USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 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 Set 1.1: A 2 THR OG1 : rot -132:sc= 0.0491 USER MOD Set 1.2: A 3 ASN : amide:sc= 0.0492 K(o=0.098,f=-1.4) USER MOD Single : A 1 GLN : amide:sc= -0.145 K(o=-0.14,f=-5.1!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.073) 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= -0.0645 X(o=-0.064,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= -1.48 (180deg=-1.48) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0165 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.020 1.587 1.969 1.00 0.00 N ATOM 2 CA GLN A 1 21.406 2.088 0.701 1.00 0.00 C ATOM 3 C GLN A 1 21.625 1.069 -0.422 1.00 0.00 C ATOM 4 O GLN A 1 22.710 0.936 -0.955 1.00 0.00 O ATOM 5 CB GLN A 1 22.076 3.432 0.383 1.00 0.00 C ATOM 6 CG GLN A 1 21.320 4.585 1.054 1.00 0.00 C ATOM 7 CD GLN A 1 20.081 4.943 0.228 1.00 0.00 C ATOM 8 OE1 GLN A 1 19.035 4.350 0.404 1.00 0.00 O ATOM 9 NE2 GLN A 1 20.147 5.887 -0.671 1.00 0.00 N ATOM 0 H1 GLN A 1 21.868 2.283 2.727 1.00 0.00 H new ATOM 0 H2 GLN A 1 21.579 0.683 2.235 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.041 1.446 1.828 1.00 0.00 H new ATOM 0 HA GLN A 1 20.329 2.224 0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 1 23.110 3.419 0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 1 22.101 3.586 -0.696 1.00 0.00 H new ATOM 0 HG2 GLN A 1 21.025 4.300 2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 1 21.971 5.454 1.146 1.00 0.00 H new ATOM 0 HE21 GLN A 1 21.023 6.387 -0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 1 19.323 6.124 -1.223 1.00 0.00 H new ATOM 20 N THR A 2 20.579 0.357 -0.761 1.00 0.00 N ATOM 21 CA THR A 2 20.628 -0.682 -1.836 1.00 0.00 C ATOM 22 C THR A 2 19.205 -0.874 -2.387 1.00 0.00 C ATOM 23 O THR A 2 18.616 0.067 -2.886 1.00 0.00 O ATOM 24 CB THR A 2 21.241 -1.929 -1.157 1.00 0.00 C ATOM 25 OG1 THR A 2 21.156 -3.049 -2.029 1.00 0.00 O ATOM 26 CG2 THR A 2 20.550 -2.279 0.171 1.00 0.00 C ATOM 0 H THR A 2 19.664 0.457 -0.322 1.00 0.00 H new ATOM 0 HA THR A 2 21.237 -0.425 -2.703 1.00 0.00 H new ATOM 0 HB THR A 2 22.282 -1.689 -0.940 1.00 0.00 H new ATOM 0 HG1 THR A 2 20.798 -3.819 -1.539 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.020 -3.162 0.604 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.645 -1.442 0.862 1.00 0.00 H new ATOM 0 HG23 THR A 2 19.495 -2.482 -0.010 1.00 0.00 H new ATOM 34 N ASN A 3 18.652 -2.056 -2.297 1.00 0.00 N ATOM 35 CA ASN A 3 17.266 -2.332 -2.796 1.00 0.00 C ATOM 36 C ASN A 3 16.205 -1.732 -1.861 1.00 0.00 C ATOM 37 O ASN A 3 15.056 -1.632 -2.251 1.00 0.00 O ATOM 38 CB ASN A 3 17.133 -3.857 -2.903 1.00 0.00 C ATOM 39 CG ASN A 3 17.083 -4.490 -1.507 1.00 0.00 C ATOM 40 OD1 ASN A 3 18.096 -4.625 -0.851 1.00 0.00 O ATOM 41 ND2 ASN A 3 15.941 -4.883 -1.019 1.00 0.00 N ATOM 0 H ASN A 3 19.116 -2.866 -1.887 1.00 0.00 H new ATOM 0 HA ASN A 3 17.102 -1.865 -3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 3 16.229 -4.111 -3.457 1.00 0.00 H new ATOM 0 HB3 ASN A 3 17.975 -4.263 -3.463 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.900 -5.302 -0.090 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.087 -4.772 -1.566 1.00 0.00 H new ATOM 48 N TRP A 4 16.582 -1.338 -0.661 1.00 0.00 N ATOM 49 CA TRP A 4 15.623 -0.732 0.317 1.00 0.00 C ATOM 50 C TRP A 4 14.957 0.482 -0.339 1.00 0.00 C ATOM 51 O TRP A 4 13.757 0.622 -0.231 1.00 0.00 O ATOM 52 CB TRP A 4 16.435 -0.308 1.547 1.00 0.00 C ATOM 53 CG TRP A 4 16.381 -1.375 2.595 1.00 0.00 C ATOM 54 CD1 TRP A 4 17.361 -2.276 2.835 1.00 0.00 C ATOM 55 CD2 TRP A 4 15.313 -1.668 3.545 1.00 0.00 C ATOM 56 NE1 TRP A 4 16.967 -3.102 3.869 1.00 0.00 N ATOM 57 CE2 TRP A 4 15.712 -2.769 4.342 1.00 0.00 C ATOM 58 CE3 TRP A 4 14.053 -1.094 3.792 1.00 0.00 C ATOM 59 CZ2 TRP A 4 14.886 -3.281 5.348 1.00 0.00 C ATOM 60 CZ3 TRP A 4 13.223 -1.605 4.800 1.00 0.00 C ATOM 61 CH2 TRP A 4 13.637 -2.695 5.576 1.00 0.00 C ATOM 0 H TRP A 4 17.538 -1.415 -0.315 1.00 0.00 H new ATOM 0 HA TRP A 4 14.845 -1.435 0.613 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.470 -0.121 1.261 1.00 0.00 H new ATOM 0 HB3 TRP A 4 16.041 0.626 1.948 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.299 -2.339 2.304 1.00 0.00 H new ATOM 0 HE1 TRP A 4 17.534 -3.865 4.239 1.00 0.00 H new ATOM 0 HE3 TRP A 4 13.722 -0.253 3.