USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 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= -0.0273 K(o=-0.027,f=-2.6!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0843 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.052) 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=-0.009) USER MOD Single : A 15 MET CE :methyl 146:sc= -0.245 (180deg=-0.98) USER MOD Single : A 17 ASN : amide:sc= -0.352 K(o=-0.35,f=-2.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 39:sc= 0.132 USER MOD Single : A 30 THR OG1 : rot 38:sc= 0.036 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -23.433 2.327 1.297 1.00 0.00 N ATOM 2 CA GLN A 1 -22.000 2.104 0.929 1.00 0.00 C ATOM 3 C GLN A 1 -21.835 0.808 0.122 1.00 0.00 C ATOM 4 O GLN A 1 -22.721 -0.026 0.077 1.00 0.00 O ATOM 5 CB GLN A 1 -21.218 2.048 2.250 1.00 0.00 C ATOM 6 CG GLN A 1 -19.824 2.663 2.068 1.00 0.00 C ATOM 7 CD GLN A 1 -19.579 3.746 3.125 1.00 0.00 C ATOM 8 OE1 GLN A 1 -19.249 3.439 4.252 1.00 0.00 O ATOM 9 NE2 GLN A 1 -19.724 5.007 2.813 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.518 3.209 1.842 1.00 0.00 H new ATOM 0 H2 GLN A 1 -24.007 2.397 0.432 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.772 1.530 1.873 1.00 0.00 H new ATOM 0 HA GLN A 1 -21.626 2.906 0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -21.762 2.586 3.026 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -21.127 1.014 2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -19.063 1.887 2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -19.736 3.092 1.070 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -20.001 5.270 1.867 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -19.560 5.728 3.515 1.00 0.00 H new ATOM 20 N THR A 2 -20.696 0.662 -0.511 1.00 0.00 N ATOM 21 CA THR A 2 -20.386 -0.543 -1.343 1.00 0.00 C ATOM 22 C THR A 2 -18.893 -0.886 -1.199 1.00 0.00 C ATOM 23 O THR A 2 -18.452 -1.231 -0.118 1.00 0.00 O ATOM 24 CB THR A 2 -20.848 -0.179 -2.774 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.354 -1.125 -3.713 1.00 0.00 O ATOM 26 CG2 THR A 2 -20.400 1.223 -3.213 1.00 0.00 C ATOM 0 H THR A 2 -19.945 1.351 -0.484 1.00 0.00 H new ATOM 0 HA THR A 2 -20.903 -1.452 -1.037 1.00 0.00 H new ATOM 0 HB THR A 2 -21.938 -0.193 -2.749 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.657 -0.881 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 2 -20.755 1.418 -4.225 1.00 0.00 H new ATOM 0 HG22 THR A 2 -20.815 1.967 -2.533 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.312 1.280 -3.193 1.00 0.00 H new ATOM 34 N ASN A 3 -18.117 -0.792 -2.249 1.00 0.00 N ATOM 35 CA ASN A 3 -16.652 -1.108 -2.170 1.00 0.00 C ATOM 36 C ASN A 3 -15.864 -0.062 -1.371 1.00 0.00 C ATOM 37 O ASN A 3 -14.719 -0.307 -1.050 1.00 0.00 O ATOM 38 CB ASN A 3 -16.131 -1.223 -3.606 1.00 0.00 C ATOM 39 CG ASN A 3 -16.236 -2.678 -4.071 1.00 0.00 C ATOM 40 OD1 ASN A 3 -17.258 -3.084 -4.585 1.00 0.00 O ATOM 41 ND2 ASN A 3 -15.229 -3.492 -3.916 1.00 0.00 N ATOM 0 H ASN A 3 -18.439 -0.505 -3.173 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.512 -2.045 -1.632 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.708 -0.576 -4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.095 -0.888 -3.657 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.304 -4.461 -4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.366 -3.160 -3.485 1.00 0.00 H new ATOM 48 N TRP A 4 -16.453 1.067 -1.045 1.00 0.00 N ATOM 49 CA TRP A 4 -15.745 2.125 -0.255 1.00 0.00 C ATOM 50 C TRP A 4 -15.409 1.556 1.130 1.00 0.00 C ATOM 51 O TRP A 4 -14.306 1.746 1.608 1.00 0.00 O ATOM 52 CB TRP A 4 -16.705 3.315 -0.143 1.00 0.00 C ATOM 53 CG TRP A 4 -16.455 4.277 -1.263 1.00 0.00 C ATOM 54 CD1 TRP A 4 -17.259 4.442 -2.339 1.00 0.00 C ATOM 55 CD2 TRP A 4 -15.343 5.205 -1.436 1.00 0.00 C ATOM 56 NE1 TRP A 4 -16.713 5.411 -3.161 1.00 0.00 N ATOM 