USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 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+ 160:sc= 0.468 (180deg=0.284) 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= -0.353 X(o=-0.35,f=-0.35) 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= -0.155 K(o=-0.16,f=-2.5!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.964 0.645 -2.374 1.00 0.00 N ATOM 2 CA ASP A 1 -1.520 0.485 -2.666 1.00 0.00 C ATOM 3 C ASP A 1 -0.920 1.822 -3.084 1.00 0.00 C ATOM 4 O ASP A 1 -1.613 2.671 -3.648 1.00 0.00 O ATOM 5 CB ASP A 1 -1.265 -0.580 -3.746 1.00 0.00 C ATOM 6 CG ASP A 1 -1.621 -1.979 -3.230 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.773 -2.169 -2.772 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.754 -2.884 -3.266 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.433 -0.282 -2.423 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.083 1.043 -1.421 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.391 1.286 -3.073 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.034 0.142 -1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.857 -0.354 -4.633 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.218 -0.555 -4.047 1.00 0.00 H new ATOM 15 N TRP A 2 0.382 2.016 -2.850 1.00 0.00 N ATOM 16 CA TRP A 2 1.099 3.272 -3.102 1.00 0.00 C ATOM 17 C TRP A 2 1.576 3.425 -4.554 1.00 0.00 C ATOM 18 O TRP A 2 2.517 4.162 -4.849 1.00 0.00 O ATOM 19 CB TRP A 2 2.208 3.431 -2.046 1.00 0.00 C ATOM 20 CG TRP A 2 3.258 2.358 -2.024 1.00 0.00 C ATOM 21 CD1 TRP A 2 3.201 1.195 -1.335 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.540 2.336 -2.720 1.00 0.00 C ATOM 23 NE1 TRP A 2 4.338 0.450 -1.578 1.00 0.00 N ATOM 24 CE2 TRP A 2 5.200 1.105 -2.433 1.00 0.00 C ATOM 25 CE3 TRP A 2 5.209 3.244 -3.566 1.00 0.00 C ATOM 26 CZ2 TRP A 2 6.453 0.786 -2.980 1.00 0.00 C ATOM 27 CZ3 TRP A 2 6.462 2.932 -4.127 1.00 0.00 C ATOM 28 CH2 TRP A 2 7.082 1.703 -3.835 1.00 0.00 C ATOM 0 H TRP A 2 0.983 1.285 -2.470 1.00 0.00 H new ATOM 0 HA TRP A 2 0.406 4.106 -2.990 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.701 4.390 -2.208 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.741 3.474 -1.062 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.388 0.894 -0.691 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.518 -0.470 -1.176 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.752 4.197 -3.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.927 -0.155 -2.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.949 3.638 -4.783 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.042 1.466 -4.269 1.00 0.00 H new ATOM 39 N GLU A 3 0.909 2.726 -5.464 1.00 0.00 N ATOM 40 CA GLU A 3 1.217 2.709 -6.883 1.00 0.00 C ATOM 41 C GLU A 3 0.769 4.038 -7.499 1.00 0.00 C ATOM 42 O GLU A 3 -0.405 4.406 -7.401 1.00 0.00 O ATOM 43 CB GLU A 3 0.542 1.498 -7.531 1.00 0.00 C ATOM 44 CG GLU A 3 0.990 1.287 -8.984 1.00 0.00 C ATOM 45 CD GLU A 3 0.334 0.040 -9.597 1.00 0.00 C ATOM 46 OE1 GLU A 3 -0.781 0.150 -10.161 1.00 0.00 O ATOM 47 OE2 GLU A 3 0.934 -1.060 -9.532 1.00 0.00 O ATOM 0 H GLU A 3 0.112 2.136 -5.223 1.00 0.00 H new ATOM 0 HA GLU A 3 2.289 2.609 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.770 0.604 -6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.540 1.630 -7.503 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.732 2.164 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.075 1.185 -9.021 1.00 0.00 H new ATOM 54 N TYR A 4 1.702 4.756 -8.130 1.00 0.00 N ATOM 55 CA TYR A 4 1.432 5.984 -8.874 1.00 0.00 C ATOM 56 C TYR A 4 1.576 5.750 -10.382 1.00 0.00 C ATOM 57 O TYR A 4 1.978 4.670 -10.825 1.00 0.00 O ATOM 58 CB TYR A 4 2.361 7.107 -8.393 1.00 0.00 C ATOM 59 CG TYR A 4 1.683 8.455 -8.221 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.627 8.604 -7.300 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.106 9.564 -8.979 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.014 