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=-0.00739 X(o=-0.0074,f=-0.29) USER MOD Single : A 1 GLN N :NH3+ -110:sc= 0.0308 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0526 USER MOD Single : A 3 ASN : amide:sc= -0.86 K(o=-0.86,f=-7.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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 HE2:sc=-0.000389 X(o=-0.00039,f=-0.09) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot -1:sc= 0.71 USER MOD Single : A 23 GLN : amide:sc= -0.0305 X(o=-0.031,f=-0.058) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0382 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -42:sc= 0.0179 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.932 0.384 -0.231 1.00 0.00 N ATOM 2 CA GLN A 1 21.535 0.501 0.298 1.00 0.00 C ATOM 3 C GLN A 1 21.232 1.953 0.695 1.00 0.00 C ATOM 4 O GLN A 1 22.117 2.690 1.091 1.00 0.00 O ATOM 5 CB GLN A 1 21.445 -0.434 1.513 1.00 0.00 C ATOM 6 CG GLN A 1 21.351 -1.897 1.056 1.00 0.00 C ATOM 7 CD GLN A 1 20.530 -2.718 2.057 1.00 0.00 C ATOM 8 OE1 GLN A 1 19.352 -2.935 1.854 1.00 0.00 O ATOM 9 NE2 GLN A 1 21.095 -3.192 3.135 1.00 0.00 N ATOM 0 H1 GLN A 1 22.901 0.197 -1.254 1.00 0.00 H new ATOM 0 H2 GLN A 1 23.445 1.272 -0.057 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.421 -0.398 0.250 1.00 0.00 H new ATOM 0 HA GLN A 1 20.801 0.220 -0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 1 22.320 -0.300 2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 1 20.573 -0.177 2.114 1.00 0.00 H new ATOM 0 HG2 GLN A 1 20.890 -1.948 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 1 22.351 -2.320 0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 1 22.084 -3.014 3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 1 20.548 -3.740 3.799 1.00 0.00 H new ATOM 20 N THR A 2 19.987 2.354 0.578 1.00 0.00 N ATOM 21 CA THR A 2 19.564 3.748 0.926 1.00 0.00 C ATOM 22 C THR A 2 18.028 3.803 1.049 1.00 0.00 C ATOM 23 O THR A 2 17.457 3.156 1.910 1.00 0.00 O ATOM 24 CB THR A 2 20.175 4.643 -0.183 1.00 0.00 C ATOM 25 OG1 THR A 2 19.650 5.962 -0.110 1.00 0.00 O ATOM 26 CG2 THR A 2 19.932 4.091 -1.597 1.00 0.00 C ATOM 0 H THR A 2 19.229 1.757 0.247 1.00 0.00 H new ATOM 0 HA THR A 2 19.920 4.102 1.893 1.00 0.00 H new ATOM 0 HB THR A 2 21.250 4.653 -0.004 1.00 0.00 H new ATOM 0 HG1 THR A 2 20.048 6.512 -0.816 1.00 0.00 H new ATOM 0 HG21 THR A 2 20.382 4.759 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.381 3.102 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.860 4.020 -1.781 1.00 0.00 H new ATOM 34 N ASN A 3 17.366 4.556 0.205 1.00 0.00 N ATOM 35 CA ASN A 3 15.871 4.692 0.214 1.00 0.00 C ATOM 36 C ASN A 3 15.157 3.393 -0.190 1.00 0.00 C ATOM 37 O ASN A 3 13.981 3.250 0.088 1.00 0.00 O ATOM 38 CB ASN A 3 15.527 5.831 -0.758 1.00 0.00 C ATOM 39 CG ASN A 3 15.846 5.453 -2.215 1.00 0.00 C ATOM 40 OD1 ASN A 3 16.891 4.901 -2.505 1.00 0.00 O ATOM 41 ND2 ASN A 3 14.990 5.728 -3.160 1.00 0.00 N ATOM 0 H ASN A 3 17.821 5.107 -0.523 1.00 0.00 H new ATOM 0 HA ASN A 3 15.527 4.910 1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.469 6.078 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.087 6.725 -0.483 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.201 5.481 -4.127 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.110 6.190 -2.932 1.00 0.00 H new ATOM 48 N TRP A 4 15.848 2.474 -0.826 1.00 0.00 N ATOM 49 CA TRP A 4 15.228 1.176 -1.252 1.00 0.00 C ATOM 50 C TRP A 4 14.672 0.456 -0.019 1.00 0.00 C ATOM 51 O TRP A 4 13.561 -0.039 -0.062 1.00 0.00 O ATOM 52 CB TRP A 4 16.331 0.344 -1.913 1.00 0.00 C ATOM 53 CG TRP A 4 16.350 0.610 -3.383 1.00 0.00 C ATOM 54 CD1 TRP A 4 17.293 1.336 -4.025 1.00 0.00 C ATOM 55 CD2 TRP A 4 15.403 0.169 -4.402 1.00 0.00 C ATOM 56 NE1 TRP A 4 16.989 1.370 -5.372 1.00 0.00 N ATOM 57 CE2 TRP A 4 15.835 0.667 -5.656 