57 CE2 TRP A 4 -15.533 5.912 -2.649 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.201 5.500 -0.670 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -14.619 6.877 -3.084 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -13.284 6.468 -1.103 1.00 0.00 C ATOM 61 CH2 TRP A 4 -13.491 7.155 -2.306 1.00 0.00 C ATOM 0 H TRP A 4 -17.412 1.302 -1.299 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.816 2.443 -0.728 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.737 2.966 -0.175 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.568 3.815 0.816 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.177 3.905 -2.525 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -17.131 5.718 -4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.029 4.977 0.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -14.783 7.403 -4.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.412 6.686 -0.505 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -12.780 7.899 -2.632 1.00 0.00 H new ATOM 72 N GLN A 5 -16.338 0.860 1.752 1.00 0.00 N ATOM 73 CA GLN A 5 -16.090 0.253 3.101 1.00 0.00 C ATOM 74 C GLN A 5 -14.866 -0.673 3.003 1.00 0.00 C ATOM 75 O GLN A 5 -14.013 -0.654 3.871 1.00 0.00 O ATOM 76 CB GLN A 5 -17.349 -0.544 3.470 1.00 0.00 C ATOM 77 CG GLN A 5 -18.333 0.335 4.254 1.00 0.00 C ATOM 78 CD GLN A 5 -18.671 -0.306 5.605 1.00 0.00 C ATOM 79 OE1 GLN A 5 -17.789 -0.588 6.392 1.00 0.00 O ATOM 80 NE2 GLN A 5 -19.916 -0.555 5.923 1.00 0.00 N ATOM 0 H GLN A 5 -17.270 0.686 1.375 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.890 1.007 3.862 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.828 -0.918 2.565 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.074 -1.413 4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.900 1.323 4.412 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -19.245 0.476 3.674 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -20.665 -0.323 5.271 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.137 -0.981 6.823 1.00 0.00 H new ATOM 89 N LYS A 6 -14.775 -1.463 1.954 1.00 0.00 N ATOM 90 CA LYS A 6 -13.607 -2.385 1.777 1.00 0.00 C ATOM 91 C LYS A 6 -12.408 -1.633 1.170 1.00 0.00 C ATOM 92 O LYS A 6 -11.287 -2.086 1.315 1.00 0.00 O ATOM 93 CB LYS A 6 -14.078 -3.512 0.850 1.00 0.00 C ATOM 94 CG LYS A 6 -13.193 -4.745 1.061 1.00 0.00 C ATOM 95 CD LYS A 6 -13.803 -5.963 0.363 1.00 0.00 C ATOM 96 CE LYS A 6 -13.219 -7.246 0.969 1.00 0.00 C ATOM 97 NZ LYS A 6 -12.977 -8.177 -0.172 1.00 0.00 N ATOM 0 H LYS A 6 -15.468 -1.507 1.207 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.272 -2.786 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.119 -3.758 1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.028 -3.188 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.194 -4.555 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.084 -4.945 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.887 -5.955 0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.594 -5.925 -0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.292 -7.037 1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.910 -7.685 1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.578 -9.068 0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.875 -8.370 -0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.308 -7.742 -0.839 1.00 0.00 H new ATOM 111 N LEU A 7 -12.628 -0.516 0.506 1.00 0.00 N ATOM 112 CA LEU A 7 -11.527 0.285 -0.118 1.00 0.00 C ATOM 113 C LEU A 7 -10.526 0.733 0.951 1.00 0.00 C ATOM 114 O LEU A 7 -9.354 0.696 0.669 1.00 0.00 O ATOM 115 CB LEU A 7 -12.181 1.497 -0.805 1.00 0.00 C ATOM 116 CG LEU A 7 -11.132 2.481 -1.351 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.607 3.090 -2.672 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.901 3.622 -0.353 1.00 0.00 C ATOM 0 H LEU A 7 -13.557 -0.118 0.369 