USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, 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 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+ -109:sc= 0.0685 (180deg=-0.00754) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.13) 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=-0.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.77 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.948 0.228 -5.777 1.00 0.00 N ATOM 2 CA ASP A 1 2.702 -0.299 -5.167 1.00 0.00 C ATOM 3 C ASP A 1 2.914 -1.732 -4.693 1.00 0.00 C ATOM 4 O ASP A 1 3.776 -2.445 -5.212 1.00 0.00 O ATOM 5 CB ASP A 1 1.505 -0.223 -6.128 1.00 0.00 C ATOM 6 CG ASP A 1 1.143 1.233 -6.426 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.844 1.986 -5.470 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.199 1.643 -7.609 1.00 0.00 O ATOM 0 H1 ASP A 1 4.366 0.944 -5.149 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.624 -0.551 -5.914 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.728 0.661 -6.697 1.00 0.00 H new ATOM 0 HA ASP A 1 2.466 0.333 -4.311 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.744 -0.741 -7.057 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.648 -0.734 -5.690 1.00 0.00 H new ATOM 15 N TRP A 2 2.110 -2.190 -3.726 1.00 0.00 N ATOM 16 CA TRP A 2 2.248 -3.495 -3.066 1.00 0.00 C ATOM 17 C TRP A 2 1.651 -4.654 -3.888 1.00 0.00 C ATOM 18 O TRP A 2 1.189 -5.651 -3.327 1.00 0.00 O ATOM 19 CB TRP A 2 1.657 -3.398 -1.644 1.00 0.00 C ATOM 20 CG TRP A 2 0.168 -3.199 -1.544 1.00 0.00 C ATOM 21 CD1 TRP A 2 -0.492 -2.031 -1.720 1.00 0.00 C ATOM 22 CD2 TRP A 2 -0.868 -4.188 -1.237 1.00 0.00 C ATOM 23 NE1 TRP A 2 -1.849 -2.230 -1.577 1.00 0.00 N ATOM 24 CE2 TRP A 2 -2.142 -3.544 -1.282 1.00 0.00 C ATOM 25 CE3 TRP A 2 -0.864 -5.566 -0.923 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.343 -4.234 -1.047 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -2.061 -6.268 -0.684 1.00 0.00 C ATOM 28 CH2 TRP A 2 -3.300 -5.606 -0.749 1.00 0.00 C ATOM 0 H TRP A 2 1.323 -1.648 -3.370 1.00 0.00 H new ATOM 0 HA TRP A 2 3.308 -3.739 -2.991 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.916 -4.309 -1.105 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.146 -2.572 -1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.025 -1.082 -1.940 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.549 -1.495 -1.677 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.078 -6.092 -0.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.289 -3.715 -1.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.027 -7.322 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.215 -6.151 -0.570 1.00 0.00 H new ATOM 39 N GLU A 3 1.616 -4.510 -5.214 1.00 0.00 N ATOM 40 CA GLU A 3 0.977 -5.455 -6.120 1.00 0.00 C ATOM 41 C GLU A 3 1.749 -6.782 -6.095 1.00 0.00 C ATOM 42 O GLU A 3 2.984 -6.793 -6.071 1.00 0.00 O ATOM 43 CB GLU A 3 0.892 -4.850 -7.532 1.00 0.00 C ATOM 44 CG GLU A 3 -0.117 -5.600 -8.416 1.00 0.00 C ATOM 45 CD GLU A 3 -0.235 -4.986 -9.824 1.00 0.00 C ATOM 46 OE1 GLU A 3 -0.545 -3.776 -9.948 1.00 0.00 O ATOM 47 OE2 GLU A 3 -0.058 -5.718 -10.827 1.00 0.00 O ATOM 0 