USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 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 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 55 TYR OH : rot -126:sc= 1.27 USER MOD Set 1.2: A 93 HEC O2A : rot 167:sc= 1.1 USER MOD Single : A 29 GLN : amide:sc= 0.952 K(o=0.95,f=-0.11) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 143:sc= 2.23 (180deg=0.567) USER MOD Single : A 34 SER OG : rot 101:sc= 0.151 USER MOD Single : A 41 THR OG1 : rot -103:sc= 0.103 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -170:sc= 1.19 (180deg=1.12) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 56 SER OG : rot -52:sc= 1.33 USER MOD Single : A 66 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.33) USER MOD Single : A 68 GLN : amide:sc= 1.45 K(o=1.5,f=-6.6!) USER MOD Single : A 71 MET CE :methyl 178:sc= 0 (180deg=-0.00784) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.897 4.347 0.772 1.00 0.00 N ATOM 2 CA VAL A 22 -12.810 4.682 -0.147 1.00 0.00 C ATOM 3 C VAL A 22 -12.255 3.353 -0.613 1.00 0.00 C ATOM 4 O VAL A 22 -11.870 2.526 0.211 1.00 0.00 O ATOM 5 CB VAL A 22 -11.719 5.573 0.473 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.668 5.893 -0.600 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.305 6.890 0.996 1.00 0.00 C ATOM 0 HA VAL A 22 -13.189 5.285 -0.972 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.272 5.036 1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.890 6.524 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.224 4.966 -0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.143 6.416 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.509 7.496 1.428 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.770 7.433 0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -13.054 6.677 1.759 1.00 0.00 H new ATOM 19 N ASP A 23 -12.348 3.122 -1.909 1.00 0.00 N ATOM 20 CA ASP A 23 -12.201 1.830 -2.533 1.00 0.00 C ATOM 21 C ASP A 23 -10.723 1.449 -2.492 1.00 0.00 C ATOM 22 O ASP A 23 -9.912 1.894 -3.302 1.00 0.00 O ATOM 23 CB ASP A 23 -12.768 1.946 -3.954 1.00 0.00 C ATOM 24 CG ASP A 23 -14.224 2.403 -3.948 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.457 3.499 -3.382 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.067 1.652 -4.475 1.00 0.00 O ATOM 0 H ASP A 23 -12.536 3.866 -2.581 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.746 1.037 -2.021 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.168 2.652 -4.528 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.692 0.981 -4.456 1.00 0.00 H new ATOM 31 N ALA A 24 -10.386 0.638 -1.490 1.00 0.00 N ATOM 32 CA ALA A 24 -9.020 0.359 -1.097 1.00 0.00 C ATOM 33 C ALA A 24 -8.176 -0.161 -2.250 1.00 0.00 C ATOM 34 O ALA A 24 -7.103 0.370 -2.541 1.00 0.00 O ATOM 35 CB ALA A 24 -9.025 -0.638 0.044 1.00 0.00 C ATOM 0 H ALA A 24 -11.077 0.149 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.566 1.296 -0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.999 -0.852 0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.571 -0.220 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.508 -1.560 -0.280 1.00 0.00 H new ATOM 41 N GLU A 25 -8.664 -1.211 -2.912 1.00 0.00 N ATOM 42 CA GLU A 25 -7.938 -1.740 -4.042 1.00 0.00 C ATOM 43 C GLU A 25 -7.849 -0.669 -5.123 1.00 0.00 C ATOM 44 O GLU A 25 -6.773 -0.474 -5.658 1.00 0.00 O ATOM 45 CB GLU A 25 -8.503 -3.082 -4.520 1.00 0.00 C ATOM 46 CG GLU A 25 -9.634 -2.938 -5.537 1.00 0.00 C ATOM 47 CD GLU A 25 -10.240 -4.292 -5.880 1.00 0.00 C ATOM 48 OE1 GLU A 25 -9.456 -5.265 -5.941 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.475 -4.329 -6.057 1.00 0.00 O ATOM 0 H GLU A 25 -9.534 -1.693 -2.686 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.918 -1.983 -3.743 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.699 -3.669 -4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.868 -3.641 -3.659 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.406 -2.282 -5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.254 -2.466 -6.443 1.00 0.00 H new ATOM 56 N ALA A 26 -8.936 0.059 -5.412 1.00 0.00 N ATOM 57 CA ALA A 26 -8.955 1.074 -6.462 1.00 0.00 C ATOM 58 C ALA A 26 -7.858 2.117 -6.247 1.00 0.00 C ATOM 59 O ALA A 26 -7.134 2.433 -7.188 1.00 0.00 O ATOM 60 CB ALA A 26 -10.320 1.749 -6.568 1.00 0.00 C ATOM 0 H ALA A 26 -9.825 -0.043 -4.922 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.760 0.562 -7.404 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.295 2.498 -7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.079 1.001 -6.799 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.562 2.231 -5.621 1.00 0.00 H new ATOM 66 N VAL A 27 -7.715 2.620 -5.013 1.00 0.00 N ATOM 67 CA VAL A 27 -6.547 3.406 -4.618 1.00 0.00 C ATOM 68 C VAL A 27 -5.309 2.681 -5.110 1.00 0.00 C ATOM 69 O VAL A 27 -4.619 3.218 -5.970 1.00 0.00 O ATOM 70 CB VAL A 27 -6.534 3.693 -3.102 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.235 4.380 -2.656 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.702 4.610 -2.718 1.00 0.00 C ATOM 0 H VAL A 27 -8.401 2.493 -4.269 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.578 4.393 -5.080 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.619 2.727 -2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.270 4.563 -1.582 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.386 3.737 -2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.126 5.328 -3.182 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.677 4.801 -1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.616 5.553 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.644 4.128 -2.978 1.00 0.00 H new ATOM 82 N VAL A 28 -4.991 1.474 -4.640 1.00 0.00 N ATOM 83 CA VAL A 28 -3.657 0.981 -4.919 1.00 0.00 C ATOM 84 C VAL A 28 -3.441 0.682 -6.406 1.00 0.00 C ATOM 85 O VAL A 28 -2.402 1.039 -6.973 1.00 0.00 O ATOM 86 CB VAL A 28 -3.393 -0.147 -3.926 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.086 -0.919 -4.107 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.480 0.467 -2.517 1.00 0.00 C ATOM 0 H VAL A 28 -5.599 0.859 -4.099 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.887 1.735 -4.757 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.149 -0.912 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.012 -1.693 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.070 -1.380 -5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.243 -0.234 -4.012 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.297 -0.307 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.732 1.253 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.473 0.890 -2.365 1.00 0.00 H new ATOM 98 N GLN A 29 -4.491 0.153 -7.031 1.00 0.00 N ATOM 99 CA GLN A 29 -4.703 -0.058 -8.453 1.00 0.00 C ATOM 100 C GLN A 29 -4.665 1.245 -9.271 1.00 0.00 C ATOM 101 O GLN A 29 -4.776 1.182 -10.492 1.00 0.00 O ATOM 102 CB GLN A 29 -6.037 -0.815 -8.628 1.00 0.00 C ATOM 103 CG GLN A 29 -5.991 -2.253 -8.087 1.00 0.00 C ATOM 104 CD GLN A 29 -5.036 -3.119 -8.897 1.00 0.00 C ATOM 105 OE1 GLN A 29 -5.181 -3.246 -10.108 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.033 -3.693 -8.244 1.00 0.00 N ATOM 0 H GLN A 29 -5.295 -0.170 -6.493 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.880 -0.653 -8.849 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.829 -0.266 -8.117 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.298 -0.840 -9.686 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.678 -2.241 -7.043 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.991 -2.686 -8.115 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.942 -3.567 -7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.353 -4.260 -8.750 1.00 0.00 H new ATOM 115 N GLN A 30 -4.472 2.416 -8.647 1.00 0.00 N ATOM 116 CA GLN A 30 -4.192 3.666 -9.352 1.00 0.00 C ATOM 117 C GLN A 30 -3.114 4.552 -8.701 1.00 0.00 C ATOM 118 O GLN A 30 -2.713 5.544 -9.306 1.00 0.00 O ATOM 119 CB GLN A 30 -5.503 4.442 -9.557 1.00 0.00 C ATOM 120 CG GLN A 30 -5.701 4.744 -11.046 1.00 0.00 C ATOM 121 CD GLN A 30 -7.000 5.496 -11.300 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.979 4.926 -11.769 