10 3.689 16.183 11.733 1.00 0.00 O ATOM 132 CB SER A 10 4.270 13.692 13.154 1.00 0.00 C ATOM 133 OG SER A 10 3.990 12.440 13.763 1.00 0.00 O ATOM 0 H SER A 10 3.383 12.124 10.445 1.00 0.00 H new ATOM 0 HA SER A 10 2.595 13.638 11.806 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.348 13.846 13.111 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.857 14.496 13.763 1.00 0.00 H new ATOM 0 HG SER A 10 3.372 11.932 13.197 1.00 0.00 H new ATOM 139 N ARG A 11 4.296 15.193 9.774 1.00 0.00 N ATOM 140 CA ARG A 11 4.531 16.468 9.050 1.00 0.00 C ATOM 141 C ARG A 11 3.513 16.688 7.916 1.00 0.00 C ATOM 142 O ARG A 11 2.799 15.757 7.508 1.00 0.00 O ATOM 143 CB ARG A 11 5.984 16.532 8.532 1.00 0.00 C ATOM 144 CG ARG A 11 6.345 15.521 7.431 1.00 0.00 C ATOM 145 CD ARG A 11 7.747 15.766 6.853 1.00 0.00 C ATOM 146 NE ARG A 11 7.854 17.115 6.252 1.00 0.00 N ATOM 147 CZ ARG A 11 8.770 18.040 6.572 1.00 0.00 C ATOM 148 NH1 ARG A 11 9.704 17.793 7.475 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 8.739 19.212 5.970 1.00 0.00 N ATOM 0 H ARG A 11 4.459 14.359 9.210 1.00 0.00 H new ATOM 0 HA ARG A 11 4.384 17.284 9.757 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.171 17.537 8.153 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.658 16.379 9.375 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.293 14.511 7.837 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.608 15.581 6.630 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.492 15.657 7.641 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.969 15.011 6.099 1.00 0.00 H new ATOM 0 HE ARG A 11 7.173 17.361 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.736 16.886 7.941 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.393 18.509 7.705 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.024 19.407 5.270 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.430 19.924 6.205 1.00 0.00 H new ATOM 163 N THR A 12 3.506 17.926 7.379 1.00 0.00 N ATOM 164 CA THR A 12 2.399 18.455 6.555 1.00 0.00 C ATOM 165 C THR A 12 2.717 18.418 5.047 1.00 0.00 C ATOM 166 O THR A 12 3.876 18.295 4.631 1.00 0.00 O ATOM 167 CB THR A 12 2.047 19.927 6.986 1.00 0.00 C ATOM 168 OG1 THR A 12 0.872 20.387 6.297 1.00 0.00 O ATOM 169 CG2 THR A 12 3.204 20.914 6.733 1.00 0.00 C ATOM 0 H THR A 12 4.271 18.589 7.505 1.00 0.00 H new ATOM 0 HA THR A 12 1.541 17.806 6.727 1.00 0.00 H new ATOM 0 HB THR A 12 1.863 19.898 8.060 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.666 21.303 6.577 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.905 21.914 7.049 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.080 20.601 7.301 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.446 20.927 5.670 1.00 0.00 H new ATOM 177 N PHE A 13 1.639 18.531 4.253 1.00 0.00 N ATOM 178 CA PHE A 13 1.686 18.643 2.781 1.00 0.00 C ATOM 179 C PHE A 13 2.072 20.068 2.310 1.00 0.00 C ATOM 180 O PHE A 13 2.389 20.955 3.111 1.00 0.00 O ATOM 181 CB PHE A 13 0.281 18.271 2.175 1.00 0.00 C ATOM 182 CG PHE A 13 -0.868 19.279 2.441 1.00 0.00 C ATOM 183 CD1 PHE A 13 -1.066 19.865 3.699 1.00 0.00 C ATOM 184 CD2 PHE A 13 -1.748 19.633 1.423 1.00 0.00 C ATOM 185 CE1 PHE A 13 -2.096 20.761 3.917 1.00 0.00 C ATOM 186 CE2 PHE A 13 -2.776 20.530 1.642 1.00 0.00 C ATOM 187 CZ PHE A 13 -2.949 21.094 2.887 1.00 0.00 C ATOM 0 H PHE A 13 0.688 18.548 4.623 1.00 0.00 H new ATOM 0 HA PHE A 13 2.453 17.952 2.431 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.393 18.155 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.017 17.300 2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.402 19.612 4.512 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.625 19.198 0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.232 21.200 4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.445 20.790 0.835 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.752 21.796 3.056 1.00 0.00 H new ATOM 197 N PHE A 14 2.025 20.243 0.984 1.00 0.00 N ATOM 198 CA PHE A 14 2.210 21.525 0.291 1.00 0.00 C ATOM 199 C PHE A 14 1.087 21.625 -0.748 1.00 0.00 C ATOM 200 O PHE A 14 0.324 22.591 -0.774 1.00 0.00 O ATOM 201 CB PHE A 14 3.616 21.597 -0.365 1.00 0.00 C ATOM 202 CG PHE A 14 3.839 22.823 -1.263 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.935 24.104 -0.717 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.938 22.694 -2.655 1.00 0.00 C ATOM 205 CE1 PHE A 14 4.122 25.213 -1.524 1.00 0.00 C ATOM 206 CE2 PHE A 14 4.128 23.803 -3.460 1.00 0.00 C ATOM 207 CZ PHE A 14 4.220 25.063 -2.892 1.00 0.00 C ATOM 0 H PHE A 14 1.851 19.470 0.341 1.00 0.00 H new ATOM 0 HA PHE A 14 2.158 22.365 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.370 21.597 0.422 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.773 20.695 -0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.862 24.232 0.353 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.865 21.715 -3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.191 26.196 -1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.205 23.686 -4.531 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.369 25.929 -3.520 1.00 0.00 H new ATOM 217 N SER A 15 1.009 20.597 -1.601 1.00 0.00 N ATOM 218 CA SER A 15 -0.113 20.358 -2.516 1.00 0.00 C ATOM 219 C SER A 15 -0.949 19.187 -1.963 1.00 0.00 C ATOM 220 O SER A 15 -0.387 18.265 -1.342 1.00 0.00 O ATOM 221 CB SER A 15 0.434 20.048 -3.920 1.00 0.00 C ATOM 222 OG SER A 15 1.407 19.016 -3.884 1.00 0.00 O ATOM 0 H SER A 15 1.742 19.891 -1.676 1.00 0.00 H new ATOM 0 HA SER A 15 -0.751 21.239 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.387 