USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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 H1 : A 1 ALA N : A 0 DOA C :(NH2R) 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+ 180:sc=-0.00619 (180deg=-0.00619) 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+ -167:sc= 0 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.099 7.594 2.085 1.00 0.00 N ATOM 2 CA ALA A 1 -0.930 7.252 3.156 1.00 0.00 C ATOM 3 C ALA A 1 -0.505 6.000 3.945 1.00 0.00 C ATOM 4 O ALA A 1 -1.347 5.295 4.472 1.00 0.00 O ATOM 5 CB ALA A 1 -2.274 6.945 2.506 1.00 0.00 C ATOM 0 H2 ALA A 1 -0.209 8.441 1.566 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.005 8.109 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.004 6.701 3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.615 7.816 1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.166 6.098 1.829 1.00 0.00 H new ATOM 11 N LEU A 2 0.773 5.688 4.010 1.00 0.00 N ATOM 12 CA LEU A 2 1.202 4.445 4.743 1.00 0.00 C ATOM 13 C LEU A 2 0.521 3.252 4.063 1.00 0.00 C ATOM 14 O LEU A 2 -0.312 2.568 4.629 1.00 0.00 O ATOM 15 CB LEU A 2 0.728 4.621 6.196 1.00 0.00 C ATOM 16 CG LEU A 2 1.867 4.278 7.167 1.00 0.00 C ATOM 17 CD1 LEU A 2 2.369 2.855 6.899 1.00 0.00 C ATOM 18 CD2 LEU A 2 3.019 5.273 6.984 1.00 0.00 C ATOM 0 H LEU A 2 1.529 6.232 3.593 1.00 0.00 H new ATOM 0 HA LEU A 2 2.279 4.277 4.729 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.398 5.647 6.358 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.130 3.977 6.387 1.00 0.00 H new ATOM 0 HG LEU A 2 1.495 4.340 8.190 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.177 2.618 7.591 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.551 2.148 7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.736 2.786 5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.826 5.027 7.675 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.388 5.218 5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.663 6.283 7.187 1.00 0.00 H new ATOM 30 N TRP A 3 0.853 3.059 2.819 1.00 0.00 N ATOM 31 CA TRP A 3 0.232 1.979 1.996 1.00 0.00 C ATOM 32 C TRP A 3 1.302 1.085 1.363 1.00 0.00 C ATOM 33 O TRP A 3 1.111 -0.099 1.216 1.00 0.00 O ATOM 34 CB TRP A 3 -0.511 2.772 0.920 1.00 0.00 C ATOM 35 CG TRP A 3 0.469 3.295 -0.056 1.00 0.00 C ATOM 36 CD1 TRP A 3 1.209 4.394 0.115 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.855 2.734 -1.320 1.00 0.00 C ATOM 38 NE1 TRP A 3 2.008 4.570 -0.983 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.831 3.567 -1.904 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.443 1.602 -2.006 1.00 0.00 C ATOM 41 CZ2 TRP A 3 2.385 3.279 -3.143 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.997 1.298 -3.256 1.00 0.00 C ATOM 43 CH2 TRP A 3 1.966 2.140 -3.824 1.00 0.00 C ATOM 0 H TRP A 3 1.547 3.618 2.323 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.408 1.310 2.571 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.239 2.135 0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.066 3.593 1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.181 5.040 0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.655 5.350 -1.102 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.306 0.954 -1.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.132 3.930 -3.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.677 0.412 -3.785 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.387 1.904 -4.790 1.00 0.00 H new ATOM 54 N LYS A 4 2.415 1.647 0.964 1.00 0.00 N ATOM 55 CA LYS A 4 3.472 0.839 0.325 1.00 0.00 C ATOM 56 C LYS A 4 3.951 -0.268 1.270 1.00 0.00 C ATOM 57 O LYS A 4 4.481 -1.272 0.838 1.00 0.00 O ATOM 58 CB LYS A 4 4.558 1.840 -0.038 1.00 0.00 C ATOM 59 CG LYS A 4 5.305 2.306 1.211 1.00 0.00 C ATOM 60 CD LYS A 4 5.535 3.825 1.147 1.00 0.00 C ATOM 61 CE LYS A 4 5.649 4.288 -0.316 1.00 0.00 C ATOM 62 NZ LYS A 4 6.594 5.442 -0.290 1.00 0.00 N ATOM 0 H LYS A 4 2.629 2.640 1.059 1.00 0.00 H new ATOM 0 HA LYS A 4 3.131 0.309 -0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.259 1.385 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.114 2.698 -0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.732 2.053 