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+ 156:sc=0.000496 (180deg=0) 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= -0.355 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= -0.0911 K(o=-0.091,f=-2.2!) 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 0.958 -2.168 -0.980 1.00 0.00 N ATOM 2 CA ASP A 1 1.323 -0.750 -1.189 1.00 0.00 C ATOM 3 C ASP A 1 0.744 -0.251 -2.511 1.00 0.00 C ATOM 4 O ASP A 1 0.858 -0.935 -3.532 1.00 0.00 O ATOM 5 CB ASP A 1 2.842 -0.546 -1.158 1.00 0.00 C ATOM 6 CG ASP A 1 3.180 0.929 -1.403 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.700 1.788 -0.626 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.928 1.229 -2.362 1.00 0.00 O ATOM 0 H1 ASP A 1 1.647 -2.613 -0.340 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.009 -2.224 -0.559 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.962 -2.666 -1.893 1.00 0.00 H new ATOM 0 HA ASP A 1 0.898 -0.170 -0.370 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.240 -0.863 -0.194 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.316 -1.167 -1.918 1.00 0.00 H new ATOM 15 N TRP A 2 0.096 0.920 -2.508 1.00 0.00 N ATOM 16 CA TRP A 2 -0.513 1.496 -3.703 1.00 0.00 C ATOM 17 C TRP A 2 0.596 2.104 -4.570 1.00 0.00 C ATOM 18 O TRP A 2 1.177 3.132 -4.210 1.00 0.00 O ATOM 19 CB TRP A 2 -1.599 2.507 -3.304 1.00 0.00 C ATOM 20 CG TRP A 2 -2.577 2.844 -4.388 1.00 0.00 C ATOM 21 CD1 TRP A 2 -3.740 2.195 -4.620 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.513 3.903 -5.394 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.400 2.775 -5.683 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.692 3.842 -6.197 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.578 4.914 -5.705 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.933 4.744 -7.244 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.814 5.827 -6.752 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.989 5.743 -7.519 1.00 0.00 C ATOM 0 H TRP A 2 -0.019 1.493 -1.672 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.015 0.732 -4.297 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.148 2.110 -2.450 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.115 3.426 -2.973 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.099 1.347 -4.056 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.299 2.455 -6.044 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.666 4.989 -5.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.836 4.670 -7.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.087 6.597 -6.967 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.164 6.447 -8.319 1.00 0.00 H new ATOM 39 N GLU A 3 0.911 1.446 -5.687 1.00 0.00 N ATOM 40 CA GLU A 3 1.969 1.857 -6.601 1.00 0.00 C ATOM 41 C GLU A 3 1.494 3.082 -7.392 1.00 0.00 C ATOM 42 O GLU A 3 0.367 3.102 -7.896 1.00 0.00 O ATOM 43 CB GLU A 3 2.355 0.678 -7.500 1.00 0.00 C ATOM 44 CG GLU A 3 3.578 0.967 -8.380 1.00 0.00 C ATOM 45 CD GLU A 3 3.988 -0.274 -9.189 1.00 0.00 C ATOM 46 OE1 GLU A 3 3.424 -0.506 -10.286 1.00 0.00 O ATOM 47 OE2 GLU A 3 4.888 -1.025 -8.742 1.00 0.00 O ATOM 0 H GLU A 3 0.427 0.598 -5.984 1.00 0.00 H new ATOM 0 HA GLU A 3 2.867 2.147 -6.056 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.560 -0.193 -6.878 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.508 0.423 -8.137 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.354 1.789 -9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.411 1.288 -7.755 1.00 0.00 H new ATOM 54 N TYR A 4 2.346 4.107 -7.494 1.00 0.00 N ATOM 55 CA TYR A 4 2.024 5.347 -8.195 1.00 0.00 C ATOM 56 C TYR A 4 2.092 5.171 -9.718 1.00 0.00 C ATOM 57 O TYR A 4 2.537 4.140 -10.231 1.00 0.00 O ATOM 58 CB TYR A 4 2.934 6.492 -7.726 1.00 0.00 C ATOM 59 CG TYR A 4 2.218 7.809 -7.487 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.291 7.925 -6.434 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.478 8.921 -8.311 