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=0.295) 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= -0.0946 X(o=-0.095,f=-0.51) 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= -0.101 K(o=-0.1,f=-2.4!) 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 -3.210 -0.041 0.309 1.00 0.00 N ATOM 2 CA ASP A 1 -2.146 0.747 -0.355 1.00 0.00 C ATOM 3 C ASP A 1 -1.935 0.250 -1.781 1.00 0.00 C ATOM 4 O ASP A 1 -2.240 -0.906 -2.095 1.00 0.00 O ATOM 5 CB ASP A 1 -0.825 0.703 0.432 1.00 0.00 C ATOM 6 CG ASP A 1 -0.955 1.442 1.768 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.872 1.098 2.553 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.155 2.369 2.037 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.122 0.057 1.341 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.141 0.309 0.006 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.115 -1.043 0.047 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.473 1.786 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.540 -0.333 0.612 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.029 1.154 -0.161 1.00 0.00 H new ATOM 15 N TRP A 2 -1.392 1.106 -2.653 1.00 0.00 N ATOM 16 CA TRP A 2 -1.042 0.784 -4.036 1.00 0.00 C ATOM 17 C TRP A 2 0.073 1.728 -4.515 1.00 0.00 C ATOM 18 O TRP A 2 0.423 2.689 -3.821 1.00 0.00 O ATOM 19 CB TRP A 2 -2.291 0.809 -4.940 1.00 0.00 C ATOM 20 CG TRP A 2 -2.248 -0.162 -6.084 1.00 0.00 C ATOM 21 CD1 TRP A 2 -2.537 -1.481 -6.008 1.00 0.00 C ATOM 22 CD2 TRP A 2 -1.857 0.068 -7.470 1.00 0.00 C ATOM 23 NE1 TRP A 2 -2.350 -2.076 -7.241 1.00 0.00 N ATOM 24 CE2 TRP A 2 -1.906 -1.168 -8.180 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.436 1.203 -8.188 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -1.538 -1.265 -9.532 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.043 1.118 -9.536 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.098 -0.117 -10.208 1.00 0.00 C ATOM 0 H TRP A 2 -1.178 2.072 -2.405 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.654 -0.233 -4.093 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.170 0.596 -4.331 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.416 1.816 -5.338 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.865 -1.993 -5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.519 -3.063 -7.433 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.414 2.162 -7.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.593 -2.213 -10.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.699 2.000 -10.055 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.801 -0.181 -11.244 1.00 0.00 H new ATOM 39 N GLU A 3 0.647 1.431 -5.682 1.00 0.00 N ATOM 40 CA GLU A 3 1.768 2.159 -6.271 1.00 0.00 C ATOM 41 C GLU A 3 1.331 3.564 -6.729 1.00 0.00 C ATOM 42 O GLU A 3 0.140 3.850 -6.881 1.00 0.00 O ATOM 43 CB GLU A 3 2.359 1.296 -7.399 1.00 0.00 C ATOM 44 CG GLU A 3 3.684 1.775 -8.011 1.00 0.00 C ATOM 45 CD GLU A 3 4.776 2.016 -6.958 1.00 0.00 C ATOM 46 OE1 GLU A 3 5.471 1.050 -6.563 1.00 0.00 O ATOM 47 OE2 GLU A 3 4.945 3.182 -6.529 1.00 0.00 O ATOM 0 H GLU A 3 0.333 0.652 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 3 2.552 2.333 -5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.507 0.287 -7.014 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.620 1.227 -8.198 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.036 1.034 -8.729 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.510 2.698 -8.565 1.00 0.00 H new ATOM 54 N TYR A 4 2.295 4.459 -6.950 1.00 0.00 N ATOM 55 CA TYR A 4 2.052 5.774 -7.543 1.00 0.00 C ATOM 56 C TYR A 4 1.917 5.671 -9.069 1.00 0.00 C ATOM 57 O TYR A 4 2.022 4.590 -9.656 1.00 0.00 O ATOM 58 CB TYR A 4 3.142 6.769 -7.120 1.00 0.00 C ATOM 59 CG TYR A 4 2.657 8.194 -6.909 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.666 8.476 -5.949 1.00 0.00 C ATOM 61 CD2 TYR A 4 3.199 9.244 -7.676 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.204 