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.261 1.788 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.712 4.345 1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.444 4.085 1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.023 3.487 -0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.678 4.584 -0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.720 5.809 -1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.209 6.192 0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.513 5.130 0.084 1.00 0.00 H new ATOM 76 N THR A 5 3.705 -0.118 2.551 1.00 0.00 N ATOM 77 CA THR A 5 4.075 -1.186 3.518 1.00 0.00 C ATOM 78 C THR A 5 2.896 -2.183 3.640 1.00 0.00 C ATOM 79 O THR A 5 2.873 -3.021 4.523 1.00 0.00 O ATOM 80 CB THR A 5 4.344 -0.466 4.839 1.00 0.00 C ATOM 81 OG1 THR A 5 5.297 -1.202 5.593 1.00 0.00 O ATOM 82 CG2 THR A 5 3.048 -0.359 5.620 1.00 0.00 C ATOM 0 H THR A 5 3.262 0.703 2.964 1.00 0.00 H new ATOM 0 HA THR A 5 4.950 -1.758 3.210 1.00 0.00 H new ATOM 0 HB THR A 5 4.735 0.532 4.642 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.471 -0.740 6.440 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.233 0.154 6.564 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.318 0.204 5.038 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.660 -1.358 5.820 1.00 0.00 H new ATOM 90 N LEU A 6 1.930 -2.093 2.738 1.00 0.00 N ATOM 91 CA LEU A 6 0.753 -3.024 2.734 1.00 0.00 C ATOM 92 C LEU A 6 0.927 -3.975 1.558 1.00 0.00 C ATOM 93 O LEU A 6 0.674 -5.151 1.658 1.00 0.00 O ATOM 94 CB LEU A 6 -0.490 -2.158 2.506 1.00 0.00 C ATOM 95 CG LEU A 6 -0.916 -1.459 3.795 1.00 0.00 C ATOM 96 CD1 LEU A 6 0.307 -0.892 4.519 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.862 -0.321 3.428 1.00 0.00 C ATOM 0 H LEU A 6 1.915 -1.397 1.993 1.00 0.00 H new ATOM 0 HA LEU A 6 0.665 -3.590 3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.283 -1.414 1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.307 -2.779 2.138 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.410 -2.171 4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.011 -0.396 5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.993 -1.703 4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.811 -0.173 3.874 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.180 0.194 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.348 0.382 2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.735 -0.725 2.914 1.00 0.00 H new ATOM 109 N LEU A 7 1.398 -3.451 0.450 1.00 0.00 N ATOM 110 CA LEU A 7 1.664 -4.295 -0.751 1.00 0.00 C ATOM 111 C LEU A 7 3.177 -4.301 -1.010 1.00 0.00 C ATOM 112 O LEU A 7 3.635 -4.335 -2.138 1.00 0.00 O ATOM 113 CB LEU A 7 0.888 -3.657 -1.929 1.00 0.00 C ATOM 114 CG LEU A 7 1.092 -2.121 -2.064 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.135 -1.374 -1.133 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.539 -1.698 -1.761 1.00 0.00 C ATOM 0 H LEU A 7 1.611 -2.461 0.329 1.00 0.00 H new ATOM 0 HA LEU A 7 1.340 -5.327 -0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.198 -4.137 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.175 -3.862 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 7 0.878 -1.861 -3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.289 -0.300 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.894 -1.620 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.327 -1.669 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.632 -0.617 -1.868 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.796 -1.985 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.216 -2.192 -2.458 1.00 0.00 H new ATOM 128 N LYS A 8 3.945 -4.255 0.051 1.00 0.00 N ATOM 129 CA LYS A 8 5.440 -4.233 -0.076 1.00 0.00 C ATOM 130 C LYS A 8 5.992 -5.594 -0.526 1.00 0.00 C ATOM 131 O LYS A 8 7.171 -5.730 -0.793 1.00 0.00 O ATOM 132 CB LYS A 8 6.057 -3.866 1.304 1.00 0.00 C ATOM 133 CG LYS A 8 5.054 -3.969 2.467 1.00 0.00 C ATOM 134 CD LYS A 8 4.581 -5.417 2.655 1.00 0.00 C ATOM 135 CE LYS A 8 3.092 -5.418 3.036 1.00 0.00 C ATOM 136 NZ LYS A 8 3.014 -6.175 4.318 1.00 0.00 N ATOM 0 H LYS A 8 3.598 -4.231 1.010 1.00 0.00 H new ATOM 0 HA LYS A 8 5.707 -3.494 