USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=19 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 98:sc= 1.07 USER MOD Set 1.2: A 77 THR OG1 : rot 136:sc= 1.53 USER MOD Set 2.1: A 45 MET CE :methyl -106:sc= -6.61! (180deg=-2.52!) USER MOD Set 2.2: A 261 HEM CMB :methyl 150:sc= -3.22 (180deg=-1.2) USER MOD Single : A 1 ALA N :NH3+ -176:sc= 0 (180deg=-0.0105) USER MOD Single : A 4 THR OG1 : rot -145:sc= -0.241 USER MOD Single : A 12 MET CE :methyl -177:sc= -2.1 (180deg=-2.22) USER MOD Single : A 17 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.24) USER MOD Single : A 25 SER OG : rot -57:sc= -0.105 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 165:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.96 K(o=-0.96,f=-1.8!) USER MOD Single : A 36 GLN : amide:sc= -0.219 K(o=-0.22,f=1) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.187 USER MOD Single : A 48 ASN : amide:sc= -0.238 K(o=-0.24,f=-4.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 180:sc= -1.05 (180deg=-1.05) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.00738 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 HEM CMA :methyl 150:sc= -6.83! (180deg=-6.83!) USER MOD Single : A 218 HEM CMB :methyl -30:sc= -0.0783 (180deg=-0.369) USER MOD Single : A 218 HEM CMC :methyl -30:sc= -5.95! (180deg=-7.79!) USER MOD Single : A 218 HEM CMD :methyl 150:sc= -6.73! (180deg=-6.73!) USER MOD Single : A 238 HEM CMA :methyl -30:sc= -8.95! (180deg=-9.83!) USER MOD Single : A 238 HEM CMB :methyl -30:sc= -1.91 (180deg=-5.95!) USER MOD Single : A 238 HEM CMC :methyl 150:sc= -6.34! (180deg=-6.34!) USER MOD Single : A 238 HEM CMD :methyl 150:sc= -0.594 (180deg=-0.594) USER MOD Single : A 261 HEM CMA :methyl -30:sc= -0.186 (180deg=-0.308) USER MOD Single : A 261 HEM CMC :methyl -30:sc= -8.49! (180deg=-12.5!) USER MOD Single : A 261 HEM CMD :methyl -30:sc= -2.41! (180deg=-6.5!) USER MOD Single : A 278 HEM CMA :methyl 150:sc= -0.0554 (180deg=-0.0554) USER MOD Single : A 278 HEM CMB :methyl -30:sc= -0.341 (180deg=-0.937) USER MOD Single : A 278 HEM CMC :methyl 150:sc= -0.692 (180deg=-0.692) USER MOD Single : A 278 HEM CMD :methyl 150:sc= -5.88! (180deg=-5.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.373 -9.698 8.402 1.00 0.00 N ATOM 2 CA ALA A 1 15.436 -10.916 7.613 1.00 0.00 C ATOM 3 C ALA A 1 14.681 -10.708 6.299 1.00 0.00 C ATOM 4 O ALA A 1 15.229 -10.934 5.221 1.00 0.00 O ATOM 5 CB ALA A 1 14.875 -12.083 8.429 1.00 0.00 C ATOM 0 H1 ALA A 1 15.942 -9.813 9.265 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.747 -8.904 7.845 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.385 -9.504 8.662 1.00 0.00 H new ATOM 0 HA ALA A 1 16.469 -11.158 7.364 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.922 -12.997 7.837 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.464 -12.208 9.337 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.838 -11.876 8.695 1.00 0.00 H new ATOM 11 N ASP A 2 13.434 -10.279 6.432 1.00 0.00 N ATOM 12 CA ASP A 2 12.598 -10.037 5.268 1.00 0.00 C ATOM 13 C ASP A 2 12.838 -8.614 4.760 1.00 0.00 C ATOM 14 O ASP A 2 13.062 -7.698 5.550 1.00 0.00 O ATOM 15 CB ASP A 2 11.115 -10.170 5.618 1.00 0.00 C ATOM 16 CG ASP A 2 10.689 -11.554 6.113 1.00 0.00 C ATOM 17 OD1 ASP A 2 10.976 -12.577 5.473 1.00 0.00 O ATOM 18 OD2 ASP A 2 10.025 -11.557 7.219 1.00 0.00 O ATOM 0 H ASP A 2 12.983 -10.093 7.328 1.00 0.00 H new ATOM 0 HA ASP A 2 12.857 -10.774 4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.871 -9.435 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.525 -9.918 4.737 1.00 0.00 H new ATOM 24 N GLU A 3 12.784 -8.473 3.443 1.00 0.00 N ATOM 25 CA GLU A 3 12.992 -7.177 2.820 1.00 0.00 C ATOM 26 C GLU A 3 11.670 -6.412 2.731 1.00 0.00 C ATOM 27 O GLU A 3 10.690 -6.921 2.190 1.00 0.00 O ATOM 28 CB GLU A 3 13.632 -7.330 1.439 1.00 0.00 C ATOM 29 CG GLU A 3 12.744 -8.162 0.512 1.00 0.00 C ATOM 30 CD GLU A 3 13.458 -9.443 0.074 1.00 0.00 C ATOM 31 OE1 GLU A 3 13.542 -10.404 0.853 1.00 0.00 O ATOM 32 OE2 GLU A 3 13.935 -9.419 -1.125 1.00 0.00 O ATOM 0 H GLU A 3 12.599 -9.235 2.791 1.00 0.00 H new ATOM 0 HA GLU A 3 13.679 -6.603 3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.800 -6.346 1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.608 -7.806 1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.815 -8.416 1.023 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.475 -7.573 -0.365 1.00 0.00 H new ATOM 40 N THR A 4 11.686 -5.202 3.270 1.00 0.00 N ATOM 41 CA THR A 4 10.501 -4.362 3.257 1.00 0.00 C ATOM 42 C THR A 4 9.984 -4.189 1.828 1.00 0.00 C ATOM 43 O THR A 4 10.733 -4.368 0.868 1.00 0.00 O ATOM 44 CB THR A 4 10.851 -3.039 3.941 1.00 0.00 C ATOM 45 OG1 THR A 4 11.970 -2.553 3.204 1.00 0.00 O ATOM 46 CG2 THR A 4 11.396 -3.238 5.357 1.00 0.00 C ATOM 0 H THR A 4 12.501 -4.783 3.718 1.00 0.00 H new ATOM 0 HA THR A 4 9.684 -4.824 3.810 1.00 0.00 H new ATOM 0 HB THR A 4 9.966 -2.405 3.979 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.580 -2.080 3.809 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.628 -2.268 5.797 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.647 -3.743 5.967 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.301 -3.844 5.317 1.00 0.00 H new ATOM 54 N LEU A 5 8.709 -3.842 1.731 1.00 0.00 N ATOM 55 CA LEU A 5 8.085 -3.643 0.434 1.00 0.00 C ATOM 56 C LEU A 5 8.795 -2.503 -0.299 1.00 0.00 C ATOM 57 O LEU A 5 8.984 -2.565 -1.513 1.00 0.00 O ATOM 58 CB LEU A 5 6.578 -3.427 0.593 1.00 0.00 C ATOM 59 CG LEU A 5 5.706 -3.901 -0.572 1.00 0.00 C ATOM 60 CD1 LEU A 5 5.023 -5.229 -0.239 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.699 -2.824 -0.976 1.00 0.00 C ATOM 0 H LEU A 5 8.091 -3.694 2.529 1.00 0.00 H new ATOM 0 HA LEU A 5 8.193 -4.535 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.251 -3.940 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.398 -2.363 0.747 1.00 0.00 H new ATOM 0 HG LEU A 5 6.351 -4.077 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.409 -5.544 -1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.780 -5.987 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.392 -5.103 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.092 -3.186 -1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.054 -2.593 -0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.232 -1.924 -1.282 1.00 0.00 H new ATOM 73 N ALA A 6 9.168 -1.490 0.468 1.00 0.00 N ATOM 74 CA ALA A 6 9.853 -0.338 -0.094 1.00 0.00 C ATOM 75 C ALA A 6 11.165 -0.794 -0.736 1.00 0.00 C ATOM 76 O ALA A 6 11.630 -0.191 -1.702 1.00 0.00 O ATOM 77 CB ALA A 6 10.072 0.709 0.999 1.00 0.00 C ATOM 0 H ALA A 6 9.009 -1.442 1.474 1.00 0.00 H new ATOM 0 HA ALA A 6 9.248 0.126 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.586 1.573 0.578 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.109 1.021 1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.678 0.280 1.797 1.00 0.00 H new ATOM 83 N GLU A 7 11.725 -1.855 -0.173 1.00 0.00 N ATOM 84 CA GLU A 7 12.974 -2.399 -0.678 1.00 0.00 C ATOM 85 C GLU A 7 12.745 -3.101 -2.018 1.00 0.00 C ATOM 86 O GLU A 7 13.309 -2.703 -3.036 1.00 0.00 O ATOM 87 CB GLU A 7 13.609 -3.351 0.338 1.00 0.00 C ATOM 88 CG GLU A 7 14.960 -2.818 0.819 1.00 0.00 C ATOM 89 CD GLU A 7 14.824 -1.397 1.371 1.00 0.00 C ATOM 90 OE1 GLU A 7 15.267 -0.436 0.725 1.00 0.00 O ATOM 91 OE2 GLU A 7 14.233 -1.311 2.514 1.00 0.00 O ATOM 0 H GLU A 7 11.336 -2.352 0.628 1.00 0.00 H new ATOM 0 HA GLU A 7 13.668 -1.574 -0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.940 -3.479 1.189 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.742 -4.334 -0.113 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.360 -3.475 1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 7 15.672 -2.825 -0.006 1.00 0.00 H new ATOM 99 N PHE A 8 11.915 -4.133 -1.974 1.00 0.00 N ATOM 100 CA PHE A 8 11.604 -4.894 -3.172 1.00 0.00 C ATOM 101 C PHE A 8 11.379 -3.967 -4.368 1.00 0.00 C ATOM 102 O PHE A 8 11.808 -4.268 -5.481 1.00 0.00 O ATOM 103 CB PHE A 8 10.313 -5.665 -2.890 1.00 0.00 C ATOM 104 CG PHE A 8 9.758 -6.415 -4.102 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.411 -7.506 -4.584 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.611 -5.990 -4.698 1.00 0.00 C ATOM 107 CE1 PHE A 8 9.896 -8.202 -5.709 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.096 -6.686 -5.824 1.00 0.00 C ATOM 109 CZ PHE A 8 8.749 -7.778 -6.305 1.00 0.00 C ATOM 0 H PHE A 8 11.449 -4.460 -1.128 1.00 0.00 H new ATOM 0 HA PHE A 8 12.432 -5.561 -3.414 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.496 -6.379 -2.087 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.557 -4.967 -2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.321 -7.843 -4.111 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.092 -5.124 -4.315 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.415 -9.068 -6.092 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.186 -6.348 -6.298 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.357 -8.308 -7.160 1.00 0.00 H new ATOM 119 N HIS A 9 10.707 -2.857 -4.098 1.00 0.00 N ATOM 120 CA HIS A 9 10.420 -1.884 -5.137 1.00 0.00 C ATOM 121 C HIS A 9 11.701 -1.133 -5.505 1.00 0.00 C ATOM 122 O HIS A 9 11.945 -0.851 -6.677 1.00 0.00 O ATOM 123 CB HIS A 9 9.287 -0.949 -4.709 1.00 0.00 C ATOM 124 CG HIS A 9 7.906 -1.528 -4.905 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.286 -2.325 -3.959 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.033 -1.416 -5.947 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.094 -2.672 -4.422 1.00 0.00 C ATOM 128 NE2 HIS A 9 5.939 -2.109 -5.654 1.00 0.00 N ATOM 0 H HIS A 9 10.353 -2.610 -3.174 1.00 0.00 H new ATOM 0 HA HIS A 9 10.070 -2.397 -6.033 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.417 -0.695 -3.657 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.364 -0.020 -5.273 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.679 -2.599 -3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.203 -0.858 -6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.372 -3.292 -3.913 1.00 0.00 H new ATOM 136 N VAL A 10 12.486 -0.830 -4.481 1.00 0.00 N ATOM 137 CA VAL A 10 13.736 -0.117 -4.682 1.00 0.00 C ATOM 138 C VAL A 10 14.605 -0.890 -5.675 1.00 0.00 C ATOM 139 O VAL A 10 15.009 -0.349 -6.704 1.00 0.00 O ATOM 140 CB VAL A 10 14.428 0.115 -3.337 1.00 0.00 C ATOM 141 CG1 VAL A 10 15.936 0.295 -3.520 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.818 1.312 -2.606 1.00 0.00 C ATOM 0 H VAL A 10 12.280 -1.065 -3.510 1.00 0.00 H new ATOM 0 HA VAL A 10 13.549 0.868 -5.111 1.00 0.00 H new ATOM 0 HB VAL A 10 14.269 -0.770 -2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.403 0.458 -2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.356 -0.600 -3.979 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.124 1.155 -4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.328 1.455 -1.653 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.932 2.208 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.759 1.128 -2.427 1.00 0.00 H new ATOM 152 N GLU A 11 14.868 -2.143 -5.333 1.00 0.00 N ATOM 153 CA GLU A 11 15.682 -2.995 -6.183 1.00 0.00 C ATOM 154 C GLU A 11 15.131 -3.004 -7.610 1.00 0.00 C ATOM 155 O GLU A 11 15.842 -3.353 -8.552 1.00 0.00 O ATOM 156 CB GLU A 11 15.764 -4.415 -5.618 1.00 0.00 C ATOM 157 CG GLU A 11 16.794 -5.250 -6.381 1.00 0.00 C ATOM 158 CD GLU A 11 16.663 -6.734 -6.031 