USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 561 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 9 HIS HE2 : A 9 HIS NE2 : A 238 HEMFE :(H bumps) USER MOD NoAdj-H: A 19 HIS HE2 : A 19 HIS NE2 : A 218 HEMFE :(H bumps) USER MOD NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 238 HEMFE :(H bumps) USER MOD NoAdj-H: A 49 HIS HE2 : A 49 HIS NE2 : A 261 HEMFE :(H bumps) USER MOD NoAdj-H: A 52 HIS HE2 : A 52 HIS NE2 : A 278 HEMFE :(H bumps) USER MOD NoAdj-H: A 62 HIS HE2 : A 62 HIS NE2 : A 261 HEMFE :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 218 HEMFE :(H bumps) USER MOD NoAdj-H: A 79 HIS HE2 : A 79 HIS NE2 : A 278 HEMFE :(H bumps) USER MOD Set 1.1: A 74 THR OG1 : rot 180:sc= 0.984 USER MOD Set 1.2: A 77 THR OG1 : rot 122:sc= 1.21 USER MOD Set 2.1: A 45 MET CE :methyl -103:sc= -6.89! (180deg=-2.31!) USER MOD Set 2.2: A 261 HEM CMB :methyl 150:sc= -3.85! (180deg=-1.6) USER MOD Set 3.1: A 37 SER OG : rot 180:sc= 0.272 USER MOD Set 3.2: A 238 HEM CMC :methyl 150:sc= -5.13! (180deg=-5.13!) USER MOD Single : A 1 ALA N :NH3+ 177:sc= 0 (180deg=-0.0135) USER MOD Single : A 4 THR OG1 : rot -99:sc= 0.264 USER MOD Single : A 12 MET CE :methyl -168:sc= -2.12 (180deg=-2.66!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 25 SER OG : rot -150:sc=-0.000791 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.9!) USER MOD Single : A 36 GLN : amide:sc= -0.006 X(o=-0.006,f=0.46) USER MOD Single : A 41 SER OG : rot 180:sc= 0.252 USER MOD Single : A 48 ASN : amide:sc= -0.972 K(o=-0.97,f=-4.7!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 156:sc=-0.000951 (180deg=-0.379) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00339) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 HEM CMA :methyl 150:sc= -6.15! (180deg=-6.15!) USER MOD Single : A 218 HEM CMB :methyl -30:sc= -0.0794 (180deg=-0.348) USER MOD Single : A 218 HEM CMC :methyl -30:sc= -4.96! (180deg=-6.43!) USER MOD Single : A 218 HEM CMD :methyl 150:sc= -6.46! (180deg=-6.46!) USER MOD Single : A 238 HEM CMA :methyl -30:sc= -9.61! (180deg=-9.64!) USER MOD Single : A 238 HEM CMB :methyl -30:sc= -1.91 (180deg=-5.8!) USER MOD Single : A 238 HEM CMD :methyl -30:sc= -0.809 (180deg=-1.46!) USER MOD Single : A 261 HEM CMA :methyl 150:sc= -3.18! (180deg=-3.18!) USER MOD Single : A 261 HEM CMC :methyl -30:sc= -8.67! (180deg=-9.03!) USER MOD Single : A 261 HEM CMD :methyl -30:sc= -2.27! (180deg=-6.48!) USER MOD Single : A 278 HEM CMA :methyl 150:sc= -0.0635 (180deg=-0.0635) USER MOD Single : A 278 HEM CMB :methyl -30:sc= -0.244 (180deg=-1.24) USER MOD Single : A 278 HEM CMC :methyl -30:sc= -0.695 (180deg=-0.859) USER MOD Single : A 278 HEM CMD :methyl 150:sc= -4.03! (180deg=-4.03!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.477 -12.181 7.840 1.00 0.00 N ATOM 2 CA ALA A 1 11.900 -12.232 7.550 1.00 0.00 C ATOM 3 C ALA A 1 12.123 -11.949 6.063 1.00 0.00 C ATOM 4 O ALA A 1 12.774 -12.730 5.371 1.00 0.00 O ATOM 5 CB ALA A 1 12.459 -13.591 7.976 1.00 0.00 C ATOM 0 H1 ALA A 1 10.317 -12.423 8.839 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.119 -11.222 7.654 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.975 -12.861 7.235 1.00 0.00 H new ATOM 0 HA ALA A 1 12.435 -11.468 8.114 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.526 -13.630 7.759 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.301 -13.730 9.045 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.948 -14.383 7.428 1.00 0.00 H new ATOM 11 N ASP A 2 11.570 -10.831 5.617 1.00 0.00 N ATOM 12 CA ASP A 2 11.701 -10.436 4.225 1.00 0.00 C ATOM 13 C ASP A 2 11.881 -8.919 4.144 1.00 0.00 C ATOM 14 O ASP A 2 11.420 -8.188 5.021 1.00 0.00 O ATOM 15 CB ASP A 2 10.449 -10.806 3.427 1.00 0.00 C ATOM 16 CG ASP A 2 10.708 -11.627 2.162 1.00 0.00 C ATOM 17 OD1 ASP A 2 11.810 -12.156 1.958 1.00 0.00 O ATOM 18 OD2 ASP A 2 9.705 -11.713 1.354 1.00 0.00 O ATOM 0 H ASP A 2 11.030 -10.186 6.195 1.00 0.00 H new ATOM 0 HA ASP A 2 12.563 -10.957 3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.776 -11.368 4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.931 -9.889 3.147 1.00 0.00 H new ATOM 24 N GLU A 3 12.552 -8.489 3.086 1.00 0.00 N ATOM 25 CA GLU A 3 12.798 -7.072 2.880 1.00 0.00 C ATOM 26 C GLU A 3 11.474 -6.315 2.764 1.00 0.00 C ATOM 27 O GLU A 3 10.538 -6.788 2.120 1.00 0.00 O ATOM 28 CB GLU A 3 13.672 -6.841 1.645 1.00 0.00 C ATOM 29 CG GLU A 3 12.881 -7.087 0.359 1.00 0.00 C ATOM 30 CD GLU A 3 13.816 -7.423 -0.804 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.212 -6.524 -1.561 1.00 0.00 O ATOM 32 OE2 GLU A 3 14.131 -8.670 -0.908 1.00 0.00 O ATOM 0 H GLU A 3 12.933 -9.097 2.362 1.00 0.00 H new ATOM 0 HA GLU A 3 13.339 -6.688 3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.054 -5.820 1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.536 -7.505 1.677 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.177 -7.905 0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.294 -6.202 0.114 1.00 0.00 H new ATOM 40 N THR A 4 11.437 -5.151 3.396 1.00 0.00 N ATOM 41 CA THR A 4 10.243 -4.323 3.372 1.00 0.00 C ATOM 42 C THR A 4 9.738 -4.158 1.937 1.00 0.00 C ATOM 43 O THR A 4 10.496 -4.332 0.984 1.00 0.00 O ATOM 44 CB THR A 4 10.574 -2.996 4.056 1.00 0.00 C ATOM 45 OG1 THR A 4 11.745 -2.540 3.383 1.00 0.00 O ATOM 46 CG2 THR A 4 11.026 -3.181 5.506 1.00 0.00 C ATOM 0 H THR A 4 12.215 -4.761 3.928 1.00 0.00 H new ATOM 0 HA THR A 4 9.425 -4.792 3.919 1.00 0.00 H new ATOM 0 HB THR A 4 9.699 -2.346 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.536 -2.760 3.918 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.248 -2.208 5.945 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.232 -3.663 6.076 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.920 -3.804 5.532 1.00 0.00 H new ATOM 54 N LEU A 5 8.461 -3.823 1.828 1.00 0.00 N ATOM 55 CA LEU A 5 7.845 -3.633 0.526 1.00 0.00 C ATOM 56 C LEU A 5 8.595 -2.535 -0.232 1.00 0.00 C ATOM 57 O LEU A 5 8.862 -2.671 -1.425 1.00 0.00 O ATOM 58 CB LEU A 5 6.347 -3.363 0.675 1.00 0.00 C ATOM 59 CG LEU A 5 5.457 -3.868 -0.462 1.00 0.00 C ATOM 60 CD1 LEU A 5 4.746 -5.164 -0.068 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.472 -2.786 -0.910 1.00 0.00 C ATOM 0 H LEU A 5 7.836 -3.678 2.621 1.00 0.00 H new ATOM 0 HA LEU A 5 7.923 -4.543 -0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.007 -3.818 1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.200 -2.287 0.774 1.00 0.00 H new ATOM 0 HG LEU A 5 6.093 -4.097 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.120 -5.501 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.487 -5.930 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.124 -4.986 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.852 -3.171 -1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.838 -2.501 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.024 -1.914 -1.260 1.00 0.00 H new ATOM 73 N ALA A 6 8.914 -1.472 0.493 1.00 0.00 N ATOM 74 CA ALA A 6 9.628 -0.352 -0.096 1.00 0.00 C ATOM 75 C ALA A 6 10.944 -0.850 -0.697 1.00 0.00 C ATOM 76 O ALA A 6 11.292 -0.493 -1.821 1.00 0.00 O ATOM 77 CB ALA A 6 9.844 0.730 0.964 1.00 0.00 C ATOM 0 H ALA A 6 8.691 -1.363 1.482 1.00 0.00 H new ATOM 0 HA ALA A 6 9.045 0.093 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.380 1.570 0.522 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.879 1.071 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.428 0.320 1.788 1.00 0.00 H new ATOM 83 N GLU A 7 11.639 -1.668 0.079 1.00 0.00 N ATOM 84 CA GLU A 7 12.909 -2.219 -0.362 1.00 0.00 C ATOM 85 C GLU A 7 12.719 -3.029 -1.647 1.00 0.00 C ATOM 86 O GLU A 7 13.398 -2.787 -2.643 1.00 0.00 O ATOM 87 CB GLU A 7 13.547 -3.074 0.735 1.00 0.00 C ATOM 88 CG GLU A 7 14.608 -2.281 1.500 1.00 0.00 C ATOM 89 CD GLU A 7 15.121 -3.072 2.705 1.00 0.00 C ATOM 90 OE1 GLU A 7 16.054 -3.876 2.567 1.00 0.00 O ATOM 91 OE2 GLU A 7 14.514 -2.825 3.817 1.00 0.00 O ATOM 0 H GLU A 7 11.347 -1.963 1.011 1.00 0.00 H new ATOM 0 HA GLU A 7 13.587 -1.392 -0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.778 -3.419 1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 7 14.000 -3.961 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.439 -2.044 0.836 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.187 -1.333 1.835 1.00 0.00 H new ATOM 99 N PHE A 8 11.792 -3.973 -1.581 1.00 0.00 N ATOM 100 CA PHE A 8 11.503 -4.819 -2.727 1.00 0.00 C ATOM 101 C PHE A 8 11.300 -3.981 -3.990 1.00 0.00 C ATOM 102 O PHE A 8 11.738 -4.368 -5.073 1.00 0.00 O ATOM 103 CB PHE A 8 10.208 -5.570 -2.413 1.00 0.00 C ATOM 104 CG PHE A 8 9.726 -6.480 -3.545 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.461 -7.567 -3.904 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.563 -6.202 -4.193 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.014 -8.411 -4.954 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.116 -7.046 -5.244 1.00 0.00 C ATOM 109 CZ PHE A 8 8.851 -8.133 -5.602 1.00 0.00 C ATOM 0 H PHE A 8 11.231 -4.171 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 8 12.335 -5.500 -2.906 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.357 -6.171 -1.516 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.426 -4.846 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.385 -7.788 -3.390 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.979 -5.339 -3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.598 -9.274 -5.238 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.193 -6.825 -5.759 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.511 -8.775 -6.401 1.00 0.00 H new ATOM 119 N HIS A 9 10.636 -2.849 -3.811 1.00 0.00 N ATOM 120 CA HIS A 9 10.369 -1.953 -4.923 1.00 0.00 C ATOM 121 C HIS A 9 11.659 -1.232 -5.322 1.00 0.00 C ATOM 122 O HIS A 9 11.906 -1.003 -6.505 1.00 0.00 O ATOM 123 CB HIS A 9 9.231 -0.988 -4.583 1.00 0.00 C ATOM 124 CG HIS A 9 7.853 -1.561 -4.809 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.180 -2.295 -3.848 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.028 -1.500 -5.894 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.004 -2.655 -4.343 1.00 0.00 C ATOM 128 NE2 HIS A 9 5.913 -2.161 -5.611 1.00 0.00 N ATOM 0 H HIS A 9 10.275 -2.531 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 9 10.033 -2.528 -5.786 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.322 -0.688 -3.539 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.341 -0.086 -5.184 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.530 -2.521 -2.917 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.246 -0.999 -6.825 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.251 -3.237 -3.832 1.00 0.00 H new ATOM 136 N VAL A 10 12.447 -0.895 -4.311 1.00 0.00 N ATOM 137 CA VAL A 10 13.704 -0.204 -4.542 1.00 0.00 C ATOM 138 C VAL A 10 14.570 -1.034 -5.492 1.00 0.00 C ATOM 139 O VAL A 10 15.003 -0.541 -6.533 1.00 0.00 O ATOM 140 CB VAL A 10 14.393 0.087 -3.207 1.00 0.00 C ATOM 141 CG1 VAL A 10 15.899 0.282 -3.398 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.766 1.302 -2.520 1.00 0.00 C ATOM 0 H VAL A 10 12.239 -1.088 -3.331 1.00 0.00 H new ATOM 0 HA VAL A 10 13.528 0.760 -5.020 1.00 0.00 H new ATOM 0 HB VAL A 10 14.247 -0.777 -2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.364 0.487 -2.434 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.332 -0.623 -3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.075 1.121 -4.072 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.274 1.487 -1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.867 2.176 -3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.710 1.109 -2.333 1.00 0.00 H new ATOM 152 N GLU A 11 14.796 -2.279 -5.100 1.00 0.00 N ATOM 153 CA GLU A 11 15.602 -3.182 -5.905 1.00 0.00 C ATOM 154 C GLU A 11 15.077 -3.226 -7.341 1.00 0.00 C ATOM 155 O GLU A 11 15.797 -3.617 -8.258 1.00 0.00 O ATOM 156 CB GLU A 11 15.636 -4.582 -5.290 1.00 0.00 C ATOM 157 CG GLU A 11 16.617 -5.487 -6.039 1.00 0.00 C ATOM 158 CD GLU A 11 15.974 -6.834 -6.374 1.00 0.00 C ATOM 159 OE1 GLU A 11 14.873 -6.871 -6.943 1.00 0.00 O ATOM 160 OE2 GLU A 11 16.661 -7.868 -6.024 1.00 0.00 O ATOM 0 H GLU A 11 14.435 -2.684 -4.236 1.00 0.00 H new ATOM 0 HA GLU A 11 16.624 -2.805 -5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.925 -4.515 -4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.638 -5.020 -5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.941 -4.997 -6.957 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.507 -5.646 -5.431 1.00 0.00 H new ATOM 168 N MET A 12 13.825 -2.819 -7.492 1.00 0.00 N ATOM 169 CA MET A 12 13.194 -2.807 -8.801 1.00 0.00 C ATOM 170 C MET A 12 13.161 -1.392 -9.381 1.00 0.00 C ATOM 171 O MET A 12 12.398 -1.113 -10.304 1.00 0.00 O ATOM 172 CB MET A 12 11.767 -3.345 -8.685 1.00 0.00 C ATOM 173 CG MET A 12 11.655 -4.741 -9.302 1.00 0.00 C ATOM 174 SD MET A 12 9.968 -5.316 -9.210 1.00 0.00 S ATOM 175 CE MET A 12 9.603 -4.935 -7.505 1.00 0.00 C ATOM 0 H MET A 12 13.230 -2.495 -6.729 1.00 0.00 H new ATOM 0 HA MET A 12 13.777 -3.440 -9.470 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.473 -3.383 -7.636 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.077 -2.666 -9.185 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.983 -4.716 -10.341 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.313 -5.433 -8.777 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.669 -5.418 -7.216 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.411 -5.298 -6.870 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.505 -3.856 -7.386 1.00 0.00 H new ATOM 185 N GLY A 13 14.000 -0.536 -8.816 1.00 0.00 N ATOM 186 CA GLY A 13 14.076 0.844 -9.265 1.00 0.00 C ATOM 187 C GLY A 13 14.975 1.672 -8.344 1.00 0.00 C ATOM 188 O GLY A 13 16.126 1.948 -8.678 1.00 0.00 O ATOM 0 H GLY A 13 14.633 -0.771 -8.051 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.463 0.878 -10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.076 1.278 -9.289 1.00 0.00 H new ATOM 192 N GLY A 14 14.415 2.045 -7.202 1.00 0.00 N ATOM 193 CA GLY A 14 15.151 2.835 -6.231 1.00 0.00 C ATOM 194 C GLY A 14 14.200 3.511 -5.240 1.00 0.00 C ATOM 195 O GLY A 14 13.026 3.154 -5.160 1.00 0.00 O ATOM 0 H GLY A 14 13.460 1.814 -6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.850 2.196 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.743 3.591 -6.746 1.00 0.00 H new ATOM 199 N CYS A 15 14.743 4.474 -4.511 1.00 0.00 N ATOM 200 CA CYS A 15 13.958 5.203 -3.529 1.00 0.00 C ATOM 201 C CYS A 15 13.055 6.189 -4.272 1.00 0.00 C ATOM 202 O CYS A 15 12.111 6.727 -3.696 1.00 0.00 O ATOM 203 CB CYS A 15 14.848 5.906 -2.502 1.00 0.00 C ATOM 204 SG CYS A 15 15.814 4.784 -1.427 1.00 0.00 S ATOM 0 H CYS A 15 15.718 4.767 -4.580 1.00 0.00 H new ATOM 0 HA CYS A 15 13.342 4.505 -2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.538 6.564 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.222 6.539 -1.873 1.00 0.00 H new ATOM 209 N GLU A 16 13.377 6.396 -5.541 1.00 0.00 N ATOM 210 CA GLU A 16 12.606 7.308 -6.369 1.00 0.00 C ATOM 211 C GLU A 16 11.393 6.589 -6.963 1.00 0.00 C ATOM 212 O GLU A 16 10.751 7.100 -7.880 1.00 0.00 O ATOM 213 CB GLU A 16 13.476 7.918 -7.470 1.00 0.00 C ATOM 214 CG GLU A 16 14.624 8.733 -6.872 1.00 0.00 C ATOM 215 CD GLU A 16 15.826 7.840 -6.557 1.00 0.00 C ATOM 216 OE1 GLU A 16 16.037 7.473 -5.392 1.00 0.00 O ATOM 217 OE2 GLU A 16 16.553 7.526 -7.575 1.00 0.00 O ATOM 0 H GLU A 16 14.161 5.948 -6.015 1.00 0.00 H new ATOM 0 HA GLU A 16 12.248 8.124 -5.741 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.878 7.126 -8.102 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.866 8.557 -8.109 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.921 9.516 -7.570 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.287 9.229 -5.962 1.00 0.00 H new ATOM 225 N ASN A 17 11.116 5.414 -6.418 1.00 0.00 N ATOM 226 CA ASN A 17 9.992 4.619 -6.883 1.00 0.00 C ATOM 227 C ASN A 17 8.689 5.245 -6.382 1.00 0.00 C ATOM 228 O ASN A 17 7.631 5.045 -6.977 1.00 0.00 O ATOM 229 CB ASN A 17 10.067 3.189 -6.344 1.00 0.00 C ATOM 230 CG ASN A 17 9.873 2.169 -7.467 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.817 1.682 -8.069 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.601 1.873 -7.716 1.00 0.00 N ATOM 0 H ASN A 17 11.651 4.993 -5.658 1.00 0.00 H new ATOM 0 HA ASN A 17 10.024 4.595 -7.972 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.032 3.028 -5.864 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.303 3.044 -5.580 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.367 1.202 -8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.859 2.317 -7.175 1.00 0.00 H new ATOM 239 N CYS A 18 8.807 5.989 -5.292 1.00 0.00 N ATOM 240 CA CYS A 18 7.652 6.645 -4.704 1.00 0.00 C ATOM 241 C CYS A 18 8.121 7.943 -4.044 1.00 0.00 C ATOM 242 O CYS A 18 7.496 8.424 -3.099 1.00 0.00 O ATOM 243 CB CYS A 18 6.925 5.732 -3.715 1.00 0.00 C ATOM 244 SG CYS A 18 6.968 4.003 -4.312 1.00 0.00 S ATOM 0 H CYS A 18 9.686 6.152 -4.800 1.00 0.00 H new ATOM 0 HA CYS A 18 6.926 6.877 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.394 5.798 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.892 6.059 -3.597 1.00 0.00 H new ATOM 249 N HIS A 19 9.217 8.473 -4.566 1.00 0.00 N ATOM 250 CA HIS A 19 9.777 9.706 -4.039 1.00 0.00 C ATOM 251 C HIS A 19 10.407 10.512 -5.177 1.00 0.00 C ATOM 252 O HIS A 19 11.200 9.981 -5.953 1.00 0.00 O ATOM 253 CB HIS A 19 10.761 9.414 -2.904 1.00 0.00 C ATOM 254 CG HIS A 19 10.135 8.740 -1.707 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.918 9.133 -1.176 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.568 7.696 -0.944 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.642 8.354 -0.141 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.667 7.464 0.002 1.00 0.00 N ATOM 0 H HIS A 19 9.733 8.071 -5.349 1.00 0.00 H new ATOM 0 HA HIS A 19 8.983 10.314 -3.606 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.563 8.782 -3.286 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.218 10.350 -2.583 1.00 0.00 H new ATOM 0 HD1 HIS A 19 8.333 9.893 -1.523 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.489 7.150 -1.086 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.761 8.413 0.481 1.00 0.00 H new ATOM 266 N ALA A 20 10.030 11.780 -5.241 1.00 0.00 N ATOM 267 CA ALA A 20 10.547 12.664 -6.271 1.00 0.00 C ATOM 268 C ALA A 20 11.768 13.411 -5.729 1.00 0.00 C ATOM 269 O ALA A 20 11.675 14.112 -4.722 1.00 0.00 O ATOM 270 CB ALA A 20 9.440 13.613 -6.733 1.00 0.00 C ATOM 0 H ALA A 20 9.372 12.217 -4.596 1.00 0.00 H new ATOM 0 HA ALA A 20 10.869 12.092 -7.141 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.828 14.276 -7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.609 13.034 -7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.093 14.206 -5.887 1.00 0.00 H new ATOM 276 N ASP A 21 12.884 13.237 -6.422 1.00 0.00 N ATOM 277 CA ASP A 21 14.121 13.887 -6.023 1.00 0.00 C ATOM 278 C ASP A 21 14.311 13.728 -4.513 1.00 0.00 C ATOM 279 O ASP A 21 14.803 14.638 -3.847 1.00 0.00 O ATOM 280 CB ASP A 21 14.085 15.383 -6.341 1.00 0.00 C ATOM 281 CG ASP A 21 13.523 15.738 -7.719 1.00 0.00 C ATOM 282 OD1 ASP A 21 12.370 16.177 -7.844 1.00 0.00 O ATOM 283 OD2 ASP A 21 14.332 15.545 -8.705 1.00 0.00 O ATOM 0 H ASP A 21 12.957 12.656 -7.257 1.00 0.00 H new ATOM 0 HA ASP A 21 14.939 13.422 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.487 15.886 -5.581 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.097 15.780 -6.265 1.00 0.00 H new ATOM 289 N GLY A 22 13.911 12.567 -4.017 1.00 0.00 N ATOM 290 CA GLY A 22 14.031 12.278 -2.598 1.00 0.00 C ATOM 291 C GLY A 22 13.316 13.339 -1.760 1.00 0.00 C ATOM 292 O GLY A 22 13.921 13.955 -0.883 1.00 0.00 O ATOM 0 H GLY A 22 13.503 11.815 -4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.608 11.296 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.084 12.238 -2.319 1.00 0.00 H new ATOM 296 N GLU A 23 12.038 13.521 -2.059 1.00 0.00 N ATOM 297 CA GLU A 23 11.234 14.497 -1.344 1.00 0.00 C ATOM 298 C GLU A 23 9.842 13.929 -1.056 1.00 0.00 C ATOM 299 O GLU A 23 8.868 14.206 -1.752 1.00 0.00 O ATOM 300 CB GLU A 23 11.140 15.809 -2.126 1.00 0.00 C ATOM 301 CG GLU A 23 11.102 17.010 -1.179 1.00 0.00 C ATOM 302 CD GLU A 23 11.079 18.324 -1.962 1.00 0.00 C ATOM 303 OE1 GLU A 23 10.047 19.012 -1.989 1.00 0.00 O ATOM 304 OE2 GLU A 23 12.184 18.625 -2.555 1.00 0.00 O ATOM 0 H GLU A 23 11.540 13.009 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 23 11.721 14.713 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.994 15.898 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.245 15.803 -2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.220 16.947 -0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.972 16.988 -0.523 1.00 0.00 H new ATOM 312 N PRO A 24 9.772 13.118 0.002 1.00 0.00 N ATOM 313 CA PRO A 24 8.558 12.472 0.456 1.00 0.00 C ATOM 314 C PRO A 24 7.427 13.489 0.503 1.00 0.00 C ATOM 315 O PRO A 24 7.529 14.456 1.257 1.00 0.00 O ATOM 316 CB PRO A 24 8.889 11.956 1.854 1.00 0.00 C ATOM 317 CG PRO A 24 10.351 11.741 1.828 1.00 0.00 C ATOM 318 CD PRO A 24 10.898 12.771 0.842 1.00 0.00 C ATOM 0 HA PRO A 24 8.234 11.665 -0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.607 12.677 2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.355 11.031 2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.785 11.877 2.819 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.593 10.727 1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.288 13.646 1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.717 12.358 0.254 1.00 0.00 H new ATOM 326 N SER A 25 6.389 13.260 -0.287 1.00 0.00 N ATOM 327 CA SER A 25 5.257 14.170 -0.319 1.00 0.00 C ATOM 328 C SER A 25 4.696 14.357 1.093 1.00 0.00 C ATOM 329 O SER A 25 4.766 13.448 1.918 1.00 0.00 O ATOM 330 CB SER A 25 4.165 13.659 -1.260 1.00 0.00 C ATOM 331 OG SER A 25 3.058 13.112 -0.548 1.00 0.00 O ATOM 0 H SER A 25 6.308 12.457 -0.910 1.00 0.00 H new ATOM 0 HA SER A 25 5.603 15.132 -0.697 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.820 14.477 -1.893 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.582 12.899 -1.920 1.00 0.00 H new ATOM 0 HG SER A 25 2.639 12.407 -1.085 1.00 0.00 H new ATOM 337 N LYS A 26 4.151 15.542 1.327 1.00 0.00 N ATOM 338 CA LYS A 26 3.579 15.859 2.624 1.00 0.00 C ATOM 339 C LYS A 26 2.054 15.912 2.505 1.00 0.00 C ATOM 340 O LYS A 26 1.422 16.849 2.990 1.00 0.00 O ATOM 341 CB LYS A 26 4.196 17.143 3.182 1.00 0.00 C ATOM 342 CG LYS A 26 3.838 18.348 2.311 1.00 0.00 C ATOM 343 CD LYS A 26 3.527 19.574 3.171 1.00 0.00 C ATOM 344 CE LYS A 26 3.631 20.861 2.350 1.00 0.00 C ATOM 345 NZ LYS A 26 2.283 21.378 2.024 1.00 0.00 N ATOM 0 H LYS A 26 4.094 16.294 0.640 1.00 0.00 H new ATOM 0 HA LYS A 26 3.816 15.078 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.842 17.308 4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.280 17.037 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.665 18.572 1.637 