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 Set 1.1: A 11 ASN : amide:sc= 0 X(o=0.014,f=0.014) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 1 ASP N :NH3+ 153:sc= 0.0882 (180deg=0.00922) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0454 X(o=-0.045,f=-0.052) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.59) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.628 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.537 1.275 -3.024 1.00 0.00 N ATOM 2 CA ASP A 1 -0.101 0.220 -3.844 1.00 0.00 C ATOM 3 C ASP A 1 0.736 -1.050 -3.771 1.00 0.00 C ATOM 4 O ASP A 1 1.847 -1.095 -4.310 1.00 0.00 O ATOM 5 CB ASP A 1 -0.294 0.658 -5.305 1.00 0.00 C ATOM 6 CG ASP A 1 -1.337 1.773 -5.395 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.995 2.931 -5.059 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.503 1.493 -5.761 1.00 0.00 O ATOM 0 H1 ASP A 1 0.280 2.210 -3.400 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.210 1.195 -2.040 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.570 1.162 -3.055 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.095 0.030 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.654 1.005 -5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.610 -0.193 -5.908 1.00 0.00 H new ATOM 15 N TRP A 2 0.233 -2.090 -3.097 1.00 0.00 N ATOM 16 CA TRP A 2 0.912 -3.380 -3.003 1.00 0.00 C ATOM 17 C TRP A 2 0.559 -4.200 -4.248 1.00 0.00 C ATOM 18 O TRP A 2 -0.380 -5.002 -4.234 1.00 0.00 O ATOM 19 CB TRP A 2 0.546 -4.082 -1.684 1.00 0.00 C ATOM 20 CG TRP A 2 1.342 -5.322 -1.396 1.00 0.00 C ATOM 21 CD1 TRP A 2 2.638 -5.341 -1.012 1.00 0.00 C ATOM 22 CD2 TRP A 2 0.933 -6.725 -1.473 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.059 -6.643 -0.845 1.00 0.00 N ATOM 24 CE2 TRP A 2 2.049 -7.542 -1.116 1.00 0.00 C ATOM 25 CE3 TRP A 2 -0.265 -7.394 -1.807 1.00 0.00 C ATOM 26 CZ2 TRP A 2 1.978 -8.944 -1.089 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -0.349 -8.800 -1.784 1.00 0.00 C ATOM 28 CH2 TRP A 2 0.768 -9.575 -1.425 1.00 0.00 C ATOM 0 H TRP A 2 -0.658 -2.057 -2.602 1.00 0.00 H new ATOM 0 HA TRP A 2 1.994 -3.254 -2.980 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.683 -3.379 -0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.512 -4.342 -1.707 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.252 -4.466 -0.859 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.001 -6.908 -0.557 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.134 -6.816 -2.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.842 -9.530 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.278 -9.286 -2.044 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.696 -10.652 -1.408 1.00 0.00 H new ATOM 39 N GLU A 3 1.277 -3.953 -5.346 1.00 0.00 N ATOM 40 CA GLU A 3 1.114 -4.692 -6.588 1.00 0.00 C ATOM 41 C GLU A 3 1.813 -6.045 -6.410 1.00 0.00 C ATOM 42 O GLU A 3 3.020 -6.095 -6.150 1.00 0.00 O ATOM 43 CB GLU A 3 1.690 -3.877 -7.760 1.00 0.00 C ATOM 44 CG GLU A 3 1.340 -4.462 -9.136 1.00 0.00 C ATOM 45 CD GLU A 3 -0.155 -4.312 -9.466 1.00 0.00 C ATOM 46 OE1 GLU A 3 -0.566 -3.232 -9.955 1.00 0.00 O ATOM 47 OE2 GLU A 3 -0.930 -5.274 -9.251 1.00 0.00 O ATOM 0 H GLU A 3 1.992 -3.227 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 3 0.063 -4.865 -6.821 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.316 -2.855 -7.701 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.774 -3.826 -7.660 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.932 -3.962 -9.903 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.612 -5.517 -9.161 1.00 0.00 H new ATOM 54 N TYR A 4 1.059 -7.140 -6.515 1.00 0.00 N ATOM 55 CA TYR A 4 1.584 -8.490 -6.367 1.00 0.00 C ATOM 56 C TYR A 4 2.430 -8.875 -7.582 1.00 0.00 C ATOM 57 O TYR A 4 2.105 -8.533 -8.723 1.00 0.00 O ATOM 58 CB TYR A 4 0.422 -9.462 -6.163 1.00 0.00 C ATOM 59 CG TYR A 4 0.824 -10.906 -5.926 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.574 -11.255 -4.785 1.00 0.00 C ATOM 61 CD2 TYR A 4 0.441 -11.906 -6.841 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.955 -12.591 -4.567 1.00 0.00 C ATOM 63 CE2 TYR A 4 0.822 -13.244 -6.633 1.00 0.00 C ATOM 64 CZ TYR A 4 1.588 -13.592 -5.497 1.00 0.00 C ATOM 65 OH TYR A 4 1.959 -14.891 -5.305 1.00 0.00 O ATOM 0 H TYR A 4 0.058 -7.110 -6.707 1.00 0.00 H new ATOM 0 HA TYR A 4 2.234 -8.535 -5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.171 -9.122 -5.314 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.224 -9.420 -7.040 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.858 -10.493 -4.075 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.149 -11.644 -7.707 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.528 -12.853 -3.690 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.529 -14.005 -7.341 1.00 0.00 H new ATOM 0 HH TYR A 4 1.619 -15.441 -6.042 1.00 0.00 H new ATOM 75 N HIS A 5 3.516 -9.603 -7.327 1.00 0.00 N ATOM 76 CA HIS A 5 4.439 -10.074 -8.356 1.00 0.00 C ATOM 77 C HIS A 5 3.768 -11.121 -9.253 1.00 0.00 C ATOM 78 O HIS A 5 2.929 -11.902 -8.795 1.00 0.00 O ATOM 79 CB HIS A 5 5.744 -10.587 -7.729 1.00 0.00 C ATOM 80 CG HIS A 5 5.574 -11.780 -6.820 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.427 -11.711 -5.431 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.553 -13.090 -7.204 1.00 0.00 C ATOM 83 CE1 HIS A 5 5.317 -12.986 -5.019 1.00 0.00 C ATOM 84 NE2 HIS A 5 5.382 -13.834 -6.061 1.00 0.00 N ATOM 0 H HIS A 5 3.783 -9.886 -6.384 1.00 0.00 H new ATOM 0 HA HIS A 5 4.706 -9.233 -8.996 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.437 -10.850 -8.528 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.203 -9.777 -7.163 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.652 -13.468 -8.211 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.193 -13.289 -3.990 1.00 0.00 H new ATOM 0 HE2 HIS A 5 5.316 -14.851 -6.012 1.00 0.00 H new ATOM 92 N ALA A 6 4.138 -11.139 -10.536 1.00 0.00 N ATOM 93 CA ALA A 6 3.647 -12.121 -11.489 1.00 0.00 C ATOM 94 C ALA A 6 4.336 -13.464 -11.236 1.00 0.00 C ATOM 95 O ALA A 6 5.451 -13.520 -10.713 1.00 0.00 O ATOM 96 CB ALA A 6 3.884 -11.627 -12.922 1.00 0.00 C ATOM 0 H ALA A 6 4.790 -10.466 -10.939 1.00 0.00 H new ATOM 0 HA ALA A 6 2.573 -12.258 -11.360 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.513 -12.369 -13.629 