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.902 -4.525 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.449 -2.850 1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.519 -3.612 3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.197 -3.325 2.272 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.734 -5.984 1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.168 -5.906 3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.716 -4.402 3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.488 -5.892 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.025 -6.216 4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.371 -7.141 4.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.591 -5.697 5.039 1.00 0.00 H new ATOM 150 N LYS A 9 5.155 -6.592 -0.596 1.00 0.00 N ATOM 151 CA LYS A 9 5.612 -7.963 -1.005 1.00 0.00 C ATOM 152 C LYS A 9 4.419 -8.930 -1.004 1.00 0.00 C ATOM 153 O LYS A 9 4.425 -9.939 -1.683 1.00 0.00 O ATOM 154 CB LYS A 9 6.634 -8.380 0.063 1.00 0.00 C ATOM 155 CG LYS A 9 7.125 -9.809 -0.203 1.00 0.00 C ATOM 156 CD LYS A 9 7.603 -10.439 1.108 1.00 0.00 C ATOM 157 CE LYS A 9 6.394 -10.779 1.989 1.00 0.00 C ATOM 158 NZ LYS A 9 6.654 -10.096 3.289 1.00 0.00 N ATOM 0 H LYS A 9 4.159 -6.521 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 9 6.042 -7.975 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.478 -7.691 0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.181 -8.322 1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.321 -10.406 -0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.937 -9.796 -0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.179 -11.341 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.266 -9.751 1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.466 -10.427 1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.295 -11.856 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.868 -10.284 3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.539 -10.456 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.737 -9.071 3.132 1.00 0.00 H new ATOM 172 N VAL A 10 3.398 -8.626 -0.237 1.00 0.00 N ATOM 173 CA VAL A 10 2.193 -9.503 -0.162 1.00 0.00 C ATOM 174 C VAL A 10 1.279 -9.327 -1.393 1.00 0.00 C ATOM 175 O VAL A 10 0.120 -9.694 -1.350 1.00 0.00 O ATOM 176 CB VAL A 10 1.460 -9.013 1.091 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.415 -8.980 2.289 1.00 0.00 C ATOM 178 CG2 VAL A 10 0.909 -7.607 0.842 1.00 0.00 C ATOM 0 H VAL A 10 3.352 -7.792 0.349 1.00 0.00 H new ATOM 0 HA VAL A 10 2.465 -10.558 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 10 0.641 -9.698 1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.880 -8.630 3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.802 -9.982 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.243 -8.305 2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.387 -7.258 1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.731 -6.929 0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.215 -7.632 0.002 1.00 0.00 H new ATOM 188 N LEU A 11 1.780 -8.770 -2.481 1.00 0.00 N ATOM 189 CA LEU A 11 0.933 -8.565 -3.695 1.00 0.00 C ATOM 190 C LEU A 11 -0.432 -7.981 -3.301 1.00 0.00 C ATOM 191 O LEU A 11 -1.462 -8.601 -3.493 1.00 0.00 O ATOM 192 CB LEU A 11 0.791 -9.957 -4.317 1.00 0.00 C ATOM 193 CG LEU A 11 2.040 -10.270 -5.147 1.00 0.00 C ATOM 194 CD1 LEU A 11 3.261 -10.383 -4.231 1.00 0.00 C ATOM 195 CD2 LEU A 11 1.834 -11.593 -5.882 1.00 0.00 C ATOM 0 H LEU A 11 2.744 -8.450 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 11 1.373 -7.858 -4.398 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.663 -10.706 -3.535 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.098 -9.998 -4.947 1.00 0.00 H new ATOM 0 HG LEU A 11 2.206 -9.468 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.145 -10.606 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.408 -9.441 -3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.101 -11.183 -3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.720 -11.822 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.667 -12.390 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.968 -11.513 -6.539 1.00 0.00 H new ATOM 207 