USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 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+ 164:sc= 0.316 (180deg=0.227) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0702 X(o=-0.07,f=0) 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=-0.43) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0881 USER MOD Single : A 15 THR OG1 : rot 76:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.207 0.219 -0.414 1.00 0.00 N ATOM 2 CA ASP A 1 1.517 -0.238 -1.640 1.00 0.00 C ATOM 3 C ASP A 1 1.620 -1.751 -1.753 1.00 0.00 C ATOM 4 O ASP A 1 2.727 -2.298 -1.760 1.00 0.00 O ATOM 5 CB ASP A 1 2.086 0.428 -2.905 1.00 0.00 C ATOM 6 CG ASP A 1 1.690 1.905 -2.972 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.901 2.625 -1.966 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.166 2.351 -4.021 1.00 0.00 O ATOM 0 H1 ASP A 1 2.374 1.244 -0.471 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.616 0.010 0.416 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.118 -0.275 -0.323 1.00 0.00 H new ATOM 0 HA ASP A 1 0.470 0.055 -1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.172 0.338 -2.910 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.719 -0.091 -3.790 1.00 0.00 H new ATOM 15 N TRP A 2 0.482 -2.446 -1.867 1.00 0.00 N ATOM 16 CA TRP A 2 0.449 -3.886 -2.110 1.00 0.00 C ATOM 17 C TRP A 2 0.601 -4.113 -3.619 1.00 0.00 C ATOM 18 O TRP A 2 -0.376 -4.377 -4.324 1.00 0.00 O ATOM 19 CB TRP A 2 -0.825 -4.508 -1.506 1.00 0.00 C ATOM 20 CG TRP A 2 -0.759 -5.995 -1.302 1.00 0.00 C ATOM 21 CD1 TRP A 2 -0.235 -6.597 -0.211 1.00 0.00 C ATOM 22 CD2 TRP A 2 -1.196 -7.085 -2.180 1.00 0.00 C ATOM 23 NE1 TRP A 2 -0.310 -7.967 -0.346 1.00 0.00 N ATOM 24 CE2 TRP A 2 -0.885 -8.328 -1.545 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.820 -7.161 -3.445 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -1.168 -9.569 -2.137 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -2.103 -8.400 -4.052 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.778 -9.603 -3.402 1.00 0.00 C ATOM 0 H TRP A 2 -0.442 -2.021 -1.793 1.00 0.00 H new ATOM 0 HA TRP A 2 1.274 -4.394 -1.612 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.026 -4.031 -0.547 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.669 -4.281 -2.158 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.181 -6.081 0.641 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.019 -8.631 0.355 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.086 -6.249 -3.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.920 -10.487 -1.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.573 -8.426 -5.024 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.996 -10.550 -3.873 1.00 0.00 H new ATOM 39 N GLU A 3 1.819 -3.931 -4.131 1.00 0.00 N ATOM 40 CA GLU A 3 2.137 -4.192 -5.526 1.00 0.00 C ATOM 41 C GLU A 3 2.291 -5.708 -5.679 1.00 0.00 C ATOM 42 O GLU A 3 3.120 -6.329 -5.007 1.00 0.00 O ATOM 43 CB GLU A 3 3.393 -3.408 -5.939 1.00 0.00 C ATOM 44 CG GLU A 3 3.699 -3.563 -7.435 1.00 0.00 C ATOM 45 CD GLU A 3 4.837 -2.628 -7.874 1.00 0.00 C ATOM 46 OE1 GLU A 3 6.026 -2.967 -7.660 1.00 0.00 O ATOM 47 OE2 GLU A 3 4.552 -1.549 -8.447 1.00 0.00 O ATOM 0 H GLU A 3 2.612 -3.597 -3.584 1.00 0.00 H new ATOM 0 HA GLU A 3 1.346 -3.852 -6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.256 -2.353 -5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.246 -3.756 -5.356 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.973 -4.597 -7.647 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.803 -3.345 -8.016 1.00 0.00 H new ATOM 54 N TYR A 4 1.466 -6.307 -6.538 1.00 0.00 N ATOM 55 CA TYR A 4 1.491 -7.735 -6.823 1.00 0.00 C ATOM 56 C TYR A 4 2.755 -8.106 -7.608 1.00 0.00 C ATOM 57 O TYR A 4 3.275 -7.300 -8.385 1.00 0.00 O ATOM 58 CB TYR A 4 0.217 -8.106 -7.588 1.00 0.00 C ATOM 59 CG TYR A 4 0.053 -9.584 -7.894 1.00 0.00 C ATOM 60 CD1 TYR A 4 -0.094 -10.509 -6.841 1.00 0.00 C ATOM 61 CD2 TYR A 4 0.031 -10.034 -9.229 