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.356 -10.685 -13.074 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.951 -11.475 -13.083 1.00 0.00 H new ATOM 102 N HIS A 7 3.673 -14.547 -11.632 1.00 0.00 N ATOM 103 CA HIS A 7 4.224 -15.900 -11.565 1.00 0.00 C ATOM 104 C HIS A 7 5.283 -16.140 -12.664 1.00 0.00 C ATOM 105 O HIS A 7 6.419 -16.464 -12.299 1.00 0.00 O ATOM 106 CB HIS A 7 3.091 -16.947 -11.556 1.00 0.00 C ATOM 107 CG HIS A 7 3.534 -18.354 -11.891 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.513 -19.093 -11.258 1.00 0.00 N ATOM 109 CD2 HIS A 7 3.049 -19.126 -12.915 1.00 0.00 C ATOM 110 CE1 HIS A 7 4.615 -20.273 -11.894 1.00 0.00 C ATOM 111 NE2 HIS A 7 3.739 -20.345 -12.915 1.00 0.00 N ATOM 0 H HIS A 7 2.727 -14.511 -12.013 1.00 0.00 H new ATOM 0 HA HIS A 7 4.758 -16.014 -10.622 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.625 -16.951 -10.570 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.325 -16.641 -12.269 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.268 -18.842 -13.605 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.306 -21.057 -11.623 1.00 0.00 H new ATOM 0 HE2 HIS A 7 3.606 -21.127 -13.556 1.00 0.00 H new ATOM 119 N PRO A 8 4.977 -16.012 -13.976 1.00 0.00 N ATOM 120 CA PRO A 8 5.925 -16.369 -15.030 1.00 0.00 C ATOM 121 C PRO A 8 7.028 -15.317 -15.218 1.00 0.00 C ATOM 122 O PRO A 8 8.164 -15.679 -15.525 1.00 0.00 O ATOM 123 CB PRO A 8 5.083 -16.549 -16.296 1.00 0.00 C ATOM 124 CG PRO A 8 3.933 -15.578 -16.071 1.00 0.00 C ATOM 125 CD PRO A 8 3.683 -15.692 -14.570 1.00 0.00 C ATOM 0 HA PRO A 8 6.464 -17.281 -14.774 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.648 -16.307 -17.196 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.732 -17.575 -16.407 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.199 -14.562 -16.361 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.052 -15.854 -16.650 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.287 -14.760 -14.167 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.950 -16.469 -14.353 1.00 0.00 H new ATOM 133 N LYS A 9 6.715 -14.027 -15.039 1.00 0.00 N ATOM 134 CA LYS A 9 7.661 -12.925 -15.179 1.00 0.00 C ATOM 135 C LYS A 9 8.195 -12.531 -13.791 1.00 0.00 C ATOM 136 O LYS A 9 7.397 -12.396 -12.860 1.00 0.00 O ATOM 137 CB LYS A 9 6.938 -11.771 -15.885 1.00 0.00 C ATOM 138 CG LYS A 9 7.843 -10.574 -16.214 1.00 0.00 C ATOM 139 CD LYS A 9 7.102 -9.394 -16.864 1.00 0.00 C ATOM 140 CE LYS A 9 6.583 -9.664 -18.287 1.00 0.00 C ATOM 141 NZ LYS A 9 5.223 -10.259 -18.323 1.00 0.00 N ATOM 0 H LYS A 9 5.776 -13.720 -14.788 1.00 0.00 H new ATOM 0 HA LYS A 9 8.525 -13.208 -15.780 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.496 -12.144 -16.809 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.117 -11.430 -15.254 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.321 -10.230 -15.297 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.637 -10.905 -16.883 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.258 -9.119 -16.231 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.772 -8.534 -16.893 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.575 -8.728 -18.845 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.276 -10.333 -18.