9.846 -7.148 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.472 10.811 -8.834 1.00 0.00 C ATOM 64 CZ TYR A 4 0.404 10.957 -7.917 1.00 0.00 C ATOM 65 OH TYR A 4 -0.221 12.160 -7.765 1.00 0.00 O ATOM 0 H TYR A 4 2.687 4.492 -8.136 1.00 0.00 H new ATOM 0 HA TYR A 4 0.402 6.289 -8.686 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.803 6.813 -7.441 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.179 7.214 -9.105 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.308 7.759 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.923 9.456 -9.677 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.826 9.952 -6.444 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.800 11.656 -9.422 1.00 0.00 H new ATOM 0 HH TYR A 4 0.187 12.819 -8.365 1.00 0.00 H new ATOM 75 N HIS A 5 1.279 6.798 -11.151 1.00 0.00 N ATOM 76 CA HIS A 5 1.403 6.823 -12.602 1.00 0.00 C ATOM 77 C HIS A 5 2.679 7.603 -12.947 1.00 0.00 C ATOM 78 O HIS A 5 3.656 7.043 -13.447 1.00 0.00 O ATOM 79 CB HIS A 5 0.141 7.450 -13.238 1.00 0.00 C ATOM 80 CG HIS A 5 -0.428 6.617 -14.361 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.238 6.822 -15.717 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.235 5.521 -14.215 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.917 5.866 -16.381 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.530 5.063 -15.487 1.00 0.00 N ATOM 0 H HIS A 5 0.935 7.678 -10.766 1.00 0.00 H new ATOM 0 HA HIS A 5 1.482 5.814 -13.007 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.620 7.582 -12.469 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.386 8.442 -13.617 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.577 5.095 -13.283 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.963 5.760 -17.455 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.112 4.256 -15.711 1.00 0.00 H new ATOM 93 N ALA A 6 2.695 8.902 -12.622 1.00 0.00 N ATOM 94 CA ALA A 6 3.802 9.819 -12.894 1.00 0.00 C ATOM 95 C ALA A 6 4.781 9.818 -11.720 1.00 0.00 C ATOM 96 O ALA A 6 5.037 10.848 -11.092 1.00 0.00 O ATOM 97 CB ALA A 6 3.247 11.216 -13.200 1.00 0.00 C ATOM 0 H ALA A 6 1.913 9.354 -12.148 1.00 0.00 H new ATOM 0 HA ALA A 6 4.358 9.490 -13.772 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.072 11.899 -13.403 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.595 11.166 -14.072 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.679 11.578 -12.343 1.00 0.00 H new ATOM 103 N HIS A 7 5.274 8.626 -11.394 1.00 0.00 N ATOM 104 CA HIS A 7 6.267 8.390 -10.372 1.00 0.00 C ATOM 105 C HIS A 7 7.539 9.236 -10.591 1.00 0.00 C ATOM 106 O HIS A 7 7.872 9.564 -11.740 1.00 0.00 O ATOM 107 CB HIS A 7 6.607 6.893 -10.297 1.00 0.00 C ATOM 108 CG HIS A 7 6.628 6.160 -11.620 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.338 6.526 -12.754 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.839 5.092 -11.951 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.967 5.707 -13.756 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.071 4.816 -13.287 1.00 0.00 N ATOM 0 H HIS A 7 4.975 7.769 -11.859 1.00 0.00 H new ATOM 0 HA HIS A 7 5.841 8.702 -9.419 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.584 6.784 -9.826 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.882 6.407 -9.644 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.163 4.565 -11.294 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.329 5.756 -14.772 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.638 4.066 -13.825 1.00 0.00 H new ATOM 121 N PRO A 8 8.273 9.539 -9.503 1.00 0.00 N ATOM 122 CA PRO A 8 9.415 10.438 -9.505 1.00 0.00 C ATOM 123 C PRO A 8 10.618 9.852 -10.247 1.00 0.00 C ATOM 124 O PRO A 8 10.768 8.636 -10.384 1.00 0.00 O ATOM 125 CB PRO A 8 9.724 10.696 -8.027 1.00 0.00 C ATOM 126 CG PRO A 8 9.217 9.452 -7.311 1.00 0.00 C ATOM 127 CD PRO A 8 8.015 9.055 -8.155 1.00 0.00 C ATOM 0 HA PRO A 8 9.191 11.362 -10.039 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.792 10.841 -7.864 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.222 11.594 -7.667 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.970 8.665 -7.