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.261 -11.878 -7.118 1.00 0.00 C ATOM 63 CE2 TYR A 4 -0.142 -11.400 -9.516 1.00 0.00 C ATOM 64 CZ TYR A 4 -0.286 -12.331 -8.459 1.00 0.00 C ATOM 65 OH TYR A 4 -0.456 -13.659 -8.722 1.00 0.00 O ATOM 0 H TYR A 4 0.751 -5.802 -7.062 1.00 0.00 H new ATOM 0 HA TYR A 4 1.519 -8.301 -5.892 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.645 -7.774 -7.009 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.203 -7.553 -8.527 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.078 -10.165 -5.817 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.148 -9.326 -10.036 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.370 -12.584 -6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.165 -11.738 -10.541 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.451 -13.804 -9.691 1.00 0.00 H new ATOM 75 N HIS A 5 3.230 -9.338 -7.422 1.00 0.00 N ATOM 76 CA HIS A 5 4.342 -9.934 -8.154 1.00 0.00 C ATOM 77 C HIS A 5 3.813 -11.110 -8.981 1.00 0.00 C ATOM 78 O HIS A 5 2.945 -11.855 -8.517 1.00 0.00 O ATOM 79 CB HIS A 5 5.439 -10.392 -7.180 1.00 0.00 C ATOM 80 CG HIS A 5 5.019 -11.490 -6.232 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.262 -12.856 -6.414 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.333 -11.312 -5.065 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.703 -13.463 -5.353 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.140 -12.564 -4.527 1.00 0.00 N ATOM 0 H HIS A 5 2.833 -9.972 -6.728 1.00 0.00 H new ATOM 0 HA HIS A 5 4.784 -9.196 -8.823 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.298 -10.736 -7.756 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.770 -9.533 -6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.006 -10.372 -4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.706 -14.530 -5.186 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.655 -12.773 -3.654 1.00 0.00 H new ATOM 92 N ALA A 6 4.323 -11.275 -10.204 1.00 0.00 N ATOM 93 CA ALA A 6 3.993 -12.412 -11.050 1.00 0.00 C ATOM 94 C ALA A 6 4.821 -13.623 -10.616 1.00 0.00 C ATOM 95 O ALA A 6 5.900 -13.484 -10.035 1.00 0.00 O ATOM 96 CB ALA A 6 4.234 -12.067 -12.526 1.00 0.00 C ATOM 0 H ALA A 6 4.977 -10.619 -10.631 1.00 0.00 H new ATOM 0 HA ALA A 6 2.937 -12.657 -10.940 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.983 -12.927 -13.146 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.608 -11.221 -12.809 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.283 -11.808 -12.673 1.00 0.00 H new ATOM 102 N HIS A 7 4.315 -14.814 -10.929 1.00 0.00 N ATOM 103 CA HIS A 7 5.010 -16.076 -10.692 1.00 0.00 C ATOM 104 C HIS A 7 6.098 -16.336 -11.758 1.00 0.00 C ATOM 105 O HIS A 7 7.261 -16.471 -11.362 1.00 0.00 O ATOM 106 CB HIS A 7 3.995 -17.228 -10.542 1.00 0.00 C ATOM 107 CG HIS A 7 4.594 -18.609 -10.677 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.627 -19.144 -9.935 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.227 -19.558 -11.596 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.874 -20.380 -10.404 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.043 -20.683 -11.420 1.00 0.00 N ATOM 0 H HIS A 7 3.398 -14.930 -11.360 1.00 0.00 H new ATOM 0 HA HIS A 7 5.548 -16.013 -9.746 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.514 -17.148 -9.567 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.215 -17.109 -11.293 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.442 -19.456 -12.331 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.636 -21.041 -10.018 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.014 -21.553 -11.952 1.00 0.00 H new ATOM 119 N PRO A 8 5.789 -16.427 -13.074 1.00 0.00 N ATOM 120 CA PRO A 8 6.780 -16.820 -14.075 1.00 0.00 C ATOM 121 C PRO A 8 7.761 -15.687 -14.412 1.00 0.00 C ATOM 122 O PRO A 8 8.944 -15.951 -14.629 1.00 0.00 O ATOM 123 CB PRO A 8 5.974 -17.267 -15.298 1.00 0.00 C ATOM 124 CG PRO A 8 4.722 -16.407 -15.203 1.00 0.00 C ATOM 125 CD PRO A 8 4.474 -16.333 -13.699 1.00 0.00 