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= -0.0136 X(o=-0.014,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.52) 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= -0.679 X(o=-0.68,f=-0.29) USER MOD Single : A 15 MET CE :methyl 177:sc= -0.899 (180deg=-0.922) 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= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -86:sc= 0.254 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -23.441 -6.454 0.599 1.00 0.00 N ATOM 2 CA GLN A 1 -21.950 -6.374 0.511 1.00 0.00 C ATOM 3 C GLN A 1 -21.504 -4.919 0.333 1.00 0.00 C ATOM 4 O GLN A 1 -21.994 -4.206 -0.524 1.00 0.00 O ATOM 5 CB GLN A 1 -21.524 -7.243 -0.681 1.00 0.00 C ATOM 6 CG GLN A 1 -20.948 -8.571 -0.174 1.00 0.00 C ATOM 7 CD GLN A 1 -21.021 -9.644 -1.267 1.00 0.00 C ATOM 8 OE1 GLN A 1 -20.004 -10.107 -1.744 1.00 0.00 O ATOM 9 NE2 GLN A 1 -22.179 -10.070 -1.693 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.729 -7.446 0.720 1.00 0.00 H new ATOM 0 H2 GLN A 1 -23.771 -5.896 1.412 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.861 -6.075 -0.274 1.00 0.00 H new ATOM 0 HA GLN A 1 -21.480 -6.736 1.425 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -22.379 -7.431 -1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -20.779 -6.717 -1.279 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -19.913 -8.430 0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -21.501 -8.902 0.705 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -23.039 -9.688 -1.299 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -22.224 -10.785 -2.419 1.00 0.00 H new ATOM 20 N THR A 2 -20.575 -4.511 1.158 1.00 0.00 N ATOM 21 CA THR A 2 -20.028 -3.124 1.123 1.00 0.00 C ATOM 22 C THR A 2 -18.503 -3.234 0.966 1.00 0.00 C ATOM 23 O THR A 2 -18.059 -3.790 -0.021 1.00 0.00 O ATOM 24 CB THR A 2 -20.514 -2.474 2.435 1.00 0.00 C ATOM 25 OG1 THR A 2 -21.873 -2.818 2.700 1.00 0.00 O ATOM 26 CG2 THR A 2 -20.408 -0.951 2.331 1.00 0.00 C ATOM 0 H THR A 2 -20.160 -5.103 1.878 1.00 0.00 H new ATOM 0 HA THR A 2 -20.362 -2.500 0.294 1.00 0.00 H new ATOM 0 HB THR A 2 -19.885 -2.842 3.246 1.00 0.00 H new ATOM 0 HG1 THR A 2 -22.160 -2.397 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 2 -20.753 -0.498 3.261 1.00 0.00 H new ATOM 0 HG22 THR A 2 -19.370 -0.670 2.153 1.00 0.00 H new ATOM 0 HG23 THR A 2 -21.026 -0.599 1.505 1.00 0.00 H new ATOM 34 N ASN A 3 -17.712 -2.728 1.887 1.00 0.00 N ATOM 35 CA ASN A 3 -16.211 -2.779 1.825 1.00 0.00 C ATOM 36 C ASN A 3 -15.616 -2.106 0.576 1.00 0.00 C ATOM 37 O ASN A 3 -14.418 -2.178 0.374 1.00 0.00 O ATOM 38 CB ASN A 3 -15.794 -4.252 1.918 1.00 0.00 C ATOM 39 CG ASN A 3 -15.768 -4.681 3.385 1.00 0.00 C ATOM 40 OD1 ASN A 3 -16.799 -4.980 3.953 1.00 0.00 O ATOM 41 ND2 ASN A 3 -14.634 -4.726 4.031 1.00 0.00 N ATOM 0 H ASN A 3 -18.066 -2.258 2.721 1.00 0.00 H new ATOM 0 HA ASN A 3 -15.811 -2.204 2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.491 -4.875 1.358 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -14.811 -4.392 1.469 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.616 -5.012 5.010 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.767 -4.475 3.557 1.00 0.00 H new ATOM 48 N TRP A 4 -16.411 -1.452 -0.241 1.00 0.00 N ATOM 49 CA TRP A 4 -15.896 -0.765 -1.466 1.00 0.00 C ATOM 50 C TRP A 4 -15.199 0.488 -0.946 1.00 0.00 C ATOM 51 O TRP A 4 -14.032 0.693 -1.208 1.00 0.00 O ATOM 52 CB TRP A 4 -17.120 -0.418 -2.327 1.00 0.00 C ATOM 53 CG TRP A 4 -17.848 -1.654 -2.765 1.00 0.00 C ATOM 54 CD1 TRP A 4 -19.177 -1.859 -2.610 1.00 0.00 C ATOM 55 CD2 TRP A 4 -17.325 -2.851 -3.414 1.00 0.00 C ATOM 56 NE1 TRP A 4 -19.506 -3.098 -3.128 1.00 0.00 N ATOM 57 CE2 TRP A 4 -18.399 -3.749 -3.633 1.00 0.00 C ATOM 58 CE3 TRP A 4 -16.040 -3.238 -3.830 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -18.199 -4.990 -4.245 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -15.836 -4.481 -4.443 1.00 0.00 C ATOM 61 CH2 TRP A 4 -16.910 -5.354 -4.650 1.00 0.00 C ATOM 0 H TRP A 4 -17.418 -1.365 -0.104 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.208 -1.357 -2.069 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.796 0.223 -1.760 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.802 0.149 -3.202 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -19.869 -1.166 -2.155 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -20.450 -3.483 -3.136 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.204 -2.572 -3.