USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 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 H : A 13 DPN N : A 12 SER C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -116:sc= 0.143 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0.00418 X(o=0.0042,f=-0.4) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (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=-0.46) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 79:sc= 0.493 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.396 -1.856 -0.551 1.00 0.00 N ATOM 2 CA ASP A 1 4.095 -1.759 -1.256 1.00 0.00 C ATOM 3 C ASP A 1 3.383 -3.118 -1.256 1.00 0.00 C ATOM 4 O ASP A 1 3.896 -4.086 -0.684 1.00 0.00 O ATOM 5 CB ASP A 1 4.275 -1.224 -2.684 1.00 0.00 C ATOM 6 CG ASP A 1 4.992 -2.267 -3.546 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.244 -2.239 -3.593 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.306 -3.144 -4.114 1.00 0.00 O ATOM 0 H1 ASP A 1 5.377 -1.255 0.297 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.567 -2.843 -0.272 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.158 -1.538 -1.183 1.00 0.00 H new ATOM 0 HA ASP A 1 3.468 -1.047 -0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.304 -0.987 -3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.850 -0.298 -2.665 1.00 0.00 H new ATOM 15 N TRP A 2 2.189 -3.198 -1.863 1.00 0.00 N ATOM 16 CA TRP A 2 1.327 -4.382 -1.844 1.00 0.00 C ATOM 17 C TRP A 2 0.965 -4.898 -3.242 1.00 0.00 C ATOM 18 O TRP A 2 -0.017 -5.629 -3.398 1.00 0.00 O ATOM 19 CB TRP A 2 0.075 -4.077 -0.997 1.00 0.00 C ATOM 20 CG TRP A 2 -0.876 -3.064 -1.575 1.00 0.00 C ATOM 21 CD1 TRP A 2 -0.719 -1.721 -1.536 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.129 -3.289 -2.299 1.00 0.00 C ATOM 23 NE1 TRP A 2 -1.762 -1.106 -2.197 1.00 0.00 N ATOM 24 CE2 TRP A 2 -2.660 -2.025 -2.697 1.00 0.00 C ATOM 25 CE3 TRP A 2 -2.872 -4.434 -2.667 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.851 -1.905 -3.432 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -4.068 -4.327 -3.403 1.00 0.00 C ATOM 28 CH2 TRP A 2 -4.556 -3.066 -3.790 1.00 0.00 C ATOM 0 H TRP A 2 1.790 -2.422 -2.392 1.00 0.00 H new ATOM 0 HA TRP A 2 1.887 -5.198 -1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.469 -5.008 -0.838 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.399 -3.726 -0.017 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.101 -1.206 -1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.857 -0.096 -2.303 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.515 -5.411 -2.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.220 -0.931 -3.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.614 -5.219 -3.672 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.470 -2.991 -4.361 1.00 0.00 H new ATOM 39 N GLU A 3 1.733 -4.523 -4.263 1.00 0.00 N ATOM 40 CA GLU A 3 1.510 -4.972 -5.624 1.00 0.00 C ATOM 41 C GLU A 3 1.805 -6.473 -5.718 1.00 0.00 C ATOM 42 O GLU A 3 2.714 -6.993 -5.060 1.00 0.00 O ATOM 43 CB GLU A 3 2.377 -4.169 -6.599 1.00 0.00 C ATOM 44 CG GLU A 3 1.863 -2.734 -6.789 1.00 0.00 C ATOM 45 CD GLU A 3 2.737 -1.928 -7.766 1.00 0.00 C ATOM 46 OE1 GLU A 3 2.825 -2.299 -8.961 1.00 0.00 O ATOM 47 OE2 GLU A 3 3.313 -0.890 -7.359 1.00 0.00 O ATOM 0 H GLU A 3 2.531 -3.895 -4.162 1.00 0.00 H new ATOM 0 HA GLU A 3 0.468 -4.806 -5.899 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.402 -4.140 -6.231 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.399 -4.675 -7.564 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.838 -2.763 -7.160 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.838 -2.228 -5.824 1.00 0.00 H new ATOM 54 N TYR A 4 1.023 -7.170 -6.543 1.00 0.00 N ATOM 55 CA TYR A 4 1.188 -8.589 -6.824 1.00 0.00 C ATOM 56 C TYR A 4 2.520 -8.846 -7.536 1.00 0.00 C ATOM 57 O TYR A 4 2.995 -8.009 -8.309 1.00 0.00 O ATOM 58 CB TYR A 4 -0.001 -9.056 -7.669 1.00 0.00 C ATOM 59 CG TYR A 4 -0.009 -10.528 -8.038 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.196 -11.503 -7.039 1.00 