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.976 18.108 1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.524 19.485 3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.219 19.618 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.190 21.612 2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.186 20.670 1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.372 22.252 1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.762 20.667 1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.766 21.580 2.904 1.00 0.00 H new ATOM 358 N ASP A 27 1.508 14.894 1.856 1.00 0.00 N ATOM 359 CA ASP A 27 0.069 14.812 1.667 1.00 0.00 C ATOM 360 C ASP A 27 -0.366 13.346 1.726 1.00 0.00 C ATOM 361 O ASP A 27 -1.119 12.954 2.616 1.00 0.00 O ATOM 362 CB ASP A 27 -0.339 15.372 0.303 1.00 0.00 C ATOM 363 CG ASP A 27 0.630 15.063 -0.840 1.00 0.00 C ATOM 364 OD1 ASP A 27 0.371 14.186 -1.677 1.00 0.00 O ATOM 365 OD2 ASP A 27 1.705 15.775 -0.850 1.00 0.00 O ATOM 0 H ASP A 27 2.036 14.119 1.454 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.409 15.395 2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.321 14.976 0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.444 16.454 0.388 1.00 0.00 H new ATOM 371 N GLY A 28 0.127 12.576 0.767 1.00 0.00 N ATOM 372 CA GLY A 28 -0.201 11.163 0.699 1.00 0.00 C ATOM 373 C GLY A 28 -0.791 10.802 -0.666 1.00 0.00 C ATOM 374 O GLY A 28 -0.605 9.687 -1.152 1.00 0.00 O ATOM 0 H GLY A 28 0.751 12.905 0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.695 10.569 0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.914 10.913 1.485 1.00 0.00 H new ATOM 378 N ALA A 29 -1.490 11.766 -1.246 1.00 0.00 N ATOM 379 CA ALA A 29 -2.108 11.564 -2.546 1.00 0.00 C ATOM 380 C ALA A 29 -1.018 11.473 -3.615 1.00 0.00 C ATOM 381 O ALA A 29 -0.964 10.541 -4.414 1.00 0.00 O ATOM 382 CB ALA A 29 -3.102 12.695 -2.820 1.00 0.00 C ATOM 0 H ALA A 29 -1.642 12.689 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.666 10.628 -2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.566 12.544 -3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.872 12.698 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.577 13.650 -2.812 1.00 0.00 H new ATOM 388 N TYR A 30 -0.140 12.478 -3.612 1.00 0.00 N ATOM 389 CA TYR A 30 0.952 12.540 -4.563 1.00 0.00 C ATOM 390 C TYR A 30 1.617 11.175 -4.675 1.00 0.00 C ATOM 391 O TYR A 30 1.871 10.728 -5.793 1.00 0.00 O ATOM 392 CB TYR A 30 1.957 13.596 -4.113 1.00 0.00 C ATOM 393 CG TYR A 30 3.054 13.851 -5.120 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.745 13.952 -6.481 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.380 13.987 -4.690 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.762 14.188 -7.414 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.397 14.223 -5.623 1.00 0.00 C ATOM 398 CZ TYR A 30 5.088 14.324 -6.985 1.00 0.00 C ATOM 399 OH TYR A 30 6.079 14.554 -7.893 1.00 0.00 O ATOM 0 H TYR A 30 -0.171 13.258 -2.956 1.00 0.00 H new ATOM 0 HA TYR A 30 0.569 12.817 -5.545 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.429 14.529 -3.919 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.405 13.281 -3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.722 13.848 -6.812 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.618 13.910 -3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.524 14.265 -8.465 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.420 14.327 -5.292 1.00 0.00 H new ATOM 0 HH TYR A 30 6.939 14.624 -7.428 1.00 0.00 H new ATOM 409 N GLU A 31 1.882 10.549 -3.538 1.00 0.00 N ATOM 410 CA GLU A 31 2.515 9.241 -3.534 1.00 0.00 C ATOM 411 C GLU A 31 1.546 8.180 -4.061 1.00 0.00 C ATOM 412 O GLU A 31 1.890 7.409 -4.955 1.00 0.00 O ATOM 413 CB GLU A 31 3.016 8.879 -2.135 1.00 0.00 C ATOM 414 CG GLU A 31 4.209 9.750 -1.737 1.00 0.00 C ATOM 415 CD GLU A 31 4.160 10.101 -0.249 1.00 0.00 C ATOM 416 OE1 GLU A 31 5.195 10.055 0.433 1.00 0.00 O ATOM 417 OE2 GLU A 31 2.995 10.432 0.196 1.00 0.00 O ATOM 0 H GLU A 31 1.670 10.923 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 31 3.380 9.276 -4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.210 9.007 -1.412 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.304 7.828 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.138 9.225 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.210 10.665 -2.330 1.00 0.00 H new ATOM 425 N PHE A 32 0.353 8.176 -3.484 1.00 0.00 N ATOM 426 CA PHE A 32 -0.668 7.223 -3.885 1.00 0.00 C ATOM 427 C PHE A 32 -0.763 7.129 -5.409 1.00 0.00 C ATOM 428 O PHE A 32 -1.202 6.113 -5.946 1.00 0.00 O ATOM 429 CB PHE A 32 -2.000 7.736 -3.333 1.00 0.00 C ATOM 430 CG PHE A 32 -3.227 7.023 -3.905 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.335 5.671 -3.806 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.208 7.741 -4.514 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.474 5.009 -4.337 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.347 7.079 -5.045 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.455 5.727 -4.945 1.00 0.00 C ATOM 0 H PHE A 32 0.071 8.817 -2.743 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.423 6.232 -3.502 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.000 7.623 -2.249 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.082 8.803 -3.543 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.555 5.101 -3.324 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.121 8.815 -4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.561 3.935 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.127 7.649 -5.528 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.321 5.223 -5.349 1.00 0.00 H new ATOM 445 N GLU A 33 -0.346 8.203 -6.063 1.00 0.00 N ATOM 446 CA GLU A 33 -0.378 8.255 -7.515 1.00 0.00 C ATOM 447 C GLU A 33 0.670 7.308 -8.103 1.00 0.00 C ATOM 448 O GLU A 33 0.391 6.583 -9.057 1.00 0.00 O ATOM 449 CB GLU A 33 -0.169 9.684 -8.017 1.00 0.00 C ATOM 450 CG GLU A 33 -1.446 10.232 -8.659 1.00 0.00 C ATOM 451 CD GLU A 33 -1.184 11.577 -9.340 1.00 0.00 C ATOM 452 OE1 GLU A 33 -1.664 12.616 -8.865 1.00 0.00 O ATOM 453 OE2 GLU A 33 -0.451 11.518 -10.400 1.00 0.00 O ATOM 0 H GLU A 33 0.016 9.044 -5.614 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.363 7.928 -7.849 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.129 10.325 -7.187 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.644 9.703 -8.743 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.825 9.518 -9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.218 10.350 -7.899 1.00 0.00 H new ATOM 461 N GLN A 34 1.854 7.345 -7.510 1.00 0.00 N ATOM 462 CA GLN A 34 2.945 6.500 -7.964 1.00 0.00 C ATOM 463 C GLN A 34 2.475 5.049 -8.091 1.00 0.00 C ATOM 464 O GLN A 34 2.924 4.323 -8.976 1.00 0.00 O ATOM 465 CB GLN A 34 4.148 6.606 -7.024 1.00 0.00 C ATOM 466 CG GLN A 34 4.753 8.011 -7.064 1.00 0.00 C ATOM 467 CD GLN A 34 4.864 8.519 -8.503 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.173 7.783 -9.427 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.597 9.814 -8.642 1.00 0.00 N ATOM 0 H GLN A 34 2.082 7.947 -6.719 1.00 0.00 H new ATOM 0 HA GLN A 34 3.262 6.846 -8.948 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.841 6.367 -6.006 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.903 5.873 -7.309 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.135 8.694 -6.480 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.740 7.999 -6.601 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.345 10.373 -7.827 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.645 10.248 -9.564 1.00 0.00 H new ATOM 478 N CYS A 35 1.577 4.671 -7.193 1.00 0.00 N ATOM 479 CA CYS A 35 1.042 3.320 -7.194 1.00 0.00 C ATOM 480 C CYS A 35 -0.186 3.290 -8.106 1.00 0.00 C ATOM 481 O CYS A 35 -1.224 2.741 -7.739 1.00 0.00 O ATOM 482 CB CYS A 35 0.713 2.841 -5.778 1.00 0.00 C ATOM 483 SG CYS A 35 1.681 3.647 -4.451 1.00 0.00 S ATOM 0 H CYS A 35 1.207 5.276 -6.460 1.00 0.00 H new ATOM 0 HA CYS A 35 1.794 2.629 -7.576 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.347 3.011 -5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.878 1.765 -5.726 1.00 0.00 H new ATOM 488 N GLN A 36 -0.027 3.888 -9.278 1.00 0.00 N ATOM 489 CA GLN A 36 -1.110 3.938 -10.246 1.00 0.00 C ATOM 490 C GLN A 36 -0.554 3.853 -11.669 1.00 0.00 C ATOM 491 O GLN A 36 -0.818 4.726 -12.494 1.00 0.00 O ATOM 492 CB GLN A 36 -1.954 5.200 -10.060 1.00 0.00 C ATOM 493 CG GLN A 36 -3.440 4.854 -9.945 1.00 0.00 C ATOM 494 CD GLN A 36 -4.135 5.756 -8.923 1.00 0.00 C ATOM 495 OE1 GLN A 36 -4.713 5.303 -7.949 1.00 0.00 O ATOM 496 NE2 GLN A 36 -4.047 7.054 -9.199 1.00 0.00 N ATOM 0 H GLN A 36 0.835 4.342 -9.579 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.760 3.079 -10.080 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.630 5.730 -9.164 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.798 5.874 -10.903 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.919 4.964 -10.918 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.552 3.811 -9.651 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.548 7.366 -10.032 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.479 7.738 -8.578 1.00 0.00 H new ATOM 505 N SER A 37 0.205 2.795 -11.912 1.00 0.00 N ATOM 506 CA SER A 37 0.800 2.586 -13.221 1.00 0.00 C ATOM 507 C SER A 37 1.117 1.103 -13.420 1.00 0.00 C ATOM 508 O SER A 37 0.413 0.406 -14.149 1.00 0.00 O ATOM 509 CB SER A 37 2.067 3.427 -13.391 1.00 0.00 C ATOM 510 OG SER A 37 2.935 3.319 -12.265 1.00 0.00 O ATOM 0 H SER A 37 0.422 2.073 -11.225 1.00 0.00 H new ATOM 0 HA SER A 37 0.082 2.903 -13.978 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.596 3.108 -14.289 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.792 4.471 -13.538 1.00 0.00 H new ATOM 0 HG SER A 37 3.733 3.869 -12.413 1.00 0.00 H new ATOM 516 N CYS A 38 2.178 0.663 -12.760 1.00 0.00 N ATOM 517 CA CYS A 38 2.598 -0.725 -12.856 1.00 0.00 C ATOM 518 C CYS A 38 1.508 -1.600 -12.231 1.00 0.00 C ATOM 519 O CYS A 38 1.512 -2.818 -12.402 1.00 0.00 O ATOM 520 CB CYS A 38 3.959 -0.951 -12.196 1.00 0.00 C ATOM 521 SG CYS A 38 5.095 0.420 -12.618 1.00 0.00 S ATOM 0 H CYS A 38 2.760 1.244 -12.156 1.00 0.00 H new ATOM 0 HA CYS A 38 2.726 -0.998 -13.904 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.841 -1.017 -11.114 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.381 -1.899 -12.529 1.00 0.00 H new ATOM 526 N HIS A 39 0.602 -0.944 -11.521 1.00 0.00 N ATOM 527 CA HIS A 39 -0.490 -1.647 -10.870 1.00 0.00 C ATOM 528 C HIS A 39 -1.823 -1.180 -11.459 1.00 0.00 C ATOM 529 O HIS A 39 -2.326 -1.772 -12.413 1.00 0.00 O ATOM 530 CB HIS A 39 -0.420 -1.474 -9.352 1.00 0.00 C ATOM 531 CG HIS A 39 0.795 -2.109 -8.717 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.054 -3.467 -8.789 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.816 -1.559 -8.001 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.184 -3.711 -8.141 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.654 -2.528 -7.652 1.00 0.00 N ATOM 0 H HIS A 39 0.602 0.067 -11.382 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.403 -2.717 -11.059 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.426 -0.410 -9.117 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.317 -1.904 -8.906 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.474 -4.161 -9.260 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.925 -0.512 -7.759 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.651 -4.677 -8.021 