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.022 6.791 -11.000 1.00 0.00 N ATOM 0 H GLN A 30 -4.507 2.518 -7.633 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.763 3.385 -10.314 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.344 3.860 -9.180 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.479 5.372 -8.988 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.861 5.334 -11.412 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.705 3.811 -11.609 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.192 7.239 -10.611 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.869 7.337 -11.159 1.00 0.00 H new ATOM 132 N LYS A 31 -2.664 4.241 -7.482 1.00 0.00 N ATOM 133 CA LYS A 31 -1.789 5.079 -6.670 1.00 0.00 C ATOM 134 C LYS A 31 -0.457 4.391 -6.364 1.00 0.00 C ATOM 135 O LYS A 31 0.519 5.081 -6.074 1.00 0.00 O ATOM 136 CB LYS A 31 -2.532 5.437 -5.371 1.00 0.00 C ATOM 137 CG LYS A 31 -3.515 6.602 -5.561 1.00 0.00 C ATOM 138 CD LYS A 31 -3.004 7.819 -4.775 1.00 0.00 C ATOM 139 CE LYS A 31 -3.970 9.002 -4.844 1.00 0.00 C ATOM 140 NZ LYS A 31 -3.843 9.885 -3.668 1.00 0.00 N ATOM 0 H LYS A 31 -2.910 3.366 -7.020 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.546 5.984 -7.227 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.075 4.562 -5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.806 5.699 -4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.607 6.848 -6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.508 6.318 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.851 7.538 -3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.034 8.122 -5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.778 9.575 -5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.993 8.632 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.964 10.875 -3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.573 9.640 -2.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.902 9.763 -3.242 1.00 0.00 H new ATOM 154 N CYS A 32 -0.414 3.055 -6.374 1.00 0.00 N ATOM 155 CA CYS A 32 0.755 2.295 -5.945 1.00 0.00 C ATOM 156 C CYS A 32 1.320 1.482 -7.107 1.00 0.00 C ATOM 157 O CYS A 32 2.540 1.425 -7.283 1.00 0.00 O ATOM 158 CB CYS A 32 0.391 1.392 -4.768 1.00 0.00 C ATOM 159 SG CYS A 32 -0.825 2.148 -3.640 1.00 0.00 S ATOM 0 H CYS A 32 -1.193 2.473 -6.681 1.00 0.00 H new ATOM 0 HA CYS A 32 1.527 2.990 -5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.010 0.452 -5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.295 1.150 -4.209 1.00 0.00 H new ATOM 164 N ILE A 33 0.435 0.878 -7.916 1.00 0.00 N ATOM 165 CA ILE A 33 0.830 0.119 -9.099 1.00 0.00 C ATOM 166 C ILE A 33 1.826 0.897 -9.961 1.00 0.00 C ATOM 167 O ILE A 33 2.723 0.303 -10.552 1.00 0.00 O ATOM 168 CB ILE A 33 -0.390 -0.325 -9.926 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.272 0.839 -10.408 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.204 -1.367 -9.152 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.112 0.427 -11.621 1.00 0.00 C ATOM 0 H ILE A 33 -0.573 0.906 -7.763 1.00 0.00 H new ATOM 0 HA ILE A 33 1.332 -0.782 -8.745 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.000 -0.781 -10.836 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.928 1.161 -9.600 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.645 1.691 -10.668 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.064 -1.673 -9.748 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.579 -2.236 -8.944 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.549 -0.935 -8.213 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.726 1.269 -11.941 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.452 0.128 -12.436 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.756 -0.410 -11.350 1.00 0.00 H new ATOM 183 N SER A 34 1.699 2.227 -9.973 1.00 0.00 N ATOM 184 CA SER A 34 2.609 3.169 -10.593 1.00 0.00 C ATOM 185 C SER A 34 4.084 2.778 -10.435 1.00 0.00 C ATOM 186 O SER A 34 4.861 2.996 -11.362 1.00 0.00 O ATOM 187 CB SER A 34 2.325 4.540 -9.976 1.00 0.00 C ATOM 188 OG SER A 34 0.925 4.692 -9.795 1.00 0.00 O ATOM 0 H SER A 34 0.911 2.692 -9.522 1.00 0.00 H new ATOM 0 HA SER A 34 2.439 3.179 -11.670 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.839 4.635 -9.020 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.707 5.329 -10.623 1.00 0.00 H new ATOM 0 HG SER A 34 0.697 4.527 -8.856 1.00 0.00 H new ATOM 194 N CYS A 35 4.462 2.222 -9.275 1.00 0.00 N ATOM 195 CA CYS A 35 5.806 1.703 -9.026 1.00 0.00 C ATOM 196 C CYS A 35 5.758 0.209 -8.687 1.00 0.00 C ATOM 197 O CYS A 35 6.589 -0.564 -9.160 1.00 0.00 O ATOM 198 CB CYS A 35 6.512 2.518 -7.930 1.00 0.00 C ATOM 199 SG CYS A 35 6.167 4.293 -8.144 1.00 0.00 S ATOM 0 H CYS A 35 3.834 2.121 -8.478 1.00 0.00 H new ATOM 0 HA CYS A 35 6.393 1.810 -9.938 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.173 2.190 -6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.587 2.342 -7.971 1.00 0.00 H new ATOM 204 N HIS A 36 4.788 -0.216 -7.873 1.00 0.00 N ATOM 205 CA HIS A 36 4.685 -1.592 -7.401 1.00 0.00 C ATOM 206 C HIS A 36 4.167 -2.573 -8.474 1.00 0.00 C ATOM 207 O HIS A 36 4.189 -3.786 -8.250 1.00 0.00 O ATOM 208 CB HIS A 36 3.851 -1.608 -6.116 1.00 0.00 C ATOM 209 CG HIS A 36 4.549 -1.010 -4.915 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.409 -1.684 -4.071 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.384 0.259 -4.411 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.740 -0.835 -3.082 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.151 0.363 -3.243 1.00 0.00 N ATOM 0 H HIS A 36 4.048 0.393 -7.523 1.00 0.00 H new ATOM 0 HA HIS A 36 5.686 -1.960 -7.178 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.924 -1.063 -6.292 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.577 -2.638 -5.887 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.733 -2.645 -4.178 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.771 1.038 -4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.397 -1.084 -2.261 1.00 0.00 H new ATOM 221 N GLY A 37 3.749 -2.085 -9.647 1.00 0.00 N ATOM 222 CA GLY A 37 3.574 -2.882 -10.856 1.00 0.00 C ATOM 223 C GLY A 37 2.127 -2.904 -11.346 1.00 0.00 C ATOM 224 O GLY A 37 1.751 -2.126 -12.219 1.00 0.00 O ATOM 0 H GLY A 37 3.519 -1.100 -9.780 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.214 -2.484 -11.644 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.903 -3.903 -10.663 1.00 0.00 H new ATOM 228 N GLY A 38 1.326 -3.835 -10.823 1.00 0.00 N ATOM 229 CA GLY A 38 -0.041 -4.066 -11.283 1.00 0.00 C ATOM 230 C GLY A 38 -0.806 -4.861 -10.231 1.00 0.00 C ATOM 231 O GLY A 38 -1.734 -4.355 -9.610 1.00 0.00 O ATOM 0 H GLY A 38 1.612 -4.453 -10.063 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.539 -3.114 -11.468 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.031 -4.609 -12.228 1.00 0.00 H new ATOM 235 N ASP A 39 -0.357 -6.087 -9.964 1.00 0.00 N ATOM 236 CA ASP A 39 -0.869 -6.921 -8.879 1.00 0.00 C ATOM 237 C ASP A 39 -0.187 -6.597 -7.541 1.00 0.00 C ATOM 238 O ASP A 39 -0.440 -7.266 -6.542 1.00 0.00 O ATOM 239 CB ASP A 39 -0.714 -8.395 -9.264 1.00 0.00 C ATOM 240 CG ASP A 39 -1.737 -8.797 -10.313 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.849 -9.186 -9.895 1.00 0.00 O ATOM 242 OD2 ASP A 39 -1.389 -8.690 -11.509 1.00 0.00 O ATOM 0 H ASP A 39 0.384 -6.535 -10.504 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.928 -6.707 -8.733 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.292 -8.570 -9.646 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.832 -9.020 -8.379 1.00 0.00 H new ATOM 247 N LEU A 40 0.709 -5.598 -7.532 1.00 0.00 N ATOM 248 CA LEU A 40 1.583 -5.230 -6.421 1.00 0.00 C ATOM 249 C LEU A 40 2.631 -6.307 -6.153 1.00 0.00 C ATOM 250 O LEU A 40 3.175 -6.408 -5.053 1.00 0.00 O ATOM 251 CB LEU A 40 0.810 -4.813 -5.161 1.00 0.00 C ATOM 252 CG LEU A 40 -0.177 -3.645 -5.328 1.00 0.00 C ATOM 253 CD1 LEU A 40 0.436 -2.463 -6.088 1.00 0.00 C ATOM 254 CD2 LEU A 40 -1.512 -4.056 -5.945 1.00 0.00 C ATOM 0 H LEU A 40 0.846 -4.997 -8.345 1.00 0.00 H new ATOM 0 HA LEU A 40 2.124 -4.335 -6.728 