H GLU A 3 2.041 -3.716 -5.694 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.044 -5.660 -5.798 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.604 -3.801 -7.461 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.876 -4.879 -7.999 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.185 -6.644 -8.502 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.095 -5.590 -7.935 1.00 0.00 H new ATOM 54 N TYR A 4 1.021 -7.902 -6.084 1.00 0.00 N ATOM 55 CA TYR A 4 1.599 -9.240 -6.042 1.00 0.00 C ATOM 56 C TYR A 4 2.419 -9.520 -7.303 1.00 0.00 C ATOM 57 O TYR A 4 2.037 -9.138 -8.414 1.00 0.00 O ATOM 58 CB TYR A 4 0.483 -10.271 -5.863 1.00 0.00 C ATOM 59 CG TYR A 4 0.940 -11.715 -5.767 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.746 -12.132 -4.689 1.00 0.00 C ATOM 61 CD2 TYR A 4 0.547 -12.649 -6.746 1.00 0.00 C ATOM 62 CE1 TYR A 4 2.173 -13.469 -4.600 1.00 0.00 C ATOM 63 CE2 TYR A 4 0.973 -13.987 -6.666 1.00 0.00 C ATOM 64 CZ TYR A 4 1.798 -14.402 -5.594 1.00 0.00 C ATOM 65 OH TYR A 4 2.228 -15.694 -5.508 1.00 0.00 O ATOM 0 H TYR A 4 0.001 -7.901 -6.104 1.00 0.00 H new ATOM 0 HA TYR A 4 2.279 -9.310 -5.193 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.076 -10.024 -4.960 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.209 -10.182 -6.700 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.037 -11.422 -3.929 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.086 -12.335 -7.563 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.789 -13.784 -3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.671 -14.697 -7.422 1.00 0.00 H new ATOM 0 HH TYR A 4 1.881 -16.206 -6.268 1.00 0.00 H new ATOM 75 N HIS A 5 3.546 -10.202 -7.117 1.00 0.00 N ATOM 76 CA HIS A 5 4.463 -10.567 -8.191 1.00 0.00 C ATOM 77 C HIS A 5 3.817 -11.595 -9.126 1.00 0.00 C ATOM 78 O HIS A 5 3.050 -12.457 -8.687 1.00 0.00 O ATOM 79 CB HIS A 5 5.807 -11.049 -7.624 1.00 0.00 C ATOM 80 CG HIS A 5 5.712 -12.288 -6.766 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.568 -12.286 -5.375 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.751 -13.579 -7.207 1.00 0.00 C ATOM 83 CE1 HIS A 5 5.521 -13.580 -5.018 1.00 0.00 C ATOM 84 NE2 HIS A 5 5.621 -14.379 -6.096 1.00 0.00 N ATOM 0 H HIS A 5 3.852 -10.522 -6.198 1.00 0.00 H new ATOM 0 HA HIS A 5 4.675 -9.681 -8.789 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.487 -11.246 -8.452 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.248 -10.246 -7.034 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.862 -13.908 -8.230 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.417 -13.932 -4.002 1.00 0.00 H new ATOM 0 HE2 HIS A 5 5.603 -15.399 -6.090 1.00 0.00 H new ATOM 92 N ALA A 6 4.125 -11.501 -10.421 1.00 0.00 N ATOM 93 CA ALA A 6 3.651 -12.446 -11.417 1.00 0.00 C ATOM 94 C ALA A 6 4.403 -13.769 -11.259 1.00 0.00 C ATOM 95 O ALA A 6 5.528 -13.808 -10.758 1.00 0.00 O ATOM 96 CB ALA A 6 3.835 -11.860 -12.823 1.00 0.00 C ATOM 0 H ALA A 6 4.714 -10.761 -10.804 1.00 0.00 H new ATOM 0 HA ALA A 6 2.588 -12.636 -11.273 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.477 -12.574 -13.565 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.267 -10.934 -12.908 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.891 -11.655 -12.996 1.00 0.00 H new ATOM 102 N HIS A 7 3.782 -14.853 -11.719 1.00 0.00 N ATOM 103 CA HIS A 7 4.407 -16.172 -11.772 1.00 0.00 C ATOM 104 C HIS A 7 5.436 -16.267 -12.921 1.00 0.00 C ATOM 105 O HIS A 7 6.599 -16.560 -12.621 1.00 0.00 O ATOM 106 CB HIS A 7 3.333 -17.279 -11.810 1.00 0.00 C ATOM 107 CG HIS A 7 3.855 -18.637 -12.224 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.870 -19.355 -11.625 1.00 0.00 N ATOM 109 CD2 HIS A 7 3.424 -19.370 -13.298 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.044 -20.487 -12.329 1.00 0.00 C ATOM 111 NE2 HIS A 7 4.182 -20.547 -13.363 1.00 0.00 N ATOM 0 H HIS A 7 2.824 -14.840 -12.068 1.00 0.00 H new ATOM 0 HA HIS A 7 4.979 -16.327 -10.858 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.879 -17.363 -10.823 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.544 -16.980 -12.500 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.634 -19.089 -13.979 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.776 -21.246 -12.097 1.00 0.00 H new ATOM 0 HE2 HIS A 7 4.098 -21.295 -14.051 1.00 0.00 H new ATOM 119 N PRO A 8 5.077 -16.044 -14.207 1.00 0.00 N ATOM 120 CA PRO A 8 6.005 -16.259 -15.317 1.00 0.00 C ATOM 121 C PRO A 8 7.041 -15.135 -15.460 1.00 0.00 C ATOM 122 O PRO A 8 8.161 -15.405 -15.895 1.00 0.00 O ATOM 123 CB PRO A 8 5.129 -16.384 -16.566 1.00 0.00 C ATOM 124 CG PRO A 8 3.943 -15.494 -16.226 1.00 0.00 C ATOM 125 CD PRO A 8 3.749 -15.750 -14.735 1.00 0.00 C ATOM 0 HA PRO A 8 6.603 -17.155 -15.148 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.648 -16.043 -17.462 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.824 -17.415 -16.747 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.152 -14.444 -16.433 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.057 -15.762 -16.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.316 -14.880 -14.242 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.068 -16.584 -14.567 1.00 0.00 H new ATOM 133 N LYS A 9 6.694 -13.888 -15.108 1.00 0.00 N ATOM 134 CA LYS A 9 7.594 -12.740 -15.197 1.00 0.00 C ATOM 135 C LYS A 9 8.191 -12.457 -13.809 1.00 0.00 C ATOM 136 O LYS A 9 7.441 -12.428 -12.830 1.00 0.00 O ATOM 137 CB LYS A 9 6.813 -11.536 -15.746 1.00 0.00 C ATOM 138 CG LYS A 9 7.675 -10.326 -16.157 1.00 0.00 C ATOM 139 CD LYS A 9 8.396 -10.516 -17.504 1.00 0.00 C ATOM 140 CE LYS A 9 7.408 -10.396 -18.677 1.00 0.00 C ATOM 141 NZ LYS A 9 8.041 -10.714 -19.982 1.00 0.00 N ATOM 0 H LYS A 9 5.769 -13.651 -14.750 1.00 0.00 H new ATOM 0 HA LYS A 9 8.420 -12.945 -15.878 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.236 -11.862 -16.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.098 -11.212 -14.990 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.041 -9.441 -16.215 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.416 -10.137 -15.380 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.183 -9.769 -17.608 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.879 -11.493 -17.528 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.566 -11.068 -18.511 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.006 -9.383 -18.