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.937 9.663 -6.279 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.880 7.973 -8.151 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.100 9.492 -7.755 1.00 0.00 H new ATOM 135 N LYS A 9 11.487 10.751 -10.710 1.00 0.00 N ATOM 136 CA LYS A 9 12.744 10.447 -11.380 1.00 0.00 C ATOM 137 C LYS A 9 13.892 10.395 -10.349 1.00 0.00 C ATOM 138 O LYS A 9 13.743 10.933 -9.247 1.00 0.00 O ATOM 139 CB LYS A 9 12.986 11.535 -12.442 1.00 0.00 C ATOM 140 CG LYS A 9 12.384 11.225 -13.824 1.00 0.00 C ATOM 141 CD LYS A 9 10.853 11.073 -13.824 1.00 0.00 C ATOM 142 CE LYS A 9 10.262 11.028 -15.243 1.00 0.00 C ATOM 143 NZ LYS A 9 10.689 9.837 -16.020 1.00 0.00 N ATOM 0 H LYS A 9 11.323 11.754 -10.623 1.00 0.00 H new ATOM 0 HA LYS A 9 12.702 9.472 -11.865 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.570 12.476 -12.081 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.060 11.684 -12.553 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.659 12.022 -14.515 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.829 10.306 -14.204 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.582 10.160 -13.293 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.409 11.904 -13.276 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.174 11.039 -15.176 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.557 11.929 -15.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.257 9.866 -16.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.725 9.836 -16.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.385 8.973 -15.527 1.00 0.00 H new HETATM 157 N HYP A 10 15.037 9.772 -10.687 1.00 0.00 N HETATM 158 CA HYP A 10 16.158 9.593 -9.773 1.00 0.00 C HETATM 159 C HYP A 10 16.972 10.892 -9.672 1.00 0.00 C HETATM 160 O HYP A 10 16.611 11.794 -8.916 1.00 0.00 O HETATM 161 CB HYP A 10 16.926 8.384 -10.324 1.00 0.00 C HETATM 162 CG HYP A 10 16.677 8.450 -11.832 1.00 0.00 C HETATM 163 CD HYP A 10 15.295 9.095 -11.952 1.00 0.00 C HETATM 164 OD1 HYP A 10 16.710 7.163 -12.412 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.532 8.342 -12.150 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.268 9.802 -12.781 1.00 0.00 H new HETATM 0 HG HYP A 10 17.442 9.018 -12.361 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.546 7.234 -13.376 1.00 0.00 H new HETATM 0 HB3 HYP A 10 17.989 8.445 -10.091 1.00 0.00 H new HETATM 0 HB2 HYP A 10 16.560 7.450 -9.899 1.00 0.00 H new HETATM 0 HA HYP A 10 15.866 9.391 -8.743 1.00 0.00 H new ATOM 172 N ASN A 11 18.057 11.019 -10.441 1.00 0.00 N ATOM 173 CA ASN A 11 19.008 12.137 -10.414 1.00 0.00 C ATOM 174 C ASN A 11 18.493 13.369 -11.176 1.00 0.00 C ATOM 175 O ASN A 11 19.228 14.039 -11.903 1.00 0.00 O ATOM 176 CB ASN A 11 20.386 11.667 -10.908 1.00 0.00 C ATOM 177 CG ASN A 11 20.470 11.435 -12.422 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.608 10.787 -13.014 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.510 11.944 -13.074 1.00 0.00 N ATOM 0 H ASN A 11 18.309 10.313 -11.132 1.00 0.00 H new ATOM 0 HA ASN A 11 19.115 12.466 -9.380 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.133 12.409 -10.624 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.646 10.741 -10.396 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.602 11.800 -14.080 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.216 12.479 -12.569 1.00 0.00 H new ATOM 186 N SER A 12 17.213 13.683 -11.000 1.00 0.00 N ATOM 187 CA SER A 12 16.518 14.756 -11.701 1.00 0.00 C ATOM 188 C SER A 12 17.202 16.114 -11.468 1.00 0.00 C ATOM 189 O SER A 12 17.270 16.949 -12.372 1.00 0.00 O ATOM 190 CB SER A 12 15.046 14.746 -11.246 1.00 0.00 C ATOM 191 OG SER A 12 14.198 15.540 -12.062 1.00 0.00 O ATOM 0 H SER