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.258 -5.679 -4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.531 -4.545 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.392 -3.314 -4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.302 -1.666 -6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.305 -2.093 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.741 -2.789 -7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.157 -3.182 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.340 -4.481 -6.934 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.993 -4.800 -5.310 1.00 0.00 H new ATOM 266 N THR A 41 2.961 -7.054 -7.206 1.00 0.00 N ATOM 267 CA THR A 41 3.992 -8.067 -7.251 1.00 0.00 C ATOM 268 C THR A 41 5.393 -7.450 -7.248 1.00 0.00 C ATOM 269 O THR A 41 6.366 -8.177 -7.070 1.00 0.00 O ATOM 270 CB THR A 41 3.729 -8.880 -8.525 1.00 0.00 C ATOM 271 OG1 THR A 41 3.371 -7.988 -9.571 1.00 0.00 O ATOM 272 CG2 THR A 41 2.557 -9.838 -8.295 1.00 0.00 C ATOM 0 H THR A 41 2.481 -6.955 -8.100 1.00 0.00 H new ATOM 0 HA THR A 41 3.958 -8.703 -6.367 1.00 0.00 H new ATOM 0 HB THR A 41 4.625 -9.444 -8.784 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.402 -8.024 -9.714 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.374 -10.413 -9.203 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.797 -10.517 -7.477 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.664 -9.266 -8.041 1.00 0.00 H new ATOM 280 N GLY A 42 5.510 -6.128 -7.429 1.00 0.00 N ATOM 281 CA GLY A 42 6.759 -5.407 -7.267 1.00 0.00 C ATOM 282 C GLY A 42 7.483 -5.260 -8.600 1.00 0.00 C ATOM 283 O GLY A 42 8.065 -6.224 -9.092 1.00 0.00 O ATOM 0 H GLY A 42 4.726 -5.532 -7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.562 -4.421 -6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.398 -5.934 -6.559 1.00 0.00 H new ATOM 287 N ALA A 43 7.440 -4.061 -9.195 1.00 0.00 N ATOM 288 CA ALA A 43 8.143 -3.751 -10.436 1.00 0.00 C ATOM 289 C ALA A 43 9.326 -2.820 -10.150 1.00 0.00 C ATOM 290 O ALA A 43 10.470 -3.262 -10.106 1.00 0.00 O ATOM 291 CB ALA A 43 7.156 -3.170 -11.454 1.00 0.00 C ATOM 0 H ALA A 43 6.909 -3.274 -8.821 1.00 0.00 H new ATOM 0 HA ALA A 43 8.558 -4.659 -10.873 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.682 -2.939 -12.380 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.370 -3.898 -11.655 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.713 -2.259 -11.052 1.00 0.00 H new ATOM 297 N SER A 44 9.050 -1.531 -9.937 1.00 0.00 N ATOM 298 CA SER A 44 10.035 -0.513 -9.567 1.00 0.00 C ATOM 299 C SER A 44 10.144 -0.358 -8.045 1.00 0.00 C ATOM 300 O SER A 44 10.852 0.520 -7.560 1.00 0.00 O ATOM 301 CB SER A 44 9.655 0.820 -10.215 1.00 0.00 C ATOM 302 OG SER A 44 9.571 0.662 -11.619 1.00 0.00 O ATOM 0 H SER A 44 8.105 -1.156 -10.020 1.00 0.00 H new ATOM 0 HA SER A 44 11.012 -0.831 -9.930 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.700 1.168 -9.821 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.397 1.580 -9.969 1.00 0.00 H new ATOM 0 HG SER A 44 9.326 1.517 -12.030 1.00 0.00 H new ATOM 308 N ALA A 45 9.393 -1.167 -7.299 1.00 0.00 N ATOM 309 CA ALA A 45 9.304 -1.184 -5.853 1.00 0.00 C ATOM 310 C ALA A 45 9.122 -2.656 -5.482 1.00 0.00 C ATOM 311 O ALA A 45 8.720 -3.429 -6.353 1.00 0.00 O ATOM 312 CB ALA A 45 8.095 -0.337 -5.458 1.00 0.00 C ATOM 0 H ALA A 45 8.793 -1.873 -7.725 1.00 0.00 H new ATOM 0 HA ALA A 45 10.176 -0.776 -5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.997 -0.327 -4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.231 0.682 -5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.193 -0.761 -5.900 1.00 0.00 H new ATOM 318 N PRO A 46 9.429 -3.078 -4.246 1.00 0.00 N ATOM 319 CA PRO A 46 9.283 -4.465 -3.845 1.00 0.00 C ATOM 320 C PRO A 46 7.816 -4.899 -3.886 1.00 0.00 C ATOM 321 O PRO A 46 6.900 -4.073 -3.951 1.00 0.00 O ATOM 322 CB PRO A 46 9.873 -4.556 -2.434 1.00 0.00 C ATOM 323 CG PRO A 46 9.720 -3.134 -1.902 1.00 0.00 C ATOM 324 CD PRO A 46 9.937 -2.278 -3.149 1.00 0.00 C ATOM 0 HA PRO A 46 9.803 -5.139 -4.525 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.335 -5.277 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.917 -4.869 -2.453 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.735 -2.970 -1.466 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.453 -2.912 -1.127 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.406 -1.329 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.992 -2.043 -3.288 1.00 0.00 H new ATOM 332 N ALA A 47 7.613 -6.219 -3.850 1.00 0.00 N ATOM 333 CA ALA A 47 6.293 -6.818 -3.800 1.00 0.00 C ATOM 334 C ALA A 47 5.608 -6.378 -2.515 1.00 0.00 C ATOM 335 O ALA A 47 6.161 -6.586 -1.435 1.00 0.00 O ATOM 336 CB ALA A 47 6.412 -8.344 -3.842 1.00 0.00 C ATOM 0 H ALA A 47 8.372 -6.900 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 47 5.704 -6.495 -4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.417 -8.788 -3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.909 -8.645 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.995 -8.687 -2.987 1.00 0.00 H new ATOM 342 N ILE A 48 4.427 -5.768 -2.625 1.00 0.00 N ATOM 343 CA ILE A 48 3.612 -5.451 -1.463 1.00 0.00 C ATOM 344 C ILE A 48 2.250 -6.130 -1.511 1.00 0.00 C ATOM 345 O ILE A 48 1.531 -6.058 -0.525 1.00 0.00 O ATOM 346 CB ILE A 48 3.579 -3.939 -1.143 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.953 -3.050 -2.226 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.010 -3.461 -0.866 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.424 -2.995 -2.138 1.00 0.00 C ATOM 0 H ILE A 48 4.016 -5.484 -3.514 1.00 0.00 H new ATOM 0 HA ILE A 48 4.107 -5.888 -0.596 1.00 0.00 H new ATOM 0 HB ILE A 48 2.930 -3.835 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.354 -2.040 -2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.243 -3.423 -3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.000 -2.395 -0.639 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.419 -4.009 -0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.630 -3.639 -1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.037 -2.352 -2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.016 -3.999 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.130 -2.595 -1.168 1.00 0.00 H new ATOM 361 N ASP A 49 1.908 -6.873 -2.567 1.00 0.00 N ATOM 362 CA ASP A 49 0.734 -7.744 -2.582 1.00 0.00 C ATOM 363 C ASP A 49 0.581 -8.511 -1.257 1.00 0.00 C ATOM 364 O ASP A 49 -0.507 -8.583 -0.688 1.00 0.00 O ATOM 365 CB ASP A 49 0.832 -8.710 -3.775 1.00 0.00 C ATOM 366 CG ASP A 49 1.824 -9.838 -3.536 1.00 0.00 C ATOM 367 OD1 ASP A 49 2.952 -9.516 -3.097 1.00 0.00 O ATOM 368 OD2 ASP A 49 1.405 -11.000 -3.717 1.00 0.00 O ATOM 0 H ASP A 49 2.440 -6.886 -3.437 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.158 -7.127 -2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.152 -9.133 -3.976 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.128 -8.154 -4.665 1.00 0.00 H new ATOM 373 N LYS A 50 1.688 -9.059 -0.756 1.00 0.00 N ATOM 374 CA LYS A 50 1.758 -9.884 0.439 1.00 0.00 C ATOM 375 C LYS A 50 2.232 -9.099 1.652 1.00 0.00 C ATOM 376 O LYS A 50 2.405 -9.678 2.721 1.00 0.00 O ATOM 377 CB LYS A 50 2.598 -11.144 0.179 1.00 0.00 C ATOM 378 CG LYS A 50 1.730 -12.196 -0.518 1.00 0.00 C ATOM 379 CD LYS A 50 0.731 -12.860 0.449 1.00 0.00 C ATOM 380 CE LYS A 50 1.236 -14.172 1.070 1.00 0.00 C ATOM 381 NZ LYS A 50 0.178 -15.201 1.043 1.00 0.00 N ATOM 0 H LYS A 50 2.599 -8.931 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 50 0.747 -10.213 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.460 -10.899 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.983 -11.539 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.184 -11.729 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.371 -12.961 -0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.496 -12.159 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.198 -13.057 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.110 -14.527 0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.553 -13.996 2.