USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 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+ -129:sc= 0.362 (180deg=0.00399) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.639 F(o=0,f=0.64) USER MOD Single : A 4 GLN : amide:sc= -0.0999 K(o=-0.1,f=-1.4!) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0364) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.385 0.629 -0.114 1.00 0.00 N ATOM 2 CA PHE A 1 2.342 0.397 -1.257 1.00 0.00 C ATOM 3 C PHE A 1 2.608 -1.036 -1.833 1.00 0.00 C ATOM 4 O PHE A 1 3.029 -1.168 -2.983 1.00 0.00 O ATOM 5 CB PHE A 1 3.683 1.078 -0.850 1.00 0.00 C ATOM 6 CG PHE A 1 4.337 0.713 0.507 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.056 -0.476 0.670 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.161 1.561 1.608 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.584 -0.813 1.915 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.690 1.224 2.851 1.00 0.00 C ATOM 11 CZ PHE A 1 5.400 0.037 3.004 1.00 0.00 C ATOM 0 H1 PHE A 1 0.714 1.381 -0.370 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.918 0.914 0.732 1.00 0.00 H new ATOM 0 HA PHE A 1 1.821 0.823 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.410 0.863 -1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.518 2.155 -0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.203 -1.136 -0.173 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.611 2.483 1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.136 -1.733 2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.550 1.883 3.695 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.809 -0.226 3.968 1.00 0.00 H new ATOM 21 N GLN A 2 2.364 -2.096 -1.057 1.00 0.00 N ATOM 22 CA GLN A 2 2.346 -3.506 -1.536 1.00 0.00 C ATOM 23 C GLN A 2 1.232 -3.887 -2.564 1.00 0.00 C ATOM 24 O GLN A 2 1.458 -4.783 -3.382 1.00 0.00 O ATOM 25 CB GLN A 2 2.377 -4.433 -0.283 1.00 0.00 C ATOM 26 CG GLN A 2 1.458 -4.065 0.920 1.00 0.00 C ATOM 27 CD GLN A 2 1.382 -5.097 2.049 1.00 0.00 C ATOM 28 OE1 GLN A 2 2.386 -5.188 2.889 1.00 0.00 O flip ATOM 29 NE2 GLN A 2 0.406 -5.818 2.216 1.00 0.00 N flip ATOM 0 H GLN A 2 2.169 -2.011 -0.060 1.00 0.00 H new ATOM 0 HA GLN A 2 3.237 -3.648 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.117 -5.441 -0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.404 -4.470 0.080 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.805 -3.121 1.341 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.450 -3.895 0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.385 -5.763 1.574 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.384 -6.474 2.997 1.00 0.00 H new ATOM 38 N TRP A 3 0.053 -3.237 -2.542 1.00 0.00 N ATOM 39 CA TRP A 3 -1.060 -3.538 -3.482 1.00 0.00 C ATOM 40 C TRP A 3 -2.078 -2.379 -3.761 1.00 0.00 C ATOM 41 O TRP A 3 -3.225 -2.654 -4.120 1.00 0.00 O ATOM 42 CB TRP A 3 -1.744 -4.892 -3.109 1.00 0.00 C ATOM 43 CG TRP A 3 -1.994 -5.278 -1.643 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.448 -6.424 -1.048 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.755 -4.682 -0.661 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.875 -6.591 0.281 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.686 -5.493 0.499 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.510 -3.490 -0.653 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.397 -5.127 1.664 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.222 -3.159 0.497 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.161 -3.959 1.645 1.00 0.00 C ATOM 0 H TRP A 3 -0.161 -2.492 -1.879 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.583 -3.643 -4.456 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.711 -4.910 -3.613 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.140 -5.686 -3.549 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.776 -7.102 -1.553 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.642 -7.343 0.930 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.535 -2.848 -1.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.350 -5.739 2.