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.607 9.135 -6.219 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.801 10.136 -8.104 1.00 0.00 C ATOM 64 CZ TYR A 4 0.857 10.247 -7.056 1.00 0.00 C ATOM 65 OH TYR A 4 0.191 11.419 -6.841 1.00 0.00 O ATOM 0 H TYR A 4 3.282 4.096 -7.089 1.00 0.00 H new ATOM 0 HA TYR A 4 0.996 5.609 -7.947 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.430 6.190 -6.803 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.714 6.647 -8.471 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.104 7.080 -5.788 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.203 8.840 -9.108 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.109 9.215 -5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.001 10.983 -8.744 1.00 0.00 H new ATOM 0 HH TYR A 4 0.478 12.084 -7.501 1.00 0.00 H new ATOM 75 N HIS A 5 1.690 6.226 -10.425 1.00 0.00 N ATOM 76 CA HIS A 5 1.691 6.300 -11.881 1.00 0.00 C ATOM 77 C HIS A 5 2.881 7.169 -12.311 1.00 0.00 C ATOM 78 O HIS A 5 3.845 6.684 -12.907 1.00 0.00 O ATOM 79 CB HIS A 5 0.343 6.859 -12.388 1.00 0.00 C ATOM 80 CG HIS A 5 -0.267 6.020 -13.485 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.198 6.266 -14.846 1.00 0.00 N ATOM 82 CD2 HIS A 5 -0.994 4.874 -13.305 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.870 5.285 -15.479 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.362 4.427 -14.562 1.00 0.00 N ATOM 0 H HIS A 5 1.344 7.078 -9.984 1.00 0.00 H new ATOM 0 HA HIS A 5 1.802 5.309 -12.322 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.356 6.920 -11.554 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.492 7.875 -12.755 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.235 4.407 -12.361 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.995 5.199 -16.548 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.912 3.591 -14.761 1.00 0.00 H new ATOM 93 N ALA A 6 2.843 8.458 -11.955 1.00 0.00 N ATOM 94 CA ALA A 6 3.858 9.454 -12.299 1.00 0.00 C ATOM 95 C ALA A 6 4.949 9.481 -11.226 1.00 0.00 C ATOM 96 O ALA A 6 5.200 10.504 -10.586 1.00 0.00 O ATOM 97 CB ALA A 6 3.189 10.821 -12.495 1.00 0.00 C ATOM 0 H ALA A 6 2.079 8.847 -11.402 1.00 0.00 H new ATOM 0 HA ALA A 6 4.343 9.189 -13.239 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.945 11.563 -12.751 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.457 10.756 -13.300 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.689 11.117 -11.573 1.00 0.00 H new ATOM 103 N HIS A 7 5.548 8.315 -11.002 1.00 0.00 N ATOM 104 CA HIS A 7 6.637 8.103 -10.075 1.00 0.00 C ATOM 105 C HIS A 7 7.832 9.045 -10.345 1.00 0.00 C ATOM 106 O HIS A 7 8.049 9.458 -11.495 1.00 0.00 O ATOM 107 CB HIS A 7 7.079 6.631 -10.105 1.00 0.00 C ATOM 108 CG HIS A 7 7.046 5.964 -11.462 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.631 6.438 -12.627 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.316 4.852 -11.786 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.237 5.643 -13.639 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.454 4.662 -13.150 1.00 0.00 N ATOM 0 H HIS A 7 5.270 7.461 -11.486 1.00 0.00 H new ATOM 0 HA HIS A 7 6.270 8.344 -9.077 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.094 6.568 -9.714 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.440 6.065 -9.427 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.742 4.240 -11.107 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.506 5.771 -14.677 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.034 3.907 -13.693 1.00 0.00 H new ATOM 121 N PRO A 8 8.632 9.335 -9.300 1.00 0.00 N ATOM 122 CA PRO A 8 9.737 10.279 -9.339 1.00 0.00 C ATOM 123 C PRO A 8 10.916 9.758 -10.165 1.00 0.00 C ATOM 124 O PRO A 8 11.063 8.557 -10.403 1.00 0.00 O ATOM 125 CB PRO A 8 10.120 10.505 -7.873 1.00 0.00 C ATOM 126 CG PRO A 8 9.735 9.204 -7.181 1.00 0.00 C ATOM 127 CD PRO A 8 8.501 8.774 -7.961 1.00 0.00 C ATOM 0 HA PRO A 8 9.450 11.209 -9.830 