USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 116 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+ -151:sc= 0.27 (180deg=0.0749) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.62) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00391) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.134 K(o=-0.13,f=-2.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.172 -1.961 -0.859 1.00 0.00 N ATOM 2 CA ASP A 1 0.796 -0.533 -0.961 1.00 0.00 C ATOM 3 C ASP A 1 0.449 -0.172 -2.406 1.00 0.00 C ATOM 4 O ASP A 1 0.829 -0.880 -3.344 1.00 0.00 O ATOM 5 CB ASP A 1 1.908 0.389 -0.437 1.00 0.00 C ATOM 6 CG ASP A 1 3.129 0.360 -1.367 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.746 -0.724 -1.497 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.475 1.410 -1.956 1.00 0.00 O ATOM 0 H1 ASP A 1 0.932 -2.316 0.088 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.654 -2.508 -1.576 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.195 -2.063 -1.018 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.083 -0.382 -0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.532 1.409 -0.356 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.202 0.077 0.565 1.00 0.00 H new ATOM 15 N TRP A 2 -0.291 0.925 -2.600 1.00 0.00 N ATOM 16 CA TRP A 2 -0.680 1.404 -3.922 1.00 0.00 C ATOM 17 C TRP A 2 0.520 2.114 -4.557 1.00 0.00 C ATOM 18 O TRP A 2 0.911 3.198 -4.114 1.00 0.00 O ATOM 19 CB TRP A 2 -1.933 2.284 -3.811 1.00 0.00 C ATOM 20 CG TRP A 2 -2.627 2.555 -5.112 1.00 0.00 C ATOM 21 CD1 TRP A 2 -3.586 1.786 -5.672 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.439 3.675 -6.028 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.009 2.352 -6.858 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.342 3.530 -7.123 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.596 4.803 -6.032 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.413 4.473 -8.162 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.669 5.763 -7.062 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.575 5.596 -8.125 1.00 0.00 C ATOM 0 H TRP A 2 -0.637 1.506 -1.836 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.952 0.578 -4.579 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.638 1.804 -3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.653 3.236 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.965 0.865 -5.254 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.725 1.950 -7.463 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.882 4.935 -5.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.105 4.334 -8.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.026 6.631 -7.035 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.625 6.333 -8.913 1.00 0.00 H new ATOM 39 N GLU A 3 1.115 1.481 -5.570 1.00 0.00 N ATOM 40 CA GLU A 3 2.242 2.021 -6.320 1.00 0.00 C ATOM 41 C GLU A 3 1.738 3.173 -7.196 1.00 0.00 C ATOM 42 O GLU A 3 0.662 3.078 -7.794 1.00 0.00 O ATOM 43 CB GLU A 3 2.903 0.901 -7.131 1.00 0.00 C ATOM 44 CG GLU A 3 4.188 1.346 -7.841 1.00 0.00 C ATOM 45 CD GLU A 3 4.868 0.166 -8.555 1.00 0.00 C ATOM 46 OE1 GLU A 3 4.497 -0.146 -9.712 1.00 0.00 O ATOM 47 OE2 GLU A 3 5.789 -0.453 -7.970 1.00 0.00 O ATOM 0 H GLU A 3 0.818 0.561 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 3 3.006 2.419 -5.652 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.132 0.067 -6.467 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.195 0.532 -7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.954 2.126 -8.565 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.876 1.780 -7.115 1.00 0.00 H new ATOM 54 N TYR A 4 2.504 4.266 -7.265 1.00 0.00 N ATOM 55 CA TYR A 4 2.110 5.466 -7.995 1.00 0.00 C ATOM 56 C TYR A 4 2.163 5.259 -9.514 1.00 0.00 C ATOM 57 O TYR A 4 2.675 4.255 -10.018 1.00 0.00 O ATOM 58 CB TYR A 4 2.962 6.670 -7.570 1.00 0.00 C ATOM 59 CG TYR A 4 2.182 7.957 -7.366 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.247 8.054 -6.318 