USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (26 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 1 ALA H3 : A 1 ALA N : A 0 DOA C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ -126:sc= 0 (180deg=-0.193) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -114:sc=-0.00088 (180deg=-0.297) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.214 7.394 2.061 1.00 0.00 N ATOM 2 CA ALA A 1 -0.311 7.476 3.465 1.00 0.00 C ATOM 3 C ALA A 1 -0.392 6.086 4.120 1.00 0.00 C ATOM 4 O ALA A 1 -1.435 5.665 4.588 1.00 0.00 O ATOM 5 CB ALA A 1 -1.693 8.137 3.366 1.00 0.00 C ATOM 0 H1 ALA A 1 1.029 8.032 1.957 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.510 6.418 1.858 1.00 0.00 H new ATOM 0 HA ALA A 1 0.356 8.059 4.100 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.127 8.224 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.591 9.129 2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.344 7.528 2.739 1.00 0.00 H new ATOM 11 N LEU A 2 0.722 5.389 4.151 1.00 0.00 N ATOM 12 CA LEU A 2 0.789 4.020 4.773 1.00 0.00 C ATOM 13 C LEU A 2 0.159 2.956 3.859 1.00 0.00 C ATOM 14 O LEU A 2 -0.705 2.203 4.270 1.00 0.00 O ATOM 15 CB LEU A 2 0.036 4.122 6.113 1.00 0.00 C ATOM 16 CG LEU A 2 0.792 3.361 7.214 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.920 1.882 6.837 1.00 0.00 C ATOM 18 CD2 LEU A 2 2.189 3.967 7.395 1.00 0.00 C ATOM 0 H LEU A 2 1.607 5.717 3.764 1.00 0.00 H new ATOM 0 HA LEU A 2 1.823 3.709 4.924 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.074 5.169 6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.969 3.714 6.004 1.00 0.00 H new ATOM 0 HG LEU A 2 0.236 3.444 8.148 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.457 1.351 7.623 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.073 1.449 6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.468 1.792 5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.722 3.425 8.176 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.742 3.892 6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.097 5.015 7.679 1.00 0.00 H new ATOM 30 N TRP A 3 0.604 2.874 2.628 1.00 0.00 N ATOM 31 CA TRP A 3 0.058 1.840 1.691 1.00 0.00 C ATOM 32 C TRP A 3 1.196 0.986 1.137 1.00 0.00 C ATOM 33 O TRP A 3 1.078 -0.212 1.038 1.00 0.00 O ATOM 34 CB TRP A 3 -0.634 2.622 0.576 1.00 0.00 C ATOM 35 CG TRP A 3 0.365 3.104 -0.421 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.974 4.290 -0.362 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.890 2.435 -1.596 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.852 4.403 -1.407 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.837 3.287 -2.206 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.645 1.192 -2.181 1.00 0.00 C ATOM 41 CZ2 TRP A 3 2.520 2.918 -3.357 1.00 0.00 C ATOM 42 CZ3 TRP A 3 1.330 0.812 -3.345 1.00 0.00 C ATOM 43 CH2 TRP A 3 2.265 1.677 -3.929 1.00 0.00 C ATOM 0 H TRP A 3 1.323 3.479 2.231 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.636 1.161 2.185 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.372 1.989 0.083 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.173 3.470 0.999 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.801 5.043 0.392 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.445 5.217 -1.571 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.074 0.520 -1.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.241 3.587 -3.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.136 -0.151 -3.793 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.789 1.379 -4.825 1.00 0.00 H new ATOM 54 N LYS A 4 2.297 1.597 0.772 1.00 0.00 N ATOM 55 CA LYS A 4 3.432 0.829 0.224 1.00 0.00 C ATOM 56 C LYS A 4 3.914 -0.202 1.251 1.00 0.00 C ATOM 57 O LYS A 4 4.530 -1.194 0.909 1.00 0.00 O ATOM 58 CB LYS A 4 4.486 1.877 -0.113 1.00 0.00 C ATOM 59 CG LYS A 4 5.125 2.428 1.162 1.00 0.00 C ATOM 60 CD LYS A 4 5.278 3.954 1.056 1.00 0.00 C ATOM 61 CE LYS A 4 5.515 4.365 -0.406 1.00 0.00 C ATOM 62 NZ LYS A 4 6.261 5.654 -0.337 1.00 0.00 N ATOM 0 H LYS A 4 2.448 2.604 0.835 1.00 0.00 H new ATOM 0 HA LYS A 4 3.176 0.250 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.253 1.437 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.030 2.690 -0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.510 2.175 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.100 1.966 1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.382 4.444 1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.112 4.287 1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.088 3.607 -0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.572 4.485 -0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.457 5.994 -1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.689 6.360 0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.158 5.509 0.168 1.00 0.00 H new ATOM 76 N THR A 5 3.581 0.004 2.503 1.00 0.00 N ATOM 77 CA THR A 5 3.949 -0.976 3.556 1.00 0.00 C ATOM 78 C THR A 5 2.843 -2.057 3.645 1.00 0.00 C ATOM 79 O THR A 5 2.874 -2.908 4.509 1.00 0.00 O ATOM 80 CB THR A 5 4.052 -0.140 4.844 1.00 0.00 C ATOM 81 OG1 THR A 5 5.414 -0.059 5.242 1.00 0.00 O ATOM 82 CG2 THR A 5 3.236 -0.782 5.963 1.00 0.00 C ATOM 0 H THR A 5 3.065 0.819 2.836 1.00 0.00 H new ATOM 0 HA THR A 5 4.883 -1.504 3.363 1.00 0.00 H new ATOM 0 HB THR A 5 3.659 0.858 4.650 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.484 0.474 6.061 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.320 -0.178 6.867 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.190 -0.842 5.662 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.615 -1.785 6.160 1.00 0.00 H new ATOM 90 N LEU A 6 1.875 -2.022 2.743 1.00 0.00 N ATOM 91 CA LEU A 6 0.768 -3.040 2.730 1.00 0.00 C ATOM 92 C LEU A 6 1.057 -4.033 1.612 1.00 0.00 C ATOM 93 O LEU A 6 0.839 -5.220 1.746 1.00 0.00 O ATOM 94 CB LEU A 6 -0.517 -2.275 2.412 1.00 0.00 C ATOM 95 CG LEU A 6 -1.023 -1.529 3.646 1.00 0.00 C ATOM 96 CD1 LEU A 6 0.125 -0.768 4.316 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.099 -0.545 3.201 1.00 0.00 C ATOM 0 H LEU A 6 1.809 -1.319 2.007 1.00 0.00 H new ATOM 0 HA LEU A 6 0.681 -3.573 3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.334 -1.567 1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.281 -2.969 2.062 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.430 -2.240 4.365 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.251 -0.242 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.900 -1.472 4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.544 -0.048 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.475 -0.001 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.674 0.160 2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.918 -1.089 2.731 1.00 0.00 H new ATOM 109 N LEU A 7 1.590 -3.542 0.521 1.00 0.00 N ATOM 110 CA LEU A 7 1.965 -4.449 -0.608 1.00 0.00 C ATOM 111 C LEU A 7 3.488 -4.476 -0.717 1.00 0.00 C ATOM 112 O LEU A 7 4.054 -4.463 -1.796 1.00 0.00 O ATOM 113 CB LEU A 7 1.322 -3.912 -1.912 1.00 0.00 C ATOM 114 CG LEU A 7 1.472 -2.383 -2.100 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.419 -1.644 -1.277 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.872 -1.895 -1.700 1.00 0.00 C ATOM 0 H LEU A 7 1.782 -2.553 0.363 1.00 0.00 H new ATOM 0 HA LEU A 7 1.605 -5.463 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.774 -4.419 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.262 -4.167 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 7 1.328 -2.169 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.535 -0.569 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.576 -1.947 -1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.545 -1.887 -0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.937 -0.817 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.054 -2.130 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.621 -2.391 -2.318 1.00 0.00 H new ATOM 128 N LYS A 8 4.151 -4.531 0.414 1.00 0.00 N ATOM 129 CA LYS A 8 5.635 -4.573 0.434 1.00 0.00 C ATOM 130 C LYS A 8 6.154 -5.808 -0.320 1.00 0.00 C ATOM 131 O LYS A 8 7.334 -5.926 -0.587 1.00 0.00 O ATOM 132 CB LYS A 8 6.004 -4.664 1.921 1.00 0.00 C ATOM 133 CG LYS A 8 5.186 -5.782 2.590 1.00 0.00 C ATOM 134 CD LYS A 8 4.374 -5.211 3.758 1.00 0.00 C ATOM 135 CE LYS A 8 2.872 -5.431 3.506 1.00 0.00 C ATOM 136 NZ LYS A 8 2.430 -6.400 4.551 1.00 0.00 N ATOM 0 H LYS A 8 3.713 -4.549 1.335 1.00 0.00 H new ATOM 0 HA LYS A 8 6.075 -3.702 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.070 -4.865 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.807 -3.712 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.517 -6.240 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.852 -6.566 2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.670 -5.694 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.581 -4.147 3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.320 -4.494 3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.696 -5.825 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.415 -6.594 4.