USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 hydrogens (25 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 PHE H2 : A 1 PHE N : A 13 DAO C1 :(NH2R) USER MOD Single : A 1 PHE N :NH3+ -132:sc= 0.422 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.57) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.746 0.617 -0.583 1.00 0.00 N ATOM 2 CA PHE A 1 2.592 0.317 -1.794 1.00 0.00 C ATOM 3 C PHE A 1 2.619 -1.097 -2.474 1.00 0.00 C ATOM 4 O PHE A 1 2.748 -1.184 -3.696 1.00 0.00 O ATOM 5 CB PHE A 1 4.034 0.766 -1.421 1.00 0.00 C ATOM 6 CG PHE A 1 4.739 0.123 -0.198 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.452 -1.073 -0.325 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.656 0.740 1.057 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.081 -1.638 0.783 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.288 0.175 2.163 1.00 0.00 C ATOM 11 CZ PHE A 1 6.002 -1.012 2.024 1.00 0.00 C ATOM 0 H1 PHE A 1 1.221 1.502 -0.737 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.358 0.718 0.252 1.00 0.00 H new ATOM 0 HA PHE A 1 2.089 0.860 -2.595 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.666 0.592 -2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.009 1.843 -1.255 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.516 -1.561 -1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.099 1.659 1.168 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.630 -2.562 0.679 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.224 0.658 3.127 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.495 -1.448 2.880 1.00 0.00 H new ATOM 21 N GLN A 2 2.519 -2.182 -1.697 1.00 0.00 N ATOM 22 CA GLN A 2 2.469 -3.583 -2.197 1.00 0.00 C ATOM 23 C GLN A 2 1.228 -3.992 -3.051 1.00 0.00 C ATOM 24 O GLN A 2 1.362 -4.819 -3.957 1.00 0.00 O ATOM 25 CB GLN A 2 2.710 -4.512 -0.971 1.00 0.00 C ATOM 26 CG GLN A 2 1.861 -4.272 0.312 1.00 0.00 C ATOM 27 CD GLN A 2 2.032 -5.340 1.397 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.296 -6.316 1.476 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.995 -5.197 2.278 1.00 0.00 N ATOM 0 H GLN A 2 2.469 -2.122 -0.680 1.00 0.00 H new ATOM 0 HA GLN A 2 3.255 -3.690 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.542 -5.540 -1.294 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.761 -4.432 -0.694 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.126 -3.301 0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.809 -4.222 0.032 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.617 -4.390 2.227 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.121 -5.893 3.013 1.00 0.00 H new ATOM 38 N TRP A 3 0.038 -3.430 -2.779 1.00 0.00 N ATOM 39 CA TRP A 3 -1.198 -3.716 -3.562 1.00 0.00 C ATOM 40 C TRP A 3 -2.257 -2.570 -3.684 1.00 0.00 C ATOM 41 O TRP A 3 -3.376 -2.831 -4.122 1.00 0.00 O ATOM 42 CB TRP A 3 -1.817 -5.076 -3.129 1.00 0.00 C ATOM 43 CG TRP A 3 -1.944 -5.418 -1.638 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.260 -6.480 -1.034 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.646 -4.810 -0.622 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.570 -6.609 0.331 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.435 -5.557 0.564 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.402 -3.618 -0.587 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.033 -5.145 1.775 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.970 -3.221 0.616 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.802 -3.980 1.780 1.00 0.00 C ATOM 0 H TRP A 3 -0.104 -2.767 -2.017 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.849 -3.787 -4.592 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.816 -5.130 -3.561 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.226 -5.865 -3.594 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.572 -7.127 -1.558 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.236 -7.311 0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.536 -3.026 -1.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.898 -5.720 2.