C ATOM 0 HA PRO A 8 7.415 -17.623 -13.700 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.516 -17.092 -16.227 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.739 -18.331 -15.262 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.877 -15.419 -15.636 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.881 -16.858 -15.730 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.979 -15.400 -13.430 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.825 -17.145 -13.369 1.00 0.00 H new ATOM 133 N LYS A 9 7.289 -14.436 -14.456 1.00 0.00 N ATOM 134 CA LYS A 9 8.099 -13.258 -14.744 1.00 0.00 C ATOM 135 C LYS A 9 8.552 -12.613 -13.422 1.00 0.00 C ATOM 136 O LYS A 9 7.733 -12.478 -12.509 1.00 0.00 O ATOM 137 CB LYS A 9 7.251 -12.311 -15.603 1.00 0.00 C ATOM 138 CG LYS A 9 7.967 -11.019 -16.033 1.00 0.00 C ATOM 139 CD LYS A 9 7.060 -10.120 -16.887 1.00 0.00 C ATOM 140 CE LYS A 9 6.862 -10.618 -18.328 1.00 0.00 C ATOM 141 NZ LYS A 9 8.059 -10.403 -19.181 1.00 0.00 N ATOM 0 H LYS A 9 6.308 -14.215 -14.287 1.00 0.00 H new ATOM 0 HA LYS A 9 9.004 -13.512 -15.296 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.926 -12.845 -16.496 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.352 -12.044 -15.047 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.291 -10.472 -15.148 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.864 -11.272 -16.598 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.086 -10.041 -16.404 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.484 -9.116 -16.916 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.620 -11.681 -18.310 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.009 -10.104 -18.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.870 -10.757 -20.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.277 -9.387 -19.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.870 -10.914 -18.777 1.00 0.00 H new HETATM 155 N HYP A 10 9.824 -12.205 -13.291 1.00 0.00 N HETATM 156 CA HYP A 10 10.325 -11.553 -12.090 1.00 0.00 C HETATM 157 C HYP A 10 9.836 -10.101 -12.011 1.00 0.00 C HETATM 158 O HYP A 10 9.249 -9.577 -12.957 1.00 0.00 O HETATM 159 CB HYP A 10 11.850 -11.658 -12.173 1.00 0.00 C HETATM 160 CG HYP A 10 12.121 -11.705 -13.672 1.00 0.00 C HETATM 161 CD HYP A 10 10.869 -12.324 -14.291 1.00 0.00 C HETATM 162 OD1 HYP A 10 13.290 -12.433 -13.989 1.00 0.00 O HETATM 0 HD23 HYP A 10 11.040 -13.368 -14.554 1.00 0.00 H new HETATM 0 HD22 HYP A 10 10.591 -11.806 -15.209 1.00 0.00 H new HETATM 0 HG HYP A 10 12.312 -10.708 -14.069 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.420 -12.436 -14.960 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.338 -10.804 -11.703 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.219 -12.552 -11.670 1.00 0.00 H new HETATM 0 HA HYP A 10 9.958 -12.026 -11.179 1.00 0.00 H new ATOM 170 N ASN A 11 10.122 -9.452 -10.881 1.00 0.00 N ATOM 171 CA ASN A 11 9.643 -8.116 -10.520 1.00 0.00 C ATOM 172 C ASN A 11 10.025 -7.089 -11.585 1.00 0.00 C ATOM 173 O ASN A 11 9.198 -6.636 -12.379 1.00 0.00 O ATOM 174 CB ASN A 11 10.231 -7.702 -9.156 1.00 0.00 C ATOM 175 CG ASN A 11 9.568 -8.371 -7.947 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.837 -9.353 -8.065 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.817 -7.852 -6.750 1.00 0.00 N ATOM 0 H ASN A 11 10.719 -9.860 -10.162 1.00 0.00 H new ATOM 0 HA ASN A 11 8.556 -8.148 -10.453 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.295 -7.938 -9.147 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.143 -6.621 -9.