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+ 158:sc= 0.463 (180deg=0.261) 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= -0.123 X(o=-0.12,f=-0.58) USER MOD Single : A 9 LYS NZ :NH3+ -151:sc= 0.505 (180deg=0.173) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0724 K(o=-0.072,f=-2.6!) 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 2.266 -1.643 -1.097 1.00 0.00 N ATOM 2 CA ASP A 1 2.166 -0.169 -1.202 1.00 0.00 C ATOM 3 C ASP A 1 1.261 0.214 -2.367 1.00 0.00 C ATOM 4 O ASP A 1 1.110 -0.553 -3.323 1.00 0.00 O ATOM 5 CB ASP A 1 3.546 0.491 -1.350 1.00 0.00 C ATOM 6 CG ASP A 1 4.367 0.342 -0.064 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.551 -0.811 0.394 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.819 1.368 0.497 1.00 0.00 O ATOM 0 H1 ASP A 1 3.132 -1.896 -0.580 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.438 -2.012 -0.586 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.298 -2.058 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 1 1.729 0.200 -0.274 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.083 0.037 -2.183 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.424 1.548 -1.587 1.00 0.00 H new ATOM 15 N TRP A 2 0.658 1.407 -2.312 1.00 0.00 N ATOM 16 CA TRP A 2 -0.157 1.942 -3.396 1.00 0.00 C ATOM 17 C TRP A 2 0.791 2.382 -4.516 1.00 0.00 C ATOM 18 O TRP A 2 1.569 3.324 -4.339 1.00 0.00 O ATOM 19 CB TRP A 2 -1.048 3.078 -2.873 1.00 0.00 C ATOM 20 CG TRP A 2 -2.187 3.453 -3.771 1.00 0.00 C ATOM 21 CD1 TRP A 2 -3.431 2.926 -3.717 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.223 4.431 -4.856 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.231 3.509 -4.678 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.540 4.453 -5.408 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.274 5.306 -5.427 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.896 5.308 -6.462 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.623 6.169 -6.486 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.932 6.170 -7.001 1.00 0.00 C ATOM 0 H TRP A 2 0.726 2.029 -1.506 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.837 1.191 -3.798 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.450 2.787 -1.903 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.428 3.960 -2.709 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.751 2.162 -3.024 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.211 3.271 -4.830 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.263 5.315 -5.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.902 5.302 -6.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.881 6.833 -6.904 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.194 6.835 -7.811 1.00 0.00 H new ATOM 39 N GLU A 3 0.764 1.662 -5.637 1.00 0.00 N ATOM 40 CA GLU A 3 1.675 1.870 -6.754 1.00 0.00 C ATOM 41 C GLU A 3 1.258 3.132 -7.518 1.00 0.00 C ATOM 42 O GLU A 3 0.077 3.319 -7.826 1.00 0.00 O ATOM 43 CB GLU A 3 1.703 0.617 -7.639 1.00 0.00 C ATOM 44 CG GLU A 3 2.758 0.653 -8.754 1.00 0.00 C ATOM 45 CD GLU A 3 4.194 0.705 -8.207 1.00 0.00 C ATOM 46 OE1 GLU A 3 4.784 -0.370 -7.942 1.00 0.00 O ATOM 47 OE2 GLU A 3 4.747 1.820 -8.050 1.00 0.00 O ATOM 0 H GLU A 3 0.097 0.907 -5.794 1.00 0.00 H new ATOM 0 HA GLU A 3 2.693 2.028 -6.397 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.886 -0.254 -7.010 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.720 0.483 -8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.645 -0.229 -9.385 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.583 1.523 -9.387 1.00 0.00 H new ATOM 54 N TYR A 4 2.227 4.000 -7.819 1.00 0.00 N ATOM 55 CA TYR A 4 2.006 5.253 -8.538 1.00 0.00 C ATOM 56 C TYR A 4 1.944 5.028 -10.056 1.00 0.00 C ATOM 57 O TYR A 4 2.141 3.913 -10.549 1.00 0.00 O ATOM 58 CB TYR A 4 3.079 6.285 -8.154 1.00 0.00 C ATOM 59 CG TYR A 4 2.541 7.684 -7.912 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.714 7.939 -6.802 