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.551 -2.311 0.654 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.275 -3.659 2.696 1.00 0.00 H new ATOM 62 N GLN A 4 -1.920 -1.308 -3.386 1.00 0.00 N ATOM 63 CA GLN A 4 -2.777 -0.095 -3.576 1.00 0.00 C ATOM 64 C GLN A 4 -3.773 -0.009 -4.781 1.00 0.00 C ATOM 65 O GLN A 4 -4.911 0.430 -4.595 1.00 0.00 O ATOM 66 CB GLN A 4 -1.842 1.150 -3.520 1.00 0.00 C ATOM 67 CG GLN A 4 -0.569 1.119 -4.424 1.00 0.00 C ATOM 68 CD GLN A 4 -0.218 2.423 -5.126 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.115 3.433 -4.519 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.246 2.423 -6.434 1.00 0.00 N ATOM 0 H GLN A 4 -1.009 -1.078 -2.989 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.498 -0.154 -2.761 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.429 2.028 -3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.521 1.287 -2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.281 0.819 -3.811 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.704 0.347 -5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.524 1.581 -6.938 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.010 3.265 -6.950 1.00 0.00 H new ATOM 79 N ARG A 5 -3.366 -0.449 -5.985 1.00 0.00 N ATOM 80 CA ARG A 5 -4.303 -0.661 -7.123 1.00 0.00 C ATOM 81 C ARG A 5 -4.358 -2.154 -7.644 1.00 0.00 C ATOM 82 O ARG A 5 -4.513 -2.383 -8.845 1.00 0.00 O ATOM 83 CB ARG A 5 -3.960 0.422 -8.204 1.00 0.00 C ATOM 84 CG ARG A 5 -5.140 1.210 -8.839 1.00 0.00 C ATOM 85 CD ARG A 5 -6.348 0.423 -9.405 1.00 0.00 C ATOM 86 NE ARG A 5 -7.310 0.003 -8.341 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.215 0.789 -7.749 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.483 2.010 -8.141 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.862 0.322 -6.720 1.00 0.00 N ATOM 0 H ARG A 5 -2.394 -0.667 -6.204 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.335 -0.521 -6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.280 1.144 -7.751 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.413 -0.069 -9.009 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.520 1.899 -8.085 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.733 1.816 -9.648 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.868 1.041 -10.137 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.987 -0.460 -9.932 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.273 -0.971 -8.039 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.989 2.409 -8.939 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.185 2.561 -7.648 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.673 -0.622 -6.384 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.558 0.901 -6.250 1.00 0.00 H new ATOM 103 N ASN A 6 -4.268 -3.177 -6.760 1.00 0.00 N ATOM 104 CA ASN A 6 -4.045 -4.608 -7.159 1.00 0.00 C ATOM 105 C ASN A 6 -4.649 -5.697 -6.188 1.00 0.00 C ATOM 106 O ASN A 6 -4.053 -6.763 -5.995 1.00 0.00 O ATOM 107 CB ASN A 6 -2.505 -4.802 -7.389 1.00 0.00 C ATOM 108 CG ASN A 6 -2.088 -4.802 -8.861 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.321 -5.763 -9.586 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.459 -3.762 -9.350 1.00 0.00 N ATOM 0 H ASN A 6 -4.346 -3.045 -5.752 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.608 -4.782 -8.076 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.968 -4.008 -6.871 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.197 -5.744 -6.935 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.167 -3.756 -10.327 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.261 -2.959 -8.753 1.00 0.00 H new ATOM 117 N ILE A 7 -5.872 -5.507 -5.655 1.00 0.00 N ATOM 118 CA ILE A 7 -6.582 -6.537 -4.806 1.00 0.00 C ATOM 119 C ILE A 7 -7.596 -7.451 -5.578 1.00 0.00 C ATOM 120 O ILE A 7 -7.995 -8.490 -5.050 1.00 0.00 O ATOM 121 CB ILE A 7 -7.244 -5.992 -3.475 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.270 -4.455 -3.230 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.716 -6.768 -2.238 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.987 -3.857 -2.633 1.00 0.00 C ATOM 0 H ILE A 7 -6.408 -4.650 -5.788 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.741 -7.162 -4.505 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.302 -6.197 -3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.475 -3.957 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.101 -4.225 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.185 -6.376 -1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.957 -7.826 -2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.635 -6.647 -2.167 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.113 -2.782 -2.503 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.786 -4.318 -1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.150 -4.046 -3.306 1.00 0.00 H new ATOM 136 N ARG A 8 -8.032 -7.099 -6.801 1.00 0.00 N ATOM 137 CA ARG A 8 -8.925 -7.968 -7.622 1.00 0.00 C ATOM 138 C ARG A 8 -8.199 -9.215 -8.234 1.00 0.00 C ATOM 139 O ARG A 8 -8.769 -10.309 -8.229 1.00 0.00 O ATOM 140 CB ARG A 8 -9.653 -7.126 -8.707 1.00 0.00 C ATOM 141 CG ARG A 8 -10.542 -5.963 -8.187 1.00 0.00 C ATOM 142 CD ARG A 8 -11.112 -5.042 -9.285 1.00 0.00 C ATOM 143 NE ARG A 8 -12.317 -5.635 -9.929 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.052 -5.044 -10.875 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.744 -3.892 -11.420 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.134 -5.642 -11.282 1.00 0.00 N ATOM 0 H ARG A 8 -7.785 -6.218 -7.252 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.672 -8.381 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.903 -6.710 -9.379 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.276 -7.795 -9.300 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.372 -6.385 -7.620 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.956 -5.359 -7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.369 -4.075 -8.852 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.348 -4.860 -10.041 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.603 -6.565 -9.624 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.902 -3.397 -11.125 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.346 -3.491 -12.139 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.402 -6.540 -10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.713 -5.213 -12.003 1.00 0.00 H new ATOM 160 N LYS A 9 -6.944 -9.066 -8.715 1.00 0.00 N ATOM 161 CA LYS A 9 -6.044 -10.220 -8.996 1.00 0.00 C ATOM 162 C LYS A 9 -5.539 -11.031 -7.750 1.00 0.00 C ATOM 163 O LYS A 9 -5.461 -12.258 -7.832 1.00 0.00 O ATOM 164 CB LYS A 9 -4.935 -9.789 -10.000 1.00 0.00 C ATOM 165 CG LYS A 9 -3.782 -8.877 -9.500 1.00 0.00 C ATOM 166 CD LYS A 9 -2.533 -9.657 -9.033 1.00 0.00 C ATOM 167 CE LYS A 9 -1.405 -8.716 -8.575 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.222 -9.507 -8.141 1.00 0.00 N ATOM 0 H LYS A 9 -6.526 -8.158 -8.919 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.657 -10.982 -9.477 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.486 -10.696 -10.404 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.423 -9.278 -10.830 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.496 -8.196 -10.301 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.146 -8.264 -8.675 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.806 -10.322 -8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.173 -10.286 -9.847 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.126 -8.047 -9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.754 -8.090 -7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.533 -8.862 -7.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.490 -10.127 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.119 -10.086 -8.935 1.00 0.00 H new ATOM 182 N VAL A 10 -5.254 -10.389 -6.594 1.00 0.00 N ATOM 183 CA VAL A 10 -5.045 -11.108 -5.292 1.00 0.00 C ATOM 184 C VAL A 10 -6.447 -11.318 -4.609 1.00 0.00 C ATOM 185 O VAL A 10 -6.787 -10.657 -3.622 1.00 0.00 O ATOM 186 CB VAL A 10 -4.002 -10.352 -4.385 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.658 -11.127 -3.090 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.651 -10.026 -5.064 1.00 0.00 C ATOM 0 H VAL A 10 -5.161 -9.376 -6.524 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.606 -12.091 -5.462 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.526 -9.421 -4.170 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.935 -10.557 -2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.564 -11.274 -2.502 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.232 -12.096 -3.348 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.004 -9.506 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.171 -10.951 -5.382 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.824 -9.390 -5.932 1.00 0.00 H new ATOM 198 N ARG A 11 -7.287 -12.214 -5.169 1.00 0.00 N ATOM 199 CA ARG A 11 -8.746 -12.220 -4.868 1.00 0.00 C ATOM 200 C ARG A 11 -9.078 -12.935 -3.525 1.00 0.00 C ATOM 201 O ARG A 11 -9.082 -14.157 -3.393 1.00 0.00 O ATOM 202 CB ARG A 11 -9.521 -12.871 -6.045 1.00 0.00 C ATOM 203 CG ARG A 11 -11.015 -12.452 -6.129 1.00 0.00 C ATOM 204 CD ARG A 11 -11.956 -13.420 -6.872 1.00 0.00 C ATOM 205 NE ARG A 11 -11.623 -13.541 -8.319 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.358 -14.185 -9.227 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.518 -14.737 -8.963 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.902 -14.271 -10.443 1.00 0.00 N ATOM 0 H ARG A 11 -6.991 -12.937 -5.825 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.062 -11.183 -4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.028 -12.608 -6.981 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.464 -13.955 -5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.391 -12.321 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.070 -11.479 -6.617 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.901 -14.404 -6.406 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.984 -13.074 -6.767 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.764 -13.096 -8.641 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.904 -14.687 -8.020 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.034 -15.217 -9.701 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.003 -13.852 -10.682 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.443 -14.758 -11.157 1.00 0.00 H new HETATM 222 N NH2 A 12 -9.403 -12.213 -2.482 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.160 -0.829 -1.331 1.00 0.00 O HETATM 227 C1 DAO A 13 0.273 -0.033 -0.503 1.00 0.00 C HETATM 228 C2 DAO A 13 -0.537 0.346 0.745 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.379 -0.807 1.336 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.574 -1.976 1.938 1.00 0.00 C HETATM 231 C5 DAO A 13 -0.096 -1.795 3.394 1.00 0.00 C HETATM 232 C6 DAO A 13 0.012 -3.147 4.130 1.00 0.00 C HETATM 233 C7 DAO A 13 0.722 -3.054 5.493 1.00 0.00 C HETATM 234 C8 DAO A 13 0.543 -4.336 6.331 1.00 0.00 C HETATM 235 C9 DAO A 13 1.431 -4.354 7.593 1.00 0.00 C HETATM 236 C10 DAO A 13 1.099 -5.498 8.581 1.00 0.00 C HETATM 237 C11 DAO A 13 0.228 -5.101 9.793 1.00 0.00 C HETATM 238 C12 DAO A 13 -1.224 -4.727 9.456 1.00 0.00 C HETATM 0 H123 DAO A 13 -1.232 -3.876 8.775 1.00 0.00 H new HETATM 0 H122 DAO A 13 -1.718 -5.576 8.982 1.00 0.00 H new HETATM 0 H121 DAO A 13 -1.754 -4.464 10.372 1.00 0.00 H new HETATM 0 H112 DAO A 13 0.219 -5.929 10.501 1.00 0.00 H new HETATM 0 H111 DAO A 13 0.697 -4.256 10.297 1.00 0.00 H new HETATM 0 H102 DAO A 13 0.589 -6.290 8.033 1.00 0.00 H new HETATM 0 H101 DAO A 13 2.035 -5.918 8.951 1.00 0.00 H new HETATM 0 H92 DAO A 13 2.474 -4.442 7.289 1.00 0.00 H new HETATM 0 H91 DAO A 13 1.329 -3.400 8.110 1.00 0.00 H new HETATM 0 H82 DAO A 13 -0.502 -4.429 6.626 1.00 0.00 H new HETATM 0 H81 DAO A 13 0.778 -5.204 5.714 1.00 0.00 H new HETATM 0 H72 DAO A 13 1.785 -2.870 5.335 1.00 0.00 H new HETATM 0 H71 DAO A 13 0.330 -2.202 6.048 1.00 0.00 H new HETATM 0 H62 DAO A 13 -0.989 -3.551 4.279 1.00 0.00 H new HETATM 0 H61 DAO A 13 0.550 -3.853 3.497 1.00 0.00 H new HETATM 0 H52 DAO A 13 0.874 -1.299 3.400 1.00 0.00 H new HETATM 0 H51 DAO A 13 -0.790 -1.145 3.927 1.00 0.00 H new HETATM 0 H42 DAO A 13 -1.187 -2.876 1.888 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.300 -2.150 1.310 1.00 0.00 H new HETATM 0 H32 DAO A 13 -2.029 -0.399 2.111 1.00 0.00 H new HETATM 0 H31 DAO A 13 -2.026 -1.200 0.552 1.00 0.00 H new HETATM 0 H22 DAO A 13 0.148 0.709 1.511 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.201 1.173 0.494 1.00 0.00 H new