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.474 -16.019 1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.701 -14.806 1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.014 -15.504 0.062 1.00 0.00 H new ATOM 395 N ALA A 51 2.435 -7.789 1.510 1.00 0.00 N ATOM 396 CA ALA A 51 2.808 -6.946 2.626 1.00 0.00 C ATOM 397 C ALA A 51 1.899 -7.182 3.829 1.00 0.00 C ATOM 398 O ALA A 51 2.423 -7.206 4.929 1.00 0.00 O ATOM 399 CB ALA A 51 2.848 -5.484 2.201 1.00 0.00 C ATOM 0 H ALA A 51 2.344 -7.294 0.623 1.00 0.00 H new ATOM 0 HA ALA A 51 3.814 -7.217 2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.130 -4.865 3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.579 -5.357 1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.864 -5.182 1.843 1.00 0.00 H new ATOM 405 N GLY A 52 0.590 -7.427 3.665 1.00 0.00 N ATOM 406 CA GLY A 52 -0.256 -7.792 4.796 1.00 0.00 C ATOM 407 C GLY A 52 0.239 -9.008 5.591 1.00 0.00 C ATOM 408 O GLY A 52 0.006 -9.096 6.796 1.00 0.00 O ATOM 0 H GLY A 52 0.105 -7.378 2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.330 -6.938 5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.262 -7.997 4.430 1.00 0.00 H new ATOM 412 N ALA A 53 0.851 -9.993 4.925 1.00 0.00 N ATOM 413 CA ALA A 53 1.467 -11.130 5.603 1.00 0.00 C ATOM 414 C ALA A 53 2.676 -10.672 6.410 1.00 0.00 C ATOM 415 O ALA A 53 2.800 -10.991 7.590 1.00 0.00 O ATOM 416 CB ALA A 53 1.898 -12.215 4.607 1.00 0.00 C ATOM 0 H ALA A 53 0.931 -10.022 3.909 1.00 0.00 H new ATOM 0 HA ALA A 53 0.720 -11.556 6.272 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.352 -13.045 5.148 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.026 -12.572 4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.622 -11.799 3.906 1.00 0.00 H new ATOM 422 N ASN A 54 3.592 -9.971 5.744 1.00 0.00 N ATOM 423 CA ASN A 54 4.898 -9.663 6.309 1.00 0.00 C ATOM 424 C ASN A 54 4.803 -8.576 7.375 1.00 0.00 C ATOM 425 O ASN A 54 5.553 -8.612 8.347 1.00 0.00 O ATOM 426 CB ASN A 54 5.859 -9.212 5.202 1.00 0.00 C ATOM 427 CG ASN A 54 6.145 -10.330 4.205 1.00 0.00 C ATOM 428 OD1 ASN A 54 5.306 -10.659 3.374 1.00 0.00 O ATOM 429 ND2 ASN A 54 7.329 -10.932 4.276 1.00 0.00 N ATOM 0 H ASN A 54 3.448 -9.604 4.803 1.00 0.00 H new ATOM 0 HA ASN A 54 5.278 -10.571 6.778 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.432 -8.358 4.677 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.795 -8.876 5.649 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.557 -11.687 3.629 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.009 -10.639 4.977 1.00 0.00 H new ATOM 436 N TYR A 55 3.925 -7.598 7.155 1.00 0.00 N ATOM 437 CA TYR A 55 3.791 -6.379 7.942 1.00 0.00 C ATOM 438 C TYR A 55 2.307 -6.189 8.262 1.00 0.00 C ATOM 439 O TYR A 55 1.456 -6.615 7.483 1.00 0.00 O ATOM 440 CB TYR A 55 4.299 -5.160 7.149 1.00 0.00 C ATOM 441 CG TYR A 55 5.526 -5.351 6.271 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.680 -5.983 6.771 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.533 -4.832 4.962 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.788 -6.191 5.931 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.660 -4.999 4.137 1.00 0.00 C ATOM 446 CZ TYR A 55 7.790 -5.679 4.623 1.00 0.00 C ATOM 447 OH TYR A 55 8.887 -5.861 3.836 1.00 0.00 O ATOM 0 H TYR A 55 3.257 -7.639 6.385 1.00 0.00 H new ATOM 0 HA TYR A 55 4.382 -6.464 8.854 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.485 -4.808 6.516 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.516 -4.363 7.861 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.714 -6.308 7.800 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.668 -4.303 4.589 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.641 -6.746 6.293 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.657 -4.605 3.131 1.00 0.00 H new ATOM 0 HH TYR A 55 9.196 -4.994 3.500 1.00 0.00 H new ATOM 457 N SER A 56 1.973 -5.543 9.378 1.00 0.00 N ATOM 458 CA SER A 56 0.579 -5.337 9.757 1.00 0.00 C ATOM 459 C SER A 56 0.055 -4.010 9.208 1.00 0.00 C ATOM 460 O SER A 56 0.816 -3.150 8.757 1.00 0.00 O ATOM 461 CB SER A 56 0.391 -5.471 11.279 1.00 0.00 C ATOM 462 OG SER A 56 -0.559 -6.484 11.564 1.00 0.00 O ATOM 0 H SER A 56 2.650 -5.154 10.035 1.00 0.00 H new ATOM 0 HA SER A 56 -0.024 -6.123 9.303 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.343 -5.711 11.751 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.058 -4.521 11.697 1.00 0.00 H new ATOM 0 HG SER A 56 -1.378 -6.318 11.052 1.00 0.00 H new ATOM 468 N GLU A 57 -1.267 -3.846 9.260 1.00 0.00 N ATOM 469 CA GLU A 57 -1.977 -2.660 8.819 1.00 0.00 C ATOM 470 C GLU A 57 -1.308 -1.400 9.369 1.00 0.00 C ATOM 471 O GLU A 57 -1.044 -0.486 8.599 1.00 0.00 O ATOM 472 CB GLU A 57 -3.482 -2.735 9.154 1.00 0.00 C ATOM 473 CG GLU A 57 -3.834 -3.322 10.532 1.00 0.00 C ATOM 474 CD GLU A 57 -3.921 -4.847 10.526 1.00 0.00 C ATOM 475 OE1 GLU A 57 -2.848 -5.477 10.676 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.041 -5.360 10.326 1.00 0.00 O ATOM 0 H GLU A 57 -1.890 -4.566 9.625 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.918 -2.608 7.732 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.899 -1.730 9.091 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.976 -3.334 8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.082 -3.009 11.257 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.787 -2.910 10.863 1.00 0.00 H new ATOM 483 N GLU A 58 -0.991 -1.352 10.667 1.00 0.00 N ATOM 484 CA GLU A 58 -0.325 -0.203 11.272 1.00 0.00 C ATOM 485 C GLU A 58 0.957 0.176 10.515 1.00 0.00 C ATOM 486 O GLU A 58 1.172 1.344 10.195 1.00 0.00 O ATOM 487 CB GLU A 58 -0.085 -0.461 12.769 1.00 0.00 C ATOM 488 CG GLU A 58 0.828 -1.657 13.072 1.00 0.00 C ATOM 489 CD GLU A 58 0.818 -2.001 14.556 1.00 0.00 C ATOM 490 OE1 GLU A 58 1.027 -1.063 15.355 1.00 0.00 O ATOM 491 OE2 GLU A 58 0.586 -3.190 14.860 1.00 0.00 O ATOM 0 H GLU A 58 -1.190 -2.108 11.323 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.979 0.665 11.191 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.351 0.434 13.213 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.047 -0.622 13.255 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.502 -2.522 12.494 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.846 -1.429 12.757 1.00 0.00 H new ATOM 498 N GLU A 59 1.789 -0.814 10.191 1.00 0.00 N ATOM 499 CA GLU A 59 3.050 -0.608 9.502 1.00 0.00 C ATOM 500 C GLU A 59 2.776 -0.070 8.100 1.00 0.00 C ATOM 501 O GLU A 59 3.299 0.965 7.697 1.00 0.00 O ATOM 502 CB GLU A 59 3.818 -1.936 9.444 1.00 0.00 C ATOM 503 CG GLU A 59 3.999 -2.564 10.831 1.00 0.00 C ATOM 504 CD GLU A 59 4.804 -3.848 10.737 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.033 -3.745 10.544 1.00 0.00 O ATOM 506 OE2 GLU A 59 4.154 -4.912 10.813 1.00 0.00 O ATOM 0 H GLU A 59 1.598 -1.793 10.405 1.00 0.00 H new ATOM 0 HA GLU A 59 3.659 0.120 10.038 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.285 -2.634 8.798 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.796 -1.768 8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.504 -1.860 11.492 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.024 -2.771 11.272 1.00 0.00 H new ATOM 513 N ILE A 60 1.937 -0.777 7.342 1.00 0.00 N ATOM 514 CA ILE A 60 1.665 -0.426 5.952 1.00 0.00 C ATOM 515 C ILE A 60 1.075 0.986 5.917 1.00 0.00 C ATOM 516 O ILE A 60 1.531 1.834 5.154 1.00 0.00 O ATOM 517 CB ILE A 60 0.751 -1.476 5.291 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.382 -2.874 5.400 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.477 -1.152 3.812 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.435 -3.994 4.980 1.00 0.00 C ATOM 0 H ILE A 60 1.433 -1.600 7.672 1.00 0.00 H new ATOM 0 HA ILE A 60 2.586 -0.427 5.370 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.200 -1.456 5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.277 -2.911 4.779 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.701 -3.043 6.429 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.171 -1.918 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.011 -0.180 3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.419 -1.128 3.264 