9.792 -5.769 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.744 10.563 -7.504 1.00 0.00 C ATOM 64 CZ TYR A 4 1.740 10.844 -6.548 1.00 0.00 C ATOM 65 OH TYR A 4 1.289 12.119 -6.367 1.00 0.00 O ATOM 0 H TYR A 4 3.274 4.290 -6.720 1.00 0.00 H new ATOM 0 HA TYR A 4 1.103 6.157 -7.166 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.599 6.415 -6.196 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.924 6.775 -7.880 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.258 7.677 -5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.970 9.034 -8.402 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.439 10.000 -5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.161 11.361 -8.101 1.00 0.00 H new ATOM 0 HH TYR A 4 1.760 12.722 -6.979 1.00 0.00 H new ATOM 75 N HIS A 5 1.703 6.824 -9.699 1.00 0.00 N ATOM 76 CA HIS A 5 1.571 6.972 -11.142 1.00 0.00 C ATOM 77 C HIS A 5 2.785 7.760 -11.650 1.00 0.00 C ATOM 78 O HIS A 5 3.659 7.218 -12.331 1.00 0.00 O ATOM 79 CB HIS A 5 0.232 7.666 -11.480 1.00 0.00 C ATOM 80 CG HIS A 5 -0.545 6.953 -12.560 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.604 7.300 -13.900 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.325 5.842 -12.384 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.404 6.413 -14.523 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.853 5.517 -13.621 1.00 0.00 N ATOM 0 H HIS A 5 1.614 7.709 -9.200 1.00 0.00 H new ATOM 0 HA HIS A 5 1.553 6.002 -11.639 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.378 7.724 -10.579 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.430 8.690 -11.798 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.496 5.318 -11.455 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.647 6.419 -15.575 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.476 4.733 -13.817 1.00 0.00 H new ATOM 93 N ALA A 6 2.873 9.038 -11.266 1.00 0.00 N ATOM 94 CA ALA A 6 3.892 9.988 -11.712 1.00 0.00 C ATOM 95 C ALA A 6 5.086 9.929 -10.759 1.00 0.00 C ATOM 96 O ALA A 6 5.404 10.892 -10.057 1.00 0.00 O ATOM 97 CB ALA A 6 3.278 11.392 -11.815 1.00 0.00 C ATOM 0 H ALA A 6 2.210 9.453 -10.611 1.00 0.00 H new ATOM 0 HA ALA A 6 4.256 9.727 -12.706 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.039 12.098 -12.147 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.457 11.378 -12.532 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.902 11.697 -10.839 1.00 0.00 H new ATOM 103 N HIS A 7 5.682 8.741 -10.690 1.00 0.00 N ATOM 104 CA HIS A 7 6.825 8.408 -9.870 1.00 0.00 C ATOM 105 C HIS A 7 8.006 9.386 -10.047 1.00 0.00 C ATOM 106 O HIS A 7 8.158 10.001 -11.113 1.00 0.00 O ATOM 107 CB HIS A 7 7.280 6.971 -10.171 1.00 0.00 C ATOM 108 CG HIS A 7 7.357 6.616 -11.640 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.372 5.996 -12.391 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.371 6.963 -12.493 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.766 6.001 -13.678 1.00 0.00 C ATOM 112 NE2 HIS A 7 7.988 6.564 -13.762 1.00 0.00 N ATOM 0 H HIS A 7 5.355 7.946 -11.239 1.00 0.00 H new ATOM 0 HA HIS A 7 6.505 8.492 -8.831 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.262 6.816 -9.724 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.594 6.279 -9.682 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.295 7.455 -12.226 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.195 5.616 -14.510 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.536 6.677 -14.615 1.00 0.00 H new ATOM 121 N PRO A 8 8.880 9.474 -9.026 1.00 0.00 N ATOM 122 CA PRO A 8 10.064 10.315 -9.034 1.00 0.00 C ATOM 123 C PRO A 8 11.116 9.803 -10.019 1.00 0.00 C ATOM 124 O PRO A 8 11.149 8.625 -10.383 1.00 0.00 O ATOM 125 CB PRO A 8 10.578 10.296 -7.592 1.00 0.00 C ATOM 126 CG PRO A 8 10.106 8.957 -7.039 1.00 0.00 C ATOM 127 CD PRO A 8 8.788 8.743 -7.769 1.00 0.00 C ATOM 0 HA PRO A 8 9.836 11.328 -9.366 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.664 10.380 -7.556 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.175 11.128 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.819 8.159 -7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.970 8.990 -5.