USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 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 Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 160:sc= -0.0107 (180deg=-0.198) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0689 USER MOD Single : A 3 ASN : amide:sc= -0.608 K(o=-0.61,f=-4.1!) USER MOD Single : A 5 GLN : amide:sc= -0.417 K(o=-0.42,f=-0.97) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 15 MET CE :methyl -173:sc= 0 (180deg=-0.0874) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0496 X(o=-0.05,f=-0.34) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0264 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0161 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 23.815 0.838 -2.321 1.00 0.00 N ATOM 2 CA GLN A 1 23.279 -0.229 -3.228 1.00 0.00 C ATOM 3 C GLN A 1 22.285 -1.175 -2.532 1.00 0.00 C ATOM 4 O GLN A 1 22.065 -2.276 -3.005 1.00 0.00 O ATOM 5 CB GLN A 1 24.496 -0.988 -3.786 1.00 0.00 C ATOM 6 CG GLN A 1 25.276 -1.710 -2.677 1.00 0.00 C ATOM 7 CD GLN A 1 25.360 -3.208 -2.983 1.00 0.00 C ATOM 8 OE1 GLN A 1 24.799 -4.011 -2.265 1.00 0.00 O ATOM 9 NE2 GLN A 1 26.033 -3.630 -4.017 1.00 0.00 N ATOM 0 H1 GLN A 1 24.699 1.218 -2.716 1.00 0.00 H new ATOM 0 H2 GLN A 1 23.116 1.604 -2.235 1.00 0.00 H new ATOM 0 H3 GLN A 1 24.002 0.433 -1.382 1.00 0.00 H new ATOM 0 HA GLN A 1 22.699 0.229 -4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 1 24.163 -1.714 -4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 1 25.157 -0.289 -4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 1 26.279 -1.291 -2.595 1.00 0.00 H new ATOM 0 HG3 GLN A 1 24.786 -1.554 -1.716 1.00 0.00 H new ATOM 0 HE21 GLN A 1 26.507 -2.962 -4.625 1.00 0.00 H new ATOM 0 HE22 GLN A 1 26.086 -4.629 -4.218 1.00 0.00 H new ATOM 20 N THR A 2 21.680 -0.773 -1.438 1.00 0.00 N ATOM 21 CA THR A 2 20.703 -1.663 -0.743 1.00 0.00 C ATOM 22 C THR A 2 19.317 -1.505 -1.365 1.00 0.00 C ATOM 23 O THR A 2 18.840 -0.405 -1.551 1.00 0.00 O ATOM 24 CB THR A 2 20.648 -1.290 0.746 1.00 0.00 C ATOM 25 OG1 THR A 2 20.944 0.093 0.938 1.00 0.00 O ATOM 26 CG2 THR A 2 21.627 -2.174 1.525 1.00 0.00 C ATOM 0 H THR A 2 21.823 0.136 -0.998 1.00 0.00 H new ATOM 0 HA THR A 2 21.021 -2.700 -0.849 1.00 0.00 H new ATOM 0 HB THR A 2 19.638 -1.461 1.120 1.00 0.00 H new ATOM 0 HG1 THR A 2 20.901 0.307 1.893 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.591 -1.912 2.583 1.00 0.00 H new ATOM 0 HG22 THR A 2 21.350 -3.221 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.637 -2.019 1.147 1.00 0.00 H new ATOM 34 N ASN A 3 18.691 -2.613 -1.667 1.00 0.00 N ATOM 35 CA ASN A 3 17.319 -2.615 -2.272 1.00 0.00 C ATOM 36 C ASN A 3 16.238 -2.393 -1.196 1.00 0.00 C ATOM 37 O ASN A 3 15.074 -2.256 -1.527 1.00 0.00 O ATOM 38 CB ASN A 3 17.169 -3.976 -2.969 1.00 0.00 C ATOM 39 CG ASN A 3 16.305 -3.894 -4.237 1.00 0.00 C ATOM 40 OD1 ASN A 3 15.878 -2.835 -4.653 1.00 0.00 O ATOM 41 ND2 ASN A 3 16.022 -4.994 -4.883 1.00 0.00 N ATOM 0 H ASN A 3 19.082 -3.543 -1.516 1.00 0.00 H new ATOM 0 HA ASN A 3 17.191 -1.800 -2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 3 18.156 -4.358 -3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.724 -4.689 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.449 -4.957 -5.726 1.00 0.00 H new ATOM 0 HD22 ASN A 3 16.374 -5.889 -4.544 1.00 0.00 H new ATOM 48 N TRP A 4 16.608 -2.347 0.068 1.00 0.00 N ATOM 49 CA TRP A 4 15.629 -2.123 1.181 1.00 0.00 C ATOM 50 C TRP A 4 14.966 -0.762 0.966 1.00 0.00 C ATOM 51 O TRP A 4 13.764 -0.653 1.105 1.00 0.00 O ATOM 52 CB TRP A 4 16.428 -2.134 2.490 1.00 0.00 C ATOM 53 CG TRP A 4 16.477 -3.523 3.038 1.00 0.00 C ATOM 54 CD1 TRP A 4 17.611 -4.207 3.307 1.00 0.00 C ATOM 55 CD2 TRP A 4 15.370 -4.406 3.388 1.00 0.00 C ATOM 56 NE1 TRP A 4 17.275 -5.453 3.799 1.00 0.00 N ATOM 57 CE2 TRP A 4 15.908 -5.624 3.868 