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.940 -4.955 5.080 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.449 -3.981 5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.136 -3.848 3.942 1.00 0.00 H new ATOM 532 N LEU A 61 0.089 1.244 6.778 1.00 0.00 N ATOM 533 CA LEU A 61 -0.520 2.547 6.986 1.00 0.00 C ATOM 534 C LEU A 61 0.549 3.599 7.203 1.00 0.00 C ATOM 535 O LEU A 61 0.569 4.611 6.500 1.00 0.00 O ATOM 536 CB LEU A 61 -1.443 2.494 8.208 1.00 0.00 C ATOM 537 CG LEU A 61 -2.255 3.775 8.441 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.211 4.041 7.280 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.065 3.648 9.733 1.00 0.00 C ATOM 0 H LEU A 61 -0.319 0.520 7.369 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.099 2.810 6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.132 1.657 8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.842 2.292 9.095 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.555 4.607 8.517 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.773 4.955 7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.641 4.154 6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.903 3.205 7.179 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.640 4.560 9.893 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.745 2.800 9.654 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.388 3.493 10.573 1.00 0.00 H new ATOM 551 N ASP A 62 1.429 3.356 8.178 1.00 0.00 N ATOM 552 CA ASP A 62 2.486 4.301 8.474 1.00 0.00 C ATOM 553 C ASP A 62 3.279 4.562 7.203 1.00 0.00 C ATOM 554 O ASP A 62 3.427 5.712 6.803 1.00 0.00 O ATOM 555 CB ASP A 62 3.392 3.811 9.604 1.00 0.00 C ATOM 556 CG ASP A 62 4.372 4.917 9.967 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.920 5.890 10.615 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.534 4.815 9.524 1.00 0.00 O ATOM 0 H ASP A 62 1.424 2.521 8.764 1.00 0.00 H new ATOM 0 HA ASP A 62 2.040 5.232 8.824 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.795 3.537 10.474 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.932 2.917 9.293 1.00 0.00 H new ATOM 563 N ILE A 63 3.701 3.508 6.506 1.00 0.00 N ATOM 564 CA ILE A 63 4.503 3.666 5.299 1.00 0.00 C ATOM 565 C ILE A 63 3.748 4.518 4.272 1.00 0.00 C ATOM 566 O ILE A 63 4.317 5.431 3.684 1.00 0.00 O ATOM 567 CB ILE A 63 4.923 2.292 4.729 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.261 1.780 5.307 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.041 2.337 3.199 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.090 0.631 6.300 1.00 0.00 C ATOM 0 H ILE A 63 3.501 2.540 6.757 1.00 0.00 H new ATOM 0 HA ILE A 63 5.423 4.193 5.550 1.00 0.00 H new ATOM 0 HB ILE A 63 4.134 1.602 5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.901 1.451 4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.775 2.605 5.801 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.338 1.356 2.828 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.078 2.612 2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.791 3.075 2.913 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.068 0.319 6.668 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.476 0.962 7.138 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.604 -0.209 5.804 1.00 0.00 H new ATOM 582 N ILE A 64 2.469 4.238 4.038 1.00 0.00 N ATOM 583 CA ILE A 64 1.671 4.981 3.072 1.00 0.00 C ATOM 584 C ILE A 64 1.642 6.461 3.459 1.00 0.00 C ATOM 585 O ILE A 64 1.886 7.336 2.627 1.00 0.00 O ATOM 586 CB ILE A 64 0.267 4.369 2.999 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.359 2.946 2.429 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.667 5.210 2.122 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.811 2.100 2.927 1.00 0.00 C ATOM 0 H ILE A 64 1.960 3.492 4.512 1.00 0.00 H new ATOM 0 HA ILE A 64 2.114 4.914 2.078 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.145 4.345 4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.353 2.982 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.302 2.487 2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.653 4.747 2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.750 6.214 2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.263 5.268 1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.734 1.094 2.515 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.786 2.050 4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.749 2.552 2.606 1.00 0.00 H new ATOM 601 N LEU A 65 1.347 6.734 4.730 1.00 0.00 N ATOM 602 CA LEU A 65 1.249 8.084 5.258 1.00 0.00 C ATOM 603 C LEU A 65 2.609 8.803 5.288 1.00 0.00 C ATOM 604 O LEU A 65 2.640 10.027 5.146 1.00 0.00 O ATOM 605 CB LEU A 65 0.639 8.023 6.664 1.00 0.00 C ATOM 606 CG LEU A 65 -0.833 7.566 6.739 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.204 7.353 8.210 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.762 8.624 6.158 1.00 0.00 C ATOM 0 H LEU A 65 1.168 6.010 5.426 1.00 0.00 H new ATOM 0 HA LEU A 65 0.608 8.665 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.241 7.347 7.271 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.716 9.012 7.116 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.943 6.645 6.166 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.243 7.029 8.280 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.556 6.590 8.642 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.078 8.288 8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.793 8.278 6.223 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.655 9.551 6.721 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.504 8.801 5.114 1.00 0.00 H new ATOM 620 N ASN A 66 3.705 8.065 5.505 1.00 0.00 N ATOM 621 CA ASN A 66 5.049 8.579 5.781 1.00 0.00 C ATOM 622 C ASN A 66 5.938 8.513 4.542 1.00 0.00 C ATOM 623 O ASN A 66 6.443 9.537 4.091 1.00 0.00 O ATOM 624 CB ASN A 66 5.737 7.764 6.890 1.00 0.00 C ATOM 625 CG ASN A 66 5.257 8.103 8.298 1.00 0.00 C ATOM 626 OD1 ASN A 66 5.960 8.758 9.060 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.065 7.640 8.648 1.00 0.00 N ATOM 0 H ASN A 66 3.675 7.046 5.492 1.00 0.00 H new ATOM 0 HA ASN A 66 4.923 9.615 6.094 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.568 6.703 6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.813 7.930 6.834 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.700 7.825 9.583 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.513 7.099 7.983 1.00 0.00 H new ATOM 634 N GLY A 67 6.168 7.298 4.035 1.00 0.00 N ATOM 635 CA GLY A 67 7.109 6.959 2.980 1.00 0.00 C ATOM 636 C GLY A 67 7.833 5.651 3.311 1.00 0.00 C ATOM 637 O GLY A 67 7.516 4.979 4.290 1.00 0.00 O ATOM 0 H GLY A 67 5.667 6.478 4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.581 6.860 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.835 7.763 2.859 1.00 0.00 H new ATOM 641 N GLN A 68 8.819 5.313 2.481 1.00 0.00 N ATOM 642 CA GLN A 68 9.833 4.276 2.659 1.00 0.00 C ATOM 643 C GLN A 68 11.028 4.802 1.842 1.00 0.00 C ATOM 644 O GLN A 68 10.819 5.701 1.033 1.00 0.00 O ATOM 645 CB GLN A 68 9.332 2.901 2.143 1.00 0.00 C ATOM 646 CG GLN A 68 10.385 1.789 2.144 1.00 0.00 C ATOM 647 CD GLN A 68 11.076 1.487 3.464 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.683 2.367 4.069 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.059 0.223 3.875 1.00 0.00 N ATOM 0 H GLN A 68 8.938 5.799 1.592 1.00 0.00 H new ATOM 0 HA GLN A 68 10.089 4.101 3.704 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.489 2.584 2.757 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.957 3.025 1.127 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.909 0.873 1.795 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.151 2.049 1.413 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.543 -0.479 3.345 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.562 -0.045 4.721 1.00 0.00 H new ATOM 658 N GLY A 69 12.245 4.279 2.028 1.00 0.00 N ATOM 659 CA GLY A 69 13.477 4.680 1.334 1.00 0.00 C ATOM 660 C GLY A 69 13.291 5.479 0.030 1.00 0.00 C ATOM 661 O GLY A 69 13.386 6.704 0.053 1.00 0.00 O ATOM 0 H GLY A 69 12.407 3.528 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.078 