A 12 16.613 13.182 -10.345 1.00 0.00 H new ATOM 0 HA SER A 12 16.558 14.593 -12.778 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.680 13.719 -11.246 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.989 15.105 -10.218 1.00 0.00 H new ATOM 0 HG SER A 12 13.279 15.492 -11.724 1.00 0.00 H new HETATM 197 N DPN A 13 17.777 16.282 -10.272 1.00 0.00 N HETATM 198 CA DPN A 13 18.426 17.489 -9.751 1.00 0.00 C HETATM 199 C DPN A 13 19.684 17.925 -10.525 1.00 0.00 C HETATM 200 O DPN A 13 20.245 18.996 -10.277 1.00 0.00 O HETATM 201 CB DPN A 13 17.403 18.617 -9.674 1.00 0.00 C HETATM 202 CG DPN A 13 16.315 18.389 -8.641 1.00 0.00 C HETATM 203 CD1 DPN A 13 15.060 17.885 -9.035 1.00 0.00 C HETATM 204 CD2 DPN A 13 16.572 18.639 -7.279 1.00 0.00 C HETATM 205 CE1 DPN A 13 14.071 17.626 -8.070 1.00 0.00 C HETATM 206 CE2 DPN A 13 15.580 18.383 -6.316 1.00 0.00 C HETATM 207 CZ DPN A 13 14.329 17.875 -6.711 1.00 0.00 C HETATM 0 HZ DPN A 13 13.561 17.675 -5.964 1.00 0.00 H new HETATM 0 HE2 DPN A 13 15.780 18.578 -5.263 1.00 0.00 H new HETATM 0 HE1 DPN A 13 13.102 17.231 -8.376 1.00 0.00 H new HETATM 0 HD2 DPN A 13 17.541 19.031 -6.971 1.00 0.00 H new HETATM 0 HD1 DPN A 13 14.856 17.696 -10.089 1.00 0.00 H new HETATM 0 HB3 DPN A 13 17.920 19.548 -9.444 1.00 0.00 H new HETATM 0 HB2 DPN A 13 16.941 18.743 -10.653 1.00 0.00 H new HETATM 0 HA DPN A 13 18.792 17.243 -8.754 1.00 0.00 H new ATOM 217 N TRP A 14 20.137 17.090 -11.451 1.00 0.00 N ATOM 218 CA TRP A 14 21.312 17.276 -12.282 1.00 0.00 C ATOM 219 C TRP A 14 20.955 17.821 -13.675 1.00 0.00 C ATOM 220 O TRP A 14 21.850 18.020 -14.501 1.00 0.00 O ATOM 221 CB TRP A 14 22.024 15.921 -12.371 1.00 0.00 C ATOM 222 CG TRP A 14 22.600 15.407 -11.080 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.910 14.965 -10.004 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.005 15.300 -10.706 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.783 14.576 -9.009 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.096 14.762 -9.388 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.212 15.618 -11.358 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.330 14.539 -8.755 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.456 15.399 -10.736 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.517 14.859 -9.438 1.00 0.00 C ATOM 0 H TRP A 14 19.661 16.210 -11.652 1.00 0.00 H new ATOM 0 HA TRP A 14 21.969 18.024 -11.837 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.318 15.184 -12.753 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.829 16.000 -13.102 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.833 14.923 -9.934 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.494 14.198 -8.107 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.183 16.037 -12.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.367 14.127 -7.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.368 15.647 -11.258 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.474 14.691 -8.967 1.00 0.00 H new ATOM 241 N THR A 15 19.670 18.055 -13.953 1.00 0.00 N ATOM 242 CA THR A 15 19.156 18.496 -15.245 1.00 0.00 C ATOM 243 C THR A 15 17.853 19.278 -14.974 1.00 0.00 C ATOM 244 O THR A 15 17.881 20.143 -14.065 1.00 0.00 O ATOM 245 CB THR A 15 19.121 17.272 -16.201 1.00 0.00 C ATOM 246 OG1 THR A 15 18.899 17.656 -17.550 1.00 0.00 O ATOM 247 CG2 THR A 15 18.161 16.145 -15.783 1.00 0.00 C ATOM 248 OXT THR A 15 16.820 19.097 -15.660 1.00 0.00 O ATOM 0 H THR A 15 18.935 17.937 -13.256 1.00 0.00 H new ATOM 0 HA THR A 15 19.781 19.206 -15.787 1.00 0.00 H new ATOM 0 HB THR A 15 20.120 16.843 -16.118 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.885 16.858 -18.119 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.209 15.337 -16.513 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.450 15.766 -14.803 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.143 16.533 -15.737 1.00 0.00 H new TER 256 THR A 15