1.00 0.00 C ATOM 58 CE3 TRP A 4 13.971 -4.272 3.337 1.00 0.00 C ATOM 59 CZ2 TRP A 4 15.084 -6.673 4.282 1.00 0.00 C ATOM 60 CZ3 TRP A 4 13.141 -5.322 3.752 1.00 0.00 C ATOM 61 CH2 TRP A 4 13.694 -6.520 4.223 1.00 0.00 C ATOM 0 H TRP A 4 17.573 -2.459 0.378 1.00 0.00 H new ATOM 0 HA TRP A 4 14.855 -2.890 1.212 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.439 -1.766 2.313 1.00 0.00 H new ATOM 0 HB3 TRP A 4 15.967 -1.463 3.215 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.616 -3.839 3.161 1.00 0.00 H new ATOM 0 HE1 TRP A 4 17.955 -6.161 4.077 1.00 0.00 H new ATOM 0 HE3 TRP A 4 13.533 -3.353 2.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.516 -7.594 4.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 12.068 -5.207 3.708 1.00 0.00 H new ATOM 0 HH2 TRP A 4 13.048 -7.325 4.540 1.00 0.00 H new ATOM 72 N GLN A 5 15.747 0.240 0.621 1.00 0.00 N ATOM 73 CA GLN A 5 15.208 1.614 0.366 1.00 0.00 C ATOM 74 C GLN A 5 14.043 1.518 -0.632 1.00 0.00 C ATOM 75 O GLN A 5 13.010 2.134 -0.441 1.00 0.00 O ATOM 76 CB GLN A 5 16.352 2.468 -0.209 1.00 0.00 C ATOM 77 CG GLN A 5 17.105 1.801 -1.372 1.00 0.00 C ATOM 78 CD GLN A 5 16.660 2.354 -2.730 1.00 0.00 C ATOM 79 OE1 GLN A 5 16.336 1.589 -3.615 1.00 0.00 O ATOM 80 NE2 GLN A 5 16.628 3.641 -2.952 1.00 0.00 N ATOM 0 H GLN A 5 16.757 0.158 0.504 1.00 0.00 H new ATOM 0 HA GLN A 5 14.837 2.071 1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 15.945 3.420 -0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 5 17.061 2.692 0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.177 1.958 -1.249 1.00 0.00 H new ATOM 0 HG3 GLN A 5 16.936 0.725 -1.345 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.898 4.292 -2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 5 16.333 3.994 -3.862 1.00 0.00 H new ATOM 89 N LYS A 6 14.212 0.738 -1.678 1.00 0.00 N ATOM 90 CA LYS A 6 13.134 0.563 -2.701 1.00 0.00 C ATOM 91 C LYS A 6 11.932 -0.139 -2.049 1.00 0.00 C ATOM 92 O LYS A 6 10.805 0.239 -2.308 1.00 0.00 O ATOM 93 CB LYS A 6 13.728 -0.287 -3.833 1.00 0.00 C ATOM 94 CG LYS A 6 13.641 0.479 -5.156 1.00 0.00 C ATOM 95 CD LYS A 6 14.266 -0.353 -6.281 1.00 0.00 C ATOM 96 CE LYS A 6 13.179 -1.124 -7.042 1.00 0.00 C ATOM 97 NZ LYS A 6 13.235 -0.646 -8.456 1.00 0.00 N ATOM 0 H LYS A 6 15.064 0.210 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 6 12.786 1.517 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.767 -0.531 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.189 -1.231 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.600 0.700 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.158 1.435 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 6 14.807 0.299 -6.967 1.00 0.00 H new ATOM 0 HD3 LYS A 6 14.993 -1.051 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.355 -2.198 -6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.196 -0.940 -6.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.513 -1.141 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.054 0.378 -8.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.177 -0.842 -8.852 1.00 0.00 H new ATOM 111 N LEU A 7 12.164 -1.133 -1.214 1.00 0.00 N ATOM 112 CA LEU A 7 11.050 -1.866 -0.528 1.00 0.00 C ATOM 113 C LEU A 7 10.283 -0.901 0.387 1.00 0.00 C ATOM 114 O LEU A 7 9.080 -1.010 0.479 1.00 0.00 O ATOM 115 CB LEU A 7 11.687 -3.002 0.285 1.00 0.00 C ATOM 116 CG LEU A 7 10.668 -4.122 0.540 1.00 0.00 C ATOM 117 CD1 LEU A 7 11.385 -5.468 0.672 1.00 0.00 C ATOM 118 CD2 LEU A 7 9.892 -3.845 1.833 1.00 0.00 C ATOM 0 H LEU A 7 13.097 -1.470 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 7 10.340 -2.273 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.548 -3.402 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.055 -2.614 1.235 1.00 0.00 H new ATOM 0 HG LEU A 7 9.977 -4.156 -0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.652 -6.254 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.928 -5.683 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.086 -5.427 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.172 -4.645 2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.587 -3.797 2.671 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.364 -2.895 1.744 1.00 0.00 H new ATOM 130 N GLU A 8 10.952 0.027 1.040 1.00 0.00 N ATOM 131 CA GLU A 8 10.255 1.007 1.938 1.00 0.00 C ATOM 132 C GLU A 8 9.309 1.865 1.084 1.00 0.00 C ATOM 133 O GLU A 8 8.184 2.115 1.476 1.00 0.00 O ATOM 134 CB GLU A 8 11.341 1.870 2.593 1.00 0.00 C ATOM 135 CG GLU A 8 11.436 1.545 4.087 1.00 0.00 C ATOM 136 CD GLU A 8 10.347 2.290 4.870 1.00 0.00 C ATOM 137 OE1 GLU A 8 10.533 3.465 5.141 1.00 0.00 O ATOM 138 OE2 GLU A 8 9.345 1.670 5.187 1.00 0.00 O ATOM 0 H GLU A 8 11.964 0.147 0.987 1.00 0.00 H new ATOM 0 HA GLU A 8 9.665 0.511 2.709 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.302 1.689 2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.110 2.926 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.331 0.471 4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.419 1.825 4.464 1.00 0.00 H new ATOM 145 N VAL A 9 9.760 2.295 -0.077 1.00 0.00 N ATOM 146 CA VAL A 9 8.902 3.123 -0.988 1.00 0.00 C ATOM 147 C VAL A 9 7.737 2.220 -1.422 1.00 0.00 C ATOM 148 O VAL A 9 6.590 2.626 -1.394 1.00 0.00 O ATOM 149 CB VAL A 9 9.786 3.537 -2.178 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.974 4.340 -3.200 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.948 4.410 -1.691 1.00 0.00 C ATOM 0 H VAL A 9 10.696 2.104 -0.434 1.00 0.00 H new ATOM 0 HA VAL A 9 8.501 4.024 -0.524 1.00 0.00 H new ATOM 0 HB VAL A 9 10.167 2.629 -2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.617 4.623 -4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.149 3.731 -3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.578 5.238 -2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.568 4.698 -2.540 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.554 5.305 -1.210 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.550 3.849 -0.976 1.00 0.00 H new ATOM 161 N PHE A 10 8.048 0.997 -1.800 1.00 0.00 N ATOM 162 CA PHE A 10 7.019 0.000 -2.231 1.00 0.00 C ATOM 163 C PHE A 10 6.050 -0.227 -1.059 1.00 0.00 C ATOM 164 O PHE A 10 4.850 -0.219 -1.247 1.00 0.00 O ATOM 165 CB PHE A 10 7.800 -1.290 -2.545 1.00 0.00 C ATOM 166 CG PHE A 10 6.896 -2.506 -2.515 1.00 0.00 C ATOM 167 CD1 PHE A 10 5.914 -2.682 -3.498 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.042 -3.456 -1.495 1.00 0.00 C ATOM 169 CE1 PHE A 10 5.080 -3.806 -3.462 1.00 0.00 C ATOM 170 CE2 PHE A 10 6.209 -4.580 -1.460 1.00 0.00 C ATOM 171 CZ PHE A 10 5.228 -4.755 -2.444 1.00 0.00 C ATOM 0 H PHE A 10 9.004 0.643 -1.826 1.00 0.00 H new ATOM 0 HA PHE A 10 6.442 0.326 -3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.265 -1.205 -3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.605 -1.415 -1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.800 -1.950 -4.284 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.798 -3.321 -0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.322 -3.941 -4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.323 -5.312 -0.674 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.585 -5.623 -2.417 1.00 0.00 H new ATOM 181 N TRP A 11 6.585 -0.425 0.123 1.00 0.00 N ATOM 182 CA TRP A 11 5.772 -0.662 1.355 1.00 0.00 C ATOM 183 C TRP A 11 4.741 0.442 1.573 1.00 0.00 C ATOM 184 O TRP A 11 3.601 0.122 1.843 1.00 0.00 O ATOM 185 CB TRP A 11 6.733 -0.693 2.548 1.00 0.00 C ATOM 186 CG TRP A 11 6.438 -1.887 3.392 1.00 0.00 C ATOM 187 CD1 TRP A 11 6.499 -3.161 2.953 1.00 0.00 C ATOM 188 CD2 TRP A 11 6.040 -1.948 4.791 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.170 -4.008 3.990 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.878 -3.310 5.146 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.808 -0.971 5.773 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.498 -3.687 6.437 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.426 -1.346 7.069 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.272 -2.699 7.402 1.00 0.00 C ATOM 0 H TRP A 11 7.592 -0.432 0.287 1.00 0.00 H new ATOM 0 HA TRP A 11 5.231 -1.602 1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.764 -0.728 2.197 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.628 0.218 3.138 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.763 -3.468 1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.145 -5.025 3.913 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.924 0.075 5.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.380 -4.731 6.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.249 -0.587 7.816 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.979 -2.979 8.403 1.00 0.00 H new ATOM 205 N ALA A 12 5.114 1.698 1.466 1.00 0.00 N ATOM 206 CA ALA A 12 4.108 2.783 1.679 1.00 0.00 C ATOM 207 C ALA A 12 3.001 2.666 0.620 1.00 0.00 C ATOM 208 O ALA A 12 1.838 2.790 0.945 1.00 0.00 O ATOM 209 CB ALA A 12 4.834 4.126 1.572 1.00 0.00 C ATOM 0 H ALA A 12 6.058 2.013 1.244 1.00 0.00 H new ATOM 0 HA ALA A 12 3.643 2.701 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.122 4.937 1.724 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.613 4.180 2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.284 4.218 0.584 1.00 0.00 H new ATOM 215 N LYS A 13 3.361 2.415 -0.620 1.00 0.00 N ATOM 216 CA LYS A 13 2.351 2.265 -1.716 1.00 0.00 C ATOM 217 C LYS A 13 1.535 0.992 -1.440 1.00 0.00 C ATOM 218 O LYS A 13 0.334 0.981 -1.620 1.00 0.00 O ATOM 219 CB LYS A 13 3.158 2.134 -3.014 1.00 0.00 C ATOM 220 CG LYS A 13 2.231 2.192 -4.233 1.00 0.00 C ATOM 221 CD LYS A 13 2.127 3.632 -4.746 1.00 0.00 C ATOM 222 CE LYS A 13 1.631 3.635 -6.197 1.00 0.00 C ATOM 223 NZ LYS A 13 0.142 3.738 -6.137 1.00 0.00 N ATOM 0 H LYS A 13 4.329 2.306 -0.921 1.00 0.00 H new ATOM 0 HA LYS A 13 1.660 3.105 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.895 2.935 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.708 1.193 -3.013 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.613 1.543 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.242 1.820 -3.966 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.443 4.203 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.099 4.120 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.056 4.473 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.936 2.725 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.245 3.744 -7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.242 2.924 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.126 4.618 -5.651 1.00 0.00 H new ATOM 237 N HIS A 14 2.191 -0.059 -0.999 1.00 0.00 N ATOM 238 CA HIS A 14 1.517 -1.356 -0.681 1.00 0.00 C ATOM 239 C HIS A 14 0.562 -1.127 0.499 1.00 0.00 C ATOM 240 O HIS A 14 -0.602 -1.466 0.413 1.00 0.00 O ATOM 241 CB HIS A 14 2.652 -2.321 -0.309 1.00 0.00 C ATOM 242 CG HIS A 14 2.115 -3.716 -0.159 1.00 0.00 C ATOM 243 ND1 HIS A 14 2.070 -4.598 -1.223 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.598 -4.393 0.918 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.542 -5.749 -0.772 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.236 -5.680 0.527 1.00 0.00 N ATOM 0 H HIS A 14 3.199 -0.067 -0.843 1.00 0.00 H new ATOM 0 HA HIS A 14 0.930 -1.757 -1.507 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.424 -2.301 -1.078 1.00 0.00 H new ATOM 0 HB3 HIS A 14 3.121 -2.002 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.489 -3.990 1.914 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.384 -6.624 -1.385 