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -19.031 -5.661 -4.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -14.843 -4.767 -4.758 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -16.744 -6.310 -5.123 1.00 0.00 H new ATOM 72 N GLN A 5 -15.929 1.285 -0.204 1.00 0.00 N ATOM 73 CA GLN A 5 -15.390 2.542 0.403 1.00 0.00 C ATOM 74 C GLN A 5 -14.060 2.219 1.109 1.00 0.00 C ATOM 75 O GLN A 5 -13.073 2.909 0.925 1.00 0.00 O ATOM 76 CB GLN A 5 -16.463 3.033 1.393 1.00 0.00 C ATOM 77 CG GLN A 5 -17.034 1.923 2.295 1.00 0.00 C ATOM 78 CD GLN A 5 -18.564 1.926 2.243 1.00 0.00 C ATOM 79 OE1 GLN A 5 -19.161 1.774 1.195 1.00 0.00 O ATOM 80 NE2 GLN A 5 -19.236 2.093 3.347 1.00 0.00 N ATOM 0 H GLN A 5 -16.910 1.109 0.013 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.185 3.318 -0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.034 3.813 2.021 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.280 3.488 0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.655 0.953 1.973 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -16.699 2.071 3.321 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.742 2.221 4.230 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.256 2.096 3.328 1.00 0.00 H new ATOM 89 N LYS A 6 -14.046 1.162 1.894 1.00 0.00 N ATOM 90 CA LYS A 6 -12.818 0.724 2.628 1.00 0.00 C ATOM 91 C LYS A 6 -11.772 0.204 1.630 1.00 0.00 C ATOM 92 O LYS A 6 -10.600 0.458 1.822 1.00 0.00 O ATOM 93 CB LYS A 6 -13.254 -0.391 3.590 1.00 0.00 C ATOM 94 CG LYS A 6 -13.219 0.110 5.037 1.00 0.00 C ATOM 95 CD LYS A 6 -14.497 0.890 5.364 1.00 0.00 C ATOM 96 CE LYS A 6 -14.585 1.139 6.875 1.00 0.00 C ATOM 97 NZ LYS A 6 -13.770 2.358 7.157 1.00 0.00 N ATOM 0 H LYS A 6 -14.861 0.571 2.058 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.365 1.549 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.261 -0.725 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.596 -1.253 3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.117 -0.735 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.348 0.748 5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.500 1.840 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.370 0.332 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.620 1.286 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.205 0.282 7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.800 2.568 8.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.785 2.192 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.157 3.164 6.626 1.00 0.00 H new ATOM 111 N LEU A 7 -12.172 -0.500 0.587 1.00 0.00 N ATOM 112 CA LEU A 7 -11.204 -1.032 -0.429 1.00 0.00 C ATOM 113 C LEU A 7 -10.479 0.123 -1.137 1.00 0.00 C ATOM 114 O LEU A 7 -9.310 -0.013 -1.438 1.00 0.00 O ATOM 115 CB LEU A 7 -12.024 -1.862 -1.429 1.00 0.00 C ATOM 116 CG LEU A 7 -11.120 -2.494 -2.497 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.558 -3.936 -2.763 1.00 0.00 C ATOM 118 CD2 LEU A 7 -11.220 -1.694 -3.800 1.00 0.00 C ATOM 0 H LEU A 7 -13.148 -0.730 0.398 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.437 -1.646 0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.566 -2.644 -0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.769 -1.227 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.091 -2.485 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.912 -4.378 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.485 -4.514 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.590 -3.944 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.577 -2.146 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.252 -1.699 -4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.903 -0.667 -3.621 1.00 0.00 H new ATOM 130 N GLU A 8 -11.138 1.233 -1.394 1.00 0.00 N ATOM 131 CA GLU A 8 -10.476 2.396 -2.073 1.00 0.00 C ATOM 132 C GLU A 8 -9.405 2.967 -1.132 1.00 0.00 C ATOM 133 O GLU A 8 -8.283 3.206 -1.544 1.00 0.00 O ATOM 134 CB GLU A 8 -11.577 3.426 -2.358 1.00 0.00 C ATOM 135 CG GLU A 8 -12.057 3.285 -3.807 1.00 0.00 C ATOM 136 CD GLU A 8 -11.462 4.394 -4.683 1.00 