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 Set 1.1: A 11 ASN : amide:sc= 0 X(o=0.02,f=0.02) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 1 ASP N :NH3+ 140:sc= 0.00828 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0866 X(o=-0.087,f=0) 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 15 THR OG1 : rot 79:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.060 0.653 -1.753 1.00 0.00 N ATOM 2 CA ASP A 1 2.717 0.064 -1.933 1.00 0.00 C ATOM 3 C ASP A 1 2.858 -1.374 -2.425 1.00 0.00 C ATOM 4 O ASP A 1 3.625 -1.628 -3.359 1.00 0.00 O ATOM 5 CB ASP A 1 1.861 0.902 -2.895 1.00 0.00 C ATOM 6 CG ASP A 1 0.397 0.440 -2.917 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.055 -0.233 -1.960 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.330 0.805 -3.874 1.00 0.00 O ATOM 0 H1 ASP A 1 4.054 1.639 -2.083 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.319 0.626 -0.746 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.754 0.109 -2.303 1.00 0.00 H new ATOM 0 HA ASP A 1 2.201 0.062 -0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.905 1.950 -2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.277 0.836 -3.900 1.00 0.00 H new ATOM 15 N TRP A 2 2.182 -2.335 -1.784 1.00 0.00 N ATOM 16 CA TRP A 2 2.325 -3.755 -2.095 1.00 0.00 C ATOM 17 C TRP A 2 1.516 -4.083 -3.355 1.00 0.00 C ATOM 18 O TRP A 2 0.346 -4.470 -3.280 1.00 0.00 O ATOM 19 CB TRP A 2 1.940 -4.616 -0.879 1.00 0.00 C ATOM 20 CG TRP A 2 2.365 -6.053 -0.974 1.00 0.00 C ATOM 21 CD1 TRP A 2 3.607 -6.512 -0.700 1.00 0.00 C ATOM 22 CD2 TRP A 2 1.593 -7.232 -1.378 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.662 -7.875 -0.903 1.00 0.00 N ATOM 24 CE2 TRP A 2 2.449 -8.375 -1.328 1.00 0.00 C ATOM 25 CE3 TRP A 2 0.258 -7.457 -1.782 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.007 -9.664 -1.664 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -0.197 -8.745 -2.123 1.00 0.00 C ATOM 28 CH2 TRP A 2 0.674 -9.848 -2.066 1.00 0.00 C ATOM 0 H TRP A 2 1.519 -2.145 -1.033 1.00 0.00 H new ATOM 0 HA TRP A 2 3.367 -3.991 -2.310 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.383 -4.178 0.015 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.858 -4.578 -0.751 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.434 -5.901 -0.371 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.497 -8.443 -0.757 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.428 -6.624 -1.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.684 -10.504 -1.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.222 -8.887 -2.431 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.319 -10.833 -2.330 1.00 0.00 H new ATOM 39 N GLU A 3 2.137 -3.890 -4.518 1.00 0.00 N ATOM 40 CA GLU A 3 1.581 -4.278 -5.806 1.00 0.00 C ATOM 41 C GLU A 3 1.704 -5.802 -5.953 1.00 0.00 C ATOM 42 O GLU A 3 2.628 -6.415 -5.406 1.00 0.00 O ATOM 43 CB GLU A 3 2.317 -3.535 -6.939 1.00 0.00 C ATOM 44 CG GLU A 3 1.375 -3.071 -8.058 1.00 0.00 C ATOM 45 CD GLU A 3 0.483 -1.895 -7.620 1.00 0.00 C ATOM 46 OE1 GLU A 3 0.973 -0.740 -7.588 1.00 0.00 O ATOM 47 OE2 GLU A 3 -0.718 -2.112 -7.335 1.00 0.00 O ATOM 0 H GLU A 3 3.056 -3.452 -4.589 1.00 0.00 H new ATOM 0 HA GLU A 3 0.528 -4.005 -5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.834 -2.670 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.080 -4.190 -7.361 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.964 -2.774 -8.926 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.746 -3.905 -8.370 1.00 0.00 H new ATOM 54 N TYR A 4 0.790 -6.418 -6.706 1.00 0.00 N ATOM 55 CA TYR A 4 0.852 -7.837 -7.035 1.00 0.00 C ATOM 56 C TYR A 4 2.098 -8.146 -7.876 1.00 0.00 C ATOM 57 O TYR A 4 2.538 -7.320 -8.680 1.00 0.00 O ATOM 58 CB TYR A 4 -0.433 -8.239 -7.765 1.00 0.00 C ATOM 59 CG TYR A 4 -0.527 -9.707 -8.142 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.593 -10.691 -7.137 1.00 0.00 C ATOM 61 CD2 TYR A 4 -0.553 -10.090 -9.498 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.680 -12.053 -7.480 1.00 0.00 C ATOM 63 CE2 TYR A 4 -0.646 -11.448 -9.851 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.707 -12.439 -8.842 1.00 0.00 C ATOM 65 OH TYR A 4 -0.792 -13.757 -9.189 1.00 0.00 O ATOM 0 H TYR A 4 -0.018 -5.940 -7.105 1.00 0.00 H new ATOM 0 HA TYR A 4 0.932 -8.421 -6.118 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.285 -7.987 -7.134 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.520 -7.641 -8.672 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.577 -10.399 -6.097 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.501 -9.337 -10.270 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.726 -12.803 -6.705 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.671 -11.735 -10.892 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.800 -13.838 -10.166 1.00 0.00 H new ATOM 75 N HIS A 5 2.646 -9.348 -7.700 1.00 0.00 N ATOM 76 CA HIS A 5 3.775 -9.885 -8.453 1.00 0.00 C ATOM 77 C HIS A 5 3.295 -11.079 -9.286 1.00 0.00 C ATOM 78 O HIS A 5 2.465 -11.866 -8.822 1.00 0.00 O ATOM 79 CB HIS A 5 4.906 -10.297 -7.497 1.00 0.00 C ATOM 80 CG HIS A 5 4.545 -11.403 -6.534 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.833 -12.760 -6.712 1.00 0.00 N ATOM 82 CD2 HIS A 5 3.884 -11.240 -5.350 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.324 -13.379 -5.633 1.00 0.00 C ATOM 84 NE2 HIS A 5 3.750 -12.494 -4.798 1.00 0.00 N ATOM 0 H HIS A 5 2.299 -10.001 -6.998 1.00 0.00 H new ATOM 0 HA HIS A 5 4.170 -9.121 -9.122 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.766 -10.614 -8.088 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.217 -9.423 -6.925 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.535 -10.309 -4.929 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.370 -14.444 -5.460 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.295 -12.714 -3.912 1.00 0.00 H new ATOM 92 N ALA A 6 3.805 -11.214 -10.514 1.00 0.00 N ATOM 93 CA ALA A 6 3.515 -12.356 -11.368 1.00 0.00 C ATOM 94 C ALA A 6 4.318 -13.568 -10.892 1.00 0.00 C ATOM 95 O ALA A 6 5.361 -13.432 -10.249 1.00 0.00 O ATOM 96 CB ALA A 6 3.829 -12.025 -12.834 1.00 0.00 C ATOM 0 H ALA A 6 4.431 -10.530 -10.939 1.00 0.00 H new ATOM 0 HA ALA A 6 2.453 -12.594 -11.303 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.606 -12.890 -13.458 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.220 -11.180 -13.155 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.884 -11.769 -12.931 1.00 0.00 H new ATOM 102 N HIS A 7 3.832 -14.756 -11.245 1.00 0.00 N ATOM 103 CA HIS A 7 4.515 -16.018 -10.978 1.00 0.00 C ATOM 104 C HIS A 7 5.678 -16.258 -11.967 1.00 0.00 C ATOM 105 O HIS A 7 6.810 -16.397 -11.490 1.00 0.00 O ATOM 106 CB HIS A 7 3.499 -17.176 -10.917 1.00 0.00 C ATOM 107 CG HIS A 7 4.119 -18.552 -10.990 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.075 -19.077 -10.146 1.00 0.00 N ATOM 109 CD2 HIS A 7 3.850 -19.506 -11.937 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.375 -20.313 -10.583 1.00 0.00 C ATOM 111 NE2 HIS A 7 4.651 -20.625 -11.675 1.00 0.00 N ATOM 0 H HIS A 7 2.942 -14.870 -11.730 1.00 0.00 H new ATOM 0 HA HIS A 7 4.984 -15.966 -9.996 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.929 -17.096 -9.991 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.790 -17.066 -11.738 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.142 -19.411 -12.747 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.099 -20.967 -10.120 1.00 0.00 H new ATOM 0 HE2 HIS A 7 4.680 -21.497 -12.203 1.00 0.00 H new ATOM 119 N PRO A 8 5.467 -16.329 -13.302 1.00 0.00 N ATOM 120 CA PRO A 8 6.529 -16.708 -14.234 1.00 0.00 C ATOM 121 C PRO A 8 7.535 -15.575 -14.483 1.00 0.00 C ATOM 122 O PRO A 8 8.729 -15.848 -14.612 1.00 0.00 O ATOM 123 CB PRO A 8 5.818 -17.137 -15.520 1.00 0.00 C ATOM 124 CG PRO A 8 4.559 -16.282 -15.503 1.00 0.00 C ATOM 125 CD PRO A 8 4.200 -16.236 -14.020 1.00 0.00 C ATOM 0 HA PRO A 8 7.133 -17.517 -13.822 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.427 -16.945 -16.403 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.585 -18.202 -15.519 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.741 -15.286 -15.906 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.761 -16.725 -16.099 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.677 -15.312 -13.773 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.537 -17.059 -13.752 1.00 0.00 H new ATOM 133 N LYS A 9 7.080 -14.316 -14.546 1.00 0.00 N ATOM 134 CA LYS A 9 7.940 -13.152 -14.733 1.00 0.00 C ATOM 135 C LYS A 9 8.281 -12.556 -13.356 1.00 0.00 C ATOM 136 O LYS A 9 7.374 -12.385 -12.537 1.00 0.00 O ATOM 137 CB LYS A 9 7.218 -12.144 -15.638 1.00 0.00 C ATOM 138 CG LYS A 9 8.059 -10.928 -16.072 1.00 0.00 C ATOM 139 CD LYS A 9 9.075 -11.234 -17.188 1.00 0.00 C ATOM 140 CE LYS A 9 8.384 -11.319 -18.558 1.00 0.00 C ATOM 141 NZ LYS A 9 9.353 -11.526 -19.664 1.00 0.00 N ATOM 0 H LYS A 9 6.091 -14.080 -14.467 1.00 0.00 H new ATOM 0 HA LYS A 9 8.877 -13.427 -15.218 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.874 -12.665 -16.532 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.331 -11.784 -15.117 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.389 -10.139 -16.412 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.594 -10.541 -15.205 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.840 -10.458 -17.211 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.582 -12.175 -16.974 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.665 -12.138 -18.550 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.822 -10.402 -18.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.842 -11.577 -20.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.025 -10.732 -19.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.872 -12.414 -19.509 1.00 0.00 H new HETATM 155 N HYP A 10 9.551 -12.222 -13.080 1.00 0.00 N HETATM 156 CA HYP A 10 9.946 -11.596 -11.828 1.00 0.00 C HETATM 157 C HYP A 10 9.503 -10.129 -11.794 1.00 0.00 C HETATM 158 O HYP A 10 9.047 -9.584 -12.800 1.00 0.00 O HETATM 159 CB HYP A 10 11.465 -11.764 -11.744 1.00 0.00 C HETATM 160 CG HYP A 10 11.913 -11.880 -13.198 1.00 0.00 C HETATM 161 CD HYP A 10 10.691 -12.388 -13.961 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.013 -12.757 -13.325 1.00 0.00 O HETATM 0 HD23 HYP A 10 10.816 -13.434 -14.239 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.551 -11.827 -14.885 1.00 0.00 H new HETATM 0 HG HYP A 10 12.256 -10.924 -13.594 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.279 -12.814 -14.267 1.00 0.00 H new HETATM 0 HB3 HYP A 10 11.933 -10.912 -11.251 1.00 0.00 H new HETATM 0 HB2 HYP A 10 11.736 -12.652 -11.172 1.00 0.00 H new HETATM 0 HA HYP A 10 9.469 -12.056 -10.963 1.00 0.00 H new ATOM 170 N ASN A 11 9.677 -9.496 -10.632 1.00 0.00 N ATOM 171 CA ASN A 11 9.227 -8.138 -10.319 1.00 0.00 C ATOM 172 C ASN A 11 9.716 -7.124 -11.358 1.00 0.00 C ATOM 173 O ASN A 11 8.971 -6.707 -12.247 1.00 0.00 O ATOM 174 CB ASN A 11 9.714 -7.765 -8.910 1.00 0.00 C ATOM 175 CG ASN A 11 9.304 -6.337 -8.534 1.00 0.00 C ATOM 176 OD1 ASN A 11 10.120 -5.418 -8.555 1.00 0.00 O ATOM 177 ND2 ASN A 11 8.037 -6.117 -8.202 1.00 0.00 N ATOM 0 H ASN A 11 10.158 -9.936 -9.847 1.00 0.00 H new ATOM 0 HA ASN A 11 8.138 -8.112 -10.348 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.302 -8.466 -8.184 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.799 -7.858 -8.862 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.729 -5.175 -7.960 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.372 -6.890 -8.189 1.00 0.00 H new ATOM 184 N SER A 12 10.995 -6.761 -11.278 1.00 0.00 N ATOM 185 CA SER A 12 11.628 -5.810 -12.176 1.00 0.00 C ATOM 186 C SER A 12 11.616 -6.347 -13.616 1.00 0.00 C ATOM 187 O SER A 12 11.719 -5.568 -14.564 1.00 0.00 O ATOM 188 CB SER A 12 13.056 -5.532 -11.677 1.00 0.00 C ATOM 189 OG SER A 12 13.126 -5.425 -10.256 1.00 0.00 O ATOM 0 H SER A 12 11.630 -7.131 -10.570 1.00 0.00 