USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 114 hydrogens (16 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 10 HYP H : A 10 HYP N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 13 DPN H2 : A 13 DPN N : A 12 SER C :(H bumps) USER MOD NoAdj-H: A 13 DPN H : A 13 DPN N : A 12 SER C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 160:sc= 0.6 (180deg=0.405) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.013) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -114:sc= 0.326 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 SER OG : rot 180:sc= 0.016 USER MOD Single : A 15 THR OG1 : rot -66:sc= 0.453 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.296 -0.832 -3.690 1.00 0.00 N ATOM 2 CA ASP A 1 4.972 -1.280 -4.182 1.00 0.00 C ATOM 3 C ASP A 1 4.688 -2.680 -3.650 1.00 0.00 C ATOM 4 O ASP A 1 5.597 -3.514 -3.608 1.00 0.00 O ATOM 5 CB ASP A 1 4.891 -1.261 -5.720 1.00 0.00 C ATOM 6 CG ASP A 1 5.032 0.157 -6.299 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.872 0.938 -5.791 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.328 0.491 -7.280 1.00 0.00 O ATOM 0 H1 ASP A 1 6.648 -0.061 -4.293 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.206 -0.493 -2.711 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.965 -1.628 -3.721 1.00 0.00 H new ATOM 0 HA ASP A 1 4.217 -0.584 -3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.675 -1.897 -6.130 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.938 -1.686 -6.036 1.00 0.00 H new ATOM 15 N TRP A 2 3.441 -2.958 -3.242 1.00 0.00 N ATOM 16 CA TRP A 2 3.026 -4.246 -2.672 1.00 0.00 C ATOM 17 C TRP A 2 1.932 -4.922 -3.514 1.00 0.00 C ATOM 18 O TRP A 2 1.145 -5.728 -3.009 1.00 0.00 O ATOM 19 CB TRP A 2 2.633 -4.063 -1.193 1.00 0.00 C ATOM 20 CG TRP A 2 1.370 -3.299 -0.913 1.00 0.00 C ATOM 21 CD1 TRP A 2 1.233 -1.954 -0.946 1.00 0.00 C ATOM 22 CD2 TRP A 2 0.052 -3.818 -0.543 1.00 0.00 C ATOM 23 NE1 TRP A 2 -0.068 -1.607 -0.647 1.00 0.00 N ATOM 24 CE2 TRP A 2 -0.846 -2.718 -0.392 1.00 0.00 C ATOM 25 CE3 TRP A 2 -0.478 -5.108 -0.318 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.197 -2.892 -0.050 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.831 -5.295 0.025 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.691 -4.191 0.157 1.00 0.00 C ATOM 0 H TRP A 2 2.680 -2.281 -3.300 1.00 0.00 H new ATOM 0 HA TRP A 2 3.871 -4.933 -2.701 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.538 -5.051 -0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.454 -3.558 -0.684 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.025 -1.255 -1.173 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.413 -0.647 -0.618 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.168 -5.969 -0.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.849 -2.037 0.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.210 -6.293 0.188 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.729 -4.341 0.417 1.00 0.00 H new ATOM 39 N GLU A 3 1.883 -4.584 -4.803 1.00 0.00 N ATOM 40 CA GLU A 3 0.971 -5.175 -5.772 1.00 0.00 C ATOM 41 C GLU A 3 1.332 -6.651 -6.009 1.00 0.00 C ATOM 42 O GLU A 3 2.414 -7.119 -5.637 1.00 0.00 O ATOM 43 CB GLU A 3 0.992 -4.363 -7.083 1.00 0.00 C ATOM 44 CG GLU A 3 -0.079 -3.261 -7.129 1.00 0.00 C ATOM 45 CD GLU A 3 0.202 -2.093 -6.168 1.00 0.00 C ATOM 46 OE1 GLU A 3 0.892 -1.128 -6.573 1.00 0.00 O ATOM 47 OE2 GLU A 3 -0.294 -2.111 -5.018 1.00 0.00 O ATOM 0 H GLU A 3 2.493 -3.874 -5.208 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.045 -5.143 -5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.976 -3.910 -7.207 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.844 -5.040 -7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.149 -2.876 -8.146 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.048 -3.697 -6.886 1.00 0.00 H new ATOM 54 N TYR A 4 0.408 -7.381 -6.642 1.00 0.00 N ATOM 55 CA TYR A 4 0.562 -8.784 -7.014 1.00 0.00 C ATOM 56 C TYR A 4 1.839 -9.007 -7.833 1.00 0.00 C ATOM 57 O TYR A 4 2.219 -8.172 -8.658 1.00 0.00 O ATOM 58 CB TYR A 4 -0.678 -9.224 -7.800 1.00 0.00 C ATOM 59 CG TYR A 4 -0.661 -10.655 -8.305 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.799 -11.725 -7.400 1.00 0.00 C ATOM 61 CD2 TYR A 4 -0.534 -10.915 -9.684 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.812 -13.051 -7.868 1.00 0.00 C ATOM 63 CE2 TYR A 4 -0.552 -12.238 -10.161 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.690 -13.314 -9.253 1.00 0.00 C ATOM 65 OH TYR A 4 -0.713 -14.603 -9.702 1.00 0.00 O ATOM 0 H TYR A 4 -0.496 -6.996 -6.917 1.00 0.00 H new ATOM 0 HA TYR A 4 0.655 -9.387 -6.111 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.554 -9.092 -7.165 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.800 -8.558 -8.654 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.895 -11.527 -6.343 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.422 -10.095 -10.378 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.915 -13.869 -7.170 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.461 -12.432 -11.219 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.619 -14.611 -10.677 1.00 0.00 H new ATOM 75 N HIS A 5 2.478 -10.153 -7.606 1.00 0.00 N ATOM 76 CA HIS A 5 3.684 -10.604 -8.295 1.00 0.00 C ATOM 77 C HIS A 5 3.314 -11.728 -9.267 1.00 0.00 C ATOM 78 O HIS A 5 2.461 -12.565 -8.956 1.00 0.00 O ATOM 79 CB HIS A 5 4.737 -11.077 -7.279 1.00 0.00 C ATOM 80 CG HIS A 5 4.316 -12.270 -6.453 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.631 -13.604 -6.731 1.00 0.00 N ATOM 82 CD2 HIS A 5 3.553 -12.220 -5.320 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.038 -14.321 -5.761 1.00 0.00 C ATOM 84 NE2 HIS A 5 3.386 -13.519 -4.901 1.00 0.00 N ATOM 0 H HIS A 5 2.155 -10.821 -6.906 1.00 0.00 H new ATOM 0 HA HIS A 5 4.116 -9.776 -8.857 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.654 -11.326 -7.814 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.973 -10.251 -6.608 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.158 -11.333 -4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.080 -15.397 -5.683 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.860 -13.821 -4.081 1.00 0.00 H new ATOM 92 N ALA A 6 3.948 -11.752 -10.441 1.00 0.00 N ATOM 93 CA ALA A 6 3.779 -12.823 -11.410 1.00 0.00 C ATOM 94 C ALA A 6 4.649 -14.012 -10.999 1.00 0.00 C ATOM 95 O ALA A 6 5.686 -13.850 -10.352 1.00 0.00 O ATOM 96 CB ALA A 6 4.137 -12.334 -12.819 1.00 0.00 C ATOM 0 H ALA A 6 4.595 -11.023 -10.742 1.00 0.00 H new ATOM 0 HA ALA A 6 2.736 -13.139 -11.429 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.005 -13.148 -13.531 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.486 -11.504 -13.092 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.175 -12.002 -12.836 1.00 0.00 H new ATOM 102 N HIS A 7 4.231 -15.206 -11.413 1.00 0.00 N ATOM 103 CA HIS A 7 5.006 -16.432 -11.249 1.00 0.00 C ATOM 104 C HIS A 7 6.144 -16.529 -12.290 1.00 0.00 C ATOM 105 O HIS A 7 7.298 -16.645 -11.861 1.00 0.00 O ATOM 106 CB HIS A 7 4.071 -17.658 -11.234 1.00 0.00 C ATOM 107 CG HIS A 7 4.780 -18.982 -11.403 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.764 -19.507 -10.590 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.579 -19.879 -12.420 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.145 -20.686 -11.112 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.449 -20.961 -12.233 1.00 0.00 N ATOM 0 H HIS A 7 3.334 -15.350 -11.877 1.00 0.00 H new ATOM 0 HA HIS A 7 5.506 -16.410 -10.281 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.522 -17.670 -10.292 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.335 -17.549 -12.030 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.871 -19.770 -13.228 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.906 -21.326 -10.690 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.538 -21.788 -12.824 1.00 0.00 H new ATOM 119 N PRO A 8 5.890 -16.497 -13.621 1.00 0.00 N ATOM 120 CA PRO A 8 6.935 -16.747 -14.612 1.00 0.00 C ATOM 121 C PRO A 8 7.882 -15.553 -14.800 1.00 0.00 C ATOM 122 O PRO A 8 9.085 -15.761 -14.960 1.00 0.00 O ATOM 123 CB PRO A 8 6.202 -17.110 -15.906 1.00 0.00 C ATOM 124 CG PRO A 8 4.901 -16.331 -15.780 1.00 0.00 C ATOM 125 CD PRO A 8 4.595 -16.424 -14.289 1.00 0.00 C ATOM 0 HA PRO A 8 7.590 -17.554 -14.283 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.768 -16.814 -16.789 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.026 -18.183 -15.985 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.015 -15.297 -16.106 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.107 -16.770 -16.384 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.029 -15.556 -13.951 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.991 -17.304 -14.068 1.00 0.00 H new ATOM 133 N LYS A 9 7.370 -14.314 -14.777 1.00 0.00 N ATOM 134 CA LYS A 9 8.182 -13.105 -14.900 1.00 0.00 C ATOM 135 C LYS A 9 8.550 -12.601 -13.494 1.00 0.00 C ATOM 136 O LYS A 9 7.678 -12.568 -12.622 1.00 0.00 O ATOM 137 CB LYS A 9 7.405 -12.056 -15.716 1.00 0.00 C ATOM 138 CG LYS A 9 8.205 -10.797 -16.106 1.00 0.00 C ATOM 139 CD LYS A 9 9.222 -11.046 -17.239 1.00 0.00 C ATOM 140 CE LYS A 9 8.609 -10.866 -18.637 1.00 0.00 C ATOM 141 NZ LYS A 9 8.603 -9.448 -19.077 1.00 0.00 N ATOM 0 H LYS A 9 6.373 -14.126 -14.672 1.00 0.00 H new ATOM 0 HA LYS A 9 9.112 -13.311 -15.430 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.037 -12.529 -16.627 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.532 -11.747 -15.141 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.511 -10.016 -16.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.733 -10.425 -15.228 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.062 -10.361 -17.124 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.620 -12.057 -17.149 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.170 -11.464 -19.356 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.588 -11.246 -18.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.622 -9.113 -19.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.114 -8.867 -18.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.070 -9.370 -20.003 1.00 0.00 H new HETATM 155 N HYP A 10 9.808 -12.200 -13.248 1.00 0.00 N HETATM 156 CA HYP A 10 10.216 -11.642 -11.967 1.00 0.00 C HETATM 157 C HYP A 10 9.664 -10.222 -11.796 1.00 0.00 C HETATM 158 O HYP A 10 9.105 -9.643 -12.727 1.00 0.00 O HETATM 159 CB HYP A 10 11.747 -11.691 -11.963 1.00 0.00 C HETATM 160 CG HYP A 10 12.123 -11.655 -13.440 1.00 0.00 C HETATM 161 CD HYP A 10 10.913 -12.208 -14.188 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.299 -12.387 -13.716 1.00 0.00 O HETATM 0 HD23 HYP A 10 11.108 -13.218 -14.548 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.684 -11.597 -15.061 1.00 0.00 H new HETATM 0 HG HYP A 10 12.355 -10.639 -13.758 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.499 -12.336 -14.674 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.172 -10.845 -11.423 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.116 -12.596 -11.480 1.00 0.00 H new HETATM 0 HA HYP A 10 9.820 -12.206 -11.122 1.00 0.00 H new ATOM 170 N ASN A 11 9.865 -9.666 -10.599 1.00 0.00 N ATOM 171 CA ASN A 11 9.337 -8.375 -10.152 1.00 0.00 C ATOM 172 C ASN A 11 9.716 -7.258 -11.124 1.00 0.00 C ATOM 173 O ASN A 11 8.910 -6.816 -11.946 1.00 0.00 O ATOM 174 CB ASN A 11 9.867 -8.062 -8.739 1.00 0.00 C ATOM 175 CG ASN A 11 9.216 -8.909 -7.644 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.000 -9.089 -7.613 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.009 -9.455 -6.727 1.00 0.00 N ATOM 0 H ASN A 11 10.426 -10.125 -9.882 1.00 0.00 H new ATOM 0 HA ASN A 11 8.249 -8.435 -10.124 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.945 -8.223 -8.720 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.698 -7.007 -8.521 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.610 -10.031 -5.986 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.016 -9.297 -6.765 1.00 0.00 H new ATOM 184 N SER A 12 10.973 -6.822 -11.057 1.00 0.00 N ATOM 185 CA SER A 12 11.516 -5.774 -11.908 1.00 0.00 C ATOM 186 C SER A 12 11.435 -6.175 -13.388 1.00 0.00 C ATOM 187 O SER A 12 11.397 -5.308 -14.257 1.00 0.00 O