19.753 -4.574 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.874 20.949 -4.347 1.00 0.00 H new ATOM 0 HG SER A 15 1.733 18.842 -4.792 1.00 0.00 H new ATOM 228 N GLU A 16 -2.282 19.228 -2.165 1.00 0.00 N ATOM 229 CA GLU A 16 -3.212 18.214 -1.611 1.00 0.00 C ATOM 230 C GLU A 16 -2.976 16.838 -2.267 1.00 0.00 C ATOM 231 O GLU A 16 -2.975 15.809 -1.582 1.00 0.00 O ATOM 232 CB GLU A 16 -4.689 18.691 -1.749 1.00 0.00 C ATOM 233 CG GLU A 16 -5.204 18.833 -3.201 1.00 0.00 C ATOM 234 CD GLU A 16 -6.616 19.437 -3.298 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.569 18.797 -2.825 1.00 0.00 O ATOM 236 OE2 GLU A 16 -6.779 20.542 -3.859 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.744 19.956 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.011 18.097 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.332 17.987 -1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.791 19.654 -1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.511 19.458 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.204 17.851 -3.675 1.00 0.00 H new ATOM 243 N ASN A 17 -2.710 16.840 -3.589 1.00 0.00 N ATOM 244 CA ASN A 17 -2.371 15.615 -4.345 1.00 0.00 C ATOM 245 C ASN A 17 -0.929 15.156 -4.001 1.00 0.00 C ATOM 246 O ASN A 17 -0.575 13.991 -4.189 1.00 0.00 O ATOM 247 CB ASN A 17 -2.542 15.859 -5.870 1.00 0.00 C ATOM 248 CG ASN A 17 -2.325 14.603 -6.730 1.00 0.00 C ATOM 249 OD1 ASN A 17 -1.230 14.348 -7.229 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.359 13.792 -6.877 1.00 0.00 N ATOM 0 H ASN A 17 -2.724 17.685 -4.161 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.054 14.816 -4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.544 16.246 -6.056 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.839 16.630 -6.186 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.259 12.931 -7.415 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.256 14.027 -6.453 1.00 0.00 H new ATOM 257 N GLY A 18 -0.121 16.111 -3.503 1.00 0.00 N ATOM 258 CA GLY A 18 1.239 15.844 -3.047 1.00 0.00 C ATOM 259 C GLY A 18 1.288 14.910 -1.844 1.00 0.00 C ATOM 260 O GLY A 18 2.139 14.017 -1.795 1.00 0.00 O ATOM 0 H GLY A 18 -0.401 17.087 -3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.812 15.406 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.722 16.786 -2.789 1.00 0.00 H new ATOM 264 N LEU A 19 0.383 15.131 -0.862 1.00 0.00 N ATOM 265 CA LEU A 19 0.230 14.244 0.309 1.00 0.00 C ATOM 266 C LEU A 19 -0.181 12.828 -0.144 1.00 0.00 C ATOM 267 O LEU A 19 0.322 11.841 0.384 1.00 0.00 O ATOM 268 CB LEU A 19 -0.808 14.852 1.302 1.00 0.00 C ATOM 269 CG LEU A 19 -0.731 14.400 2.814 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.293 12.978 3.059 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.711 14.538 3.377 1.00 0.00 C ATOM 0 H LEU A 19 -0.257 15.925 -0.861 1.00 0.00 H new ATOM 0 HA LEU A 19 1.185 14.161 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.706 15.937 1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.805 14.615 0.932 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.380 15.083 3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.209 12.731 4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.341 12.944 2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.725 12.256 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.727 14.218 4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.390 13.914 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.029 15.579 3.312 1.00 0.00 H new ATOM 283 N ARG A 20 -1.113 12.774 -1.116 1.00 0.00 N ATOM 284 CA ARG A 20 -1.636 11.511 -1.690 1.00 0.00 C ATOM 285 C ARG A 20 -0.505 10.659 -2.306 1.00 0.00 C ATOM 286 O ARG A 20 -0.391 9.460 -2.020 1.00 0.00 O ATOM 287 CB ARG A 20 -2.708 11.813 -2.773 1.00 0.00 C ATOM 288 CG ARG A 20 -3.919 12.622 -2.281 1.00 0.00 C ATOM 289 CD ARG A 20 -4.762 11.866 -1.245 1.00 0.00 C ATOM 290 NE ARG A 20 -5.944 12.638 -0.829 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.594 12.499 0.335 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.227 11.590 1.210 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.618 13.278 0.610 1.00 0.00 N ATOM 0 H ARG A 20 -1.529 13.609 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.089 10.944 -0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.234 12.357 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.064 10.868 -3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.571 13.558 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.547 12.881 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.081 10.911 -1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.149 11.642 -0.372 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.298 13.338 -1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.437 10.977 1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.732 11.497 2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.915 13.986 -0.062 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.114 13.174 1.495 1.00 0.00 H new ATOM 307 N GLU A 21 0.318 11.312 -3.148 1.00 0.00 N ATOM 308 CA GLU A 21 1.450 10.678 -3.836 1.00 0.00 C ATOM 309 C GLU A 21 2.515 10.230 -2.819 1.00 0.00 C ATOM 310 O GLU A 21 3.130 9.165 -2.963 1.00 0.00 O ATOM 311 CB GLU A 21 2.065 11.663 -4.870 1.00 0.00 C ATOM 312 CG GLU A 21 3.167 11.044 -5.765 1.00 0.00 C ATOM 313 CD GLU A 21 3.833 12.068 -6.698 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.247 12.405 -7.741 1.00 0.00 O ATOM 315 OE2 GLU A 21 4.930 12.567 -6.374 1.00 0.00 O1- ATOM 0 H GLU A 21 0.212 12.302 -3.369 1.00 0.00 H new ATOM 0 HA GLU A 