1.00 0.00 C ATOM 58 CE3 TRP A 4 14.228 -0.603 -4.364 1.00 0.00 C ATOM 59 CZ2 TRP A 4 15.123 0.406 -6.831 1.00 0.00 C ATOM 60 CZ3 TRP A 4 13.512 -0.866 -5.540 1.00 0.00 C ATOM 61 CH2 TRP A 4 13.957 -0.364 -6.770 1.00 0.00 C ATOM 0 H TRP A 4 16.833 2.571 -1.072 1.00 0.00 H new ATOM 0 HA TRP A 4 14.407 1.334 -1.952 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.298 0.592 -1.476 1.00 0.00 H new ATOM 0 HB3 TRP A 4 16.160 -0.717 -1.728 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.144 1.811 -3.561 1.00 0.00 H new ATOM 0 HE1 TRP A 4 17.549 1.856 -6.072 1.00 0.00 H new ATOM 0 HE3 TRP A 4 13.875 -0.996 -3.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.470 0.795 -7.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 12.611 -1.460 -5.498 1.00 0.00 H new ATOM 0 HH2 TRP A 4 13.399 -0.572 -7.671 1.00 0.00 H new ATOM 72 N GLN A 5 15.429 0.419 1.057 1.00 0.00 N ATOM 73 CA GLN A 5 14.967 -0.246 2.319 1.00 0.00 C ATOM 74 C GLN A 5 13.655 0.424 2.757 1.00 0.00 C ATOM 75 O GLN A 5 12.707 -0.245 3.129 1.00 0.00 O ATOM 76 CB GLN A 5 16.063 -0.010 3.370 1.00 0.00 C ATOM 77 CG GLN A 5 16.991 -1.226 3.448 1.00 0.00 C ATOM 78 CD GLN A 5 17.550 -1.367 4.867 1.00 0.00 C ATOM 79 OE1 GLN A 5 16.906 -1.929 5.731 1.00 0.00 O ATOM 80 NE2 GLN A 5 18.727 -0.879 5.157 1.00 0.00 N ATOM 0 H GLN A 5 16.362 0.829 1.113 1.00 0.00 H new ATOM 0 HA GLN A 5 14.794 -1.314 2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.638 0.880 3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.610 0.174 4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.446 -2.128 3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.808 -1.117 2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 5 19.274 -0.406 4.438 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.099 -0.971 6.102 1.00 0.00 H new ATOM 89 N LYS A 6 13.606 1.738 2.697 1.00 0.00 N ATOM 90 CA LYS A 6 12.371 2.485 3.088 1.00 0.00 C ATOM 91 C LYS A 6 11.274 2.259 2.034 1.00 0.00 C ATOM 92 O LYS A 6 10.116 2.180 2.394 1.00 0.00 O ATOM 93 CB LYS A 6 12.773 3.962 3.193 1.00 0.00 C ATOM 94 CG LYS A 6 13.484 4.202 4.532 1.00 0.00 C ATOM 95 CD LYS A 6 14.329 5.479 4.474 1.00 0.00 C ATOM 96 CE LYS A 6 15.167 5.609 5.754 1.00 0.00 C ATOM 97 NZ LYS A 6 16.525 5.073 5.437 1.00 0.00 N ATOM 0 H LYS A 6 14.380 2.327 2.390 1.00 0.00 H new ATOM 0 HA LYS A 6 11.965 2.142 4.040 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.430 4.231 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.890 4.597 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.747 4.283 5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.120 3.349 4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 14.982 5.454 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.682 6.349 4.362 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.227 6.650 6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.712 5.051 6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.131 5.141 6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.446 4.077 5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.945 5.627 4.663 1.00 0.00 H new ATOM 111 N LEU A 7 11.617 2.146 0.768 1.00 0.00 N ATOM 112 CA LEU A 7 10.594 1.915 -0.299 1.00 0.00 C ATOM 113 C LEU A 7 9.952 0.537 -0.094 1.00 0.00 C ATOM 114 O LEU A 7 8.773 0.397 -0.343 1.00 0.00 O ATOM 115 CB LEU A 7 11.316 1.991 -1.649 1.00 0.00 C ATOM 116 CG LEU A 7 10.287 2.146 -2.776 1.00 0.00 C ATOM 117 CD1 LEU A 7 10.121 3.625 -3.135 1.00 0.00 C ATOM 118 CD2 LEU A 7 10.750 1.369 -4.014 1.00 0.00 C ATOM 0 H LEU A 7 12.577 2.206 0.428 1.00 0.00 H new ATOM 0 HA LEU A 7 9.801 2.662 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.007 2.834 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.910 1.090 -1.806 1.00 0.00 H new ATOM 0 HG LEU A 7 9.330 1.750 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.389 