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.391 9.058 -8.219 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.506 9.235 -6.134 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.655 10.243 -8.042 1.00 0.00 C ATOM 64 CZ TYR A 4 0.705 10.337 -6.999 1.00 0.00 C ATOM 65 OH TYR A 4 -0.005 11.489 -6.832 1.00 0.00 O ATOM 0 H TYR A 4 3.416 4.340 -6.814 1.00 0.00 H new ATOM 0 HA TYR A 4 1.072 5.675 -7.738 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.479 6.423 -6.643 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.728 6.841 -8.326 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.098 7.217 -5.652 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.120 8.992 -9.013 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.215 9.301 -5.333 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.815 11.082 -8.703 1.00 0.00 H new ATOM 0 HH TYR A 4 0.262 12.140 -7.515 1.00 0.00 H new ATOM 75 N HIS A 5 1.666 6.267 -10.228 1.00 0.00 N ATOM 76 CA HIS A 5 1.609 6.302 -11.683 1.00 0.00 C ATOM 77 C HIS A 5 2.801 7.132 -12.180 1.00 0.00 C ATOM 78 O HIS A 5 3.743 6.604 -12.774 1.00 0.00 O ATOM 79 CB HIS A 5 0.249 6.868 -12.149 1.00 0.00 C ATOM 80 CG HIS A 5 -0.435 5.991 -13.170 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.445 6.177 -14.543 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.167 4.867 -12.897 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.169 5.181 -15.090 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.617 4.372 -14.108 1.00 0.00 N ATOM 0 H HIS A 5 1.281 7.106 -9.794 1.00 0.00 H new ATOM 0 HA HIS A 5 1.682 5.300 -12.107 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.404 6.988 -11.285 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.401 7.860 -12.574 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.357 4.446 -11.921 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.360 5.051 -16.145 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.190 3.538 -14.236 1.00 0.00 H new ATOM 93 N ALA A 6 2.793 8.435 -11.871 1.00 0.00 N ATOM 94 CA ALA A 6 3.813 9.409 -12.256 1.00 0.00 C ATOM 95 C ALA A 6 4.922 9.408 -11.203 1.00 0.00 C ATOM 96 O ALA A 6 5.137 10.388 -10.486 1.00 0.00 O ATOM 97 CB ALA A 6 3.166 10.789 -12.440 1.00 0.00 C ATOM 0 H ALA A 6 2.042 8.853 -11.322 1.00 0.00 H new ATOM 0 HA ALA A 6 4.265 9.143 -13.211 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.929 11.513 -12.727 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.406 10.734 -13.220 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.703 11.101 -11.504 1.00 0.00 H new ATOM 103 N HIS A 7 5.562 8.250 -11.077 1.00 0.00 N ATOM 104 CA HIS A 7 6.668 7.978 -10.187 1.00 0.00 C ATOM 105 C HIS A 7 7.808 9.012 -10.300 1.00 0.00 C ATOM 106 O HIS A 7 7.993 9.631 -11.359 1.00 0.00 O ATOM 107 CB HIS A 7 7.209 6.563 -10.453 1.00 0.00 C ATOM 108 CG HIS A 7 7.404 6.210 -11.911 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.503 5.545 -12.727 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.468 6.582 -12.688 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.997 5.545 -13.978 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.200 6.153 -13.976 1.00 0.00 N ATOM 0 H HIS A 7 5.301 7.433 -11.629 1.00 0.00 H new ATOM 0 HA HIS A 7 6.284 8.051 -9.169 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.164 6.454 -9.939 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.524 5.840 -10.010 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.350 7.111 -12.358 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.508 5.125 -14.845 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.809 6.276 -14.785 1.00 0.00 H new ATOM 121 N PRO A 8 8.615 9.147 -9.230 1.00 0.00 N ATOM 122 CA PRO A 8 9.750 10.051 -9.171 1.00 0.00 C ATOM 123 C PRO A 8 10.873 9.614 -10.115 1.00 0.00 C ATOM 124 O PRO A 8 10.985 8.447 -10.495 1.00 0.00 O ATOM 125 CB PRO A 8 10.198 10.039 -7.706 1.00 0.00 C ATOM 126 CG PRO A 8 9.764 8.674 -7.188 1.00 0.00 C ATOM 127 CD PRO A 8 8.491 8.410 -7.979 1.00 0.00 C ATOM 0 HA PRO A 8 9.482 11.055 -9.499 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.276 10.172 -7.619 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.731 10.845 -7.141 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.521 7.911 -7.371 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.579 8.688 -6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.367 7.344 -8.169 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.614 8.739 -7.422 1.00 0.00 H new ATOM 135 N LYS A 9 11.715 10.582 -10.479 1.00 0.00 N ATOM 136 CA LYS A 9 12.900 10.402 -11.307 1.00 0.00 C ATOM 137 C LYS A 9 14.144 10.219 -10.411 1.00 0.00 C ATOM 138 O LYS A 9 14.086 10.539 -9.219 1.00 0.00 O ATOM 139 CB LYS A 9 13.022 11.635 -12.223 1.00 0.00 C ATOM 140 CG LYS A 9 12.314 11.488 -13.582 1.00 0.00 C ATOM 141 CD LYS A 9 10.788 11.315 -13.480 1.00 0.00 C ATOM 142 CE LYS A 9 10.108 11.233 -14.856 1.00 0.00 C ATOM 143 NZ LYS A 9 10.139 12.516 -15.603 1.00 0.00 N ATOM 0 H LYS A 9 11.581 11.551 -10.191 1.00 0.00 H new ATOM 0 HA LYS A 9 12.821 9.507 -11.923 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.610 12.501 -11.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.078 11.840 -12.397 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.529 12.367 -14.189 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.732 10.629 -14.106 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.566 10.410 -12.915 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.368 12.151 -12.921 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.598 10.462 -15.451 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.072 10.922 -14.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.636 12.404 -16.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.677 13.257 -15.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.126 12.786 -15.788 1.00 0.00 H new HETATM 157 N HYP A 10 15.266 9.712 -10.956 1.00 0.00 N HETATM 158 CA HYP A 10 16.481 9.432 -10.199 1.00 0.00 C HETATM 159 C HYP A 10 17.279 10.731 -9.986 1.00 0.00 C HETATM 160 O HYP A 10 16.862 11.588 -9.206 1.00 0.00 O HETATM 161 CB HYP A 10 17.191 8.333 -11.005 1.00 0.00 C HETATM 162 CG HYP A 10 16.819 8.663 -12.450 1.00 0.00 C HETATM 163 CD HYP A 10 15.415 9.260 -12.335 1.00 0.00 C HETATM 164 OD1 HYP A 10 16.820 7.514 -13.272 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.657 8.517 -12.583 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.289 10.090 -13.031 1.00 0.00 H new HETATM 0 HG HYP A 10 17.534 9.341 -12.916 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.576 7.766 -14.187 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.270 8.355 -10.852 1.00 0.00 H new HETATM 0 HB2 HYP A 10 16.849 7.339 -10.718 1.00 0.00 H new HETATM 0 HA HYP A 10 16.316 9.072 -9.183 1.00 0.00 H new ATOM 172 N ASN A 11 18.411 10.914 -10.673 1.00 0.00 N ATOM 173 CA ASN A 11 19.330 12.050 -10.535 1.00 0.00 C ATOM 174 C ASN A 11 18.824 13.287 -11.294 1.00 0.00 C ATOM 175 O ASN A 11 19.552 13.945 -12.037 1.00 0.00 O ATOM 176 CB ASN A 11 20.754 11.628 -10.936 1.00 0.00 C ATOM 177 CG ASN A 11 20.950 11.412 -12.442 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.203 10.668 -13.076 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.961 12.037 -13.037 1.00 0.00 N ATOM 0 H ASN A 11 18.727 10.243 -11.373 1.00 0.00 H new ATOM 0 HA ASN A 11 19.367 12.350 -9.488 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.455 12.390 -10.596 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.008 10.706 -10.413 1.00 0.00 H new ATOM 0 HD21 ASN A 11 22.127 11.903 -14.034 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.571 12.650 -12.496 1.00 0.00 H new ATOM 186 N SER A 12 17.549 13.609 -11.099 1.00 0.00 N ATOM 187 CA SER A 12 16.835 14.665 -11.808 1.00 0.00 C ATOM 188 C SER A 12 17.525 16.027 -11.639 1.00 0.00 C ATOM 189 O SER A 12 17.554 16.837 -12.567 1.00 0.00 O ATOM 190 CB SER A 12 15.384 14.670 -11.298 1.00 0.00 C ATOM 191 OG SER A 12 14.510 