21 1.089 9.796 -4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.268 12.046 -5.508 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.484 12.516 -4.336 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.929 10.590 -5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.733 10.244 -6.365 1.00 0.00 H new ATOM 322 N HIS A 22 2.717 11.068 -1.784 1.00 0.00 N ATOM 323 CA HIS A 22 3.641 10.780 -0.680 1.00 0.00 C ATOM 324 C HIS A 22 3.150 9.584 0.161 1.00 0.00 C ATOM 325 O HIS A 22 3.963 8.797 0.630 1.00 0.00 O ATOM 326 CB HIS A 22 3.843 12.035 0.221 1.00 0.00 C ATOM 327 CG HIS A 22 4.577 11.739 1.505 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.929 11.514 1.579 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.091 11.497 2.748 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.210 11.129 2.832 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.124 11.098 3.581 1.00 0.00 N ATOM 0 H HIS A 22 2.241 11.965 -1.694 1.00 0.00 H new ATOM 0 HA HIS A 22 4.603 10.514 -1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.395 12.790 -0.339 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.869 12.463 0.458 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.599 11.621 0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.057 11.600 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.199 10.876 3.184 1.00 0.00 H new ATOM 339 N LEU A 23 1.824 9.453 0.342 1.00 0.00 N ATOM 340 CA LEU A 23 1.228 8.433 1.240 1.00 0.00 C ATOM 341 C LEU A 23 1.526 6.997 0.745 1.00 0.00 C ATOM 342 O LEU A 23 1.428 6.027 1.511 1.00 0.00 O ATOM 343 CB LEU A 23 -0.303 8.661 1.413 1.00 0.00 C ATOM 344 CG LEU A 23 -0.877 8.202 2.796 1.00 0.00 C ATOM 345 CD1 LEU A 23 -0.336 9.101 3.937 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.423 8.173 2.803 1.00 0.00 C ATOM 0 H LEU A 23 1.135 10.044 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 23 1.695 8.546 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.517 9.721 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.829 8.128 0.621 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.537 7.180 2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.746 8.766 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.752 9.036 3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.632 10.134 3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.776 7.849 3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.807 9.171 2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.777 7.479 2.041 1.00 0.00 H new ATOM 358 N GLN A 24 1.905 6.891 -0.545 1.00 0.00 N ATOM 359 CA GLN A 24 2.255 5.633 -1.209 1.00 0.00 C ATOM 360 C GLN A 24 3.607 5.062 -0.724 1.00 0.00 C ATOM 361 O GLN A 24 3.934 3.906 -1.017 1.00 0.00 O ATOM 362 CB GLN A 24 2.254 5.858 -2.733 1.00 0.00 C ATOM 363 CG GLN A 24 0.943 6.450 -3.280 1.00 0.00 C ATOM 364 CD GLN A 24 -0.312 5.669 -2.869 1.00 0.00 C ATOM 365 OE1 GLN A 24 -0.945 5.966 -1.854 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.647 4.636 -3.625 1.00 0.00 N ATOM 0 H GLN A 24 1.976 7.700 -1.162 1.00 0.00 H new ATOM 0 HA GLN A 24 1.507 4.885 -0.947 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.077 6.525 -2.992 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.446 4.907 -3.230 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.848 7.479 -2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.998 6.484 -4.368 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.102 4.417 -4.459 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.450 4.059 -3.374 1.00 0.00 H new ATOM 375 N THR A 25 4.401 5.879 -0.002 1.00 0.00 N ATOM 376 CA THR A 25 5.648 5.424 0.642 1.00 0.00 C ATOM 377 C THR A 25 5.344 4.559 1.888 1.00 0.00 C ATOM 378 O THR A 25 6.243 3.918 2.439 1.00 0.00 O ATOM 379 CB THR A 25 6.547 6.636 1.050 1.00 0.00 C ATOM 380 OG1 THR A 25 5.875 7.431 2.044 1.00 0.00 O ATOM 381 CG2 THR A 25 6.903 7.529 -0.157 1.00 0.00 C ATOM 0 H THR A 25 4.197 6.867 0.150 1.00 0.00 H new ATOM 0 HA THR A 25 6.187 4.818 -0.086 1.00 0.00 H new ATOM 0 HB THR A 25 7.474 6.229 1.453 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.081 7.847 1.648 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.528 8.358 0.175 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.444 6.940 -0.898 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.988 7.921 -0.602 1.00 0.00 H new ATOM 389 N HIS A 26 4.060 4.557 2.329 1.00 0.00 N ATOM 390 CA HIS A 26 3.576 3.776 3.493 1.00 0.00 C ATOM 391 C HIS A 26 2.465 2.815 3.016 1.00 0.00 C ATOM 392 O HIS A 26 1.492 2.553 3.734 1.00 0.00 O ATOM 393 CB HIS A 26 3.031 4.744 4.593 1.00 0.00 C ATOM 394 CG HIS A 26 3.939 5.902 4.910 1.00 0.00 C ATOM 395 ND1 HIS A 26 4.966 5.855 5.819 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.937 7.165 4.422 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.543 7.060 5.845 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.955 7.902 5.021 1.00 0.00 N ATOM 0 H HIS A 26 3.325 5.104 1.880 1.00 0.00 H new ATOM 0 HA HIS A 26 4.394 3.198 3.923 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.065 5.133 4.271 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.856 4.175 5.506 1.00 0.00 H new ATOM 0 HD1 HIS A 26 5.240 5.045 6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.249 7.544 3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.389 7.313 6.467 1.00 0.00 H new ATOM 406 N ARG A 27 2.641 2.253 1.813 1.00 0.00 N ATOM 407 CA ARG A 27 1.567 1.514 1.096 1.00 0.00 C ATOM 408 C ARG A 27 1.816 -0.005 1.168 1.00 0.00 C ATOM 409 O ARG A 27 0.887 -0.807 1.016 1.00 0.00 O ATOM 410 CB ARG A 27 1.515 2.001 -0.383 