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.210 -4.122 5.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 12.258 -1.155 4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 4 12.992 -3.083 6.350 1.00 0.00 H new ATOM 72 N GLN A 5 15.718 1.323 -1.012 1.00 0.00 N ATOM 73 CA GLN A 5 15.150 2.530 -1.703 1.00 0.00 C ATOM 74 C GLN A 5 14.012 2.066 -2.629 1.00 0.00 C ATOM 75 O GLN A 5 12.933 2.635 -2.622 1.00 0.00 O ATOM 76 CB GLN A 5 16.299 3.138 -2.523 1.00 0.00 C ATOM 77 CG GLN A 5 16.934 4.319 -1.780 1.00 0.00 C ATOM 78 CD GLN A 5 16.401 5.649 -2.325 1.00 0.00 C ATOM 79 OE1 GLN A 5 16.578 5.962 -3.486 1.00 0.00 O ATOM 80 NE2 GLN A 5 15.750 6.461 -1.538 1.00 0.00 N ATOM 0 H GLN A 5 16.728 1.219 -1.112 1.00 0.00 H new ATOM 0 HA GLN A 5 14.750 3.264 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 5 17.055 2.377 -2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.924 3.471 -3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.718 4.244 -0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.018 4.284 -1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 5 15.595 6.210 -0.562 1.00 0.00 H new ATOM 0 HE22 GLN A 5 15.396 7.347 -1.899 1.00 0.00 H new ATOM 89 N LYS A 6 14.257 1.029 -3.402 1.00 0.00 N ATOM 90 CA LYS A 6 13.224 0.473 -4.336 1.00 0.00 C ATOM 91 C LYS A 6 12.098 -0.184 -3.517 1.00 0.00 C ATOM 92 O LYS A 6 10.937 -0.058 -3.858 1.00 0.00 O ATOM 93 CB LYS A 6 13.943 -0.574 -5.200 1.00 0.00 C ATOM 94 CG LYS A 6 14.630 0.094 -6.397 1.00 0.00 C ATOM 95 CD LYS A 6 14.943 -0.954 -7.474 1.00 0.00 C ATOM 96 CE LYS A 6 16.316 -0.689 -8.110 1.00 0.00 C ATOM 97 NZ LYS A 6 16.057 -0.027 -9.423 1.00 0.00 N ATOM 0 H LYS A 6 15.150 0.536 -3.423 1.00 0.00 H new ATOM 0 HA LYS A 6 12.777 1.248 -4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.682 -1.104 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.227 -1.316 -5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.986 0.871 -6.810 1.00 0.00 H new ATOM 0 HG3 LYS A 6 15.550 0.581 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 14.928 -1.951 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 6 14.171 -0.934 -8.243 1.00 0.00 H new ATOM 0 HE2 LYS A 6 16.924 -0.052 -7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.866 -1.620 -8.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.962 0.174 -9.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.486 -0.656 -10.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.543 0.863 -9.267 1.00 0.00 H new ATOM 111 N LEU A 7 12.446 -0.870 -2.449 1.00 0.00 N ATOM 112 CA LEU A 7 11.449 -1.553 -1.566 1.00 0.00 C ATOM 113 C LEU A 7 10.533 -0.531 -0.881 1.00 0.00 C ATOM 114 O LEU A 7 9.367 -0.818 -0.715 1.00 0.00 O ATOM 115 CB LEU A 7 12.267 -2.328 -0.527 1.00 0.00 C ATOM 116 CG LEU A 7 11.371 -3.284 0.266 1.00 0.00 C ATOM 117 CD1 LEU A 7 11.163 -4.581 -0.521 1.00 0.00 C ATOM 118 CD2 LEU A 7 12.037 -3.596 1.610 1.00 0.00 C ATOM 0 H LEU A 7 13.413 -0.986 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 7 10.802 -2.216 -2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.056 -2.891 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.754 -1.630 0.154 1.00 0.00 H new ATOM 0 HG LEU A 7 10.401 -2.816 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.525 -5.255 0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.689 -4.355 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.127 -5.058 -0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.405 -4.276 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.007 -4.062 1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.174 -2.672 2.171 1.00 0.00 H new ATOM 130 N GLU A 8 11.028 0.625 -0.496 1.00 0.00 N ATOM 131 CA GLU A 8 10.166 1.655 0.170 1.00 0.00 C ATOM 132 C GLU A 8 9.136 2.157 -0.851 1.00 0.00 C ATOM 133 O GLU A 8 7.972 2.288 -0.522 1.00 0.00 O ATOM 134 CB GLU A 8 11.095 2.777 0.653 1.00 0.00 C ATOM 135 CG GLU A 8 12.014 2.263 1.772 1.00 0.00 C ATOM 136 CD GLU A 8 11.287 2.221 3.119 1.00 0.00 C ATOM 137 OE1 GLU A 8 10.573 1.261 3.364 1.00 0.00 O ATOM 138 OE2 GLU A 8 11.462 3.153 3.885 1.00 0.00 O ATOM 0 H GLU A 8 12.003 0.900 -0.617 1.00 0.00 H new ATOM 0 HA GLU A 8 9.619 1.256 1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 8 11.695 3.145 -0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.503 3.617 1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.373 1.265 1.520 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.890 2.907 1.850 1.00 0.00 H new ATOM 145 N VAL A 9 9.550 2.414 -2.075 1.00 0.00 N ATOM 146 CA VAL A 9 8.601 2.885 -3.137 1.00 0.00 C ATOM 147 C VAL A 9 7.624 1.722 -3.378 1.00 0.00 C ATOM 148 O VAL A 9 6.425 1.919 -3.451 1.00 0.00 O ATOM 149 CB VAL A 9 9.445 3.193 -4.386 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.549 3.553 -5.576 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.372 4.381 -4.113 1.00 0.00 C ATOM 0 H VAL A 9 10.517 2.315 -2.384 1.00 0.00 H new ATOM 0 HA VAL A 9 8.039 3.780 -2.869 1.00 0.00 H new ATOM 0 HB VAL A 9 10.026 2.301 -4.621 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.169 3.767 -6.447 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.886 2.717 -5.799 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.954 4.432 -5.330 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.965 4.591 -5.003 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.775 5.257 -3.859 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.036 4.141 -3.283 1.00 0.00 H new ATOM 161 N PHE A 10 8.156 0.520 -3.479 1.00 0.00 N ATOM 162 CA PHE A 10 7.326 -0.708 -3.694 1.00 0.00 C ATOM 163 C PHE A 10 6.335 -0.822 -2.524 1.00 0.00 C ATOM 164 O PHE A 10 5.163 -1.076 -2.727 1.00 0.00 O ATOM 165 CB PHE A 10 8.324 -1.880 -3.690 1.00 0.00 C ATOM 166 CG PHE A 10 7.617 -3.193 -3.429 1.00 0.00 C ATOM 167 CD1 PHE A 10 6.790 -3.750 -4.409 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.791 -3.846 -2.202 1.00 0.00 C ATOM 169 CE1 PHE A 10 6.134 -4.963 -4.167 1.00 0.00 C ATOM 170 CE2 PHE A 10 7.135 -5.059 -1.959 1.00 0.00 C ATOM 171 CZ PHE A 10 6.307 -5.617 -2.941 1.00 0.00 C ATOM 0 H PHE A 10 9.158 0.340 -3.419 1.00 0.00 H new ATOM 0 HA PHE A 10 6.755 -0.692 -4.622 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.841 -1.925 -4.648 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.083 -1.713 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.657 -3.244 -5.354 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.430 -3.415 -1.445 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.496 -5.393 -4.924 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.268 -5.564 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.801 -6.553 -2.753 1.00 0.00 H new ATOM 181 N TRP A 11 6.822 -0.633 -1.319 1.00 0.00 N ATOM 182 CA TRP A 11 5.987 -0.708 -0.080 1.00 0.00 C ATOM 183 C TRP A 11 4.820 0.275 -0.177 1.00 0.00 C ATOM 184 O TRP A 11 3.686 -0.107 0.030 1.00 0.00 O ATOM 185 CB TRP A 11 6.871 -0.274 1.096 1.00 0.00 C ATOM 186 CG TRP A 11 6.763 -1.208 2.257 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.787 -1.453 3.099 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.637 -2.007 2.733 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.375 -2.355 4.061 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.058 -2.727 3.878 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.313 -2.182 2.293 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.191 -3.587 4.558 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.443 -3.042 2.972 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.878 -3.745 4.102 1.00 0.00 C ATOM 0 H TRP A 11 7.804 -0.422 -1.140 1.00 0.00 H new ATOM 0 HA TRP A 11 5.602 -1.720 0.050 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.909 -0.223 0.768 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.586 0.730 1.411 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.772 -1.014 3.032 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.970 -2.703 4.813 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.964 -1.647 1.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.532 -4.126 5.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.429 -3.164 2.622 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.201 -4.408 4.621 1.00 0.00 H new ATOM 205 N ALA A 12 5.100 1.521 -0.486 1.00 0.00 N ATOM 206 CA ALA A 12 4.019 2.549 -0.599 1.00 0.00 C ATOM 207 C ALA A 12 2.932 2.091 -1.584 1.00 0.00 C ATOM 208 O ALA A 12 1.761 2.293 -1.329 1.00 0.00 O ATOM 209 CB ALA A 12 4.678 3.848 -1.069 1.00 0.00 C ATOM 0 H ALA A 12 6.041 1.871 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 12 3.528 2.699 0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.921 4.626 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.428 4.159 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.155 3.685 -2.036 1.00 0.00 H new ATOM 215 N LYS A 13 3.313 1.475 -2.681 1.00 0.00 N ATOM 216 CA LYS A 13 2.321 0.980 -3.691 1.00 0.00 C ATOM 217 C LYS A 13 1.453 -0.094 -3.013 1.00 0.00 C ATOM 218 O LYS A 13 0.245 -0.094 -3.159 1.00 0.00 O ATOM 219 CB LYS A 13 3.170 0.423 -4.848 1.00 0.00 C ATOM 220 CG LYS A 13 2.324 -0.369 -5.853 1.00 0.00 C ATOM 221 CD LYS A 13 3.238 -1.168 -6.791 1.00 0.00 C ATOM 222 CE LYS A 13 3.652 -2.497 -6.140 1.00 0.00 C ATOM 223 NZ LYS A 13 3.618 -3.530 -7.220 1.00 0.00 N ATOM 0 H LYS A 13 4.287 1.292 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 13 1.642 1.744 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.667 1.246 -5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.952 -0.221 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.652 -1.045 -5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.700 0.312 -6.432 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.722 -1.363 -7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.125 -0.582 -7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.649 -2.422 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.972 -2.760 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.892 -4.453 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.656 -3.592 -7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.282 -3.265 -7.975 1.00 0.00 H new ATOM 237 N HIS A 14 2.068 -0.989 -2.271 1.00 0.00 N ATOM 238 CA HIS A 14 1.318 -2.070 -1.557 1.00 0.00 C ATOM 239 C HIS A 14 0.493 -1.445 -0.422 1.00 0.00 C ATOM 240 O HIS A 14 -0.659 -1.793 -0.245 1.00 0.00 O ATOM 241 CB HIS A 14 2.382 -3.028 -1.006 1.00 0.00 C ATOM 242 CG HIS A 14 1.721 -4.265 -0.463 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.655 -5.444 -1.185 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.091 -4.519 0.731 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.007 -6.346 -0.428 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.641 -5.836 0.750 1.00 0.00 N ATOM 0 H HIS A 14 3.078 -1.014 -2.129 1.00 0.00 H new ATOM 0 HA HIS A 14 0.626 -2.601 -2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.086 -3.297 -1.794 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.956 -2.536 -0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.964 -3.806 1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.807 -7.362 -0.736 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.140 -6.309 1.502 1.00 0.00 H new ATOM 254 N MET A 15 1.069 -0.534 0.332 1.00 0.00 N ATOM 255 CA MET A 15 0.334 0.130 1.454 1.00 0.00 C ATOM 256 C MET A 15 -0.840 0.928 0.872 1.00 0.00 C ATOM 257 O MET A 15 -1.939 0.843 1.387 1.00 0.00 O ATOM 258 CB MET A 15 1.340 1.044 2.165 1.00 0.00 C ATOM 259 CG MET A 15 0.830 1.394 3.568 1.00 0.00 C ATOM 260 SD MET A 15 1.759 0.470 4.819 1.00 0.00 S ATOM 261 CE MET A 15 1.078 -1.171 4.469 1.00 0.00 C ATOM 0 H MET A 15 2.032 -0.220 0.213 1.00 0.00 H new ATOM 0 HA MET A 15 -0.074 -0.588 2.165 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.308 0.548 2.234 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.489 1.955 1.585 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.934 2.465 3.744 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.232 1.160 3.646 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.526 -1.902 5.142 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.002 -1.156 4.617 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.299 -1.444 3.437 1.00 0.00 H new ATOM 271 N TRP A 16 -0.626 1.678 -0.190 1.00 0.00 N ATOM 272 CA TRP A 16 -1.737 2.466 -0.812 1.00 0.00 C ATOM 273 C TRP A 16 -2.746 1.487 -1.420 1.00 0.00 C ATOM 274 O TRP A 16 -3.928 1.769 -1.430 1.00 0.00 O ATOM 275 CB TRP A 16 -1.129 3.393 -1.873 1.00 0.00 C ATOM 276 CG TRP A 16 -1.889 4.683 -1.912 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.301 5.314 -3.034 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.336 5.509 -0.796 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.969 6.472 -2.681 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.018 6.637 -1.311 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.213 5.386 0.597 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -3.560 7.610 -0.465 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.755 6.357 1.449 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.427 7.467 0.921 1.00 0.00 C ATOM 0 H TRP A 16 0.278 1.776 -0.652 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.260 3.078 -0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.080 3.584 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.160 2.912 -2.851 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.135 4.969 -4.044 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.376 7.125 -3.351 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.696 4.535 1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.077 8.464 -0.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.654 6.249 2.519 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.842 8.212 1.583 1.00 0.00 H new ATOM 295 N ASN A 17 -2.293 0.348 -1.903 1.00 0.00 N ATOM 296 CA ASN A 17 -3.209 -0.674 -2.494 1.00 0.00 C ATOM 297 C ASN A 17 -4.114 -1.147 -1.349 1.00 0.00 C ATOM 298 O ASN A 17 -5.311 -1.256 -1.532 1.00 0.00 O ATOM 299 CB ASN A 17 -2.313 -1.799 -3.033 1.00 0.00 C ATOM 300 CG ASN A 17 -3.126 -3.065 -3.319 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.888 -4.096 -2.722 1.00 0.00 O ATOM 302 ND2 ASN A 17 -4.079 -3.050 -4.209 1.00 0.00 N ATOM 0 H ASN A 17 -1.308 0.084 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.833 -0.307 -3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.818 -1.468 -3.946 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.530 -2.022 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.615 -3.897 -4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.289 -2.191 -4.717 1.00 0.00 H new ATOM 309 N PHE A 18 -3.542 -1.400 -0.189 1.00 0.00 N ATOM 310 CA PHE A 18 -4.336 -1.845 0.999 1.00 0.00 C ATOM 311 C PHE A 18 -5.369 -0.740 1.293 1.00 0.00 C ATOM 312 O PHE A 18 -6.531 -1.017 1.524 1.00 0.00 O ATOM 