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.337 -10.620 -20.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.828 -10.056 -20.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.402 -11.689 -19.964 1.00 0.00 H new HETATM 155 N HYP A 10 9.510 -12.242 -13.694 1.00 0.00 N HETATM 156 CA HYP A 10 10.149 -11.940 -12.423 1.00 0.00 C HETATM 157 C HYP A 10 9.832 -10.505 -11.984 1.00 0.00 C HETATM 158 O HYP A 10 9.236 -9.732 -12.736 1.00 0.00 O HETATM 159 CB HYP A 10 11.644 -12.186 -12.648 1.00 0.00 C HETATM 160 CG HYP A 10 11.837 -11.961 -14.144 1.00 0.00 C HETATM 161 CD HYP A 10 10.476 -12.242 -14.776 1.00 0.00 C HETATM 162 OD1 HYP A 10 12.831 -12.806 -14.686 1.00 0.00 O HETATM 0 HD23 HYP A 10 10.479 -13.202 -15.293 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.228 -11.482 -15.517 1.00 0.00 H new HETATM 0 HG HYP A 10 12.180 -10.946 -14.344 1.00 0.00 H new HETATM 0 HD1 HYP A 10 12.922 -12.631 -15.646 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.254 -11.500 -12.060 1.00 0.00 H new HETATM 0 HB2 HYP A 10 11.930 -13.197 -12.357 1.00 0.00 H new HETATM 0 HA HYP A 10 9.784 -12.568 -11.610 1.00 0.00 H new ATOM 170 N ASN A 11 10.266 -10.160 -10.769 1.00 0.00 N ATOM 171 CA ASN A 11 9.970 -8.902 -10.081 1.00 0.00 C ATOM 172 C ASN A 11 10.354 -7.688 -10.931 1.00 0.00 C ATOM 173 O ASN A 11 9.508 -7.054 -11.563 1.00 0.00 O ATOM 174 CB ASN A 11 10.703 -8.883 -8.729 1.00 0.00 C ATOM 175 CG ASN A 11 10.466 -7.571 -7.972 1.00 0.00 C ATOM 176 OD1 ASN A 11 9.350 -7.057 -7.922 1.00 0.00 O ATOM 177 ND2 ASN A 11 11.507 -7.000 -7.375 1.00 0.00 N ATOM 0 H ASN A 11 10.859 -10.777 -10.214 1.00 0.00 H new ATOM 0 HA ASN A 11 8.895 -8.840 -9.912 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.364 -9.721 -8.120 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.772 -9.020 -8.893 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.386 -6.124 -6.867 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.427 -7.438 -7.425 1.00 0.00 H new ATOM 184 N SER A 12 11.650 -7.393 -10.999 1.00 0.00 N ATOM 185 CA SER A 12 12.192 -6.289 -11.779 1.00 0.00 C ATOM 186 C SER A 12 11.882 -6.468 -13.274 1.00 0.00 C ATOM 187 O SER A 12 11.877 -5.489 -14.025 1.00 0.00 O ATOM 188 CB SER A 12 13.703 -6.210 -11.515 1.00 0.00 C ATOM 189 OG SER A 12 13.992 -6.409 -10.132 1.00 0.00 O ATOM 0 H SER A 12 12.364 -7.926 -10.503 1.00 0.00 H new ATOM 0 HA SER A 12 11.725 -5.351 -11.477 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.220 -6.963 -12.110 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.081 -5.238 -11.833 1.00 0.00 H new ATOM 0 HG SER A 12 14.960 -6.356 -9.989 1.00 0.00 H new HETATM 195 N DPN A 13 11.578 -7.714 -13.676 1.00 0.00 N HETATM 196 CA DPN A 13 11.133 -8.159 -14.989 1.00 0.00 C HETATM 197 C DPN A 13 10.021 -7.288 -15.604 1.00 0.00 C HETATM 198 O DPN A 13 9.878 -7.230 -16.828 1.00 0.00 O HETATM 199 CB DPN A 13 12.343 -8.434 -15.897 1.00 0.00 C HETATM 200 CG DPN A 13 13.495 -7.444 -15.854 1.00 0.00 C HETATM 201 CD1 DPN A 13 13.601 -6.434 -16.826 1.00 0.00 C HETATM 202 CD2 DPN A 13 14.472 -7.546 -14.841 1.00 0.00 C HETATM 203 CE1 