1.00 0.00 H new ATOM 543 N GLY A 40 -2.358 -0.123 -10.865 1.00 0.00 N ATOM 544 CA GLY A 40 -3.622 0.431 -11.318 1.00 0.00 C ATOM 545 C GLY A 40 -4.395 1.056 -10.156 1.00 0.00 C ATOM 546 O GLY A 40 -3.796 1.548 -9.201 1.00 0.00 O ATOM 0 H GLY A 40 -1.938 0.364 -10.073 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.439 1.184 -12.084 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.223 -0.353 -11.779 1.00 0.00 H new ATOM 550 N SER A 41 -5.714 1.016 -10.274 1.00 0.00 N ATOM 551 CA SER A 41 -6.576 1.572 -9.245 1.00 0.00 C ATOM 552 C SER A 41 -7.306 0.447 -8.508 1.00 0.00 C ATOM 553 O SER A 41 -7.518 -0.629 -9.066 1.00 0.00 O ATOM 554 CB SER A 41 -7.583 2.556 -9.842 1.00 0.00 C ATOM 555 OG SER A 41 -8.680 2.796 -8.965 1.00 0.00 O ATOM 0 H SER A 41 -6.207 0.607 -11.067 1.00 0.00 H new ATOM 0 HA SER A 41 -5.953 2.117 -8.536 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.082 3.499 -10.062 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.955 2.164 -10.789 1.00 0.00 H new ATOM 0 HG SER A 41 -9.299 3.431 -9.382 1.00 0.00 H new ATOM 561 N LEU A 42 -7.669 0.734 -7.267 1.00 0.00 N ATOM 562 CA LEU A 42 -8.371 -0.241 -6.449 1.00 0.00 C ATOM 563 C LEU A 42 -9.703 -0.594 -7.114 1.00 0.00 C ATOM 564 O LEU A 42 -10.223 -1.692 -6.924 1.00 0.00 O ATOM 565 CB LEU A 42 -8.516 0.270 -5.014 1.00 0.00 C ATOM 566 CG LEU A 42 -7.238 0.791 -4.354 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.513 2.066 -3.556 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.583 -0.293 -3.495 1.00 0.00 C ATOM 0 H LEU A 42 -7.491 1.627 -6.808 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.796 -1.164 -6.378 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.256 1.070 -5.008 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.914 -0.538 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.529 1.051 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.588 2.415 -3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.900 2.836 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.247 1.857 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.677 0.104 -3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.276 -0.607 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.329 -1.149 -4.120 1.00 0.00 H new ATOM 580 N ALA A 43 -10.216 0.357 -7.879 1.00 0.00 N ATOM 581 CA ALA A 43 -11.477 0.160 -8.573 1.00 0.00 C ATOM 582 C ALA A 43 -11.273 -0.830 -9.722 1.00 0.00 C ATOM 583 O ALA A 43 -12.230 -1.216 -10.391 1.00 0.00 O ATOM 584 CB ALA A 43 -12.012 1.510 -9.055 1.00 0.00 C ATOM 0 H ALA A 43 -9.781 1.267 -8.034 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.222 -0.264 -7.900 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.958 1.362 -9.576 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.168 2.166 -8.199 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.292 1.965 -9.734 1.00 0.00 H new ATOM 590 N GLU A 44 -10.019 -1.212 -9.916 1.00 0.00 N ATOM 591 CA GLU A 44 -9.677 -2.149 -10.972 1.00 0.00 C ATOM 592 C GLU A 44 -8.981 -3.379 -10.385 1.00 0.00 C ATOM 593 O GLU A 44 -8.196 -4.036 -11.067 1.00 0.00 O ATOM 594 CB GLU A 44 -8.805 -1.481 -12.037 1.00 0.00 C ATOM 595 CG GLU A 44 -9.441 -1.603 -13.423 1.00 0.00 C ATOM 596 CD GLU A 44 -8.870 -2.801 -14.184 1.00 0.00 C ATOM 597 OE1 GLU A 44 -8.796 -3.909 -13.632 1.00 0.00 O ATOM 598 OE2 GLU A 44 -8.496 -2.550 -15.393 1.00 0.00 O ATOM 0 H GLU A 44 -9.228 -0.889 -9.359 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.598 -2.473 -11.456 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.664 -0.429 -11.789 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.817 -1.942 -12.045 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.521 -1.712 -13.323 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.264 -0.689 -13.990 1.00 0.00 H new ATOM 606 N MET A 45 -9.294 -3.653 -9.127 1.00 0.00 N ATOM 607 CA MET A 45 -8.708 -4.792 -8.441 1.00 0.00 C ATOM 608 C MET A 45 -9.792 -5.757 -7.957 1.00 0.00 C ATOM 609 O MET A 45 -10.965 -5.596 -8.290 1.00 0.00 O ATOM 610 CB MET A 45 -7.889 -4.302 -7.246 1.00 0.00 C ATOM 611 CG MET A 45 -6.734 -3.409 -7.701 1.00 0.00 C ATOM 612 SD MET A 45 -5.431 -3.426 -6.481 1.00 0.00 S ATOM 613 CE MET A 45 -4.529 -1.965 -6.970 1.00 0.00 C ATOM 0 H MET A 45 -9.946 -3.106 -8.565 1.00 0.00 H new ATOM 0 HA MET A 45 -8.063 -5.322 -9.141 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.533 -3.749 -6.562 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.497 -5.157 -6.695 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.350 -3.757 -8.660 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.089 -2.390 -7.851 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.629 -2.257 -7.510 1.00 0.00 H new ATOM 0 HE2 MET A 45 -5.156 -1.349 -7.615 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.251 -1.395 -6.083 1.00 0.00 H new ATOM 623 N ASP A 46 -9.361 -6.739 -7.180 1.00 0.00 N ATOM 624 CA ASP A 46 -10.280 -7.730 -6.646 1.00 0.00 C ATOM 625 C ASP A 46 -11.474 -7.020 -6.006 1.00 0.00 C ATOM 626 O ASP A 46 -11.526 -5.791 -5.974 1.00 0.00 O ATOM 627 CB ASP A 46 -9.605 -8.584 -5.571 1.00 0.00 C ATOM 628 CG ASP A 46 -8.209 -8.117 -5.155 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.908 -7.989 -3.959 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.401 -7.877 -6.132 1.00 0.00 O ATOM 0 H ASP A 46 -8.387 -6.870 -6.907 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.599 -8.371 -7.468 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.244 -8.601 -4.688 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.535 -9.609 -5.934 1.00 0.00 H new ATOM 636 N ASP A 47 -12.405 -7.823 -5.512 1.00 0.00 N ATOM 637 CA ASP A 47 -13.595 -7.287 -4.875 1.00 0.00 C ATOM 638 C ASP A 47 -13.272 -6.926 -3.424 1.00 0.00 C ATOM 639 O ASP A 47 -14.164 -6.564 -2.657 1.00 0.00 O ATOM 640 CB ASP A 47 -14.726 -8.317 -4.866 1.00 0.00 C ATOM 641 CG ASP A 47 -14.343 -9.693 -4.318 1.00 0.00 C ATOM 642 OD1 ASP A 47 -13.155 -10.017 -4.178 1.00 0.00 O ATOM 643 OD2 ASP A 47 -15.339 -10.460 -4.025 1.00 0.00 O ATOM 0 H ASP A 47 -12.359 -8.842 -5.540 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.912 -6.409 -5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -15.551 -7.923 -4.273 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -15.095 -8.438 -5.884 1.00 0.00 H new ATOM 649 N ASN A 48 -11.995 -7.036 -3.090 1.00 0.00 N ATOM 650 CA ASN A 48 -11.544 -6.726 -1.744 1.00 0.00 C ATOM 651 C ASN A 48 -10.893 -5.341 -1.736 1.00 0.00 C ATOM 652 O ASN A 48 -10.972 -4.620 -0.742 1.00 0.00 O ATOM 653 CB ASN A 48 -10.503 -7.740 -1.265 1.00 0.00 C ATOM 654 CG ASN A 48 -10.989 -9.173 -1.490 1.00 0.00 C ATOM 655 OD1 ASN A 48 -12.119 -9.418 -1.879 1.00 0.00 O ATOM 656 ND2 ASN A 48 -10.075 -10.102 -1.224 1.00 0.00 N ATOM 0 H ASN A 48 -11.258 -7.336 -3.728 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.410 -6.758 -1.082 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.565 -7.583 -1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.298 -7.584 -0.206 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.302 -11.089 -1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.147 -9.827 -0.901 1.00 0.00 H new ATOM 663 N HIS A 49 -10.265 -5.010 -2.855 1.00 0.00 N ATOM 664 CA HIS A 49 -9.602 -3.724 -2.988 1.00 0.00 C ATOM 665 C HIS A 49 -10.619 -2.664 -3.414 1.00 0.00 C ATOM 666 O HIS A 49 -10.518 -1.505 -3.013 1.00 0.00 O ATOM 667 CB HIS A 49 -8.413 -3.824 -3.946 1.00 0.00 C ATOM 668 CG HIS A 49 -7.176 -4.433 -3.329 1.00 0.00 C ATOM 669 ND1 HIS A 49 -7.007 -5.799 -3.182 1.00 0.00 N ATOM 670 CD2 HIS A 49 -6.052 -3.849 -2.823 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.831 -6.016 -2.612 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.241 -4.806 -2.390 1.00 0.00 N ATOM 0 H HIS A 49 -10.201 -5.610 -3.677 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.194 -3.419 -2.024 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.706 -4.419 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.170 -2.827 -4.313 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.675 -6.517 -3.465 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.855 -2.788 -2.782 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.413 -6.981 -2.366 1.00 0.00 H new ATOM 680 N LYS A 50 -11.576 -3.098 -4.222 1.00 0.00 N ATOM 681 CA LYS A 50 -12.610 -2.201 -4.707 1.00 0.00 C ATOM 682 C LYS A 50 -13.262 -1.491 -3.518 1.00 0.00 C ATOM 683 O LYS A 50 -13.121 -0.287 -3.320 1.00 0.00 O ATOM 684 CB LYS A 50 -13.604 -2.957 -5.592 1.00 0.00 C ATOM 685 CG LYS A 50 -13.113 -3.015 -7.040 1.00 0.00 C ATOM 686 CD LYS A 50 -14.276 -3.261 -8.003 1.00 0.00 C ATOM 687 CE LYS A 50 -14.695 -4.733 -7.993 1.00 0.00 C ATOM 688 NZ LYS A 50 -15.778 -4.970 -8.973 1.00 0.00 N ATOM 0 H LYS A 50 -11.656 -4.060 -4.553 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.177 -1.428 -5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.741 -3.969 -5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.577 -2.467 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.615 -2.080 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.374 -3.809 -7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.124 -2.636 -7.722 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.985 -2.969 -9.012 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.838 -5.363 -8.230 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.031 -5.015 -6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.050 -5.973 -8.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.601 -4.383 -8.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.445 -4.720 -9.926 1.00 0.00 H new ATOM 701 N PRO A 51 -13.989 -2.278 -2.721 1.00 0.00 N ATOM 702 CA PRO A 51 -14.690 -1.819 -1.541 1.00 0.00 C ATOM 703 C PRO A 51 -13.926 -0.663 -0.910 1.00 0.00 C ATOM 704 O PRO A 51 -14.543 0.349 -0.583 1.00 0.00 O ATOM 705 CB PRO A 51 -14.721 -3.028 -0.609 1.00 0.00 C ATOM 706 CG PRO A 51 -14.681 -4.225 -1.583 1.00 0.00 C ATOM 707 CD PRO A 51 -14.175 -3.698 -2.924 1.00 0.00 C ATOM 0 HA PRO A 51 -15.694 -1.455 -1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.869 -3.034 0.071 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.621 -3.039 0.006 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -14.024 -5.008 -1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.672 -4.666 -1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -13.241 -4.181 -3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.893 -3.892 -3.721 1.00 0.00 H new ATOM 715 N HIS A 52 -12.621 -0.830 -0.752 1.00 0.00 N ATOM 716 CA HIS A 52 -11.799 0.211 -0.159 1.00 0.00 C ATOM 717 C HIS A 52 -11.611 1.351 -1.162 1.00 0.00 C ATOM 718 O HIS A 52 -11.750 2.521 -0.811 1.00 0.00 O ATOM 719 CB HIS A 52 -10.473 -0.363 0.343 1.00 0.00 C ATOM 720 CG HIS A 52 -10.615 -1.309 1.510 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.211 -2.632 1.457 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.120 -1.112 2.762 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.467 -3.195 2.629 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.031 -2.251 3.436 1.00 0.00 N ATOM 0 H HIS A 52 -12.113 -1.671 -1.025 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.303 0.623 0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.982 -0.886 -0.477 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.820 0.460 0.633 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.788 -3.095 0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.524 -0.185 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.265 -4.221 2.898 1.00 0.00 H new ATOM 732 N ASP A 53 -11.297 0.968 -2.391 1.00 0.00 N ATOM 733 CA ASP A 53 -11.088 1.943 -3.448 1.00 0.00 C ATOM 734 C ASP A 53 -11.819 3.239 -3.092 1.00 0.00 C ATOM 735 O ASP A 53 -13.047 3.297 -3.141 1.00 0.00 O ATOM 736 CB ASP A 53 -11.644 1.438 -4.781 1.00 0.00 C ATOM 737 CG ASP A 53 -11.338 2.328 -5.988 1.00 0.00 C ATOM 738 OD1 ASP A 53 -10.171 2.517 -6.363 1.00 0.00 O ATOM 739 OD2 ASP A 53 -12.373 2.845 -6.559 1.00 0.00 O ATOM 0 H ASP A 53 -11.182 -0.004 -2.678 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.015 2.111 -3.545 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.242 0.443 -4.971 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.725 1.334 -4.690 1.00 0.00 H new ATOM 745 N GLY A 54 -11.034 4.247 -2.742 1.00 0.00 N ATOM 746 CA GLY A 54 -11.591 5.539 -2.378 1.00 0.00 C ATOM 747 C GLY A 54 -11.885 5.606 -0.878 1.00 0.00 C ATOM 748 O GLY A 54 -12.986 5.978 -0.474 1.00 0.00 O ATOM 0 H GLY A 54 -10.016 4.195 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.893 6.330 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.508 5.715 -2.940 1.00 0.00 H new ATOM 752 N LEU A 55 -10.882 5.240 -0.094 1.00 0.00 N ATOM 753 CA LEU A 55 -11.019 5.255 1.352 1.00 0.00 C ATOM 754 C LEU A 55 -9.641 5.445 1.989 1.00 0.00 C ATOM 755 O LEU A 55 -9.377 6.474 2.610 1.00 0.00 O ATOM 756 CB LEU A 55 -11.751 4.000 1.834 1.00 0.00 C ATOM 757 CG LEU A 55 -13.275 4.023 1.707 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.882 2.689 2.148 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.872 5.204 2.475 1.00 0.00 C ATOM 0 H LEU A 55 -9.971 4.931 -0.433 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.635 6.097 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.372 3.145 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.496 3.834 2.881 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.527 4.161 0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.967 2.732 2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.491 1.887 1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.621 2.497 3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.957 5.197 2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.611 5.121 3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.474 6.137 2.075 1.00 0.00 H new ATOM 771 N LEU A 56 -8.799 4.438 1.814 1.00 0.00 N ATOM 772 CA LEU A 56 -7.455 4.482 2.363 1.00 0.00 C ATOM 773 C LEU A 56 -6.443 4.206 1.249 1.00 0.00 C ATOM 774 O LEU A 56 -6.767 3.551 0.259 1.00 0.00 O ATOM 775 CB LEU A 56 -7.332 3.529 3.554 1.00 0.00 C ATOM 776 CG LEU A 56 -7.023 2.069 3.217 1.00 0.00 C ATOM 777 CD1 LEU A 56 -5.908 1.524 4.111 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.287 1.211 3.289 1.00 0.00 C ATOM 0 H LEU A 56 -9.022 3.586 1.299 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.236 5.476 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.548 3.903 4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.265 3.561 4.117 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.662 2.024 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.708 0.485 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -5.004 2.115 3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.217 1.584 5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.040 0.178 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.701 1.257 4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -9.022 1.586 2.577 1.00 0.00 H new ATOM 790 N MET A 57 -5.238 4.720 1.447 1.00 0.00 N ATOM 791 CA MET A 57 -4.177 4.538 0.470 1.00 0.00 C ATOM 792 C MET A 57 -3.586 3.130 0.561 1.00 0.00 C ATOM 793 O MET A 57 -3.884 2.386 1.493 1.00 0.00 O ATOM 794 CB MET A 57 -3.076 5.572 0.714 1.00 0.00 C ATOM 795 CG MET A 57 -3.405 6.897 0.024 1.00 0.00 C ATOM 796 SD MET A 57 -2.253 8.158 0.543 1.00 0.00 S ATOM 797 CE MET A 57 -3.323 9.150 1.572 1.00 0.00 C ATOM 0 H MET A 57 -4.973 5.262 2.269 1.00 0.00 H new ATOM 0 HA MET A 57 -4.598 4.672 -0.527 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.957 5.736 1.785 1.00 0.00 H new ATOM 0 HB3 MET A 57 -2.125 5.191 0.342 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.359 6.774 -1.058 1.00 0.00 H new ATOM 0 HG3 MET A 57 -4.423 7.200 0.268 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.723 9.702 2.295 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.878 9.852 0.950 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.023 8.502 2.100 1.00 0.00 H new ATOM 807 N CYS A 58 -2.757 2.807 -0.421 1.00 0.00 N ATOM 808 CA CYS A 58 -2.121 1.502 -0.465 1.00 0.00 C ATOM 809 C CYS A 58 -1.250 1.350 0.784 1.00 0.00 C ATOM 810 O CYS A 58 -1.571 0.567 1.677 1.00 0.00 O ATOM 811 CB CYS A 58 -1.313 1.309 -1.750 1.00 0.00 C ATOM 812 SG CYS A 58 -2.145 1.886 -3.274 1.00 0.00 S ATOM 0 H CYS A 58 -2.511 3.427 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.884 0.723 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.365 1.837 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.079 0.250 -1.860 1.00 0.00 H new ATOM 817 N ALA A 59 -0.166 2.110 0.807 1.00 0.00 N ATOM 818 CA ALA A 59 0.753 2.070 1.932 1.00 0.00 C ATOM 819 C ALA A 59 -0.043 1.938 3.231 1.00 0.00 C ATOM 820 O ALA A 59 0.204 1.032 4.026 1.00 0.00 O ATOM 821 CB ALA A 59 1.637 3.319 1.914 1.00 0.00 C ATOM 0 H ALA A 59 0.097 2.758 0.064 1.00 0.00 H new ATOM 0 HA ALA A 59 1.411 1.204 1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.326 3.289 2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.204 3.350 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.011 4.209 1.988 1.00 0.00 H new ATOM 827 N ASP A 60 -0.984 2.854 3.407 1.00 0.00 N ATOM 828 CA ASP A 60 -1.819 2.852 4.596 1.00 0.00 C ATOM 829 C ASP A 60 -2.119 1.407 5.000 1.00 0.00 C ATOM 830 O ASP A 60 -2.264 1.106 6.184 1.00 0.00 O ATOM 831 CB ASP A 60 -3.151 3.557 4.336 1.00 0.00 C ATOM 832 CG ASP A 60 -3.046 5.059 4.067 1.00 0.00 C ATOM 833 OD1 ASP A 60 -1.968 5.575 3.738 1.00 0.00 O ATOM 834 OD2 ASP A 60 -4.146 5.717 4.211 1.00 0.00 O ATOM 0 H ASP A 60 -1.187 3.603 2.745 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.282 3.378 5.386 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.635 3.083 3.482 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.801 3.402 5.197 1.00 0.00 H new ATOM 840 N CYS A 61 -2.204 0.550 3.992 1.00 0.00 N ATOM 841 CA CYS A 61 -2.485 -0.856 4.227 1.00 0.00 C ATOM 842 C CYS A 61 -1.193 -1.646 4.014 1.00 0.00 C ATOM 843 O CYS A 61 -0.793 -2.433 4.871 1.00 0.00 O ATOM 844 CB CYS A 61 -3.619 -1.363 3.333 1.00 0.00 C ATOM 845 SG CYS A 61 -5.107 -1.704 4.342 1.00 0.00 S ATOM 0 H CYS A 61 -2.083 0.803 3.011 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.829 -0.995 5.252 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.850 -0.621 2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.306 -2.269 2.814 1.00 0.00 H new ATOM 850 N HIS A 62 -0.575 -1.410 2.866 1.00 0.00 N ATOM 851 CA HIS A 62 0.664 -2.089 2.530 1.00 0.00 C ATOM 852 C HIS A 62 1.851 -1.298 3.083 1.00 0.00 C ATOM 853 O HIS A 62 2.763 -0.938 2.340 1.00 0.00 O ATOM 854 CB HIS A 62 0.762 -2.326 1.021 1.00 0.00 C ATOM 855 CG HIS A 62 -0.275 -3.283 0.481 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.359 -4.603 0.886 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.269 -3.096 -0.433 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.362 -5.177 0.237 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.924 -4.241 -0.580 1.00 0.00 N ATOM 0 H HIS A 62 -0.910 -0.758 2.157 1.00 0.00 H new ATOM 0 HA HIS A 62 0.680 -3.074 2.997 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.663 -1.370 0.506 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.754 -2.712 0.788 1.00 0.00 H new ATOM 0 HD1 HIS A 62 0.248 -5.057 1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.487 -2.173 -0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.678 -6.205 0.338 1.00 0.00 H new ATOM 867 N ALA A 63 1.801 -1.050 4.384 1.00 0.00 N ATOM 868 CA ALA A 63 2.860 -0.307 5.045 1.00 0.00 C ATOM 869 C ALA A 63 4.210 -0.716 4.453 1.00 0.00 C ATOM 870 O ALA A 63 4.811 -1.719 4.830 1.00 0.00 O ATOM 871 CB ALA A 63 2.788 -0.550 6.554 1.00 0.00 C ATOM 0 H ALA A 63 1.044 -1.351 4.998 1.00 0.00 H new ATOM 0 HA ALA A 63 2.738 0.764 4.880 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.582 0.007 7.051 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.821 -0.217 6.930 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.909 -1.614 6.757 1.00 0.00 H new ATOM 877 N PRO A 64 4.678 0.097 3.503 1.00 0.00 N ATOM 878 CA PRO A 64 5.933 -0.097 2.809 1.00 0.00 C ATOM 879 C PRO A 64 7.085 0.012 3.798 1.00 0.00 C ATOM 880 O PRO A 64 7.872 -0.928 3.900 1.00 0.00 O ATOM 881 CB PRO A 64 5.989 1.028 1.778 1.00 0.00 C ATOM 882 CG PRO A 64 4.512 1.501 1.614 1.00 0.00 C ATOM 883 CD PRO A 64 3.997 1.285 3.036 1.00 0.00 C ATOM 0 HA PRO A 64 6.010 -1.077 2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.629 1.843 2.118 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.398 0.675 0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.442 2.543 1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 64 3.965 0.909 0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.219 2.143 3.671 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.915 1.151 3.048 1.00 0.00 H new ATOM 891 N HIS A 65 7.165 1.136 4.496 1.00 0.00 N ATOM 892 CA HIS A 65 8.227 1.341 5.465 1.00 0.00 C ATOM 893 C HIS A 65 7.846 0.682 6.792 1.00 0.00 C ATOM 894 O HIS A 65 7.773 1.349 7.823 1.00 0.00 O ATOM 895 CB HIS A 65 8.547 2.830 5.613 1.00 0.00 C ATOM 896 CG HIS A 65 9.207 3.440 4.399 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.359 2.924 3.833 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.863 4.527 3.650 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.686 3.674 2.791 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.757 4.668 2.680 1.00 0.00 N ATOM 0 H HIS A 65 6.511 1.914 4.409 1.00 0.00 H new ATOM 0 HA HIS A 65 9.142 0.865 5.113 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.624 3.371 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.199 2.967 6.476 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.870 2.105 4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.008 5.165 3.818 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.537 3.525 2.144 1.00 0.00 H new ATOM 908 N GLU A 66 7.613 -0.621 6.723 1.00 0.00 N ATOM 909 CA GLU A 66 7.241 -1.378 7.907 1.00 0.00 C ATOM 910 C GLU A 66 6.926 -2.827 7.532 1.00 0.00 C ATOM 911 O GLU A 66 7.609 -3.749 7.973 1.00 0.00 O ATOM 912 CB GLU A 66 6.057 -0.727 8.624 1.00 0.00 C ATOM 913 CG GLU A 66 6.402 -0.420 10.083 1.00 0.00 C ATOM 914 CD GLU A 66 5.888 -1.523 11.011 1.00 0.00 C ATOM 915 OE1 GLU A 66 6.647 -2.033 11.848 1.00 0.00 O ATOM 916 OE2 GLU A 66 4.651 -1.847 10.840 1.00 0.00 O ATOM 0 H GLU A 66 7.675 -1.171 5.866 1.00 0.00 H new ATOM 0 HA GLU A 66 8.085 -1.377 8.596 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.778 0.193 8.111 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.193 -1.390 8.582 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.482 -0.322 10.192 1.00 0.00 H new ATOM 0 HG3 GLU A 66 5.964 0.536 10.371 1.00 0.00 H new ATOM 924 N ALA A 67 5.889 -2.983 6.721 1.00 0.00 N ATOM 925 CA ALA A 67 5.475 -4.305 6.282 1.00 0.00 C ATOM 926 C ALA A 67 6.637 -4.984 5.555 1.00 0.00 C ATOM 927 O ALA A 67 7.709 -4.398 5.407 1.00 0.00 O ATOM 928 CB ALA A 67 4.228 -4.183 5.403 1.00 0.00 C ATOM 0 H ALA A 67 5.324 -2.216 6.357 1.00 0.00 H new ATOM 0 HA ALA A 67 5.212 -4.929 7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.917 -5.174 5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.423 -3.722 5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.455 -3.566 4.534 1.00 0.00 H new ATOM 934 N LYS A 68 6.386 -6.210 5.120 1.00 0.00 N ATOM 935 CA LYS A 68 7.398 -6.975 4.412 1.00 0.00 C ATOM 936 C LYS A 68 6.727 -7.819 3.327 1.00 0.00 C ATOM 937 O LYS A 68 5.703 -8.454 3.574 1.00 0.00 O ATOM 938 CB LYS A 68 8.238 -7.792 5.396 1.00 0.00 C ATOM 939 CG LYS A 68 8.295 -7.112 6.765 1.00 0.00 C ATOM 940 CD LYS A 68 9.286 -7.821 7.689 1.00 0.00 C ATOM 941 CE LYS A 68 10.262 -6.824 8.316 1.00 0.00 C ATOM 942 NZ LYS A 68 11.551 -7.482 8.624 1.00 0.00 N ATOM 0 H LYS A 68 5.496 -6.693 5.244 1.00 0.00 H new ATOM 0 HA LYS A 68 8.098 -6.308 3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.814 -8.791 5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.248 -7.913 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 68 8.587 -6.069 6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.304 -7.115 7.218 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.744 -8.347 8.475 1.00 0.00 H new ATOM 0 HD3 LYS A 68 9.840 -8.572 7.126 1.00 0.00 H new ATOM 0 HE2 LYS A 68 10.427 -5.990 7.634 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.832 -6.410 9.