3.725 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.778 4.176 -2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.078 4.029 -3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.015 1.483 -4.811 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.712 1.758 -4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.853 0.313 -3.763 1.00 0.00 H new ATOM 130 N GLU A 8 10.698 -0.450 0.357 1.00 0.00 N ATOM 131 CA GLU A 8 10.129 -1.817 0.593 1.00 0.00 C ATOM 132 C GLU A 8 9.116 -1.722 1.745 1.00 0.00 C ATOM 133 O GLU A 8 8.025 -2.255 1.652 1.00 0.00 O ATOM 134 CB GLU A 8 11.311 -2.729 0.950 1.00 0.00 C ATOM 135 CG GLU A 8 11.539 -3.748 -0.171 1.00 0.00 C ATOM 136 CD GLU A 8 12.504 -3.195 -1.226 1.00 0.00 C ATOM 137 OE1 GLU A 8 12.076 -2.370 -2.018 1.00 0.00 O ATOM 138 OE2 GLU A 8 13.654 -3.607 -1.227 1.00 0.00 O ATOM 0 H GLU A 8 11.691 -0.362 0.574 1.00 0.00 H new ATOM 0 HA GLU A 8 9.611 -2.218 -0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.211 -2.132 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.112 -3.246 1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.941 -4.671 0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.587 -3.999 -0.639 1.00 0.00 H new ATOM 145 N VAL A 9 9.472 -1.032 2.810 1.00 0.00 N ATOM 146 CA VAL A 9 8.550 -0.861 3.981 1.00 0.00 C ATOM 147 C VAL A 9 7.349 -0.060 3.455 1.00 0.00 C ATOM 148 O VAL A 9 6.209 -0.410 3.701 1.00 0.00 O ATOM 149 CB VAL A 9 9.340 -0.085 5.052 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.445 0.277 6.242 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.500 -0.939 5.573 1.00 0.00 C ATOM 0 H VAL A 9 10.377 -0.574 2.916 1.00 0.00 H new ATOM 0 HA VAL A 9 8.196 -1.794 4.419 1.00 0.00 H new ATOM 0 HB VAL A 9 9.715 0.826 4.586 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.028 0.824 6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.618 0.899 5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.051 -0.635 6.692 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.052 -0.381 6.329 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.108 -1.856 6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.167 -1.189 4.748 1.00 0.00 H new ATOM 161 N PHE A 10 7.624 0.999 2.721 1.00 0.00 N ATOM 162 CA PHE A 10 6.559 1.866 2.124 1.00 0.00 C ATOM 163 C PHE A 10 5.672 0.996 1.220 1.00 0.00 C ATOM 164 O PHE A 10 4.463 1.102 1.267 1.00 0.00 O ATOM 165 CB PHE A 10 7.320 2.925 1.305 1.00 0.00 C ATOM 166 CG PHE A 10 6.448 3.550 0.238 1.00 0.00 C ATOM 167 CD1 PHE A 10 5.404 4.414 0.590 1.00 0.00 C ATOM 168 CD2 PHE A 10 6.693 3.259 -1.111 1.00 0.00 C ATOM 169 CE1 PHE A 10 4.604 4.986 -0.405 1.00 0.00 C ATOM 170 CE2 PHE A 10 5.893 3.832 -2.106 1.00 0.00 C ATOM 171 CZ PHE A 10 4.849 4.696 -1.753 1.00 0.00 C ATOM 0 H PHE A 10 8.574 1.304 2.507 1.00 0.00 H new ATOM 0 HA PHE A 10 5.913 2.336 2.866 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.690 3.703 1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.191 2.465 0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.216 4.639 1.630 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.499 2.593 -1.382 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.798 5.651 -0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.081 3.608 -3.146 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.232 5.139 -2.521 1.00 0.00 H new ATOM 181 N TRP A 11 6.281 0.154 0.413 1.00 0.00 N ATOM 182 CA TRP A 11 5.546 -0.751 -0.523 1.00 0.00 C ATOM 183 C TRP A 11 4.504 -1.583 0.225 1.00 0.00 C ATOM 184 O TRP A 11 3.364 -1.621 -0.189 1.00 0.00 O ATOM 185 CB TRP A 11 6.568 -1.708 -1.148 1.00 0.00 C ATOM 186 CG TRP A 11 6.429 -1.774 -2.637 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.474 -1.996 -3.459 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.254 -1.637 -3.496 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.030 -2.000 -4.767 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.669 -1.783 -4.843 1.00 0.00 C ATOM 191 CE3 TRP A 11 3.890 -1.401 -3.251 1.00 0.00 C ATOM 192 CZ2 TRP A 11 4.758 -1.698 -5.901 1.00 0.00 C ATOM 193 CZ3 TRP A 11 2.975 -1.315 -4.307 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.406 -1.462 -5.630 1.00 0.00 C ATOM 0 H TRP A 11 7.295 0.057 0.367 1.00 0.00 H new ATOM 0 HA TRP A 11 5.038 -0.151 -1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.576 -1.382 -0.891 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.438 -2.705 -0.726 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.496 -2.147 -3.145 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.633 -2.145 -5.577 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.543 -1.285 -2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.096 -1.814 -6.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.931 -1.134 -4.099 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.696 -1.393 -6.441 1.00 0.00 H new ATOM 205 N ALA A 12 4.874 -2.240 1.302 1.00 0.00 N ATOM 206 CA ALA A 12 3.870 -3.062 2.046 1.00 0.00 C ATOM 207 C ALA A 12 2.712 -2.163 2.501 1.00 0.00 C ATOM 208 O ALA A 12 1.564 -2.546 2.384 1.00 0.00 O ATOM 209 CB ALA A 12 4.572 -3.699 3.247 1.00 0.00 C ATOM 0 H ALA A 12 5.816 -2.242 1.692 1.00 0.00 H new ATOM 0 HA ALA A 12 3.460 -3.846 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.859 -4.305 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.389 -4.330 2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.969 -2.916 3.894 1.00 0.00 H new ATOM 215 N LYS A 13 3.015 -0.982 2.996 1.00 0.00 N ATOM 216 CA LYS A 13 1.954 -0.028 3.451 1.00 0.00 C ATOM 217 C LYS A 13 1.145 0.400 2.221 1.00 0.00 C ATOM 218 O LYS A 13 -0.068 0.440 2.269 1.00 0.00 O ATOM 219 CB LYS A 13 2.675 1.179 4.068 1.00 0.00 C ATOM 220 CG LYS A 13 2.498 1.177 5.589 1.00 0.00 C ATOM 221 CD LYS A 13 3.403 0.118 6.230 1.00 0.00 C ATOM 222 CE LYS A 13 2.558 -0.912 6.991 1.00 0.00 C ATOM 223 NZ LYS A 13 2.159 -0.270 8.281 1.00 0.00 N ATOM 0 H LYS A 13 3.969 -0.636 3.104 1.00 0.00 H new ATOM 0 HA LYS A 13 1.279 -0.473 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.735 1.146 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.277 2.103 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.738 2.161 5.991 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.457 0.975 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.992 -0.381 5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.108 0.595 6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.679 -1.196 6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.128 -1.823 7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.581 -0.934 8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.011 -0.018 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.607 0.589 8.085 1.00 0.00 H new ATOM 237 N HIS A 14 1.820 0.704 1.133 1.00 0.00 N ATOM 238 CA HIS A 14 1.150 1.126 -0.137 1.00 0.00 C ATOM 239 C HIS A 14 0.244 -0.013 -0.627 1.00 0.00 C ATOM 240 O HIS A 14 -0.919 0.217 -0.900 1.00 0.00 O ATOM 241 CB HIS A 14 2.283 1.406 -1.132 1.00 0.00 C ATOM 242 CG HIS A 14 1.733 2.066 -2.365 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.801 3.434 -2.554 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.102 1.564 -3.477 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.229 3.710 -3.738 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.784 2.606 -4.344 1.00 0.00 N ATOM 0 H HIS A 14 2.838 0.675 1.075 1.00 0.00 H new ATOM 0 HA HIS A 14 0.524 2.009 -0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.033 2.048 -0.670 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.781 0.474 -1.400 1.00 0.00 H new ATOM 0 HD1 HIS A 14 2.211 4.111 -1.911 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.886 0.520 -3.652 