USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 407 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot -10:sc= -2.42! USER MOD Set 1.2: A 44 CYS SG : rot -45:sc= 0.471 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -6.43! K(o=-13!,f=-11) USER MOD Set 1.4: A 61 SER OG : rot 150:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.74! C(o=-13!,f=-13!) USER MOD Set 2.1: A 10 CYS SG : rot 130:sc= -0.841 USER MOD Set 2.2: A 13 CYS SG : rot -34:sc= -0.534 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -0.347 K(o=-6.8,f=-8.5) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -5.09! C(o=-6.8!,f=-7.3!) USER MOD Single : A 9 GLN : amide:sc= -5.06! K(o=-5.1!,f=-2.6) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 35:sc= 0.899 USER MOD Single : A 19 GLN : amide:sc= -0.0926 X(o=-0.093,f=-0.0016) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0564) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 27 GLN : amide:sc= -0.0182 K(o=-0.018,f=-1.3!) USER MOD Single : A 29 LYS NZ :NH3+ -156:sc= -0.0147 (180deg=-0.284) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= 0.0777 (180deg=-0.0339) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -11.033 -11.451 9.620 1.00 0.00 N ATOM 60 CA GLY A 7 -11.108 -10.002 9.584 1.00 0.00 C ATOM 61 C GLY A 7 -11.325 -9.467 8.182 1.00 0.00 C ATOM 62 O GLY A 7 -11.058 -10.158 7.198 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.922 -9.667 10.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.187 -9.583 9.991 1.00 0.00 H new ATOM 66 N LEU A 8 -11.813 -8.235 8.090 1.00 0.00 N ATOM 67 CA LEU A 8 -12.068 -7.608 6.798 1.00 0.00 C ATOM 68 C LEU A 8 -10.783 -7.038 6.205 1.00 0.00 C ATOM 69 O LEU A 8 -9.975 -6.438 6.914 1.00 0.00 O ATOM 70 CB LEU A 8 -13.111 -6.498 6.944 1.00 0.00 C ATOM 71 CG LEU A 8 -14.430 -6.900 7.605 1.00 0.00 C ATOM 72 CD1 LEU A 8 -15.150 -5.675 8.146 1.00 0.00 C ATOM 73 CD2 LEU A 8 -15.314 -7.649 6.619 1.00 0.00 C ATOM 0 H LEU A 8 -12.040 -7.651 8.895 1.00 0.00 H new ATOM 0 HA LEU A 8 -12.451 -8.372 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -12.670 -5.686 7.523 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -13.330 -6.100 5.953 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.209 -7.564 8.440 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.087 -5.980 8.613 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.520 -5.180 8.885 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.360 -4.986 7.328 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -16.248 -7.927 7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -15.528 -7.009 5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.800 -8.548 6.280 1.00 0.00 H new ATOM 85 N GLN A 9 -10.602 -7.229 4.902 1.00 0.00 N ATOM 86 CA GLN A 9 -9.416 -6.732 4.215 1.00 0.00 C ATOM 87 C GLN A 9 -9.783 -5.641 3.215 1.00 0.00 C ATOM 88 O GLN A 9 -10.689 -5.811 2.399 1.00 0.00 O ATOM 89 CB GLN A 9 -8.699 -7.878 3.498 1.00 0.00 C ATOM 90 CG GLN A 9 -7.345 -7.487 2.928 1.00 0.00 C ATOM 91 CD GLN A 9 -6.210 -7.724 3.905 1.00 0.00 C ATOM 92 OE1 GLN A 9 -5.966 -8.855 4.328 1.00 0.00 O ATOM 93 NE2 GLN A 9 -5.509 -6.657 4.270 1.00 0.00 N ATOM 0 H GLN A 9 -11.261 -7.724 4.301 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.747 -6.304 4.961 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.565 -8.705 4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.333 -8.243 2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.160 -8.057 2.017 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.364 -6.434 2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.746 -5.739 3.895 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.734 -6.756 4.926 1.00 0.00 H new ATOM 102 N CYS A 10 -9.073 -4.519 3.284 1.00 0.00 N ATOM 103 CA CYS A 10 -9.324 -3.399 2.386 1.00 0.00 C ATOM 104 C CYS A 10 -8.724 -3.662 1.008 1.00 0.00 C ATOM 105 O CYS A 10 -7.736 -4.383 0.878 1.00 0.00 O ATOM 106 CB CYS A 10 -8.742 -2.110 2.970 1.00 0.00 C ATOM 107 SG CYS A 10 -8.527 -0.773 1.752 1.00 0.00 S ATOM 0 H CYS A 10 -8.319 -4.362 3.953 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.403 -3.287 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.395 -1.758 3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.776 -2.333 3.423 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.058 0.321 2.211 1.00 0.00 H new ATOM 112 N GLU A 11 -9.330 -3.071 -0.018 1.00 0.00 N ATOM 113 CA GLU A 11 -8.856 -3.243 -1.386 1.00 0.00 C ATOM 114 C GLU A 11 -7.996 -2.058 -1.816 1.00 0.00 C ATOM 115 O GLU A 11 -7.052 -2.212 -2.592 1.00 0.00 O ATOM 116 CB GLU A 11 -10.039 -3.402 -2.343 1.00 0.00 C ATOM 117 CG GLU A 11 -10.869 -2.138 -2.501 1.00 0.00 C ATOM 118 CD GLU A 11 -12.036 -2.322 -3.451 1.00 0.00 C ATOM 119 OE1 GLU A 11 -11.876 -3.046 -4.456 1.00 0.00 O ATOM 120 OE2 GLU A 11 -13.110 -1.741 -3.189 1.00 0.00 O ATOM 0 H GLU A 11 -10.149 -2.470 0.073 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.246 -4.145 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.666 -3.706 -3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.681 -4.206 -1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.245 -1.830 -1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.232 -1.333 -2.866 1.00 0.00 H new ATOM 127 N ILE A 12 -8.329 -0.877 -1.307 1.00 0.00 N ATOM 128 CA ILE A 12 -7.587 0.333 -1.637 1.00 0.00 C ATOM 129 C ILE A 12 -6.106 0.176 -1.311 1.00 0.00 C ATOM 130 O ILE A 12 -5.266 0.094 -2.208 1.00 0.00 O ATOM 131 CB ILE A 12 -8.140 1.557 -0.883 1.00 0.00 C ATOM 132 CG1 ILE A 12 -9.644 1.699 -1.131 1.00 0.00 C ATOM 133 CG2 ILE A 12 -7.406 2.819 -1.310 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.009 1.781 -2.596 1.00 0.00 C ATOM 0 H ILE A 12 -9.108 -0.732 -0.664 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.706 0.493 -2.709 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.979 1.411 0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.160 0.849 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.005 2.594 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.808 3.675 -0.768 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.344 2.715 -1.087 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.539 2.972 -2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.090 1.880 -2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.522 2.647 -3.044 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.679 0.875 -3.104 1.00 0.00 H new ATOM 146 