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.185 10.712 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.586 11.355 -7.448 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.531 8.462 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.516 9.355 -6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.429 7.687 -8.003 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.593 9.135 -7.478 1.00 0.00 H new ATOM 135 N LYS A 9 11.760 10.695 -10.599 1.00 0.00 N ATOM 136 CA LYS A 9 12.942 10.463 -11.414 1.00 0.00 C ATOM 137 C LYS A 9 14.195 10.377 -10.516 1.00 0.00 C ATOM 138 O LYS A 9 14.145 10.815 -9.362 1.00 0.00 O ATOM 139 CB LYS A 9 13.036 11.623 -12.423 1.00 0.00 C ATOM 140 CG LYS A 9 12.215 11.422 -13.711 1.00 0.00 C ATOM 141 CD LYS A 9 10.697 11.360 -13.480 1.00 0.00 C ATOM 142 CE LYS A 9 9.943 11.308 -14.814 1.00 0.00 C ATOM 143 NZ LYS A 9 8.473 11.276 -14.614 1.00 0.00 N ATOM 0 H LYS A 9 11.627 11.682 -10.378 1.00 0.00 H new ATOM 0 HA LYS A 9 12.876 9.517 -11.952 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.703 12.539 -11.935 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.082 11.768 -12.694 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.434 12.237 -14.401 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.537 10.500 -14.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.451 10.481 -12.884 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.376 12.232 -12.910 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.209 12.177 -15.416 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.253 10.425 -15.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.998 11.241 -15.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.216 10.434 -14.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.174 12.131 -14.103 1.00 0.00 H new HETATM 157 N HYP A 10 15.318 9.827 -11.017 1.00 0.00 N HETATM 158 CA HYP A 10 16.535 9.618 -10.241 1.00 0.00 C HETATM 159 C HYP A 10 17.327 10.932 -10.128 1.00 0.00 C HETATM 160 O HYP A 10 16.951 11.815 -9.357 1.00 0.00 O HETATM 161 CB HYP A 10 17.258 8.467 -10.953 1.00 0.00 C HETATM 162 CG HYP A 10 16.870 8.656 -12.420 1.00 0.00 C HETATM 163 CD HYP A 10 15.461 9.247 -12.348 1.00 0.00 C HETATM 164 OD1 HYP A 10 16.875 7.434 -13.129 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.709 8.476 -12.517 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.319 10.005 -13.118 1.00 0.00 H new HETATM 0 HG HYP A 10 17.574 9.294 -12.955 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.620 7.596 -14.061 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.337 8.523 -10.813 1.00 0.00 H new HETATM 0 HB2 HYP A 10 16.937 7.496 -10.575 1.00 0.00 H new HETATM 0 HA HYP A 10 16.364 9.339 -9.201 1.00 0.00 H new ATOM 172 N ASN A 11 18.413 11.096 -10.889 1.00 0.00 N ATOM 173 CA ASN A 11 19.354 12.221 -10.813 1.00 0.00 C ATOM 174 C ASN A 11 18.834 13.486 -11.517 1.00 0.00 C ATOM 175 O ASN A 11 19.570 14.202 -12.195 1.00 0.00 O ATOM 176 CB ASN A 11 20.735 11.788 -11.328 1.00 0.00 C ATOM 177 CG ASN A 11 20.818 11.615 -12.850 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.975 10.958 -13.460 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.837 12.181 -13.489 1.00 0.00 N ATOM 0 H ASN A 11 18.673 10.420 -11.607 1.00 0.00 H new ATOM 0 HA ASN A 11 19.453 12.501 -9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.473 12.528 -11.018 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.008 10.846 -10.852 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.928 12.074 -14.499 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.528 12.723 -12.969 1.00 0.00 H new ATOM 186 N SER A 12 17.549 13.778 -11.346 1.00 0.00 N ATOM 187 CA SER A 12 16.855 14.879 -12.004 1.00 0.00 C ATOM 188 C SER A 12 17.470 16.241 -11.637 1.00 0.00 C ATOM 189 O SER A 12 17.455 17.175 -12.442 1.00 0.00 O ATOM 190 CB SER A 12 15.363 14.781 -11.634 1.00 0.00 C ATOM 191 OG SER A 12 14.521 15.579 -12.453 1.00 0.00 O ATOM 0 