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.187 -10.999 -19.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.002 -10.676 -17.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.526 -9.520 -18.545 1.00 0.00 H new HETATM 155 N HYP A 10 9.513 -12.336 -13.624 1.00 0.00 N HETATM 156 CA HYP A 10 10.099 -11.966 -12.344 1.00 0.00 C HETATM 157 C HYP A 10 9.824 -10.493 -12.018 1.00 0.00 C HETATM 158 O HYP A 10 9.296 -9.751 -12.847 1.00 0.00 O HETATM 159 CB HYP A 10 11.593 -12.278 -12.478 1.00 0.00 C HETATM 160 CG HYP A 10 11.863 -12.122 -13.969 1.00 0.00 C HETATM 161 CD HYP A 10 10.533 -12.441 -14.650 1.00 0.00 C HETATM 162 OD1 HYP A 10 12.887 -12.983 -14.420 1.00 0.00 O HETATM 0 HD23 HYP A 10 10.548 -13.442 -15.082 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.337 -11.745 -15.465 1.00 0.00 H new HETATM 0 HG HYP A 10 12.215 -11.117 -14.202 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.026 -12.851 -15.381 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.200 -11.592 -11.887 1.00 0.00 H new HETATM 0 HB2 HYP A 10 11.824 -13.286 -12.133 1.00 0.00 H new HETATM 0 HA HYP A 10 9.665 -12.521 -11.512 1.00 0.00 H new ATOM 170 N ASN A 11 10.220 -10.078 -10.812 1.00 0.00 N ATOM 171 CA ASN A 11 9.954 -8.761 -10.233 1.00 0.00 C ATOM 172 C ASN A 11 10.458 -7.633 -11.137 1.00 0.00 C ATOM 173 O ASN A 11 9.684 -6.995 -11.851 1.00 0.00 O ATOM 174 CB ASN A 11 10.596 -8.683 -8.841 1.00 0.00 C ATOM 175 CG ASN A 11 10.330 -7.326 -8.182 1.00 0.00 C ATOM 176 OD1 ASN A 11 11.218 -6.484 -8.086 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.104 -7.082 -7.732 1.00 0.00 N ATOM 0 H ASN A 11 10.758 -10.678 -10.186 1.00 0.00 H new ATOM 0 HA ASN A 11 8.876 -8.630 -10.141 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.201 -9.480 -8.211 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.671 -8.845 -8.924 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.889 -6.184 -7.299 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.378 -7.793 -7.820 1.00 0.00 H new ATOM 184 N SER A 12 11.772 -7.422 -11.157 1.00 0.00 N ATOM 185 CA SER A 12 12.419 -6.411 -11.983 1.00 0.00 C ATOM 186 C SER A 12 12.150 -6.665 -13.475 1.00 0.00 C ATOM 187 O SER A 12 12.224 -5.737 -14.284 1.00 0.00 O ATOM 188 CB SER A 12 13.923 -6.419 -11.674 1.00 0.00 C ATOM 189 OG SER A 12 14.162 -6.525 -10.273 1.00 0.00 O ATOM 0 H SER A 12 12.427 -7.959 -10.589 1.00 0.00 H new ATOM 0 HA SER A 12 12.009 -5.428 -11.753 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.398 -7.253 -12.191 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.380 -5.506 -12.055 1.00 0.00 H new ATOM 0 HG SER A 12 15.128 -6.530 -10.105 1.00 0.00 H new HETATM 195 N DPN A 13 11.795 -7.918 -13.811 1.00 0.00 N HETATM 196 CA DPN A 13 11.391 -8.426 -15.115 1.00 0.00 C HETATM 197 C DPN A 13 10.367 -7.533 -15.841 1.00 0.00 C HETATM 198 O DPN A 13 10.301 -7.533 -17.072 1.00 0.00 O HETATM 199 CB DPN A 13 12.629 -8.821 -15.938 1.00 0.00 C HETATM 200 CG DPN A 13 13.829 -7.892 -15.890 1.00 0.00 C HETATM 201 CD1 DPN A 13 14.745 -7.982 -14.820 1.00 0.00 C HETATM 202 CD2 DPN