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.140 4.704 -4.150 1.00 0.00 H new ATOM 254 N MET A 15 0.768 -1.217 -0.725 1.00 0.00 N ATOM 255 CA MET A 15 -0.042 -2.392 -1.184 1.00 0.00 C ATOM 256 C MET A 15 -1.217 -2.585 -0.216 1.00 0.00 C ATOM 257 O MET A 15 -2.334 -2.808 -0.645 1.00 0.00 O ATOM 258 CB MET A 15 0.886 -3.616 -1.166 1.00 0.00 C ATOM 259 CG MET A 15 0.399 -4.658 -2.181 1.00 0.00 C ATOM 260 SD MET A 15 1.732 -5.071 -3.335 1.00 0.00 S ATOM 261 CE MET A 15 1.006 -4.349 -4.828 1.00 0.00 C ATOM 0 H MET A 15 1.739 -1.436 -0.502 1.00 0.00 H new ATOM 0 HA MET A 15 -0.442 -2.245 -2.187 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.906 -3.313 -1.404 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.908 -4.052 -0.167 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.066 -5.556 -1.661 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.460 -4.270 -2.729 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.682 -4.498 -5.670 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.052 -4.832 -5.039 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.847 -3.282 -4.675 1.00 0.00 H new ATOM 271 N TRP A 16 -0.976 -2.490 1.075 1.00 0.00 N ATOM 272 CA TRP A 16 -2.077 -2.654 2.074 1.00 0.00 C ATOM 273 C TRP A 16 -3.061 -1.485 1.928 1.00 0.00 C ATOM 274 O TRP A 16 -4.250 -1.666 2.113 1.00 0.00 O ATOM 275 CB TRP A 16 -1.423 -2.700 3.459 1.00 0.00 C ATOM 276 CG TRP A 16 -2.312 -3.430 4.414 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.619 -2.994 5.654 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.012 -4.701 4.245 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.459 -3.908 6.260 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.731 -4.978 5.433 1.00 0.00 C ATOM 281 CE3 TRP A 16 -3.093 -5.629 3.193 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.503 -6.135 5.568 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -3.865 -6.791 3.324 1.00 0.00 C ATOM 284 CH2 TRP A 16 -4.569 -7.045 4.507 1.00 0.00 C ATOM 0 H TRP A 16 -0.057 -2.305 1.477 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.646 -3.571 1.920 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.454 -3.196 3.398 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.240 -1.688 3.819 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.265 -2.077 6.101 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.832 -3.804 7.204 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.555 -5.445 2.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.044 -6.325 6.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.917 -7.495 2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.163 -7.942 4.601 1.00 0.00 H new ATOM 295 N ASN A 17 -2.584 -0.306 1.585 1.00 0.00 N ATOM 296 CA ASN A 17 -3.483 0.877 1.401 1.00 0.00 C ATOM 297 C ASN A 17 -4.383 0.576 0.195 1.00 0.00 C ATOM 298 O ASN A 17 -5.560 0.877 0.213 1.00 0.00 O ATOM 299 CB ASN A 17 -2.578 2.086 1.144 1.00 0.00 C ATOM 300 CG ASN A 17 -3.392 3.374 1.264 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.464 3.954 2.327 1.00 0.00 O ATOM 302 ND2 ASN A 17 -4.016 3.857 0.223 1.00 0.00 N ATOM 0 H ASN A 17 -1.595 -0.115 1.423 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.113 1.082 2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.756 2.096 1.860 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.135 2.016 0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.559 4.716 0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.960 3.375 -0.674 1.00 0.00 H new ATOM 309 N PHE A 18 -3.835 -0.032 -0.837 1.00 0.00 N ATOM 310 CA PHE A 18 -4.631 -0.393 -2.054 1.00 0.00 C ATOM 311 C PHE A 18 -5.745 -1.361 -1.602 1.00 0.00 C ATOM 312 O PHE A 18 -6.868 -1.297 -2.068 1.00 0.00 O ATOM 313 CB PHE A 18 -3.624 -1.085 -2.986 1.00 0.00 C ATOM 314 CG PHE A 18 -4.298 -1.558 -4.252 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.666 -0.641 -5.242 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.554 -2.923 -4.429 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.290 -1.090 -6.412 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.177 -3.372 -5.599 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.546 -2.455 -6.590 1.00 0.00 C ATOM 0 H PHE A 18 -2.851 -0.297 -0.884 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.100 0.452 -2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.818 -0.394 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.170 -1.933 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.469 0.412 -5.104 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.271 -3.629 -3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.574 -0.383 -7.178 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.373 -4.425 -5.737 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.028 -2.800 -7.492 1.00 0.00 H new ATOM 329 N ILE A 19 -5.412 -2.244 -0.684 1.00 0.00 N ATOM 330 CA ILE A 19 -6.377 -3.244 -0.133 1.00 0.00 C ATOM 331 C ILE A 19 -7.479 -2.513 0.653 1.00 0.00 C ATOM 332 O ILE A 19 -8.643 -2.792 0.436 1.00 0.00 O ATOM 333 CB ILE A 19 -5.523 -4.184 0.745 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.909 -5.292 -0.124 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.310 -4.807 1.906 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.987 -6.142 -0.805 1.00 0.00 C ATOM 0 H ILE A 19 -4.476 -2.310 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.896 -3.820 -0.899 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.738 -3.573 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.265 -4.845 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.278 -5.931 0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.653 -5.457 2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.696 -4.016 2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.141 -5.391 1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.513 -6.914 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.615 -6.610 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.602 -5.507 -1.443 1.00 0.00 H new ATOM 348 N SER A 20 -7.136 -1.598 1.538 1.00 0.00 N ATOM 349 CA SER A 20 -8.184 -0.862 2.320 1.00 0.00 C ATOM 350 C SER A 20 -9.060 -0.006 1.394 1.00 0.00 C ATOM 351 O SER A 20 -10.227 0.180 1.683 1.00 0.00 O ATOM 352 CB SER A 20 -7.465 -0.016 3.378 1.00 0.00 C ATOM 353 OG SER A 20 -6.499 0.831 2.772 1.00 0.00 O ATOM 0 H SER A 20 -6.175 -1.331 1.750 1.00 0.00 H new ATOM 0 HA SER A 20 -8.859 -1.562 2.812 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.191 0.585 3.925 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.980 -0.668 4.104 1.00 0.00 H new ATOM 0 HG SER A 20 -6.492 0.679 1.804 1.00 0.00 H new ATOM 359 N GLY A 21 -8.527 0.497 0.299 1.00 0.00 N ATOM 360 CA GLY A 21 -9.326 1.327 -0.656 1.00 0.00 C ATOM 361 C GLY A 21 -10.416 0.434 -1.259 1.00 0.00 C ATOM 362 O GLY A 21 -11.576 0.804 -1.264 1.00 0.00 O ATOM 0 H GLY A 21 -7.553 0.362 0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.772 2.178 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.685 1.729 -1.441 1.00 0.00 H new ATOM 366 N ILE A 22 -10.040 -0.732 -1.745 1.00 0.00 N ATOM 367 CA ILE A 22 -11.024 -1.691 -2.344 1.00 0.00 C ATOM 368 C ILE A 22 -11.984 -2.139 -1.230 1.00 0.00 C ATOM 369 O ILE A 22 -13.176 -2.203 -1.451 1.00 0.00 O ATOM 370 CB ILE A 22 -10.200 -2.858 -2.922 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.449 -2.382 -4.173 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.108 -4.034 -3.308 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.368 -3.394 -4.565 1.00 0.00 C ATOM 0 H ILE A 22 -9.075 -1.062 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.627 -1.256 -3.141 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.497 -3.191 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.150 -2.251 -4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.994 -1.410 -3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.502 -4.844 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.642 -4.387 -2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.826 -3.707 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.845 -3.042 -5.