313 CB PHE A 18 -3.316 -1.973 2.141 1.00 0.00 C ATOM 314 CG PHE A 18 -3.994 -2.454 3.404 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.238 -3.818 3.606 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.379 -1.524 4.377 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.867 -4.249 4.780 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.008 -1.955 5.550 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.253 -3.318 5.752 1.00 0.00 C ATOM 0 H PHE A 18 -2.540 -1.314 -0.018 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.866 -2.787 0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.528 -2.670 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.840 -1.009 2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.941 -4.537 2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.190 -0.472 4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.055 -5.301 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.304 -1.236 6.299 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.739 -3.651 6.657 1.00 0.00 H new ATOM 329 N ILE A 19 -4.926 0.500 1.269 1.00 0.00 N ATOM 330 CA ILE A 19 -5.813 1.680 1.526 1.00 0.00 C ATOM 331 C ILE A 19 -6.909 1.748 0.450 1.00 0.00 C ATOM 332 O ILE A 19 -8.062 1.972 0.774 1.00 0.00 O ATOM 333 CB ILE A 19 -4.879 2.908 1.503 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.165 3.047 2.857 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.625 4.211 1.183 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.166 3.237 4.004 1.00 0.00 C ATOM 0 H ILE A 19 -3.955 0.746 1.075 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.335 1.623 2.481 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.153 2.742 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.561 2.159 3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.482 3.896 2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.920 5.042 1.180 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.095 4.130 0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.390 4.387 1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.626 3.332 4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.752 4.139 3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.832 2.375 4.052 1.00 0.00 H new ATOM 348 N SER A 20 -6.562 1.555 -0.805 1.00 0.00 N ATOM 349 CA SER A 20 -7.582 1.604 -1.900 1.00 0.00 C ATOM 350 C SER A 20 -8.580 0.443 -1.763 1.00 0.00 C ATOM 351 O SER A 20 -9.733 0.600 -2.120 1.00 0.00 O ATOM 352 CB SER A 20 -6.810 1.538 -3.221 1.00 0.00 C ATOM 353 OG SER A 20 -6.453 2.863 -3.602 1.00 0.00 O ATOM 0 H SER A 20 -5.609 1.365 -1.116 1.00 0.00 H new ATOM 0 HA SER A 20 -8.172 2.519 -1.854 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.917 0.923 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.421 1.073 -3.994 1.00 0.00 H new ATOM 0 HG SER A 20 -5.956 2.838 -4.446 1.00 0.00 H new ATOM 359 N GLY A 21 -8.162 -0.694 -1.249 1.00 0.00 N ATOM 360 CA GLY A 21 -9.076 -1.864 -1.074 1.00 0.00 C ATOM 361 C GLY A 21 -10.062 -1.564 0.064 1.00 0.00 C ATOM 362 O GLY A 21 -11.250 -1.780 -0.083 1.00 0.00 O ATOM 0 H GLY A 21 -7.205 -0.859 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.618 -2.060 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.500 -2.761 -0.846 1.00 0.00 H new ATOM 366 N ILE A 22 -9.576 -1.066 1.181 1.00 0.00 N ATOM 367 CA ILE A 22 -10.470 -0.737 2.341 1.00 0.00 C ATOM 368 C ILE A 22 -11.475 0.353 1.928 1.00 0.00 C ATOM 369 O ILE A 22 -12.618 0.303 2.340 1.00 0.00 O ATOM 370 CB ILE A 22 -9.562 -0.274 3.494 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.656 -1.423 3.972 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.396 0.237 4.677 1.00 0.00 C ATOM 373 CD1 ILE A 22 -9.463 -2.593 4.549 1.00 0.00 C ATOM 0 H ILE A 22 -8.587 -0.872 1.339 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.053 -1.601 2.660 