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 12.201 -6.790 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 11.391 -8.263 9.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.968 -7.856 7.748 1.00 0.00 H new ATOM 955 N VAL A 69 7.331 -7.798 2.148 1.00 0.00 N ATOM 956 CA VAL A 69 6.804 -8.554 1.024 1.00 0.00 C ATOM 957 C VAL A 69 6.273 -9.899 1.524 1.00 0.00 C ATOM 958 O VAL A 69 6.971 -10.622 2.233 1.00 0.00 O ATOM 959 CB VAL A 69 7.877 -8.700 -0.057 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.664 -9.977 -0.873 1.00 0.00 C ATOM 961 CG2 VAL A 69 7.911 -7.469 -0.965 1.00 0.00 C ATOM 0 H VAL A 69 8.180 -7.270 1.946 1.00 0.00 H new ATOM 0 HA VAL A 69 5.969 -8.025 0.565 1.00 0.00 H new ATOM 0 HB VAL A 69 8.844 -8.777 0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.440 -10.056 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 69 7.713 -10.843 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.686 -9.943 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.682 -7.598 -1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.942 -7.347 -1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.133 -6.584 -0.369 1.00 0.00 H new ATOM 971 N GLY A 70 5.041 -10.194 1.134 1.00 0.00 N ATOM 972 CA GLY A 70 4.407 -11.439 1.534 1.00 0.00 C ATOM 973 C GLY A 70 3.824 -11.329 2.944 1.00 0.00 C ATOM 974 O GLY A 70 3.659 -12.336 3.632 1.00 0.00 O ATOM 0 H GLY A 70 4.465 -9.592 0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.616 -11.691 0.828 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.135 -12.249 1.500 1.00 0.00 H new ATOM 978 N GLU A 71 3.526 -10.098 3.332 1.00 0.00 N ATOM 979 CA GLU A 71 2.964 -9.844 4.648 1.00 0.00 C ATOM 980 C GLU A 71 1.515 -9.370 4.523 1.00 0.00 C ATOM 981 O GLU A 71 1.251 -8.169 4.490 1.00 0.00 O ATOM 982 CB GLU A 71 3.809 -8.826 5.418 1.00 0.00 C ATOM 983 CG GLU A 71 3.234 -8.581 6.814 1.00 0.00 C ATOM 984 CD GLU A 71 4.322 -8.705 7.884 1.00 0.00 C ATOM 985 OE1 GLU A 71 5.217 -7.850 7.959 1.00 0.00 O ATOM 986 OE2 GLU A 71 4.213 -9.733 8.656 1.00 0.00 O ATOM 0 H GLU A 71 3.663 -9.266 2.759 1.00 0.00 H new ATOM 0 HA GLU A 71 2.974 -10.777 5.212 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.834 -9.187 5.501 1.00 0.00 H new ATOM 0 HB3 GLU A 71 3.846 -7.887 4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 71 2.787 -7.588 6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.438 -9.298 7.015 1.00 0.00 H new ATOM 994 N LYS A 72 0.613 -10.339 4.458 1.00 0.00 N ATOM 995 CA LYS A 72 -0.803 -10.036 4.338 1.00 0.00 C ATOM 996 C LYS A 72 -1.252 -9.225 5.555 1.00 0.00 C ATOM 997 O LYS A 72 -1.289 -9.708 6.684 1.00 0.00 O ATOM 998 CB LYS A 72 -1.609 -11.319 4.123 1.00 0.00 C ATOM 999 CG LYS A 72 -1.460 -12.266 5.316 1.00 0.00 C ATOM 1000 CD LYS A 72 -0.816 -13.587 4.890 1.00 0.00 C ATOM 1001 CE LYS A 72 0.332 -13.965 5.828 1.00 0.00 C ATOM 1002 NZ LYS A 72 -0.189 -14.330 7.165 1.00 0.00 N ATOM 0 H LYS A 72 0.835 -11.334 4.486 1.00 0.00 H new ATOM 0 HA LYS A 72 -0.987 -9.420 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -2.661 -11.072 3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -1.271 -11.817 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -0.852 -11.793 6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -2.438 -12.459 5.756 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -1.566 -14.378 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -0.443 -13.501 3.869 1.00 0.00 H new ATOM 0 HE2 LYS A 72 0.892 -14.801 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 72 1.026 -13.130 5.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.602 -14.600 7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.689 -13.516 7.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.847 -15.131 7.075 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.596 -7.962 5.294 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.052 -7.018 6.293 1.00 0.00 C ATOM 1017 C PRO A 73 -3.139 -7.659 7.143 1.00 0.00 C ATOM 1018 O PRO A 73 -3.781 -8.599 6.677 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.605 -5.840 5.494 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.768 -5.867 4.222 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.564 -7.361 3.979 1.00 0.00 C ATOM 0 HA PRO A 73 -1.260 -6.704 6.973 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.667 -5.960 5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.492 -4.899 6.032 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.284 -5.389 3.389 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.820 -5.346 4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -2.348 -7.768 3.340 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.614 -7.554 3.480 1.00 0.00 H new ATOM 1029 N THR A 74 -3.322 -7.152 8.353 1.00 0.00 N ATOM 1030 CA THR A 74 -4.334 -7.693 9.246 1.00 0.00 C ATOM 1031 C THR A 74 -5.520 -6.732 9.351 1.00 0.00 C ATOM 1032 O THR A 74 -5.337 -5.534 9.559 1.00 0.00 O ATOM 1033 CB THR A 74 -3.668 -7.987 10.592 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.060 -6.751 10.955 1.00 0.00 O ATOM 1035 CG2 THR A 74 -2.493 -8.958 10.464 1.00 0.00 C ATOM 0 H THR A 74 -2.787 -6.373 8.736 1.00 0.00 H new ATOM 0 HA THR A 74 -4.745 -8.626 8.860 1.00 0.00 H new ATOM 0 HB THR A 74 -4.406 -8.400 11.280 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.606 -6.851 11.818 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.056 -9.132 11.447 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.845 -9.903 10.051 1.00 0.00 H new ATOM 0 HG23 THR A 74 -1.739 -8.531 9.803 1.00 0.00 H new ATOM 1043 N CYS A 75 -6.710 -7.295 9.204 1.00 0.00 N ATOM 1044 CA CYS A 75 -7.927 -6.504 9.280 1.00 0.00 C ATOM 1045 C CYS A 75 -8.147 -6.101 10.740 1.00 0.00 C ATOM 1046 O CYS A 75 -8.521 -4.964 11.024 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.129 -7.258 8.709 1.00 0.00 C ATOM 1048 SG CYS A 75 -8.752 -8.327 7.272 1.00 0.00 S ATOM 0 H CYS A 75 -6.858 -8.290 9.033 1.00 0.00 H new ATOM 0 HA CYS A 75 -7.820 -5.608 8.668 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.562 -7.873 9.498 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.889 -6.534 8.416 1.00 0.00 H new ATOM 1053 N ASP A 76 -7.906 -7.055 11.627 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.073 -6.813 13.050 1.00 0.00 C ATOM 1055 C ASP A 76 -7.534 -5.423 13.394 1.00 0.00 C ATOM 1056 O ASP A 76 -8.000 -4.790 14.340 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.297 -7.839 13.878 1.00 0.00 C ATOM 1058 CG ASP A 76 -6.101 -8.474 13.165 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -6.254 -9.422 12.381 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -4.957 -7.947 13.446 1.00 0.00 O ATOM 0 H ASP A 76 -7.596 -7.997 11.388 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.135 -6.891 13.282 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -6.943 -7.356 14.789 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.982 -8.631 14.182 1.00 0.00 H new ATOM 1066 N THR A 77 -6.561 -4.990 12.606 1.00 0.00 N ATOM 1067 CA THR A 77 -5.954 -3.686 12.816 1.00 0.00 C ATOM 1068 C THR A 77 -7.007 -2.583 12.700 1.00 0.00 C ATOM 1069 O THR A 77 -7.030 -1.655 13.508 1.00 0.00 O ATOM 1070 CB THR A 77 -4.803 -3.535 11.819 1.00 0.00 C ATOM 1071 OG1 THR A 77 -3.940 -4.629 12.116 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.947 -2.298 12.096 1.00 0.00 C ATOM 0 H THR A 77 -6.178 -5.518 11.822 1.00 0.00 H new ATOM 0 HA THR A 77 -5.545 -3.597 13.823 1.00 0.00 H new ATOM 0 HB THR A 77 -5.205 -3.479 10.807 1.00 0.00 H new ATOM 0 HG1 THR A 77 -3.820 -5.178 11.313 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.145 -2.238 11.360 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.567 -1.404 12.030 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.518 -2.369 13.095 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.853 -2.720 11.690 1.00 0.00 N ATOM 1081 CA CYS A 78 -8.906 -1.746 11.458 1.00 0.00 C ATOM 1082 C CYS A 78 -10.247 -2.395 11.807 1.00 0.00 C ATOM 1083 O CYS A 78 -11.024 -1.844 12.585 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.884 -1.219 10.022 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.630 0.104 9.859 1.00 0.00 S ATOM 0 H CYS A 78 -7.831 -3.491 11.023 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.747 -0.877 12.096 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.659 -2.032 9.331 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.867 -0.834 9.752 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.476 -3.558 11.215 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.709 -4.289 11.454 1.00 0.00 C ATOM 1092 C HIS A 79 -11.494 -5.305 12.578 1.00 0.00 C ATOM 1093 O HIS A 79 -11.058 -6.428 12.329 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.218 -4.932 10.163 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.301 -3.980 8.993 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.000 -2.786 9.047 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.765 -4.057 7.741 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.884 -2.181 7.873 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.119 -2.971 7.066 1.00 0.00 N ATOM 0 H HIS A 79 -9.829 -4.012 10.571 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.488 -3.599 11.779 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.561 -5.760 9.898 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.206 -5.355 10.345 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -13.516 -2.432 9.853 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.156 -4.865 7.363 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.319 -1.230 7.603 1.00 0.00 H new ATOM 1107 N ASP A 80 -11.811 -4.874 13.790 1.00 0.00 N ATOM 1108 CA ASP A 80 -11.658 -5.732 14.953 1.00 0.00 C ATOM 1109 C ASP A 80 -12.965 -6.490 15.198 1.00 0.00 C ATOM 1110 O ASP A 80 -13.300 -6.803 16.339 1.00 0.00 O ATOM 1111 CB ASP A 80 -11.345 -4.912 16.205 1.00 0.00 C ATOM 1112 CG ASP A 80 -10.378 -5.575 17.188 1.00 0.00 C ATOM 1113 OD1 ASP A 80 -9.197 -5.789 16.875 1.00 0.00 O ATOM 1114 OD2 ASP A 80 -10.888 -5.880 18.333 1.00 0.00 O ATOM 0 H ASP A 80 -12.173 -3.942 13.992 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.836 -6.420 14.758 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -10.927 -3.954 15.898 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -12.279 -4.700 16.725 1.00 0.00 H new ATOM 1120 N ASP A 81 -13.667 -6.762 14.107 1.00 0.00 N ATOM 1121 CA ASP A 81 -14.929 -7.477 14.190 1.00 0.00 C ATOM 1122 C ASP A 81 -14.724 -8.920 13.727 1.00 0.00 C ATOM 1123 O ASP A 81 -15.689 -9.624 13.430 1.00 0.00 O ATOM 1124 CB ASP A 81 -15.985 -6.836 13.286 1.00 0.00 C ATOM 1125 CG ASP A 81 -15.553 -6.630 11.833 1.00 0.00 C ATOM 1126 OD1 ASP A 81 -14.796 -7.435 11.271 1.00 0.00 O ATOM 1127 OD2 ASP A 81 -16.033 -5.576 11.266 1.00 0.00 O ATOM 0 H ASP A 81 -13.386 -6.500 13.162 1.00 0.00 H new ATOM 0 HA ASP A 81 -15.270 -7.441 15.225 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -16.879 -7.459 13.299 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -16.264 -5.870 13.707 1.00 0.00 H new ATOM 1133 N GLY A 82 -13.462 -9.319 13.679 1.00 0.00 N ATOM 1134 CA GLY A 82 -13.118 -10.667 13.258 1.00 0.00 C ATOM 1135 C GLY A 82 -12.752 -10.700 11.773 1.00 0.00 C ATOM 1136 O GLY A 82 -12.183 -11.679 11.291 1.00 0.00 O ATOM 0 H GLY A 82 -12.664 -8.733 13.925 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -12.281 -11.035 13.851 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -13.958 -11.336 13.444 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.094 -9.618 11.087 1.00 0.00 N ATOM 1141 CA ARG A 83 -12.808 -9.511 9.667 1.00 0.00 C ATOM 1142 C ARG A 83 -11.479 -10.195 9.339 1.00 0.00 C ATOM 1143 O ARG A 83 -10.462 -9.918 9.973 1.00 0.00 O ATOM 1144 CB ARG A 83 -12.743 -8.047 9.227 1.00 0.00 C ATOM 1145 CG ARG A 83 -13.778 -7.755 8.139 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.157 -8.286 8.538 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.146 -7.186 8.526 1.00 0.00 N ATOM 1148 CZ ARG A 83 -16.834 -6.798 7.432 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.646 -7.419 6.248 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.694 -5.801 7.536 1.00 0.00 N ATOM 0 H ARG A 83 -13.566 -8.808 11.489 1.00 0.00 H new ATOM 0 HA ARG A 83 -13.617 -10.005 9.128 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -12.919 -7.398 10.085 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.744 -7.820 8.854 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -13.834 -6.681 7.965 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.465 -8.214 7.201 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.466 -9.072 7.849 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.110 -8.733 9.531 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.319 -6.689 9.400 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -15.980 -8.188 6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.170 -7.119 5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -17.830 -5.336 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -18.222 -5.496 6.718 1.00 0.00 H new ATOM 1160 N THR A 84 -11.531 -11.075 8.350 1.00 0.00 N ATOM 1161 CA THR A 84 -10.344 -11.800 7.930 1.00 0.00 C ATOM 1162 C THR A 84 -10.138 -11.658 6.421 1.00 0.00 C ATOM 1163 O THR A 84 -11.084 -11.384 5.685 1.00 0.00 O ATOM 1164 CB THR A 84 -10.490 -13.252 8.390 1.00 0.00 C ATOM 1165 OG1 THR A 84 -11.833 -13.589 8.055 1.00 0.00 O ATOM 1166 CG2 THR A 84 -10.440 -13.392 9.913 1.00 0.00 C ATOM 0 H THR A 84 -12.377 -11.302 7.827 1.00 0.00 H new ATOM 0 HA THR A 84 -9.445 -11.387 8.389 1.00 0.00 H new ATOM 0 HB THR A 84 -9.699 -13.855 7.944 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.013 -14.516 8.317 1.00 0.00 H new ATOM 0 HG21 THR A 84 -10.548 -14.442 10.186 1.00 0.00 H new ATOM 0 HG22 THR A 84 -9.485 -13.018 10.282 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.251 -12.816 10.358 1.00 0.00 H new ATOM 1174 N ALA A 85 -8.895 -11.852 6.005 1.00 0.00 N ATOM 1175 CA ALA A 85 -8.553 -11.749 4.597 1.00 0.00 C ATOM 1176 C ALA A 85 -9.264 -12.860 3.821 1.00 0.00 C ATOM 1177 O ALA A 85 -9.495 -13.944 4.354 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.032 -11.807 4.435 1.00 0.00 C ATOM 0 H ALA A 85 -8.113 -12.080 6.619 1.00 0.00 H new ATOM 0 HA ALA A 85 -8.888 -10.795 4.190 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -6.775 -11.730 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -6.576 -10.981 4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -6.660 -12.752 4.831 1.00 0.00 H new ATOM 1184 N LYS A 86 -9.590 -12.552 2.574 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.270 -13.511 1.720 1.00 0.00 C ATOM 1186 C LYS A 86 -10.072 -13.112 0.256 1.00 0.00 C ATOM 1187 O LYS A 86 -9.172 -13.617 -0.413 1.00 0.00 O ATOM 1188 CB LYS A 86 -11.738 -13.646 2.128 1.00 0.00 C ATOM 1189 CG LYS A 86 -12.538 -12.408 1.715 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.144 -12.587 0.322 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.590 -12.087 0.285 1.00 0.00 C ATOM 1192 NZ LYS A 86 -15.531 -13.228 0.228 1.00 0.00 N ATOM 0 H LYS A 86 -9.396 -11.652 2.135 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.838 -14.504 1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -12.168 -14.533 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -11.808 -13.785 3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -13.331 -12.225 2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -11.890 -11.532 1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -12.548 -12.042 -0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -13.112 -13.639 0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -14.795 -11.483 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.737 -11.443 -0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -16.508 -12.872 0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -15.345 -13.789 -0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -15.402 -13.827 1.069 1.00 0.00 H new TER 1205 LYS A 86 HETATM 1206 FE HEM A 218 9.734 5.984 1.324 1.00 0.00 FE HETATM 1207 CHA HEM A 218 7.796 8.005 3.456 1.00 0.00 C HETATM 1208 CHB HEM A 218 12.576 7.356 2.781 1.00 0.00 C HETATM 1209 CHC HEM A 218 11.669 4.119 -0.744 1.00 0.00 C HETATM 1210 CHD HEM A 218 6.852 4.841 -0.124 1.00 0.00 C HETATM 1211 NA HEM A 218 10.099 7.426 2.789 1.00 0.00 N HETATM 1212 C1A HEM A 218 9.179 8.075 3.593 1.00 0.00 C HETATM 1213 C2A HEM A 218 9.856 8.847 4.607 1.00 0.00 C HETATM 1214 C3A HEM A 218 11.181 8.670 4.423 1.00 0.00 C HETATM 1215 C4A HEM A 218 11.338 7.786 3.292 1.00 0.00 C HETATM 1216 CMA HEM A 218 12.312 9.258 5.216 1.00 0.00 C HETATM 1217 CAA HEM A 218 9.172 9.679 5.653 1.00 0.00 C HETATM 1218 CBA HEM A 218 10.068 10.059 6.828 1.00 0.00 C HETATM 1219 CGA HEM A 218 9.245 10.335 8.078 1.00 0.00 C HETATM 1220 O1A HEM A 218 8.397 9.476 8.401 1.00 0.00 O HETATM 1221 O2A HEM A 218 9.480 11.401 8.688 1.00 0.00 O HETATM 1222 NB HEM A 218 11.710 5.841 1.036 1.00 0.00 N HETATM 1223 C1B HEM A 218 12.729 6.375 1.806 1.00 0.00 C HETATM 1224 C2B HEM A 218 13.992 5.768 1.457 1.00 0.00 C HETATM 1225 C3B HEM A 218 13.744 4.871 0.480 1.00 0.00 C HETATM 1226 C4B HEM A 218 12.325 4.913 0.215 1.00 0.00 C HETATM 1227 CMB HEM A 218 15.311 6.105 2.090 1.00 0.00 C HETATM 1228 CAB HEM A 218 14.724 3.978 -0.225 1.00 0.00 C HETATM 1229 CBB HEM A 218 15.416 2.972 0.690 1.00 0.00 C HETATM 1230 NC HEM A 218 9.324 4.687 -0.092 1.00 0.00 N HETATM 1231 C1C HEM A 218 10.241 4.083 -0.934 1.00 0.00 C HETATM 1232 C2C HEM A 218 9.561 3.428 -2.028 1.00 0.00 C HETATM 1233 C3C HEM A 218 8.239 3.634 -1.852 1.00 0.00 C HETATM 1234 C4C HEM A 218 8.086 4.417 -0.649 1.00 0.00 C HETATM 1235 CMC HEM A 218 10.241 2.672 -3.132 1.00 0.00 C HETATM 1236 CAC HEM A 218 7.107 3.159 -2.717 1.00 0.00 C HETATM 1237 CBC HEM A 218 7.185 1.679 -3.082 1.00 0.00 C HETATM 1238 ND HEM A 218 7.738 6.332 1.630 1.00 0.00 N HETATM 1239 C1D HEM A 218 6.707 5.789 0.884 1.00 0.00 C HETATM 1240 C2D HEM A 218 5.441 6.347 1.297 1.00 0.00 C HETATM 1241 C3D HEM A 218 5.699 7.224 2.289 1.00 0.00 C HETATM 1242 C4D HEM A 218 7.128 7.218 2.500 1.00 0.00 C HETATM 1243 CMD HEM A 218 4.110 5.988 0.704 1.00 0.00 C HETATM 1244 CAD HEM A 218 4.721 8.067 3.056 1.00 0.00 C HETATM 1245 CBD HEM A 218 3.476 8.450 2.262 1.00 0.00 C HETATM 1246 CGD HEM A 218 2.261 7.664 2.735 1.00 0.00 C HETATM 1247 O1D HEM A 218 2.134 7.506 3.969 1.00 0.00 O HETATM 1248 O2D HEM A 218 1.483 7.237 1.855 1.00 0.00 O HETATM 0 HMA1 HEM A 218 12.012 10.227 5.615 1.00 0.00 H new HETATM 0 HMA2 HEM A 218 13.181 9.385 4.571 1.00 0.00 H new HETATM 0 HMA3 HEM A 218 12.565 8.590 6.039 1.00 0.00 H new HETATM 0 HMB1 HEM A 218 15.304 7.146 2.413 1.00 0.00 H new HETATM 0 HMB2 HEM A 218 16.111 5.955 1.365 1.00 0.00 H new HETATM 0 HMB3 HEM A 218 15.477 5.459 2.952 1.00 0.00 H new HETATM 0 HMC1 HEM A 218 11.227 3.099 -3.312 1.00 0.00 H new HETATM 0 HMC2 HEM A 218 9.644 2.741 -4.042 1.00 0.00 H new HETATM 0 HMC3 HEM A 218 10.346 1.626 -2.846 1.00 0.00 H new HETATM 0 HMD1 HEM A 218 3.334 6.093 1.462 1.00 0.00 H new HETATM 0 HMD2 HEM A 218 4.135 4.957 0.351 1.00 0.00 H new HETATM 0 HMD3 HEM A 218 3.893 6.653 -0.132 1.00 0.00 H new HETATM 0 HBB1 HEM A 218 16.147 2.275 0.280 1.00 0.00 H new HETATM 0 HBB2 HEM A 218 15.179 2.950 1.754 1.00 0.00 H new HETATM 0 HBC1 HEM A 218 6.413 1.230 -3.707 1.00 0.00 H new HETATM 0 HBC2 HEM A 218 8.013 1.071 -2.718 1.00 0.00 H new HETATM 0 HBA1 HEM A 218 10.654 10.942 6.572 1.00 0.00 H new HETATM 0 HBA2 HEM A 218 10.775 9.254 7.025 1.00 0.00 H new HETATM 0 HAA1 HEM A 218 8.308 9.132 6.030 1.00 0.00 H new HETATM 0 HAA2 HEM A 218 8.794 10.590 5.188 1.00 0.00 H new HETATM 0 HBD1 HEM A 218 3.645 8.261 1.202 1.00 0.00 H new HETATM 0 HBD2 HEM A 218 3.287 9.518 2.370 1.00 0.00 H new HETATM 0 HAD1 HEM A 218 5.222 8.976 3.387 1.00 0.00 H new HETATM 0 HAD2 HEM A 218 4.416 7.527 3.952 1.00 0.00 H new HETATM 0 HHA HEM A 218 7.194 8.596 4.130 1.00 0.00 H new HETATM 0 HHB HEM A 218 13.470 7.819 3.172 1.00 0.00 H new HETATM 0 HHC HEM A 218 12.277 3.494 -1.381 1.00 0.00 H new HETATM 0 HHD HEM A 218 5.954 4.400 -0.532 1.00 0.00 H new HETATM 0 HAB HEM A 218 14.923 4.043 -1.295 1.00 0.00 H new HETATM 0 HAC HEM A 218 6.302 3.812 -3.054 1.00 0.00 H new HETATM 1249 FE HEM A 238 4.321 -2.298 -6.791 1.00 0.00 FE HETATM 1250 CHA HEM A 238 4.485 -5.776 -6.478 1.00 0.00 C HETATM 1251 CHB HEM A 238 2.538 -2.299 -3.678 1.00 0.00 C HETATM 1252 CHC HEM A 238 4.123 1.129 -6.754 1.00 0.00 C HETATM 1253 CHD HEM A 238 6.030 -2.392 -9.621 1.00 0.00 C HETATM 1254 NA HEM A 238 3.650 -3.745 -5.354 1.00 0.00 N HETATM 1255 C1A HEM A 238 3.821 -5.115 -5.449 1.00 0.00 C HETATM 1256 C2A HEM A 238 3.210 -5.776 -4.320 1.00 0.00 C HETATM 1257 C3A HEM A 238 2.670 -4.815 -3.542 1.00 0.00 C HETATM 1258 C4A HEM A 238 2.941 -3.549 -4.181 1.00 0.00 C HETATM 1259 CMA HEM A 238 1.922 -4.983 -2.252 1.00 0.00 C HETATM 1260 CAA HEM A 238 3.202 -7.260 -4.096 1.00 0.00 C HETATM 1261 CBA HEM A 238 2.899 -7.668 -2.657 1.00 0.00 C HETATM 1262 CGA HEM A 238 3.396 -9.078 -2.371 1.00 0.00 C HETATM 1263 O1A HEM A 238 2.647 -9.818 -1.697 1.00 0.00 O HETATM 1264 O2A HEM A 238 4.515 -9.391 -2.832 1.00 0.00 O HETATM 1265 NB HEM A 238 3.413 -0.888 -5.503 1.00 0.00 N HETATM 1266 C1B HEM A 238 2.889 -1.073 -4.235 1.00 0.00 C HETATM 1267 C2B HEM A 238 2.754 0.195 -3.558 1.00 0.00 C HETATM 1268 C3B HEM A 238 3.192 1.147 -4.408 1.00 0.00 C HETATM 1269 C4B HEM A 238 3.603 0.478 -5.620 1.00 0.00 C HETATM 1270 CMB HEM A 238 2.219 0.373 -2.167 1.00 0.00 C HETATM 1271 CAB HEM A 238 3.258 2.629 -4.181 1.00 0.00 C HETATM 1272 CBB HEM A 238 3.719 3.023 -2.781 1.00 0.00 C HETATM 1273 NC HEM A 238 4.951 -0.923 -7.944 1.00 0.00 N HETATM 1274 C1C HEM A 238 4.671 0.433 -7.922 1.00 