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.975 -0.309 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.816 1.153 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.827 2.012 -0.094 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.206 1.928 -1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.853 3.784 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.763 2.297 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.543 3.624 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.156 4.310 -0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.837 4.156 -0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.545 3.212 0.592 1.00 0.00 H new ATOM 130 N GLU A 8 -10.939 1.139 2.132 1.00 0.00 N ATOM 131 CA GLU A 8 -9.951 1.574 3.178 1.00 0.00 C ATOM 132 C GLU A 8 -8.962 0.432 3.464 1.00 0.00 C ATOM 133 O GLU A 8 -7.761 0.628 3.382 1.00 0.00 O ATOM 134 CB GLU A 8 -10.760 1.944 4.428 1.00 0.00 C ATOM 135 CG GLU A 8 -11.044 3.452 4.434 1.00 0.00 C ATOM 136 CD GLU A 8 -10.635 4.077 5.773 1.00 0.00 C ATOM 137 OE1 GLU A 8 -9.467 3.987 6.118 1.00 0.00 O ATOM 138 OE2 GLU A 8 -11.492 4.641 6.437 1.00 0.00 O ATOM 0 H GLU A 8 -11.917 1.188 2.417 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.364 2.431 2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.697 1.388 4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.208 1.665 5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.499 3.933 3.622 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.105 3.628 4.254 1.00 0.00 H new ATOM 145 N VAL A 9 -9.461 -0.744 3.780 1.00 0.00 N ATOM 146 CA VAL A 9 -8.580 -1.925 4.062 1.00 0.00 C ATOM 147 C VAL A 9 -7.758 -2.218 2.794 1.00 0.00 C ATOM 148 O VAL A 9 -6.570 -2.469 2.873 1.00 0.00 O ATOM 149 CB VAL A 9 -9.520 -3.090 4.424 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.753 -4.415 4.505 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.160 -2.825 5.790 1.00 0.00 C ATOM 0 H VAL A 9 -10.460 -0.937 3.855 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.880 -1.757 4.881 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.280 -3.162 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.442 -5.219 4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.291 -4.627 3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.980 -4.342 5.270 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.825 -3.650 6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.380 -2.739 6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.731 -1.897 5.751 1.00 0.00 H new ATOM 161 N PHE A 10 -8.392 -2.172 1.643 1.00 0.00 N ATOM 162 CA PHE A 10 -7.701 -2.427 0.339 1.00 0.00 C ATOM 163 C PHE A 10 -6.597 -1.373 0.132 1.00 0.00 C ATOM 164 O PHE A 10 -5.471 -1.704 -0.189 1.00 0.00 O ATOM 165 CB PHE A 10 -8.807 -2.288 -0.723 1.00 0.00 C ATOM 166 CG PHE A 10 -8.225 -2.055 -2.100 1.00 0.00 C ATOM 167 CD1 PHE A 10 -7.517 -3.073 -2.748 1.00 0.00 C ATOM 168 CD2 PHE A 10 -8.397 -0.813 -2.722 1.00 0.00 C ATOM 169 CE1 PHE A 10 -6.980 -2.850 -4.021 1.00 0.00 C ATOM 170 CE2 PHE A 10 -7.860 -0.590 -3.995 1.00 0.00 C ATOM 171 CZ PHE A 10 -7.151 -1.608 -4.645 1.00 0.00 C ATOM 0 H PHE A 10 -9.386 -1.962 1.554 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.222 -3.405 0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -9.419 -3.190 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.464 -1.460 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.385 -4.030 -2.266 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.943 -0.028 -2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.434 -3.636 -4.522 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.992 0.368 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.736 -1.435 -5.627 1.00 0.00 H new ATOM 181 N TRP A 11 -6.945 -0.121 0.317 1.00 0.00 N ATOM 182 CA TRP A 11 -6.013 1.037 0.158 1.00 0.00 C ATOM 183 C TRP A 11 -4.773 0.889 1.040 1.00 0.00 