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.400 -8.268 -5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.425 -7.037 -6.664 1.00 0.00 H new ATOM 184 N SER A 12 11.308 -6.743 -11.625 1.00 0.00 N ATOM 185 CA SER A 12 11.884 -5.814 -12.579 1.00 0.00 C ATOM 186 C SER A 12 11.700 -6.320 -14.016 1.00 0.00 C ATOM 187 O SER A 12 11.702 -5.518 -14.950 1.00 0.00 O ATOM 188 CB SER A 12 13.361 -5.609 -12.205 1.00 0.00 C ATOM 189 OG SER A 12 13.944 -6.792 -11.656 1.00 0.00 O ATOM 0 H SER A 12 11.995 -7.117 -10.970 1.00 0.00 H new ATOM 0 HA SER A 12 11.374 -4.852 -12.538 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.920 -5.307 -13.090 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.443 -4.796 -11.483 1.00 0.00 H new ATOM 0 HG SER A 12 14.883 -6.621 -11.433 1.00 0.00 H new HETATM 195 N DPN A 13 11.489 -7.637 -14.169 1.00 0.00 N HETATM 196 CA DPN A 13 11.189 -8.366 -15.393 1.00 0.00 C HETATM 197 C DPN A 13 10.081 -7.726 -16.251 1.00 0.00 C HETATM 198 O DPN A 13 10.031 -7.937 -17.466 1.00 0.00 O HETATM 199 CB DPN A 13 12.486 -8.708 -16.145 1.00 0.00 C HETATM 200 CG DPN A 13 13.510 -7.600 -16.325 1.00 0.00 C HETATM 201 CD1 DPN A 13 13.583 -6.888 -17.538 1.00 0.00 C HETATM 202 CD2 DPN A 13 14.409 -7.297 -15.280 1.00 0.00 C HETATM 203 CE1 DPN A 13 14.552 -5.884 -17.707 1.00 0.00 C HETATM 204 CE2 DPN A 13 15.373 -6.288 -15.451 1.00 0.00 C HETATM 205 CZ DPN A 13 15.447 -5.583 -16.666 1.00 0.00 C HETATM 0 HZ DPN A 13 16.198 -4.804 -16.800 1.00 0.00 H new HETATM 0 HE2 DPN A 13 16.064 -6.052 -14.641 1.00 0.00 H new HETATM 0 HE1 DPN A 13 14.610 -5.337 -18.648 1.00 0.00 H new HETATM 0 HD2 DPN A 13 14.356 -7.846 -14.340 1.00 0.00 H new HETATM 0 HD1 DPN A 13 12.888 -7.116 -18.346 1.00 0.00 H new HETATM 0 HB3 DPN A 13 12.971 -9.531 -15.620 1.00 0.00 H new HETATM 0 HB2 DPN A 13 12.213 -9.077 -17.134 1.00 0.00 H new HETATM 0 HA DPN A 13 10.736 -9.317 -15.112 1.00 0.00 H new ATOM 215 N TRP A 14 9.178 -6.952 -15.638 1.00 0.00 N ATOM 216 CA TRP A 14 8.150 -6.191 -16.353 1.00 0.00 C ATOM 217 C TRP A 14 8.695 -5.019 -17.197 1.00 0.00 C ATOM 218 O TRP A 14 7.905 -4.382 -17.901 1.00 0.00 O ATOM 219 CB TRP A 14 7.101 -5.708 -15.342 1.00 0.00 C ATOM 220 CG TRP A 14 5.976 -6.656 -15.071 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.145 -7.207 -15.985 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.488 -7.106 -13.779 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.187 -7.970 -15.346 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.335 -7.921 -13.975 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.891 -6.861 -12.456 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.607 -8.451 -12.898 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.192 -7.408 -11.374 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.041 -8.190 -11.587 1.00 0.00 C ATOM 0 H TRP A 14 9.141 -6.836 -14.625 1.00 0.00 H new ATOM 0 HA TRP A 14 7.699 -6.865 -17.082 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.604 -5.492 -14.400 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.681 -4.769 -15.702 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.219 -7.071 -17.054 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.462 -8.502 -15.827 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.755 -6.240 -12.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.726 -9.051 -13.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.539 -7.229 -10.367 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.493 -8.588 -10.746 1.00 0.00 H new ATOM 239 N THR A 15 9.994 -4.711 -17.132 1.00 0.00 N ATOM 240 CA THR A 15 10.626 -3.659 -17.929 1.00 0.00 C ATOM 241 C THR A 15 11.052 -4.267 -19.284 1.00 0.00 C ATOM 242 O THR A 15 10.182 -4.844 -19.979 1.00 0.00 O ATOM 243 CB THR A 15 11.766 -3.002 -17.113 1.00 0.00 C ATOM 244 OG1 THR A 15 11.398 -2.838 -15.748 1.00 0.00 O ATOM 245 CG2 THR A 15 12.124 -1.609 -17.653 1.00 0.00 C ATOM 246 OXT THR A 15 12.238 -4.186 -19.676 1.00 0.00 O ATOM 0 H THR A 15 10.645 -5.195 -16.513 1.00 0.00 H new ATOM 0 HA THR A 15 9.939 -2.845 -18.159 1.00 0.00 H new ATOM 0 HB THR A 15 12.621 -3.672 -17.203 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.445 -3.703 -15.290 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.928 -1.182 -17.053 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.450 -1.693 -18.690 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.248 -0.962 -17.600 1.00 0.00 H new TER 254 THR A 15