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.965 -7.286 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.601 -5.996 5.494 1.00 0.00 H new ATOM 150 N LYS A 9 5.266 -6.721 -0.651 1.00 0.00 N ATOM 151 CA LYS A 9 5.653 -7.977 -1.378 1.00 0.00 C ATOM 152 C LYS A 9 4.445 -8.923 -1.408 1.00 0.00 C ATOM 153 O LYS A 9 4.353 -9.805 -2.238 1.00 0.00 O ATOM 154 CB LYS A 9 6.796 -8.605 -0.562 1.00 0.00 C ATOM 155 CG LYS A 9 7.203 -9.949 -1.176 1.00 0.00 C ATOM 156 CD LYS A 9 6.815 -11.087 -0.227 1.00 0.00 C ATOM 157 CE LYS A 9 7.809 -11.150 0.940 1.00 0.00 C ATOM 158 NZ LYS A 9 7.509 -12.431 1.642 1.00 0.00 N ATOM 0 H LYS A 9 4.270 -6.646 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 9 5.964 -7.783 -2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.652 -7.931 -0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.480 -8.749 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.713 -10.083 -2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.277 -9.966 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.805 -10.929 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.810 -12.035 -0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.838 -11.129 0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.687 -10.297 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.151 -12.541 2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.525 -12.420 1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.641 -13.226 0.985 1.00 0.00 H new ATOM 172 N VAL A 10 3.524 -8.737 -0.491 1.00 0.00 N ATOM 173 CA VAL A 10 2.310 -9.595 -0.418 1.00 0.00 C ATOM 174 C VAL A 10 1.278 -9.217 -1.501 1.00 0.00 C ATOM 175 O VAL A 10 0.187 -9.757 -1.507 1.00 0.00 O ATOM 176 CB VAL A 10 1.724 -9.292 0.972 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.817 -9.379 2.045 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.126 -7.877 0.981 1.00 0.00 C ATOM 0 H VAL A 10 3.569 -8.009 0.222 1.00 0.00 H new ATOM 0 HA VAL A 10 2.552 -10.646 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 10 0.949 -10.027 1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.386 -9.162 3.022 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.242 -10.383 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.601 -8.654 1.825 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.711 -7.664 1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.906 -7.151 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.336 -7.811 0.233 1.00 0.00 H new ATOM 188 N LEU A 11 1.593 -8.292 -2.397 1.00 0.00 N ATOM 189 CA LEU A 11 0.604 -7.878 -3.445 1.00 0.00 C ATOM 190 C LEU A 11 -0.769 -7.703 -2.787 1.00 0.00 C ATOM 191 O LEU A 11 -1.714 -8.412 -3.089 1.00 0.00 O ATOM 192 CB LEU A 11 0.605 -9.014 -4.470 1.00 0.00 C ATOM 193 CG LEU A 11 1.795 -8.842 -5.420 1.00 0.00 C ATOM 194 CD1 LEU A 11 3.106 -9.005 -4.647 1.00 0.00 C ATOM 195 CD2 LEU A 11 1.720 -9.897 -6.521 1.00 0.00 C ATOM 0 H LEU A 11 2.492 -7.812 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 11 0.851 -6.931 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.667 -9.977 -3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.328 -9.011 -5.034 1.00 0.00 H new ATOM 0 HG LEU A 11 1.761 -7.846 -5.862 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.948 -8.882 -5.328 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.161 -8.251 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.144 -9.998 -4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.566 -9.777 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.751 -10.891 -6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.790 -9.777 -7.077 1.00 0.00 H new ATOM 207 N LYS