USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 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 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+ -150:sc= 0.313 (180deg=0.0847) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= 0.0161 X(o=0.016,f=-0.13) 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 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0939 USER MOD Single : A 15 THR OG1 : rot 77:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.796 0.899 -1.359 1.00 0.00 N ATOM 2 CA ASP A 1 2.581 0.061 -1.231 1.00 0.00 C ATOM 3 C ASP A 1 2.840 -1.343 -1.783 1.00 0.00 C ATOM 4 O ASP A 1 3.828 -1.576 -2.486 1.00 0.00 O ATOM 5 CB ASP A 1 1.374 0.700 -1.935 1.00 0.00 C ATOM 6 CG ASP A 1 1.559 0.684 -3.458 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.522 1.325 -3.942 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.749 0.042 -4.166 1.00 0.00 O ATOM 0 H1 ASP A 1 3.816 1.600 -0.591 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.641 0.296 -1.300 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.784 1.390 -2.276 1.00 0.00 H new ATOM 0 HA ASP A 1 2.342 -0.014 -0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.465 0.161 -1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.248 1.726 -1.590 1.00 0.00 H new ATOM 15 N TRP A 2 1.964 -2.300 -1.454 1.00 0.00 N ATOM 16 CA TRP A 2 2.060 -3.671 -1.922 1.00 0.00 C ATOM 17 C TRP A 2 1.470 -3.740 -3.326 1.00 0.00 C ATOM 18 O TRP A 2 0.252 -3.662 -3.512 1.00 0.00 O ATOM 19 CB TRP A 2 1.353 -4.636 -0.962 1.00 0.00 C ATOM 20 CG TRP A 2 1.320 -6.065 -1.423 1.00 0.00 C ATOM 21 CD1 TRP A 2 0.204 -6.813 -1.567 1.00 0.00 C ATOM 22 CD2 TRP A 2 2.426 -6.933 -1.831 1.00 0.00 C ATOM 23 NE1 TRP A 2 0.536 -8.080 -2.001 1.00 0.00 N ATOM 24 CE2 TRP A 2 1.898 -8.216 -2.172 1.00 0.00 C ATOM 25 CE3 TRP A 2 3.822 -6.765 -1.958 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.716 -9.282 -2.577 1.00 0.00 C ATOM 27 CZ3 TRP A 2 4.654 -7.828 -2.362 1.00 0.00 C ATOM 28 CH2 TRP A 2 4.104 -9.086 -2.664 1.00 0.00 C ATOM 0 H TRP A 2 1.161 -2.133 -0.847 1.00 0.00 H new ATOM 0 HA TRP A 2 3.105 -3.980 -1.953 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.850 -4.592 0.007 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.329 -4.293 -0.811 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.801 -6.469 -1.371 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.141 -8.823 -2.174 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.261 -5.802 -1.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.283 -10.242 -2.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.720 -7.675 -2.440 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.748 -9.900 -2.962 1.00 0.00 H new ATOM 39 N GLU A 3 2.361 -3.895 -4.297 1.00 0.00 N ATOM 40 CA GLU A 3 2.037 -4.195 -5.680 1.00 0.00 C ATOM 41 C GLU A 3 2.169 -5.709 -5.886 1.00 0.00 C ATOM 42 O GLU A 3 3.089 -6.337 -5.355 1.00 0.00 O ATOM 43 CB GLU A 3 2.957 -3.390 -6.614 1.00 0.00 C ATOM 44 CG GLU A 3 2.472 -3.399 -8.070 1.00 0.00 C ATOM 45 CD GLU A 3 3.350 -2.500 -8.956 1.00 0.00 C ATOM 46 OE1 GLU A 3 4.370 -2.984 -9.503 1.00 0.00 O ATOM 47 OE2 GLU A 3 3.022 -1.300 -9.121 1.00 0.00 O ATOM 0 H GLU A 3 3.364 -3.812 -4.134 1.00 0.00 H new ATOM 0 HA GLU A 3 1.014 -3.905 -5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.016 -2.360 -6.261 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.965 -3.801 -6.568 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.487 -4.419 -8.455 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.438 -3.058 -8.113 1.00 0.00 H new ATOM 54 N TYR A 4 1.250 -6.292 -6.659 1.00 0.00 N ATOM 55 CA TYR A 4 1.282 -7.697 -7.058 1.00 0.00 C ATOM 56 C TYR A 4 2.540 -8.004 -7.887 1.00 0.00 C ATOM 57 O TYR A 4 3.102 -7.115 -8.530 1.00 0.00 O ATOM 58 CB TYR A 4 -0.002 -8.009 -7.839 1.00 0.00 C ATOM 59 CG TYR A 4 -0.150 -9.444 -8.317 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.206 -10.500 -7.385 1.00 0.00 C ATOM 61 CD2 TYR A 4 -0.240 -9.725 -9.695 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.347 -11.829 -7.826 1.00 0.00 C ATOM 63 CE2 TYR A 4 -0.388 -11.049 -10.144 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.434 -12.111 -9.210 1.00 0.00 C ATOM 65 OH TYR A 4 -0.558 -13.396 -9.654 1.00 0.00 O ATOM 0 H TYR A 4 0.446 -5.787 -7.032 1.00 0.00 H new ATOM 0 HA TYR A 4 1.328 -8.334 -6.175 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.857 -7.765 -7.209 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.047 -7.350 -8.706 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.140 -10.288 -6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.195 -8.918 -10.411 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.389 -12.634 -7.108 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.467 -11.255 -11.201 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.605 -13.401 -10.633 1.00 0.00 H new ATOM 75 N HIS A 5 2.971 -9.266 -7.893 1.00 0.00 N ATOM 76 CA HIS A 5 4.117 -9.777 -8.641 1.00 0.00 C ATOM 77 C HIS A 5 3.667 -10.911 -9.570 1.00 0.00 C ATOM 78 O HIS A 5 2.734 -11.651 -9.246 1.00 0.00 O ATOM 79 CB HIS A 5 5.195 -10.270 -7.665 1.00 0.00 C ATOM 80 CG HIS A 5 4.726 -11.353 -6.721 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.090 -11.127 -5.496 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.833 -12.699 -6.921 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.831 -12.345 -4.993 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.260 -13.308 -5.828 1.00 0.00 N ATOM 0 H HIS A 5 2.507 -9.994 -7.350 1.00 0.00 H new ATOM 0 HA HIS A 5 4.540 -8.978 -9.250 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.044 -10.645 -8.237 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.554 -9.424 -7.080 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.869 -10.226 -5.073 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.281 -13.191 -7.772 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.344 -12.527 -4.046 1.00 0.00 H new ATOM 92 N ALA A 6 4.335 -11.055 -10.719 1.00 0.00 N ATOM 93 CA ALA A 6 4.068 -12.120 -11.673 1.00 0.00 C ATOM 94 C ALA A 6 4.486 -13.465 -11.078 1.00 0.00 C ATOM 95 O ALA A 6 5.394 -13.541 -10.248 1.00 0.00 O ATOM 96 CB ALA A 6 4.813 -11.856 -12.990 1.00 0.00 C ATOM 0 H ALA A 6 5.083 -10.425 -11.010 1.00 0.00 H new ATOM 0 HA ALA A 6 2.999 -12.148 -11.886 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.604 -12.661 -13.694 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.480 -10.908 -13.413 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.885 -11.811 -12.799 1.00 0.00 H new ATOM 102 N HIS A 7 3.836 -14.530 -11.540 1.00 0.00 N ATOM 103 CA HIS A 7 4.209 -15.905 -11.221 1.00 0.00 C ATOM 104 C HIS A 7 5.417 -16.378 -12.061 1.00 0.00 C ATOM 105 O HIS A 7 6.417 -16.771 -11.448 1.00 0.00 O ATOM 106 CB HIS A 7 2.984 -16.838 -11.324 1.00 0.00 C ATOM 107 CG HIS A 7 3.326 -18.308 -11.413 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.087 -19.042 -10.527 1.00 0.00 N ATOM 109 CD2 HIS A 7 2.969 -19.155 -12.431 1.00 0.00 C ATOM 110 CE1 HIS A 7 4.187 -20.295 -11.007 1.00 0.00 C ATOM 111 NE2 HIS A 7 3.518 -20.417 -12.170 1.00 0.00 N ATOM 0 H HIS A 7 3.025 -14.461 -12.155 1.00 0.00 H new ATOM 0 HA HIS A 7 4.544 -15.944 -10.184 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.346 -16.678 -10.455 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.402 -16.559 -12.202 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.367 -18.893 -13.288 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.730 -21.095 -10.525 1.00 0.00 H new ATOM 0 HE2 HIS A 7 3.429 -21.256 -12.743 1.00 0.00 H new ATOM 119 N PRO A 8 5.376 -16.381 -13.414 1.00 0.00 N ATOM 120 CA PRO A 8 6.442 -16.976 -14.218 1.00 0.00 C ATOM 121 C PRO A 8 7.691 -16.087 -14.302 1.00 0.00 C ATOM 122 O PRO A 8 8.804 -16.613 -14.346 1.00 0.00 O ATOM 123 CB PRO A 8 5.827 -17.233 -15.596 1.00 0.00 C ATOM 124 CG PRO A 8 4.795 -16.121 -15.707 1.00 0.00 C ATOM 125 CD PRO A 8 4.265 -16.006 -14.281 1.00 0.00 C ATOM 0 HA PRO A 8 6.800 -17.899 -13.761 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.572 -17.177 -16.390 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.369 -18.220 -15.658 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.242 -15.187 -16.049 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.004 -16.373 -16.413 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.929 -14.991 -14.069 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.410 -16.664 -14.127 1.00 0.00 H new ATOM 133 N LYS A 9 7.533 -14.757 -14.317 1.00 0.00 N ATOM 134 CA LYS A 9 8.613 -13.790 -14.304 1.00 0.00 C ATOM 135 C LYS A 9 8.808 -13.223 -12.885 1.00 0.00 C ATOM 136 O LYS A 9 7.919 -13.353 -12.040 1.00 0.00 O ATOM 137 CB LYS A 9 8.239 -12.658 -15.274 1.00 0.00 C ATOM 138 CG LYS A 9 8.934 -12.737 -16.644 1.00 0.00 C ATOM 139 CD LYS A 9 9.175 -11.326 -17.200 1.00 0.00 C ATOM 140 CE LYS A 9 9.642 -11.323 -18.663 1.00 0.00 C ATOM 141 NZ LYS A 9 8.518 -11.472 -19.621 1.00 0.00 N ATOM 0 H LYS A 9 6.612 -14.320 -14.339 1.00 0.00 H new ATOM 0 HA LYS A 9 9.546 -14.264 -14.608 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.160 -12.669 -15.427 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.485 -11.703 -14.810 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.883 -13.265 -16.548 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.320 -13.309 -17.339 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.254 -10.748 -17.118 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.922 -10.823 -16.586 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.170 -10.392 -18.870 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.354 -12.134 -18.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.887 -11.464 -20.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.028 -12.372 -19.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.850 -10.684 -19.498 1.00 0.00 H new HETATM 155 N HYP A 10 9.935 -12.543 -12.622 1.00 0.00 N HETATM 156 CA HYP A 10 10.139 -11.776 -11.405 1.00 0.00 C HETATM 157 C HYP A 10 9.365 -10.451 -11.468 1.00 0.00 C HETATM 158 O HYP A 10 8.776 -10.103 -12.493 1.00 0.00 O HETATM 159 CB HYP A 10 11.653 -11.569 -11.314 1.00 0.00 C HETATM 160 CG HYP A 10 12.106 -11.571 -12.770 1.00 0.00 C HETATM 161 CD HYP A 10 11.045 -12.357 -13.537 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.396 -12.124 -12.931 1.00 0.00 O HETATM 0 HD23 HYP A 10 11.438 -13.317 -13.871 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.728 -11.815 -14.428 1.00 0.00 H new HETATM 0 HG HYP A 10 12.195 -10.554 -13.151 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.644 -12.106 -13.879 1.00 0.00 H new HETATM 0 HB3 HYP A 10 11.900 -10.630 -10.819 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.133 -12.365 -10.744 1.00 0.00 H new HETATM 0 HA HYP A 10 9.765 -12.286 -10.517 1.00 0.00 H new ATOM 170 N ASN A 11 9.411 -9.705 -10.362 1.00 0.00 N ATOM 171 CA ASN A 11 8.699 -8.446 -10.133 1.00 0.00 C ATOM 172 C ASN A 11 9.035 -7.397 -11.201 1.00 0.00 C ATOM 173 O ASN A 11 8.281 -7.175 -12.151 1.00 0.00 O ATOM 174 CB ASN A 11 9.054 -7.937 -8.725 1.00 0.00 C ATOM 175 CG ASN A 11 8.386 -6.593 -8.419 1.00 0.00 C ATOM 176 OD1 ASN A 11 9.038 -5.552 -8.417 1.00 0.00 O ATOM 177 ND2 ASN A 11 7.081 -6.582 -8.171 1.00 0.00 N ATOM 0 H ASN A 11 9.977 -9.978 -9.558 1.00 0.00 H new ATOM 0 HA ASN A 11 7.626 -8.623 -10.205 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.744 -8.674 -7.984 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.136 -7.833 -8.638 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.606 -5.701 -7.975 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.553 -7.455 -8.176 1.00 0.00 H new ATOM 184 N SER A 12 10.207 -6.782 -11.069 1.00 0.00 N ATOM 185 CA SER A 12 10.731 -5.769 -11.967 1.00 0.00 C ATOM 186 C SER A 12 10.874 -6.317 -13.391 1.00 0.00 C ATOM 187 O SER A 12 10.894 -5.541 -14.348 1.00 0.00 O ATOM 188 CB SER A 12 12.080 -5.295 -11.401 1.00 0.00 C ATOM 189 OG SER A 12 12.802 -6.365 -10.783 1.00 0.00 O ATOM 0 H SER A 12 10.842 -6.989 -10.298 1.00 0.00 H new ATOM 0 HA SER A 12 10.043 -4.926 -12.032 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.681 -4.867 -12.203 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.910 -4.502 -10.672 1.00 0.00 H new ATOM 0 HG SER A 12 13.654 -6.027 -10.437 1.00 0.00 H new HETATM 195 N DPN A 13 10.926 -7.652 -13.515 1.00 0.00 N HETATM 196 CA DPN A 13 10.961 -8.443 -14.734 1.00 0.00 C HETATM 197 C DPN A 13 9.942 -7.998 -15.801 1.00 0.00 C HETATM 198 O DPN A 13 10.149 -8.226 -16.996 1.00 0.00 O HETATM 199 CB DPN A 13 12.407 -8.592 -15.237 1.00 0.00 C HETATM 200 CG DPN A 13 13.248 -7.331 -15.320 1.00 0.00 C HETATM 201 CD1 DPN A 13 13.392 -6.651 -16.543 1.00 0.00 C HETATM 202 CD2 DPN A 13 13.899 -6.841 -14.167 1.00 0.00 C HETATM 203 CE1 DPN A 13 14.180 -5.490 -16.619 1.00 0.00 C HETATM 204 CE2 DPN A 13 14.687 -5.678 -14.244 1.00 0.00 C HETATM 205 CZ DPN A 13 14.827 -5.001 -15.470 1.00 0.00 C HETATM 0 HZ DPN A 13 15.436 -4.099 -15.529 1.00 0.00 H new HETATM 0 HE2 DPN A 13 15.190 -5.301 -13.353 1.00 0.00 H new HETATM 0 HE1 DPN A 13 14.290 -4.968 -17.569 1.00 0.00 H new HETATM 0 HD2 DPN A 13 13.791 -7.364 -13.217 1.00 0.00 H new HETATM 0 HD1 DPN A 13 12.890 -7.026 -17.435 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.920 -9.298 -14.584 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.374 -9.042 -16.229 1.00 0.00 H new HETATM 0 HA DPN A 13 10.614 -9.446 -14.488 1.00 0.00 H new ATOM 215 N TRP A 14 8.830 -7.378 -15.387 1.00 0.00 N ATOM 216 CA TRP A 14 7.845 -6.817 -16.314 1.00 0.00 C ATOM 217 C TRP A 14 8.414 -5.724 -17.239 1.00 0.00 C ATOM 218 O TRP A 14 7.808 -5.449 -18.280 1.00 0.00 O ATOM 219 CB TRP A 14 6.674 -6.237 -15.509 1.00 0.00 C ATOM 220 CG TRP A 14 5.538 -7.163 -15.214 1.00 0.00 C ATOM 221 CD1 TRP A 14 4.829 -7.888 -16.109 1.00 0.00 C ATOM 222 CD2 TRP A 14 4.898 -7.395 -13.931 1.00 0.00 C ATOM 223 NE1 TRP A 14 3.801 -8.550 -15.464 1.00 0.00 N ATOM 224 CE2 TRP A 14 3.780 -8.259 -14.115 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.146 -6.922 -12.632 1.00 0.00 C ATOM 226 CZ2 TRP A 14 2.939 -8.625 -13.051 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.338 -7.308 -11.558 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.223 -8.143 -11.761 1.00 0.00 C ATOM 0 H TRP A 14 8.590 -7.252 -14.404 1.00 0.00 H new ATOM 0 HA TRP A 14 7.522 -7.633 -16.960 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.064 -5.864 -14.562 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.280 -5.378 -16.052 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.035 -7.942 -17.168 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.141 -9.175 -15.927 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.974 -6.250 -12.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.087 -9.267 -13.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.572 -6.962 -10.562 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.588 -8.412 -10.930 1.00 0.00 H new ATOM 239 N THR A 15 9.513 -5.065 -16.862 1.00 0.00 N ATOM 240 CA THR A 15 10.032 -3.896 -17.570 1.00 0.00 C ATOM 241 C THR A 15 10.631 -4.325 -18.923 1.00 0.00 C ATOM 242 O THR A 15 10.401 -3.616 -19.931 1.00 0.00 O ATOM 243 CB THR A 15 11.028 -3.124 -16.680 1.00 0.00 C ATOM 244 OG1 THR A 15 10.542 -3.004 -15.350 1.00 0.00 O ATOM 245 CG2 THR A 15 11.266 -1.702 -17.207 1.00 0.00 C ATOM 246 OXT THR A 15 11.305 -5.379 -18.994 1.00 0.00 O ATOM 0 H THR A 15 10.070 -5.331 -16.050 1.00 0.00 H new ATOM 0 HA THR A 15 9.219 -3.204 -17.789 1.00 0.00 H new ATOM 0 HB THR A 15 11.957 -3.694 -16.698 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.665 -3.854 -14.879 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.972 -1.186 -16.557 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.672 -1.752 -18.217 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.322 -1.157 -17.222 1.00 0.00 H new TER 254 THR A 15