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.833 -2.268 0.504 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.712 -3.668 2.527 1.00 0.00 H new ATOM 62 N GLN A 4 -1.691 -1.089 -3.717 1.00 0.00 N ATOM 63 CA GLN A 4 -2.647 0.062 -3.845 1.00 0.00 C ATOM 64 C GLN A 4 -3.555 0.163 -5.125 1.00 0.00 C ATOM 65 O GLN A 4 -4.611 0.799 -5.085 1.00 0.00 O ATOM 66 CB GLN A 4 -1.901 1.387 -3.497 1.00 0.00 C ATOM 67 CG GLN A 4 -1.004 2.092 -4.550 1.00 0.00 C ATOM 68 CD GLN A 4 0.187 1.293 -5.083 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.250 1.203 -4.484 1.00 0.00 O ATOM 70 NE2 GLN A 4 0.020 0.682 -6.225 1.00 0.00 N ATOM 0 H GLN A 4 -0.720 -0.802 -3.593 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.426 -0.151 -3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.657 2.108 -3.185 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.276 1.184 -2.627 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.630 2.375 -5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.626 3.015 -4.111 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.868 0.760 -6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.778 0.126 -6.622 1.00 0.00 H new ATOM 79 N ARG A 5 -3.170 -0.496 -6.232 1.00 0.00 N ATOM 80 CA ARG A 5 -4.072 -0.762 -7.390 1.00 0.00 C ATOM 81 C ARG A 5 -4.251 -2.278 -7.787 1.00 0.00 C ATOM 82 O ARG A 5 -4.643 -2.558 -8.923 1.00 0.00 O ATOM 83 CB ARG A 5 -3.583 0.164 -8.556 1.00 0.00 C ATOM 84 CG ARG A 5 -4.441 1.433 -8.808 1.00 0.00 C ATOM 85 CD ARG A 5 -5.728 1.233 -9.638 1.00 0.00 C ATOM 86 NE ARG A 5 -6.842 0.669 -8.825 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.030 0.295 -9.300 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.378 0.409 -10.559 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.896 -0.207 -8.468 1.00 0.00 N ATOM 0 H ARG A 5 -2.227 -0.863 -6.359 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.097 -0.517 -7.110 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.560 0.475 -8.345 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.555 -0.422 -9.474 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.718 1.856 -7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.819 2.172 -9.313 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.037 2.189 -10.061 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.518 0.567 -10.475 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.683 0.560 -7.823 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.724 0.802 -11.235 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.303 0.104 -10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.657 -0.305 -7.481 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.813 -0.502 -8.803 1.00 0.00 H new ATOM 103 N ASN A 6 -4.034 -3.259 -6.880 1.00 0.00 N ATOM 104 CA ASN A 6 -4.054 -4.715 -7.221 1.00 0.00 C ATOM 105 C ASN A 6 -4.644 -5.575 -6.056 1.00 0.00 C ATOM 106 O ASN A 6 -3.892 -6.237 -5.334 1.00 0.00 O ATOM 107 CB ASN A 6 -2.607 -5.184 -7.564 1.00 0.00 C ATOM 108 CG ASN A 6 -2.097 -4.820 -8.960 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.622 -5.266 -9.974 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.048 -4.042 -9.068 1.00 0.00 N ATOM 0 H ASN A 6 -3.841 -3.073 -5.896 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.702 -4.856 -8.086 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.925 -4.760 -6.828 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.562 -6.267 -7.453 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.676 -3.813 -9.990 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.604 -3.666 -8.230 1.00 0.00 H new ATOM 117 N ILE A 7 -5.982 -5.625 -5.889 1.00 0.00 N ATOM 118 CA ILE A 7 -6.620 -6.462 -4.815 1.00 0.00 C ATOM 119 C ILE A 7 -7.465 -7.626 -5.400 1.00 0.00 C ATOM 120 O ILE A 7 -7.200 -8.777 -5.061 1.00 0.00 O ATOM 121 CB ILE A 7 -7.409 -5.720 -3.668 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.236 -4.183 -3.521 1.00 0.00 C ATOM 123 CG2 ILE A 7 -7.137 -6.448 -2.325 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.889 -3.734 -2.949 1.00 0.00 C ATOM 0 H ILE A 7 -6.645 -5.109 -6.467 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.743 -6.854 -4.300 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.452 -5.786 -3.977 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.369 -3.723 -4.500 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.031 -3.803 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.677 -5.945 -1.523 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.474 -7.482 -2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.068 -6.429 -2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.865 -2.646 -2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.756 -4.159 -1.954 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.085 -4.077 -3.600 1.00 0.00 H new ATOM 136 N ARG A 8 -8.466 -7.358 -6.258 1.00 0.00 N ATOM 137 CA ARG A 8 -9.287 -8.424 -6.904 1.00 0.00 C ATOM 138 C ARG A 8 -8.531 -9.402 -7.863 1.00 0.00 C ATOM 139 O ARG A 8 -8.891 -10.578 -7.930 1.00 0.00 O ATOM 140 CB ARG A 8 -10.552 -7.805 -7.562 1.00 0.00 C ATOM 141 CG ARG A 8 -10.312 -6.676 -8.607 1.00 0.00 C ATOM 142 CD ARG A 8 -11.467 -6.388 -9.585 1.00 0.00 C ATOM 143 NE ARG A 8 -12.593 -5.666 -8.929 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.596 -5.058 -9.567 1.00 0.00 C ATOM 145 NH1 ARG A 8 -13.712 -5.022 -10.873 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.513 -4.465 -8.858 1.00 0.00 N ATOM 0 H ARG A 8 -8.734 -6.412 -6.527 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.584 -9.083 -6.088 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.110 -8.606 -8.047 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.188 -7.408 -6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.083 -5.756 -8.069 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.427 -6.933 -9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.094 -5.795 -10.420 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.832 -7.327 -10.000 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.598 -5.634 -7.910 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.012 -5.475 -11.460 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.503 -4.541 -11.302 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.454 -4.472 -7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.290 -3.993 -9.321 1.00 0.00 H new ATOM 160 N LYS A 9 -7.461 -8.949 -8.549 1.00 0.00 N ATOM 161 CA LYS A 9 -6.470 -9.868 -9.175 1.00 0.00 C ATOM 162 C LYS A 9 -5.549 -10.713 -8.215 1.00 0.00 C ATOM 163 O LYS A 9 -4.970 -11.704 -8.663 1.00 0.00 O ATOM 164 CB LYS A 9 -5.688 -9.076 -10.260 1.00 0.00 C ATOM 165 CG LYS A 9 -4.597 -8.077 -9.777 1.00 0.00 C ATOM 166 CD LYS A 9 -3.146 -8.620 -9.810 1.00 0.00 C ATOM 167 CE LYS A 9 -2.377 -8.416 -11.133 1.00 0.00 C ATOM 168 NZ LYS A 9 -2.776 -9.396 -12.179 1.00 0.00 N ATOM 0 H LYS A 9 -7.256 -7.959 -8.687 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.047 -10.675 -9.628 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.212 -9.797 -10.925 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.411 -8.521 -10.857 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.647 -7.181 -10.396 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.831 -7.773 -8.757 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.582 -8.143 -9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.173 -9.687 -9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.553 -7.405 -11.500 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.307 -8.505 -10.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.174 -9.273 -13.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.663 -10.362 -11.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.770 -9.239 -12.441 1.00 0.00 H new ATOM 182 N VAL A 10 -5.412 -10.329 -6.931 1.00 0.00 N ATOM 183 CA VAL A 10 -4.766 -11.162 -5.870 1.00 0.00 C ATOM 184 C VAL A 10 -5.865 -12.033 -5.159 1.00 0.00 C ATOM 185 O VAL A 10 -5.878 -13.255 -5.326 1.00 0.00 O ATOM 186 CB VAL A 10 -3.881 -10.251 -4.936 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.269 -11.016 -3.738 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.701 -9.577 -5.680 1.00 0.00 C ATOM 0 H VAL A 10 -5.745 -9.428 -6.588 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.060 -11.882 -6.285 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.585 -9.498 -4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.672 -10.331 -3.136 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.069 -11.434 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.635 -11.822 -4.107 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.132 -8.964 -4.981 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.051 -10.344 -6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.088 -8.948 -6.482 1.00 0.00 H new ATOM 198 N ARG A 11 -6.778 -11.419 -4.378 1.00 0.00 N ATOM 199 CA ARG A 11 -7.994 -12.096 -3.845 1.00 0.00 C ATOM 200 C ARG A 11 -9.122 -11.058 -3.539 1.00 0.00 C ATOM 201 O ARG A 11 -10.149 -11.014 -4.211 1.00 0.00 O ATOM 202 CB ARG A 11 -7.627 -13.019 -2.640 1.00 0.00 C ATOM 203 CG ARG A 11 -8.633 -14.159 -2.361 1.00 0.00 C ATOM 204 CD ARG A 11 -8.195 -15.039 -1.169 1.00 0.00 C ATOM 205 NE ARG A 11 -8.917 -16.345 -1.141 1.00 0.00 N ATOM 206 CZ ARG A 11 -8.541 -17.450 -1.792 1.00 0.00 C ATOM 207 NH1 ARG A 11 -7.508 -17.501 -2.598 1.00 0.00 N ATOM 208 NH2 ARG A 11 -9.238 -18.536 -1.623 1.00 0.00 N ATOM 0 H ARG A 11 -6.700 -10.442 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.406 -12.756 -4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.646 -13.457 -2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.540 -12.404 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.615 -13.733 -2.156 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.734 -14.779 -3.252 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.122 -15.220 -1.227 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.378 -14.504 -0.237 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.767 -16.399 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.942 -16.667 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.270 -18.375 -3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.050 -18.530 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.973 -19.393 -2.108 1.00 0.00 H new HETATM 222 N NH2 A 12 -9.015 -10.189 -2.548 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.440 -0.739 -1.162 1.00 0.00 O HETATM 227 C1 DAO A 13 -0.104 0.018 -0.256 1.00 0.00 C HETATM 228 C2 DAO A 13 -1.073 0.388 0.875 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.787 -0.828 1.503 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.899 -1.766 2.347 1.00 0.00 C HETATM 231 C5 DAO A 13 -0.864 -1.447 3.851 1.00 0.00 C HETATM 232 C6 DAO A 13 0.010 -2.460 4.621 1.00 0.00 C HETATM 233 C7 DAO A 13 -0.034 -2.338 6.161 1.00 0.00 C HETATM 234 C8 DAO A 13 0.979 -1.371 6.814 1.00 0.00 C HETATM 235 C9 DAO A 13 0.621 0.127 6.717 1.00 0.00 C HETATM 236 C10 DAO A 13 1.569 1.064 7.494 1.00 0.00 C HETATM 237 C11 DAO A 13 1.405 1.012 9.027 1.00 0.00 C HETATM 238 C12 DAO A 13 2.326 2.010 9.741 1.00 0.00 C HETATM 0 H123 DAO A 13 3.365 1.781 9.503 1.00 0.00 H new HETATM 0 H122 DAO A 13 2.093 3.022 9.409 1.00 0.00 H new HETATM 0 H121 DAO A 13 2.176 1.937 10.818 1.00 0.00 H new HETATM 0 H112 DAO A 13 0.368 1.226 9.288 1.00 0.00 H new HETATM 0 H111 DAO A 13 1.621 0.004 9.380 1.00 0.00 H new HETATM 0 H102 DAO A 13 2.598 0.809 7.243 1.00 0.00 H new HETATM 0 H101 DAO A 13 1.403 2.088 7.158 1.00 0.00 H new HETATM 0 H92 DAO A 13 0.621 0.420 5.667 1.00 0.00 H new HETATM 0 H91 DAO A 13 -0.394 0.270 7.088 1.00 0.00 H new HETATM 0 H82 DAO A 13 1.081 -1.635 7.867 1.00 0.00 H new HETATM 0 H81 DAO A 13 1.953 -1.525 6.350 1.00 0.00 H new HETATM 0 H72 DAO A 13 -1.037 -2.023 6.448 1.00 0.00 H new HETATM 0 H71 DAO A 13 0.122 -3.330 6.585 1.00 0.00 H new HETATM 0 H62 DAO A 13 -0.302 -3.467 4.344 1.00 0.00 H new HETATM 0 H61 DAO A 13 1.043 -2.345 4.294 1.00 0.00 H new HETATM 0 H52 DAO A 13 -0.475 -0.440 4.002 1.00 0.00 H new HETATM 0 H51 DAO A 13 -1.878 -1.461 4.251 1.00 0.00 H new HETATM 0 H42 DAO A 13 -1.250 -2.790 2.216 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.119 -1.726 1.958 1.00 0.00 H new HETATM 0 H32 DAO A 13 -2.599 -0.464 2.132 1.00 0.00 H new HETATM 0 H31 DAO A 13 -2.242 -1.412 0.703 1.00 0.00 H new HETATM 0 H22 DAO A 13 -0.524 0.917 1.653 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.823 1.078 0.488 1.00 0.00 H new