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.981 -7.482 -6.746 1.00 0.00 O ATOM 160 OE2 GLU A 11 17.303 -7.103 -4.973 1.00 0.00 O ATOM 0 H GLU A 11 14.532 -2.588 -4.479 1.00 0.00 H new ATOM 0 HA GLU A 11 16.694 -2.590 -6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.033 -4.375 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.786 -4.892 -5.680 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.657 -5.112 -7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.799 -4.903 -6.141 1.00 0.00 H new ATOM 168 N MET A 12 13.869 -2.617 -7.725 1.00 0.00 N ATOM 169 CA MET A 12 13.214 -2.577 -9.022 1.00 0.00 C ATOM 170 C MET A 12 13.130 -1.143 -9.549 1.00 0.00 C ATOM 171 O MET A 12 12.342 -0.853 -10.448 1.00 0.00 O ATOM 172 CB MET A 12 11.805 -3.160 -8.901 1.00 0.00 C ATOM 173 CG MET A 12 11.733 -4.554 -9.526 1.00 0.00 C ATOM 174 SD MET A 12 10.038 -5.110 -9.586 1.00 0.00 S ATOM 175 CE MET A 12 9.487 -4.600 -7.966 1.00 0.00 C ATOM 0 H MET A 12 13.283 -2.328 -6.942 1.00 0.00 H new ATOM 0 HA MET A 12 13.802 -3.169 -9.724 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.519 -3.213 -7.851 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.091 -2.500 -9.393 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.153 -4.533 -10.532 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.333 -5.254 -8.944 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.456 -4.920 -7.815 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.123 -5.054 -7.206 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.545 -3.514 -7.887 1.00 0.00 H new ATOM 185 N GLY A 13 13.953 -0.283 -8.966 1.00 0.00 N ATOM 186 CA GLY A 13 13.982 1.114 -9.366 1.00 0.00 C ATOM 187 C GLY A 13 14.893 1.929 -8.446 1.00 0.00 C ATOM 188 O GLY A 13 16.015 2.268 -8.819 1.00 0.00 O ATOM 0 H GLY A 13 14.605 -0.527 -8.220 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.333 1.194 -10.395 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.972 1.524 -9.340 1.00 0.00 H new ATOM 192 N GLY A 14 14.377 2.219 -7.261 1.00 0.00 N ATOM 193 CA GLY A 14 15.130 2.988 -6.285 1.00 0.00 C ATOM 194 C GLY A 14 14.196 3.655 -5.273 1.00 0.00 C ATOM 195 O GLY A 14 13.007 3.340 -5.219 1.00 0.00 O ATOM 0 H GLY A 14 13.446 1.935 -6.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.830 2.335 -5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.722 3.748 -6.794 1.00 0.00 H new ATOM 199 N CYS A 15 14.768 4.563 -4.496 1.00 0.00 N ATOM 200 CA CYS A 15 14.001 5.276 -3.489 1.00 0.00 C ATOM 201 C CYS A 15 13.080 6.270 -4.201 1.00 0.00 C ATOM 202 O CYS A 15 12.115 6.757 -3.614 1.00 0.00 O ATOM 203 CB CYS A 15 14.910 5.968 -2.471 1.00 0.00 C ATOM 204 SG CYS A 15 15.913 4.835 -1.443 1.00 0.00 S ATOM 0 H CYS A 15 15.754 4.821 -4.544 1.00 0.00 H new ATOM 0 HA CYS A 15 13.399 4.569 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.581 6.643 -3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.295 6.583 -1.814 1.00 0.00 H new ATOM 209 N GLU A 16 13.412 6.541 -5.455 1.00 0.00 N ATOM 210 CA GLU A 16 12.627 7.468 -6.252 1.00 0.00 C ATOM 211 C GLU A 16 11.420 6.752 -6.862 1.00 0.00 C ATOM 212 O GLU A 16 10.751 7.295 -7.740 1.00 0.00 O ATOM 213 CB GLU A 16 13.485 8.118 -7.339 1.00 0.00 C ATOM 214 CG GLU A 16 14.589 8.981 -6.723 1.00 0.00 C ATOM 215 CD GLU A 16 15.795 8.127 -6.327 1.00 0.00 C ATOM 216 OE1 GLU A 16 16.182 8.109 -5.149 1.00 0.00 O ATOM 217 OE2 GLU A 16 16.336 7.466 -7.294 1.00 0.00 O ATOM 0 H GLU A 16 14.213 6.135 -5.938 1.00 0.00 H new ATOM 0 HA GLU A 16 12.263 8.261 -5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.930 7.346 -7.967 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.857 8.731 -7.985 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.898 9.745 -7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.203 9.500 -5.846 1.00 0.00 H new ATOM 225 N ASN A 17 11.178 5.545 -6.372 1.00 0.00 N ATOM 226 CA ASN A 17 10.063 4.750 -6.858 1.00 0.00 C ATOM 227 C ASN A 17 8.752 5.349 -6.344 1.00 0.00 C ATOM 228 O ASN A 17 7.705 5.189 -6.968 1.00 0.00 O ATOM 229 CB ASN A 17 10.153 3.309 -6.354 1.00 0.00 C ATOM 230 CG ASN A 17 9.397 2.355 -7.282 1.00 0.00 C ATOM 231 OD1 ASN A 17 9.966 1.481 -7.914 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.085 2.572 -7.327 1.00 0.00 N ATOM 0 H ASN A 17 11.735 5.098 -5.644 1.00 0.00 H new ATOM 0 HA ASN A 17 10.096 4.754 -7.947 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.198 3.007 -6.290 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.740 3.246 -5.347 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.492 1.989 -7.917 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.673 3.322 -6.772 1.00 0.00 H new ATOM 239 N CYS A 18 8.854 6.028 -5.210 1.00 0.00 N ATOM 240 CA CYS A 18 7.690 6.652 -4.604 1.00 0.00 C ATOM 241 C CYS A 18 8.143 7.933 -3.901 1.00 0.00 C ATOM 242 O CYS A 18 7.521 8.366 -2.932 1.00 0.00 O ATOM 243 CB CYS A 18 6.971 5.699 -3.647 1.00 0.00 C ATOM 244 SG CYS A 18 7.110 3.978 -4.254 1.00 0.00 S ATOM 0 H CYS A 18 9.725 6.159 -4.695 1.00 0.00 H new ATOM 0 HA CYS A 18 6.964 6.901 -5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.404 5.777 -2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.921 5.980 -3.562 1.00 0.00 H new ATOM 249 N HIS A 19 9.222 8.503 -4.417 1.00 0.00 N ATOM 250 CA HIS A 19 9.765 9.726 -3.851 1.00 0.00 C ATOM 251 C HIS A 19 10.359 10.588 -4.966 1.00 0.00 C ATOM 252 O HIS A 19 11.180 10.115 -5.751 1.00 0.00 O ATOM 253 CB HIS A 19 10.773 9.411 -2.744 1.00 0.00 C ATOM 254 CG HIS A 19 10.177 8.694 -1.556 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.958 9.045 -1.003 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.644 7.642 -0.824 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.713 8.235 0.016 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.759 7.367 0.126 1.00 0.00 N ATOM 0 H HIS A 19 9.735 8.141 -5.221 1.00 0.00 H new ATOM 0 HA HIS A 19 8.966 10.300 -3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.574 8.800 -3.160 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.226 10.342 -2.404 1.00 0.00 H new ATOM 0 HD1 HIS A 19 8.351 9.799 -1.325 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.576 7.121 -0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.838 8.258 0.649 1.00 0.00 H new ATOM 266 N ALA A 20 9.921 11.838 -5.002 1.00 0.00 N ATOM 267 CA ALA A 20 10.399 12.770 -6.008 1.00 0.00 C ATOM 268 C ALA A 20 11.615 13.522 -5.464 1.00 0.00 C ATOM 269 O ALA A 20 11.538 14.157 -4.413 1.00 0.00 O ATOM 270 CB ALA A 20 9.264 13.713 -6.412 1.00 0.00 C ATOM 0 H ALA A 20 9.240 12.227 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 20 10.715 12.237 -6.905 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.623 14.412 -7.167 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.436 13.133 -6.820 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.923 14.267 -5.538 1.00 0.00 H new ATOM 276 N ASP A 21 12.710 13.426 -6.204 1.00 0.00 N ATOM 277 CA ASP A 21 13.941 14.089 -5.808 1.00 0.00 C ATOM 278 C ASP A 21 14.187 13.851 -4.317 1.00 0.00 C ATOM 279 O ASP A 21 14.655 14.743 -3.611 1.00 0.00 O ATOM 280 CB ASP A 21 13.852 15.599 -6.037 1.00 0.00 C ATOM 281 CG ASP A 21 13.875 16.033 -7.504 1.00 0.00 C ATOM 282 OD1 ASP A 21 13.634 15.225 -8.413 1.00 0.00 O ATOM 283 OD2 ASP A 21 14.158 17.276 -7.700 1.00 0.00 O ATOM 0 H ASP A 21 12.770 12.899 -7.075 1.00 0.00 H new ATOM 0 HA ASP A 21 14.752 13.680 -6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.934 15.967 -5.579 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.682 16.079 -5.519 1.00 0.00 H new ATOM 289 N GLY A 22 13.862 12.643 -3.882 1.00 0.00 N ATOM 290 CA GLY A 22 14.042 12.276 -2.487 1.00 0.00 C ATOM 291 C GLY A 22 13.372 13.294 -1.562 1.00 0.00 C ATOM 292 O GLY A 22 14.020 13.861 -0.684 1.00 0.00 O ATOM 0 H GLY A 22 13.475 11.905 -4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.621 11.286 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.106 12.215 -2.257 1.00 0.00 H new ATOM 296 N GLU A 23 12.082 13.493 -1.790 1.00 0.00 N ATOM 297 CA GLU A 23 11.317 14.432 -0.987 1.00 0.00 C ATOM 298 C GLU A 23 9.877 13.941 -0.822 1.00 0.00 C ATOM 299 O GLU A 23 8.966 14.334 -1.547 1.00 0.00 O ATOM 300 CB GLU A 23 11.350 15.833 -1.602 1.00 0.00 C ATOM 301 CG GLU A 23 11.141 16.907 -0.532 1.00 0.00 C ATOM 302 CD GLU A 23 12.481 17.456 -0.037 1.00 0.00 C ATOM 303 OE1 GLU A 23 13.507 16.767 -0.135 1.00 0.00 O ATOM 304 OE2 GLU A 23 12.432 18.644 0.462 1.00 0.00 O ATOM 0 H GLU A 23 11.547 13.020 -2.519 1.00 0.00 H new ATOM 0 HA GLU A 23 11.775 14.492 0.000 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.306 15.993 -2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.575 15.918 -2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.539 17.719 -0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.584 16.487 0.306 1.00 0.00 H new ATOM 312 N PRO A 24 9.692 13.058 0.162 1.00 0.00 N ATOM 313 CA PRO A 24 8.415 12.464 0.496 1.00 0.00 C ATOM 314 C PRO A 24 7.326 13.525 0.430 1.00 0.00 C ATOM 315 O PRO A 24 7.532 14.621 0.949 1.00 0.00 O ATOM 316 CB PRO A 24 8.587 11.943 1.921 1.00 0.00 C ATOM 317 CG PRO A 24 10.051 11.583 1.969 1.00 0.00 C ATOM 318 CD PRO A 24 10.741 12.573 1.033 1.00 0.00 C ATOM 0 HA PRO A 24 8.125 11.667 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.332 12.700 2.662 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.951 11.079 2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.442 11.663 2.983 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.214 10.555 1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.200 13.389 1.591 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.535 12.090 0.464 1.00 0.00 H new ATOM 326 N SER A 25 6.208 13.190 -0.196 1.00 0.00 N ATOM 327 CA SER A 25 5.107 14.130 -0.316 1.00 0.00 C ATOM 328 C SER A 25 4.689 14.627 1.069 1.00 0.00 C ATOM 329 O SER A 25 4.851 13.918 2.061 1.00 0.00 O ATOM 330 CB SER A 25 3.915 13.494 -1.034 1.00 0.00 C ATOM 331 OG SER A 25 4.277 12.291 -1.707 1.00 0.00 O ATOM 0 H SER A 25 6.041 12.280 -0.626 1.00 0.00 H new ATOM 0 HA SER A 25 5.445 14.978 -0.912 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.127 13.282 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.505 14.203 -1.754 1.00 0.00 H new ATOM 0 HG SER A 25 5.000 12.476 -2.342 1.00 0.00 H new ATOM 337 N LYS A 26 4.159 15.841 1.092 1.00 0.00 N ATOM 338 CA LYS A 26 3.717 16.441 2.340 1.00 0.00 C ATOM 339 C LYS A 26 2.195 16.321 2.447 1.00 0.00 C ATOM 340 O LYS A 26 1.546 17.154 3.078 1.00 0.00 O ATOM 341 CB LYS A 26 4.230 17.877 2.456 1.00 0.00 C ATOM 342 CG LYS A 26 3.562 18.783 1.419 1.00 0.00 C ATOM 343 CD LYS A 26 3.229 20.150 2.020 1.00 0.00 C ATOM 344 CE LYS A 26 2.501 21.033 1.003 1.00 0.00 C ATOM 345 NZ LYS A 26 3.348 22.182 0.615 1.00 0.00 N ATOM 0 H LYS A 26 4.026 16.426 0.267 1.00 0.00 H new ATOM 0 HA LYS A 26 4.140 15.907 3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.032 18.258 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.311 17.893 2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.223 18.910 0.562 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.651 18.311 1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.607 20.020 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.146 20.642 2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.246 20.447 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.564 21.392 1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.839 22.771 