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.826 -6.412 1.107 1.00 0.00 H new ATOM 254 N MET A 15 1.052 -0.549 1.578 1.00 0.00 N ATOM 255 CA MET A 15 0.203 -0.268 2.782 1.00 0.00 C ATOM 256 C MET A 15 -0.908 0.710 2.378 1.00 0.00 C ATOM 257 O MET A 15 -2.034 0.569 2.819 1.00 0.00 O ATOM 258 CB MET A 15 1.116 0.349 3.853 1.00 0.00 C ATOM 259 CG MET A 15 0.685 -0.123 5.247 1.00 0.00 C ATOM 260 SD MET A 15 1.985 -1.145 5.989 1.00 0.00 S ATOM 261 CE MET A 15 1.866 -2.570 4.877 1.00 0.00 C ATOM 0 H MET A 15 2.024 -0.256 1.673 1.00 0.00 H new ATOM 0 HA MET A 15 -0.261 -1.173 3.174 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.152 0.064 3.668 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.070 1.437 3.798 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.481 0.738 5.884 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.241 -0.694 5.176 1.00 0.00 H new ATOM 0 HE1 MET A 15 2.507 -3.372 5.244 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.834 -2.918 4.841 1.00 0.00 H new ATOM 0 HE3 MET A 15 2.186 -2.279 3.877 1.00 0.00 H new ATOM 271 N TRP A 16 -0.602 1.679 1.541 1.00 0.00 N ATOM 272 CA TRP A 16 -1.626 2.665 1.081 1.00 0.00 C ATOM 273 C TRP A 16 -2.660 1.881 0.268 1.00 0.00 C ATOM 274 O TRP A 16 -3.846 2.061 0.452 1.00 0.00 O ATOM 275 CB TRP A 16 -0.902 3.683 0.185 1.00 0.00 C ATOM 276 CG TRP A 16 -1.894 4.446 -0.638 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.526 5.563 -0.236 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.387 4.167 -1.980 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.371 6.000 -1.239 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.320 5.169 -2.341 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.110 3.152 -2.904 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -3.956 5.154 -3.586 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.744 3.131 -4.153 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.665 4.130 -4.495 1.00 0.00 C ATOM 0 H TRP A 16 0.330 1.826 1.154 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.117 3.185 1.903 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.322 4.372 0.800 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.197 3.168 -0.467 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.394 6.044 0.722 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.958 6.831 -1.173 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.401 2.378 -2.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.666 5.926 -3.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.522 2.341 -4.855 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.150 4.110 -5.460 1.00 0.00 H new ATOM 295 N ASN A 17 -2.208 1.024 -0.620 1.00 0.00 N ATOM 296 CA ASN A 17 -3.145 0.217 -1.454 1.00 0.00 C ATOM 297 C ASN A 17 -4.039 -0.611 -0.521 1.00 0.00 C ATOM 298 O ASN A 17 -5.228 -0.706 -0.755 1.00 0.00 O ATOM 299 CB ASN A 17 -2.287 -0.667 -2.365 1.00 0.00 C ATOM 300 CG ASN A 17 -2.977 -0.834 -3.718 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.680 -0.119 -4.652 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.893 -1.750 -3.867 1.00 0.00 N ATOM 0 H ASN A 17 -1.219 0.851 -0.801 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.797 0.836 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.303 -0.219 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.133 -1.642 -1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.358 -1.864 -4.767 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.144 -2.352 -3.083 1.00 0.00 H new ATOM 309 N PHE A 18 -3.478 -1.183 0.527 1.00 0.00 N ATOM 310 CA PHE A 18 -4.272 -1.993 1.511 1.00 0.00 C ATOM 311 C PHE A 18 -5.393 -1.084 2.056 1.00 0.00 C ATOM 312 O PHE A 18 -6.534 -1.488 2.186 1.00 0.00 O ATOM 313 CB PHE A 18 -3.259 -2.381 2.604 1.00 0.00 C ATOM 314 CG PHE A 18 -3.940 -2.922 3.843 