C ATOM 184 O TRP A 11 -3.679 0.994 0.529 1.00 0.00 O ATOM 185 CB TRP A 11 -6.803 2.285 0.571 1.00 0.00 C ATOM 186 CG TRP A 11 -6.249 3.498 -0.097 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.426 3.792 -1.401 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.445 4.576 0.465 1.00 0.00 C ATOM 189 NE1 TRP A 11 -5.787 4.981 -1.685 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.168 5.504 -0.569 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.937 4.841 1.748 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.412 6.653 -0.335 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -4.176 5.994 1.986 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.914 6.899 0.948 1.00 0.00 C ATOM 0 H TRP A 11 -7.889 0.155 0.586 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.659 1.099 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.853 2.163 0.304 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.761 2.407 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.979 3.193 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.774 5.419 -2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.134 4.152 2.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.213 7.347 -1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.789 6.186 2.976 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.328 7.786 1.139 1.00 0.00 H new ATOM 205 N ALA A 12 -4.932 0.653 2.323 1.00 0.00 N ATOM 206 CA ALA A 12 -3.749 0.500 3.231 1.00 0.00 C ATOM 207 C ALA A 12 -2.835 -0.638 2.753 1.00 0.00 C ATOM 208 O ALA A 12 -1.629 -0.490 2.776 1.00 0.00 O ATOM 209 CB ALA A 12 -4.293 0.199 4.630 1.00 0.00 C ATOM 0 H ALA A 12 -5.838 0.559 2.782 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.150 1.411 3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.462 0.080 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.926 1.023 4.959 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.878 -0.720 4.603 1.00 0.00 H new ATOM 215 N LYS A 13 -3.397 -1.746 2.321 1.00 0.00 N ATOM 216 CA LYS A 13 -2.575 -2.899 1.828 1.00 0.00 C ATOM 217 C LYS A 13 -1.780 -2.445 0.594 1.00 0.00 C ATOM 218 O LYS A 13 -0.603 -2.731 0.475 1.00 0.00 O ATOM 219 CB LYS A 13 -3.575 -4.010 1.480 1.00 0.00 C ATOM 220 CG LYS A 13 -2.837 -5.322 1.186 1.00 0.00 C ATOM 221 CD LYS A 13 -3.162 -5.809 -0.231 1.00 0.00 C ATOM 222 CE LYS A 13 -4.457 -6.632 -0.228 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.054 -8.059 -0.041 1.00 0.00 N ATOM 0 H LYS A 13 -4.405 -1.901 2.289 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.857 -3.257 2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.270 -4.154 2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.167 -3.716 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.762 -5.174 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.125 -6.080 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.267 -4.956 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.340 -6.414 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.120 -6.308 0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.001 -6.502 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.902 -8.661 -0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.432 -8.349 -0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.547 -8.161 0.861 1.00 0.00 H new ATOM 237 N HIS A 14 -2.421 -1.734 -0.306 1.00 0.00 N ATOM 238 CA HIS A 14 -1.739 -1.231 -1.540 1.00 0.00 C ATOM 239 C HIS A 14 -0.743 -0.126 -1.150 1.00 0.00 C ATOM 240 O HIS A 14 0.377 -0.108 -1.627 1.00 0.00 O ATOM 241 CB HIS A 14 -2.856 -0.678 -2.435 1.00 0.00 C ATOM 242 CG HIS A 14 -2.441 -0.733 -3.879 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.158 -1.449 -4.825 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.387 -0.167 -4.556 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.534 -1.298 -6.006 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.449 -0.527 -5.900 1.00 0.00 N ATOM 0 H HIS A 14 -3.406 -1.478 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.178 -2.009 -2.058 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.768 -1.256 -2.289 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.082 0.350 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.627 0.461 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.870 -1.746 -6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.804 -0.259 -6.644 1.00 0.00 H new ATOM 254 N MET A 15 -1.152 0.780 -0.288 1.00 0.00 N ATOM 255 CA MET A 15 -0.266 1.899 0.167 1.00 0.00 C ATOM 256 C MET A 15 0.954 1.319 0.890 1.00 0.00 C ATOM 257 O MET A 15 2.066 1.714 0.595 1.00 0.00 O ATOM 258 CB MET A 15 -1.099 2.787 1.105 1.00 0.00 C ATOM 259 CG MET A 15 -1.280 4.180 0.496 1.00 0.00 C ATOM 260 SD MET A 15 0.018 5.291 1.099 1.00 0.00 S ATOM 261 CE MET A 15 1.215 5.005 -0.228 1.00 0.00 C ATOM 0 H MET A 15 -2.084 0.788 0.127 1.00 0.00 H new ATOM 0 HA MET A 15 0.098 2.490 -0.673 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.073 2.330 1.280 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.606 2.867 2.074 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.242 4.119 -0.592 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.261 4.576 0.759 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.766 5.925 -0.426 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.912 4.222 0.073 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.690 4.695 -1.131 1.00 0.00 H new ATOM 271 N TRP A 16 0.764 0.394 1.809 1.00 0.00 N ATOM 272 CA TRP A 16 1.923 -0.215 2.536 1.00 0.00 C ATOM 273 C TRP A 16 2.839 -0.916 1.529 1.00 0.00 C ATOM 274 O TRP A 16 4.037 -0.928 1.731 1.00 0.00 O ATOM 275 CB TRP A 16 1.375 -1.196 3.581 1.00 0.00 C ATOM 276 CG TRP A 16 2.188 -1.118 4.837 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.616 -2.183 5.550 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.678 0.061 5.543 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.333 -1.739 6.646 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.401 -0.361 6.685 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.565 1.438 5.302 1.00 0.00 C ATOM 282 CZ2 TRP A 16 3.990 0.560 7.557 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.154 2.365 6.172 1.00 0.00 C ATOM 284 CH2 TRP A 16 3.865 1.929 7.297 1.00 0.00 C ATOM 0 H TRP A 16 -0.150 0.036 2.085 1.00 0.00 H new ATOM 0 HA TRP A 16 2.511 0.548 3.046 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.333 -0.963 3.798 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.399 -2.211 3.186 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.428 -3.217 5.303 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.759 -2.354 7.340 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.019 1.787 4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.536 0.218 8.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.059 3.422 5.974 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.316 2.649 7.963 1.00 0.00 H new ATOM 295 N ASN A 17 2.300 -1.473 0.462 1.00 0.00 N ATOM 296 CA ASN A 17 3.149 -2.154 -0.565 1.00 0.00 C ATOM 297 C ASN A 17 4.074 -1.084 -1.160 1.00 0.00 C ATOM 298 O ASN A 17 5.253 -1.327 -1.332 1.00 0.00 O ATOM 299 CB ASN A 17 2.192 -2.720 -1.625 1.00 0.00 C ATOM 300 CG ASN A 17 2.927 -3.544 -2.692 1.00 0.00 C ATOM 301 OD1 ASN A 17 4.022 -3.219 -3.109 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.365 -4.620 -3.175 1.00 0.00 N ATOM 0 H ASN A 17 1.300 -1.482 0.262 1.00 0.00 H new ATOM 0 HA ASN A 17 3.756 -2.964 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.443 -3.345 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.659 -1.900 -2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.844 -5.170 -3.888 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.447 -4.910 -2.839 1.00 0.00 H new ATOM 309 N PHE