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.658 -3.504 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.831 -4.358 -4.775 1.00 0.00 H new ATOM 385 N GLN A 23 -11.473 -2.428 -0.051 1.00 0.00 N ATOM 386 CA GLN A 23 -12.336 -2.859 1.098 1.00 0.00 C ATOM 387 C GLN A 23 -13.349 -1.752 1.428 1.00 0.00 C ATOM 388 O GLN A 23 -14.505 -2.018 1.704 1.00 0.00 O ATOM 389 CB GLN A 23 -11.393 -3.111 2.286 1.00 0.00 C ATOM 390 CG GLN A 23 -11.222 -4.613 2.535 1.00 0.00 C ATOM 391 CD GLN A 23 -12.479 -5.199 3.188 1.00 0.00 C ATOM 392 OE1 GLN A 23 -13.288 -5.809 2.519 1.00 0.00 O ATOM 393 NE2 GLN A 23 -12.690 -5.044 4.467 1.00 0.00 N ATOM 0 H GLN A 23 -10.477 -2.382 0.165 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.901 -3.760 0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.422 -2.658 2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.792 -2.632 3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.024 -5.123 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.358 -4.784 3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.016 -4.533 5.037 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -13.529 -5.434 4.896 1.00 0.00 H new ATOM 402 N TYR A 24 -12.897 -0.523 1.387 1.00 0.00 N ATOM 403 CA TYR A 24 -13.758 0.666 1.675 1.00 0.00 C ATOM 404 C TYR A 24 -14.793 0.834 0.555 1.00 0.00 C ATOM 405 O TYR A 24 -15.973 0.940 0.833 1.00 0.00 O ATOM 406 CB TYR A 24 -12.803 1.867 1.743 1.00 0.00 C ATOM 407 CG TYR A 24 -13.585 3.150 1.902 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.226 3.431 3.113 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.668 4.055 0.837 1.00 0.00 C ATOM 410 CE1 TYR A 24 -14.950 4.617 3.262 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.393 5.242 0.986 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.033 5.521 2.199 1.00 0.00 C ATOM 413 OH TYR A 24 -15.748 6.689 2.352 1.00 0.00 O ATOM 0 H TYR A 24 -11.931 -0.288 1.157 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.313 0.563 2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.115 1.746 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.198 1.911 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.161 2.731 3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.173 3.837 -0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.445 4.835 4.197 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.459 5.942 0.166 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.707 7.209 1.522 1.00 0.00 H new ATOM 423 N LEU A 25 -14.360 0.853 -0.686 1.00 0.00 N ATOM 424 CA LEU A 25 -15.311 1.008 -1.833 1.00 0.00 C ATOM 425 C LEU A 25 -16.279 -0.181 -1.878 1.00 0.00 C ATOM 426 O LEU A 25 -17.442 0.008 -2.172 1.00 0.00 O ATOM 427 CB LEU A 25 -14.473 1.089 -3.115 1.00 0.00 C ATOM 428 CG LEU A 25 -14.423 2.540 -3.609 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.179 3.237 -3.054 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.376 2.571 -5.141 1.00 0.00 C ATOM 0 H LEU A 25 -13.380 0.767 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 25 -15.912 1.911 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.464 0.724 -2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -14.904 0.448 -3.884 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.317 3.058 -3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.150 4.267 -3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.213 3.230 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.286 