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.864 8.732 -8.794 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.191 9.226 -6.584 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.350 10.024 -8.585 1.00 0.00 C ATOM 64 CZ TYR A 4 1.505 10.277 -7.479 1.00 0.00 C ATOM 65 OH TYR A 4 1.007 11.531 -7.281 1.00 0.00 O ATOM 0 H TYR A 4 3.203 3.847 -7.565 1.00 0.00 H new ATOM 0 HA TYR A 4 1.036 5.652 -8.242 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.589 5.944 -7.253 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.826 6.328 -8.947 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.480 7.141 -6.113 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.511 8.543 -9.637 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.550 9.412 -5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.600 10.822 -9.268 1.00 0.00 H new ATOM 0 HH TYR A 4 1.327 12.126 -7.991 1.00 0.00 H new ATOM 75 N HIS A 5 1.700 6.116 -10.786 1.00 0.00 N ATOM 76 CA HIS A 5 1.663 6.150 -12.243 1.00 0.00 C ATOM 77 C HIS A 5 2.859 6.983 -12.724 1.00 0.00 C ATOM 78 O HIS A 5 3.828 6.453 -13.272 1.00 0.00 O ATOM 79 CB HIS A 5 0.309 6.720 -12.726 1.00 0.00 C ATOM 80 CG HIS A 5 -0.326 5.891 -13.816 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.328 6.174 -15.172 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.014 4.721 -13.634 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.003 5.192 -15.799 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.429 4.297 -14.885 1.00 0.00 N ATOM 0 H HIS A 5 1.517 7.026 -10.363 1.00 0.00 H new ATOM 0 HA HIS A 5 1.743 5.148 -12.665 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.375 6.782 -11.880 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.458 7.736 -13.091 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.198 4.223 -12.693 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.176 5.131 -16.863 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.965 3.452 -15.082 1.00 0.00 H new ATOM 93 N ALA A 6 2.822 8.294 -12.458 1.00 0.00 N ATOM 94 CA ALA A 6 3.811 9.280 -12.898 1.00 0.00 C ATOM 95 C ALA A 6 4.920 9.382 -11.850 1.00 0.00 C ATOM 96 O ALA A 6 5.113 10.417 -11.208 1.00 0.00 O ATOM 97 CB ALA A 6 3.115 10.623 -13.164 1.00 0.00 C ATOM 0 H ALA A 6 2.071 8.712 -11.908 1.00 0.00 H new ATOM 0 HA ALA A 6 4.276 8.971 -13.834 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.852 11.356 -13.491 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.361 10.495 -13.941 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.637 10.973 -12.249 1.00 0.00 H new ATOM 103 N HIS A 7 5.583 8.250 -11.640 1.00 0.00 N ATOM 104 CA HIS A 7 6.635 8.040 -10.669 1.00 0.00 C ATOM 105 C HIS A 7 7.771 9.082 -10.753 1.00 0.00 C ATOM 106 O HIS A 7 8.027 9.646 -11.830 1.00 0.00 O ATOM 107 CB HIS A 7 7.205 6.621 -10.832 1.00 0.00 C ATOM 108 CG HIS A 7 7.473 6.198 -12.260 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.625 5.464 -13.074 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.547 6.579 -13.018 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.162 5.430 -14.308 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.341 6.083 -14.294 1.00 0.00 N ATOM 0 H HIS A 7 5.383 7.407 -12.179 1.00 0.00 H new ATOM 0 HA HIS A 7 6.185 8.162 -9.684 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.135 6.553 -10.268 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.508 5.912 -10.384 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.395 7.158 -12.684 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.719 4.955 -15.171 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.973 6.193 -15.087 1.00 0.00 H new ATOM 121 N PRO A 8 8.495 9.276 -9.632 1.00 0.00 N ATOM 122 CA PRO A 8 9.627 10.181 -9.523 1.00 0.00 C ATOM 123 C PRO A 8 10.838 9.664 -10.303 1.00 0.00 C ATOM 124 O PRO A 8 10.935 8.482 -10.639 1.00 0.00 O ATOM 125 CB PRO A 8 9.919 10.278 -8.023 1.00 0.00 C ATOM 126 CG PRO A 8 9.458 8.938 -7.465 1.00 0.00 C ATOM 127 CD PRO A 8 8.274 8.599 -8.358 1.00 