A 18 3.542 0.086 -1.450 1.00 0.00 N ATOM 310 CA PHE A 18 4.367 1.198 -2.016 1.00 0.00 C ATOM 311 C PHE A 18 5.480 1.502 -1.000 1.00 0.00 C ATOM 312 O PHE A 18 6.626 1.651 -1.370 1.00 0.00 O ATOM 313 CB PHE A 18 3.424 2.399 -2.180 1.00 0.00 C ATOM 314 CG PHE A 18 4.126 3.496 -2.949 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.210 3.434 -4.346 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.696 4.575 -2.262 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.863 4.449 -5.054 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.348 5.591 -2.971 1.00 0.00 C ATOM 319 CZ PHE A 18 5.432 5.528 -4.367 1.00 0.00 C ATOM 0 H PHE A 18 2.557 0.316 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 18 4.822 0.955 -2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.519 2.094 -2.706 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.115 2.768 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.771 2.602 -4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.633 4.623 -1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.928 4.400 -6.131 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.786 6.424 -2.441 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.936 6.311 -4.914 1.00 0.00 H new ATOM 329 N ILE A 19 5.134 1.579 0.266 1.00 0.00 N ATOM 330 CA ILE A 19 6.131 1.858 1.348 1.00 0.00 C ATOM 331 C ILE A 19 7.115 0.680 1.455 1.00 0.00 C ATOM 332 O ILE A 19 8.302 0.907 1.570 1.00 0.00 O ATOM 333 CB ILE A 19 5.286 2.086 2.618 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.771 3.531 2.605 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.082 1.842 3.908 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.258 3.562 2.830 1.00 0.00 C ATOM 0 H ILE A 19 4.178 1.457 0.600 1.00 0.00 H new ATOM 0 HA ILE A 19 6.755 2.732 1.163 1.00 0.00 H new ATOM 0 HB ILE A 19 4.463 1.371 2.609 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.272 4.109 3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.013 4.001 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.439 2.017 4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.441 0.813 3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.932 2.523 3.945 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.909 4.595 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.761 3.002 2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.024 3.112 3.795 1.00 0.00 H new ATOM 348 N SER A 20 6.644 -0.548 1.409 1.00 0.00 N ATOM 349 CA SER A 20 7.551 -1.739 1.500 1.00 0.00 C ATOM 350 C SER A 20 8.464 -1.791 0.266 1.00 0.00 C ATOM 351 O SER A 20 9.655 -2.004 0.404 1.00 0.00 O ATOM 352 CB SER A 20 6.639 -2.969 1.569 1.00 0.00 C ATOM 353 OG SER A 20 7.342 -4.050 2.169 1.00 0.00 O ATOM 0 H SER A 20 5.655 -0.777 1.311 1.00 0.00 H new ATOM 0 HA SER A 20 8.198 -1.694 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.744 -2.739 2.147 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.310 -3.247 0.568 1.00 0.00 H new ATOM 0 HG SER A 20 6.758 -4.835 2.214 1.00 0.00 H new ATOM 359 N GLY A 21 7.924 -1.592 -0.916 1.00 0.00 N ATOM 360 CA GLY A 21 8.735 -1.613 -2.171 1.00 0.00 C ATOM 361 C GLY A 21 9.753 -0.467 -2.124 1.00 0.00 C ATOM 362 O GLY A 21 10.919 -0.673 -2.406 1.00 0.00 O ATOM 0 H GLY A 21 6.931 -1.412 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.248 -2.569 -2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.087 -1.506 -3.041 1.00 0.00 H new ATOM 366 N ILE A 22 9.321 0.722 -1.764 1.00 0.00 N ATOM 367 CA ILE A 22 10.247 1.899 -1.679 1.00 0.00 C ATOM 368 C ILE A 22 11.292 1.626 -0.586 1.00 0.00 C ATOM 369 O ILE A 22 12.462 1.875 -0.805 1.00 0.00 O ATOM 370 CB ILE A 22 9.368 3.128 -1.374 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.599 3.542 -2.640 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.191 4.316 -0.856 1.00 0.00 C ATOM 373 CD1 ILE A 22 9.517 4.166 -3.701 1.00 0.00 C ATOM 0 H ILE