H SER A 12 16.944 13.239 -10.727 1.00 0.00 H new ATOM 0 HA SER A 12 16.963 14.802 -13.086 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.047 13.740 -11.707 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.235 15.081 -10.594 1.00 0.00 H new ATOM 0 HG SER A 12 13.590 15.471 -12.168 1.00 0.00 H new HETATM 197 N DPN A 13 18.072 16.319 -10.444 1.00 0.00 N HETATM 198 CA DPN A 13 18.722 17.489 -9.847 1.00 0.00 C HETATM 199 C DPN A 13 19.943 18.007 -10.634 1.00 0.00 C HETATM 200 O DPN A 13 20.496 19.065 -10.323 1.00 0.00 O HETATM 201 CB DPN A 13 17.689 18.590 -9.621 1.00 0.00 C HETATM 202 CG DPN A 13 16.710 18.309 -8.497 1.00 0.00 C HETATM 203 CD1 DPN A 13 17.053 18.625 -7.168 1.00 0.00 C HETATM 204 CD2 DPN A 13 15.462 17.716 -8.772 1.00 0.00 C HETATM 205 CE1 DPN A 13 16.154 18.352 -6.122 1.00 0.00 C HETATM 206 CE2 DPN A 13 14.565 17.440 -7.724 1.00 0.00 C HETATM 207 CZ DPN A 13 14.910 17.757 -6.399 1.00 0.00 C HETATM 0 HZ DPN A 13 14.215 17.542 -5.587 1.00 0.00 H new HETATM 0 HE2 DPN A 13 13.601 16.980 -7.940 1.00 0.00 H new HETATM 0 HE1 DPN A 13 16.421 18.602 -5.095 1.00 0.00 H new HETATM 0 HD2 DPN A 13 15.191 17.471 -9.799 1.00 0.00 H new HETATM 0 HD1 DPN A 13 18.018 19.082 -6.950 1.00 0.00 H new HETATM 0 HB3 DPN A 13 18.211 19.523 -9.407 1.00 0.00 H new HETATM 0 HB2 DPN A 13 17.130 18.742 -10.544 1.00 0.00 H new HETATM 0 HA DPN A 13 19.131 17.167 -8.889 1.00 0.00 H new ATOM 217 N TRP A 14 20.381 17.252 -11.635 1.00 0.00 N ATOM 218 CA TRP A 14 21.549 17.508 -12.459 1.00 0.00 C ATOM 219 C TRP A 14 21.183 18.068 -13.841 1.00 0.00 C ATOM 220 O TRP A 14 22.079 18.429 -14.609 1.00 0.00 O ATOM 221 CB TRP A 14 22.312 16.185 -12.585 1.00 0.00 C ATOM 222 CG TRP A 14 22.899 15.648 -11.310 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.222 15.115 -10.267 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.303 15.605 -10.918 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.103 14.732 -9.276 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.408 15.011 -9.626 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.499 16.021 -11.536 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.644 14.828 -8.985 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.746 15.843 -10.905 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.820 15.245 -9.633 1.00 0.00 C ATOM 0 H TRP A 14 19.899 16.395 -11.906 1.00 0.00 H new ATOM 0 HA TRP A 14 22.167 18.273 -11.989 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.637 15.435 -12.997 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.118 16.319 -13.307 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.149 15.005 -10.217 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.824 14.298 -8.396 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.459 16.485 -12.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.691 14.373 -8.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.650 16.167 -11.400 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.779 15.107 -9.155 1.00 0.00 H new ATOM 241 N THR A 15 19.892 18.137 -14.165 1.00 0.00 N ATOM 242 CA THR A 15 19.363 18.594 -15.448 1.00 0.00 C ATOM 243 C THR A 15 18.212 19.587 -15.195 1.00 0.00 C ATOM 244 O THR A 15 18.253 20.303 -14.165 1.00 0.00 O ATOM 245 CB THR A 15 18.998 17.367 -16.325 1.00 0.00 C ATOM 246 OG1 THR A 15 18.337 16.344 -15.587 1.00 0.00 O ATOM 247 CG2 THR A 15 20.257 16.749 -16.953 1.00 0.00 C ATOM 248 OXT THR A 15 17.303 19.726 -16.046 1.00 0.00 O ATOM 0 H THR A 15 19.156 17.864 -13.513 1.00 0.00 H new ATOM 0 HA THR A 15 20.108 19.146 -16.021 1.00 0.00 H new ATOM 0 HB THR A 15 18.324 17.743 -17.095 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.127 15.595 -16.183 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.975 15.891 -17.563 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.754 17.491 -17.578 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.936 16.426 -16.164 1.00 0.00 H new TER 256 THR A 15