N CYS A 13 -5.791 0.135 -0.020 1.00 0.00 N ATOM 147 CA CYS A 13 -4.411 -0.014 0.426 1.00 0.00 C ATOM 148 C CYS A 13 -4.105 -1.468 0.772 1.00 0.00 C ATOM 149 O CYS A 13 -3.062 -2.001 0.395 1.00 0.00 O ATOM 150 CB CYS A 13 -4.148 0.877 1.642 1.00 0.00 C ATOM 151 SG CYS A 13 -5.152 0.458 3.103 1.00 0.00 S ATOM 0 H CYS A 13 -6.473 0.203 0.735 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.756 0.292 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.093 0.808 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.341 1.914 1.367 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.319 0.031 2.720 1.00 0.00 H new ATOM 156 N GLY A 14 -5.023 -2.105 1.493 1.00 0.00 N ATOM 157 CA GLY A 14 -4.833 -3.492 1.878 1.00 0.00 C ATOM 158 C GLY A 14 -4.796 -3.676 3.382 1.00 0.00 C ATOM 159 O GLY A 14 -4.198 -4.628 3.884 1.00 0.00 O ATOM 0 H GLY A 14 -5.894 -1.686 1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.639 -4.095 1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.903 -3.861 1.447 1.00 0.00 H new ATOM 163 N PHE A 15 -5.437 -2.763 4.104 1.00 0.00 N ATOM 164 CA PHE A 15 -5.473 -2.827 5.561 1.00 0.00 C ATOM 165 C PHE A 15 -6.422 -3.925 6.033 1.00 0.00 C ATOM 166 O PHE A 15 -7.114 -4.552 5.231 1.00 0.00 O ATOM 167 CB PHE A 15 -5.905 -1.479 6.142 1.00 0.00 C ATOM 168 CG PHE A 15 -5.670 -1.361 7.621 1.00 0.00 C ATOM 169 CD1 PHE A 15 -4.384 -1.274 8.127 1.00 0.00 C ATOM 170 CD2 PHE A 15 -6.737 -1.338 8.505 1.00 0.00 C ATOM 171 CE1 PHE A 15 -4.165 -1.165 9.487 1.00 0.00 C ATOM 172 CE2 PHE A 15 -6.524 -1.229 9.866 1.00 0.00 C ATOM 173 CZ PHE A 15 -5.236 -1.143 10.358 1.00 0.00 C ATOM 0 H PHE A 15 -5.939 -1.970 3.704 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.469 -3.061 5.915 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.364 -0.682 5.631 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.965 -1.327 5.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.542 -1.292 7.451 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.746 -1.406 8.126 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.157 -1.097 9.868 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.364 -1.211 10.545 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.067 -1.059 11.421 1.00 0.00 H new ATOM 183 N THR A 16 -6.448 -4.153 7.343 1.00 0.00 N ATOM 184 CA THR A 16 -7.309 -5.176 7.923 1.00 0.00 C ATOM 185 C THR A 16 -8.100 -4.623 9.103 1.00 0.00 C ATOM 186 O THR A 16 -7.540 -3.980 9.992 1.00 0.00 O ATOM 187 CB THR A 16 -6.495 -6.396 8.393 1.00 0.00 C ATOM 188 OG1 THR A 16 -5.194 -5.981 8.824 1.00 0.00 O ATOM 189 CG2 THR A 16 -6.362 -7.420 7.275 1.00 0.00 C ATOM 0 H THR A 16 -5.883 -3.643 8.022 1.00 0.00 H new ATOM 0 HA THR A 16 -7.999 -5.489 7.140 1.00 0.00 H new ATOM 0 HB THR A 16 -7.023 -6.858 9.227 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.684 -6.762 9.123 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.783 -8.273 7.630 1.00 0.00 H new ATOM 0 HG22 THR A 16 -7.353 -7.756 6.969 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.854 -6.966 6.424 1.00 0.00 H new ATOM 197 N CYS A 17 -9.404 -4.877 9.106 1.00 0.00 N ATOM 198 CA CYS A 17 -10.273 -4.404 10.178 1.00 0.00 C ATOM 199 C CYS A 17 -11.339 -5.443 10.512 1.00 0.00 C ATOM 200 O CYS A 17 -12.025 -5.950 9.625 1.00 0.00 O ATOM 201 CB CYS A 17 -10.936 -3.085 9.781 1.00 0.00 C ATOM 202 SG CYS A 17 -9.847 -1.646 9.900 1.00 0.00 S ATOM 0 H CYS A 17 -9.883 -5.408 8.378 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.660 -4.241 11.064 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.300 -3.168 8.757 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.806 -2.922 10.417 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.634 -1.992 9.584 1.00 0.00 H new ATOM 208 N ARG A 18 -11.471 -5.755 11.797 1.00 0.00 N ATOM 209 CA ARG A 18 -12.451 -6.736 12.248 1.00 0.00 C ATOM 210 C ARG A 18 -13.871 -6.214 12.052 1.00 0.00 C ATOM 211 O ARG A 18 -14.643 -6.769 11.271 1.00 0.00 O ATOM 212 CB ARG A 18 -12.221 -7.078 13.722 1.00 0.00 C ATOM 213 CG ARG A 18 -11.145 -8.129 13.942 1.00 0.00 C ATOM 214 CD ARG A 18 -11.676 -9.531 13.689 1.00 0.00 C ATOM 215 NE ARG A 18 -12.246 -10.126 14.895 1.00 0.00 N ATOM 216 CZ ARG A 18 -12.953 -11.251 14.896 1.00 0.00 C ATOM 217 NH1 ARG A 18 -13.174 -11.899 13.761 1.00 0.00 N ATOM 218 NH2 ARG A 18 -13.439 -11.729 16.035 1.00 0.00 N ATOM 0 H ARG A 18 -10.912 -5.343 12.544 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.327 -7.638 11.649 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.945 -6.170 14.258 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.157 -7.432 14.155 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.302 -7.933 13.279 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.770 -8.059 14.963 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.436 -9.495 12.908 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.869 -10.163 13.320 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.093 -9.652 15.785 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.801 -11.534 12.885 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.717 -12.762 13.764 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.270 -11.233 16.910 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.982 -12.593 16.035 1.00 0.00 H new ATOM 232 N GLN A 19 -14.208 -5.145 12.767 1.00 0.00 N ATOM 233 CA GLN A 19 -15.536 -4.551 12.672 1.00 0.00 C ATOM 234 C GLN A 19 -15.705 -3.805 11.352 1.00 0.00 C ATOM 235 O GLN A 19 -14.826 -3.050 10.936 1.00 0.00 O ATOM 236 CB GLN A 19 -15.776 -3.598 13.844 1.00 0.00 C ATOM 237 CG GLN A 19 -15.699 -4.273 15.203 1.00 0.00 C ATOM 238 CD GLN A 19 -17.022 -4.876 15.632 1.00 0.00 C ATOM 239 OE1 GLN A 19 -17.119 -6.078 15.879 1.00 0.00 O ATOM 240 NE2 GLN A 19 -18.051 -4.041 15.724 1.00 0.00 N ATOM 0 H GLN A 19 -13.580 -4.673 13.418 1.00 0.00 H new ATOM 0 HA GLN A 19 -16.270 -5.356 12.711 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.040 -2.795 13.805 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -16.757 -3.137 13.732 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.940 -5.055 15.173 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -15.377 -3.545 15.948 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -17.926 -3.052 15.510 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -18.966 -4.389 16.009 1.00 0.00 H new ATOM 249 N LYS A 20 -16.841 -4.023 10.697 1.00 0.00 N ATOM 250 CA LYS A 20 -17.127 -3.371 9.424 1.00 0.00 C ATOM 251 C LYS A 20 -17.004 -1.856 9.549 1.00 0.00 C ATOM 252 O LYS A 20 -16.303 -1.215 8.766 1.00 0.00 O ATOM 253 CB LYS A 20 -18.532 -3.742 8.943 1.00 0.00 C ATOM 254 CG LYS A 20 -18.791 -3.383 7.490 1.00 0.00 C ATOM 255 CD LYS A 20 -18.231 -4.436 6.548 1.00 0.00 C ATOM 256 CE LYS A 20 -18.411 -4.033 5.092 1.00 0.00 C ATOM 257 NZ LYS A 20 -19.848 -3.983 4.704 1.00 0.00 N ATOM 0 H LYS A 20 -17.578 -4.646 11.027 1.00 0.00 H new ATOM 0 HA LYS A 20 -16.396 -3.718 8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -18.682 -4.813 9.