0.00 C ATOM 61 CD2 TYR A 4 0.133 -10.921 -9.384 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.241 -12.866 -7.380 1.00 0.00 C ATOM 63 CE2 TYR A 4 0.081 -12.282 -9.735 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.105 -13.263 -8.731 1.00 0.00 C ATOM 65 OH TYR A 4 -0.164 -14.587 -9.057 1.00 0.00 O ATOM 0 H TYR A 4 0.240 -6.750 -7.044 1.00 0.00 H new ATOM 0 HA TYR A 4 1.211 -9.156 -5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.919 -8.832 -7.126 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.022 -8.470 -8.588 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.305 -11.202 -6.007 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.282 -10.174 -10.149 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.379 -13.611 -6.610 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.183 -12.578 -10.769 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.054 -14.691 -10.025 1.00 0.00 H new ATOM 75 N HIS A 5 3.102 -10.019 -7.293 1.00 0.00 N ATOM 76 CA HIS A 5 4.278 -10.538 -7.982 1.00 0.00 C ATOM 77 C HIS A 5 3.839 -11.704 -8.873 1.00 0.00 C ATOM 78 O HIS A 5 3.050 -12.551 -8.444 1.00 0.00 O ATOM 79 CB HIS A 5 5.344 -10.984 -6.969 1.00 0.00 C ATOM 80 CG HIS A 5 4.917 -12.122 -6.071 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.074 -12.004 -4.960 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.265 -13.434 -6.227 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.933 -13.252 -4.482 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.635 -14.130 -5.220 1.00 0.00 N ATOM 0 H HIS A 5 2.751 -10.659 -6.581 1.00 0.00 H new ATOM 0 HA HIS A 5 4.726 -9.758 -8.598 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.241 -11.283 -7.512 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.617 -10.131 -6.348 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.908 -13.845 -6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.336 -13.515 -3.621 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.691 -15.136 -5.061 1.00 0.00 H new ATOM 92 N ALA A 6 4.339 -11.751 -10.109 1.00 0.00 N ATOM 93 CA ALA A 6 4.067 -12.846 -11.026 1.00 0.00 C ATOM 94 C ALA A 6 4.931 -14.051 -10.652 1.00 0.00 C ATOM 95 O ALA A 6 5.975 -13.917 -10.008 1.00 0.00 O ATOM 96 CB ALA A 6 4.314 -12.405 -12.475 1.00 0.00 C ATOM 0 H ALA A 6 4.944 -11.027 -10.498 1.00 0.00 H new ATOM 0 HA ALA A 6 3.019 -13.136 -10.947 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.106 -13.236 -13.149 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.659 -11.568 -12.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.353 -12.097 -12.589 1.00 0.00 H new ATOM 102 N HIS A 7 4.491 -15.228 -11.087 1.00 0.00 N ATOM 103 CA HIS A 7 5.240 -16.474 -10.960 1.00 0.00 C ATOM 104 C HIS A 7 6.316 -16.593 -12.063 1.00 0.00 C ATOM 105 O HIS A 7 7.495 -16.684 -11.702 1.00 0.00 O ATOM 106 CB HIS A 7 4.270 -17.671 -10.887 1.00 0.00 C ATOM 107 CG HIS A 7 4.920 -19.017 -11.102 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.571 -19.953 -12.053 1.00 0.00 N ATOM 109 CD2 HIS A 7 5.975 -19.533 -10.397 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.400 -21.003 -11.922 1.00 0.00 C ATOM 111 NE2 HIS A 7 6.280 -20.797 -10.922 1.00 0.00 N ATOM 0 H HIS A 7 3.588 -15.345 -11.546 1.00 0.00 H new ATOM 0 HA HIS A 7 5.795 -16.475 -10.022 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.782 -17.669 -9.912 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.488 -17.535 -11.635 1.00 0.00 H new ATOM 0 HD2 HIS A 7 6.485 -19.049 -9.577 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.366 -21.891 -12.535 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.017 -21.430 -10.611 1.00 0.00 H new ATOM 119 N PRO A 8 5.983 -16.598 -13.376 1.00 0.00 N ATOM 120 CA PRO A 8 6.972 -16.848 -14.425 1.00 0.00 C ATOM 121 C PRO A 8 7.874 -15.635 -14.697 1.00 0.00 C ATOM 122 O PRO A 8 9.062 -15.813 -14.964 1.00 0.00 O ATOM 123 CB PRO A 8 6.166 -17.252 -15.662 1.00 0.00 C ATOM 124 CG PRO A 8 4.868 -16.481 -15.478 1.00 0.00 C ATOM 125 CD PRO A 8 4.651 -16.542 -13.969 1.00 0.00 C ATOM 0 HA PRO A 8 7.665 -17.633 -14.123 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.675 -16.975 -16.