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.570 22.750 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.231 21.834 0.189 1.00 0.00 H new ATOM 358 N ASP A 27 1.670 15.278 1.821 1.00 0.00 N ATOM 359 CA ASP A 27 0.237 15.038 1.838 1.00 0.00 C ATOM 360 C ASP A 27 -0.023 13.531 1.885 1.00 0.00 C ATOM 361 O ASP A 27 -0.588 13.026 2.854 1.00 0.00 O ATOM 362 CB ASP A 27 -0.429 15.594 0.577 1.00 0.00 C ATOM 363 CG ASP A 27 0.383 15.430 -0.709 1.00 0.00 C ATOM 364 OD1 ASP A 27 0.045 14.613 -1.578 1.00 0.00 O ATOM 365 OD2 ASP A 27 1.417 16.196 -0.802 1.00 0.00 O ATOM 0 H ASP A 27 2.212 14.589 1.299 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.178 15.535 2.715 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.392 15.101 0.446 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.631 16.654 0.728 1.00 0.00 H new ATOM 371 N GLY A 28 0.400 12.856 0.827 1.00 0.00 N ATOM 372 CA GLY A 28 0.220 11.417 0.736 1.00 0.00 C ATOM 373 C GLY A 28 -0.385 11.025 -0.614 1.00 0.00 C ATOM 374 O GLY A 28 0.049 10.055 -1.234 1.00 0.00 O ATOM 0 H GLY A 28 0.867 13.279 0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.180 10.918 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.429 11.076 1.542 1.00 0.00 H new ATOM 378 N ALA A 29 -1.378 11.799 -1.028 1.00 0.00 N ATOM 379 CA ALA A 29 -2.047 11.544 -2.293 1.00 0.00 C ATOM 380 C ALA A 29 -1.002 11.444 -3.407 1.00 0.00 C ATOM 381 O ALA A 29 -0.913 10.456 -4.132 1.00 0.00 O ATOM 382 CB ALA A 29 -3.076 12.644 -2.557 1.00 0.00 C ATOM 0 H ALA A 29 -1.735 12.602 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.584 10.596 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.578 12.453 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.812 12.654 -1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.573 13.610 -2.601 1.00 0.00 H new ATOM 388 N TYR A 30 -0.202 12.506 -3.527 1.00 0.00 N ATOM 389 CA TYR A 30 0.837 12.568 -4.534 1.00 0.00 C ATOM 390 C TYR A 30 1.546 11.224 -4.628 1.00 0.00 C ATOM 391 O TYR A 30 1.784 10.754 -5.740 1.00 0.00 O ATOM 392 CB TYR A 30 1.824 13.676 -4.177 1.00 0.00 C ATOM 393 CG TYR A 30 2.947 13.828 -5.175 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.664 13.873 -6.546 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.271 13.923 -4.730 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.706 14.013 -7.471 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.312 14.063 -5.655 1.00 0.00 C ATOM 398 CZ TYR A 30 5.030 14.108 -7.026 1.00 0.00 C ATOM 399 OH TYR A 30 6.044 14.244 -7.927 1.00 0.00 O ATOM 0 H TYR A 30 -0.262 13.333 -2.933 1.00 0.00 H new ATOM 0 HA TYR A 30 0.395 12.791 -5.505 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.286 14.621 -4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.248 13.471 -3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.643 13.800 -6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.489 13.888 -3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.488 14.048 -8.528 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.333 14.136 -5.311 1.00 0.00 H new ATOM 0 HH TYR A 30 6.857 14.534 -7.463 1.00 0.00 H new ATOM 409 N GLU A 31 1.865 10.641 -3.482 1.00 0.00 N ATOM 410 CA GLU A 31 2.543 9.356 -3.461 1.00 0.00 C ATOM 411 C GLU A 31 1.603 8.251 -3.945 1.00 0.00 C ATOM 412 O GLU A 31 1.949 7.486 -4.844 1.00 0.00 O ATOM 413 CB GLU A 31 3.082 9.044 -2.063 1.00 0.00 C ATOM 414 CG GLU A 31 4.526 8.543 -2.131 1.00 0.00 C ATOM 415 CD GLU A 31 5.419 9.308 -1.152 1.00 0.00 C ATOM 416 OE1 GLU A 31 6.033 10.316 -1.532 1.00 0.00 O ATOM 417 OE2 GLU A 31 5.462 8.822 0.042 1.00 0.00 O ATOM 0 H GLU A 31 1.667 11.034 -2.562 1.00 0.00 H new ATOM 0 HA GLU A 31 3.394 9.405 -4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.033 9.939 -1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.454 8.291 -1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.556 7.478 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.908 8.661 -3.145 1.00 0.00 H new ATOM 425 N PHE A 32 0.432 8.202 -3.328 1.00 0.00 N ATOM 426 CA PHE A 32 -0.561 7.203 -3.685 1.00 0.00 C ATOM 427 C PHE A 32 -0.693 7.079 -5.204 1.00 0.00 C ATOM 428 O PHE A 32 -1.088 6.031 -5.713 1.00 0.00 O ATOM 429 CB PHE A 32 -1.897 7.673 -3.106 1.00 0.00 C ATOM 430 CG PHE A 32 -3.114 6.940 -3.674 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.136 5.580 -3.703 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.174 7.648 -4.149 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.266 4.900 -4.230 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.303 6.967 -4.676 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.325 5.608 -4.706 1.00 0.00 C ATOM 0 H PHE A 32 0.148 8.838 -2.583 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.267 6.230 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.879 7.541 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.008 8.741 -3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.295 5.018 -3.325 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.157 8.728 -4.125 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.284 3.820 -4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.145 7.529 -5.053 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.184 5.091 -5.108 1.00 0.00 H new ATOM 445 N GLU A 33 -0.354 8.163 -5.886 1.00 0.00 N ATOM 446 CA GLU A 33 -0.429 8.190 -7.337 1.00 0.00 C ATOM 447 C GLU A 33 0.605 7.236 -7.939 1.00 0.00 C ATOM 448 O GLU A 33 0.309 6.513 -8.889 1.00 0.00 O ATOM 449 CB GLU A 33 -0.239 9.611 -7.870 1.00 0.00 C ATOM 450 CG GLU A 33 -1.544 10.155 -8.455 1.00 0.00 C ATOM 451 CD GLU A 33 -1.845 11.555 -7.917 1.00 0.00 C ATOM 452 OE1 GLU A 33 -0.941 12.402 -7.852 1.00 0.00 O ATOM 453 OE2 GLU A 33 -3.069 11.750 -7.558 1.00 0.00 O ATOM 0 H GLU A 33 -0.026 9.030 -5.460 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.422 7.855 -7.636 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.103 10.262 -7.066 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.537 9.616 -8.636 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.474 10.187 -9.542 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.365 9.482 -8.208 1.00 0.00 H new ATOM 461 N GLN A 34 1.797 7.265 -7.361 1.00 0.00 N ATOM 462 CA GLN A 34 2.876 6.412 -7.829 1.00 0.00 C ATOM 463 C GLN A 34 2.400 4.962 -7.933 1.00 0.00 C ATOM 464 O GLN A 34 2.842 4.221 -8.810 1.00 0.00 O ATOM 465 CB GLN A 34 4.098 6.522 -6.915 1.00 0.00 C ATOM 466 CG GLN A 34 4.706 7.925 -6.980 1.00 0.00 C ATOM 467 CD GLN A 34 4.799 8.416 -8.426 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.086 7.668 -9.346 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.540 9.712 -8.575 1.00 0.00 N ATOM 0 H GLN A 34 2.039 7.866 -6.573 1.00 0.00 H new ATOM 0 HA GLN A 34 3.174 6.749 -8.822 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.811 6.293 -5.889 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.844 5.784 -7.209 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.098 8.616 -6.396 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.699 7.916 -6.531 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.306 10.282 -7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.575 10.136 -9.502 1.00 0.00 H new ATOM 478 N CYS A 35 1.503 4.600 -7.027 1.00 0.00 N ATOM 479 CA CYS A 35 0.962 3.252 -7.006 1.00 0.00 C ATOM 480 C CYS A 35 -0.251 3.207 -7.938 1.00 0.00 C ATOM 481 O CYS A 35 -1.307 2.698 -7.565 1.00 0.00 O ATOM 482 CB CYS A 35 0.607 2.806 -5.586 1.00 0.00 C ATOM 483 SG CYS A 35 1.597 3.596 -4.265 1.00 0.00 S ATOM 0 H CYS A 35 1.137 5.217 -6.302 1.00 0.00 H new ATOM 0 HA CYS A 35 1.717 2.549 -7.359 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.447 3.017 -5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.732 1.725 -5.518 1.00 0.00 H new ATOM 488 N GLN A 36 -0.060 3.747 -9.133 1.00 0.00 N ATOM 489 CA GLN A 36 -1.125 3.775 -10.121 1.00 0.00 C ATOM 490 C GLN A 36 -0.539 3.768 -11.534 1.00 0.00 C ATOM 491 O GLN A 36 -0.622 4.766 -12.249 1.00 0.00 O ATOM 492 CB GLN A 36 -2.036 4.987 -9.911 1.00 0.00 C ATOM 493 CG GLN A 36 -3.477 4.549 -9.644 1.00 0.00 C ATOM 494 CD GLN A 36 -4.125 5.422 -8.567 1.00 0.00 C ATOM 495 OE1 GLN A 36 -4.618 4.943 -7.558 1.00 0.00 O ATOM 496 NE2 GLN A 36 -4.096 6.724 -8.835 1.00 0.00 N ATOM 0 H GLN A 36 0.817 4.169 -9.439 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.733 2.879 -9.997 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.671 5.580 -9.072 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.004 5.628 -10.792 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.056 4.612 -10.565 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.491 3.506 -9.329 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.667 7.058 -9.698 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.502 7.389 -8.177 1.00 0.00 H new ATOM 505 N SER A 37 0.041 2.632 -11.894 1.00 0.00 N ATOM 506 CA SER A 37 0.641 2.483 -13.209 1.00 0.00 C ATOM 507 C SER A 37 1.018 1.020 -13.448 1.00 0.00 C ATOM 508 O SER A 37 0.377 0.330 -14.239 1.00 0.00 O ATOM 509 CB SER A 37 1.871 3.380 -13.359 1.00 0.00 C ATOM 510 OG SER A 37 2.477 3.244 -14.641 1.00 0.00 O ATOM 0 H SER A 37 0.108 1.807 -11.298 1.00 0.00 H new ATOM 0 HA SER A 37 -0.091 2.790 -13.956 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.583 4.420 -13.203 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.598 3.131 -12.586 1.00 0.00 H new ATOM 0 HG SER A 37 3.258 3.834 -14.698 1.00 0.00 H new ATOM 516 N CYS A 38 2.059 0.589 -12.750 1.00 0.00 N ATOM 517 CA CYS A 38 2.530 -0.780 -12.876 1.00 0.00 C ATOM 518 C CYS A 38 1.496 -1.706 -12.232 1.00 0.00 C ATOM 519 O CYS A 38 1.582 -2.925 -12.364 1.00 0.00 O ATOM 520 CB CYS A 38 3.919 -0.960 -12.259 1.00 0.00 C ATOM 521 SG CYS A 38 4.958 0.503 -12.621 1.00 0.00 S ATOM 0 H CYS A 38 2.589 1.164 -12.095 1.00 0.00 H new ATOM 0 HA CYS A 38 2.637 -1.034 -13.931 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.832 -1.097 -11.181 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.390 -1.859 -12.658 1.00 0.00 H new ATOM 526 N HIS A 39 0.541 -1.090 -11.550 1.00 0.00 N ATOM 527 CA HIS A 39 -0.509 -1.843 -10.885 1.00 0.00 C ATOM 528 C HIS A 39 -1.865 -1.481 -11.494 1.00 0.00 C ATOM 529 O HIS A 39 -2.314 -2.121 -12.444 1.00 0.00 O ATOM 530 CB HIS A 39 -0.460 -1.623 -9.372 1.00 0.00 C ATOM 531 CG HIS A 39 0.768 -2.196 -8.707 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.070 -3.547 -8.726 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.767 -1.588 -8.005 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.202 -3.732 -8.062 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.632 -2.517 -7.615 1.00 0.00 N ATOM 0 H HIS A 39 0.473 -0.078 -11.444 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.353 -2.910 -11.043 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.504 -0.553 -9.169 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.346 -2.070 -8.921 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.516 -4.276 -9.175 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.842 -0.530 -7.801 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.697 -4.679 -7.903 1.00 0.00 H new ATOM 543 N GLY A 40 -2.479 -0.455 -10.923 1.00 0.00 N ATOM 544 CA GLY A 40 -3.774 0.000 -11.398 1.00 0.00 C ATOM 545 C GLY A 40 -4.537 0.733 -10.292 1.00 0.00 C ATOM 546 O GLY A 40 -3.929 1.309 -9.391 1.00 0.00 O ATOM 0 H GLY A 40 -2.103 0.074 -10.136 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.639 0.663 -12.253 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.358 -0.852 -11.744 1.00 0.00 H new ATOM 550 N SER A 41 -5.857 0.686 -10.396 1.00 0.00 N ATOM 551 CA SER A 41 -6.709 1.337 -9.416 1.00 0.00 C ATOM 552 C SER A 41 -7.441 0.287 -8.578 1.00 0.00 C ATOM 553 O SER A 41 -7.774 -0.787 -9.076 1.00 0.00 O ATOM 554 CB SER A 41 -7.714 2.271 -10.094 1.00 0.00 C ATOM 555 OG SER A 41 -8.871 2.484 -9.290 1.00 0.00 O ATOM 0 H SER A 41 -6.357 0.207 -11.145 1.00 0.00 H new ATOM 0 HA SER A 41 -6.079 1.939 -8.761 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.236 3.228 -10.302 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.012 1.848 -11.053 1.00 0.00 H new ATOM 0 HG SER A 41 -9.487 3.087 -9.757 1.00 0.00 H new ATOM 561 N LEU A 42 -7.671 0.635 -7.321 1.00 0.00 N ATOM 562 CA LEU A 42 -8.358 -0.264 -6.409 1.00 0.00 C ATOM 563 C LEU A 42 -9.707 -0.660 -7.011 1.00 0.00 C ATOM 564 O LEU A 42 -10.171 -1.783 -6.819 1.00 0.00 O ATOM 565 CB LEU A 42 -8.465 0.363 -5.017 1.00 0.00 C ATOM 566 CG LEU A 42 -7.149 0.823 -4.386 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.332 2.147 -3.642 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.564 -0.266 -3.484 1.00 0.00 C ATOM 0 H LEU A 42 -7.394 1.527 -6.912 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.786 -1.182 -6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.136 1.220 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.932 -0.361 -4.349 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.429 1.000 -5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.382 2.452 -3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.671 2.913 -4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.073 2.021 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.629 0.086 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.271 -0.498 -2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.374 -1.163 -4.073 1.00 0.00 H new ATOM 580 N ALA A 43 -10.300 0.284 -7.727 1.00 0.00 N ATOM 581 CA ALA A 43 -11.587 0.048 -8.358 1.00 0.00 C ATOM 582 C ALA A 43 -11.408 -0.928 -9.522 1.00 0.00 C ATOM 583 O ALA A 43 -12.386 -1.360 -10.130 1.00 0.00 O ATOM 584 CB ALA A 43 -12.191 1.382 -8.802 1.00 0.00 C ATOM 0 H ALA A 43 -9.912 1.214 -7.884 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.283 -0.405 -7.652 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -13.157 1.205 -9.275 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.326 2.027 -7.934 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.522 1.866 -9.513 1.00 0.00 H new ATOM 590 N GLU A 44 -10.152 -1.247 -9.798 1.00 0.00 N ATOM 591 CA GLU A 44 -9.832 -2.164 -10.878 1.00 0.00 C ATOM 592 C GLU A 44 -9.078 -3.380 -10.337 1.00 0.00 C ATOM 593 O GLU A 44 -8.319 -4.018 -11.065 1.00 0.00 O ATOM 594 CB GLU A 44 -9.026 -1.461 -11.973 1.00 0.00 C ATOM 595 CG GLU A 44 -9.454 -1.940 -13.362 1.00 0.00 C ATOM 596 CD GLU A 44 -9.084 -0.913 -14.434 1.00 0.00 C ATOM 597 OE1 GLU A 44 -9.616 0.207 -14.429 1.00 0.00 O ATOM 598 OE2 GLU A 44 -8.209 -1.313 -15.293 1.00 0.00 O ATOM 0 H GLU A 44 -9.343 -0.886 -9.292 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.765 -2.509 -11.324 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.166 -0.383 -11.897 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.963 -1.655 -11.829 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.975 -2.893 -13.586 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.530 -2.113 -13.375 1.00 0.00 H new ATOM 606 N MET A 45 -9.314 -3.664 -9.065 1.00 0.00 N ATOM 607 CA MET A 45 -8.666 -4.792 -8.418 1.00 0.00 C ATOM 608 C MET A 45 -9.695 -5.831 -7.968 1.00 0.00 C ATOM 609 O MET A 45 -10.876 -5.723 -8.296 1.00 0.00 O ATOM 610 CB MET A 45 -7.874 -4.300 -7.205 1.00 0.00 C ATOM 611 CG MET A 45 -6.721 -3.391 -7.635 1.00 0.00 C ATOM 612 SD MET A 45 -5.411 -3.450 -6.423 1.00 0.00 S ATOM 613 CE MET A 45 -4.447 -2.040 -6.940 1.00 0.00 C ATOM 0 H MET A 45 -9.945 -3.133 -8.465 1.00 0.00 H new ATOM 0 HA MET A 45 -7.993 -5.261 -9.136 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.536 -3.759 -6.529 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.482 -5.153 -6.652 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.342 -3.706 -8.607 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.077 -2.367 -7.748 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.538 -2.382 -7.435 1.00 0.00 H new ATOM 0 HE2 MET A 45 -5.031 -1.434 -7.632 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.182 -1.441 -6.069 1.00 0.00 H new ATOM 623 N ASP A 46 -9.210 -6.814 -7.224 1.00 0.00 N ATOM 624 CA ASP A 46 -10.073 -7.872 -6.726 1.00 0.00 C ATOM 625 C ASP A 46 -11.293 -7.250 -6.043 1.00 0.00 C ATOM 626 O ASP A 46 -11.410 -6.028 -5.968 1.00 0.00 O ATOM 627 CB ASP A 46 -9.345 -8.738 -5.696 1.00 0.00 C ATOM 628 CG ASP A 46 -7.829 -8.828 -5.883 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.298 -8.509 -6.957 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.177 -9.251 -4.853 1.00 0.00 O ATOM 0 H ASP A 46 -8.230 -6.900 -6.954 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.370 -8.491 -7.572 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.550 -8.343 -4.701 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.761 -9.745 -5.731 1.00 0.00 H new ATOM 636 N ASP A 47 -12.170 -8.119 -5.563 1.00 0.00 N ATOM 637 CA ASP A 47 -13.376 -7.670 -4.889 1.00 0.00 C ATOM 638 C ASP A 47 -13.053 -7.362 -3.425 1.00 0.00 C ATOM 639 O ASP A 47 -13.954 -7.123 -2.624 1.00 0.00 O ATOM 640 CB ASP A 47 -14.457 -8.752 -4.916 1.00 0.00 C ATOM 641 CG ASP A 47 -14.132 -10.012 -4.111 1.00 0.00 C ATOM 642 OD1 ASP A 47 -14.657 -10.219 -3.007 1.00 0.00 O ATOM 643 OD2 ASP A 47 -13.288 -10.813 -4.670 1.00 0.00 O ATOM 0 H ASP A 47 -12.069 -9.132 -5.627 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.740 -6.782 -5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -15.386 -8.326 -4.536 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.638 -9.038 -5.952 1.00 0.00 H new ATOM 649 N ASN A 48 -11.763 -7.376 -3.122 1.00 0.00 N ATOM 650 CA ASN A 48 -11.309 -7.101 -1.770 1.00 0.00 C ATOM 651 C ASN A 48 -10.750 -5.678 -1.704 1.00 0.00 C ATOM 652 O ASN A 48 -10.821 -5.027 -0.662 1.00 0.00 O ATOM 653 CB ASN A 48 -10.197 -8.066 -1.354 1.00 0.00 C ATOM 654 CG ASN A 48 -10.581 -9.513 -1.670 1.00 0.00 C ATOM 655 OD1 ASN A 48 -11.692 -9.814 -2.075 1.00 0.00 O ATOM 656 ND2 ASN A 48 -9.603 -10.390 -1.462 1.00 0.00 N ATOM 0 H ASN A 48 -11.018 -7.574 -3.790 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.159 -7.221 -1.098 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.274 -7.809 -1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.001 -7.963 -0.287 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.760 -11.381 -1.643 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.696 -10.071 -1.122 1.00 0.00 H new ATOM 663 N HIS A 49 -10.206 -5.238 -2.828 1.00 0.00 N ATOM 664 CA HIS A 49 -9.634 -3.905 -2.911 1.00 0.00 C ATOM 665 C HIS A 49 -10.720 -2.905 -3.313 1.00 0.00 C ATOM 666 O HIS A 49 -10.721 -1.765 -2.852 1.00 0.00 O ATOM 667 CB HIS A 49 -8.432 -3.886 -3.858 1.00 0.00 C ATOM 668 CG HIS A 49 -7.175 -4.479 -3.266 1.00 0.00 C ATOM 669 ND1 HIS A 49 -6.955 -5.843 -3.185 1.00 0.00 N ATOM 670 CD2 HIS A 49 -6.075 -3.879 -2.727 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.773 -6.043 -2.622 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.229 -4.825 -2.338 1.00 0.00 N ATOM 0 H HIS A 49 -10.149 -5.781 -3.690 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.257 -3.607 -1.933 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.688 -4.434 -4.765 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.231 -2.856 -4.154 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.594 -6.571 -3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.919 -2.815 -2.633 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.319 -7.003 -2.423 1.00 0.00 H new ATOM 680 N LYS A 50 -11.619 -3.369 -4.169 1.00 0.00 N ATOM 681 CA LYS A 50 -12.708 -2.530 -4.639 1.00 0.00 C ATOM 682 C LYS A 50 -13.441 -1.932 -3.436 1.00 0.00 C ATOM 683 O LYS A 50 -13.475 -0.721 -3.228 1.00 0.00 O ATOM 684 CB LYS A 50 -13.619 -3.314 -5.586 1.00 0.00 C ATOM 685 CG LYS A 50 -13.061 -3.311 -7.011 1.00 0.00 C ATOM 686 CD LYS A 50 -14.105 -3.813 -8.010 1.00 0.00 C ATOM 687 CE LYS A 50 -13.974 -5.321 -8.228 1.00 0.00 C ATOM 688 NZ LYS A 50 -15.144 -5.841 -8.970 1.00 0.00 N ATOM 0 H LYS A 50 -11.615 -4.315 -4.549 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.321 -1.696 -5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.719 -4.340 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.617 -2.876 -5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.750 -2.302 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.174 -3.942 -7.059 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.105 -3.580 -7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.984 -3.293 -8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.060 -5.536 -8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.891 -5.828 -7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.039 -6.866 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.011 -5.652 -8.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.205 -5.370 -9.895 1.00 0.00 H new ATOM 701 N PRO A 51 -14.035 -2.823 -2.638 1.00 0.00 N ATOM 702 CA PRO A 51 -14.780 -2.480 -1.445 1.00 0.00 C ATOM 703 C PRO A 51 -14.276 -1.155 -0.891 1.00 0.00 C ATOM 704 O PRO A 51 -15.096 -0.314 -0.526 1.00 0.00 O ATOM 705 CB PRO A 51 -14.504 -3.622 -0.469 1.00 0.00 C ATOM 706 CG PRO A 51 -14.389 -4.860 -1.502 1.00 0.00 C ATOM 707 CD PRO A 51 -14.015 -4.253 -2.852 1.00 0.00 C ATOM 0 HA PRO A 51 -15.847 -2.361 -1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.588 -3.470 0.101 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.310 -3.756 0.253 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -13.633 -5.573 -1.173 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.332 -5.402 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -13.031 -4.590 -3.177 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.724 -4.546 -3.626 1.00 0.00 H new ATOM 715 N HIS A 52 -12.962 -0.995 -0.839 1.00 0.00 N ATOM 716 CA HIS A 52 -12.378 0.233 -0.325 1.00 0.00 C ATOM 717 C HIS A 52 -12.401 1.307 -1.414 1.00 0.00 C ATOM 718 O HIS A 52 -13.014 2.359 -1.240 1.00 0.00 O ATOM 719 CB HIS A 52 -10.974 -0.023 0.225 1.00 0.00 C ATOM 720 CG HIS A 52 -10.941 -0.942 1.423 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.311 -2.174 1.405 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.466 -0.796 2.673 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.457 -2.736 2.596 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.174 -1.880 3.380 1.00 0.00 N ATOM 0 H HIS A 52 -12.285 -1.695 -1.144 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.972 0.600 0.512 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.358 -0.451 -0.566 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.523 0.931 0.499 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.818 -2.580 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.025 0.057 3.027 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.076 -3.702 2.894 1.00 0.00 H new ATOM 732 N ASP A 53 -11.727 1.004 -2.514 1.00 0.00 N ATOM 733 CA ASP A 53 -11.663 1.931 -3.631 1.00 0.00 C ATOM 734 C ASP A 53 -12.052 3.331 -3.151 1.00 0.00 C ATOM 735 O ASP A 53 -13.227 3.692 -3.167 1.00 0.00 O ATOM 736 CB ASP A 53 -12.636 1.525 -4.740 1.00 0.00 