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -19.267 -3.237 9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -19.863 -3.279 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -18.339 -2.416 7.267 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.172 -4.586 6.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.730 -5.389 6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.956 -3.056 4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.886 -4.742 4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.925 -3.839 3.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.309 -4.878 4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.314 -3.197 5.200 1.00 0.00 H new ATOM 271 N ALA A 21 -17.688 -1.290 10.538 1.00 0.00 N ATOM 272 CA ALA A 21 -17.652 0.149 10.766 1.00 0.00 C ATOM 273 C ALA A 21 -16.256 0.709 10.518 1.00 0.00 C ATOM 274 O ALA A 21 -16.066 1.572 9.660 1.00 0.00 O ATOM 275 CB ALA A 21 -18.107 0.470 12.182 1.00 0.00 C ATOM 0 H ALA A 21 -18.274 -1.806 11.194 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.335 0.621 10.060 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -18.075 1.548 12.339 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.126 0.112 12.327 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.446 -0.020 12.897 1.00 0.00 H new ATOM 281 N SER A 22 -15.281 0.214 11.274 1.00 0.00 N ATOM 282 CA SER A 22 -13.902 0.669 11.139 1.00 0.00 C ATOM 283 C SER A 22 -13.468 0.660 9.676 1.00 0.00 C ATOM 284 O SER A 22 -13.001 1.670 9.148 1.00 0.00 O ATOM 285 CB SER A 22 -12.967 -0.216 11.965 1.00 0.00 C ATOM 286 OG SER A 22 -13.024 0.126 13.339 1.00 0.00 O ATOM 0 H SER A 22 -15.421 -0.502 11.987 1.00 0.00 H new ATOM 0 HA SER A 22 -13.845 1.692 11.511 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.243 -1.263 11.836 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.945 -0.109 11.602 1.00 0.00 H new ATOM 0 HG SER A 22 -12.419 -0.455 13.846 1.00 0.00 H new ATOM 292 N LEU A 23 -13.625 -0.488 9.026 1.00 0.00 N ATOM 293 CA LEU A 23 -13.250 -0.631 7.624 1.00 0.00 C ATOM 294 C LEU A 23 -13.901 0.455 6.773 1.00 0.00 C ATOM 295 O LEU A 23 -13.229 1.142 6.005 1.00 0.00 O ATOM 296 CB LEU A 23 -13.655 -2.012 7.105 1.00 0.00 C ATOM 297 CG LEU A 23 -13.170 -2.370 5.700 1.00 0.00 C ATOM 298 CD1 LEU A 23 -11.699 -2.754 5.724 1.00 0.00 C ATOM 299 CD2 LEU A 23 -14.009 -3.498 5.118 1.00 0.00 C ATOM 0 H LEU A 23 -14.010 -1.333 9.448 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.168 -0.525 7.551 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.280 -2.763 7.800 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -14.743 -2.079 7.120 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.284 -1.493 5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -11.372 -3.005 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.110 -1.916 6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -11.559 -3.616 6.376 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -13.650 -3.740 4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -13.927 -4.378 5.755 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.052 -3.185 5.063 1.00 0.00 H new ATOM 311 N ASN A 24 -15.214 0.605 6.917 1.00 0.00 N ATOM 312 CA ASN A 24 -15.956 1.608 6.162 1.00 0.00 C ATOM 313 C ASN A 24 -15.352 2.995 6.362 1.00 0.00 C ATOM 314 O ASN A 24 -15.066 3.703 5.396 1.00 0.00 O ATOM 315 CB ASN A 24 -17.425 1.614 6.588 1.00 0.00 C ATOM 316 CG ASN A 24 -18.355 1.996 5.453 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.023 2.840 4.621 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.528 1.374 5.414 1.00 0.00 N ATOM 0 H ASN A 24 -15.786 0.045 7.549 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.892 1.351 5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.697 0.626 6.960 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -17.558 2.313 7.414 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.195 1.590 4.673 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.762 0.681 6.125 1.00 0.00 H new ATOM 325 N TRP A 25 -15.161 3.375 7.619 1.00 0.00 N ATOM 326 CA TRP A 25 -14.590 4.678 7.946 1.00 0.00 C ATOM 327 C TRP A 25 -13.151 4.780 7.453 1.00 0.00 C ATOM 328 O TRP A 25 -12.645 5.876 7.208 1.00 0.00 O ATOM 329 CB TRP A 25 -14.643 4.917 9.456 1.00 0.00 C ATOM 330 CG TRP A 25 -14.281 6.317 9.848 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.062 6.918 9.708 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.144 7.290 10.447 1.00 0.00 C ATOM 333 NE1 TRP A 25 -13.116 8.206 10.184 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.382 8.459 10.642 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.486 7.288 10.836 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.920 9.611 11.209 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -17.018 8.432 11.399 1.00 0.00 C ATOM 338 CH2 TRP A 25 -16.236 9.581 11.581 1.00 0.00 C ATOM 0 H TRP A 25 -15.393 2.801 8.429 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.182 5.443 7.444 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.647 4.694 9.817 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -13.965 4.222 9.951 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -12.185 6.450 9.286 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.339 8.867 10.195 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.097 6.408 10.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -14.319 10.497 11.