ATOM 188 CB SER A 12 12.963 -5.498 -11.475 1.00 0.00 C ATOM 189 OG SER A 12 13.075 -5.468 -10.053 1.00 0.00 O ATOM 0 H SER A 12 11.653 -7.197 -10.395 1.00 0.00 H new ATOM 0 HA SER A 12 10.929 -4.862 -11.798 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.620 -6.268 -11.879 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.295 -4.546 -11.890 1.00 0.00 H new ATOM 0 HG SER A 12 14.006 -5.292 -9.802 1.00 0.00 H new HETATM 195 N DPN A 13 11.350 -7.487 -13.653 1.00 0.00 N HETATM 196 CA DPN A 13 11.155 -8.127 -14.947 1.00 0.00 C HETATM 197 C DPN A 13 10.071 -7.483 -15.827 1.00 0.00 C HETATM 198 O DPN A 13 10.110 -7.598 -17.055 1.00 0.00 O HETATM 199 CB DPN A 13 12.503 -8.378 -15.641 1.00 0.00 C HETATM 200 CG DPN A 13 13.484 -7.221 -15.688 1.00 0.00 C HETATM 201 CD1 DPN A 13 14.324 -6.972 -14.582 1.00 0.00 C HETATM 202 CD2 DPN A 13 13.577 -6.411 -16.835 1.00 0.00 C HETATM 203 CE1 DPN A 13 15.255 -5.918 -14.630 1.00 0.00 C HETATM 204 CE2 DPN A 13 14.511 -5.362 -16.882 1.00 0.00 C HETATM 205 CZ DPN A 13 15.351 -5.115 -15.781 1.00 0.00 C HETATM 0 HZ DPN A 13 16.076 -4.302 -15.820 1.00 0.00 H new HETATM 0 HE2 DPN A 13 14.585 -4.739 -17.773 1.00 0.00 H new HETATM 0 HE1 DPN A 13 15.902 -5.724 -13.775 1.00 0.00 H new HETATM 0 HD2 DPN A 13 12.924 -6.597 -17.688 1.00 0.00 H new HETATM 0 HD1 DPN A 13 14.252 -7.596 -13.691 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.991 -9.214 -15.140 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.302 -8.693 -16.665 1.00 0.00 H new HETATM 0 HA DPN A 13 10.723 -9.109 -14.755 1.00 0.00 H new ATOM 215 N TRP A 14 9.072 -6.841 -15.215 1.00 0.00 N ATOM 216 CA TRP A 14 8.013 -6.155 -15.949 1.00 0.00 C ATOM 217 C TRP A 14 8.484 -4.926 -16.748 1.00 0.00 C ATOM 218 O TRP A 14 7.733 -4.490 -17.627 1.00 0.00 O ATOM 219 CB TRP A 14 6.896 -5.759 -14.974 1.00 0.00 C ATOM 220 CG TRP A 14 5.769 -6.733 -14.864 1.00 0.00 C ATOM 221 CD1 TRP A 14 4.996 -7.192 -15.874 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.222 -7.320 -13.655 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.015 -8.023 -15.371 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.089 -8.116 -13.996 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.559 -7.218 -12.295 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.315 -8.761 -13.021 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.810 -7.877 -11.315 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.680 -8.638 -11.670 1.00 0.00 C ATOM 0 H TRP A 14 8.977 -6.784 -14.201 1.00 0.00 H new ATOM 0 HA TRP A 14 7.647 -6.861 -16.695 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.332 -5.620 -13.985 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.492 -4.795 -15.282 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.126 -6.946 -16.917 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.323 -8.507 -15.943 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.410 -6.621 -12.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.451 -9.344 -13.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.101 -7.802 -10.278 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.095 -9.126 -10.905 1.00 0.00 H new ATOM 239 N THR A 15 9.650 -4.336 -16.457 1.00 0.00 N ATOM 240 CA THR A 15 10.053 -3.091 -17.123 1.00 0.00 C ATOM 241 C THR A 15 10.531 -3.355 -18.562 1.00 0.00 C ATOM 242 O THR A 15 10.433 -2.424 -19.396 1.00 0.00 O ATOM 243 CB THR A 15 11.034 -2.259 -16.272 1.00 0.00 C ATOM 244 OG1 THR A 15 12.218 -2.965 -15.948 1.00 0.00 O ATOM 245 CG2 THR A 15 10.363 -1.785 -14.973 1.00 0.00 C ATOM 246 OXT THR A 15 10.959 -4.488 -18.888 1.00 0.00 O ATOM 0 H THR A 15 10.321 -4.693 -15.777 1.00 0.00 H new ATOM 0 HA THR A 15 9.169 -2.460 -17.216 1.00 0.00 H new ATOM 0 HB THR A 15 11.312 -1.402 -16.885 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.000 -3.713 -15.353 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.074 -1.200 -14.389 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.497 -1.168 -15.215 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.041 -2.650 -14.393 1.00 0.00 H new TER 254 THR A 15