C ATOM 737 CG ASP A 53 -12.925 2.612 -5.777 1.00 0.00 C ATOM 738 OD1 ASP A 53 -12.042 3.407 -6.133 1.00 0.00 O ATOM 739 OD2 ASP A 53 -14.132 2.626 -6.231 1.00 0.00 O ATOM 0 H ASP A 53 -11.221 0.130 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.645 1.918 -4.021 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.234 0.652 -5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.578 1.220 -4.283 1.00 0.00 H new ATOM 745 N GLY A 54 -11.042 4.080 -2.734 1.00 0.00 N ATOM 746 CA GLY A 54 -11.263 5.432 -2.250 1.00 0.00 C ATOM 747 C GLY A 54 -11.666 5.426 -0.774 1.00 0.00 C ATOM 748 O GLY A 54 -12.779 5.821 -0.429 1.00 0.00 O ATOM 0 H GLY A 54 -10.068 3.776 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.356 6.022 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.043 5.911 -2.842 1.00 0.00 H new ATOM 752 N LEU A 55 -10.739 4.975 0.058 1.00 0.00 N ATOM 753 CA LEU A 55 -10.984 4.912 1.489 1.00 0.00 C ATOM 754 C LEU A 55 -9.654 5.032 2.236 1.00 0.00 C ATOM 755 O LEU A 55 -9.550 5.772 3.212 1.00 0.00 O ATOM 756 CB LEU A 55 -11.776 3.652 1.843 1.00 0.00 C ATOM 757 CG LEU A 55 -13.285 3.837 2.022 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.974 2.496 2.282 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.585 4.858 3.120 1.00 0.00 C ATOM 0 H LEU A 55 -9.817 4.650 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.605 5.750 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.611 2.911 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.369 3.238 2.765 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.694 4.234 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -15.045 2.655 2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.801 1.829 1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.567 2.047 3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.664 4.971 3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.161 4.513 4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.144 5.819 2.854 1.00 0.00 H new ATOM 771 N LEU A 56 -8.669 4.292 1.747 1.00 0.00 N ATOM 772 CA LEU A 56 -7.350 4.306 2.355 1.00 0.00 C ATOM 773 C LEU A 56 -6.293 4.047 1.279 1.00 0.00 C ATOM 774 O LEU A 56 -6.541 3.309 0.327 1.00 0.00 O ATOM 775 CB LEU A 56 -7.289 3.323 3.526 1.00 0.00 C ATOM 776 CG LEU A 56 -8.294 2.170 3.486 1.00 0.00 C ATOM 777 CD1 LEU A 56 -8.323 1.515 2.104 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.009 1.155 4.595 1.00 0.00 C ATOM 0 H LEU A 56 -8.759 3.679 0.937 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.138 5.287 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.285 2.902 3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.441 3.880 4.451 1.00 0.00 H new ATOM 0 HG LEU A 56 -9.288 2.578 3.670 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.045 0.699 2.103 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -8.610 2.255 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -7.334 1.124 1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.738 0.346 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -7.006 0.748 4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.080 1.647 5.565 1.00 0.00 H new ATOM 790 N MET A 57 -5.139 4.669 1.467 1.00 0.00 N ATOM 791 CA MET A 57 -4.044 4.515 0.524 1.00 0.00 C ATOM 792 C MET A 57 -3.454 3.105 0.595 1.00 0.00 C ATOM 793 O MET A 57 -3.720 2.364 1.539 1.00 0.00 O ATOM 794 CB MET A 57 -2.953 5.542 0.835 1.00 0.00 C ATOM 795 CG MET A 57 -3.467 6.968 0.626 1.00 0.00 C ATOM 796 SD MET A 57 -2.815 8.043 1.892 1.00 0.00 S ATOM 797 CE MET A 57 -1.139 8.233 1.306 1.00 0.00 C ATOM 0 H MET A 57 -4.938 5.281 2.258 1.00 0.00 H new ATOM 0 HA MET A 57 -4.430 4.677 -0.482 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.617 5.420 1.865 1.00 0.00 H new ATOM 0 HB3 MET A 57 -2.089 5.365 0.194 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.170 7.330 -0.358 1.00 0.00 H new ATOM 0 HG3 MET A 57 -4.557 6.978 0.654 1.00 0.00 H new ATOM 0 HE1 MET A 57 -0.587 8.881 1.987 1.00 0.00 H new ATOM 0 HE2 MET A 57 -0.656 7.257 1.262 1.00 0.00 H new ATOM 0 HE3 MET A 57 -1.150 8.677 0.311 1.00 0.00 H new ATOM 807 N CYS A 58 -2.663 2.778 -0.417 1.00 0.00 N ATOM 808 CA CYS A 58 -2.033 1.470 -0.482 1.00 0.00 C ATOM 809 C CYS A 58 -1.164 1.294 0.765 1.00 0.00 C ATOM 810 O CYS A 58 -1.504 0.520 1.659 1.00 0.00 O ATOM 811 CB CYS A 58 -1.226 1.294 -1.769 1.00 0.00 C ATOM 812 SG CYS A 58 -2.076 1.852 -3.291 1.00 0.00 S ATOM 0 H CYS A 58 -2.444 3.396 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.799 0.695 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.289 1.842 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.969 0.240 -1.879 1.00 0.00 H new ATOM 817 N ALA A 59 -0.059 2.024 0.785 1.00 0.00 N ATOM 818 CA ALA A 59 0.861 1.958 1.908 1.00 0.00 C ATOM 819 C ALA A 59 0.064 1.843 3.209 1.00 0.00 C ATOM 820 O ALA A 59 0.290 0.928 4.000 1.00 0.00 O ATOM 821 CB ALA A 59 1.776 3.184 1.891 1.00 0.00 C ATOM 0 H ALA A 59 0.220 2.664 0.042 1.00 0.00 H new ATOM 0 HA ALA A 59 1.497 1.076 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.466 3.135 2.733 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.341 3.203 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.173 4.089 1.968 1.00 0.00 H new ATOM 827 N ASP A 60 -0.851 2.783 3.391 1.00 0.00 N ATOM 828 CA ASP A 60 -1.682 2.799 4.582 1.00 0.00 C ATOM 829 C ASP A 60 -2.006 1.360 4.991 1.00 0.00 C ATOM 830 O ASP A 60 -2.126 1.061 6.178 1.00 0.00 O ATOM 831 CB ASP A 60 -3.003 3.526 4.323 1.00 0.00 C ATOM 832 CG ASP A 60 -3.078 4.949 4.878 1.00 0.00 C ATOM 833 OD1 ASP A 60 -3.701 5.195 5.922 1.00 0.00 O ATOM 834 OD2 ASP A 60 -2.454 5.839 4.183 1.00 0.00 O ATOM 0 H ASP A 60 -1.035 3.540 2.733 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.134 3.318 5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.175 3.562 3.247 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.814 2.940 4.756 1.00 0.00 H new ATOM 840 N CYS A 61 -2.139 0.508 3.985 1.00 0.00 N ATOM 841 CA CYS A 61 -2.447 -0.891 4.225 1.00 0.00 C ATOM 842 C CYS A 61 -1.176 -1.710 3.990 1.00 0.00 C ATOM 843 O CYS A 61 -0.847 -2.593 4.781 1.00 0.00 O ATOM 844 CB CYS A 61 -3.606 -1.373 3.350 1.00 0.00 C ATOM 845 SG CYS A 61 -5.051 -1.783 4.396 1.00 0.00 S ATOM 0 H CYS A 61 -2.039 0.760 3.002 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.777 -1.022 5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.875 -0.600 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.301 -2.249 2.778 1.00 0.00 H new ATOM 850 N HIS A 62 -0.495 -1.387 2.901 1.00 0.00 N ATOM 851 CA HIS A 62 0.733 -2.082 2.552 1.00 0.00 C ATOM 852 C HIS A 62 1.935 -1.290 3.071 1.00 0.00 C ATOM 853 O HIS A 62 2.865 -1.002 2.319 1.00 0.00 O ATOM 854 CB HIS A 62 0.800 -2.343 1.046 1.00 0.00 C ATOM 855 CG HIS A 62 -0.260 -3.291 0.539 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.389 -4.589 1.002 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.240 -3.116 -0.394 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.402 -5.160 0.368 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.928 -4.246 -0.496 1.00 0.00 N ATOM 0 H HIS A 62 -0.770 -0.653 2.248 1.00 0.00 H new ATOM 0 HA HIS A 62 0.751 -3.060 3.032 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.706 -1.394 0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.782 -2.748 0.801 1.00 0.00 H new ATOM 0 HD1 HIS A 62 0.196 -5.031 1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.424 -2.211 -0.954 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.750 -6.172 0.511 1.00 0.00 H new ATOM 867 N ALA A 63 1.877 -0.961 4.353 1.00 0.00 N ATOM 868 CA ALA A 63 2.950 -0.209 4.982 1.00 0.00 C ATOM 869 C ALA A 63 4.295 -0.697 4.440 1.00 0.00 C ATOM 870 O ALA A 63 4.854 -1.697 4.887 1.00 0.00 O ATOM 871 CB ALA A 63 2.848 -0.348 6.502 1.00 0.00 C ATOM 0 H ALA A 63 1.104 -1.201 4.973 1.00 0.00 H new ATOM 0 HA ALA A 63 2.865 0.852 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.653 0.216 6.974 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.887 0.040 6.839 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.932 -1.399 6.778 1.00 0.00 H new ATOM 877 N PRO A 64 4.808 0.041 3.454 1.00 0.00 N ATOM 878 CA PRO A 64 6.067 -0.235 2.797 1.00 0.00 C ATOM 879 C PRO A 64 7.201 -0.147 3.809 1.00 0.00 C ATOM 880 O PRO A 64 7.949 -1.113 3.950 1.00 0.00 O ATOM 881 CB PRO A 64 6.200 0.849 1.731 1.00 0.00 C ATOM 882 CG PRO A 64 4.746 1.354 1.494 1.00 0.00 C ATOM 883 CD PRO A 64 4.177 1.223 2.905 1.00 0.00 C ATOM 0 HA PRO A 64 6.107 -1.233 2.360 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.850 1.657 2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.635 0.451 0.814 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.717 2.380 1.128 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.207 0.743 0.770 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.401 2.105 3.505 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.092 1.118 2.885 1.00 0.00 H new ATOM 891 N HIS A 65 7.308 0.989 4.483 1.00 0.00 N ATOM 892 CA HIS A 65 8.357 1.177 5.471 1.00 0.00 C ATOM 893 C HIS A 65 7.959 0.490 6.779 1.00 0.00 C ATOM 894 O HIS A 65 7.842 1.141 7.816 1.00 0.00 O ATOM 895 CB HIS A 65 8.670 2.663 5.654 1.00 0.00 C ATOM 896 CG HIS A 65 9.347 3.299 4.463 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.534 2.825 3.933 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.990 4.376 3.705 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.868 3.589 2.904 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.910 4.550 2.764 1.00 0.00 N ATOM 0 H HIS A 65 6.686 1.788 4.364 1.00 0.00 H new ATOM 0 HA HIS A 65 9.278 0.711 5.122 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.742 3.197 5.859 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.308 2.784 6.529 1.00 0.00 H new ATOM 0 HD1 HIS A 65 11.062 2.023 4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.109 4.984 3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.745 3.472 2.285 1.00 0.00 H new ATOM 908 N GLU A 66 7.762 -0.817 6.687 1.00 0.00 N ATOM 909 CA GLU A 66 7.380 -1.600 7.850 1.00 0.00 C ATOM 910 C GLU A 66 7.023 -3.029 7.434 1.00 0.00 C ATOM 911 O GLU A 66 7.629 -3.987 7.910 1.00 0.00 O ATOM 912 CB GLU A 66 6.219 -0.941 8.597 1.00 0.00 C ATOM 913 CG GLU A 66 6.566 -0.731 10.073 1.00 0.00 C ATOM 914 CD GLU A 66 5.452 0.029 10.795 1.00 0.00 C ATOM 915 OE1 GLU A 66 5.215 1.210 10.501 1.00 0.00 O ATOM 916 OE2 GLU A 66 4.820 -0.651 11.691 1.00 0.00 O ATOM 0 H GLU A 66 7.860 -1.353 5.825 1.00 0.00 H new ATOM 0 HA GLU A 66 8.230 -1.642 8.531 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.982 0.018 8.135 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.328 -1.564 8.514 1.00 0.00 H new ATOM 0 HG2 GLU A 66 6.724 -1.696 10.554 1.00 0.00 H new ATOM 0 HG3 GLU A 66 7.501 -0.177 10.155 1.00 0.00 H new ATOM 924 N ALA A 67 6.040 -3.126 6.550 1.00 0.00 N ATOM 925 CA ALA A 67 5.595 -4.421 6.065 1.00 0.00 C ATOM 926 C ALA A 67 6.677 -5.023 5.165 1.00 0.00 C ATOM 927 O ALA A 67 7.391 -4.295 4.476 1.00 0.00 O ATOM 928 CB ALA A 67 4.256 -4.263 5.342 1.00 0.00 C ATOM 0 H ALA A 67 5.540 -2.329 6.157 1.00 0.00 H new ATOM 0 HA ALA A 67 5.437 -5.109 6.896 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.922 -5.235 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.515 -3.860 6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.376 -3.582 4.500 1.00 0.00 H new ATOM 934 N LYS A 68 6.763 -6.344 5.200 1.00 0.00 N ATOM 935 CA LYS A 68 7.745 -7.051 4.396 1.00 0.00 C ATOM 936 C LYS A 68 7.023 -7.911 3.356 1.00 0.00 C ATOM 937 O LYS A 68 6.062 -8.607 3.681 1.00 0.00 O ATOM 938 CB LYS A 68 8.701 -7.842 5.291 1.00 0.00 C ATOM 939 CG LYS A 68 9.094 -7.029 6.526 1.00 0.00 C ATOM 940 CD LYS A 68 8.647 -7.732 7.810 1.00 0.00 C ATOM 941 CE LYS A 68 8.130 -6.722 8.836 1.00 0.00 C ATOM 942 NZ LYS A 68 8.341 -7.226 10.211 1.00 0.00 N ATOM 0 H LYS A 68 6.169 -6.944 5.773 1.00 0.00 H new ATOM 0 HA LYS A 68 8.369 -6.344 3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.228 -8.774 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.595 -8.110 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 68 10.174 -6.886 6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 68 8.642 -6.039 6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.864 -8.455 7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 68 9.482 -8.290 8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.644 -5.770 8.709 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.069 -6.536 8.