N LYS A 12 -0.433 -6.788 -2.741 1.00 0.00 N ATOM 208 CA LYS A 12 -1.708 -6.128 -2.312 1.00 0.00 C ATOM 209 C LYS A 12 -2.416 -6.957 -1.229 1.00 0.00 C ATOM 210 O LYS A 12 -3.243 -7.803 -1.521 1.00 0.00 O ATOM 211 CB LYS A 12 -2.570 -6.024 -3.578 1.00 0.00 C ATOM 212 CG LYS A 12 -2.470 -4.608 -4.150 1.00 0.00 C ATOM 213 CD LYS A 12 -0.996 -4.243 -4.333 1.00 0.00 C ATOM 214 CE LYS A 12 -0.849 -2.732 -4.540 1.00 0.00 C ATOM 215 NZ LYS A 12 -1.443 -2.451 -5.880 1.00 0.00 N ATOM 0 H LYS A 12 0.408 -6.240 -2.562 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.524 -5.147 -1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.236 -6.751 -4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.608 -6.261 -3.344 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.993 -4.551 -5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.953 -3.897 -3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.425 -4.555 -3.459 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.585 -4.777 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.367 -2.177 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.198 -2.431 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.183 -1.490 -6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.082 -3.139 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.479 -2.528 -5.824 1.00 0.00 H new ATOM 229 N ALA A 13 -2.101 -6.713 0.021 1.00 0.00 N ATOM 230 CA ALA A 13 -2.756 -7.478 1.130 1.00 0.00 C ATOM 231 C ALA A 13 -2.632 -6.712 2.455 1.00 0.00 C ATOM 232 O ALA A 13 -1.997 -5.677 2.524 1.00 0.00 O ATOM 233 CB ALA A 13 -2.000 -8.807 1.206 1.00 0.00 C ATOM 0 H ALA A 13 -1.418 -6.017 0.321 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.820 -7.627 0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.425 -9.423 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.087 -9.330 0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.948 -8.616 1.420 1.00 0.00 H new HETATM 239 N NH2 A 14 -3.220 -7.182 3.522 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -5.348 8.662 0.807 1.00 0.00 N HETATM 244 CA DOA A 0 -6.918 8.666 0.502 1.00 0.00 C HETATM 245 C2 DOA A 0 -7.619 7.303 0.116 1.00 0.00 C HETATM 246 C3 DOA A 0 -7.514 6.160 1.204 1.00 0.00 C HETATM 247 C4 DOA A 0 -7.042 4.744 0.677 1.00 0.00 C HETATM 248 C5 DOA A 0 -5.713 4.667 -0.184 1.00 0.00 C HETATM 249 C6 DOA A 0 -4.463 5.441 0.394 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.000 6.666 -0.510 1.00 0.00 C HETATM 251 C8 DOA A 0 -2.997 6.258 -1.681 1.00 0.00 C HETATM 252 C9 DOA A 0 -1.475 6.128 -1.233 1.00 0.00 C HETATM 253 C10 DOA A 0 -0.584 7.419 -1.461 1.00 0.00 C HETATM 254 CA2 DOA A 0 0.377 7.773 -0.266 1.00 0.00 C HETATM 255 C DOA A 0 -0.375 8.227 0.986 1.00 0.00 C HETATM 256 O DOA A 0 -1.523 8.543 0.942 1.00 0.00 O HETATM 0 HA22 DOA A 0 0.984 6.901 -0.023 1.00 0.00 H new HETATM 0 HA21 DOA A 0 1.062 8.561 -0.578 1.00 0.00 H new HETATM 0 H102 DOA A 0 0.014 7.277 -2.361 1.00 0.00 H new HETATM 0 H101 DOA A 0 -1.241 8.269 -1.646 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -7.425 9.061 1.383 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -7.095 9.371 -0.310 1.00 0.00 H new HETATM 0 H92 DOA A 0 -1.447 5.871 -0.174 1.00 0.00 H new HETATM 0 H91 DOA A 0 -1.025 5.297 -1.775 1.00 0.00 H new HETATM 0 H82 DOA A 0 -3.320 5.307 -2.104 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.066 7.000 -2.476 1.00 0.00 H new HETATM 0 H72 DOA A 0 -4.881 7.137 -0.946 1.00 0.00 H new HETATM 0 H71 DOA A 0 -3.520 7.412 0.123 1.00 0.00 H new HETATM 0 H62 DOA A 0 -4.702 5.807 1.392 1.00 0.00 H new HETATM 0 H61 DOA A 0 -3.632 4.744 0.501 1.00 0.00 H new HETATM 0 H52 DOA A 0 -5.442 3.618 -0.303 1.00 0.00 H new HETATM 0 H51 DOA A 0 -5.927 5.056 -1.180 1.00 0.00 H new HETATM 0 H42 DOA A 0 -6.916 4.093 1.542 1.00 0.00 H new HETATM 0 H41 DOA A 0 -7.851 4.326 0.078 1.00 0.00 H new HETATM 0 H32 DOA A 0 -6.822 6.486 1.980 1.00 0.00 H new HETATM 0 H31 DOA A 0 -8.490 6.044 1.676 1.00 0.00 H new HETATM 0 H22 DOA A 0 -8.673 7.498 -0.082 1.00 0.00 H new HETATM 0 H21 DOA A 0 -7.182 6.939 -0.814 1.00 0.00 H new HETATM 0 H2 DOA A 0 -4.875 9.530 1.058 1.00 0.00 H new HETATM 0 H DOA A 0 -4.820 7.791 0.750 1.00 0.00 H new