1.00 0.00 C ATOM 411 CG ARG A 27 0.343 1.478 -1.248 1.00 0.00 C ATOM 412 CD ARG A 27 -1.041 1.826 -0.661 1.00 0.00 C ATOM 413 NE ARG A 27 -1.220 3.278 -0.421 1.00 0.00 N ATOM 414 CZ ARG A 27 -1.589 3.840 0.745 1.00 0.00 C ATOM 415 NH1 ARG A 27 -1.791 3.101 1.831 1.00 0.00 N1+ ATOM 416 NH2 ARG A 27 -1.744 5.152 0.820 1.00 0.00 N ATOM 0 H ARG A 27 3.523 2.291 1.303 1.00 0.00 H new ATOM 0 HA ARG A 27 0.607 1.713 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.476 3.090 -0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.449 1.716 -0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.423 1.898 -2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.427 0.396 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.817 1.478 -1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.177 1.289 0.278 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.049 3.905 -1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.667 2.089 1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.070 3.545 2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.584 5.732 -0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.024 5.583 1.701 1.00 0.00 H new ATOM 430 N GLY A 28 3.075 -0.385 1.444 1.00 0.00 N ATOM 431 CA GLY A 28 3.541 -1.768 1.339 1.00 0.00 C ATOM 432 C GLY A 28 3.934 -2.118 -0.102 1.00 0.00 C ATOM 433 O GLY A 28 3.949 -1.221 -0.964 1.00 0.00 O ATOM 0 H GLY A 28 3.798 0.267 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.397 -1.916 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.757 -2.445 1.678 1.00 0.00 H new ATOM 437 N PRO A 29 4.313 -3.407 -0.390 1.00 0.00 N ATOM 438 CA PRO A 29 4.576 -3.893 -1.769 1.00 0.00 C ATOM 439 C PRO A 29 3.391 -3.620 -2.722 1.00 0.00 C ATOM 440 O PRO A 29 2.254 -4.051 -2.459 1.00 0.00 O ATOM 441 CB PRO A 29 4.817 -5.414 -1.577 1.00 0.00 C ATOM 442 CG PRO A 29 5.318 -5.522 -0.175 1.00 0.00 C ATOM 443 CD PRO A 29 4.557 -4.479 0.609 1.00 0.00 C ATOM 0 HA PRO A 29 5.420 -3.384 -2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.900 -5.985 -1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.545 -5.797 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.144 -6.520 0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.392 -5.342 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.624 -4.877 1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.135 -4.113 1.458 1.00 0.00 H new ATOM 451 N ALA A 30 3.688 -2.923 -3.824 1.00 0.00 N ATOM 452 CA ALA A 30 2.675 -2.409 -4.769 1.00 0.00 C ATOM 453 C ALA A 30 3.213 -2.416 -6.205 1.00 0.00 C ATOM 454 O ALA A 30 4.427 -2.302 -6.402 1.00 0.00 O ATOM 455 CB ALA A 30 2.246 -0.989 -4.358 1.00 0.00 C ATOM 0 H ALA A 30 4.645 -2.695 -4.093 1.00 0.00 H new ATOM 0 HA ALA A 30 1.804 -3.064 -4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.499 -0.617 -5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.821 -1.013 -3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.114 -0.329 -4.368 1.00 0.00 H new ATOM 461 N LYS A 31 2.286 -2.549 -7.177 1.00 0.00 N ATOM 462 CA LYS A 31 2.544 -2.539 -8.638 1.00 0.00 C ATOM 463 C LYS A 31 3.227 -3.841 -9.126 1.00 0.00 C ATOM 464 O LYS A 31 2.700 -4.537 -10.008 1.00 0.00 O ATOM 465 CB LYS A 31 3.335 -1.268 -9.081 1.00 0.00 C ATOM 466 CG LYS A 31 3.525 -1.118 -10.611 1.00 0.00 C ATOM 467 CD LYS A 31 4.302 0.161 -11.005 1.00 0.00 C ATOM 468 CE LYS A 31 5.724 0.205 -10.413 1.00 0.00 C ATOM 469 NZ LYS A 31 6.439 1.453 -10.776 1.00 0.00 N1+ ATOM 0 H LYS A 31 1.297 -2.671 -6.960 1.00 0.00 H new ATOM 0 HA LYS A 31 1.569 -2.497 -9.124 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.816 -0.386 -8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.317 -1.286 -8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.056 -1.990 -10.992 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.547 -1.105 -11.093 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.364 0.222 -12.092 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.746 1.036 -10.668 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.667 0.122 -9.328 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.292 -0.655 -10.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.391 1.442 -10.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.516 1.520 -11.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.912 2.273 -10.414 1.00 0.00 H new ATOM 483 N HIS A 32 4.399 -4.156 -8.551 1.00 0.00 N ATOM 484 CA HIS A 32 5.169 -5.374 -8.887 1.00 0.00 C ATOM 485 C HIS A 32 4.519 -6.642 -8.283 1.00 0.00 C ATOM 486 O HIS A 32 3.407 -6.596 -7.739 1.00 0.00 O ATOM 487 CB HIS A 32 6.655 -5.219 -8.442 1.00 0.00 C ATOM 488 CG HIS A 32 6.900 -5.186 -6.949 1.00 0.00 C ATOM 489 ND1 HIS A 32 7.187 -6.315 -6.210 1.00 0.00 N ATOM 490 CD2 HIS A 32 6.918 -4.158 -6.069 1.00 0.00 C ATOM 491 CE1 HIS A 32 7.366 -5.980 -4.951 1.00 0.00 C ATOM 492 NE2 HIS A 32 7.211 -4.679 -4.838 1.00 0.00 N ATOM 0 H HIS A 32 4.843 -3.576 -7.839 1.00 0.00 H new ATOM 0 HA HIS A 32 5.154 -5.498 -9.970 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.228 -6.043 -8.866 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.049 -4.300 -8.875 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.735 -3.118 -6.296 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.601 -6.659 -4.145 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.295 -4.145 -3.973 1.00 0.00 H new ATOM 501 N TYR A 33 5.236 -7.773 -8.363 1.00 0.00 N ATOM 502 CA TYR A 33 4.695 -9.105 -8.050 1.00 0.00 C ATOM 503 C TYR A 33 5.764 -9.944 -7.319 1.00 0.00 C ATOM 504 O TYR A 33 6.555 -10.662 -7.945 1.00 0.00 O ATOM 505 CB TYR A 33 4.191 -9.798 -9.373 