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.985 -6.528 10.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.830 -8.124 10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.357 -7.381 10.372 1.00 0.00 H new ATOM 955 N VAL A 69 7.514 -7.835 2.128 1.00 0.00 N ATOM 956 CA VAL A 69 6.927 -8.598 1.039 1.00 0.00 C ATOM 957 C VAL A 69 6.461 -9.956 1.567 1.00 0.00 C ATOM 958 O VAL A 69 7.208 -10.649 2.256 1.00 0.00 O ATOM 959 CB VAL A 69 7.926 -8.716 -0.114 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.676 -9.988 -0.927 1.00 0.00 C ATOM 961 CG2 VAL A 69 7.880 -7.476 -1.008 1.00 0.00 C ATOM 0 H VAL A 69 8.311 -7.257 1.863 1.00 0.00 H new ATOM 0 HA VAL A 69 6.051 -8.085 0.642 1.00 0.00 H new ATOM 0 HB VAL A 69 8.926 -8.783 0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.399 -10.048 -1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 69 7.783 -10.860 -0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.667 -9.964 -1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.599 -7.586 -1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.879 -7.364 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.129 -6.593 -0.419 1.00 0.00 H new ATOM 971 N GLY A 70 5.227 -10.296 1.225 1.00 0.00 N ATOM 972 CA GLY A 70 4.652 -11.559 1.656 1.00 0.00 C ATOM 973 C GLY A 70 4.047 -11.437 3.056 1.00 0.00 C ATOM 974 O GLY A 70 4.141 -12.363 3.860 1.00 0.00 O ATOM 0 H GLY A 70 4.609 -9.719 0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.883 -11.872 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.421 -12.332 1.654 1.00 0.00 H new ATOM 978 N GLU A 71 3.438 -10.286 3.304 1.00 0.00 N ATOM 979 CA GLU A 71 2.818 -10.031 4.593 1.00 0.00 C ATOM 980 C GLU A 71 1.404 -9.479 4.401 1.00 0.00 C ATOM 981 O GLU A 71 1.227 -8.284 4.166 1.00 0.00 O ATOM 982 CB GLU A 71 3.670 -9.076 5.432 1.00 0.00 C ATOM 983 CG GLU A 71 4.809 -9.825 6.127 1.00 0.00 C ATOM 984 CD GLU A 71 4.773 -9.597 7.640 1.00 0.00 C ATOM 985 OE1 GLU A 71 5.229 -8.548 8.119 1.00 0.00 O ATOM 986 OE2 GLU A 71 4.247 -10.556 8.323 1.00 0.00 O ATOM 0 H GLU A 71 3.361 -9.520 2.634 1.00 0.00 H new ATOM 0 HA GLU A 71 2.749 -10.974 5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.081 -8.293 4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 71 3.045 -8.585 6.177 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.731 -10.891 5.914 1.00 0.00 H new ATOM 0 HG3 GLU A 71 5.766 -9.490 5.728 1.00 0.00 H new ATOM 994 N LYS A 72 0.434 -10.374 4.509 1.00 0.00 N ATOM 995 CA LYS A 72 -0.959 -9.992 4.351 1.00 0.00 C ATOM 996 C LYS A 72 -1.402 -9.180 5.570 1.00 0.00 C ATOM 997 O LYS A 72 -1.456 -9.670 6.696 1.00 0.00 O ATOM 998 CB LYS A 72 -1.826 -11.224 4.084 1.00 0.00 C ATOM 999 CG LYS A 72 -2.031 -12.038 5.363 1.00 0.00 C ATOM 1000 CD LYS A 72 -2.411 -13.484 5.038 1.00 0.00 C ATOM 1001 CE LYS A 72 -2.496 -14.328 6.311 1.00 0.00 C ATOM 1002 NZ LYS A 72 -2.707 -15.754 5.975 1.00 0.00 N ATOM 0 H LYS A 72 0.585 -11.364 4.704 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.081 -9.350 3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -2.793 -10.914 3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -1.355 -11.847 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.118 -12.023 5.958 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -2.813 -11.580 5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -3.370 -13.504 4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -1.673 -13.914 4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -1.579 -14.217 6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -3.314 -13.971 6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.762 -16.312 6.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -3.594 -15.857 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -1.913 -16.095 5.396 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.723 -7.910 5.316 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.168 -6.965 6.317 1.00 0.00 C ATOM 1017 C PRO A 73 -3.270 -7.594 7.158 1.00 0.00 C ATOM 1018 O PRO A 73 -3.925 -8.519 6.682 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.699 -5.773 5.522 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.847 -5.805 4.257 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.671 -7.301 4.004 1.00 0.00 C ATOM 0 HA PRO A 73 -1.374 -6.668 7.002 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.761 -5.877 5.298 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.579 -4.837 6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.343 -5.310 3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.890 -5.304 4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -2.459 -7.688 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.722 -7.509 3.509 1.00 0.00 H new ATOM 1029 N THR A 74 -3.451 -7.092 8.371 1.00 0.00 N ATOM 1030 CA THR A 74 -4.475 -7.622 9.255 1.00 0.00 C ATOM 1031 C THR A 74 -5.658 -6.655 9.341 1.00 0.00 C ATOM 1032 O THR A 74 -5.473 -5.464 9.590 1.00 0.00 O ATOM 1033 CB THR A 74 -3.827 -7.911 10.610 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.191 -6.685 10.960 1.00 0.00 O ATOM 1035 CG2 THR A 74 -2.674 -8.912 10.506 1.00 0.00 C ATOM 0 H THR A 74 -2.906 -6.324 8.762 1.00 0.00 H new ATOM 0 HA THR A 74 -4.886 -8.555 8.870 1.00 0.00 H new ATOM 0 HB THR A 74 -4.581 -8.295 11.298 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.767 -6.181 11.572 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.249 -9.082 11.495 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.046 -9.855 10.104 1.00 0.00 H new ATOM 0 HG23 THR A 74 -1.905 -8.514 9.844 1.00 0.00 H new ATOM 1043 N CYS A 75 -6.845 -7.203 9.131 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.058 -6.403 9.182 1.00 0.00 C ATOM 1045 C CYS A 75 -8.240 -5.898 10.615 1.00 0.00 C ATOM 1046 O CYS A 75 -8.566 -4.731 10.829 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.276 -7.191 8.695 1.00 0.00 C ATOM 1048 SG CYS A 75 -8.999 -8.169 7.174 1.00 0.00 S ATOM 0 H CYS A 75 -6.994 -8.191 8.925 1.00 0.00 H new ATOM 0 HA CYS A 75 -7.965 -5.552 8.507 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.597 -7.864 9.490 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.095 -6.494 8.518 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.022 -6.801 11.559 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.158 -6.462 12.965 1.00 0.00 C ATOM 1055 C ASP A 76 -7.581 -5.066 13.207 1.00 0.00 C ATOM 1056 O ASP A 76 -8.029 -4.351 14.101 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.392 -7.450 13.847 1.00 0.00 C ATOM 1058 CG ASP A 76 -8.203 -8.657 14.322 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -9.300 -8.510 14.879 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -7.656 -9.804 14.096 1.00 0.00 O ATOM 0 H ASP A 76 -7.752 -7.768 11.378 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.217 -6.498 13.219 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -6.524 -7.809 13.294 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.016 -6.918 14.721 1.00 0.00 H new ATOM 1066 N THR A 77 -6.594 -4.720 12.393 1.00 0.00 N ATOM 1067 CA THR A 77 -5.950 -3.422 12.507 1.00 0.00 C ATOM 1068 C THR A 77 -6.993 -2.304 12.460 1.00 0.00 C ATOM 1069 O THR A 77 -6.919 -1.348 13.231 1.00 0.00 O ATOM 1070 CB THR A 77 -4.897 -3.318 11.403 1.00 0.00 C ATOM 1071 OG1 THR A 77 -4.239 -4.582 11.431 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.791 -2.315 11.740 1.00 0.00 C ATOM 0 H THR A 77 -6.225 -5.316 11.652 1.00 0.00 H new ATOM 0 HA THR A 77 -5.446 -3.313 13.467 1.00 0.00 H new ATOM 0 HB THR A 77 -5.378 -3.027 10.469 1.00 0.00 H new ATOM 0 HG1 THR A 77 -4.118 -4.908 10.515 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.070 -2.280 10.923 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.227 -1.326 11.881 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.287 -2.623 12.656 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.940 -2.460 11.546 1.00 0.00 N ATOM 1081 CA CYS A 78 -8.996 -1.475 11.387 1.00 0.00 C ATOM 1082 C CYS A 78 -10.328 -2.138 11.742 1.00 0.00 C ATOM 1083 O CYS A 78 -11.104 -1.599 12.530 1.00 0.00 O ATOM 1084 CB CYS A 78 -9.011 -0.883 9.976 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.703 0.387 9.816 1.00 0.00 S ATOM 0 H CYS A 78 -7.998 -3.254 10.908 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.818 -0.636 12.059 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.855 -1.672 9.240 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.986 -0.441 9.768 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.554 -3.298 11.143 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.779 -4.041 11.386 1.00 0.00 C ATOM 1092 C HIS A 79 -11.534 -5.096 12.466 1.00 0.00 C ATOM 1093 O HIS A 79 -11.139 -6.220 12.163 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.319 -4.638 10.085 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.382 -3.658 8.938 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.013 -2.430 9.036 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.887 -3.737 7.670 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.897 -1.806 7.872 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.199 -2.618 7.027 1.00 0.00 N ATOM 0 H HIS A 79 -9.909 -3.742 10.489 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.551 -3.366 11.756 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.690 -5.480 9.796 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.318 -5.034 10.266 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -13.487 -2.067 9.863 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.335 -4.569 7.258 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.287 -0.827 7.635 1.00 0.00 H new ATOM 1107 N ASP A 80 -11.778 -4.695 13.705 1.00 0.00 N ATOM 1108 CA ASP A 80 -11.589 -5.592 14.833 1.00 0.00 C ATOM 1109 C ASP A 80 -12.910 -6.300 15.142 1.00 0.00 C ATOM 1110 O ASP A 80 -13.207 -6.589 16.301 1.00 0.00 O ATOM 1111 CB ASP A 80 -11.161 -4.822 16.083 1.00 0.00 C ATOM 1112 CG ASP A 80 -12.149 -3.753 16.555 1.00 0.00 C ATOM 1113 OD1 ASP A 80 -13.311 -3.723 16.123 1.00 0.00 O ATOM 1114 OD2 ASP A 80 -11.676 -2.914 17.413 1.00 0.00 O ATOM 0 H ASP A 80 -12.105 -3.761 13.953 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.812 -6.309 14.568 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -11.004 -5.534 16.894 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -10.200 -4.346 15.887 1.00 0.00 H new ATOM 1120 N ASP A 81 -13.667 -6.561 14.087 1.00 0.00 