15.400 -12.143 1.00 0.00 O ATOM 0 H SER A 12 16.964 13.124 -10.419 1.00 0.00 H new ATOM 0 HA SER A 12 16.840 14.473 -12.881 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.029 13.643 -11.215 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.357 15.099 -10.296 1.00 0.00 H new ATOM 0 HG SER A 12 13.601 15.372 -11.777 1.00 0.00 H new HETATM 197 N DPN A 13 18.150 16.230 -10.474 1.00 0.00 N HETATM 198 CA DPN A 13 18.819 17.451 -10.016 1.00 0.00 C HETATM 199 C DPN A 13 20.046 17.864 -10.849 1.00 0.00 C HETATM 200 O DPN A 13 20.640 18.920 -10.618 1.00 0.00 O HETATM 201 CB DPN A 13 17.801 18.583 -9.945 1.00 0.00 C HETATM 202 CG DPN A 13 16.724 18.385 -8.894 1.00 0.00 C HETATM 203 CD1 DPN A 13 17.013 18.613 -7.535 1.00 0.00 C HETATM 204 CD2 DPN A 13 15.443 17.936 -9.269 1.00 0.00 C HETATM 205 CE1 DPN A 13 16.027 18.391 -6.557 1.00 0.00 C HETATM 206 CE2 DPN A 13 14.459 17.712 -8.290 1.00 0.00 C HETATM 207 CZ DPN A 13 14.750 17.940 -6.934 1.00 0.00 C HETATM 0 HZ DPN A 13 13.986 17.767 -6.176 1.00 0.00 H new HETATM 0 HE2 DPN A 13 13.469 17.361 -8.583 1.00 0.00 H new HETATM 0 HE1 DPN A 13 16.253 18.569 -5.506 1.00 0.00 H new HETATM 0 HD2 DPN A 13 15.214 17.762 -10.320 1.00 0.00 H new HETATM 0 HD1 DPN A 13 18.003 18.962 -7.240 1.00 0.00 H new HETATM 0 HB3 DPN A 13 18.326 19.516 -9.740 1.00 0.00 H new HETATM 0 HB2 DPN A 13 17.326 18.691 -10.920 1.00 0.00 H new HETATM 0 HA DPN A 13 19.220 17.233 -9.026 1.00 0.00 H new ATOM 217 N TRP A 14 20.436 17.030 -11.806 1.00 0.00 N ATOM 218 CA TRP A 14 21.564 17.214 -12.702 1.00 0.00 C ATOM 219 C TRP A 14 21.137 17.760 -14.076 1.00 0.00 C ATOM 220 O TRP A 14 21.993 17.955 -14.945 1.00 0.00 O ATOM 221 CB TRP A 14 22.269 15.859 -12.823 1.00 0.00 C ATOM 222 CG TRP A 14 22.946 15.375 -11.571 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.344 14.955 -10.435 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.376 15.292 -11.302 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.296 14.597 -9.501 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.574 14.787 -9.983 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.525 15.608 -12.051 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.855 14.595 -9.441 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.816 15.421 -11.521 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.982 14.913 -10.219 1.00 0.00 C ATOM 0 H TRP A 14 19.941 16.156 -11.985 1.00 0.00 H new ATOM 0 HA TRP A 14 22.243 17.964 -12.296 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.537 15.113 -13.133 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.013 15.924 -13.617 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.276 14.907 -10.281 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.081 14.237 -8.571 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.414 16.001 -13.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.973 14.208 -8.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.683 15.668 -12.116 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.974 14.768 -9.818 1.00 0.00 H new ATOM 241 N THR A 15 19.838 17.985 -14.293 1.00 0.00 N ATOM 242 CA THR A 15 19.321 18.597 -15.516 1.00 0.00 C ATOM 243 C THR A 15 19.838 20.039 -15.657 1.00 0.00 C ATOM 244 O THR A 15 20.074 20.474 -16.808 1.00 0.00 O ATOM 245 CB THR A 15 17.782 18.490 -15.583 1.00 0.00 C ATOM 246 OG1 THR A 15 17.141 18.840 -14.365 1.00 0.00 O ATOM 247 CG2 THR A 15 17.344 17.074 -15.985 1.00 0.00 C ATOM 248 OXT THR A 15 20.044 20.731 -14.630 1.00 0.00 O ATOM 0 H THR A 15 19.112 17.745 -13.618 1.00 0.00 H new ATOM 0 HA THR A 15 19.698 18.045 -16.377 1.00 0.00 H new ATOM 0 HB THR A 15 17.473 19.209 -16.342 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.183 18.083 -13.744 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.256 17.027 -16.024 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.753 16.831 -16.966 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.712 16.357 -15.251 1.00 0.00 H new TER 256 THR A 15