1.00 0.00 C ATOM 506 CG TYR A 33 4.853 -9.246 -10.662 1.00 0.00 C ATOM 507 CD1 TYR A 33 6.207 -9.459 -10.922 1.00 0.00 C ATOM 508 CD2 TYR A 33 4.134 -8.475 -11.585 1.00 0.00 C ATOM 509 CE1 TYR A 33 6.807 -8.935 -12.041 1.00 0.00 C ATOM 510 CE2 TYR A 33 4.743 -7.961 -12.712 1.00 0.00 C ATOM 511 CZ TYR A 33 6.080 -8.193 -12.930 1.00 0.00 C ATOM 512 OH TYR A 33 6.697 -7.672 -14.042 1.00 0.00 O ATOM 0 H TYR A 33 6.215 -7.789 -8.649 1.00 0.00 H new ATOM 0 HA TYR A 33 3.839 -9.015 -7.382 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.384 -10.869 -9.307 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.111 -9.673 -9.449 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.794 -10.046 -10.231 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.086 -8.280 -11.412 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.858 -9.110 -12.219 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.171 -7.379 -13.420 1.00 0.00 H new ATOM 0 HH TYR A 33 6.044 -7.171 -14.574 1.00 0.00 H new ATOM 522 N MET A 34 5.808 -9.795 -5.990 1.00 0.00 N ATOM 523 CA MET A 34 6.646 -10.613 -5.105 1.00 0.00 C ATOM 524 C MET A 34 5.710 -11.516 -4.299 1.00 0.00 C ATOM 525 O MET A 34 4.732 -11.029 -3.712 1.00 0.00 O ATOM 526 CB MET A 34 7.491 -9.719 -4.148 1.00 0.00 C ATOM 527 CG MET A 34 8.364 -10.511 -3.149 1.00 0.00 C ATOM 528 SD MET A 34 9.304 -9.470 -2.002 1.00 0.00 S ATOM 529 CE MET A 34 10.395 -8.576 -3.104 1.00 0.00 C ATOM 0 H MET A 34 5.257 -9.095 -5.493 1.00 0.00 H new ATOM 0 HA MET A 34 7.347 -11.205 -5.694 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.136 -9.075 -4.746 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.819 -9.068 -3.589 1.00 0.00 H new ATOM 0 HG2 MET A 34 7.724 -11.180 -2.574 1.00 0.00 H new ATOM 0 HG3 MET A 34 9.059 -11.137 -3.708 1.00 0.00 H new ATOM 0 HE1 MET A 34 11.153 -8.053 -2.521 1.00 0.00 H new ATOM 0 HE2 MET A 34 10.880 -9.277 -3.783 1.00 0.00 H new ATOM 0 HE3 MET A 34 9.818 -7.853 -3.680 1.00 0.00 H new ATOM 539 N CYS A 35 5.998 -12.815 -4.272 1.00 0.00 N ATOM 540 CA CYS A 35 5.153 -13.795 -3.591 1.00 0.00 C ATOM 541 C CYS A 35 5.339 -13.677 -2.047 1.00 0.00 C ATOM 542 O CYS A 35 6.468 -13.790 -1.580 1.00 0.00 O ATOM 543 CB CYS A 35 5.509 -15.195 -4.089 1.00 0.00 C ATOM 544 SG CYS A 35 4.283 -16.442 -3.655 1.00 0.00 S ATOM 0 H CYS A 35 6.821 -13.218 -4.720 1.00 0.00 H new ATOM 0 HA CYS A 35 4.104 -13.603 -3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.622 -15.169 -5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.474 -15.485 -3.675 1.00 0.00 H new ATOM 549 N PRO A 36 4.241 -13.417 -1.258 1.00 0.00 N ATOM 550 CA PRO A 36 4.300 -13.167 0.221 1.00 0.00 C ATOM 551 C PRO A 36 5.178 -14.147 1.051 1.00 0.00 C ATOM 552 O PRO A 36 5.884 -13.709 1.974 1.00 0.00 O ATOM 553 CB PRO A 36 2.817 -13.262 0.638 1.00 0.00 C ATOM 554 CG PRO A 36 2.072 -12.770 -0.565 1.00 0.00 C ATOM 555 CD PRO A 36 2.843 -13.291 -1.759 1.00 0.00 C ATOM 0 HA PRO A 36 4.785 -12.212 0.423 1.00 0.00 H new ATOM 0 HB2 PRO A 36 2.538 -14.285 0.890 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.609 -12.649 1.515 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.046 -13.138 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.020 -11.681 -0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.453 -14.250 -2.099 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.782 -12.605 -2.604 1.00 0.00 H new ATOM 563 N ILE A 37 5.126 -15.459 0.745 1.00 0.00 N ATOM 564 CA ILE A 37 5.908 -16.468 1.483 1.00 0.00 C ATOM 565 C ILE A 37 7.286 -16.739 0.837 1.00 0.00 C ATOM 566 O ILE A 37 8.319 -16.645 1.506 1.00 0.00 O ATOM 567 CB ILE A 37 5.094 -17.812 1.532 1.00 0.00 C ATOM 568 CG1 ILE A 37 3.681 -17.596 2.161 1.00 0.00 C ATOM 569 CG2 ILE A 37 5.865 -18.909 2.294 1.00 0.00 C ATOM 570 CD1 ILE A 37 2.797 -18.829 2.136 1.00 0.00 C ATOM 0 H ILE A 37 4.552 -15.843 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 37 6.085 -16.077 2.485 1.00 0.00 H new ATOM 0 HB ILE A 37 4.960 -18.147 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.801 -17.269 3.194 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.177 -16.790 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.274 -19.825 2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.816 -19.099 1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.051 -18.580 3.316 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.834 -18.596 2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.644 -19.146 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.277 -19.632 2.695 1.00 0.00 H new ATOM 582 N CYS A 38 7.294 -17.075 -0.467 1.00 0.00 N ATOM 583 CA CYS A 38 8.511 -17.610 -1.127 1.00 0.00 C ATOM 584 C CYS A 38 9.229 -16.587 -2.040 1.00 0.00 C ATOM 585 O CYS A 38 10.400 -16.780 -2.378 1.00 0.00 O ATOM 586 CB CYS A 38 8.140 -18.880 -1.913 1.00 0.00 C ATOM 587 SG CYS A 38 7.397 -18.585 -3.546 1.00 0.00 S ATOM 0 H CYS A 38 6.485 -16.989 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 38 9.227 -17.845 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.038 -19.484 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.444 -19.469 -1.315 1.00 0.00 H new ATOM 592 N GLY A 39 8.509 -15.529 -2.459 1.00 0.00 N ATOM 593 CA GLY A 39 9.082 -14.404 -3.212 1.00 0.00 C ATOM 594 C GLY A 39 9.444 -14.687 -4.671 1.00 0.00 C ATOM 595 O GLY A 39 10.220 -13.933 -5.264 1.00 0.00 O ATOM 0 H GLY A 39 7.509 -15.433 -2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.371 -13.578 -3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.980 -14.067 -2.695 1.00 0.00 H new ATOM 599 N GLU A 40 8.887 -15.768 -5.246 1.00 