USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, 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 H1 : A 1 PHE N : A 13 DAO C1 :(NH2R) 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+ 162:sc= -20.8! (180deg=-21.4!) USER MOD Single : A 2 GLN : amide:sc= -0.0157 K(o=-0.016,f=-2) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,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 2.527 -1.892 1.091 1.00 0.00 N ATOM 2 CA PHE A 1 3.541 -1.997 -0.011 1.00 0.00 C ATOM 3 C PHE A 1 3.159 -3.174 -0.957 1.00 0.00 C ATOM 4 O PHE A 1 2.885 -2.966 -2.140 1.00 0.00 O ATOM 5 CB PHE A 1 5.004 -2.091 0.534 1.00 0.00 C ATOM 6 CG PHE A 1 5.377 -1.211 1.744 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.264 0.182 1.686 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.716 -1.822 2.957 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.476 0.951 2.827 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.936 -1.052 4.094 1.00 0.00 C ATOM 11 CZ PHE A 1 5.815 0.334 4.030 1.00 0.00 C ATOM 0 H3 PHE A 1 2.922 -1.333 1.874 1.00 0.00 H new ATOM 0 HA PHE A 1 3.523 -1.078 -0.597 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.195 -3.130 0.803 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.682 -1.843 -0.282 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.011 0.663 0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.807 -2.897 3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.378 2.026 2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.201 -1.529 5.026 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.984 0.931 4.914 1.00 0.00 H new ATOM 21 N GLN A 2 3.094 -4.401 -0.408 1.00 0.00 N ATOM 22 CA GLN A 2 2.433 -5.567 -1.072 1.00 0.00 C ATOM 23 C GLN A 2 0.870 -5.540 -1.253 1.00 0.00 C ATOM 24 O GLN A 2 0.352 -6.361 -2.014 1.00 0.00 O ATOM 25 CB GLN A 2 2.966 -6.868 -0.400 1.00 0.00 C ATOM 26 CG GLN A 2 2.713 -7.123 1.117 1.00 0.00 C ATOM 27 CD GLN A 2 1.442 -7.910 1.476 1.00 0.00 C ATOM 28 OE1 GLN A 2 0.318 -7.523 1.187 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.561 -9.023 2.159 1.00 0.00 N ATOM 0 H GLN A 2 3.493 -4.624 0.504 1.00 0.00 H new ATOM 0 HA GLN A 2 2.722 -5.514 -2.122 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.542 -7.711 -0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.044 -6.896 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.572 -7.659 1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.672 -6.159 1.623 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.486 -9.369 2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.728 -9.543 2.436 1.00 0.00 H new ATOM 38 N TRP A 3 0.129 -4.618 -0.605 1.00 0.00 N ATOM 39 CA TRP A 3 -1.341 -4.459 -0.781 1.00 0.00 C ATOM 40 C TRP A 3 -1.754 -2.995 -1.146 1.00 0.00 C ATOM 41 O TRP A 3 -0.986 -2.037 -1.018 1.00 0.00 O ATOM 42 CB TRP A 3 -2.073 -5.010 0.480 1.00 0.00 C ATOM 43 CG TRP A 3 -2.082 -4.149 1.762 1.00 0.00 C ATOM 44 CD1 TRP A 3 -3.157 -3.327 2.156 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.114 -3.976 2.736 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.893 -2.643 3.355 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.624 -3.073 3.705 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.203 -4.482 2.857 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.831 -2.699 4.815 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.967 -4.103 3.961 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.456 -3.229 4.930 1.00 0.00 C ATOM 0 H TRP A 3 0.530 -3.956 0.060 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.656 -5.049 -1.642 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.109 -5.204 0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.625 -5.972 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.078 -3.233 1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.494 -1.985 3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.608 -5.148 2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.214 -2.017 5.