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.942 0.539 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.050 -1.777 3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.967 -1.050 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.731 0.558 5.479 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.008 1.079 4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.042 -0.563 5.040 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.782 -3.380 4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -10.048 -2.246 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -10.133 -2.985 3.784 1.00 0.00 H new ATOM 385 N GLN A 23 -11.068 1.315 1.127 1.00 0.00 N ATOM 386 CA GLN A 23 -11.998 2.405 0.679 1.00 0.00 C ATOM 387 C GLN A 23 -13.237 1.838 -0.032 1.00 0.00 C ATOM 388 O GLN A 23 -14.281 2.462 -0.020 1.00 0.00 O ATOM 389 CB GLN A 23 -11.186 3.309 -0.255 1.00 0.00 C ATOM 390 CG GLN A 23 -11.893 4.656 -0.451 1.00 0.00 C ATOM 391 CD GLN A 23 -11.493 5.633 0.660 1.00 0.00 C ATOM 392 OE1 GLN A 23 -12.092 5.641 1.715 1.00 0.00 O ATOM 393 NE2 GLN A 23 -10.504 6.464 0.476 1.00 0.00 N ATOM 0 H GLN A 23 -10.119 1.391 0.761 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.377 2.964 1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.192 3.471 0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.052 2.819 -1.219 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.632 5.074 -1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.973 4.512 -0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.995 6.464 -0.408 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.240 7.114 1.216 1.00 0.00 H new ATOM 402 N TYR A 24 -13.124 0.676 -0.631 1.00 0.00 N ATOM 403 CA TYR A 24 -14.280 0.043 -1.341 1.00 0.00 C ATOM 404 C TYR A 24 -15.369 -0.373 -0.337 1.00 0.00 C ATOM 405 O TYR A 24 -16.537 -0.305 -0.663 1.00 0.00 O ATOM 406 CB TYR A 24 -13.718 -1.175 -2.090 1.00 0.00 C ATOM 407 CG TYR A 24 -14.783 -1.781 -2.977 1.00 0.00 C ATOM 408 CD1 TYR A 24 -15.427 -0.999 -3.945 1.00 0.00 C ATOM 409 CD2 TYR A 24 -15.130 -3.130 -2.828 1.00 0.00 C ATOM 410 CE1 TYR A 24 -16.413 -1.562 -4.760 1.00 0.00 C ATOM 411 CE2 TYR A 24 -16.116 -3.694 -3.643 1.00 0.00 C ATOM 412 CZ TYR A 24 -16.757 -2.909 -4.609 1.00 0.00 C ATOM 413 OH TYR A 24 -17.730 -3.465 -5.412 1.00 0.00 O ATOM 0 H TYR A 24 -12.263 0.130 -0.658 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.748 0.740 -2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.860 -0.876 -2.692 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.363 -1.918 -1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -15.161 0.041 -4.062 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -14.635 -3.735 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -16.909 -0.958 -5.505 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -16.383 -4.734 -3.528 1.00 0.00 H new ATOM 0 HH TYR A 24 -17.847 -4.410 -5.178 1.00 0.00 H new ATOM 423 N LEU A 25 -15.004 -0.791 0.854 1.00 0.00 N ATOM 424 CA LEU A 25 -16.010 -1.207 1.882 1.00 0.00 C ATOM 425 C LEU A 25 -16.174 -0.098 2.927 1.00 0.00 C ATOM 426 O LEU A 25 -17.287 0.275 3.240 1.00 0.00 O ATOM 427 CB LEU A 25 -15.477 -2.502 2.505 1.00 0.00 C ATOM 428 CG LEU A 25 -16.037 -3.710 1.748 1.00 0.00 C ATOM 429 CD1 LEU A 25 -15.143 -4.029 0.549 1.00 0.00 C ATOM 430 CD2 LEU A 25 -16.085 -4.925 2.678 1.00 0.00 C ATOM 0 H LEU A 25 -14.034 -0.862 1.160 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.996 -1.376 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.388 -2.512 2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.762 -2.555 3.556 1.00 0.00 H new ATOM 0 HG LEU A 25 -17.043 -3.476 1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.545 -4.889 0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.110 -3.169 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.135 -4.257 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -16.484 -5.782 2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.079 -5.154 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.726 -4.705 3.531 1.00 0.00 H new ATOM 442 N ALA A 26 -15.096 0.437 3.457 1.00 0.00 N ATOM 443 CA ALA A 26 -15.195 1.534 4.475 1.00 0.00 C ATOM 444 C ALA A 26 -15.901 2.747 3.850 1.00 0.00 C ATOM 445 O ALA A 26 -16.680 3.412 4.506 1.00 0.00 O ATOM 446 CB ALA A 26 -13.764 1.902 4.876 1.00 0.00 C ATOM 0 H ALA A 26 -14.143 0.157 3.225 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.768 1.218 5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.788 2.700 5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.268 1.028 5.299 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.215 2.241 3.997 1.00 0.00 H new ATOM 452 N GLY A 27 -15.630 3.024 2.594 1.00 0.00 N ATOM 453 CA GLY A 27 -16.264 4.175 1.890 1.00 0.00 C ATOM 454 C GLY A 27 -17.572 3.746 1.208 1.00 0.00 C ATOM 455 O GLY A 27 -18.411 4.595 0.967 1.00 0.00 O ATOM 0 H GLY A 27 -14.981 2.485 2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -16.466 4.976 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -15.575 4.576 1.146 1.00 0.00 H new ATOM 459 N LEU A 28 -17.766 2.480 0.892 1.00 0.00 N ATOM 460 CA LEU A 28 -19.036 2.048 0.221 1.00 0.00 C ATOM 461 C LEU A 28 -19.761 0.914 0.970 1.00 0.00 C ATOM 462 O LEU A 28 -20.177 -0.061 0.370 1.00 0.00 O ATOM 463 CB LEU A 28 -18.610 1.647 -1.199 1.00 0.00 C ATOM 464 CG LEU A 28 -19.266 2.567 -2.234 1.00 0.00 C ATOM 465 CD1 LEU A 28 -18.247 2.940 -3.314 1.00 0.00 C ATOM 466 CD2 LEU A 28 -20.450 1.845 -2.883 1.00 0.00 C ATOM 0 H LEU A 28 -17.098 1.730 1.071 1.00 0.00 H new ATOM 0 HA LEU A 28 -19.774 2.850 0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.525 1.703 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -18.893 0.612 -1.392 1.00 0.00 H new ATOM 0 HG LEU A 28 -19.616 3.472 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -18.718 3.594 -4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.404 3.456 -2.856 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.893 2.035 -3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -20.916 2.500 -3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -20.098 0.938 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -21.180 1.582 -2.117 1.00 0.00 H new ATOM 478 N SER A 29 -19.923 1.047 2.270 1.00 0.00 N ATOM 479 CA SER A 29 -20.620 0.034 3.135 1.00 0.00 C ATOM 480 C SER A 29 -19.955 -1.355 3.163 1.00 0.00 C ATOM 481 O SER A 29 -19.072 -1.653 2.380 1.00 0.00 O ATOM 482 CB SER A 29 -22.058 -0.056 2.609 1.00 0.00 C ATOM 483 OG SER A 29 -22.937 -0.341 3.690 1.00 0.00 O ATOM 0 H SER A 29 -19.583 1.856 2.789 1.00 0.00 H new ATOM 0 HA SER A 29 -20.571 0.364 4.173 1.00 0.00 H new ATOM 0 HB2 SER A 29 -22.342 0.882 2.132 1.00 0.00 H new ATOM 0 HB3 SER A 29 -22.132 -0.835 1.850 1.00 0.00 H new ATOM 0 HG SER A 29 -23.857 -0.397 3.357 1.00 0.00 H new ATOM 489 N THR A 30 -20.405 -2.188 4.081 1.00 0.00 N ATOM 490 CA THR A 30 -19.912 -3.593 4.300 1.00 0.00 C ATOM 491 C THR A 30 -18.612 -3.610 5.118 1.00 0.00 C ATOM 492 O THR A 30 -17.710 -2.844 4.823 1.00 0.00 O ATOM 493 CB THR A 30 -19.720 -4.293 2.941 1.00 0.00 C ATOM 494 OG1 THR A 30 -20.849 -4.061 2.109 1.00 0.00 O ATOM 495 CG2 THR A 30 -19.559 -5.802 3.145 1.00 0.00 C ATOM 496 OXT THR A 30 -18.538 -4.402 6.043 1.00 0.00 O ATOM 0 H THR A 30 -21.147 -1.927 4.731 1.00 0.00 H new ATOM 0 HA THR A 30 -20.660 -4.138 4.876 1.00 0.00 H new ATOM 0 HB THR A 30 -18.825 -3.888 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 30 -20.717 -4.508 1.247 1.00 0.00 H new ATOM 0 HG21 THR A 30 -19.424 -6.287 2.178 1.00 0.00 H new ATOM 0 HG22 THR A 30 -18.688 -5.994 3.772 1.00 0.00 H new ATOM 0 HG23 THR A 30 -20.450 -6.201 3.630 1.00 0.00 H new TER 504 THR A 30