5.277 2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 69 14.051 3.782 1.107 1.00 0.00 H new ATOM 665 N GLY A 70 13.032 4.814 -1.105 1.00 0.00 N ATOM 666 CA GLY A 70 12.812 5.478 -2.389 1.00 0.00 C ATOM 667 C GLY A 70 11.330 5.692 -2.719 1.00 0.00 C ATOM 668 O GLY A 70 10.972 5.783 -3.892 1.00 0.00 O ATOM 0 H GLY A 70 12.970 3.797 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.318 6.444 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.270 4.884 -3.180 1.00 0.00 H new ATOM 672 N MET A 71 10.461 5.774 -1.708 1.00 0.00 N ATOM 673 CA MET A 71 9.023 5.965 -1.856 1.00 0.00 C ATOM 674 C MET A 71 8.649 7.349 -1.315 1.00 0.00 C ATOM 675 O MET A 71 8.969 7.640 -0.165 1.00 0.00 O ATOM 676 CB MET A 71 8.315 4.869 -1.058 1.00 0.00 C ATOM 677 CG MET A 71 6.789 4.940 -1.132 1.00 0.00 C ATOM 678 SD MET A 71 5.971 3.524 -0.354 1.00 0.00 S ATOM 679 CE MET A 71 4.415 4.312 0.140 1.00 0.00 C ATOM 0 H MET A 71 10.753 5.707 -0.733 1.00 0.00 H new ATOM 0 HA MET A 71 8.724 5.905 -2.902 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.642 3.896 -1.425 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.622 4.936 -0.014 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.450 5.857 -0.650 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.485 4.998 -2.177 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.765 3.573 0.608 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.622 5.114 0.849 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.921 4.724 -0.740 1.00 0.00 H new ATOM 689 N PRO A 72 7.952 8.198 -2.092 1.00 0.00 N ATOM 690 CA PRO A 72 7.692 9.583 -1.723 1.00 0.00 C ATOM 691 C PRO A 72 6.889 9.699 -0.431 1.00 0.00 C ATOM 692 O PRO A 72 7.167 10.563 0.397 1.00 0.00 O ATOM 693 CB PRO A 72 6.961 10.208 -2.918 1.00 0.00 C ATOM 694 CG PRO A 72 6.359 9.007 -3.648 1.00 0.00 C ATOM 695 CD PRO A 72 7.394 7.913 -3.401 1.00 0.00 C ATOM 0 HA PRO A 72 8.623 10.110 -1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.190 10.907 -2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.645 10.764 -3.559 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.382 8.738 -3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.225 9.205 -4.711 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.935 6.925 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.168 7.924 -4.169 1.00 0.00 H new ATOM 703 N GLY A 73 5.890 8.831 -0.268 1.00 0.00 N ATOM 704 CA GLY A 73 5.062 8.811 0.919 1.00 0.00 C ATOM 705 C GLY A 73 3.978 9.878 0.872 1.00 0.00 C ATOM 706 O GLY A 73 4.011 10.804 0.064 1.00 0.00 O ATOM 0 H GLY A 73 5.639 8.125 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.601 7.829 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.686 8.965 1.799 1.00 0.00 H new ATOM 710 N GLY A 74 2.957 9.693 1.707 1.00 0.00 N ATOM 711 CA GLY A 74 1.766 10.521 1.707 1.00 0.00 C ATOM 712 C GLY A 74 1.036 10.461 0.370 1.00 0.00 C ATOM 713 O GLY A 74 0.278 11.368 0.035 1.00 0.00 O ATOM 0 H GLY A 74 2.939 8.953 2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.096 10.194 2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.041 11.553 1.925 1.00 0.00 H new ATOM 717 N ILE A 75 1.233 9.367 -0.372 1.00 0.00 N ATOM 718 CA ILE A 75 0.551 9.120 -1.631 1.00 0.00 C ATOM 719 C ILE A 75 -0.947 9.003 -1.379 1.00 0.00 C ATOM 720 O ILE A 75 -1.739 9.435 -2.219 1.00 0.00 O ATOM 721 CB ILE A 75 1.142 7.863 -2.297 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.483 8.187 -2.973 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.201 7.209 -3.310 1.00 0.00 C ATOM 724 CD1 ILE A 75 2.376 8.952 -4.299 1.00 0.00 C ATOM 0 H ILE A 75 1.879 8.624 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 75 0.701 9.951 -2.320 1.00 0.00 H new ATOM 0 HB ILE A 75 1.293 7.143 -1.492 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.089 8.773 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.017 7.254 -3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.682 6.330 -3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.721 6.910 -2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -0.030 7.920 -4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 75 3.375 9.133 -4.696 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.802 8.362 -5.014 1.00 0.00 H new ATOM 0 HD13 ILE A 75 1.875 9.905 -4.130 1.00 0.00 H new ATOM 736 N ALA A 76 -1.326 8.428 -0.231 1.00 0.00 N ATOM 737 CA ALA A 76 -2.702 8.351 0.212 1.00 0.00 C ATOM 738 C ALA A 76 -2.752 8.806 1.663 1.00 0.00 C ATOM 739 O ALA A 76 -1.771 8.597 2.378 1.00 0.00 O ATOM 740 CB ALA A 76 -3.216 6.918 0.050 1.00 0.00 C ATOM 0 H ALA A 76 -0.666 8.000 0.418 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.345 8.996 -0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.252 6.863 0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.157 6.627 -0.999 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.605 6.242 0.649 1.00 0.00 H new ATOM 746 N LYS A 77 -3.850 9.442 2.095 1.00 0.00 N ATOM 747 CA LYS A 77 -3.965 9.985 3.448 1.00 0.00 C ATOM 748 C LYS A 77 -5.384 9.884 4.022 1.00 0.00 C ATOM 749 O LYS A 77 -6.376 9.849 3.299 1.00 0.00 O ATOM 750 CB LYS A 77 -3.376 11.413 3.503 1.00 0.00 C ATOM 751 CG LYS A 77 -1.955 11.410 4.096 1.00 0.00 C ATOM 752 CD LYS A 77 -1.112 12.617 3.663 1.00 0.00 C ATOM 753 CE LYS A 77 0.324 12.534 4.217 1.00 0.00 C ATOM 754 NZ LYS A 77 0.429 12.863 5.653 1.00 0.00 N ATOM 0 H LYS A 77 -4.677 9.592 1.517 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.367 9.359 4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.353 11.838 2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.022 12.052 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.023 11.395 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.446 10.494 3.796 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.080 12.668 2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.585 13.535 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.708 11.527 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.962 13.213 3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.421 12.786 5.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.093 13.834 5.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.153 12.200 6.204 1.00 0.00 H new ATOM 768 N GLY A 78 -5.470 9.802 5.354 1.00 0.00 N ATOM 769 CA GLY A 78 -6.725 9.618 6.069 1.00 0.00 C ATOM 770 C GLY A 78 -7.396 8.304 5.668 1.00 0.00 C ATOM 771 O GLY A 78 -6.717 7.294 5.468 1.00 0.00 O ATOM 0 H GLY A 78 -4.657 9.863 5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.540 9.623 7.143 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.394 10.452 5.857 1.00 0.00 H new ATOM 775 N ALA A 79 -8.724 8.347 5.500 1.00 0.00 N ATOM 776 CA ALA A 79 -9.552 7.204 5.131 1.00 0.00 C ATOM 777 C ALA A 79 -8.980 6.444 3.934 1.00 0.00 C ATOM 778 O ALA A 79 -9.100 5.226 3.859 1.00 0.00 O ATOM 779 CB ALA A 79 -10.978 7.674 4.834 1.00 0.00 C ATOM 0 H ALA A 79 -9.262 9.205 5.622 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.564 6.513 5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.593 6.818 4.559 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.396 8.151 5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.962 8.388 4.011 1.00 0.00 H new ATOM 785 N GLU A 80 -8.355 7.164 3.001 1.00 0.00 N ATOM 786 CA GLU A 80 -7.649 6.592 1.870 1.00 0.00 C ATOM 787 C GLU A 80 -6.592 5.594 2.364 1.00 0.00 C ATOM 788 O GLU A 80 -6.613 4.419 1.995 1.00 0.00 O ATOM 789 CB GLU A 80 -7.032 7.766 1.101 1.00 0.00 C ATOM 790 CG GLU A 80 -6.654 7.521 -0.363 1.00 0.00 C ATOM 791 CD GLU A 80 -5.800 8.668 -0.885 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.548 9.619 -0.109 1.00 0.00 O ATOM 793 OE2 GLU A 80 -5.341 8.558 -2.042 1.00 0.00 O ATOM 0 H GLU A 80 -8.329 8.184 3.018 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.313 6.032 1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.735 8.598 1.134 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.136 8.085 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.108 6.582 -0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.556 7.425 -0.968 1.00 0.00 H new ATOM 800 N ALA A 81 -5.671 6.048 3.221 1.00 0.00 N