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -18.054 8.441 11.704 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.681 10.460 12.024 1.00 0.00 H new ATOM 349 N HIS A 26 -12.496 3.633 7.308 1.00 0.00 N ATOM 350 CA HIS A 26 -11.114 3.594 6.843 1.00 0.00 C ATOM 351 C HIS A 26 -11.053 3.636 5.319 1.00 0.00 C ATOM 352 O HIS A 26 -9.998 3.891 4.739 1.00 0.00 O ATOM 353 CB HIS A 26 -10.415 2.336 7.359 1.00 0.00 C ATOM 354 CG HIS A 26 -9.354 1.820 6.437 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.022 2.159 6.556 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.434 0.983 5.376 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.330 1.554 5.608 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.163 0.834 4.878 1.00 0.00 N ATOM 0 H HIS A 26 -12.900 2.718 7.506 1.00 0.00 H new ATOM 0 HA HIS A 26 -10.600 4.472 7.234 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.968 2.551 8.330 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.159 1.555 7.516 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.331 0.519 4.993 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.264 1.634 5.455 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.904 0.261 4.075 1.00 0.00 H new ATOM 366 N GLN A 27 -12.190 3.383 4.679 1.00 0.00 N ATOM 367 CA GLN A 27 -12.264 3.391 3.222 1.00 0.00 C ATOM 368 C GLN A 27 -12.647 4.773 2.704 1.00 0.00 C ATOM 369 O GLN A 27 -11.944 5.353 1.876 1.00 0.00 O ATOM 370 CB GLN A 27 -13.276 2.352 2.737 1.00 0.00 C ATOM 371 CG GLN A 27 -12.711 0.943 2.659 1.00 0.00 C ATOM 372 CD GLN A 27 -13.642 -0.020 1.948 1.00 0.00 C ATOM 373 OE1 GLN A 27 -14.494 0.390 1.160 1.00 0.00 O ATOM 374 NE2 GLN A 27 -13.483 -1.310 2.224 1.00 0.00 N ATOM 0 H GLN A 27 -13.072 3.170 5.145 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.278 3.138 2.831 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.135 2.353 3.408 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.640 2.644 1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.753 0.968 2.139 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.517 0.577 3.667 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.764 -1.605 2.884 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.080 -2.005 1.776 1.00 0.00 H new ATOM 383 N ARG A 28 -13.766 5.295 3.196 1.00 0.00 N ATOM 384 CA ARG A 28 -14.244 6.608 2.780 1.00 0.00 C ATOM 385 C ARG A 28 -13.112 7.631 2.805 1.00 0.00 C ATOM 386 O ARG A 28 -13.069 8.546 1.982 1.00 0.00 O ATOM 387 CB ARG A 28 -15.383 7.071 3.690 1.00 0.00 C ATOM 388 CG ARG A 28 -15.003 7.131 5.160 1.00 0.00 C ATOM 389 CD ARG A 28 -16.184 7.542 6.025 1.00 0.00 C ATOM 390 NE ARG A 28 -17.178 6.477 6.137 1.00 0.00 N ATOM 391 CZ ARG A 28 -18.475 6.698 6.320 1.00 0.00 C ATOM 392 NH1 ARG A 28 -18.933 7.939 6.411 1.00 0.00 N ATOM 393 NH2 ARG A 28 -19.316 5.677 6.412 1.00 0.00 N ATOM 0 H ARG A 28 -14.358 4.829 3.883 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.614 6.525 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.715 8.058 3.369 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.230 6.396 3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.637 6.156 5.482 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.186 7.840 5.297 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.828 7.812 7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.651 8.431 5.602 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.858 5.511 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.289 8.727 6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.929 8.106 6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.967 4.721 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.312 5.848 6.553 1.00 0.00 H new ATOM 407 N LYS A 29 -12.196 7.470 3.754 1.00 0.00 N ATOM 408 CA LYS A 29 -11.063 8.377 3.887 1.00 0.00 C ATOM 409 C LYS A 29 -10.175 8.324 2.648 1.00 0.00 C ATOM 410 O LYS A 29 -9.656 9.347 2.199 1.00 0.00 O ATOM 411 CB LYS A 29 -10.243 8.024 5.130 1.00 0.00 C ATOM 412 CG LYS A 29 -9.136 7.019 4.863 1.00 0.00 C ATOM 413 CD LYS A 29 -8.135 6.975 6.005 1.00 0.00 C ATOM 414 CE LYS A 29 -8.820 6.712 7.337 1.00 0.00 C ATOM 415 NZ LYS A 29 -9.049 7.969 8.102 1.00 0.00 N ATOM 0 H LYS A 29 -12.217 6.718 4.443 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.452 9.390 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.805 8.935 5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.910 7.623 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.569 6.029 4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.622 7.280 3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.397 6.196 5.814 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.595 7.920 6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.774 6.214 7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.210 6.032 7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.126 7.749 9.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.252 8.619 7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.929 8.417 7.777 1.00 0.00 H new ATOM 429 N HIS A 30 -10.006 7.126 2.098 1.00 0.00 N ATOM 430 CA HIS A 30 -9.182 6.941 0.908 1.00 0.00 C ATOM 431 C HIS A 30 -9.587 7.918 -0.191 1.00 0.00 C ATOM 432 O HIS A 30 -8.736 8.512 -0.852 1.00 0.00 O ATOM 433 CB HIS A 30 -9.301 5.504 0.398 1.00 0.00 C ATOM 434 CG HIS A 30 -8.546 4.511 1.227 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.266 4.733 1.687 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.899 3.284 1.678 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.863 3.686 2.385 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.836 2.793 2.395 1.00 0.00 N ATOM 0 H HIS A 30 -10.428 6.269 2.457 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.145 7.138 1.180 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.353 5.221 0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.937 5.460 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.841 2.785 1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.902 3.579 2.865 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.803 1.886 2.860 1.00 0.00 H new ATOM 521 N LEU A 37 -1.613 12.500 -1.935 1.00 0.00 N ATOM 522 CA LEU A 37 -0.569 11.947 -2.791 1.00 0.00 C ATOM 523 C LEU A 37 -0.423 12.766 -4.070 1.00 0.00 C ATOM 524 O LEU A 37 -1.397 12.993 -4.789 1.00 0.00 O ATOM 525 CB LEU A 37 -0.884 10.491 -3.138 1.00 0.00 C ATOM 526 CG LEU A 37 -1.409 9.626 -1.991 1.00 0.00 C ATOM 527 CD1 LEU A 37 -0.789 10.058 -0.671 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.927 9.699 -1.920 1.00 0.00 C ATOM 0 HA LEU A 37 0.373 11.988 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.621 10.481 -3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.021 10.028 -3.531 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.124 8.591 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.174 9.432 0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.294 9.953 