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.614 7.682 -7.950 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.952 9.105 -7.171 1.00 0.00 H new ATOM 135 N LYS A 9 11.994 10.719 -10.427 1.00 0.00 N ATOM 136 CA LYS A 9 13.132 10.482 -11.297 1.00 0.00 C ATOM 137 C LYS A 9 14.421 10.366 -10.458 1.00 0.00 C ATOM 138 O LYS A 9 14.447 10.843 -9.319 1.00 0.00 O ATOM 139 CB LYS A 9 13.197 11.668 -12.267 1.00 0.00 C ATOM 140 CG LYS A 9 12.195 11.523 -13.422 1.00 0.00 C ATOM 141 CD LYS A 9 12.276 12.720 -14.378 1.00 0.00 C ATOM 142 CE LYS A 9 11.258 12.546 -15.515 1.00 0.00 C ATOM 143 NZ LYS A 9 11.287 13.677 -16.474 1.00 0.00 N ATOM 0 H LYS A 9 11.921 11.695 -10.141 1.00 0.00 H new ATOM 0 HA LYS A 9 13.030 9.549 -11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.994 12.591 -11.725 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.206 11.751 -12.671 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.397 10.602 -13.969 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.184 11.441 -13.022 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.076 13.644 -13.836 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.283 12.803 -14.788 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.465 11.617 -16.046 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.257 12.456 -15.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.584 13.515 -17.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.064 14.561 -15.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.234 13.748 -16.898 1.00 0.00 H new HETATM 157 N HYP A 10 15.494 9.757 -10.996 1.00 0.00 N HETATM 158 CA HYP A 10 16.737 9.525 -10.271 1.00 0.00 C HETATM 159 C HYP A 10 17.570 10.815 -10.222 1.00 0.00 C HETATM 160 O HYP A 10 17.352 11.663 -9.356 1.00 0.00 O HETATM 161 CB HYP A 10 17.406 8.349 -10.997 1.00 0.00 C HETATM 162 CG HYP A 10 16.925 8.492 -12.442 1.00 0.00 C HETATM 163 CD HYP A 10 15.552 9.156 -12.323 1.00 0.00 C HETATM 164 OD1 HYP A 10 16.861 7.247 -13.109 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.755 8.424 -12.452 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.419 9.912 -13.097 1.00 0.00 H new HETATM 0 HG HYP A 10 17.613 9.084 -13.045 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.548 7.384 -14.028 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.493 8.403 -10.930 1.00 0.00 H new HETATM 0 HB2 HYP A 10 17.107 7.392 -10.569 1.00 0.00 H new HETATM 0 HA HYP A 10 16.597 9.265 -9.222 1.00 0.00 H new ATOM 172 N ASN A 11 18.509 10.994 -11.154 1.00 0.00 N ATOM 173 CA ASN A 11 19.462 12.108 -11.219 1.00 0.00 C ATOM 174 C ASN A 11 18.837 13.387 -11.799 1.00 0.00 C ATOM 175 O ASN A 11 19.450 14.113 -12.582 1.00 0.00 O ATOM 176 CB ASN A 11 20.726 11.674 -11.978 1.00 0.00 C ATOM 177 CG ASN A 11 20.542 11.546 -13.496 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.563 10.973 -13.972 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.481 12.060 -14.283 1.00 0.00 N ATOM 0 H ASN A 11 18.633 10.334 -11.922 1.00 0.00 H new ATOM 0 HA ASN A 11 19.750 12.366 -10.200 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.519 12.395 -11.780 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.061 10.715 -11.583 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.396 11.982 -15.296 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.287 12.532 -13.874 1.00 0.00 H new ATOM 186 N SER A 12 17.603 13.677 -11.401 1.00 0.00 N ATOM 187 CA SER A 12 16.813 14.793 -11.905 1.00 0.00 C ATOM 188 C SER A 12 17.524 16.135 -11.666 1.00 0.00 C ATOM 189 O SER A 12 17.461 17.041 -12.500 1.00 0.00 O ATOM 190 CB SER A 12 15.428 14.725 -11.240 1.00 0.00 C ATOM 191 OG SER A 12 14.463 15.516 -11.913 1.00 0.00 O ATOM 0 H SER A 12 17.111 13.125 -10.698 1.00 0.00 H new ATOM 0 HA SER A 12 16.693 14.720 -12.986 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.091 13.689 -11.