0.00 C ATOM 0 HA PRO A 8 9.406 11.158 -9.953 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.979 10.445 -7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.379 11.107 -7.565 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.241 8.182 -7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.168 9.013 -6.417 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.195 7.521 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.340 8.929 -7.903 1.00 0.00 H new ATOM 135 N LYS A 9 11.762 10.581 -10.599 1.00 0.00 N ATOM 136 CA LYS A 9 12.956 10.354 -11.396 1.00 0.00 C ATOM 137 C LYS A 9 14.192 10.295 -10.473 1.00 0.00 C ATOM 138 O LYS A 9 14.127 10.792 -9.344 1.00 0.00 O ATOM 139 CB LYS A 9 13.055 11.504 -12.414 1.00 0.00 C ATOM 140 CG LYS A 9 12.219 11.315 -13.697 1.00 0.00 C ATOM 141 CD LYS A 9 10.706 11.244 -13.440 1.00 0.00 C ATOM 142 CE LYS A 9 9.894 11.194 -14.737 1.00 0.00 C ATOM 143 NZ LYS A 9 8.439 11.143 -14.453 1.00 0.00 N ATOM 0 H LYS A 9 11.689 11.544 -10.272 1.00 0.00 H new ATOM 0 HA LYS A 9 12.908 9.404 -11.928 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.742 12.428 -11.927 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.100 11.631 -12.695 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.425 12.139 -14.380 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.538 10.400 -14.197 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.483 10.361 -12.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.399 12.111 -12.856 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.119 12.071 -15.345 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.185 10.320 -15.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.953 10.637 -15.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.278 10.645 -13.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.065 12.111 -14.384 1.00 0.00 H new HETATM 157 N HYP A 10 15.314 9.701 -10.922 1.00 0.00 N HETATM 158 CA HYP A 10 16.497 9.481 -10.096 1.00 0.00 C HETATM 159 C HYP A 10 17.317 10.776 -9.975 1.00 0.00 C HETATM 160 O HYP A 10 16.977 11.652 -9.179 1.00 0.00 O HETATM 161 CB HYP A 10 17.226 8.303 -10.758 1.00 0.00 C HETATM 162 CG HYP A 10 16.878 8.457 -12.239 1.00 0.00 C HETATM 163 CD HYP A 10 15.483 9.084 -12.232 1.00 0.00 C HETATM 164 OD1 HYP A 10 16.908 7.222 -12.927 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.717 8.328 -12.407 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.387 9.825 -13.025 1.00 0.00 H new HETATM 0 HG HYP A 10 17.603 9.073 -12.771 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.678 7.366 -13.869 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.302 8.352 -10.591 1.00 0.00 H new HETATM 0 HB2 HYP A 10 16.885 7.346 -10.363 1.00 0.00 H new HETATM 0 HA HYP A 10 16.274 9.226 -9.060 1.00 0.00 H new ATOM 172 N ASN A 11 18.385 10.929 -10.762 1.00 0.00 N ATOM 173 CA ASN A 11 19.346 12.037 -10.708 1.00 0.00 C ATOM 174 C ASN A 11 18.823 13.312 -11.387 1.00 0.00 C ATOM 175 O ASN A 11 19.557 14.035 -12.060 1.00 0.00 O ATOM 176 CB ASN A 11 20.699 11.590 -11.280 1.00 0.00 C ATOM 177 CG ASN A 11 20.702 11.415 -12.805 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.888 10.677 -13.357 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.611 12.078 -13.512 1.00 0.00 N ATOM 0 H ASN A 11 18.615 10.252 -11.489 1.00 0.00 H new ATOM 0 HA ASN A 11 19.486 12.303 -9.660 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.458 12.323 -11.007 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.985 10.646 -10.815 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.640 11.978 -14.527 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.280 12.687 -13.040 1.00 0.00 H new ATOM 186 N SER A 12 17.541 13.606 -11.207 1.00 0.00 N ATOM 187 CA SER A 12 16.850 14.706 -11.866 1.00 0.00 C ATOM 188 C SER A 12 17.443 16.069 -11.470 1.00 0.00 C ATOM 189 O SER A 12 17.390 17.022 -12.250 1.00 0.00 O ATOM 190 CB SER A 12 15.353 14.587 -11.536 1.00 0.00 C ATOM 191 OG SER A 12 14.525 15.314 -12.431 1.00 0.00 O ATOM 0 H SER A 12 16.938 13.071 -10.582 1.00 0.00 H new ATOM 0 HA SER A 12 16.983 14.643 -12.946 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.065 13.536 -11.557 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.182 14.944 -10.521 1.00 0.00 H new ATOM 0 HG SER A 12 13.586 15.200 -12.174 1.00 0.00 H new HETATM 197 N DPN A 13 18.058 16.135 -10.282 1.00 0.00 N HETATM 198 CA DPN A 13 18.706 17.300 -9.675 1.00 0.00 C HETATM 199 C DPN A 13 19.918 17.831 -10.466 1.00 0.00 C HETATM 200 O DPN A 13 20.455 18.902 -10.170 1.00 0.00 O HETATM 201 CB DPN A 13 17.672 18.392 -9.423 1.00 0.00 C HETATM 202 CG DPN A 13 16.695 18.084 -8.304 1.00 0.00 C HETATM 203 CD1 DPN A 13 15.445 17.502 -8.594 1.00 0.00 C HETATM 204 CD2 DPN A 13 17.043 18.359 -6.967 1.00 0.00 C HETATM 205 CE1 DPN A 13 14.551 17.195 -7.552 1.00 0.00 C HETATM 206 CE2 DPN A 13 16.146 18.055 -5.927 1.00 0.00 C HETATM 207 CZ DPN A 13 14.900 17.472 -6.219 1.00 0.00 C HETATM 0 HZ DPN A 13 14.206 17.235 -5.413 1.00 0.00 H new HETATM 0 HE2 DPN A 13 16.417 18.272 -4.894 1.00 0.00 H new HETATM 0 HE1 DPN A 13 13.586 16.742 -7.779 1.00 0.00 H new HETATM 0 HD2 DPN A 13 18.009 18.808 -6.738 1.00 0.00 H new HETATM 0 HD1 DPN A 13 15.170 17.289 -9.627 1.00 0.00 H new HETATM 0 HB3 DPN A 13 18.192 19.321 -9.189 1.00 0.00 H new HETATM 0 HB2 DPN A 13 17.111 18.563 -10.342 1.00 0.00 H new HETATM 0 HA DPN A 13 19.123 16.969 -8.724 1.00 0.00 H new ATOM 217 N TRP A 14 20.365 17.068 -11.455 1.00 0.00 N ATOM 218 CA TRP A 14 21.546 17.307 -12.266 1.00 0.00 C ATOM 219 C TRP A 14 21.199 17.783 -13.683 1.00 0.00 C ATOM 220 O TRP A 14 22.101 18.154 -14.441 1.00 0.00 O ATOM 221 CB TRP A 14 22.336 15.995 -12.310 1.00 0.00 C ATOM 222 CG TRP A 14 22.867 15.502 -10.993 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.149 14.939 -9.994 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.243 15.534 -10.509 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.981 14.610 -8.943 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.290 14.954 -9.207 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.458 16.005 -11.048 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.487 14.837 -8.482 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.665 15.894 -10.332 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.682 15.309 -9.052 1.00 0.00 C ATOM 0 H TRP A 14 19.880 16.213 -11.727 1.00 0.00 H new ATOM 0 HA TRP A 14 22.136 18.108 -11.822 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.695 15.222 -12.733 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.176 16.122 -12.993 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.082 14.772 -10.016 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.667 14.168 -8.079 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.463 16.459 -12.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.489 14.390 -7.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.583 16.260 -10.767 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.611 15.223 -8.509 1.00 0.00 H new ATOM 241 N THR A 15 19.918 17.761 -14.049 1.00 0.00 N ATOM 242 CA THR A 15 19.430 18.220 -15.343 1.00 0.00 C ATOM 243 C THR A 15 19.507 19.754 -15.369 1.00 0.00 C ATOM 244 O THR A 15 19.042 20.406 -14.404 1.00 0.00 O ATOM 245 CB THR A 15 18.011 17.671 -15.587 1.00 0.00 C ATOM 246 OG1 THR A 15 17.995 16.262 -15.381 1.00 0.00 O ATOM 247 CG2 THR A 15 17.529 17.952 -17.016 1.00 0.00 C ATOM 248 OXT THR A 15 20.069 20.311 -16.340 1.00 0.00 O ATOM 0 H THR A 15 19.177 17.416 -13.439 1.00 0.00 H new ATOM 0 HA THR A 15 20.045 17.844 -16.161 1.00 0.00 H new ATOM 0 HB THR A 15 17.346 18.174 -14.885 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.090 15.919 -15.536 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.525 17.549 -17.147 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.514 19.028 -17.190 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.206 17.479 -17.728 1.00 0.00 H new TER 256 THR A 15