A 12 -0.860 -6.770 -1.868 1.00 0.00 N ATOM 208 CA LYS A 12 -2.125 -6.516 -1.128 1.00 0.00 C ATOM 209 C LYS A 12 -2.690 -7.819 -0.537 1.00 0.00 C ATOM 210 O LYS A 12 -3.565 -8.445 -1.109 1.00 0.00 O ATOM 211 CB LYS A 12 -3.097 -5.917 -2.154 1.00 0.00 C ATOM 212 CG LYS A 12 -2.539 -4.605 -2.723 1.00 0.00 C ATOM 213 CD LYS A 12 -1.836 -3.811 -1.620 1.00 0.00 C ATOM 214 CE LYS A 12 -2.873 -3.151 -0.701 1.00 0.00 C ATOM 215 NZ LYS A 12 -3.322 -1.926 -1.425 1.00 0.00 N ATOM 0 H LYS A 12 -0.087 -6.162 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.964 -5.841 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.265 -6.628 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.063 -5.734 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.839 -4.818 -3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.347 -4.012 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.193 -4.472 -1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.194 -3.049 -2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.710 -3.822 -0.508 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.437 -2.898 0.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.022 -1.081 -0.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.899 -1.909 -2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.359 -1.932 -1.508 1.00 0.00 H new ATOM 229 N ALA A 13 -2.199 -8.227 0.608 1.00 0.00 N ATOM 230 CA ALA A 13 -2.706 -9.485 1.238 1.00 0.00 C ATOM 231 C ALA A 13 -3.848 -9.170 2.212 1.00 0.00 C ATOM 232 O ALA A 13 -3.689 -8.395 3.135 1.00 0.00 O ATOM 233 CB ALA A 13 -1.507 -10.074 1.984 1.00 0.00 C ATOM 0 H ALA A 13 -1.470 -7.744 1.133 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.104 -10.181 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.803 -11.002 2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.703 -10.277 1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.160 -9.363 2.734 1.00 0.00 H new HETATM 239 N NH2 A 14 -5.005 -9.750 2.044 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -4.854 4.612 3.252 1.00 0.00 N HETATM 244 CA DOA A 0 -5.000 3.062 3.647 1.00 0.00 C HETATM 245 C2 DOA A 0 -6.432 2.420 3.454 1.00 0.00 C HETATM 246 C3 DOA A 0 -7.157 2.616 2.063 1.00 0.00 C HETATM 247 C4 DOA A 0 -6.307 2.248 0.776 1.00 0.00 C HETATM 248 C5 DOA A 0 -6.315 3.334 -0.369 1.00 0.00 C HETATM 249 C6 DOA A 0 -5.789 4.783 -0.017 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.309 4.883 0.550 1.00 0.00 C HETATM 251 C8 DOA A 0 -3.165 4.987 -0.572 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.935 6.392 -1.268 1.00 0.00 C HETATM 253 C10 DOA A 0 -2.213 7.513 -0.424 1.00 0.00 C HETATM 254 CA2 DOA A 0 -0.690 7.263 -0.111 1.00 0.00 C HETATM 255 C DOA A 0 -0.499 6.596 1.251 1.00 0.00 C HETATM 256 O DOA A 0 -1.400 5.987 1.736 1.00 0.00 O HETATM 0 HA22 DOA A 0 -0.256 6.635 -0.889 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -0.153 8.211 -0.131 1.00 0.00 H new HETATM 0 H102 DOA A 0 -2.304 8.459 -0.958 1.00 0.00 H new HETATM 0 H101 DOA A 0 -2.744 7.628 0.521 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -4.286 2.490 3.055 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -4.712 2.947 4.692 1.00 0.00 H new HETATM 0 H92 DOA A 0 -2.354 6.227 -2.175 1.00 0.00 H new HETATM 0 H91 DOA A 0 -3.907 6.777 -1.578 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.223 4.680 -0.118 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.394 4.261 -1.352 1.00 0.00 H new HETATM 0 H72 DOA A 0 -4.242 5.756 1.200 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.112 4.008 1.170 1.00 0.00 H new HETATM 0 H62 DOA A 0 -5.852 5.396 -0.916 1.00 0.00 H new HETATM 0 H61 DOA A 0 -6.465 5.222 0.716 1.00 0.00 H new HETATM 0 H52 DOA A 0 -5.716 2.953 -1.196 1.00 0.00 H new HETATM 0 H51 DOA A 0 -7.338 3.429 -0.733 1.00 0.00 H new HETATM 0 H42 DOA A 0 -5.275 2.072 1.080 1.00 0.00 H new HETATM 0 H41 DOA A 0 -6.684 1.310 0.368 1.00 0.00 H new HETATM 0 H32 DOA A 0 -8.063 2.011 2.060 1.00 0.00 H new HETATM 0 H31 DOA A 0 -7.469 3.657 1.982 1.00 0.00 H new HETATM 0 H22 DOA A 0 -6.344 1.349 3.636 1.00 0.00 H new HETATM 0 H21 DOA A 0 -7.084 2.822 4.229 1.00 0.00 H new HETATM 0 H2 DOA A 0 -3.955 5.082 3.355 1.00 0.00 H new HETATM 0 H DOA A 0 -5.661 5.126 2.899 1.00 0.00 H new