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.043 11.099 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.283 9.078 -1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.234 10.731 -1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.353 9.340 -2.857 1.00 0.00 H new ATOM 540 N ARG A 38 0.800 13.206 -4.348 1.00 0.00 N ATOM 541 CA ARG A 38 1.074 13.999 -5.540 1.00 0.00 C ATOM 542 C ARG A 38 2.053 13.276 -6.461 1.00 0.00 C ATOM 543 O ARG A 38 2.023 13.454 -7.679 1.00 0.00 O ATOM 544 CB ARG A 38 1.638 15.367 -5.151 1.00 0.00 C ATOM 545 CG ARG A 38 2.839 15.288 -4.223 1.00 0.00 C ATOM 546 CD ARG A 38 2.832 16.420 -3.206 1.00 0.00 C ATOM 547 NE ARG A 38 3.608 17.570 -3.663 1.00 0.00 N ATOM 548 CZ ARG A 38 4.425 18.264 -2.878 1.00 0.00 C ATOM 549 NH1 ARG A 38 4.573 17.925 -1.605 1.00 0.00 N ATOM 550 NH2 ARG A 38 5.096 19.298 -3.367 1.00 0.00 N ATOM 0 H ARG A 38 1.617 13.027 -3.764 1.00 0.00 H new ATOM 0 HA ARG A 38 0.135 14.140 -6.075 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.923 15.904 -6.056 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.854 15.950 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.836 14.330 -3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.757 15.330 -4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.804 16.729 -3.014 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.239 16.061 -2.261 1.00 0.00 H new ATOM 0 HE ARG A 38 3.518 17.856 -4.638 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.059 17.130 -1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.201 18.459 -1.005 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.985 19.561 -4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.723 19.830 -2.764 1.00 0.00 H new ATOM 564 N PHE A 39 2.921 12.461 -5.870 1.00 0.00 N ATOM 565 CA PHE A 39 3.910 11.713 -6.636 1.00 0.00 C ATOM 566 C PHE A 39 3.438 10.283 -6.884 1.00 0.00 C ATOM 567 O PHE A 39 3.503 9.421 -6.008 1.00 0.00 O ATOM 568 CB PHE A 39 5.252 11.699 -5.901 1.00 0.00 C ATOM 569 CG PHE A 39 5.755 13.069 -5.545 1.00 0.00 C ATOM 570 CD1 PHE A 39 5.411 13.656 -4.338 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.572 13.769 -6.418 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.872 14.917 -4.009 1.00 0.00 C ATOM 573 CE2 PHE A 39 7.036 15.030 -6.094 1.00 0.00 C ATOM 574 CZ PHE A 39 6.686 15.604 -4.887 1.00 0.00 C ATOM 0 H PHE A 39 2.959 12.302 -4.863 1.00 0.00 H new ATOM 0 HA PHE A 39 4.037 12.207 -7.599 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.152 11.109 -4.990 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.993 11.199 -6.524 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.776 13.122 -3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.849 13.324 -7.362 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.596 15.364 -3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.671 15.566 -6.784 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.049 16.589 -4.631 1.00 0.00 H new ATOM 584 N PRO A 40 2.951 10.025 -8.107 1.00 0.00 N ATOM 585 CA PRO A 40 2.459 8.701 -8.499 1.00 0.00 C ATOM 586 C PRO A 40 3.582 7.678 -8.624 1.00 0.00 C ATOM 587 O PRO A 40 4.762 8.028 -8.584 1.00 0.00 O ATOM 588 CB PRO A 40 1.812 8.954 -9.864 1.00 0.00 C ATOM 589 CG PRO A 40 2.510 10.157 -10.396 1.00 0.00 C ATOM 590 CD PRO A 40 2.845 11.005 -9.200 1.00 0.00 C ATOM 0 HA PRO A 40 1.777 8.284 -7.758 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.938 8.098 -10.527 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.740 9.128 -9.768 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.412 9.876 -10.940 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.873 10.701 -11.094 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.778 11.551 -9.343 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.070 11.745 -9.002 1.00 0.00 H new ATOM 598 N CYS A 41 3.209 6.411 -8.774 1.00 0.00 N ATOM 599 CA CYS A 41 4.185 5.336 -8.904 1.00 0.00 C ATOM 600 C CYS A 41 4.272 4.852 -10.349 1.00 0.00 C ATOM 601 O CYS A 41 3.341 4.232 -10.862 1.00 0.00 O ATOM 602 CB CYS A 41 3.816 4.170 -7.985 1.00 0.00 C ATOM 603 SG CYS A 41 5.152 2.953 -7.755 1.00 0.00 S ATOM 0 H CYS A 41 2.237 6.104 -8.808 1.00 0.00 H new ATOM 0 HA CYS A 41 5.160 5.726 -8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.528 4.566 -7.011 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.942 3.662 -8.393 1.00 0.00 H new ATOM 0 HG CYS A 41 6.113 3.199 -8.595 1.00 0.00 H new ATOM 608 N GLU A 42 5.395 5.141 -10.998 1.00 0.00 N ATOM 609 CA GLU A 42 5.603 4.735 -12.383 1.00 0.00 C ATOM 610 C GLU A 42 5.773 3.222 -12.487 1.00 0.00 C ATOM 611 O GLU A 42 5.994 2.685 -13.572 1.00 0.00 O ATOM 612 CB GLU A 42 6.830 5.439 -12.966 1.00 0.00 C ATOM 613 CG GLU A 42 8.149 4.886 -12.455 1.00 0.00 C ATOM 614 CD GLU A 42 8.647 5.611 -11.220 1.00 0.00 C ATOM 615 OE1 GLU A 42 7.810 6.173 -10.484 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.875 5.616 -10.990 1.00 0.00 O ATOM 0 H GLU A 42 6.175 5.655 -10.587 1.00 0.00 H new ATOM 0 HA GLU A 42 4.722 5.024 -12.955 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.806 5.353 -14.052 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.775 6.502 -12.730 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.030 3.827 -12.227 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.899 4.960 -13.242 1.00 0.00 H new ATOM 623 N PHE A 43 5.670 2.542 -11.351 1.00 0.00 N ATOM 624 CA PHE A 43 5.815 1.091 -11.312 1.00 0.00 C ATOM 625 C PHE A 43 4.453 0.407 -11.391 1.00 0.00 C ATOM 626 O PHE A 43 4.232 -0.466 -12.231 1.00 0.00 O ATOM 627 CB PHE A 43 6.540 0.663 -10.035 1.00 0.00 C ATOM 628 CG PHE A 43 8.036 0.763 -10.133 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.661 1.999 -10.150 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.816 -0.380 -10.207 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.037 2.093 -10.241 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.193 -0.291 -10.298 1.00 0.00 C ATOM 633 CZ PHE A 43 10.804 0.947 -10.313 1.00 0.00 C ATOM 0 H PHE A 43 5.487 2.972 -10.444 1.00 0.00 H new ATOM 0 HA PHE A 43 6.406 0.787 -12.176 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.196 1.282 -9.206 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.267 -0.366 -9.799 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.067 2.899 -10.092 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.343 -1.351 -10.193 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.512 