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.969 -4.490 4.071 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.067 -2.961 5.779 1.00 0.00 H new ATOM 62 N GLN A 4 -3.026 -2.835 -1.546 1.00 0.00 N ATOM 63 CA GLN A 4 -3.665 -1.493 -1.710 1.00 0.00 C ATOM 64 C GLN A 4 -5.046 -1.352 -0.985 1.00 0.00 C ATOM 65 O GLN A 4 -5.211 -0.438 -0.173 1.00 0.00 O ATOM 66 CB GLN A 4 -3.586 -1.039 -3.192 1.00 0.00 C ATOM 67 CG GLN A 4 -4.455 -1.803 -4.234 1.00 0.00 C ATOM 68 CD GLN A 4 -5.491 -0.955 -4.976 1.00 0.00 C ATOM 69 OE1 GLN A 4 -5.462 -0.794 -6.190 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.430 -0.374 -4.268 1.00 0.00 N ATOM 0 H GLN A 4 -3.645 -3.615 -1.766 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.084 -0.752 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.862 0.015 -3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.545 -1.109 -3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.792 -2.260 -4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.974 -2.615 -3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.460 -0.504 -3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.130 0.207 -4.729 1.00 0.00 H new ATOM 79 N ARG A 5 -6.033 -2.233 -1.244 1.00 0.00 N ATOM 80 CA ARG A 5 -7.322 -2.270 -0.482 1.00 0.00 C ATOM 81 C ARG A 5 -7.720 -3.720 -0.019 1.00 0.00 C ATOM 82 O ARG A 5 -8.809 -4.225 -0.301 1.00 0.00 O ATOM 83 CB ARG A 5 -8.380 -1.505 -1.327 1.00 0.00 C ATOM 84 CG ARG A 5 -9.800 -1.449 -0.705 1.00 0.00 C ATOM 85 CD ARG A 5 -10.486 -0.068 -0.734 1.00 0.00 C ATOM 86 NE ARG A 5 -10.023 0.773 0.410 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.575 0.802 1.627 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.627 0.096 1.965 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.037 1.566 2.533 1.00 0.00 N ATOM 0 H ARG A 5 -5.972 -2.938 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.230 -1.758 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.029 -0.485 -1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.448 -1.975 -2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.436 -2.162 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.737 -1.782 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.264 0.435 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.568 -0.192 -0.687 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.217 1.377 0.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.070 -0.518 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.002 0.161 2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.214 2.124 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.439 1.607 3.470 1.00 0.00 H new ATOM 103 N ASN A 6 -6.831 -4.346 0.765 1.00 0.00 N ATOM 104 CA ASN A 6 -7.062 -5.634 1.479 1.00 0.00 C ATOM 105 C ASN A 6 -5.804 -5.896 2.368 1.00 0.00 C ATOM 106 O ASN A 6 -4.757 -6.291 1.847 1.00 0.00 O ATOM 107 CB ASN A 6 -7.327 -6.828 0.510 1.00 0.00 C ATOM 108 CG ASN A 6 -7.735 -8.145 1.184 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.889 -8.376 1.527 1.00 0.00 O ATOM 110 ND2 ASN A 6 -6.804 -9.038 1.418 1.00 0.00 N ATOM 0 H ASN A 6 -5.899 -3.968 0.932 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.964 -5.555 2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.112 -6.539 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.426 -7.004 -0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.043 -9.915 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.841 -8.856 1.137 1.00 0.00 H new ATOM 117 N ILE A 7 -5.903 -5.743 3.701 1.00 0.00 N ATOM 118 CA ILE A 7 -4.802 -6.059 4.645 1.00 0.00 C ATOM 119 C ILE A 7 -4.618 -7.614 4.839 1.00 0.00 C ATOM 120 O ILE A 7 -5.110 -8.425 4.045 1.00 0.00 O ATOM 121 CB ILE A 7 -5.152 -5.144 5.889 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.945 -4.425 6.510 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.115 -5.714 6.957 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.950 -5.204 7.389 1.00 0.00 C ATOM 0 H ILE A 7 -6.746 -5.397 4.159 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.789 -5.826 4.319 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.762 -4.385 5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.376 -3.982 5.692 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.332 -3.602 7.111 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.260 -4.977 7.746 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.075 -5.945 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.689 -6.622 7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.167 -4.530 7.737 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.474 -5.624 8.247 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.503 -6.010 6.806 1.00 0.00 H new ATOM 136 N ARG A 8 -3.914 -8.057 5.896 1.00 0.00 N ATOM 137 CA ARG A 8 -3.766 -9.513 6.237 1.00 0.00 C ATOM 138 C ARG A 8 -2.811 -10.283 5.237 1.00 0.00 C ATOM 139 O ARG A 8 -2.139 -9.681 4.391 1.00 0.00 O ATOM 140 CB ARG A 8 -5.146 -10.224 6.518 1.00 0.00 C ATOM 141 CG ARG A 8 -6.278 -9.394 7.189 1.00 0.00 C ATOM 142 CD ARG A 8 -7.354 -10.198 7.941 1.00 0.00 C ATOM 143 NE ARG A 8 -6.829 -10.578 9.285 1.00 0.00 N ATOM 144 CZ ARG A 8 -7.556 -10.755 10.389 1.00 0.00 C ATOM 145 NH1 ARG A 8 -8.865 -10.704 10.414 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.932 -10.991 11.507 1.00 0.00 N ATOM 0 H ARG A 8 -3.429 -7.435 6.543 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.246 -9.558 7.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.527 -10.599 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.951 -11.092 7.148 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.821 -8.694 7.889 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.770 -8.800 6.419 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.262 -9.604 8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.620 -11.091 7.375 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.822 -10.715 9.367 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.385 -10.520 9.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.364 -10.848 11.292 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.913 -11.036 11.523 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.462 -11.130 12.367 1.00 0.00 H new ATOM 160 N LYS A 9 -2.754 -11.629 5.301 1.00 0.00 N ATOM 161 CA LYS A 9 -2.204 -12.460 4.191 1.00 0.00 C ATOM 162 C LYS A 9 -3.355 -12.881 3.221 1.00 0.00 C ATOM 163 O LYS A 9 -3.898 -13.986 3.307 1.00 0.00 O ATOM 164 CB LYS A 9 -1.394 -13.615 4.844 1.00 0.00 C ATOM 165 CG LYS A 9 -0.689 -14.567 3.849 1.00 0.00 C ATOM 166 CD LYS A 9 0.253 -15.570 4.558 1.00 0.00 C ATOM 167 CE LYS A 9 0.755 -16.741 3.688 1.00 0.00 C ATOM 168 NZ LYS A 9 1.685 -16.292 2.614 1.00 0.00 N ATOM 0 H LYS A 9 -3.079 -12.169 6.103 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.511 -11.920 3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.642 -13.183 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.067 -14.202 5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.440 -15.117 3.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.116 -13.979 3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.118 -15.024 4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.267 -15.981 5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.260 -17.470 4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.099 -17.248 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.995 -17.114 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.197 -15.616 1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.514 -15.832 3.042 1.00 0.00 H new ATOM 182 N VAL A 10 -3.697 -11.967 2.292 1.00 0.00 N ATOM 183 CA VAL A 10 -4.688 -12.195 1.198 1.00 0.00 C ATOM 184 C VAL A 10 -6.142 -12.598 1.660 1.00 0.00 C ATOM 185 O VAL A 10 -6.598 -12.183 2.731 1.00 0.00 O ATOM 186 CB VAL A 10 -3.969 -12.907 -0.016 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.878 -14.450 0.033 1.00 0.00 C ATOM 188 CG2 VAL A 10 -4.516 -12.460 -1.384 1.00 0.00 C ATOM 0 H VAL A 10 -3.291 -11.031 2.272 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.023 -11.254 0.761 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.944 -12.557 