2.711 -3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.341 3.605 -5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.488 2.043 -5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.266 2.086 -5.542 1.00 0.00 H new ATOM 442 N ALA A 26 -15.822 -1.382 -1.588 1.00 0.00 N ATOM 443 CA ALA A 26 -16.720 -2.585 -1.603 1.00 0.00 C ATOM 444 C ALA A 26 -17.949 -2.351 -0.707 1.00 0.00 C ATOM 445 O ALA A 26 -19.036 -2.783 -1.040 1.00 0.00 O ATOM 446 CB ALA A 26 -15.886 -3.757 -1.072 1.00 0.00 C ATOM 0 H ALA A 26 -14.853 -1.580 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.088 -2.788 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.494 -4.661 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.020 -3.909 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.550 -3.535 -0.059 1.00 0.00 H new ATOM 452 N GLY A 27 -17.780 -1.675 0.409 1.00 0.00 N ATOM 453 CA GLY A 27 -18.912 -1.390 1.342 1.00 0.00 C ATOM 454 C GLY A 27 -19.540 -0.024 1.029 1.00 0.00 C ATOM 455 O GLY A 27 -20.736 0.136 1.185 1.00 0.00 O ATOM 0 H GLY A 27 -16.881 -1.302 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -19.667 -2.172 1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -18.554 -1.404 2.372 1.00 0.00 H new ATOM 459 N LEU A 28 -18.764 0.948 0.596 1.00 0.00 N ATOM 460 CA LEU A 28 -19.311 2.307 0.272 1.00 0.00 C ATOM 461 C LEU A 28 -19.611 2.476 -1.231 1.00 0.00 C ATOM 462 O LEU A 28 -19.605 3.588 -1.724 1.00 0.00 O ATOM 463 CB LEU A 28 -18.225 3.287 0.741 1.00 0.00 C ATOM 464 CG LEU A 28 -18.849 4.632 1.134 1.00 0.00 C ATOM 465 CD1 LEU A 28 -18.595 4.914 2.618 1.00 0.00 C ATOM 466 CD2 LEU A 28 -18.232 5.755 0.293 1.00 0.00 C ATOM 0 H LEU A 28 -17.759 0.853 0.452 1.00 0.00 H new ATOM 0 HA LEU A 28 -20.267 2.479 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.689 2.866 1.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -17.494 3.437 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 28 -19.923 4.588 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -19.042 5.871 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -19.041 4.123 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.521 4.949 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.678 6.708 0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -17.157 5.792 0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -18.422 5.565 -0.763 1.00 0.00 H new ATOM 478 N SER A 29 -19.873 1.405 -1.953 1.00 0.00 N ATOM 479 CA SER A 29 -20.179 1.444 -3.422 1.00 0.00 C ATOM 480 C SER A 29 -18.996 1.980 -4.253 1.00 0.00 C ATOM 481 O SER A 29 -18.156 1.200 -4.664 1.00 0.00 O ATOM 482 CB SER A 29 -21.469 2.265 -3.581 1.00 0.00 C ATOM 483 OG SER A 29 -21.792 2.393 -4.962 1.00 0.00 O ATOM 0 H SER A 29 -19.887 0.463 -1.561 1.00 0.00 H new ATOM 0 HA SER A 29 -20.334 0.440 -3.817 1.00 0.00 H new ATOM 0 HB2 SER A 29 -22.288 1.779 -3.050 1.00 0.00 H new ATOM 0 HB3 SER A 29 -21.341 3.251 -3.135 1.00 0.00 H new ATOM 0 HG SER A 29 -22.616 2.915 -5.058 1.00 0.00 H new ATOM 489 N THR A 30 -18.912 3.267 -4.508 1.00 0.00 N ATOM 490 CA THR A 30 -17.786 3.843 -5.314 1.00 0.00 C ATOM 491 C THR A 30 -17.148 5.063 -4.623 1.00 0.00 C ATOM 492 O THR A 30 -16.100 5.496 -5.076 1.00 0.00 O ATOM 493 CB THR A 30 -18.426 4.188 -6.674 1.00 0.00 C ATOM 494 OG1 THR A 30 -17.432 4.470 -7.654 1.00 0.00 O ATOM 495 CG2 THR A 30 -19.361 5.397 -6.565 1.00 0.00 C ATOM 496 OXT THR A 30 -17.705 5.552 -3.652 1.00 0.00 O ATOM 0 H THR A 30 -19.591 3.956 -4.184 1.00 0.00 H new ATOM 0 HA THR A 30 -16.956 3.146 -5.429 1.00 0.00 H new ATOM 0 HB THR A 30 -19.002 3.314 -6.977 1.00 0.00 H new ATOM 0 HG1 THR A 30 -16.723 5.016 -7.254 1.00 0.00 H new ATOM 0 HG21 THR A 30 -19.794 5.611 -7.542 1.00 0.00 H new ATOM 0 HG22 THR A 30 -20.158 5.177 -5.855 1.00 0.00 H new ATOM 0 HG23 THR A 30 -18.797 6.263 -6.220 1.00 0.00 H new TER 504 THR A 30