3.063 -10.256 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.790 -1.189 -10.357 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.879 1.019 -10.381 1.00 0.00 H new ATOM 643 N CYS A 44 3.544 0.808 -10.509 1.00 0.00 N ATOM 644 CA CYS A 44 2.204 0.234 -10.477 1.00 0.00 C ATOM 645 C CYS A 44 1.149 1.299 -10.762 1.00 0.00 C ATOM 646 O CYS A 44 0.140 1.030 -11.412 1.00 0.00 O ATOM 647 CB CYS A 44 1.937 -0.412 -9.116 1.00 0.00 C ATOM 648 SG CYS A 44 2.104 0.728 -7.705 1.00 0.00 S ATOM 0 H CYS A 44 3.711 1.529 -9.807 1.00 0.00 H new ATOM 0 HA CYS A 44 2.143 -0.529 -11.253 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.930 -0.829 -9.115 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.627 -1.245 -8.980 1.00 0.00 H new ATOM 0 HG CYS A 44 3.188 1.432 -7.842 1.00 0.00 H new ATOM 653 N GLY A 45 1.391 2.511 -10.271 1.00 0.00 N ATOM 654 CA GLY A 45 0.454 3.598 -10.483 1.00 0.00 C ATOM 655 C GLY A 45 0.035 4.264 -9.188 1.00 0.00 C ATOM 656 O GLY A 45 -0.639 5.294 -9.200 1.00 0.00 O ATOM 0 H GLY A 45 2.220 2.759 -9.730 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.907 4.341 -11.140 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.430 3.217 -10.994 1.00 0.00 H new ATOM 660 N LYS A 46 0.434 3.675 -8.066 1.00 0.00 N ATOM 661 CA LYS A 46 0.096 4.217 -6.755 1.00 0.00 C ATOM 662 C LYS A 46 0.481 5.689 -6.658 1.00 0.00 C ATOM 663 O LYS A 46 0.970 6.277 -7.624 1.00 0.00 O ATOM 664 CB LYS A 46 0.802 3.421 -5.654 1.00 0.00 C ATOM 665 CG LYS A 46 0.084 2.137 -5.276 1.00 0.00 C ATOM 666 CD LYS A 46 0.822 1.386 -4.181 1.00 0.00 C ATOM 667 CE LYS A 46 0.436 1.893 -2.800 1.00 0.00 C ATOM 668 NZ LYS A 46 1.475 1.576 -1.782 1.00 0.00 N ATOM 0 H LYS A 46 0.992 2.822 -8.038 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.983 4.133 -6.622 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.812 3.179 -5.983 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.897 4.048 -4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.927 2.370 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.010 1.500 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.599 0.322 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.897 1.497 -4.323 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.283 2.972 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.513 1.447 -2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.047 1.587 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.871 0.633 -1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.234 2.286 -1.827 1.00 0.00 H new ATOM 682 N ARG A 47 0.260 6.279 -5.488 1.00 0.00 N ATOM 683 CA ARG A 47 0.584 7.683 -5.266 1.00 0.00 C ATOM 684 C ARG A 47 0.985 7.926 -3.814 1.00 0.00 C ATOM 685 O ARG A 47 0.457 7.293 -2.899 1.00 0.00 O ATOM 686 CB ARG A 47 -0.608 8.568 -5.632 1.00 0.00 C ATOM 687 CG ARG A 47 -1.011 8.474 -7.095 1.00 0.00 C ATOM 688 CD ARG A 47 -2.382 9.086 -7.336 1.00 0.00 C ATOM 689 NE ARG A 47 -2.504 9.643 -8.681 1.00 0.00 N ATOM 690 CZ ARG A 47 -3.665 9.807 -9.305 1.00 0.00 C ATOM 691 NH1 ARG A 47 -4.797 9.459 -8.710 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.694 10.321 -10.528 1.00 0.00 N ATOM 0 H ARG A 47 -0.142 5.806 -4.679 1.00 0.00 H new ATOM 0 HA ARG A 47 1.428 7.940 -5.906 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.460 8.291 -5.011 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.366 9.604 -5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.270 8.984 -7.711 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.018 7.429 -7.405 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.149 8.326 -7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.563 9.870 -6.601 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.652 9.921 -9.167 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.778 9.064 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.687 9.586 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.825 10.590 -10.989 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.586 10.447 -11.007 1.00 0.00 H new ATOM 706 N PHE A 48 1.922 8.845 -3.610 1.00 0.00 N ATOM 707 CA PHE A 48 2.395 9.171 -2.270 1.00 0.00 C ATOM 708 C PHE A 48 2.471 10.682 -2.072 1.00 0.00 C ATOM 709 O PHE A 48 2.636 11.436 -3.030 1.00 0.00 O ATOM 710 CB PHE A 48 3.769 8.543 -2.024 1.00 0.00 C ATOM 711 CG PHE A 48 3.780 7.048 -2.168 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.460 6.453 -3.378 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.110 6.238 -1.094 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.468 5.078 -3.512 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.121 4.862 -1.223 1.00 0.00 C ATOM 716 CZ PHE A 48 3.800 4.281 -2.434 1.00 0.00 C ATOM 0 H PHE A 48 2.369 9.378 -4.356 1.00 0.00 H new ATOM 0 HA PHE A 48 1.683 8.764 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.486 8.973 -2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.105 8.806 -1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.202 7.071 -4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.362 6.687 -0.145 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.215 4.626 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.380 4.242 -0.378 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.809 3.206 -2.538 1.00 0.00 H new ATOM 726 N GLU A 49 2.348 11.116 -0.821 1.00 0.00 N ATOM 727 CA GLU A 49 2.401 12.536 -0.497 1.00 0.00 C ATOM 728 C GLU A 49 3.763 13.125 -0.855 1.00 0.00 C ATOM 729 O GLU A 49 3.908 14.339 -0.999 1.00 0.00 O ATOM 730 CB GLU A 49 2.113 12.755 0.990 1.00 0.00 C ATOM 731 CG GLU A 49 2.660 11.654 1.883 1.00 0.00 C ATOM 732 CD GLU A 49 2.871 12.113 3.313 1.00 0.00 C ATOM 733 OE1 GLU A 49 1.962 12.767 3.866 1.00 0.00 O ATOM 734 OE2 GLU A 49 3.945 11.818 3.878 1.00 0.00 O ATOM 0 H GLU A 49 2.211 10.504 -0.016 1.00 0.00 H new ATOM 0 HA GLU A 49 1.638 13.045 -1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.542 13.708 1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.035 12.828 1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.972 10.809 1.875 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.607 11.298 1.476 1.00 0.00 H new ATOM 741 N LYS A 50 4.758 12.257 -0.996 1.00 0.00 N ATOM 742 CA LYS A 50 6.108 12.688 -1.337 1.00 0.00 C ATOM 743 C LYS A 50 6.869 11.578 -2.055 1.00 0.00 C ATOM 744 O LYS A 50 6.477 10.411 -2.035 1.00 0.00 O ATOM 745 CB LYS A 50 6.866 13.107 -0.076 1.00 0.00 C ATOM 746 CG LYS A 50 6.341 12.458 1.193 1.00 