N ATOM 1121 CA ASP A 81 -14.948 -7.229 14.231 1.00 0.00 C ATOM 1122 C ASP A 81 -14.817 -8.680 13.764 1.00 0.00 C ATOM 1123 O ASP A 81 -15.819 -9.345 13.502 1.00 0.00 O ATOM 1124 CB ASP A 81 -16.022 -6.553 13.377 1.00 0.00 C ATOM 1125 CG ASP A 81 -15.852 -6.728 11.866 1.00 0.00 C ATOM 1126 OD1 ASP A 81 -15.238 -5.888 11.191 1.00 0.00 O ATOM 1127 OD2 ASP A 81 -16.389 -7.794 11.377 1.00 0.00 O ATOM 0 H ASP A 81 -13.417 -6.321 13.128 1.00 0.00 H new ATOM 0 HA ASP A 81 -15.238 -7.178 15.281 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -16.996 -6.948 13.666 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -16.029 -5.487 13.606 1.00 0.00 H new ATOM 1133 N GLY A 82 -13.574 -9.129 13.674 1.00 0.00 N ATOM 1134 CA GLY A 82 -13.299 -10.489 13.242 1.00 0.00 C ATOM 1135 C GLY A 82 -13.009 -10.540 11.741 1.00 0.00 C ATOM 1136 O GLY A 82 -12.540 -11.556 11.230 1.00 0.00 O ATOM 0 H GLY A 82 -12.746 -8.575 13.893 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -12.446 -10.884 13.794 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -14.152 -11.127 13.473 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.300 -9.432 11.076 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.076 -9.337 9.644 1.00 0.00 C ATOM 1142 C ARG A 83 -11.834 -10.137 9.246 1.00 0.00 C ATOM 1143 O ARG A 83 -10.766 -9.963 9.831 1.00 0.00 O ATOM 1144 CB ARG A 83 -12.898 -7.881 9.209 1.00 0.00 C ATOM 1145 CG ARG A 83 -13.918 -7.501 8.134 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.336 -7.879 8.567 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.189 -6.670 8.617 1.00 0.00 N ATOM 1148 CZ ARG A 83 -16.771 -6.109 7.535 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.595 -6.643 6.308 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.513 -5.029 7.696 1.00 0.00 N ATOM 0 H ARG A 83 -13.689 -8.592 11.503 1.00 0.00 H new ATOM 0 HA ARG A 83 -13.953 -9.749 9.144 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.011 -7.224 10.071 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.888 -7.733 8.826 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -13.866 -6.430 7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.672 -8.006 7.200 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.757 -8.603 7.869 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.311 -8.357 9.546 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.347 -6.233 9.525 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -16.019 -7.477 6.192 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.038 -6.213 5.496 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -17.639 -4.631 8.627 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -17.960 -4.592 6.890 1.00 0.00 H new ATOM 1160 N THR A 84 -12.016 -10.997 8.255 1.00 0.00 N ATOM 1161 CA THR A 84 -10.923 -11.825 7.773 1.00 0.00 C ATOM 1162 C THR A 84 -10.646 -11.535 6.296 1.00 0.00 C ATOM 1163 O THR A 84 -11.522 -11.052 5.580 1.00 0.00 O ATOM 1164 CB THR A 84 -11.280 -13.287 8.049 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.641 -13.395 7.641 1.00 0.00 O ATOM 1166 CG2 THR A 84 -11.311 -13.610 9.544 1.00 0.00 C ATOM 0 H THR A 84 -12.903 -11.139 7.773 1.00 0.00 H new ATOM 0 HA THR A 84 -9.994 -11.598 8.296 1.00 0.00 H new ATOM 0 HB THR A 84 -10.559 -13.937 7.553 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.954 -14.313 7.784 1.00 0.00 H new ATOM 0 HG21 THR A 84 -11.569 -14.660 9.684 1.00 0.00 H new ATOM 0 HG22 THR A 84 -10.330 -13.416 9.978 1.00 0.00 H new ATOM 0 HG23 THR A 84 -12.056 -12.984 10.036 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.425 -11.842 5.885 1.00 0.00 N ATOM 1175 CA ALA A 85 -9.021 -11.621 4.507 1.00 0.00 C ATOM 1176 C ALA A 85 -9.729 -12.634 3.604 1.00 0.00 C ATOM 1177 O ALA A 85 -10.095 -13.719 4.051 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.498 -11.709 4.400 1.00 0.00 C ATOM 0 H ALA A 85 -8.702 -12.242 6.482 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.313 -10.624 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.196 -11.543 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -7.044 -10.950 5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -7.167 -12.697 4.721 1.00 0.00 H new ATOM 1184 N LYS A 86 -9.901 -12.242 2.350 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.558 -13.102 1.380 1.00 0.00 C ATOM 1186 C LYS A 86 -9.562 -13.479 0.282 1.00 0.00 C ATOM 1187 O LYS A 86 -9.922 -14.150 -0.684 1.00 0.00 O ATOM 1188 CB LYS A 86 -11.833 -12.439 0.854 1.00 0.00 C ATOM 1189 CG LYS A 86 -12.914 -13.482 0.565 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.903 -12.971 -0.483 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.762 -11.837 0.080 1.00 0.00 C ATOM 1192 NZ LYS A 86 -16.188 -12.053 -0.250 1.00 0.00 N ATOM 0 H LYS A 86 -9.597 -11.340 1.983 1.00 0.00 H new ATOM 0 HA LYS A 86 -10.880 -14.031 1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -12.202 -11.721 1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -11.609 -11.881 -0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -12.450 -14.404 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -13.446 -13.724 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -13.360 -12.619 -1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -14.544 -13.789 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -14.637 -11.781 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.429 -10.883 -0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -16.756 -11.274 0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -16.305 -12.083 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -16.507 -12.954 0.161 1.00 0.00 H new TER 1205 LYS A 86 HETATM 1206 FE HEM A 218 9.877 5.857 1.412 1.00 0.00 FE HETATM 1207 CHA HEM A 218 7.933 7.828 3.619 1.00 0.00 C HETATM 1208 CHB HEM A 218 12.709 7.232 2.876 1.00 0.00 C HETATM 1209 CHC HEM A 218 11.789 4.075 -0.717 1.00 0.00 C HETATM 1210 CHD HEM A 218 6.971 4.749 -0.030 1.00 0.00 C HETATM 1211 NA HEM A 218 10.233 7.290 2.908 1.00 0.00 N HETATM 1212 C1A HEM A 218 9.316 7.899 3.747 1.00 0.00 C HETATM 1213 C2A HEM A 218 9.998 8.630 4.788 1.00 0.00 C HETATM 1214 C3A HEM A 218 11.323 8.466 4.585 1.00 0.00 C HETATM 1215 C4A HEM A 218 11.474 7.633 3.416 1.00 0.00 C HETATM 1216 CMA HEM A 218 12.458 9.024 5.394 1.00 0.00 C HETATM 1217 CAA HEM A 218 9.320 9.412 5.875 1.00 0.00 C HETATM 1218 CBA HEM A 218 10.230 9.763 7.048 1.00 0.00 C HETATM 1219 CGA HEM A 218 9.454 10.463 8.154 1.00 0.00 C HETATM 1220 O1A HEM A 218 8.613 9.780 8.777 1.00 0.00 O HETATM 1221 O2A HEM A 218 9.716 11.669 8.356 1.00 0.00 O HETATM 1222 NB HEM A 218 11.836 5.751 1.107 1.00 0.00 N HETATM 1223 C1B HEM A 218 12.860 6.279 1.873 1.00 0.00 C HETATM 1224 C2B HEM A 218 14.125 5.701 1.487 1.00 0.00 C HETATM 1225 C3B HEM A 218 13.873 4.825 0.491 1.00 0.00 C HETATM 1226 C4B HEM A 218 12.450 4.853 0.251 1.00 0.00 C HETATM 1227 CMB HEM A 218 15.450 6.041 2.106 1.00 0.00 C HETATM 1228 CAB HEM A 218 14.853 3.966 -0.254 1.00 0.00 C HETATM 1229 CBB HEM A 218 15.581 2.951 0.624 1.00 0.00 C HETATM 1230 NC HEM A 218 9.443 4.584 -0.002 1.00 0.00 N HETATM 1231 C1C HEM A 218 10.357 3.995 -0.858 1.00 0.00 C HETATM 1232 C2C HEM A 218 9.675 3.369 -1.966 1.00 0.00 C HETATM 1233 C3C HEM A 218 8.353 3.576 -1.786 1.00 0.00 C HETATM 1234 C4C HEM A 218 8.204 4.332 -0.565 1.00 0.00 C HETATM 1235 CMC HEM A 218 10.351 2.635 -3.087 1.00 0.00 C HETATM 1236 CAC HEM A 218 7.220 3.126 -2.661 1.00 0.00 C HETATM 1237 CBC HEM A 218 7.271 1.647 -3.031 1.00 0.00 C HETATM 1238 ND HEM A 218 7.866 6.204 1.750 1.00 0.00 N HETATM 1239 C1D HEM A 218 6.831 5.669 1.004 1.00 0.00 C HETATM 1240 C2D HEM A 218 5.565 6.201 1.450 1.00 0.00 C HETATM 1241 C3D HEM A 218 5.828 7.055 2.462 1.00 0.00 C HETATM 1242 C4D HEM A 218 7.259 7.060 2.652 1.00 0.00 C HETATM 1243 CMD HEM A 218 4.229 5.843 0.867 1.00 0.00 C HETATM 1244 CAD HEM A 218 4.852 7.866 3.264 1.00 0.00 C HETATM 1245 CBD HEM A 218 3.589 8.252 2.499 1.00 0.00 C HETATM 1246 CGD HEM A 218 2.394 7.434 2.967 1.00 0.00 C HETATM 1247 O1D HEM A 218 2.300 7.218 4.194 1.00 0.00 O HETATM 1248 O2D HEM A 218 1.597 7.040 2.088 1.00 0.00 O HETATM 0 HMA1 HEM A 218 12.157 9.973 5.837 1.00 0.00 H new HETATM 0 HMA2 HEM A 218 13.322 9.183 4.748 1.00 0.00 H new HETATM 0 HMA3 HEM A 218 12.721 8.322 6.185 1.00 0.00 H new HETATM 0 HMB1 HEM A 218 15.434 7.073 2.457 1.00 0.00 H new HETATM 0 HMB2 HEM A 218 16.239 5.922 1.364 1.00 0.00 H new HETATM 0 HMB3 HEM A 218 15.640 5.375 2.947 1.00 0.00 H new HETATM 0 HMC1 HEM A 218 11.340 3.061 -3.257 1.00 0.00 H new HETATM 0 HMC2 HEM A 218 9.755 2.728 -3.995 1.00 0.00 H new HETATM 0 HMC3 HEM A 218 10.450 1.582 -2.825 1.00 0.00 H new HETATM 0 HMD1 HEM A 218 3.463 5.919 1.639 1.00 0.00 H new HETATM 0 HMD2 HEM A 218 4.260 4.822 0.486 1.00 0.00 H new HETATM 0 HMD3 HEM A 218 3.992 6.528 0.053 1.00 0.00 H new HETATM 0 HBB1 HEM A 218 16.315 2.277 0.183 1.00 0.00 H new HETATM 0 HBB2 HEM A 218 15.367 2.901 1.692 1.00 0.00 H new HETATM 0 HBC1 HEM A 218 6.495 1.216 -3.664 1.00 0.00 H new HETATM 0 HBC2 HEM A 218 8.084 1.021 -2.663 1.00 0.00 H new HETATM 0 HBA1 HEM A 218 11.040 10.407 6.704 1.00 0.00 H new HETATM 0 HBA2 HEM A 218 10.689 8.856 7.440 1.00 0.00 H new HETATM 0 HAA1 HEM A 218 8.471 8.838 6.246 1.00 0.00 H new HETATM 0 HAA2 HEM A 218 8.920 10.333 5.450 1.00 0.00 H new HETATM 0 HBD1 HEM A 218 3.745 8.096 1.431 1.00 0.00 H new HETATM 0 HBD2 HEM A 218 3.385 9.313 2.640 1.00 0.00 H new HETATM 0 HAD1 HEM A 218 5.347 8.774 3.609 1.00 0.00 H new HETATM 0 HAD2 HEM A 218 4.568 7.300 4.151 1.00 0.00 H new HETATM 0 HHA HEM A 218 7.335 8.403 4.310 1.00 0.00 H new HETATM 0 HHB HEM A 218 13.603 7.696 3.267 1.00 0.00 H new HETATM 0 HHC HEM A 218 12.395 3.499 -1.400 1.00 0.00 H new HETATM 0 HHD HEM A 218 6.071 4.325 -0.451 1.00 0.00 H new HETATM 0 HAB HEM A 218 15.029 4.059 -1.326 1.00 0.00 H new HETATM 0 HAC HEM A 218 6.431 3.796 -3.002 1.00 0.00 H new HETATM 1249 FE HEM A 238 4.297 -2.200 -6.768 1.00 0.00 FE HETATM 1250 CHA HEM A 238 4.495 -5.738 -6.533 1.00 0.00 C HETATM 1251 CHB HEM A 238 2.612 -2.303 -3.639 1.00 0.00 C HETATM 1252 CHC HEM A 238 4.084 1.164 -6.726 1.00 0.00 C HETATM 1253 CHD HEM A 238 5.987 -2.302 -9.646 1.00 0.00 C HETATM 1254 NA HEM A 238 3.682 -3.724 -5.363 1.00 0.00 N HETATM 1255 C1A HEM A 238 3.859 -5.092 -5.478 1.00 0.00 C HETATM 1256 C2A HEM A 238 3.284 -5.769 -4.340 1.00 0.00 C HETATM 1257 C3A HEM A 238 2.761 -4.820 -3.536 1.00 0.00 C HETATM 1258 C4A HEM A 238 3.007 -3.545 -4.168 1.00 0.00 C HETATM 1259 CMA HEM A 238 2.051 -5.006 -2.226 1.00 0.00 C HETATM 1260 CAA HEM A 238 3.291 -7.256 -4.132 1.00 0.00 C HETATM 1261 CBA HEM A 238 2.987 -7.683 -2.699 1.00 0.00 C HETATM 1262 CGA HEM A 238 3.100 -9.193 -2.541 1.00 0.00 C HETATM 1263 O1A HEM A 238 2.186 -9.885 -3.038 1.00 0.00 O HETATM 1264 O2A HEM A 238 4.099 -9.626 -1.927 1.00 0.00 O HETATM 1265 NB HEM A 238 3.427 -0.869 -5.474 1.00 0.00 N HETATM 1266 C1B HEM A 238 2.935 -1.070 -4.196 1.00 0.00 C HETATM 1267 C2B HEM A 238 2.801 0.192 -3.507 1.00 0.00 C HETATM 1268 C3B HEM A 238 3.208 1.155 -4.360 1.00 0.00 C HETATM 1269 C4B HEM A 238 3.599 0.499 -5.585 1.00 0.00 C HETATM 1270 CMB HEM A 238 2.297 0.354 -2.102 1.00 0.00 C HETATM 1271 CAB HEM A 238 3.262 2.636 -4.123 1.00 0.00 C HETATM 1272 CBB HEM A 238 3.752 3.026 -2.731 1.00 0.00 C HETATM 1273 NC HEM A 238 4.893 -0.863 -7.952 1.00 0.00 N HETATM 1274 C1C HEM A 238 4.583 0.485 -7.921 1.00 0.00 C HETATM 1275 C2C HEM A 238 5.006 1.125 -9.144 1.00 0.00 C HETATM 1276 