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.509 15.058 -10.205 1.00 0.00 H new ATOM 0 HG SER A 12 13.600 15.439 -11.455 1.00 0.00 H new HETATM 197 N DPN A 13 18.270 16.212 -10.558 1.00 0.00 N HETATM 198 CA DPN A 13 18.997 17.376 -10.044 1.00 0.00 C HETATM 199 C DPN A 13 20.134 17.877 -10.954 1.00 0.00 C HETATM 200 O DPN A 13 20.731 18.928 -10.709 1.00 0.00 O HETATM 201 CB DPN A 13 18.005 18.489 -9.721 1.00 0.00 C HETATM 202 CG DPN A 13 17.104 18.179 -8.541 1.00 0.00 C HETATM 203 CD1 DPN A 13 15.808 17.671 -8.754 1.00 0.00 C HETATM 204 CD2 DPN A 13 17.579 18.348 -7.226 1.00 0.00 C HETATM 205 CE1 DPN A 13 14.995 17.327 -7.660 1.00 0.00 C HETATM 206 CE2 DPN A 13 16.764 18.009 -6.132 1.00 0.00 C HETATM 207 CZ DPN A 13 15.472 17.497 -6.348 1.00 0.00 C HETATM 0 HZ DPN A 13 14.841 17.232 -5.499 1.00 0.00 H new HETATM 0 HE2 DPN A 13 17.134 18.143 -5.115 1.00 0.00 H new HETATM 0 HE1 DPN A 13 13.995 16.928 -7.829 1.00 0.00 H new HETATM 0 HD2 DPN A 13 18.581 18.743 -7.056 1.00 0.00 H new HETATM 0 HD1 DPN A 13 15.434 17.544 -9.770 1.00 0.00 H new HETATM 0 HB3 DPN A 13 18.556 19.406 -9.515 1.00 0.00 H new HETATM 0 HB2 DPN A 13 17.387 18.679 -10.599 1.00 0.00 H new HETATM 0 HA DPN A 13 19.505 17.052 -9.136 1.00 0.00 H new ATOM 217 N TRP A 14 20.449 17.112 -11.991 1.00 0.00 N ATOM 218 CA TRP A 14 21.516 17.351 -12.947 1.00 0.00 C ATOM 219 C TRP A 14 20.993 17.980 -14.249 1.00 0.00 C ATOM 220 O TRP A 14 21.775 18.198 -15.179 1.00 0.00 O ATOM 221 CB TRP A 14 22.203 16.004 -13.203 1.00 0.00 C ATOM 222 CG TRP A 14 22.917 15.405 -12.023 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.348 14.872 -10.917 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.355 15.288 -11.808 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.325 14.422 -10.052 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.588 14.654 -10.552 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.486 15.668 -12.558 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.883 14.399 -10.072 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.790 15.419 -12.088 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.990 14.783 -10.849 1.00 0.00 C ATOM 0 H TRP A 14 19.933 16.257 -12.197 1.00 0.00 H new ATOM 0 HA TRP A 14 22.228 18.071 -12.543 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.453 15.294 -13.550 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.921 16.131 -14.013 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.285 14.808 -10.737 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.136 13.974 -9.155 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.350 16.159 -13.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 26.027 13.914 -9.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.641 15.718 -12.682 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.992 14.590 -10.495 1.00 0.00 H new ATOM 241 N THR A 15 19.690 18.264 -14.340 1.00 0.00 N ATOM 242 CA THR A 15 19.027 18.791 -15.528 1.00 0.00 C ATOM 243 C THR A 15 17.799 19.605 -15.062 1.00 0.00 C ATOM 244 O THR A 15 17.872 20.208 -13.963 1.00 0.00 O ATOM 245 CB THR A 15 18.798 17.607 -16.507 1.00 0.00 C ATOM 246 OG1 THR A 15 18.474 18.026 -17.825 1.00 0.00 O ATOM 247 CG2 THR A 15 17.775 16.567 -16.023 1.00 0.00 C ATOM 248 OXT THR A 15 16.790 19.726 -15.795 1.00 0.00 O ATOM 0 H THR A 15 19.049 18.127 -13.559 1.00 0.00 H new ATOM 0 HA THR A 15 19.611 19.505 -16.109 1.00 0.00 H new ATOM 0 HB THR A 15 19.769 17.112 -16.529 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.343 17.240 -18.395 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.679 15.777 -16.768 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.112 16.137 -15.080 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.808 17.048 -15.877 1.00 0.00 H new TER 256 THR A 15