ATOM 801 CA ALA A 81 -4.579 5.225 3.700 1.00 0.00 C ATOM 802 C ALA A 81 -5.109 4.123 4.615 1.00 0.00 C ATOM 803 O ALA A 81 -4.637 2.992 4.533 1.00 0.00 O ATOM 804 CB ALA A 81 -3.553 6.111 4.402 1.00 0.00 C ATOM 0 H ALA A 81 -5.670 6.997 3.596 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.086 4.734 2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.729 5.496 4.764 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.171 6.852 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -4.025 6.618 5.244 1.00 0.00 H new ATOM 810 N GLU A 82 -6.094 4.435 5.466 1.00 0.00 N ATOM 811 CA GLU A 82 -6.746 3.427 6.298 1.00 0.00 C ATOM 812 C GLU A 82 -7.304 2.305 5.425 1.00 0.00 C ATOM 813 O GLU A 82 -7.006 1.131 5.647 1.00 0.00 O ATOM 814 CB GLU A 82 -7.863 4.059 7.132 1.00 0.00 C ATOM 815 CG GLU A 82 -7.308 4.950 8.246 1.00 0.00 C ATOM 816 CD GLU A 82 -8.446 5.541 9.066 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.086 6.477 8.539 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.666 5.033 10.185 1.00 0.00 O ATOM 0 H GLU A 82 -6.455 5.381 5.594 1.00 0.00 H new ATOM 0 HA GLU A 82 -6.006 3.007 6.979 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.511 4.649 6.484 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.479 3.273 7.569 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.649 4.369 8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.707 5.751 7.815 1.00 0.00 H new ATOM 825 N ALA A 83 -8.108 2.680 4.427 1.00 0.00 N ATOM 826 CA ALA A 83 -8.694 1.751 3.480 1.00 0.00 C ATOM 827 C ALA A 83 -7.601 0.881 2.873 1.00 0.00 C ATOM 828 O ALA A 83 -7.700 -0.344 2.955 1.00 0.00 O ATOM 829 CB ALA A 83 -9.491 2.504 2.412 1.00 0.00 C ATOM 0 H ALA A 83 -8.369 3.652 4.259 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.395 1.096 3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.923 1.791 1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.289 3.074 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.829 3.184 1.876 1.00 0.00 H new ATOM 835 N VAL A 84 -6.552 1.503 2.308 1.00 0.00 N ATOM 836 CA VAL A 84 -5.411 0.747 1.805 1.00 0.00 C ATOM 837 C VAL A 84 -4.932 -0.247 2.858 1.00 0.00 C ATOM 838 O VAL A 84 -4.965 -1.442 2.616 1.00 0.00 O ATOM 839 CB VAL A 84 -4.226 1.632 1.380 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.041 0.727 1.015 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.498 2.499 0.152 1.00 0.00 C ATOM 0 H VAL A 84 -6.478 2.514 2.193 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.765 0.228 0.914 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.031 2.292 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.194 1.342 0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.762 0.126 1.881 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.325 0.070 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.612 3.091 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.740 1.861 -0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.336 3.165 0.355 1.00 0.00 H new ATOM 851 N ALA A 85 -4.427 0.242 3.992 1.00 0.00 N ATOM 852 CA ALA A 85 -3.755 -0.570 4.995 1.00 0.00 C ATOM 853 C ALA A 85 -4.617 -1.757 5.413 1.00 0.00 C ATOM 854 O ALA A 85 -4.137 -2.889 5.429 1.00 0.00 O ATOM 855 CB ALA A 85 -3.423 0.306 6.196 1.00 0.00 C ATOM 0 H ALA A 85 -4.477 1.230 4.239 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.836 -0.974 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -2.919 -0.293 6.955 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -2.770 1.120 5.883 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.343 0.718 6.611 1.00 0.00 H new ATOM 861 N ALA A 86 -5.888 -1.501 5.732 1.00 0.00 N ATOM 862 CA ALA A 86 -6.831 -2.543 6.102 1.00 0.00 C ATOM 863 C ALA A 86 -6.938 -3.584 4.986 1.00 0.00 C ATOM 864 O ALA A 86 -6.707 -4.769 5.213 1.00 0.00 O ATOM 865 CB ALA A 86 -8.193 -1.917 6.411 1.00 0.00 C ATOM 0 H ALA A 86 -6.286 -0.562 5.739 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.475 -3.053 6.997 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.899 -2.700 6.688 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.091 -1.212 7.236 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.561 -1.393 5.529 1.00 0.00 H new ATOM 871 N TRP A 87 -7.264 -3.137 3.773 1.00 0.00 N ATOM 872 CA TRP A 87 -7.376 -4.001 2.603 1.00 0.00 C ATOM 873 C TRP A 87 -6.090 -4.803 2.380 1.00 0.00 C ATOM 874 O TRP A 87 -6.134 -5.986 2.072 1.00 0.00 O ATOM 875 CB TRP A 87 -7.716 -3.113 1.407 1.00 0.00 C ATOM 876 CG TRP A 87 -7.487 -3.680 0.044 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.295 -4.516 -0.642 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.389 -3.388 -0.861 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.613 -5.001 -1.742 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.451 -4.292 -1.954 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.305 -2.495 -0.850 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.434 -4.338 -2.914 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.461 -2.399 -1.968 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.616 -3.237 -3.067 1.00 0.00 C ATOM 0 H TRP A 87 -7.459 -2.155 3.576 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.165 -4.740 2.747 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.767 -2.833 1.483 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.134 -2.195 1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.311 -4.766 -0.374 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.928 -5.780 -2.320 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.120 -1.881 0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.292 -5.218 -3.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.675 -1.659 -1.975 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.116 -3.034 -4.003 1.00 0.00 H new ATOM 895 N LEU A 88 -4.932 -4.172 2.543 1.00 0.00 N ATOM 896 CA LEU A 88 -3.635 -4.801 2.358 1.00 0.00 C ATOM 897 C LEU A 88 -3.413 -5.882 3.414 1.00 0.00 C ATOM 898 O LEU A 88 -3.083 -7.019 3.085 1.00 0.00 O ATOM 899 CB LEU A 88 -2.538 -3.729 2.367 1.00 0.00 C ATOM 900 CG LEU A 88 -1.681 -3.746 1.099 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.722 -4.918 1.044 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.410 -3.559 -0.208 1.00 0.00 C ATOM 0 H LEU A 88 -4.871 -3.190 2.813 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.598 -5.299 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.997 -2.747 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.897 -3.879 3.235 1.00 0.00 H new ATOM 0 HG LEU A 88 -1.094 -2.834 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.144 -4.872 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.046 -4.875 1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.285 -5.851 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.696 -3.590 -1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -3.143 -4.356 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.919 -2.595 -0.206 1.00 0.00 H new ATOM 914 N ALA A 89 -3.645 -5.549 4.681 1.00 0.00 N ATOM 915 CA ALA A 89 -3.610 -6.502 5.783 1.00 0.00 C ATOM 916 C ALA A 89 -4.574 -7.660 5.532 1.00 0.00 C ATOM 917 O ALA A 89 -4.257 -8.803 5.847 1.00 0.00 O ATOM 918 CB ALA A 89 -3.912 -5.797 7.102 1.00 0.00 C ATOM 0 H ALA A 89 -3.865 -4.597 4.973 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.607 -6.923 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.883 -6.521 7.916 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.167 -5.021 7.279 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.903 -5.345 7.054 1.00 0.00 H new ATOM 924 N GLU A 90 -5.731 -7.373 4.937 1.00 0.00 N ATOM 925 CA GLU A 90 -6.735 -8.359 4.574 1.00 0.00 C ATOM 926 C GLU A 90 -6.283 -9.183 3.354 1.00 0.00 C ATOM 927 O GLU A 90 -6.737 -10.310 3.171 1.00 0.00 O ATOM 928 CB GLU A 90 -8.040 -7.600 4.285 1.00 0.00 C ATOM 929 CG GLU A 90 -9.274 -8.491 4.069 1.00 0.00 C ATOM 930 CD GLU A 90 -10.147 -7.955 2.939 1.00 0.00 C ATOM 931 OE1 GLU A 90 -9.682 -8.026 1.780 1.00 0.00 O ATOM 932 OE2 GLU A 90 -11.256 -7.472 3.254 1.00 0.00 O ATOM 0 H GLU A 90 -5.998 -6.420 4.689 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.886 -9.069 5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.240 -6.922 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.896 -6.983 3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.956 -9.507 3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.856 -8.541 4.989 1.00 0.00 H new ATOM 939 N LYS A 91 -5.375 -8.657 2.524 1.00 0.00 N ATOM 940 CA LYS A 91 -5.097 -9.206 1.205 1.00 0.00 C ATOM 941 C LYS A 91 -4.465 -10.602 1.326 1.00 0.00 C ATOM 942 O LYS A 91 -4.616 -11.456 0.456 1.00 0.00 O ATOM 943 CB LYS A 91 -4.173 -8.196 0.494 1.00 0.00 C ATOM 944 CG LYS A 91 -4.086 -8.305 -1.031 1.00 0.00 C ATOM 945 CD LYS A 91 -3.514 -9.672 -1.414 1.00 0.00 C ATOM 946 CE LYS A 91 -2.542 -9.662 -2.578 1.00 0.00 C ATOM 947 NZ LYS A 91 -3.209 -9.846 -3.885 1.00 0.00 N ATOM 0 H LYS A 91 -4.814 -7.837 2.755 1.00 0.00 H new ATOM 0 HA LYS A 91 -6.008 -9.344 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.510 -7.190 0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.168 -8.307 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.074 -8.176 -1.472 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.454 -7.510 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.010 -10.094 -0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.341 -10.339 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -1.998 -8.717 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -1.805 -10.453 -2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -2.497 -9.831 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.706 -10.759 -3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.893 -9.078 -4.037 1.00 0.00 H new ATOM 961 N LYS A 92 -3.701 -10.790 2.395 1.00 0.00 N ATOM 962 CA LYS A 92 -2.505 -11.606 2.454 1.00 0.00 C ATOM 963 C LYS A 92 -2.759 -13.115 2.353 1.00 0.00 C ATOM 964 O LYS A 92 -3.766 -13.592 2.918 1.00 0.00 O ATOM 965 CB LYS A 92 -1.877 -11.269 3.790 1.00 0.00 C ATOM 966 CG LYS A 92 -2.789 -11.667 4.979 1.00 0.00 C ATOM 967 CD LYS A 92 -2.321 -11.068 6.305 1.00 0.00 C ATOM 968 CE LYS A 92 -3.360 -11.215 7.425 1.00 0.00 C ATOM 969 NZ LYS A 92 -3.015 -10.349 8.573 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.887 -13.788 1.759 1.00 0.00 O ATOM 0 H LYS A 92 -3.915 -10.351 3.291 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.868 -11.387 1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.920 -11.782 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.671 -10.200 3.834 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.808 -11.339 4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -2.815 -12.753 5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.394 -11.553 6.610 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.096 -10.011 6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.348 -10.952 7.048 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.409 -12.255 7.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -3.729 -10.462 9.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -2.081 -10.619 8.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -2.992 -9.356 8.264 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.335 1.882 -1.986 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.822 0.438 -0.161 1.00 0.00 C HETATM 987 CHB HEC A 93 2.954 0.443 0.048 1.00 0.00 C HETATM 988 CHC HEC A 93 3.001 3.808 -3.550 1.00 0.00 C HETATM 989 CHD HEC A 93 7.753 2.996 -4.281 1.00 0.00 C HETATM 990 NA HEC A 93 5.379 0.701 -0.315 1.00 0.00 N HETATM 991 C1A HEC A 93 6.513 0.252 0.246 1.00 0.00 C HETATM 992 C2A HEC A 93 6.163 -0.581 1.361 1.00 0.00 C HETATM 993 C3A HEC A 93 4.788 -0.629 1.427 1.00 0.00 C HETATM 994 C4A HEC A 93 4.294 0.199 0.347 1.00 0.00 C HETATM 995 CMA HEC A 93 3.963 -1.363 2.454 1.00 0.00 C HETATM 996 CAA HEC A 93 7.190 -1.302 2.193 1.00 0.00 C HETATM 997 CBA HEC A 93 7.924 -2.373 1.396 1.00 0.00 C HETATM 998 CGA HEC A 93 9.305 -2.630 1.979 1.00 0.00 C HETATM 999 O1A HEC A 93 10.061 -1.640 2.105 1.00 0.00 O HETATM 1000 O2A HEC A 93 9.565 -3.805 2.310 1.00 0.00 O HETATM 1001 NB HEC A 93 3.362 2.064 -1.808 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.584 1.354 -0.938 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.220 1.685 -1.222 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.233 2.739 -2.112 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.597 2.922 -2.543 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.045 0.880 -0.727 1.00 0.00 C HETATM 1007 CAB HEC A 93 0.036 3.414 -2.717 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.900 4.079 -1.700 1.00 0.00 C HETATM 1009 NC HEC A 93 5.382 3.214 -3.602 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.296 3.880 -4.041 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.682 4.652 -5.198 1.00 0.00 C HETATM 1012 C3C HEC A 93 6.023 4.413 -5.426 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.459 3.492 -4.399 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.723 5.413 -6.083 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.854 4.918 -6.593 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.043 6.435 -6.644 1.00 0.00 C HETATM 1017 ND HEC A 93 7.418 1.731 -2.189 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.163 2.202 -3.220 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.513 1.726 -3.039 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.563 1.105 -1.807 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.206 1.073 -1.320 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.596 1.816 -4.085 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.748 0.483 -1.082 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.023 1.329 -0.974 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.961 1.253 -2.160 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.117 0.139 -2.702 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.518 2.327 -2.475 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.289 1.267 -4.975 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.766 2.861 -4.344 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.517 1.385 -3.693 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 3.001 4.721 -6.517 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.197 6.162 -5.490 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.278 5.906 -6.881 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.115 -0.139 -1.109 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.051 0.860 0.363 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.881 1.336 -1.077 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.194 -2.427 2.414 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.194 -0.979 3.448 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.904 -1.214 2.244 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.735 2.370 -0.827 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.568 1.020 -0.082 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.070 6.920 -6.721 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.545 6.770 -5.736 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.649 6.697 -7.511 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.277 3.327 -1.007 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.353 4.842 -1.146 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.737 4.542 -2.224 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.345 -3.297 1.400 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 8.016 -2.060 0.356 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.428 0.222 -0.073 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.002 -0.449 -1.587 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.911 -0.583 2.582 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.702 -1.761 3.053 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.478 3.242 -5.057 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.254 4.480 -3.972 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.179 -0.091 0.598 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.610 0.052 0.486 1.00 0.00 H new HETATM 0 H2D HEC A 93 14.119 2.174 -3.234 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.529 -3.896 2.464 1.00 0.00 H new