0.00 C ATOM 747 CD LYS A 50 7.208 12.799 2.394 1.00 0.00 C ATOM 748 CE LYS A 50 7.160 11.701 3.445 1.00 0.00 C ATOM 749 NZ LYS A 50 7.781 12.134 4.728 1.00 0.00 N ATOM 0 H LYS A 50 4.655 11.249 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 50 6.030 13.544 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.920 12.854 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.808 14.190 0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.319 12.789 1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.308 11.376 1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.238 12.949 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.871 13.739 2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.124 11.413 3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.677 10.817 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.728 11.358 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.777 12.385 4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.272 12.962 5.098 1.00 0.00 H new ATOM 763 N PRO A 51 7.984 11.946 -2.703 1.00 0.00 N ATOM 764 CA PRO A 51 8.824 10.995 -3.437 1.00 0.00 C ATOM 765 C PRO A 51 9.563 10.038 -2.508 1.00 0.00 C ATOM 766 O PRO A 51 9.595 8.830 -2.744 1.00 0.00 O ATOM 767 CB PRO A 51 9.817 11.896 -4.176 1.00 0.00 C ATOM 768 CG PRO A 51 9.882 13.139 -3.358 1.00 0.00 C ATOM 769 CD PRO A 51 8.511 13.320 -2.769 1.00 0.00 C ATOM 0 HA PRO A 51 8.236 10.355 -4.095 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.796 11.424 -4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.480 12.107 -5.191 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.635 13.051 -2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.159 13.996 -3.972 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.555 13.781 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.887 13.960 -3.393 1.00 0.00 H new ATOM 777 N ASP A 52 10.156 10.585 -1.453 1.00 0.00 N ATOM 778 CA ASP A 52 10.894 9.778 -0.487 1.00 0.00 C ATOM 779 C ASP A 52 10.166 8.467 -0.205 1.00 0.00 C ATOM 780 O ASP A 52 10.793 7.421 -0.044 1.00 0.00 O ATOM 781 CB ASP A 52 11.091 10.557 0.815 1.00 0.00 C ATOM 782 CG ASP A 52 11.937 9.800 1.819 1.00 0.00 C ATOM 783 OD1 ASP A 52 11.916 8.552 1.792 1.00 0.00 O ATOM 784 OD2 ASP A 52 12.621 10.456 2.633 1.00 0.00 O ATOM 0 H ASP A 52 10.141 11.583 -1.244 1.00 0.00 H new ATOM 0 HA ASP A 52 11.870 9.546 -0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.563 11.514 0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.118 10.775 1.255 1.00 0.00 H new ATOM 789 N SER A 53 8.840 8.533 -0.146 1.00 0.00 N ATOM 790 CA SER A 53 8.027 7.352 0.121 1.00 0.00 C ATOM 791 C SER A 53 7.841 6.523 -1.145 1.00 0.00 C ATOM 792 O SER A 53 7.745 5.297 -1.090 1.00 0.00 O ATOM 793 CB SER A 53 6.664 7.762 0.682 1.00 0.00 C ATOM 794 OG SER A 53 6.803 8.432 1.923 1.00 0.00 O ATOM 0 H SER A 53 8.306 9.392 -0.279 1.00 0.00 H new ATOM 0 HA SER A 53 8.547 6.742 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.155 8.411 -0.030 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.039 6.878 0.811 1.00 0.00 H new ATOM 0 HG SER A 53 5.918 8.685 2.259 1.00 0.00 H new ATOM 800 N VAL A 54 7.791 7.201 -2.288 1.00 0.00 N ATOM 801 CA VAL A 54 7.617 6.529 -3.569 1.00 0.00 C ATOM 802 C VAL A 54 8.846 5.700 -3.926 1.00 0.00 C ATOM 803 O VAL A 54 8.741 4.667 -4.587 1.00 0.00 O ATOM 804 CB VAL A 54 7.346 7.538 -4.701 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.973 7.062 -6.002 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.851 7.760 -4.869 1.00 0.00 C ATOM 0 H VAL A 54 7.869 8.216 -2.352 1.00 0.00 H new ATOM 0 HA VAL A 54 6.755 5.870 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 54 7.803 8.490 -4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.771 7.787 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.050 6.959 -5.871 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.548 6.097 -6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.677 8.476 -5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.368 6.814 -5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.434 8.150 -3.940 1.00 0.00 H new ATOM 816 N ALA A 55 10.012 6.159 -3.483 1.00 0.00 N ATOM 817 CA ALA A 55 11.261 5.459 -3.753 1.00 0.00 C ATOM 818 C ALA A 55 11.401 4.224 -2.869 1.00 0.00 C ATOM 819 O ALA A 55 11.905 3.190 -3.307 1.00 0.00 O ATOM 820 CB ALA A 55 12.445 6.393 -3.549 1.00 0.00 C ATOM 0 H ALA A 55 10.117 7.013 -2.935 1.00 0.00 H new ATOM 0 HA ALA A 55 11.246 5.130 -4.792 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.371 5.856 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.360 7.242 -4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.453 6.750 -2.519 1.00 0.00 H new ATOM 826 N ALA A 56 10.952 4.340 -1.624 1.00 0.00 N ATOM 827 CA ALA A 56 11.026 3.233 -0.679 1.00 0.00 C ATOM 828 C ALA A 56 9.974 2.174 -0.991 1.00 0.00 C ATOM 829 O ALA A 56 10.214 0.978 -0.826 1.00 0.00 O ATOM 830 CB ALA A 56 10.860 3.742 0.745 1.00 0.00 C ATOM 0 H ALA A 56 10.533 5.190 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 56 12.008 2.771 -0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.917 2.904 1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.652 4.456 0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.891 4.231 0.846 1.00 0.00 H new ATOM 836 N HIS A 57 8.806 2.622 -1.441 1.00 0.00 N ATOM 837 CA HIS A 57 7.716 1.712 -1.776 1.00 0.00 C ATOM 838 C HIS A 57 8.154 0.707 -2.836 1.00 0.00 C ATOM 839 O HIS A 57 7.723 -0.446 -2.828 1.00 0.00 O ATOM 840 CB HIS A 57 6.502 2.498 -2.272 1.00 0.00 C ATOM 841 CG HIS A 57 5.647 1.734 -3.235 1.00 0.00 C ATOM 842 ND1 HIS A 57 4.926 0.615 -2.878 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.399 1.935 -4.551 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.272 0.159 -3.932 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.542 0.943 -4.960 1.00 0.00 N ATOM 0 H HIS A 57 8.590 3.609 -1.582 1.00 0.00 H new ATOM 0 HA HIS A 57 7.442 1.165 -0.874 1.00 0.00 H new ATOM 0 HB2 HIS A 57 5.896 2.793 -1.416 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.844 3.415 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.800 2.728 -5.165 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.627 -0.707 -3.950 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.174 0.830 -5.904 1.00 0.00 H new ATOM 853 N ARG A 58 9.013 1.151 -3.748 1.00 0.00 N ATOM 854 CA ARG A 58 9.507 0.291 -4.816 1.00 0.00 C ATOM 855 C ARG A 58 10.397 -0.814 -4.256 1.00 0.00 C ATOM 856 O ARG A 58 10.585 -1.854 -4.887 1.00 0.00 O ATOM 857 CB ARG A 58 10.284 1.114 -5.845 1.00 0.00 C ATOM 858 CG ARG A 58 9.451 2.193 -6.517 1.00 0.00 C ATOM 859 CD ARG A 58 10.323 3.318 -7.053 1.00 0.00 C ATOM 860 NE ARG A 58 11.398 2.818 -7.905 1.00 0.00 N ATOM 861 CZ ARG A 58 12.291 3.602 -8.498 1.00 0.00 C ATOM 862 NH1 ARG A 58 12.238 4.916 -8.332 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.240 3.072 -9.259 1.00 0.00 N ATOM 0 H ARG A 58 9.381 2.102 -3.768 1.00 0.00 H new ATOM 0 HA ARG A 58 8.648 -0.170 -5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.139 1.580 -5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.680 0.445 -6.609 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.877 1.755 -7.334 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.733 2.597 -5.804 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.707 4.016 -7.619 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.750 3.874 -6.219 1.00 0.00 H new ATOM 0 HE ARG A 58 11.467 1.811 -8.053 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.510 5.327 -7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 58 12.925 5.516 -8.789 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.284 2.061 -9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.925 3.675 -9.714 1.00 0.00 H new ATOM 877 N SER A 59 10.944 -0.581 -3.067 1.00 0.00 N ATOM 878 CA SER A 59 11.818 -1.555 -2.423 1.00 0.00 C ATOM 879 C SER A 59 11.025 -2.459 -1.483 1.00 0.00 C ATOM 880 O SER A 59 11.567 -3.400 -0.904 1.00 0.00 O ATOM 881 CB SER A 59 12.927 -0.842 -1.648 1.00 0.00 C ATOM 882 OG SER A 59 13.679 0.007 -2.498 1.00 0.00 O ATOM 0 H SER A 59 10.797 0.274 -2.530 1.00 0.00 H new ATOM 0 HA SER A 59 12.267 -2.173 -3.200 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.491 -0.257 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.586 -1.579 -1.190 1.00 0.00 H new ATOM 0 HG SER A 59 14.380 0.452 -1.978 1.00 0.00 H new ATOM 888 N LYS A 60 9.738 -2.165 -1.336 1.00 0.00 N ATOM 889 CA LYS A 60 8.868 -2.949 -0.468 1.00 0.00 C ATOM 890 C LYS A 60 7.759 -3.621 -1.272 1.00 0.00 C ATOM 891 O LYS A 60 7.267 -4.686 -0.900 1.00 0.00 O ATOM 892 CB LYS A 60 8.258 -2.059 0.617 1.00 0.00 C ATOM 893 CG LYS A 60 9.292 -1.358 1.481 1.00 0.00 C ATOM 894 CD LYS A 60 9.701 -2.215 2.667 1.00 0.00 C ATOM 895 CE LYS A 60 11.108 -1.879 3.138 1.00 0.00 C ATOM 896 NZ LYS A 60 11.125 -0.678 4.020 1.00 0.00 N ATOM 0 H LYS A 60 9.274 -1.389 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 60 9.472 -3.724 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.622 -1.309 0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.615 -2.666 1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.171 -1.123 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.888 -0.411 1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.997 -2.066 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.650 -3.268 2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.524 -2.731 3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.748 -1.704 2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.101 -0.481 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.751 0.141 3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.534 -0.854 4.858 1.00 0.00 H new ATOM 910 N SER A 61 7.373 -2.992 -2.378 1.00 0.00 N ATOM 911 CA SER A 61 6.321 -3.528 -3.233 1.00 0.00 C ATOM 912 C SER A 61 6.877 -3.919 -4.599 1.00 0.00 C ATOM 913 O SER A 61 6.353 -4.813 -5.264 1.00 0.00 O ATOM 914 CB SER A 61 5.199 -2.502 -3.402 1.00 0.00 C ATOM 915 OG SER A 61 3.954 -3.140 -3.632 1.00 0.00 O ATOM 0 H SER A 61 7.773 -2.112 -2.702 1.00 0.00 H new ATOM 0 HA SER A 61 5.918 -4.421 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.133 -1.880 -2.509 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.431 -1.839 -4.236 1.00 0.00 H new ATOM 0 HG SER A 61 3.231 -2.585 -3.273 1.00 0.00 H new ATOM 921 N HIS A 62 7.943 -3.241 -5.012 1.00 0.00 N ATOM 922 CA HIS A 62 8.573 -3.516 -6.299 1.00 0.00 C ATOM 923 C HIS A 62 10.012 -3.987 -6.110 1.00 0.00 C ATOM 924 O HIS A 62 10.879 -3.768 -6.956 1.00 0.00 O ATOM 925 CB HIS A 62 8.545 -2.268 -7.182 1.00 0.00 C ATOM 926 CG HIS A 62 7.162 -1.818 -7.538 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.314 -2.553 -8.341 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.478 -0.701 -7.196 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.170 -1.907 -8.477 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.244 -0.780 -7.792 1.00 0.00 N ATOM 0 H HIS A 62 8.389 -2.497 -4.475 1.00 0.00 H new ATOM 0 HA HIS A 62 8.010 -4.311 -6.788 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.061 -1.457 -6.668 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.100 -2.469 -8.098 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.837 0.103 -6.570 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.319 -2.243 -9.051 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.504 -0.082 -7.718 1.00 0.00 H new ATOM 938 N PRO A 63 10.274 -4.649 -4.973 1.00 0.00 N ATOM 939 CA PRO A 63 11.607 -5.165 -4.646 1.00 0.00 C ATOM 940 C PRO A 63 12.010 -6.336 -5.536 1.00 0.00 C ATOM 941 O PRO A 63 13.144 -6.809 -5.480 1.00 0.00 O ATOM 942 CB PRO A 63 11.463 -5.623 -3.193 1.00 0.00 C ATOM 943 CG PRO A 63 10.013 -5.919 -3.030 1.00 0.00 C ATOM 944 CD PRO A 63 9.289 -4.946 -3.919 1.00 0.00 C ATOM 0 HA PRO A 63 12.383 -4.414 -4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.072 -6.505 -2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 63 11.789 -4.848 -2.500 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.790 -6.947 -3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.705 -5.802 -1.991 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.378 -5.380 -4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 63 8.997 -4.047 -3.377 1.00 0.00 H new ATOM 952 N ALA A 64 11.073 -6.798 -6.358 1.00 0.00 N ATOM 953 CA ALA A 64 11.332 -7.912 -7.262 1.00 0.00 C ATOM 954 C ALA A 64 11.668 -7.415 -8.663 1.00 0.00 C ATOM 955 O ALA A 64 12.242 -8.147 -9.472 1.00 0.00 O ATOM 956 CB ALA A 64 10.132 -8.847 -7.304 1.00 0.00 C ATOM 0 H ALA A 64 10.128 -6.418 -6.416 1.00 0.00 H new ATOM 0 HA ALA A 64 12.194 -8.462 -6.884 1.00 0.00 H new ATOM 0 HB1 ALA A 64 10.339 -9.674 -7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 64 9.940 -9.237 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 64 9.257 -8.300 -7.655 1.00 0.00 H new