0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.363 -14.813 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.325 -14.754 0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.882 -14.873 0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.983 -12.983 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.579 -12.694 -1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.374 -11.385 -1.499 1.00 0.00 H new ATOM 198 N ARG A 11 -6.899 -13.334 0.830 1.00 0.00 N ATOM 199 CA ARG A 11 -8.246 -13.864 1.192 1.00 0.00 C ATOM 200 C ARG A 11 -8.552 -15.188 0.418 1.00 0.00 C ATOM 201 O ARG A 11 -8.679 -16.254 1.012 1.00 0.00 O ATOM 202 CB ARG A 11 -9.337 -12.757 1.040 1.00 0.00 C ATOM 203 CG ARG A 11 -10.749 -13.093 1.585 1.00 0.00 C ATOM 204 CD ARG A 11 -10.861 -13.061 3.123 1.00 0.00 C ATOM 205 NE ARG A 11 -12.271 -13.346 3.516 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.774 -13.212 4.743 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.072 -12.812 5.774 1.00 0.00 N ATOM 208 NH2 ARG A 11 -14.032 -13.494 4.930 1.00 0.00 N ATOM 0 H ARG A 11 -6.604 -13.585 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.257 -14.139 2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.982 -11.858 1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.430 -12.513 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.465 -12.386 1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.035 -14.084 1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.191 -13.799 3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.555 -12.086 3.502 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.903 -13.671 2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.084 -12.584 5.661 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.513 -12.729 6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.606 -13.808 4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.443 -13.400 5.859 1.00 0.00 H new HETATM 222 N NH2 A 12 -8.704 -15.207 -0.897 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 1.518 0.233 0.017 1.00 0.00 O HETATM 227 C1 DAO A 13 1.411 -0.646 0.873 1.00 0.00 C HETATM 228 C2 DAO A 13 0.254 -0.700 1.866 1.00 0.00 C HETATM 229 C3 DAO A 13 -0.361 0.646 2.274 1.00 0.00 C HETATM 230 C4 DAO A 13 0.463 1.367 3.359 1.00 0.00 C HETATM 231 C5 DAO A 13 0.222 2.892 3.399 1.00 0.00 C HETATM 232 C6 DAO A 13 1.122 3.636 2.389 1.00 0.00 C HETATM 233 C7 DAO A 13 0.717 5.101 2.141 1.00 0.00 C HETATM 234 C8 DAO A 13 1.744 5.826 1.243 1.00 0.00 C HETATM 235 C9 DAO A 13 1.259 7.148 0.615 1.00 0.00 C HETATM 236 C10 DAO A 13 0.996 8.295 1.611 1.00 0.00 C HETATM 237 C11 DAO A 13 0.639 9.608 0.889 1.00 0.00 C HETATM 238 C12 DAO A 13 0.326 10.748 1.866 1.00 0.00 C HETATM 0 H123 DAO A 13 -0.521 10.468 2.492 1.00 0.00 H new HETATM 0 H122 DAO A 13 1.196 10.937 2.495 1.00 0.00 H new HETATM 0 H121 DAO A 13 0.081 11.650 1.306 1.00 0.00 H new HETATM 0 H112 DAO A 13 1.468 9.902 0.246 1.00 0.00 H new HETATM 0 H111 DAO A 13 -0.222 9.441 0.242 1.00 0.00 H new HETATM 0 H102 DAO A 13 0.183 8.016 2.281 1.00 0.00 H new HETATM 0 H101 DAO A 13 1.880 8.449 2.230 1.00 0.00 H new HETATM 0 H92 DAO A 13 2.003 7.481 -0.109 1.00 0.00 H new HETATM 0 H91 DAO A 13 0.341 6.952 0.061 1.00 0.00 H new HETATM 0 H82 DAO A 13 2.637 6.031 1.834 1.00 0.00 H new HETATM 0 H81 DAO A 13 2.040 5.150 0.441 1.00 0.00 H new HETATM 0 H72 DAO A 13 -0.266 5.134 1.671 1.00 0.00 H new HETATM 0 H71 DAO A 13 0.632 5.623 3.094 1.00 0.00 H new HETATM 0 H62 DAO A 13 2.150 3.611 2.749 1.00 0.00 H new HETATM 0 H61 DAO A 13 1.104 3.100 1.440 1.00 0.00 H new HETATM 0 H52 DAO A 13 -0.825 3.102 3.178 1.00 0.00 H new HETATM 0 H51 DAO A 13 0.416 3.265 4.404 1.00 0.00 H new HETATM 0 H42 DAO A 13 0.219 0.942 4.333 1.00 0.00 H new HETATM 0 H41 DAO A 13 1.522 1.178 3.186 1.00 0.00 H new HETATM 0 H32 DAO A 13 -0.439 1.287 1.396 1.00 0.00 H new HETATM 0 H31 DAO A 13 -1.374 0.483 2.641 1.00 0.00 H new HETATM 0 H22 DAO A 13 -0.534 -1.320 1.438 1.00 0.00 H new HETATM 0 H21 DAO A 13 0.602 -1.204 2.768 1.00 0.00 H new