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.293 -4.273 3.915 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.213 -2.069 4.921 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.921 -4.773 5.061 1.00 0.00 C ATOM 318 CE2 PHE A 18 -4.841 -2.568 6.067 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.195 -3.921 6.138 1.00 0.00 C ATOM 0 H PHE A 18 -2.483 -1.119 0.743 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.740 -2.885 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.572 -3.131 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.661 -1.509 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.081 -4.931 3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.938 -1.026 4.867 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.195 -5.816 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.053 -1.910 6.897 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.679 -4.307 7.023 1.00 0.00 H new ATOM 329 N ILE A 19 -5.037 0.146 2.354 1.00 0.00 N ATOM 330 CA ILE A 19 -5.989 1.172 2.881 1.00 0.00 C ATOM 331 C ILE A 19 -6.999 1.533 1.776 1.00 0.00 C ATOM 332 O ILE A 19 -8.183 1.608 2.039 1.00 0.00 O ATOM 333 CB ILE A 19 -5.073 2.331 3.342 1.00 0.00 C ATOM 334 CG1 ILE A 19 -5.246 2.539 4.849 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.310 3.658 2.606 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.473 1.468 5.624 1.00 0.00 C ATOM 0 H ILE A 19 -4.083 0.491 2.247 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.609 0.850 3.717 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.054 2.033 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.889 3.530 5.130 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.303 2.495 5.110 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.626 4.415 2.991 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.134 3.519 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.338 3.983 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.604 1.627 6.694 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.850 0.481 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.414 1.532 5.375 1.00 0.00 H new ATOM 348 N SER A 20 -6.538 1.744 0.560 1.00 0.00 N ATOM 349 CA SER A 20 -7.433 2.093 -0.593 1.00 0.00 C ATOM 350 C SER A 20 -8.441 0.959 -0.840 1.00 0.00 C ATOM 351 O SER A 20 -9.593 1.231 -1.123 1.00 0.00 O ATOM 352 CB SER A 20 -6.507 2.277 -1.801 1.00 0.00 C ATOM 353 OG SER A 20 -7.228 2.866 -2.877 1.00 0.00 O ATOM 0 H SER A 20 -5.550 1.686 0.315 1.00 0.00 H new ATOM 0 HA SER A 20 -8.012 2.997 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.661 2.909 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.100 1.314 -2.108 1.00 0.00 H new ATOM 0 HG SER A 20 -6.631 2.983 -3.646 1.00 0.00 H new ATOM 359 N GLY A 21 -8.026 -0.287 -0.731 1.00 0.00 N ATOM 360 CA GLY A 21 -8.950 -1.445 -0.949 1.00 0.00 C ATOM 361 C GLY A 21 -10.057 -1.419 0.112 1.00 0.00 C ATOM 362 O GLY A 21 -11.225 -1.518 -0.217 1.00 0.00 O ATOM 0 H GLY A 21 -7.069 -0.550 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.386 -1.394 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.397 -2.382 -0.890 1.00 0.00 H new ATOM 366 N ILE A 22 -9.691 -1.280 1.368 1.00 0.00 N ATOM 367 CA ILE A 22 -10.702 -1.233 2.476 1.00 0.00 C ATOM 368 C ILE A 22 -11.540 0.044 2.308 1.00 0.00 C ATOM 369 O ILE A 22 -12.745 0.009 2.470 1.00 0.00 O ATOM 370 CB ILE A 22 -9.901 -1.242 3.790 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.242 -2.615 3.980 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.817 -0.965 4.989 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.012 -2.489 4.883 1.00 0.00 C ATOM 0 H ILE A 22 -8.722 -1.196 1.675 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.392 -2.077 2.469 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.142 -0.461 3.733 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.956 -3.312 