C3C HEM A 238 5.570 0.172 -9.916 1.00 0.00 C HETATM 1277 C4C HEM A 238 5.502 -1.067 -9.178 1.00 0.00 C HETATM 1278 CMC HEM A 238 4.831 2.583 -9.456 1.00 0.00 C HETATM 1279 CAC HEM A 238 6.166 0.325 -11.285 1.00 0.00 C HETATM 1280 CBC HEM A 238 7.072 1.544 -11.435 1.00 0.00 C HETATM 1281 ND HEM A 238 5.103 -3.715 -7.827 1.00 0.00 N HETATM 1282 C1D HEM A 238 5.716 -3.531 -9.055 1.00 0.00 C HETATM 1283 C2D HEM A 238 6.041 -4.807 -9.648 1.00 0.00 C HETATM 1284 C3D HEM A 238 5.628 -5.762 -8.788 1.00 0.00 C HETATM 1285 C4D HEM A 238 5.044 -5.087 -7.653 1.00 0.00 C HETATM 1286 CMD HEM A 238 6.712 -4.989 -10.978 1.00 0.00 C HETATM 1287 CAD HEM A 238 5.736 -7.251 -8.939 1.00 0.00 C HETATM 1288 CBD HEM A 238 4.416 -7.938 -9.278 1.00 0.00 C HETATM 1289 CGD HEM A 238 3.576 -7.079 -10.213 1.00 0.00 C HETATM 1290 O1D HEM A 238 4.158 -6.580 -11.201 1.00 0.00 O HETATM 1291 O2D HEM A 238 2.369 -6.938 -9.924 1.00 0.00 O HETATM 0 HMA1 HEM A 238 2.219 -4.134 -1.594 1.00 0.00 H new HETATM 0 HMA2 HEM A 238 2.436 -5.895 -1.727 1.00 0.00 H new HETATM 0 HMA3 HEM A 238 0.982 -5.124 -2.405 1.00 0.00 H new HETATM 0 HMB1 HEM A 238 1.587 -0.442 -1.876 1.00 0.00 H new HETATM 0 HMB2 HEM A 238 1.802 1.320 -2.002 1.00 0.00 H new HETATM 0 HMB3 HEM A 238 3.135 0.302 -1.407 1.00 0.00 H new HETATM 0 HMC1 HEM A 238 5.637 2.914 -10.111 1.00 0.00 H new HETATM 0 HMC2 HEM A 238 4.856 3.159 -8.531 1.00 0.00 H new HETATM 0 HMC3 HEM A 238 3.873 2.736 -9.953 1.00 0.00 H new HETATM 0 HMD1 HEM A 238 7.301 -5.906 -10.966 1.00 0.00 H new HETATM 0 HMD2 HEM A 238 7.367 -4.140 -11.174 1.00 0.00 H new HETATM 0 HMD3 HEM A 238 5.956 -5.053 -11.761 1.00 0.00 H new HETATM 0 HBB1 HEM A 238 3.829 4.078 -2.455 1.00 0.00 H new HETATM 0 HBB2 HEM A 238 4.025 2.253 -2.013 1.00 0.00 H new HETATM 0 HBC1 HEM A 238 7.556 1.749 -12.390 1.00 0.00 H new HETATM 0 HBC2 HEM A 238 7.235 2.210 -10.587 1.00 0.00 H new HETATM 0 HBA1 HEM A 238 1.983 -7.360 -2.425 1.00 0.00 H new HETATM 0 HBA2 HEM A 238 3.678 -7.190 -2.015 1.00 0.00 H new HETATM 0 HAA1 HEM A 238 4.267 -7.648 -4.418 1.00 0.00 H new HETATM 0 HAA2 HEM A 238 2.558 -7.709 -4.799 1.00 0.00 H new HETATM 0 HBD1 HEM A 238 3.859 -8.135 -8.362 1.00 0.00 H new HETATM 0 HBD2 HEM A 238 4.614 -8.903 -9.745 1.00 0.00 H new HETATM 0 HAD1 HEM A 238 6.126 -7.673 -8.012 1.00 0.00 H new HETATM 0 HAD2 HEM A 238 6.462 -7.475 -9.721 1.00 0.00 H new HETATM 0 HHA HEM A 238 4.573 -6.814 -6.489 1.00 0.00 H new HETATM 0 HHB HEM A 238 2.017 -2.307 -2.738 1.00 0.00 H new HETATM 0 HHC HEM A 238 4.088 2.244 -6.719 1.00 0.00 H new HETATM 0 HHD HEM A 238 6.614 -2.295 -10.526 1.00 0.00 H new HETATM 0 HAB HEM A 238 2.977 3.368 -4.878 1.00 0.00 H new HETATM 0 HAC HEM A 238 5.969 -0.372 -12.099 1.00 0.00 H new HETATM 1292 FE HEM A 261 -3.416 -4.515 -1.587 1.00 0.00 FE HETATM 1293 CHA HEM A 261 -2.883 -7.906 -1.687 1.00 0.00 C HETATM 1294 CHB HEM A 261 -1.842 -4.029 -4.446 1.00 0.00 C HETATM 1295 CHC HEM A 261 -4.353 -1.181 -1.395 1.00 0.00 C HETATM 1296 CHD HEM A 261 -5.061 -5.015 1.572 1.00 0.00 C HETATM 1297 NA HEM A 261 -2.580 -5.723 -2.795 1.00 0.00 N HETATM 1298 C1A HEM A 261 -2.389 -7.090 -2.700 1.00 0.00 C HETATM 1299 C2A HEM A 261 -1.595 -7.564 -3.809 1.00 0.00 C HETATM 1300 C3A HEM A 261 -1.305 -6.491 -4.576 1.00 0.00 C HETATM 1301 C4A HEM A 261 -1.916 -5.343 -3.949 1.00 0.00 C HETATM 1302 CMA HEM A 261 -0.504 -6.452 -5.845 1.00 0.00 C HETATM 1303 CAA HEM A 261 -1.192 -8.993 -4.028 1.00 0.00 C HETATM 1304 CBA HEM A 261 -2.363 -9.934 -4.298 1.00 0.00 C HETATM 1305 CGA HEM A 261 -2.658 -10.027 -5.788 1.00 0.00 C HETATM 1306 O1A HEM A 261 -2.344 -11.091 -6.364 1.00 0.00 O HETATM 1307 O2A HEM A 261 -3.192 -9.032 -6.325 1.00 0.00 O HETATM 1308 NB HEM A 261 -3.170 -2.943 -2.673 1.00 0.00 N HETATM 1309 C1B HEM A 261 -2.454 -2.928 -3.857 1.00 0.00 C HETATM 1310 C2B HEM A 261 -2.427 -1.593 -4.409 1.00 0.00 C HETATM 1311 C3B HEM A 261 -3.123 -0.801 -3.565 1.00 0.00 C HETATM 1312 C4B HEM A 261 -3.587 -1.637 -2.483 1.00 0.00 C HETATM 1313 CMB HEM A 261 -1.741 -1.206 -5.686 1.00 0.00 C HETATM 1314 CAB HEM A 261 -3.388 0.671 -3.688 1.00 0.00 C HETATM 1315 CBB HEM A 261 -4.038 1.077 -5.008 1.00 0.00 C HETATM 1316 NC HEM A 261 -4.578 -3.359 -0.206 1.00 0.00 N HETATM 1317 C1C HEM A 261 -4.758 -1.989 -0.291 1.00 0.00 C HETATM 1318 C2C HEM A 261 -5.346 -1.485 0.928 1.00 0.00 C HETATM 1319 C3C HEM A 261 -5.524 -2.540 1.750 1.00 0.00 C HETATM 1320 C4C HEM A 261 -5.047 -3.709 1.048 1.00 0.00 C HETATM 1321 CMC HEM A 261 -5.681 -0.045 1.187 1.00 0.00 C HETATM 1322 CAC HEM A 261 -6.101 -2.546 3.135 1.00 0.00 C HETATM 1323 CBC HEM A 261 -7.430 -1.805 3.257 1.00 0.00 C HETATM 1324 ND HEM A 261 -3.907 -6.122 -0.307 1.00 0.00 N HETATM 1325 C1D HEM A 261 -4.531 -6.128 0.928 1.00 0.00 C HETATM 1326 C2D HEM A 261 -4.560 -7.468 1.468 1.00 0.00 C HETATM 1327 C3D HEM A 261 -3.957 -8.271 0.567 1.00 0.00 C HETATM 1328 C4D HEM A 261 -3.549 -7.438 -0.539 1.00 0.00 C HETATM 1329 CMD HEM A 261 -5.159 -7.848 2.791 1.00 0.00 C HETATM 1330 CAD HEM A 261 -3.731 -9.753 0.656 1.00 0.00 C HETATM 1331 CBD HEM A 261 -4.966 -10.545 1.074 1.00 0.00 C HETATM 1332 CGD HEM A 261 -6.032 -10.511 -0.011 1.00 0.00 C HETATM 1333 O1D HEM A 261 -5.793 -11.145 -1.062 1.00 0.00 O HETATM 1334 O2D HEM A 261 -7.067 -9.853 0.230 1.00 0.00 O HETATM 0 HMA1 HEM A 261 -0.866 -5.643 -6.479 1.00 0.00 H new HETATM 0 HMA2 HEM A 261 -0.610 -7.400 -6.372 1.00 0.00 H new HETATM 0 HMA3 HEM A 261 0.547 -6.285 -5.607 1.00 0.00 H new HETATM 0 HMB1 HEM A 261 -2.269 -0.369 -6.144 1.00 0.00 H new HETATM 0 HMB2 HEM A 261 -1.742 -2.054 -6.371 1.00 0.00 H new HETATM 0 HMB3 HEM A 261 -0.713 -0.913 -5.473 1.00 0.00 H new HETATM 0 HMC1 HEM A 261 -4.990 0.594 0.637 1.00 0.00 H new HETATM 0 HMC2 HEM A 261 -5.596 0.162 2.254 1.00 0.00 H new HETATM 0 HMC3 HEM A 261 -6.701 0.156 0.858 1.00 0.00 H new HETATM 0 HMD1 HEM A 261 -5.077 -7.009 3.482 1.00 0.00 H new HETATM 0 HMD2 HEM A 261 -4.626 -8.707 3.199 1.00 0.00 H new HETATM 0 HMD3 HEM A 261 -6.209 -8.105 2.654 1.00 0.00 H new HETATM 0 HBB1 HEM A 261 -4.273 2.124 -5.200 1.00 0.00 H new HETATM 0 HBB2 HEM A 261 -4.267 0.320 -5.758 1.00 0.00 H new HETATM 0 HBC1 HEM A 261 -7.936 -1.749 4.221 1.00 0.00 H new HETATM 0 HBC2 HEM A 261 -7.873 -1.332 2.380 1.00 0.00 H new HETATM 0 HBA1 HEM A 261 -3.248 -9.579 -3.770 1.00 0.00 H new HETATM 0 HBA2 HEM A 261 -2.135 -10.925 -3.907 1.00 0.00 H new HETATM 0 HAA1 HEM A 261 -0.651 -9.346 -3.150 1.00 0.00 H new HETATM 0 HAA2 HEM A 261 -0.500 -9.040 -4.869 1.00 0.00 H new HETATM 0 HBD1 HEM A 261 -5.370 -10.133 1.998 1.00 0.00 H new HETATM 0 HBD2 HEM A 261 -4.686 -11.578 1.281 1.00 0.00 H new HETATM 0 HAD1 HEM A 261 -2.930 -9.946 1.369 1.00 0.00 H new HETATM 0 HAD2 HEM A 261 -3.389 -10.117 -0.313 1.00 0.00 H new HETATM 0 HHA HEM A 261 -2.746 -8.972 -1.789 1.00 0.00 H new HETATM 0 HHB HEM A 261 -1.270 -3.864 -5.347 1.00 0.00 H new HETATM 0 HHC HEM A 261 -4.656 -0.145 -1.395 1.00 0.00 H new HETATM 0 HHD HEM A 261 -5.515 -5.163 2.541 1.00 0.00 H new HETATM 0 HAB HEM A 261 -3.139 1.386 -2.904 1.00 0.00 H new HETATM 0 HAC HEM A 261 -5.615 -3.036 3.979 1.00 0.00 H new HETATM 1335 FE HEM A 278 -11.597 -2.154 5.301 1.00 0.00 FE HETATM 1336 CHA HEM A 278 -14.752 -0.714 4.660 1.00 0.00 C HETATM 1337 CHB HEM A 278 -13.043 -5.242 4.108 1.00 0.00 C HETATM 1338 CHC HEM A 278 -8.755 -3.875 5.968 1.00 0.00 C HETATM 1339 CHD HEM A 278 -10.416 0.734 6.341 1.00 0.00 C HETATM 1340 NA HEM A 278 -13.529 -2.855 4.556 1.00 0.00 N HETATM 1341 C1A HEM A 278 -14.645 -2.065 4.343 1.00 0.00 C HETATM 1342 C2A HEM A 278 -15.701 -2.842 3.739 1.00 0.00 C HETATM 1343 C3A HEM A 278 -15.231 -4.098 3.585 1.00 0.00 C HETATM 1344 C4A HEM A 278 -13.879 -4.110 4.091 1.00 0.00 C HETATM 1345 CMA HEM A 278 -15.941 -5.286 3.003 1.00 0.00 C HETATM 1346 CAA HEM A 278 -17.055 -2.311 3.369 1.00 0.00 C HETATM 1347 CBA HEM A 278 -18.171 -2.739 4.318 1.00 0.00 C HETATM 1348 CGA HEM A 278 -19.034 -1.552 4.720 1.00 0.00 C HETATM 1349 O1A HEM A 278 -19.392 -1.490 5.916 1.00 0.00 O HETATM 1350 O2A HEM A 278 -19.320 -0.728 3.824 1.00 0.00 O HETATM 1351 NB HEM A 278 -11.026 -4.153 5.019 1.00 0.00 N HETATM 1352 C1B HEM A 278 -11.755 -5.264 4.631 1.00 0.00 C HETATM 1353 C2B HEM A 278 -10.986 -6.467 4.846 1.00 0.00 C HETATM 1354 C3B HEM A 278 -9.797 -6.091 5.362 1.00 0.00 C HETATM 1355 C4B HEM A 278 -9.817 -4.652 5.471 1.00 0.00 C HETATM 1356 CMB HEM A 278 -11.463 -7.857 4.539 1.00 0.00 C HETATM 1357 CAB HEM A 278 -8.644 -6.967 5.760 1.00 0.00 C HETATM 1358 CBB HEM A 278 -8.128 -7.862 4.637 1.00 0.00 C HETATM 1359 NC HEM A 278 -9.836 -1.625 5.858 1.00 0.00 N HETATM 1360 C1C HEM A 278 -8.786 -2.436 6.253 1.00 0.00 C HETATM 1361 C2C HEM A 278 -7.886 -1.707 7.114 1.00 0.00 C HETATM 1362 C3C HEM A 278 -8.384 -0.459 7.243 1.00 0.00 C HETATM 1363 C4C HEM A 278 -9.598 -0.403 6.463 1.00 0.00 C HETATM 1364 CMC HEM A 278 -6.638 -2.272 7.728 1.00 0.00 C HETATM 1365 CAC HEM A 278 -7.818 0.684 8.035 1.00 0.00 C HETATM 1366 CBC HEM A 278 -6.401 1.079 7.629 1.00 0.00 C HETATM 1367 ND HEM A 278 -12.412 -0.365 5.397 1.00 0.00 N HETATM 1368 C1D HEM A 278 -11.760 0.705 5.985 1.00 0.00 C HETATM 1369 C2D HEM A 278 -12.677 1.803 6.183 1.00 0.00 C HETATM 1370 C3D HEM A 278 -13.880 1.404 5.718 1.00 0.00 C HETATM 1371 C4D HEM A 278 -13.720 0.055 5.228 1.00 0.00 C HETATM 1372 CMD HEM A 278 -12.315 3.124 6.797 1.00 0.00 C HETATM 1373 CAD HEM A 278 -15.165 2.180 5.695 1.00 0.00 C HETATM 1374 CBD HEM A 278 -15.213 3.331 6.696 1.00 0.00 C HETATM 1375 CGD HEM A 278 -16.593 3.972 6.726 1.00 0.00 C HETATM 1376 O1D HEM A 278 -16.702 5.109 6.219 1.00 0.00 O HETATM 1377 O2D HEM A 278 -17.514 3.314 7.257 1.00 0.00 O HETATM 0 HMA1 HEM A 278 -17.011 -5.197 3.189 1.00 0.00 H new HETATM 0 HMA2 HEM A 278 -15.566 -6.198 3.468 1.00 0.00 H new HETATM 0 HMA3 HEM A 278 -15.761 -5.327 1.929 1.00 0.00 H new HETATM 0 HMB1 HEM A 278 -12.546 -7.903 4.651 1.00 0.00 H new HETATM 0 HMB2 HEM A 278 -10.997 -8.562 5.228 1.00 0.00 H new HETATM 0 HMB3 HEM A 278 -11.192 -8.117 3.516 1.00 0.00 H new HETATM 0 HMC1 HEM A 278 -5.905 -1.476 7.860 1.00 0.00 H new HETATM 0 HMC2 HEM A 278 -6.226 -3.040 7.073 1.00 0.00 H new HETATM 0 HMC3 HEM A 278 -6.876 -2.711 8.697 1.00 0.00 H new HETATM 0 HMD1 HEM A 278 -12.947 3.906 6.376 1.00 0.00 H new HETATM 0 HMD2 HEM A 278 -11.270 3.349 6.586 1.00 0.00 H new HETATM 0 HMD3 HEM A 278 -12.466 3.077 7.876 1.00 0.00 H new HETATM 0 HBB1 HEM A 278 -7.292 -8.538 4.819 1.00 0.00 H new HETATM 0 HBB2 HEM A 278 -8.595 -7.825 3.653 1.00 0.00 H new HETATM 0 HBC1 HEM A 278 -5.896 1.898 8.141 1.00 0.00 H new HETATM 0 HBC2 HEM A 278 -5.894 0.542 6.827 1.00 0.00 H new HETATM 0 HBA1 HEM A 278 -17.740 -3.197 5.208 1.00 0.00 H new HETATM 0 HBA2 HEM A 278 -18.790 -3.497 3.838 1.00 0.00 H new HETATM 0 HAA1 HEM A 278 -17.302 -2.644 2.361 1.00 0.00 H new HETATM 0 HAA2 HEM A 278 -17.012 -1.222 3.343 1.00 0.00 H new HETATM 0 HBD1 HEM A 278 -14.466 4.079 6.431 1.00 0.00 H new HETATM 0 HBD2 HEM A 278 -14.957 2.964 7.690 1.00 0.00 H new HETATM 0 HAD1 HEM A 278 -15.992 1.500 5.899 1.00 0.00 H new HETATM 0 HAD2 HEM A 278 -15.319 2.578 4.692 1.00 0.00 H new HETATM 0 HHA HEM A 278 -15.692 -0.222 4.456 1.00 0.00 H new HETATM 0 HHB HEM A 278 -13.429 -6.158 3.685 1.00 0.00 H new HETATM 0 HHC HEM A 278 -7.824 -4.389 6.159 1.00 0.00 H new HETATM 0 HHD HEM A 278 -9.969 1.697 6.538 1.00 0.00 H new HETATM 0 HAB HEM A 278 -8.214 -6.964 6.762 1.00 0.00 H new HETATM 0 HAC HEM A 278 -8.370 1.187 8.829 1.00 0.00 H new