0.00 C HETATM 1275 C2C HEM A 238 5.121 1.058 -9.143 1.00 0.00 C HETATM 1276 C3C HEM A 238 5.671 0.089 -9.905 1.00 0.00 C HETATM 1277 C4C HEM A 238 5.568 -1.145 -9.163 1.00 0.00 C HETATM 1278 CMC HEM A 238 4.981 2.518 -9.462 1.00 0.00 C HETATM 1279 CAC HEM A 238 6.285 0.223 -11.268 1.00 0.00 C HETATM 1280 CBC HEM A 238 7.217 1.423 -11.414 1.00 0.00 C HETATM 1281 ND HEM A 238 5.128 -3.775 -7.788 1.00 0.00 N HETATM 1282 C1D HEM A 238 5.736 -3.612 -9.021 1.00 0.00 C HETATM 1283 C2D HEM A 238 6.029 -4.898 -9.608 1.00 0.00 C HETATM 1284 C3D HEM A 238 5.602 -5.838 -8.740 1.00 0.00 C HETATM 1285 C4D HEM A 238 5.040 -5.144 -7.605 1.00 0.00 C HETATM 1286 CMD HEM A 238 6.688 -5.103 -10.941 1.00 0.00 C HETATM 1287 CAD HEM A 238 5.675 -7.331 -8.883 1.00 0.00 C HETATM 1288 CBD HEM A 238 7.098 -7.878 -8.953 1.00 0.00 C HETATM 1289 CGD HEM A 238 7.145 -9.184 -9.733 1.00 0.00 C HETATM 1290 O1D HEM A 238 7.268 -10.236 -9.070 1.00 0.00 O HETATM 1291 O2D HEM A 238 7.057 -9.105 -10.977 1.00 0.00 O HETATM 0 HMA1 HEM A 238 2.076 -4.105 -1.625 1.00 0.00 H new HETATM 0 HMA2 HEM A 238 2.288 -5.868 -1.732 1.00 0.00 H new HETATM 0 HMA3 HEM A 238 0.858 -5.098 -2.461 1.00 0.00 H new HETATM 0 HMB1 HEM A 238 1.495 -0.413 -1.952 1.00 0.00 H new HETATM 0 HMB2 HEM A 238 1.734 1.346 -2.085 1.00 0.00 H new HETATM 0 HMB3 HEM A 238 3.039 0.315 -1.452 1.00 0.00 H new HETATM 0 HMC1 HEM A 238 5.801 2.829 -10.110 1.00 0.00 H new HETATM 0 HMC2 HEM A 238 5.009 3.096 -8.539 1.00 0.00 H new HETATM 0 HMC3 HEM A 238 4.032 2.690 -9.970 1.00 0.00 H new HETATM 0 HMD1 HEM A 238 6.439 -4.272 -11.601 1.00 0.00 H new HETATM 0 HMD2 HEM A 238 6.335 -6.035 -11.382 1.00 0.00 H new HETATM 0 HMD3 HEM A 238 7.769 -5.151 -10.809 1.00 0.00 H new HETATM 0 HBB1 HEM A 238 3.802 4.076 -2.511 1.00 0.00 H new HETATM 0 HBB2 HEM A 238 3.965 2.252 -2.051 1.00 0.00 H new HETATM 0 HBC1 HEM A 238 7.716 1.613 -12.364 1.00 0.00 H new HETATM 0 HBC2 HEM A 238 7.384 2.090 -10.568 1.00 0.00 H new HETATM 0 HBA1 HEM A 238 1.825 -7.615 -2.479 1.00 0.00 H new HETATM 0 HBA2 HEM A 238 3.371 -6.966 -1.970 1.00 0.00 H new HETATM 0 HAA1 HEM A 238 4.173 -7.666 -4.381 1.00 0.00 H new HETATM 0 HAA2 HEM A 238 2.461 -7.713 -4.755 1.00 0.00 H new HETATM 0 HBD1 HEM A 238 7.479 -8.039 -7.945 1.00 0.00 H new HETATM 0 HBD2 HEM A 238 7.750 -7.144 -9.427 1.00 0.00 H new HETATM 0 HAD1 HEM A 238 5.138 -7.626 -9.785 1.00 0.00 H new HETATM 0 HAD2 HEM A 238 5.160 -7.792 -8.040 1.00 0.00 H new HETATM 0 HHA HEM A 238 4.581 -6.849 -6.406 1.00 0.00 H new HETATM 0 HHB HEM A 238 1.912 -2.290 -2.798 1.00 0.00 H new HETATM 0 HHC HEM A 238 4.118 2.209 -6.764 1.00 0.00 H new HETATM 0 HHD HEM A 238 6.657 -2.403 -10.500 1.00 0.00 H new HETATM 0 HAB HEM A 238 3.000 3.359 -4.948 1.00 0.00 H new HETATM 0 HAC HEM A 238 6.083 -0.474 -12.081 1.00 0.00 H new HETATM 1292 FE HEM A 261 -3.414 -4.529 -1.660 1.00 0.00 FE HETATM 1293 CHA HEM A 261 -2.902 -7.890 -1.854 1.00 0.00 C HETATM 1294 CHB HEM A 261 -1.894 -3.953 -4.539 1.00 0.00 C HETATM 1295 CHC HEM A 261 -4.364 -1.168 -1.397 1.00 0.00 C HETATM 1296 CHD HEM A 261 -4.989 -5.062 1.518 1.00 0.00 C HETATM 1297 NA HEM A 261 -2.595 -5.680 -2.907 1.00 0.00 N HETATM 1298 C1A HEM A 261 -2.437 -7.054 -2.864 1.00 0.00 C HETATM 1299 C2A HEM A 261 -1.716 -7.512 -4.028 1.00 0.00 C HETATM 1300 C3A HEM A 261 -1.435 -6.423 -4.775 1.00 0.00 C HETATM 1301 C4A HEM A 261 -1.980 -5.280 -4.081 1.00 0.00 C HETATM 1302 CMA HEM A 261 -0.700 -6.363 -6.082 1.00 0.00 C HETATM 1303 CAA HEM A 261 -1.365 -8.943 -4.313 1.00 0.00 C HETATM 1304 CBA HEM A 261 -1.561 -9.352 -5.771 1.00 0.00 C HETATM 1305 CGA HEM A 261 -0.312 -10.021 -6.325 1.00 0.00 C HETATM 1306 O1A HEM A 261 -0.368 -11.254 -6.522 1.00 0.00 O HETATM 1307 O2A HEM A 261 0.677 -9.287 -6.542 1.00 0.00 O HETATM 1308 NB HEM A 261 -3.193 -2.903 -2.724 1.00 0.00 N HETATM 1309 C1B HEM A 261 -2.503 -2.865 -3.923 1.00 0.00 C HETATM 1310 C2B HEM A 261 -2.500 -1.523 -4.456 1.00 0.00 C HETATM 1311 C3B HEM A 261 -3.184 -0.749 -3.588 1.00 0.00 C HETATM 1312 C4B HEM A 261 -3.617 -1.603 -2.507 1.00 0.00 C HETATM 1313 CMB HEM A 261 -1.844 -1.112 -5.743 1.00 0.00 C HETATM 1314 CAB HEM A 261 -3.465 0.723 -3.685 1.00 0.00 C HETATM 1315 CBB HEM A 261 -4.097 1.148 -5.007 1.00 0.00 C HETATM 1316 NC HEM A 261 -4.574 -3.377 -0.249 1.00 0.00 N HETATM 1317 C1C HEM A 261 -4.788 -2.011 -0.317 1.00 0.00 C HETATM 1318 C2C HEM A 261 -5.369 -1.534 0.915 1.00 0.00 C HETATM 1319 C3C HEM A 261 -5.509 -2.602 1.729 1.00 0.00 C HETATM 1320 C4C HEM A 261 -5.015 -3.751 1.008 1.00 0.00 C HETATM 1321 CMC HEM A 261 -5.735 -0.105 1.195 1.00 0.00 C HETATM 1322 CAC HEM A 261 -6.065 -2.636 3.122 1.00 0.00 C HETATM 1323 CBC HEM A 261 -7.476 -2.067 3.241 1.00 0.00 C HETATM 1324 ND HEM A 261 -3.885 -6.132 -0.411 1.00 0.00 N HETATM 1325 C1D HEM A 261 -4.481 -6.164 0.838 1.00 0.00 C HETATM 1326 C2D HEM A 261 -4.506 -7.515 1.347 1.00 0.00 C HETATM 1327 C3D HEM A 261 -3.928 -8.301 0.414 1.00 0.00 C HETATM 1328 C4D HEM A 261 -3.540 -7.445 -0.681 1.00 0.00 C HETATM 1329 CMD HEM A 261 -5.079 -7.922 2.673 1.00 0.00 C HETATM 1330 CAD HEM A 261 -3.710 -9.785 0.464 1.00 0.00 C HETATM 1331 CBD HEM A 261 -4.946 -10.581 0.872 1.00 0.00 C HETATM 1332 CGD HEM A 261 -5.951 -10.656 -0.269 1.00 0.00 C HETATM 1333 O1D HEM A 261 -6.743 -9.697 -0.391 1.00 0.00 O HETATM 1334 O2D HEM A 261 -5.908 -11.670 -0.998 1.00 0.00 O HETATM 0 HMA1 HEM A 261 0.028 -7.173 -6.128 1.00 0.00 H new HETATM 0 HMA2 HEM A 261 -0.184 -5.407 -6.165 1.00 0.00 H new HETATM 0 HMA3 HEM A 261 -1.409 -6.465 -6.903 1.00 0.00 H new HETATM 0 HMB1 HEM A 261 -2.389 -0.274 -6.178 1.00 0.00 H new HETATM 0 HMB2 HEM A 261 -1.852 -1.950 -6.439 1.00 0.00 H new HETATM 0 HMB3 HEM A 261 -0.814 -0.813 -5.547 1.00 0.00 H new HETATM 0 HMC1 HEM A 261 -5.068 0.556 0.642 1.00 0.00 H new HETATM 0 HMC2 HEM A 261 -5.639 0.093 2.263 1.00 0.00 H new HETATM 0 HMC3 HEM A 261 -6.764 0.075 0.884 1.00 0.00 H new HETATM 0 HMD1 HEM A 261 -4.978 -7.099 3.381 1.00 0.00 H new HETATM 0 HMD2 HEM A 261 -4.542 -8.793 3.050 1.00 0.00 H new HETATM 0 HMD3 HEM A 261 -6.134 -8.170 2.553 1.00 0.00 H new HETATM 0 HBB1 HEM A 261 -4.342 2.196 -5.182 1.00 0.00 H new HETATM 0 HBB2 HEM A 261 -4.303 0.404 -5.776 1.00 0.00 H new HETATM 0 HBC1 HEM A 261 -7.974 -2.044 4.210 1.00 0.00 H new HETATM 0 HBC2 HEM A 261 -7.985 -1.684 2.357 1.00 0.00 H new HETATM 0 HBA1 HEM A 261 -1.802 -8.473 -6.369 1.00 0.00 H new HETATM 0 HBA2 HEM A 261 -2.408 -10.034 -5.850 1.00 0.00 H new HETATM 0 HAA1 HEM A 261 -1.974 -9.589 -3.680 1.00 0.00 H new HETATM 0 HAA2 HEM A 261 -0.325 -9.113 -4.035 1.00 0.00 H new HETATM 0 HBD1 HEM A 261 -5.412 -10.116 1.741 1.00 0.00 H new HETATM 0 HBD2 HEM A 261 -4.652 -11.588 1.169 1.00 0.00 H new HETATM 0 HAD1 HEM A 261 -2.904 -10.000 1.166 1.00 0.00 H new HETATM 0 HAD2 HEM A 261 -3.378 -10.126 -0.517 1.00 0.00 H new HETATM 0 HHA HEM A 261 -2.764 -8.954 -1.979 1.00 0.00 H new HETATM 0 HHB HEM A 261 -1.315 -3.766 -5.431 1.00 0.00 H new HETATM 0 HHC HEM A 261 -4.638 -0.124 -1.355 1.00 0.00 H new HETATM 0 HHD HEM A 261 -5.392 -5.224 2.507 1.00 0.00 H new HETATM 0 HAB HEM A 261 -3.238 1.425 -2.883 1.00 0.00 H new HETATM 0 HAC HEM A 261 -5.511 -3.032 3.973 1.00 0.00 H new HETATM 1335 FE HEM A 278 -11.516 -2.505 5.344 1.00 0.00 FE HETATM 1336 CHA HEM A 278 -14.645 -1.135 4.623 1.00 0.00 C HETATM 1337 CHB HEM A 278 -12.854 -5.640 4.148 1.00 0.00 C HETATM 1338 CHC HEM A 278 -8.624 -4.176 6.068 1.00 0.00 C HETATM 1339 CHD HEM A 278 -10.384 0.391 6.421 1.00 0.00 C HETATM 1340 NA HEM A 278 -13.389 -3.258 4.571 1.00 0.00 N HETATM 1341 C1A HEM A 278 -14.508 -2.485 4.315 1.00 0.00 C HETATM 1342 C2A HEM A 278 -15.530 -3.279 3.674 1.00 0.00 C HETATM 1343 C3A HEM A 278 -15.036 -4.528 3.541 1.00 0.00 C HETATM 1344 C4A HEM A 278 -13.704 -4.520 4.097 1.00 0.00 C HETATM 1345 CMA HEM A 278 -15.708 -5.727 2.937 1.00 0.00 C HETATM 1346 CAA HEM A 278 -16.877 -2.768 3.253 1.00 0.00 C HETATM 1347 CBA HEM A 278 -18.024 -3.228 4.148 1.00 0.00 C HETATM 1348 CGA HEM A 278 -19.323 -3.333 3.363 1.00 0.00 C HETATM 1349 O1A HEM A 278 -20.113 -2.368 3.441 1.00 0.00 O HETATM 1350 O2A HEM A 278 -19.502 -4.377 2.700 1.00 0.00 O HETATM 1351 NB HEM A 278 -10.877 -4.506 5.093 1.00 0.00 N HETATM 1352 C1B HEM A 278 -11.570 -5.632 4.684 1.00 0.00 C HETATM 1353 C2B HEM A 278 -10.771 -6.816 4.893 1.00 0.00 C HETATM 1354 C3B HEM A 278 -9.597 -6.414 5.426 1.00 0.00 C HETATM 1355 C4B HEM A 278 -9.659 -4.977 5.551 1.00 0.00 C HETATM 1356 CMB HEM A 278 -11.205 -8.215 4.564 1.00 0.00 C HETATM 1357 CAB HEM A 278 -8.425 -7.261 5.825 1.00 0.00 C HETATM 1358 CBB HEM A 278 -7.905 -8.166 4.712 1.00 0.00 C HETATM 1359 NC HEM A 278 -9.756 -1.953 5.923 1.00 0.00 N HETATM 1360 C1C HEM A 278 -8.682 -2.740 6.301 1.00 0.00 C HETATM 1361 C2C HEM A 278 -7.786 -1.992 7.151 1.00 0.00 C HETATM 1362 C3C HEM A 278 -8.312 -0.757 7.291 1.00 0.00 C HETATM 1363 C4C HEM A 278 -9.538 -0.728 6.529 1.00 0.00 C HETATM 1364 CMC HEM A 278 -6.518 -2.530 7.747 1.00 0.00 C HETATM 1365 CAC HEM A 278 -7.762 0.397 8.078 1.00 0.00 C HETATM 1366 CBC HEM A 278 -6.355 0.818 7.663 1.00 0.00 C HETATM 1367 ND HEM A 278 -12.333 -0.743 5.421 1.00 0.00 N HETATM 1368 C1D HEM A 278 -11.718 0.336 6.030 1.00 0.00 C HETATM 1369 C2D HEM A 278 -12.661 1.415 6.209 1.00 0.00 C HETATM 1370 C3D HEM A 278 -13.843 0.995 5.712 1.00 0.00 C HETATM 1371 C4D HEM A 278 -13.644 -0.348 5.220 1.00 0.00 C HETATM 1372 CMD HEM A 278 -12.340 2.740 6.837 1.00 0.00 C HETATM 1373 CAD HEM A 278 -15.142 1.745 5.658 1.00 0.00 C HETATM 1374 CBD HEM A 278 -15.289 2.810 6.742 1.00 0.00 C HETATM 1375 CGD HEM A 278 -16.749 3.005 7.124 1.00 0.00 C HETATM 1376 O1D HEM A 278 -17.297 4.065 6.751 1.00 0.00 O HETATM 1377 O2D HEM A 278 -17.291 2.090 7.782 1.00 0.00 O HETATM 0 HMA1 HEM A 278 -16.786 -5.652 3.083 1.00 0.00 H new HETATM 0 HMA2 HEM A 278 -15.339 -6.632 3.419 1.00 0.00 H new HETATM 0 HMA3 HEM A 278 -15.488 -5.768 1.870 1.00 0.00 H new HETATM 0 HMB1 HEM A 278 -12.288 -8.293 4.663 1.00 0.00 H new HETATM 0 HMB2 HEM A 278 -10.727 -8.915 5.249 1.00 0.00 H new HETATM 0 HMB3 HEM A 278 -10.916 -8.455 3.541 1.00 0.00 H new HETATM 0 HMC1 HEM A 278 -6.620 -3.602 7.913 1.00 0.00 H new HETATM 0 HMC2 HEM A 278 -6.323 -2.033 8.697 1.00 0.00 H new HETATM 0 HMC3 HEM A 278 -5.688 -2.346 7.064 1.00 0.00 H new HETATM 0 HMD1 HEM A 278 -12.976 3.512 6.403 1.00 0.00 H new HETATM 0 HMD2 HEM A 278 -11.294 2.986 6.653 1.00 0.00 H new HETATM 0 HMD3 HEM A 278 -12.517 2.686 7.911 1.00 0.00 H new HETATM 0 HBB1 HEM A 278 -7.055 -8.823 4.896 1.00 0.00 H new HETATM 0 HBB2 HEM A 278 -8.383 -8.155 3.733 1.00 0.00 H new HETATM 0 HBC1 HEM A 278 -5.862 1.647 8.171 1.00 0.00 H new HETATM 0 HBC2 HEM A 278 -5.843 0.290 6.858 1.00 0.00 H new HETATM 0 HBA1 HEM A 278 -18.150 -2.527 4.973 1.00 0.00 H new HETATM 0 HBA2 HEM A 278 -17.781 -4.196 4.587 1.00 0.00 H new HETATM 0 HAA1 HEM A 278 -17.074 -3.093 2.231 1.00 0.00 H new HETATM 0 HAA2 HEM A 278 -16.853 -1.678 3.242 1.00 0.00 H new HETATM 0 HBD1 HEM A 278 -14.873 3.753 6.388 1.00 0.00 H new HETATM 0 HBD2 HEM A 278 -14.715 2.519 7.622 1.00 0.00 H new HETATM 0 HAD1 HEM A 278 -15.964 1.035 5.747 1.00 0.00 H new HETATM 0 HAD2 HEM A 278 -15.235 2.220 4.681 1.00 0.00 H new HETATM 0 HHA HEM A 278 -15.585 -0.659 4.387 1.00 0.00 H new HETATM 0 HHB HEM A 278 -13.224 -6.570 3.743 1.00 0.00 H new HETATM 0 HHC HEM A 278 -7.698 -4.674 6.316 1.00 0.00 H new HETATM 0 HHD HEM A 278 -9.969 1.360 6.658 1.00 0.00 H new HETATM 0 HAB HEM A 278 -7.984 -7.232 6.821 1.00 0.00 H new HETATM 0 HAC HEM A 278 -8.318 0.890 8.875 1.00 0.00 H new