A 22 8.352 0.928 -1.522 1.00 0.00 H new ATOM 0 HA ILE A 22 10.797 2.078 -2.603 1.00 0.00 H new ATOM 0 HB ILE A 22 8.670 2.845 -0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.101 2.669 -3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.820 4.255 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.528 5.158 -0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.704 4.031 0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.926 4.604 -1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.928 4.442 -4.575 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.995 5.055 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.281 3.444 -3.991 1.00 0.00 H new ATOM 385 N GLN A 23 10.885 1.116 0.557 1.00 0.00 N ATOM 386 CA GLN A 23 11.836 0.807 1.675 1.00 0.00 C ATOM 387 C GLN A 23 12.903 -0.197 1.218 1.00 0.00 C ATOM 388 O GLN A 23 14.059 -0.071 1.580 1.00 0.00 O ATOM 389 CB GLN A 23 10.990 0.222 2.813 1.00 0.00 C ATOM 390 CG GLN A 23 11.675 0.415 4.169 1.00 0.00 C ATOM 391 CD GLN A 23 10.905 1.452 4.995 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.740 1.266 5.286 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.495 2.545 5.391 1.00 0.00 N ATOM 0 H GLN A 23 9.911 0.897 0.764 1.00 0.00 H new ATOM 0 HA GLN A 23 12.365 1.703 2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.011 0.702 2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.822 -0.840 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.716 -0.533 4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.704 0.743 4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.473 2.712 5.153 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.979 3.233 5.939 1.00 0.00 H new ATOM 402 N TYR A 24 12.511 -1.170 0.430 1.00 0.00 N ATOM 403 CA TYR A 24 13.457 -2.207 -0.089 1.00 0.00 C ATOM 404 C TYR A 24 14.544 -1.509 -0.914 1.00 0.00 C ATOM 405 O TYR A 24 15.717 -1.737 -0.698 1.00 0.00 O ATOM 406 CB TYR A 24 12.626 -3.155 -0.966 1.00 0.00 C ATOM 407 CG TYR A 24 13.458 -4.347 -1.384 1.00 0.00 C ATOM 408 CD1 TYR A 24 13.497 -5.486 -0.573 1.00 0.00 C ATOM 409 CD2 TYR A 24 14.190 -4.313 -2.579 1.00 0.00 C ATOM 410 CE1 TYR A 24 14.265 -6.592 -0.955 1.00 0.00 C ATOM 411 CE2 TYR A 24 14.959 -5.420 -2.960 1.00 0.00 C ATOM 412 CZ TYR A 24 14.997 -6.559 -2.148 1.00 0.00 C ATOM 413 OH TYR A 24 15.754 -7.650 -2.522 1.00 0.00 O ATOM 0 H TYR A 24 11.548 -1.291 0.117 1.00 0.00 H new ATOM 0 HA TYR A 24 13.944 -2.764 0.711 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.746 -3.491 -0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.268 -2.625 -1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.934 -5.512 0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 24 14.161 -3.434 -3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.293 -7.472 -0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.523 -5.394 -3.881 1.00 0.00 H new ATOM 0 HH TYR A 24 16.198 -7.463 -3.375 1.00 0.00 H new ATOM 423 N LEU A 25 14.151 -0.665 -1.840 1.00 0.00 N ATOM 424 CA LEU A 25 15.144 0.067 -2.688 1.00 0.00 C ATOM 425 C LEU A 25 15.900 1.093 -1.835 1.00 0.00 C ATOM 426 O LEU A 25 17.106 1.199 -1.948 1.00 0.00 O ATOM 427 CB LEU A 25 14.342 0.748 -3.802 1.00 0.00 C ATOM 428 CG LEU A 25 14.268 -0.168 -5.029 1.00 0.00 C ATOM 429 CD1 LEU A 25 13.007 -1.034 -4.963 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.228 0.678 -6.305 1.00 0.00 C ATOM 0 H LEU A 25 13.175 -0.451 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 25 15.890 -0.604 -3.113 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.337 0.979 -3.449 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.810 1.695 -4.072 1.00 0.00 H new ATOM 0 HG LEU A 25 15.149 -0.810 -5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.964 -1.681 -5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.032 -1.646 -4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.126 -0.393 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.175 0.023 -7.174 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.351 1.325 -6.285 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.129 1.289 -6.365 1.00 0.00 H new ATOM 442 N ALA A 26 15.206 1.827 -0.993 1.00 0.00 N ATOM 443 CA ALA A 26 15.866 2.847 -0.114 1.00 0.00 C ATOM 444 C ALA A 26 16.920 2.185 0.788 1.00 0.00 C ATOM 445 O ALA A 26 17.927 2.795 1.097 1.00 0.00 O ATOM 446 CB ALA A 26 14.751 3.468 0.734 1.00 0.00 C ATOM 0 H ALA A 26 14.195 1.760 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 26 16.382 3.602 -0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 26 15.175 4.222 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.013 3.933 0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 26 14.270 2.691 1.329 1.00 0.00 H new ATOM 452 N GLY A 27 16.694 0.958 1.204 1.00 0.00 N ATOM 453 CA GLY A 27 17.658 0.228 2.080 1.00 0.00 C ATOM 454 C GLY A 27 18.652 -0.597 1.251 1.00 0.00 C ATOM 455 O GLY A 27 19.759 -0.817 1.705 1.00 0.00 O ATOM 0 H GLY A 27 15.859 0.423 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 27 18.202 0.941 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 27 17.112 -0.430 2.756 1.00 0.00 H new ATOM 459 N LEU A 28 18.292 -1.051 0.068 1.00 0.00 N ATOM 460 CA LEU A 28 19.232 -1.862 -0.774 1.00 0.00 C ATOM 461 C LEU A 28 19.863 -1.025 -1.903 1.00 0.00 C ATOM 462 O LEU A 28 20.200 -1.563 -2.943 1.00 0.00 O ATOM 463 CB LEU A 28 18.376 -3.008 -1.334 1.00 0.00 C ATOM 464 CG LEU A 28 19.239 -4.250 -1.583 1.00 0.00 C ATOM 465 CD1 LEU A 28 18.859 -5.353 -0.593 1.00 0.00 C ATOM 466 CD2 LEU A 28 19.016 -4.761 -3.011 1.00 0.00 C ATOM 0 H LEU A 28 17.376 -0.891 -0.352 1.00 0.00 H new ATOM 0 HA LEU A 28 20.076 -2.230 -0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 17.576 -3.248 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.902 -2.695 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 28 20.287 -3.983 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 19.476 -6.233 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 28 19.022 -5.000 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 28 17.808 -5.613 -0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.632 -5.644 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.966 -5.020 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.291 -3.983 -3.723 1.00 0.00 H new ATOM 478 N SER A 29 20.030 0.267 -1.720 1.00 0.00 N ATOM 479 CA SER A 29 20.640 1.132 -2.781 1.00 0.00 C ATOM 480 C SER A 29 22.168 1.177 -2.627 1.00 0.00 C ATOM 481 O SER A 29 22.669 1.460 -1.553 1.00 0.00 O ATOM 482 CB SER A 29 20.026 2.530 -2.621 1.00 0.00 C ATOM 483 OG SER A 29 20.094 2.958 -1.263 1.00 0.00 O ATOM 0 H SER A 29 19.765 0.763 -0.869 1.00 0.00 H new ATOM 0 HA SER A 29 20.435 0.736 -3.776 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.554 3.240 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.987 2.516 -2.952 1.00 0.00 H new ATOM 0 HG SER A 29 20.950 2.681 -0.875 1.00 0.00 H new ATOM 489 N THR A 30 22.891 0.900 -3.687 1.00 0.00 N ATOM 490 CA THR A 30 24.389 0.913 -3.646 1.00 0.00 C ATOM 491 C THR A 30 24.964 1.917 -4.657 1.00 0.00 C ATOM 492 O THR A 30 24.578 1.883 -5.817 1.00 0.00 O ATOM 493 CB THR A 30 24.841 -0.521 -3.970 1.00 0.00 C ATOM 494 OG1 THR A 30 24.111 -1.041 -5.076 1.00 0.00 O ATOM 495 CG2 THR A 30 24.630 -1.428 -2.754 1.00 0.00 C ATOM 496 OXT THR A 30 25.794 2.713 -4.250 1.00 0.00 O ATOM 0 H THR A 30 22.497 0.661 -4.597 1.00 0.00 H new ATOM 0 HA THR A 30 24.751 1.227 -2.667 1.00 0.00 H new ATOM 0 HB THR A 30 25.900 -0.493 -4.225 1.00 0.00 H new ATOM 0 HG1 THR A 30 23.970 -0.332 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 30 24.953 -2.441 -2.995 1.00 0.00 H new ATOM 0 HG22 THR A 30 25.213 -1.051 -1.914 1.00 0.00 H new ATOM 0 HG23 THR A 30 23.573 -1.439 -2.487 1.00 0.00 H new TER 504 THR A 30