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+ 151:sc= -21! (180deg=-21.2!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 4 GLN : amide:sc= -0.303 X(o=-0.3,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.988 0.541 0.706 1.00 0.00 N ATOM 2 CA PHE A 1 2.843 0.885 -0.477 1.00 0.00 C ATOM 3 C PHE A 1 2.751 -0.237 -1.551 1.00 0.00 C ATOM 4 O PHE A 1 2.317 0.009 -2.677 1.00 0.00 O ATOM 5 CB PHE A 1 4.317 1.207 -0.066 1.00 0.00 C ATOM 6 CG PHE A 1 4.512 2.103 1.169 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.148 3.452 1.139 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.928 1.528 2.374 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.188 4.211 2.304 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.970 2.288 3.537 1.00 0.00 C ATOM 11 CZ PHE A 1 4.599 3.632 3.503 1.00 0.00 C ATOM 0 H1 PHE A 1 2.392 0.970 1.563 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.952 -0.492 0.820 1.00 0.00 H new ATOM 0 HA PHE A 1 2.457 1.802 -0.922 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.834 0.264 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.810 1.684 -0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.835 3.906 0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.218 0.488 2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.900 5.252 2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.289 1.838 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.630 4.224 4.406 1.00 0.00 H new ATOM 21 N GLN A 2 3.142 -1.473 -1.185 1.00 0.00 N ATOM 22 CA GLN A 2 2.924 -2.684 -2.027 1.00 0.00 C ATOM 23 C GLN A 2 1.444 -3.204 -2.099 1.00 0.00 C ATOM 24 O GLN A 2 1.020 -3.639 -3.173 1.00 0.00 O ATOM 25 CB GLN A 2 3.940 -3.754 -1.542 1.00 0.00 C ATOM 26 CG GLN A 2 4.064 -4.998 -2.459 1.00 0.00 C ATOM 27 CD GLN A 2 5.135 -6.020 -2.051 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.950 -5.835 -1.153 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.176 -7.145 -2.720 1.00 0.00 N ATOM 0 H GLN A 2 3.616 -1.669 -0.303 1.00 0.00 H new ATOM 0 HA GLN A 2 3.102 -2.423 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.921 -3.288 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.650 -4.083 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.098 -5.503 -2.489 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.278 -4.660 -3.473 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.507 -7.317 -3.470 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.877 -7.849 -2.491 1.00 0.00 H new ATOM 38 N TRP A 3 0.671 -3.182 -0.994 1.00 0.00 N ATOM 39 CA TRP A 3 -0.787 -3.490 -1.023 1.00 0.00 C ATOM 40 C TRP A 3 -1.680 -2.241 -1.325 1.00 0.00 C ATOM 41 O TRP A 3 -1.262 -1.088 -1.199 1.00 0.00 O ATOM 42 CB TRP A 3 -1.190 -4.248 0.279 1.00 0.00 C ATOM 43 CG TRP A 3 -1.413 -3.436 1.573 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.678 -3.025 2.042 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.510 -2.971 2.513 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.590 -2.289 3.235 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.240 -2.302 3.530 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.902 -3.041 2.580 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.565 -1.729 4.633 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.550 -2.469 3.676 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.827 -1.826 4.690 1.00 0.00 C ATOM 0 H TRP A 3 1.026 -2.955 -0.065 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.977 -4.152 -1.867 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.109 -4.796 0.071 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.416 -4.988 0.483 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.608 -3.250 1.541 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.345 -1.848 3.760 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.467 -3.527 1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.115 -1.227 5.