0.00 C ATOM 137 OE1 GLU A 8 -10.266 4.361 -4.929 1.00 0.00 O ATOM 138 OE2 GLU A 8 -12.212 5.262 -5.099 1.00 0.00 O ATOM 0 H GLU A 8 -12.119 1.383 -1.158 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.987 2.112 -3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.412 3.279 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.198 4.434 -2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.767 2.310 -4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -13.145 3.332 -3.841 1.00 0.00 H new ATOM 145 N VAL A 9 -9.751 3.165 0.123 1.00 0.00 N ATOM 146 CA VAL A 9 -8.775 3.701 1.129 1.00 0.00 C ATOM 147 C VAL A 9 -7.667 2.645 1.280 1.00 0.00 C ATOM 148 O VAL A 9 -6.498 2.972 1.357 1.00 0.00 O ATOM 149 CB VAL A 9 -9.562 3.905 2.436 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.631 4.352 3.568 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.631 4.984 2.240 1.00 0.00 C ATOM 0 H VAL A 9 -10.681 2.975 0.496 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.317 4.647 0.841 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.025 2.954 2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.209 4.490 4.482 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.868 3.592 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.153 5.293 3.296 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.183 5.122 3.170 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.153 5.923 1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.318 4.676 1.452 1.00 0.00 H new ATOM 161 N PHE A 10 -8.052 1.385 1.305 1.00 0.00 N ATOM 162 CA PHE A 10 -7.089 0.247 1.431 1.00 0.00 C ATOM 163 C PHE A 10 -6.174 0.260 0.197 1.00 0.00 C ATOM 164 O PHE A 10 -4.975 0.109 0.326 1.00 0.00 O ATOM 165 CB PHE A 10 -7.971 -1.015 1.470 1.00 0.00 C ATOM 166 CG PHE A 10 -7.226 -2.257 1.028 1.00 0.00 C ATOM 167 CD1 PHE A 10 -6.212 -2.800 1.825 1.00 0.00 C ATOM 168 CD2 PHE A 10 -7.562 -2.862 -0.190 1.00 0.00 C ATOM 169 CE1 PHE A 10 -5.534 -3.951 1.404 1.00 0.00 C ATOM 170 CE2 PHE A 10 -6.884 -4.012 -0.610 1.00 0.00 C ATOM 171 CZ PHE A 10 -5.870 -4.556 0.187 1.00 0.00 C ATOM 0 H PHE A 10 -9.028 1.095 1.241 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.453 0.299 2.315 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.346 -1.161 2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.839 -0.868 0.827 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.953 -2.332 2.763 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.344 -2.441 -0.805 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.752 -4.372 2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.143 -4.479 -1.549 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.346 -5.443 -0.137 1.00 0.00 H new ATOM 181 N TRP A 11 -6.745 0.438 -0.975 1.00 0.00 N ATOM 182 CA TRP A 11 -5.963 0.471 -2.249 1.00 0.00 C ATOM 183 C TRP A 11 -4.879 1.550 -2.190 1.00 0.00 C ATOM 184 O TRP A 11 -3.742 1.288 -2.526 1.00 0.00 O ATOM 185 CB TRP A 11 -6.937 0.825 -3.379 1.00 0.00 C ATOM 186 CG TRP A 11 -6.766 -0.075 -4.561 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.763 -0.342 -5.427 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.599 -0.815 -5.037 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.298 -1.201 -6.402 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.969 -1.523 -6.208 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.276 -0.947 -4.580 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.056 -2.329 -6.893 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.359 -1.752 -5.263 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.745 -2.443 -6.417 1.00 0.00 C ATOM 0 H TRP A 11 -7.749 0.565 -1.100 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.487 -0.496 -2.412 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.961 0.753 -3.012 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.780 1.860 -3.684 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -8.766 0.053 -5.368 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.866 -1.555 -7.172 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.964 -0.420 -3.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.360 -2.860 -7.