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.996 -18.328 -15.702 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.953 -15.454 -15.833 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.044 -16.940 -16.024 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.103 -15.668 -13.617 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.064 -17.418 -13.694 1.00 0.00 H new ATOM 133 N LYS A 9 7.335 -14.410 -14.632 1.00 0.00 N ATOM 134 CA LYS A 9 8.088 -13.177 -14.847 1.00 0.00 C ATOM 135 C LYS A 9 8.595 -12.654 -13.491 1.00 0.00 C ATOM 136 O LYS A 9 7.821 -12.627 -12.530 1.00 0.00 O ATOM 137 CB LYS A 9 7.176 -12.167 -15.563 1.00 0.00 C ATOM 138 CG LYS A 9 7.847 -10.843 -15.976 1.00 0.00 C ATOM 139 CD LYS A 9 8.720 -10.943 -17.239 1.00 0.00 C ATOM 140 CE LYS A 9 7.863 -10.888 -18.513 1.00 0.00 C ATOM 141 NZ LYS A 9 8.692 -10.788 -19.740 1.00 0.00 N ATOM 0 H LYS A 9 6.349 -14.251 -14.425 1.00 0.00 H new ATOM 0 HA LYS A 9 8.961 -13.348 -15.477 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.768 -12.641 -16.456 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.333 -11.939 -14.910 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.073 -10.093 -16.142 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.463 -10.488 -15.150 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.444 -10.128 -17.249 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.287 -11.873 -17.219 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.240 -11.781 -18.569 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.190 -10.032 -18.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.073 -10.754 -20.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.268 -9.923 -19.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.316 -11.617 -19.806 1.00 0.00 H new HETATM 155 N HYP A 10 9.863 -12.227 -13.383 1.00 0.00 N HETATM 156 CA HYP A 10 10.395 -11.635 -12.164 1.00 0.00 C HETATM 157 C HYP A 10 9.885 -10.199 -11.996 1.00 0.00 C HETATM 158 O HYP A 10 9.267 -9.634 -12.898 1.00 0.00 O HETATM 159 CB HYP A 10 11.918 -11.713 -12.305 1.00 0.00 C HETATM 160 CG HYP A 10 12.141 -11.668 -13.813 1.00 0.00 C HETATM 161 CD HYP A 10 10.865 -12.237 -14.432 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.293 -12.383 -14.210 1.00 0.00 O HETATM 0 HD23 HYP A 10 11.030 -13.249 -14.802 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.544 -11.635 -15.282 1.00 0.00 H new HETATM 0 HG HYP A 10 12.327 -10.649 -14.153 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.393 -12.327 -15.183 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.410 -10.881 -11.802 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.315 -12.629 -11.868 1.00 0.00 H new HETATM 0 HA HYP A 10 10.070 -12.160 -11.266 1.00 0.00 H new ATOM 170 N ASN A 11 10.186 -9.607 -10.839 1.00 0.00 N ATOM 171 CA ASN A 11 9.676 -8.309 -10.390 1.00 0.00 C ATOM 172 C ASN A 11 10.000 -7.209 -11.401 1.00 0.00 C ATOM 173 O ASN A 11 9.138 -6.754 -12.156 1.00 0.00 O ATOM 174 CB ASN A 11 10.277 -7.961 -9.013 1.00 0.00 C ATOM 175 CG ASN A 11 9.657 -8.720 -7.834 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.820 -9.607 -7.996 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.063 -8.384 -6.615 1.00 0.00 N ATOM 0 H ASN A 11 10.817 -10.035 -10.162 1.00 0.00 H new ATOM 0 HA ASN A 11 8.591 -8.377 -10.304 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.347 -8.165 -9.037 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.160 -6.891 -8.841 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.680 -8.863 -5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.758 -7.647 -6.494 1.00 0.00 H new ATOM 184 N SER A 12 11.269 -6.797 -11.439 1.00 0.00 N ATOM 185 CA SER A 12 11.747 -5.750 -12.332 1.00 0.00 C ATOM 186 C SER A 12 11.567 -6.182 -13.799 1.00 0.00 C ATOM 187 O SER A 12 11.468 -5.335 -14.689 1.00 0.00 O ATOM 188 CB SER A 12 13.211 -5.437 -11.979 1.00 0.00 C ATOM 189 OG SER A 12 13.568 -4.100 -12.294 1.00 0.00 O ATOM 0 H SER A 12 11.998 -7.188 -10.842 1.00 0.00 H new ATOM 0 HA SER A 12 11.165 -4.837 -12.