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.627 -2.523 3.744 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.355 -1.398 5.529 1.00 0.00 H new ATOM 62 N GLN A 4 -2.948 -2.503 -1.673 1.00 0.00 N ATOM 63 CA GLN A 4 -3.985 -1.437 -1.819 1.00 0.00 C ATOM 64 C GLN A 4 -5.262 -1.716 -0.962 1.00 0.00 C ATOM 65 O GLN A 4 -5.523 -0.981 -0.007 1.00 0.00 O ATOM 66 CB GLN A 4 -4.156 -1.052 -3.313 1.00 0.00 C ATOM 67 CG GLN A 4 -4.758 -2.108 -4.285 1.00 0.00 C ATOM 68 CD GLN A 4 -6.105 -1.735 -4.913 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.249 -1.583 -6.120 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.127 -1.558 -4.113 1.00 0.00 N ATOM 0 H GLN A 4 -3.294 -3.444 -1.862 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.648 -0.507 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.786 -0.163 -3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.176 -0.768 -3.697 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.041 -2.289 -5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.876 -3.047 -3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.015 -1.683 -3.107 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.035 -1.295 -4.496 1.00 0.00 H new ATOM 79 N ARG A 5 -6.039 -2.775 -1.255 1.00 0.00 N ATOM 80 CA ARG A 5 -7.133 -3.257 -0.354 1.00 0.00 C ATOM 81 C ARG A 5 -6.975 -4.776 -0.001 1.00 0.00 C ATOM 82 O ARG A 5 -7.861 -5.605 -0.235 1.00 0.00 O ATOM 83 CB ARG A 5 -8.487 -2.844 -0.989 1.00 0.00 C ATOM 84 CG ARG A 5 -9.718 -3.117 -0.086 1.00 0.00 C ATOM 85 CD ARG A 5 -10.991 -2.350 -0.491 1.00 0.00 C ATOM 86 NE ARG A 5 -10.872 -0.928 -0.064 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.780 0.024 -0.280 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.893 -0.173 -0.943 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.549 1.214 0.194 1.00 0.00 N ATOM 0 H ARG A 5 -5.938 -3.323 -2.109 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.082 -2.782 0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.454 -1.781 -1.229 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.614 -3.380 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.933 -4.185 -0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.464 -2.857 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.134 -2.406 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.866 -2.807 -0.029 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.024 -0.660 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.102 -1.095 -1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.550 0.596 -1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.691 1.398 0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.225 1.963 0.045 1.00 0.00 H new ATOM 103 N ASN A 6 -5.831 -5.127 0.608 1.00 0.00 N ATOM 104 CA ASN A 6 -5.568 -6.485 1.158 1.00 0.00 C ATOM 105 C ASN A 6 -4.319 -6.421 2.097 1.00 0.00 C ATOM 106 O ASN A 6 -3.190 -6.689 1.678 1.00 0.00 O ATOM 107 CB ASN A 6 -5.440 -7.553 0.020 1.00 0.00 C ATOM 108 CG ASN A 6 -6.019 -8.924 0.374 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.323 -9.863 0.741 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.319 -9.082 0.264 1.00 0.00 N ATOM 0 H ASN A 6 -5.053 -4.480 0.738 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.418 -6.813 1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.943 -7.179 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.387 -7.671 -0.234 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.744 -9.983 0.484 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.903 -8.304 -0.041 1.00 0.00 H new ATOM 117 N ILE A 7 -4.510 -6.054 3.377 1.00 0.00 N ATOM 118 CA ILE A 7 -3.457 -6.059 4.417 1.00 0.00 C ATOM 119 C ILE A 7 -3.269 -7.511 5.007 1.00 0.00 C ATOM 120 O ILE A 7 -2.140 -7.990 5.137 1.00 0.00 O ATOM 121 CB ILE A 7 -3.738 -4.855 5.413 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.380 -5.144 6.880 1.00 0.00 C ATOM 123 CG2 ILE A 7 -5.139 -4.150 5.411 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.874 -5.156 7.200 1.00 0.00 C ATOM 0 H ILE A 7 -5.415 -5.740 3.727 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.459 -5.854 4.030 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.050 -4.148 4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.862 -4.395 7.509 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.801 -6.111 7.156 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.146 -3.353 6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.332 -3.728 4.425 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.913 -4.878 5.652 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.729 -5.369 8.259 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.382 -5.925 6.605 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.444 -4.183 6.963 1.00 0.00 H new ATOM 136 N ARG A 8 -4.371 -8.186 5.390 1.00 0.00 N ATOM 137 CA ARG A 8 -4.344 -9.542 5.999 1.00 0.00 C ATOM 138 C ARG A 8 -4.122 -10.668 4.934 1.00 0.00 C ATOM 139 O ARG A 8 -4.467 -10.516 3.757 1.00 0.00 O ATOM 140 CB ARG A 8 -5.666 -9.765 6.799 1.00 0.00 C ATOM 141 CG ARG A 8 -6.100 -8.636 7.784 1.00 0.00 C ATOM 142 CD ARG A 8 -6.784 -9.098 9.085 1.00 0.00 C ATOM 143 NE ARG A 8 -5.754 -9.588 10.044 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.940 -9.798 11.347 1.00 0.00 C ATOM 145 NH1 ARG A 8 -7.100 -9.673 11.943 1.00 0.00 N ATOM 146 NH2 ARG A 8 -4.913 -10.145 12.067 1.00 0.00 N ATOM 0 H ARG A 8 -5.313 -7.808 5.287 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.493 -9.601 6.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.473 -9.917 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.565 -10.690 7.367 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.218 -8.053 8.048 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.779 -7.965 7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.343 -8.273 9.526 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.501 -9.890 8.869 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.824 -9.780 9.670 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.923 -9.401 11.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.180 -9.847 12.945 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.997 -10.249 11.631 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.024 -10.313 13.067 1.00 0.00 H new ATOM 160 N LYS A 9 -3.566 -11.823 5.348 1.00 0.00 N ATOM 161 CA LYS A 9 -3.295 -12.959 4.416 1.00 0.00 C ATOM 162 C LYS A 9 -4.591 -13.772 4.073 1.00 0.00 C ATOM 163 O LYS A 9 -4.865 -14.818 4.668 1.00 0.00 O ATOM 164 CB LYS A 9 -2.156 -13.844 5.003 1.00 0.00 C ATOM 165 CG LYS A 9 -0.743 -13.211 5.139 1.00 0.00 C ATOM 166 CD LYS A 9 0.205 -13.343 3.923 1.00 0.00 C ATOM 167 CE LYS A 9 -0.163 -12.483 2.698 1.00 0.00 C ATOM 168 NZ LYS A 9 0.934 -12.537 1.694 1.00 0.00 N ATOM 0 H LYS A 9 -3.293 -12.003 6.314 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.957 -12.560 3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.469 -14.180 5.992 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.066 -14.732 4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.866 -12.151 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.252 -13.661 6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.214 -13.079 4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.231 -14.389 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.091 -12.844 2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.336 -11.452 3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.680 -11.955 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.811 -12.173 2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.079 -13.521 1.391 1.00 0.00 H new ATOM 182 N VAL A 10 -5.380 -13.251 3.109 1.00 0.00 N ATOM 183 CA VAL A 10 -6.714 -13.809 2.699 1.00 0.00 C ATOM 184 C VAL A 10 -7.772 -13.952 3.865 1.00 0.00 C ATOM 185 O VAL A 10 -7.556 -13.479 4.988 1.00 0.00 O ATOM 186 CB VAL A 10 -6.610 -14.994 1.659 1.00 0.00 C ATOM 187 CG1 VAL A 10 -5.786 -14.659 0.395 1.00 0.00 C ATOM 188 CG2 VAL A 10 -6.125 -16.341 2.237 1.00 0.00 C ATOM 0 H VAL A 10 -5.117 -12.420 2.579 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.189 -13.024 2.110 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.654 -15.120 1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.765 -15.526 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.244 -13.817 -0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.768 -14.397 0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.089 -17.086 1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.130 -16.217 2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.814 -16.673 3.014 1.00 0.00 H new ATOM 198 N ARG A 11 -8.950 -14.560 3.609 1.00 0.00 N ATOM 199 CA ARG A 11 -9.911 -14.924 4.692 1.00 0.00 C ATOM 200 C ARG A 11 -10.773 -16.181 4.362 1.00 0.00 C ATOM 201 O ARG A 11 -10.750 -17.167 5.093 1.00 0.00 O ATOM 202 CB ARG A 11 -10.749 -13.696 5.171 1.00 0.00 C ATOM 203 CG ARG A 11 -11.175 -13.765 6.659 1.00 0.00 C ATOM 204 CD ARG A 11 -10.030 -13.399 7.632 1.00 0.00 C ATOM 205 NE ARG A 11 -10.367 -13.777 9.035 1.00 0.00 N ATOM 206 CZ ARG A 11 -10.042 -14.930 9.628 1.00 0.00 C ATOM 207 NH1 ARG A 11 -9.412 -15.908 9.022 1.00 0.00 N ATOM 208 NH2 ARG A 11 -10.373 -15.097 10.875 1.00 0.00 N ATOM 0 H ARG A 11 -9.264 -14.811 2.672 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.307 -15.228 5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.167 -12.788 5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.642 -13.615 4.551 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.014 -13.089 6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.528 -14.771 6.884 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.115 -13.906 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.834 -12.328 7.579 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.890 -13.098 9.589 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.142 -15.812 8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.192 -16.765 9.530 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.868 -14.358 11.375 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.138 -15.967 11.353 1.00 0.00 H new HETATM 222 N NH2 A 12 -11.574 -16.219 3.310 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 0.016 1.889 -0.282 1.00 0.00 O HETATM 227 C1 DAO A 13 0.405 1.105 0.584 1.00 0.00 C HETATM 228 C2 DAO A 13 -0.509 0.557 1.672 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.533 1.532 2.272 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.893 2.497 3.289 1.00 0.00 C HETATM 231 C5 DAO A 13 -1.813 3.649 3.742 1.00 0.00 C HETATM 232 C6 DAO A 13 -1.887 4.802 2.717 1.00 0.00 C HETATM 233 C7 DAO A 13 -2.789 5.958 3.184 1.00 0.00 C HETATM 234 C8 DAO A 13 -2.815 7.128 2.177 1.00 0.00 C HETATM 235 C9 DAO A 13 -3.787 8.265 2.553 1.00 0.00 C HETATM 236 C10 DAO A 13 -3.303 9.169 3.710 1.00 0.00 C HETATM 237 C11 DAO A 13 -4.341 10.205 4.188 1.00 0.00 C HETATM 238 C12 DAO A 13 -4.636 11.327 3.180 1.00 0.00 C HETATM 0 H123 DAO A 13 -3.718 11.875 2.967 1.00 0.00 H new HETATM 0 H122 DAO A 13 -5.023 10.895 2.257 1.00 0.00 H new HETATM 0 H121 DAO A 13 -5.376 12.008 3.600 1.00 0.00 H new HETATM 0 H112 DAO A 13 -5.272 9.687 4.418 1.00 0.00 H new HETATM 0 H111 DAO A 13 -3.987 10.653 5.117 1.00 0.00 H new HETATM 0 H102 DAO A 13 -3.022 8.539 4.554 1.00 0.00 H new HETATM 0 H101 DAO A 13 -2.403 9.695 3.391 1.00 0.00 H new HETATM 0 H92 DAO A 13 -3.959 8.885 1.673 1.00 0.00 H new HETATM 0 H91 DAO A 13 -4.747 7.828 2.828 1.00 0.00 H new HETATM 0 H82 DAO A 13 -1.809 7.539 2.089 1.00 0.00 H new HETATM 0 H81 DAO A 13 -3.088 6.741 1.195 1.00 0.00 H new HETATM 0 H72 DAO A 13 -3.803 5.587 3.332 1.00 0.00 H new HETATM 0 H71 DAO A 13 -2.438 6.321 4.150 1.00 0.00 H new HETATM 0 H62 DAO A 13 -0.883 5.183 2.532 1.00 0.00 H new HETATM 0 H61 DAO A 13 -2.261 4.416 1.769 1.00 0.00 H new HETATM 0 H52 DAO A 13 -2.816 3.259 3.915 1.00 0.00 H new HETATM 0 H51 DAO A 13 -1.455 4.040 4.694 1.00 0.00 H new HETATM 0 H42 DAO A 13 -0.585 1.928 4.166 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.010 2.921 2.850 1.00 0.00 H new HETATM 0 H32 DAO A 13 -1.997 2.107 1.471 1.00 0.00 H new HETATM 0 H31 DAO A 13 -2.327 0.967 2.760 1.00 0.00 H new HETATM 0 H22 DAO A 13 -1.051 -0.296 1.263 1.00 0.00 H new HETATM 0 H21 DAO A 13 0.115 0.179 2.482 1.00 0.00 H new