H new ATOM 0 HA SER A 12 11.075 -4.871 -12.182 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.717 -6.332 -12.011 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.421 -4.609 -12.126 1.00 0.00 H new ATOM 0 HG SER A 12 14.052 -5.250 -9.986 1.00 0.00 H new HETATM 195 N DPN A 13 11.454 -7.672 -13.770 1.00 0.00 N HETATM 196 CA DPN A 13 11.294 -8.414 -15.013 1.00 0.00 C HETATM 197 C DPN A 13 10.309 -7.761 -15.998 1.00 0.00 C HETATM 198 O DPN A 13 10.476 -7.864 -17.215 1.00 0.00 O HETATM 199 CB DPN A 13 12.668 -8.786 -15.593 1.00 0.00 C HETATM 200 CG DPN A 13 13.736 -7.704 -15.597 1.00 0.00 C HETATM 201 CD1 DPN A 13 14.511 -7.482 -14.438 1.00 0.00 C HETATM 202 CD2 DPN A 13 13.958 -6.922 -16.746 1.00 0.00 C HETATM 203 CE1 DPN A 13 15.506 -6.487 -14.436 1.00 0.00 C HETATM 204 CE2 DPN A 13 14.954 -5.928 -16.741 1.00 0.00 C HETATM 205 CZ DPN A 13 15.729 -5.712 -15.588 1.00 0.00 C HETATM 0 HZ DPN A 13 16.502 -4.944 -15.587 1.00 0.00 H new HETATM 0 HE2 DPN A 13 15.125 -5.325 -17.632 1.00 0.00 H new HETATM 0 HE1 DPN A 13 16.104 -6.317 -13.541 1.00 0.00 H new HETATM 0 HD2 DPN A 13 13.358 -7.087 -17.641 1.00 0.00 H new HETATM 0 HD1 DPN A 13 14.339 -8.082 -13.544 1.00 0.00 H new HETATM 0 HB3 DPN A 13 13.052 -9.638 -15.032 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.522 -9.120 -16.620 1.00 0.00 H new HETATM 0 HA DPN A 13 10.798 -9.358 -14.789 1.00 0.00 H new HETATM 0 H2 DPN A 13 12.085 -8.018 -13.047 1.00 0.00 H new ATOM 215 N TRP A 14 9.269 -7.094 -15.483 1.00 0.00 N ATOM 216 CA TRP A 14 8.281 -6.409 -16.315 1.00 0.00 C ATOM 217 C TRP A 14 8.855 -5.236 -17.133 1.00 0.00 C ATOM 218 O TRP A 14 8.190 -4.788 -18.072 1.00 0.00 O ATOM 219 CB TRP A 14 7.139 -5.906 -15.421 1.00 0.00 C ATOM 220 CG TRP A 14 5.995 -6.845 -15.211 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.253 -7.444 -16.170 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.375 -7.213 -13.950 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.217 -8.147 -15.588 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.222 -8.008 -14.215 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.655 -6.903 -12.608 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.368 -8.442 -13.190 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.831 -7.361 -11.573 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.676 -8.114 -11.858 1.00 0.00 C ATOM 0 H TRP A 14 9.092 -7.016 -14.482 1.00 0.00 H new ATOM 0 HA TRP A 14 7.924 -7.137 -17.043 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.555 -5.652 -14.446 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.749 -4.984 -15.852 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.442 -7.382 -17.231 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.534 -8.699 -16.107 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.520 -6.301 -12.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.486 -9.020 -13.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.083 -7.135 -10.548 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.029 -8.438 -11.056 1.00 0.00 H new ATOM 239 N THR A 15 10.033 -4.710 -16.784 1.00 0.00 N ATOM 240 CA THR A 15 10.603 -3.527 -17.424 1.00 0.00 C ATOM 241 C THR A 15 11.006 -3.874 -18.867 1.00 0.00 C ATOM 242 O THR A 15 10.594 -3.145 -19.799 1.00 0.00 O ATOM 243 CB THR A 15 11.776 -2.974 -16.591 1.00 0.00 C ATOM 244 OG1 THR A 15 11.433 -2.909 -15.215 1.00 0.00 O ATOM 245 CG2 THR A 15 12.166 -1.559 -17.038 1.00 0.00 C ATOM 246 OXT THR A 15 11.715 -4.886 -19.078 1.00 0.00 O ATOM 0 H THR A 15 10.619 -5.098 -16.045 1.00 0.00 H new ATOM 0 HA THR A 15 9.859 -2.732 -17.471 1.00 0.00 H new ATOM 0 HB THR A 15 12.613 -3.655 -16.745 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.501 -3.803 -14.818 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.996 -1.201 -16.429 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.466 -1.578 -18.086 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.313 -0.891 -16.917 1.00 0.00 H new TER 254 THR A 15