4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.952 -3.025 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.229 -0.976 5.907 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.286 0.012 4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.588 -1.733 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.553 -3.469 5.011 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.294 -1.808 4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.313 -2.100 5.856 1.00 0.00 H new ATOM 385 N GLN A 23 -10.902 1.147 1.976 1.00 0.00 N ATOM 386 CA GLN A 23 -11.601 2.458 1.769 1.00 0.00 C ATOM 387 C GLN A 23 -12.684 2.296 0.690 1.00 0.00 C ATOM 388 O GLN A 23 -13.792 2.778 0.846 1.00 0.00 O ATOM 389 CB GLN A 23 -10.486 3.436 1.357 1.00 0.00 C ATOM 390 CG GLN A 23 -11.040 4.757 0.810 1.00 0.00 C ATOM 391 CD GLN A 23 -10.158 5.270 -0.332 1.00 0.00 C ATOM 392 OE1 GLN A 23 -9.896 4.560 -1.283 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.685 6.485 -0.288 1.00 0.00 N ATOM 0 H GLN A 23 -9.893 1.191 1.836 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.119 2.825 2.655 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.850 3.641 2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.857 2.968 0.600 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.060 4.612 0.454 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -11.083 5.499 1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.900 7.088 0.506 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.100 6.832 -1.048 1.00 0.00 H new ATOM 402 N TYR A 24 -12.352 1.617 -0.380 1.00 0.00 N ATOM 403 CA TYR A 24 -13.313 1.376 -1.505 1.00 0.00 C ATOM 404 C TYR A 24 -14.524 0.583 -0.983 1.00 0.00 C ATOM 405 O TYR A 24 -15.657 0.939 -1.252 1.00 0.00 O ATOM 406 CB TYR A 24 -12.520 0.586 -2.560 1.00 0.00 C ATOM 407 CG TYR A 24 -13.444 0.022 -3.617 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.030 0.868 -4.565 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.713 -1.352 -3.645 1.00 0.00 C ATOM 410 CE1 TYR A 24 -14.884 0.343 -5.540 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.567 -1.878 -4.619 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.152 -1.030 -5.566 1.00 0.00 C ATOM 413 OH TYR A 24 -15.993 -1.548 -6.527 1.00 0.00 O ATOM 0 H TYR A 24 -11.429 1.208 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 24 -13.706 2.298 -1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.780 1.236 -3.027 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.973 -0.225 -2.078 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.823 1.928 -4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.261 -2.006 -2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.336 0.996 -6.272 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.775 -2.938 -4.640 1.00 0.00 H new ATOM 0 HH TYR A 24 -16.071 -2.517 -6.405 1.00 0.00 H new ATOM 423 N LEU A 25 -14.279 -0.473 -0.242 1.00 0.00 N ATOM 424 CA LEU A 25 -15.378 -1.319 0.328 1.00 0.00 C ATOM 425 C LEU A 25 -16.227 -0.511 1.321 1.00 0.00 C ATOM 426 O LEU A 25 -17.426 -0.696 1.381 1.00 0.00 O ATOM 427 CB LEU A 25 -14.695 -2.497 1.033 1.00 0.00 C ATOM 428 CG LEU A 25 -14.737 -3.743 0.141 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.543 -3.741 -0.817 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.682 -5.004 1.009 1.00 0.00 C ATOM 0 H LEU A 25 -13.340 -0.791 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.053 -1.666 -0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.661 -2.242 1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.193 -2.702 1.981 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.663 -3.733 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.581 -4.630 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.581 -2.850 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.616 -3.742 