A 13 14.036 -6.944 -16.909 1.00 0.00 C HETATM 203 CE1 DPN A 13 15.858 -7.124 -14.772 1.00 0.00 C HETATM 204 CE2 DPN A 13 15.151 -6.089 -16.860 1.00 0.00 C HETATM 205 CZ DPN A 13 16.062 -6.177 -15.792 1.00 0.00 C HETATM 0 HZ DPN A 13 16.925 -5.512 -15.755 1.00 0.00 H new HETATM 0 HE2 DPN A 13 15.310 -5.356 -17.651 1.00 0.00 H new HETATM 0 HE1 DPN A 13 16.563 -7.193 -13.944 1.00 0.00 H new HETATM 0 HD2 DPN A 13 13.331 -6.872 -17.737 1.00 0.00 H new HETATM 0 HD1 DPN A 13 14.590 -8.717 -14.030 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.954 -9.807 -15.605 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.323 -8.921 -16.979 1.00 0.00 H new HETATM 0 HA DPN A 13 10.821 -9.343 -14.963 1.00 0.00 H new ATOM 215 N TRP A 14 9.558 -6.769 -15.095 1.00 0.00 N ATOM 216 CA TRP A 14 8.616 -5.801 -15.656 1.00 0.00 C ATOM 217 C TRP A 14 9.279 -4.685 -16.491 1.00 0.00 C ATOM 218 O TRP A 14 8.555 -3.963 -17.183 1.00 0.00 O ATOM 219 CB TRP A 14 7.795 -5.185 -14.515 1.00 0.00 C ATOM 220 CG TRP A 14 6.563 -5.925 -14.098 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.555 -6.343 -14.898 1.00 0.00 C ATOM 222 CD2 TRP A 14 6.142 -6.245 -12.745 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.549 -6.900 -14.131 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.845 -6.836 -12.784 1.00 0.00 C ATOM 225 CE3 TRP A 14 6.727 -6.051 -11.482 1.00 0.00 C ATOM 226 CZ2 TRP A 14 4.150 -7.182 -11.614 1.00 0.00 C ATOM 227 CZ3 TRP A 14 6.066 -6.436 -10.310 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.764 -6.963 -10.368 1.00 0.00 C ATOM 0 H TRP A 14 9.542 -6.809 -14.076 1.00 0.00 H new ATOM 0 HA TRP A 14 7.978 -6.349 -16.350 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.443 -5.086 -13.644 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.503 -4.178 -14.811 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.539 -6.255 -15.974 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.695 -7.307 -14.512 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.704 -5.597 -11.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.160 -7.609 -11.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.559 -6.328 -9.355 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.236 -7.200 -9.456 1.00 0.00 H new ATOM 239 N THR A 15 10.603 -4.507 -16.417 1.00 0.00 N ATOM 240 CA THR A 15 11.325 -3.461 -17.135 1.00 0.00 C ATOM 241 C THR A 15 11.599 -3.948 -18.570 1.00 0.00 C ATOM 242 O THR A 15 10.694 -3.820 -19.426 1.00 0.00 O ATOM 243 CB THR A 15 12.584 -3.054 -16.338 1.00 0.00 C ATOM 244 OG1 THR A 15 12.283 -2.904 -14.956 1.00 0.00 O ATOM 245 CG2 THR A 15 13.154 -1.722 -16.840 1.00 0.00 C ATOM 246 OXT THR A 15 12.695 -4.480 -18.856 1.00 0.00 O ATOM 0 H THR A 15 11.209 -5.097 -15.846 1.00 0.00 H new ATOM 0 HA THR A 15 10.734 -2.549 -17.225 1.00 0.00 H new ATOM 0 HB THR A 15 13.316 -3.849 -16.481 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.218 -3.788 -14.538 1.00 0.00 H new ATOM 0 HG21 THR A 15 14.039 -1.463 -16.259 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.425 -1.815 -17.892 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.404 -0.939 -16.726 1.00 0.00 H new TER 254 THR A 15