DPN A 13 14.675 -5.526 -16.786 1.00 0.00 C HETATM 204 CE2 DPN A 13 15.542 -6.635 -14.800 1.00 0.00 C HETATM 205 CZ DPN A 13 15.644 -5.625 -15.773 1.00 0.00 C HETATM 0 HZ DPN A 13 16.474 -4.919 -15.742 1.00 0.00 H new HETATM 0 HE2 DPN A 13 16.293 -6.712 -14.014 1.00 0.00 H new HETATM 0 HE1 DPN A 13 14.756 -4.745 -17.542 1.00 0.00 H new HETATM 0 HD2 DPN A 13 14.397 -8.332 -14.089 1.00 0.00 H new HETATM 0 HD1 DPN A 13 12.850 -6.354 -17.612 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.736 -9.418 -15.643 1.00 0.00 H new HETATM 0 HB2 DPN A 13 11.986 -8.489 -16.925 1.00 0.00 H new HETATM 0 HA DPN A 13 10.622 -9.114 -14.868 1.00 0.00 H new ATOM 215 N TRP A 14 9.225 -6.604 -14.773 1.00 0.00 N ATOM 216 CA TRP A 14 8.211 -5.654 -15.230 1.00 0.00 C ATOM 217 C TRP A 14 8.783 -4.464 -16.031 1.00 0.00 C ATOM 218 O TRP A 14 7.996 -3.738 -16.644 1.00 0.00 O ATOM 219 CB TRP A 14 7.430 -5.136 -14.014 1.00 0.00 C ATOM 220 CG TRP A 14 6.240 -5.936 -13.586 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.206 -6.334 -14.363 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.895 -6.356 -12.238 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.254 -6.967 -13.587 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.615 -6.982 -12.254 1.00 0.00 C ATOM 225 CE3 TRP A 14 6.541 -6.231 -10.996 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.990 -7.427 -11.077 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.952 -6.718 -9.823 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.663 -7.277 -9.851 1.00 0.00 C ATOM 0 H TRP A 14 9.269 -6.697 -13.758 1.00 0.00 H new ATOM 0 HA TRP A 14 7.559 -6.193 -15.918 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.118 -5.072 -13.171 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.097 -4.121 -14.231 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.135 -6.180 -15.430 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.392 -7.372 -13.953 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.507 -5.751 -10.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.009 -7.877 -11.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.492 -6.664 -8.889 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.190 -7.591 -8.932 1.00 0.00 H new ATOM 239 N THR A 15 10.099 -4.228 -16.011 1.00 0.00 N ATOM 240 CA THR A 15 10.739 -3.102 -16.684 1.00 0.00 C ATOM 241 C THR A 15 10.949 -3.466 -18.167 1.00 0.00 C ATOM 242 O THR A 15 9.999 -3.296 -18.965 1.00 0.00 O ATOM 243 CB THR A 15 12.026 -2.705 -15.928 1.00 0.00 C ATOM 244 OG1 THR A 15 11.797 -2.664 -14.523 1.00 0.00 O ATOM 245 CG2 THR A 15 12.528 -1.321 -16.360 1.00 0.00 C ATOM 246 OXT THR A 15 12.041 -3.944 -18.543 1.00 0.00 O ATOM 0 H THR A 15 10.758 -4.828 -15.516 1.00 0.00 H new ATOM 0 HA THR A 15 10.109 -2.212 -16.670 1.00 0.00 H new ATOM 0 HB THR A 15 12.774 -3.460 -16.170 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.789 -3.577 -14.166 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.435 -1.074 -15.808 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.745 -1.330 -17.428 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.762 -0.575 -16.151 1.00 0.00 H new TER 254 THR A 15