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.371 -5.612 -10.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.866 -6.122 -12.517 1.00 0.00 H new ATOM 0 HG SER A 12 14.505 -3.946 -12.052 1.00 0.00 H new HETATM 195 N DPN A 13 11.465 -7.504 -14.022 1.00 0.00 N HETATM 196 CA DPN A 13 11.171 -8.184 -15.278 1.00 0.00 C HETATM 197 C DPN A 13 10.044 -7.525 -16.093 1.00 0.00 C HETATM 198 O DPN A 13 10.063 -7.545 -17.326 1.00 0.00 O HETATM 199 CB DPN A 13 12.466 -8.460 -16.058 1.00 0.00 C HETATM 200 CG DPN A 13 13.448 -7.310 -16.190 1.00 0.00 C HETATM 201 CD1 DPN A 13 14.356 -7.043 -15.143 1.00 0.00 C HETATM 202 CD2 DPN A 13 13.466 -6.516 -17.352 1.00 0.00 C HETATM 203 CE1 DPN A 13 15.277 -5.987 -15.263 1.00 0.00 C HETATM 204 CE2 DPN A 13 14.391 -5.464 -17.470 1.00 0.00 C HETATM 205 CZ DPN A 13 15.297 -5.199 -16.428 1.00 0.00 C HETATM 0 HZ DPN A 13 16.014 -4.384 -16.523 1.00 0.00 H new HETATM 0 HE2 DPN A 13 14.406 -4.852 -18.372 1.00 0.00 H new HETATM 0 HE1 DPN A 13 15.976 -5.779 -14.453 1.00 0.00 H new HETATM 0 HD2 DPN A 13 12.763 -6.717 -18.160 1.00 0.00 H new HETATM 0 HD1 DPN A 13 14.343 -7.655 -14.241 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.981 -9.292 -15.577 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.194 -8.790 -17.061 1.00 0.00 H new HETATM 0 HA DPN A 13 10.746 -9.159 -15.038 1.00 0.00 H new HETATM 0 H2 DPN A 13 12.196 -7.862 -13.407 1.00 0.00 H new ATOM 215 N TRP A 14 9.050 -6.940 -15.415 1.00 0.00 N ATOM 216 CA TRP A 14 7.938 -6.245 -16.065 1.00 0.00 C ATOM 217 C TRP A 14 8.345 -4.992 -16.869 1.00 0.00 C ATOM 218 O TRP A 14 7.492 -4.444 -17.573 1.00 0.00 O ATOM 219 CB TRP A 14 6.889 -5.884 -15.003 1.00 0.00 C ATOM 220 CG TRP A 14 5.801 -6.886 -14.795 1.00 0.00 C ATOM 221 CD1 TRP A 14 4.970 -7.383 -15.740 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.347 -7.452 -13.538 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.035 -8.211 -15.150 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.199 -8.261 -13.781 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.775 -7.317 -12.206 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.490 -8.878 -12.739 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.096 -7.953 -11.161 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.944 -8.719 -11.419 1.00 0.00 C ATOM 0 H TRP A 14 8.996 -6.936 -14.396 1.00 0.00 H new ATOM 0 HA TRP A 14 7.528 -6.933 -16.804 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.400 -5.729 -14.053 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.433 -4.933 -15.279 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.029 -7.165 -16.796 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.315 -8.721 -15.662 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.642 -6.712 -11.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.609 -9.466 -12.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.459 -7.855 -10.148 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.410 -9.184 -10.604 1.00 0.00 H new ATOM 239 N THR A 15 9.590 -4.517 -16.762 1.00 0.00 N ATOM 240 CA THR A 15 10.075 -3.333 -17.466 1.00 0.00 C ATOM 241 C THR A 15 10.551 -3.766 -18.866 1.00 0.00 C ATOM 242 O THR A 15 9.687 -3.995 -19.744 1.00 0.00 O ATOM 243 CB THR A 15 11.140 -2.613 -16.609 1.00 0.00 C ATOM 244 OG1 THR A 15 10.733 -2.542 -15.247 1.00 0.00 O ATOM 245 CG2 THR A 15 11.375 -1.177 -17.098 1.00 0.00 C ATOM 246 OXT THR A 15 11.772 -3.906 -19.104 1.00 0.00 O ATOM 0 H THR A 15 10.299 -4.954 -16.173 1.00 0.00 H new ATOM 0 HA THR A 15 9.288 -2.594 -17.617 1.00 0.00 H new ATOM 0 HB THR A 15 12.058 -3.193 -16.702 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.901 -3.403 -14.810 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.130 -0.699 -16.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.719 -1.196 -18.132 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.443 -0.614 -17.036 1.00 0.00 H new TER 254 THR A 15