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.712 -5.887 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.759 -5.007 1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.536 -5.017 1.686 1.00 0.00 H new ATOM 442 N ALA A 26 -15.617 0.370 2.083 1.00 0.00 N ATOM 443 CA ALA A 26 -16.365 1.210 3.076 1.00 0.00 C ATOM 444 C ALA A 26 -17.449 2.016 2.343 1.00 0.00 C ATOM 445 O ALA A 26 -18.588 2.047 2.771 1.00 0.00 O ATOM 446 CB ALA A 26 -15.332 2.140 3.720 1.00 0.00 C ATOM 0 H ALA A 26 -14.612 0.545 2.057 1.00 0.00 H new ATOM 0 HA ALA A 26 -16.860 0.605 3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.824 2.777 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.564 1.544 4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.872 2.761 2.951 1.00 0.00 H new ATOM 452 N GLY A 27 -17.097 2.649 1.245 1.00 0.00 N ATOM 453 CA GLY A 27 -18.083 3.448 0.456 1.00 0.00 C ATOM 454 C GLY A 27 -18.994 2.513 -0.356 1.00 0.00 C ATOM 455 O GLY A 27 -20.126 2.859 -0.634 1.00 0.00 O ATOM 0 H GLY A 27 -16.152 2.643 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -18.684 4.062 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.558 4.128 -0.214 1.00 0.00 H new ATOM 459 N LEU A 28 -18.526 1.342 -0.733 1.00 0.00 N ATOM 460 CA LEU A 28 -19.351 0.376 -1.521 1.00 0.00 C ATOM 461 C LEU A 28 -19.566 -0.896 -0.685 1.00 0.00 C ATOM 462 O LEU A 28 -19.189 -1.986 -1.078 1.00 0.00 O ATOM 463 CB LEU A 28 -18.538 0.116 -2.799 1.00 0.00 C ATOM 464 CG LEU A 28 -19.407 0.336 -4.041 1.00 0.00 C ATOM 465 CD1 LEU A 28 -18.509 0.577 -5.255 1.00 0.00 C ATOM 466 CD2 LEU A 28 -20.272 -0.902 -4.297 1.00 0.00 C ATOM 0 H LEU A 28 -17.584 1.012 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 28 -20.345 0.746 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.675 0.781 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -18.155 -0.904 -2.792 1.00 0.00 H new ATOM 0 HG LEU A 28 -20.050 1.201 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -19.127 0.734 -6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.893 1.459 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.867 -0.290 -5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -20.888 -0.739 -5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -19.630 -1.768 -4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -20.915 -1.081 -3.435 1.00 0.00 H new ATOM 478 N SER A 29 -20.168 -0.747 0.472 1.00 0.00 N ATOM 479 CA SER A 29 -20.431 -1.913 1.380 1.00 0.00 C ATOM 480 C SER A 29 -21.479 -2.875 0.800 1.00 0.00 C ATOM 481 O SER A 29 -21.316 -4.076 0.917 1.00 0.00 O ATOM 482 CB SER A 29 -20.903 -1.328 2.718 1.00 0.00 C ATOM 483 OG SER A 29 -22.177 -0.710 2.563 1.00 0.00 O ATOM 0 H SER A 29 -20.494 0.150 0.833 1.00 0.00 H new ATOM 0 HA SER A 29 -19.524 -2.505 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 29 -20.962 -2.117 3.467 1.00 0.00 H new ATOM 0 HB3 SER A 29 -20.179 -0.599 3.080 1.00 0.00 H new ATOM 0 HG SER A 29 -22.469 -0.342 3.423 1.00 0.00 H new ATOM 489 N THR A 30 -22.528 -2.357 0.194 1.00 0.00 N ATOM 490 CA THR A 30 -23.624 -3.183 -0.414 1.00 0.00 C ATOM 491 C THR A 30 -24.290 -4.076 0.656 1.00 0.00 C ATOM 492 O THR A 30 -24.634 -3.536 1.696 1.00 0.00 O ATOM 493 CB THR A 30 -22.981 -3.958 -1.585 1.00 0.00 C ATOM 494 OG1 THR A 30 -22.116 -3.106 -2.332 1.00 0.00 O ATOM 495 CG2 THR A 30 -24.064 -4.489 -2.528 1.00 0.00 C ATOM 496 OXT THR A 30 -24.459 -5.270 0.450 1.00 0.00 O ATOM 0 H THR A 30 -22.672 -1.352 0.094 1.00 0.00 H new ATOM 0 HA THR A 30 -24.442 -2.577 -0.803 1.00 0.00 H new ATOM 0 HB THR A 30 -22.412 -4.787 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 30 -21.715 -3.612 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 30 -23.597 -5.033 -3.349 1.00 0.00 H new ATOM 0 HG22 THR A 30 -24.727 -5.158 -1.980 1.00 0.00 H new ATOM 0 HG23 THR A 30 -24.640 -3.654 -2.927 1.00 0.00 H new TER 504 THR A 30