0.00 N ATOM 600 CA GLU A 40 9.029 -16.078 -6.684 1.00 0.00 C ATOM 601 C GLU A 40 8.296 -15.030 -7.556 1.00 0.00 C ATOM 602 O GLU A 40 7.119 -14.731 -7.321 1.00 0.00 O ATOM 603 CB GLU A 40 8.502 -17.507 -6.982 1.00 0.00 C ATOM 604 CG GLU A 40 9.275 -18.614 -6.241 1.00 0.00 C ATOM 605 CD GLU A 40 8.756 -20.030 -6.541 1.00 0.00 C ATOM 606 OE1 GLU A 40 7.685 -20.400 -6.030 1.00 0.00 O ATOM 607 OE2 GLU A 40 9.405 -20.771 -7.294 1.00 0.00 O1- ATOM 0 H GLU A 40 8.328 -16.449 -4.732 1.00 0.00 H new ATOM 0 HA GLU A 40 10.088 -16.038 -6.938 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.449 -17.562 -6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.560 -17.690 -8.055 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.329 -18.556 -6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.214 -18.433 -5.168 1.00 0.00 H new ATOM 614 N ARG A 41 9.027 -14.466 -8.536 1.00 0.00 N ATOM 615 CA ARG A 41 8.523 -13.449 -9.480 1.00 0.00 C ATOM 616 C ARG A 41 7.870 -14.136 -10.692 1.00 0.00 C ATOM 617 O ARG A 41 8.423 -15.095 -11.249 1.00 0.00 O ATOM 618 CB ARG A 41 9.712 -12.523 -9.906 1.00 0.00 C ATOM 619 CG ARG A 41 9.393 -11.370 -10.913 1.00 0.00 C ATOM 620 CD ARG A 41 9.522 -11.778 -12.403 1.00 0.00 C ATOM 621 NE ARG A 41 9.140 -10.679 -13.311 1.00 0.00 N ATOM 622 CZ ARG A 41 8.834 -10.807 -14.613 1.00 0.00 C ATOM 623 NH1 ARG A 41 8.915 -11.982 -15.225 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 8.451 -9.746 -15.298 1.00 0.00 N ATOM 0 H ARG A 41 10.004 -14.709 -8.697 1.00 0.00 H new ATOM 0 HA ARG A 41 7.759 -12.834 -9.005 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.133 -12.078 -9.005 1.00 0.00 H new ATOM 0 HB3 ARG A 41 10.488 -13.150 -10.345 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.379 -11.014 -10.731 1.00 0.00 H new ATOM 0 HG3 ARG A 41 10.065 -10.534 -10.717 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.549 -12.078 -12.609 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.891 -12.645 -12.598 1.00 0.00 H new ATOM 0 HE ARG A 41 9.105 -9.740 -12.915 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.214 -12.808 -14.706 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.678 -12.059 -16.214 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.389 -8.837 -14.839 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.217 -9.835 -16.287 1.00 0.00 H new ATOM 638 N PHE A 42 6.693 -13.622 -11.090 1.00 0.00 N ATOM 639 CA PHE A 42 5.923 -14.096 -12.265 1.00 0.00 C ATOM 640 C PHE A 42 5.709 -12.929 -13.258 1.00 0.00 C ATOM 641 O PHE A 42 5.831 -11.782 -12.849 1.00 0.00 O ATOM 642 CB PHE A 42 4.573 -14.715 -11.793 1.00 0.00 C ATOM 643 CG PHE A 42 4.741 -16.140 -11.242 1.00 0.00 C ATOM 644 CD1 PHE A 42 5.326 -16.368 -9.995 1.00 0.00 C ATOM 645 CD2 PHE A 42 4.367 -17.249 -12.002 1.00 0.00 C ATOM 646 CE1 PHE A 42 5.518 -17.651 -9.524 1.00 0.00 C ATOM 647 CE2 PHE A 42 4.554 -18.534 -11.522 1.00 0.00 C ATOM 648 CZ PHE A 42 5.135 -18.735 -10.290 1.00 0.00 C ATOM 0 H PHE A 42 6.238 -12.852 -10.599 1.00 0.00 H new ATOM 0 HA PHE A 42 6.481 -14.874 -12.786 1.00 0.00 H new ATOM 0 HB2 PHE A 42 4.135 -14.080 -11.023 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.873 -14.732 -12.628 1.00 0.00 H new ATOM 0 HD1 PHE A 42 5.633 -15.528 -9.390 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.926 -17.103 -12.977 1.00 0.00 H new ATOM 0 HE1 PHE A 42 5.968 -17.808 -8.555 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.243 -19.381 -12.116 1.00 0.00 H new ATOM 0 HZ PHE A 42 5.291 -19.739 -9.923 1.00 0.00 H new ATOM 658 N PRO A 43 5.392 -13.200 -14.584 1.00 0.00 N ATOM 659 CA PRO A 43 5.264 -12.138 -15.631 1.00 0.00 C ATOM 660 C PRO A 43 4.229 -11.050 -15.282 1.00 0.00 C ATOM 661 O PRO A 43 4.351 -9.915 -15.743 1.00 0.00 O ATOM 662 CB PRO A 43 4.845 -12.926 -16.914 1.00 0.00 C ATOM 663 CG PRO A 43 4.303 -14.224 -16.394 1.00 0.00 C ATOM 664 CD PRO A 43 5.142 -14.539 -15.177 1.00 0.00 C ATOM 0 HA PRO A 43 6.196 -11.584 -15.745 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.093 -12.382 -17.486 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.695 -13.087 -17.577 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.248 -14.135 -16.134 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.382 -15.013 -17.142 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.616 -15.195 -14.484 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.072 -15.040 -15.447 1.00 0.00 H new ATOM 672 N SER A 44 3.228 -11.405 -14.454 1.00 0.00 N ATOM 673 CA SER A 44 2.133 -10.494 -14.073 1.00 0.00 C ATOM 674 C SER A 44 1.691 -10.775 -12.633 1.00 0.00 C ATOM 675 O SER A 44 1.975 -11.850 -12.077 1.00 0.00 O ATOM 676 CB SER A 44 0.936 -10.650 -15.042 1.00 0.00 C ATOM 677 OG SER A 44 1.328 -10.435 -16.389 1.00 0.00 O ATOM 0 H SER A 44 3.156 -12.330 -14.031 1.00 0.00 H new ATOM 0 HA SER A 44 2.496 -9.468 -14.136 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.511 -11.649 -14.940 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.153 -9.942 -14.772 1.00 0.00 H new ATOM 0 HG SER A 44 0.551 -10.542 -16.977 1.00 0.00 H new ATOM 683 N LEU A 45 0.976 -9.804 -12.045 1.00 0.00 N ATOM 684 CA LEU A 45 0.393 -9.902 -10.689 1.00 0.00 C ATOM 685 C LEU A 45 -1.024 -10.526 -10.818 1.00 0.00 C ATOM 686 O LEU A 45 -2.038 -9.971 -10.385 1.00 0.00 O ATOM 687 CB LEU A 45 0.373 -8.478 -10.027 1.00 0.00 C ATOM 688 CG LEU A 45 -0.084 -8.403 -8.528 1.00 0.00 C ATOM 689 CD1 LEU A 45 0.839 -9.244 -7.609 1.00 0.00 C ATOM 690 CD2 LEU A 45 -0.172 -6.930 -8.048 1.00 0.00 C ATOM 0 H LEU A 45 0.781 -8.913 -12.501 1.00 0.00 H new ATOM 0 HA LEU A 45 0.989 -10.544 -10.040 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.375 -8.056 -10.098 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.285 -7.839 -10.616 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.083 -8.835 -8.464 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.493 -9.169 -6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.814 -10.287 -7.925 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.860 -8.868 -7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.491 -6.905 -7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.806 -6.458 -8.139 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.894 -6.390 -8.661 1.00 0.00 H new ATOM 702 N LEU A 46 -1.061 -11.694 -11.462 1.00 0.00 N ATOM 703 CA LEU A 46 -2.286 -12.446 -11.761 1.00 0.00 C ATOM 704 C LEU A 46 -1.906 -13.924 -11.791 1.00 0.00 C ATOM 705 O LEU A 46 -2.485 -14.739 -11.090 1.00 0.00 O ATOM 706 CB LEU A 46 -2.874 -12.009 -13.133 1.00 0.00 C ATOM 707 CG LEU A 46 -4.217 -12.694 -13.555 1.00 0.00 C ATOM 708 CD1 LEU A 46 -5.392 -12.252 -12.648 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.538 -12.433 -15.046 1.00 0.00 C ATOM 0 H LEU A 46 -0.218 -12.158 -11.800 1.00 0.00 H new ATOM 0 HA LEU A 46 -3.049 -12.257 -11.006 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.031 -10.931 -13.112 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.130 -12.208 -13.904 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.087 -13.768 -13.424 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.307 -12.748 -12.971 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.177 -12.525 -11.615 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.520 -11.172 -12.719 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.476 -12.922 -15.307 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -4.628 -11.360 -15.216 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.736 -12.833 -15.666 1.00 0.00 H new ATOM 721 N THR A 47 -0.883 -14.223 -12.611 1.00 0.00 N ATOM 722 CA THR A 47 -0.187 -15.521 -12.616 1.00 0.00 C ATOM 723 C THR A 47 0.484 -15.784 -11.249 1.00 0.00 C ATOM 724 O THR A 47 0.559 -16.932 -10.785 1.00 0.00 O ATOM 725 CB THR A 47 0.882 -15.548 -13.756 1.00 0.00 C ATOM 726 OG1 THR A 47 1.777 -14.427 -13.611 1.00 0.00 O ATOM 727 CG2 THR A 47 0.238 -15.489 -15.152 1.00 0.00 C ATOM 0 H THR A 47 -0.513 -13.563 -13.295 1.00 0.00 H new ATOM 0 HA THR A 47 -0.919 -16.308 -12.796 1.00 0.00 H new ATOM 0 HB THR A 47 1.426 -16.489 -13.669 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.855 -13.958 -14.468 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.018 -15.510 -15.914 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.422 -16.346 -15.285 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.338 -14.569 -15.248 1.00 0.00 H new ATOM 735 N LEU A 48 0.957 -14.691 -10.618 1.00 0.00 N ATOM 736 CA LEU A 48 1.488 -14.693 -9.245 1.00 0.00 C ATOM 737 C LEU A 48 0.388 -15.133 -8.256 1.00 0.00 C ATOM 738 O LEU A 48 0.646 -15.950 -7.370 1.00 0.00 O ATOM 739 CB LEU A 48 2.050 -13.258 -8.922 1.00 0.00 C ATOM 740 CG LEU A 48 2.866 -13.035 -7.588 1.00 0.00 C ATOM 741 CD1 LEU A 48 1.971 -12.926 -6.325 1.00 0.00 C ATOM 742 CD2 LEU A 48 3.948 -14.122 -7.410 1.00 0.00 C ATOM 0 H LEU A 48 0.980 -13.770 -11.056 1.00 0.00 H new ATOM 0 HA LEU A 48 2.305 -15.408 -9.146 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.691 -12.961 -9.753 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.205 -12.569 -8.909 1.00 0.00 H new ATOM 0 HG LEU A 48 3.356 -12.067 -7.694 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.598 -12.774 -5.447 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.289 -12.083 -6.434 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.397 -13.845 -6.206 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.494 -13.944 -6.484 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.475 -15.103 -7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.640 -14.088 -8.251 1.00 0.00 H new ATOM 754 N THR A 49 -0.837 -14.603 -8.454 1.00 0.00 N ATOM 755 CA THR A 49 -2.002 -14.867 -7.583 1.00 0.00 C ATOM 756 C THR A 49 -2.432 -16.351 -7.659 1.00 0.00 C ATOM 757 O THR A 49 -2.683 -16.994 -6.629 1.00 0.00 O ATOM 758 CB THR A 49 -3.198 -13.943 -7.990 1.00 0.00 C ATOM 759 OG1 THR A 49 -2.738 -12.592 -8.123 1.00 0.00 O ATOM 760 CG2 THR A 49 -4.348 -13.990 -6.969 1.00 0.00 C ATOM 0 H THR A 49 -1.047 -13.974 -9.229 1.00 0.00 H new ATOM 0 HA THR A 49 -1.711 -14.649 -6.555 1.00 0.00 H new ATOM 0 HB THR A 49 -3.584 -14.311 -8.941 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.487 -12.015 -8.380 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.153 -13.332 -7.297 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.723 -15.010 -6.890 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.984 -13.661 -5.996 1.00 0.00 H new ATOM 768 N GLU A 50 -2.491 -16.865 -8.907 1.00 0.00 N ATOM 769 CA GLU A 50 -2.786 -18.278 -9.211 1.00 0.00 C ATOM 770 C GLU A 50 -1.810 -19.213 -8.472 1.00 0.00 C ATOM 771 O GLU A 50 -2.231 -20.193 -7.855 1.00 0.00 O ATOM 772 CB GLU A 50 -2.695 -18.532 -10.736 1.00 0.00 C ATOM 773 CG GLU A 50 -3.596 -17.643 -11.613 1.00 0.00 C ATOM 774 CD GLU A 50 -5.098 -17.785 -11.300 1.00 0.00 C ATOM 775 OE1 GLU A 50 -5.751 -18.683 -11.871 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 -5.627 -17.008 -10.485 1.00 0.00 O ATOM 0 H GLU A 50 -2.332 -16.300 -9.741 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.800 -18.490 -8.871 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.660 -18.391 -11.049 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.946 -19.575 -10.928 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.303 -16.601 -11.481 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.427 -17.891 -12.661 1.00 0.00 H new ATOM 783 N HIS A 51 -0.510 -18.869 -8.533 1.00 0.00 N ATOM 784 CA HIS A 51 0.550 -19.622 -7.852 1.00 0.00 C ATOM 785 C HIS A 51 0.411 -19.505 -6.313 1.00 0.00 C ATOM 786 O HIS A 51 0.600 -20.489 -5.585 1.00 0.00 O ATOM 787 CB HIS A 51 1.942 -19.111 -8.335 1.00 0.00 C ATOM 788 CG HIS A 51 3.074 -19.371 -7.377 1.00 0.00 C ATOM 789 ND1 HIS A 51 3.561 -20.615 -7.085 1.00 0.00 N ATOM 790 CD2 HIS A 51 3.723 -18.515 -6.556 1.00 0.00 C ATOM 791 CE1 HIS A 51 4.466 -20.480 -6.115 1.00 0.00 C ATOM 792 NE2 HIS A 51 4.596 -19.221 -5.741 1.00 0.00 N ATOM 0 H HIS A 51 -0.169 -18.062 -9.056 1.00 0.00 H new ATOM 0 HA HIS A 51 0.457 -20.678 -8.105 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.176 -19.583 -9.289 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.877 -18.038 -8.517 1.00 0.00 H new ATOM 0 HD1 HIS A 51 3.282 -21.490 -7.530 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.583 -17.444 -6.537 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.024 -21.300 -5.688 1.00 0.00 H new ATOM 800 N LYS A 52 0.070 -18.295 -5.860 1.00 0.00 N ATOM 801 CA LYS A 52 0.102 -17.907 -4.441 1.00 0.00 C ATOM 802 C LYS A 52 -0.903 -18.740 -3.624 1.00 0.00 C ATOM 803 O LYS A 52 -0.561 -19.271 -2.569 1.00 0.00 O ATOM 804 CB LYS A 52 -0.168 -16.367 -4.342 1.00 0.00 C ATOM 805 CG LYS A 52 0.181 -15.670 -2.993 1.00 0.00 C ATOM 806 CD LYS A 52 -0.890 -15.821 -1.890 1.00 0.00 C ATOM 807 CE LYS A 52 -2.258 -15.261 -2.311 1.00 0.00 C ATOM 808 NZ LYS A 52 -3.210 -15.225 -1.177 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.241 -17.544 -6.476 1.00 0.00 H new ATOM 0 HA LYS A 52 1.082 -18.114 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.396 -15.873 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.224 -16.195 -4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.123 -16.076 -2.623 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.343 -14.608 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.997 -16.875 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.553 -15.307 -0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.131 -14.255 -2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.671 -15.874 -3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.121 -14.841 -1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.350 -16.188 -0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.828 -14.620 -0.422 1.00 0.00 H new ATOM 822 N VAL A 53 -2.131 -18.881 -4.136 1.00 0.00 N ATOM 823 CA VAL A 53 -3.204 -19.614 -3.446 1.00 0.00 C ATOM 824 C VAL A 53 -2.956 -21.146 -3.469 1.00 0.00 C ATOM 825 O VAL A 53 -3.326 -21.865 -2.535 1.00 0.00 O ATOM 826 CB VAL A 53 -4.606 -19.276 -4.079 1.00 0.00 C ATOM 827 CG1 VAL A 53 -4.973 -17.783 -3.873 1.00 0.00 C ATOM 828 CG2 VAL A 53 -4.660 -19.646 -5.581 1.00 0.00 C ATOM 0 H VAL A 53 -2.410 -18.493 -5.037 1.00 0.00 H new ATOM 0 HA VAL A 53 -3.203 -19.292 -2.405 1.00 0.00 H new ATOM 0 HB VAL A 53 -5.346 -19.884 -3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.946 -17.582 -4.321 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.012 -17.562 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -4.219 -17.154 -4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.643 -19.398 -5.982 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -3.896 -19.087 -6.121 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.479 -20.714 -5.699 1.00 0.00 H new ATOM 838 N THR A 54 -2.314 -21.622 -4.552 1.00 0.00 N ATOM 839 CA THR A 54 -2.013 -23.059 -4.753 1.00 0.00 C ATOM 840 C THR A 54 -0.665 -23.488 -4.116 1.00 0.00 C ATOM 841 O THR A 54 -0.103 -24.514 -4.516 1.00 0.00 O ATOM 842 CB THR A 54 -2.049 -23.423 -6.282 1.00 0.00 C ATOM 843 OG1 THR A 54 -1.083 -22.647 -7.002 1.00 0.00 O ATOM 844 CG2 THR A 54 -3.442 -23.194 -6.899 1.00 0.00 C ATOM 0 H THR A 54 -1.988 -21.026 -5.313 1.00 0.00 H new ATOM 0 HA THR A 54 -2.792 -23.619 -4.236 1.00 0.00 H new ATOM 0 HB THR A 54 -1.811 -24.484 -6.362 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.491 -21.804 -7.292 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.420 -23.459 -7.956 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.174 -23.816 -6.385 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.719 -22.145 -6.793 1.00 0.00 H new ATOM 852 N HIS A 55 -0.162 -22.707 -3.123 1.00 0.00 N ATOM 853 CA HIS A 55 1.024 -23.080 -2.305 1.00 0.00 C ATOM 854 C HIS A 55 0.807 -24.466 -1.618 1.00 0.00 C ATOM 855 O HIS A 55 0.080 -24.523 -0.608 1.00 0.00 O ATOM 856 CB HIS A 55 1.335 -21.961 -1.238 1.00 0.00 C ATOM 857 CG HIS A 55 2.556 -21.128 -1.532 1.00 0.00 C ATOM 858 ND1 HIS A 55 3.696 -21.142 -0.760 1.00 0.00 N ATOM 859 CD2 HIS A 55 2.783 -20.238 -2.518 1.00 0.00 C ATOM 860 CE1 HIS A 55 4.561 -20.276 -1.295 1.00 0.00 C ATOM 861 NE2 HIS A 55 4.054 -19.697 -2.360 1.00 0.00 N ATOM 862 OXT HIS A 55 1.346 -25.490 -2.097 1.00 0.00 O ATOM 0 H HIS A 55 -0.565 -21.805 -2.868 1.00 0.00 H new ATOM 0 HA HIS A 55 1.886 -23.165 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.471 -21.300 -1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.461 -22.433 -0.264 1.00 0.00 H new ATOM 0 HD1 HIS A 55 3.852 -21.712 0.072 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.088 -19.985 -3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.548 -20.078 -0.903 1.00 0.00 H new TER 870 HIS A 55 HETATM 871 ZN ZN A 101 4.853 9.942 5.315 1.00 0.00 ZN HETATM 872 ZN ZN A 102 5.057 -18.603 -3.811 1.00 0.00 ZN