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.347 -1.841 -4.898 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.032 -3.063 -6.940 1.00 0.00 H new ATOM 205 N ALA A 12 -5.218 2.747 -1.773 1.00 0.00 N ATOM 206 CA ALA A 12 -4.195 3.834 -1.701 1.00 0.00 C ATOM 207 C ALA A 12 -3.081 3.442 -0.720 1.00 0.00 C ATOM 208 O ALA A 12 -1.920 3.679 -0.996 1.00 0.00 O ATOM 209 CB ALA A 12 -4.911 5.114 -1.258 1.00 0.00 C ATOM 0 H ALA A 12 -6.157 3.016 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.725 3.996 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.191 5.930 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.685 5.368 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.367 4.956 -0.281 1.00 0.00 H new ATOM 215 N LYS A 13 -3.425 2.842 0.398 1.00 0.00 N ATOM 216 CA LYS A 13 -2.397 2.416 1.398 1.00 0.00 C ATOM 217 C LYS A 13 -1.595 1.265 0.772 1.00 0.00 C ATOM 218 O LYS A 13 -0.382 1.273 0.818 1.00 0.00 O ATOM 219 CB LYS A 13 -3.170 1.966 2.645 1.00 0.00 C ATOM 220 CG LYS A 13 -2.272 2.072 3.881 1.00 0.00 C ATOM 221 CD LYS A 13 -3.117 1.922 5.151 1.00 0.00 C ATOM 222 CE LYS A 13 -3.024 0.489 5.692 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.951 0.495 6.731 1.00 0.00 N ATOM 0 H LYS A 13 -4.387 2.628 0.661 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.699 3.207 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.058 2.584 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.512 0.939 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.504 1.299 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.758 3.033 3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.773 2.626 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.156 2.169 4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.976 0.174 6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.786 -0.212 4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.849 -0.460 7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.051 0.788 6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.205 1.161 7.488 1.00 0.00 H new ATOM 237 N HIS A 14 -2.277 0.303 0.185 1.00 0.00 N ATOM 238 CA HIS A 14 -1.614 -0.868 -0.478 1.00 0.00 C ATOM 239 C HIS A 14 -0.671 -0.337 -1.569 1.00 0.00 C ATOM 240 O HIS A 14 0.465 -0.764 -1.654 1.00 0.00 O ATOM 241 CB HIS A 14 -2.760 -1.704 -1.074 1.00 0.00 C ATOM 242 CG HIS A 14 -2.252 -2.951 -1.757 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.678 -4.221 -1.396 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.357 -3.141 -2.784 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.048 -5.104 -2.190 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.231 -4.501 -3.055 1.00 0.00 N ATOM 0 H HIS A 14 -3.296 0.283 0.138 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.018 -1.474 0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.456 -1.982 -0.283 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.316 -1.099 -1.790 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -3.348 -4.444 -0.661 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.831 -2.353 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.187 -6.174 -2.134 1.00 0.00 H new ATOM 254 N MET A 15 -1.134 0.588 -2.383 1.00 0.00 N ATOM 255 CA MET A 15 -0.292 1.177 -3.475 1.00 0.00 C ATOM 256 C MET A 15 0.881 1.935 -2.841 1.00 0.00 C ATOM 257 O MET A 15 2.015 1.738 -3.234 1.00 0.00 O ATOM 258 CB MET A 15 -1.199 2.131 -4.267 1.00 0.00 C ATOM 259 CG MET A 15 -0.621 2.387 -5.663 1.00 0.00 C ATOM 260 SD MET A 15 -1.620 1.543 -6.916 1.00 0.00 S ATOM 261 CE MET A 15 -0.880 -0.099 -6.746 1.00 0.00 C ATOM 0 H MET A 15 -2.080 0.966 -2.333 1.00 0.00 H new ATOM 0 HA MET A 15 0.117 0.414 -4.137 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.198 1.704 -4.353 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.301 3.074 -3.731 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.599 3.458 -5.865 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.409 2.033 -5.709 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.395 -0.800 -7.403 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.174 -0.053 -7.019 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.973 -0.435 -5.713 1.00 0.00 H new ATOM 271 N TRP A 16 0.625 2.782 -1.867 1.00 0.00 N ATOM 272 CA TRP A 16 1.734 3.539 -1.204 1.00 0.00 C ATOM 273 C TRP A 16 2.665 2.547 -0.494 1.00 0.00 C ATOM 274 O TRP A 16 3.859 2.766 -0.449 1.00 0.00 O ATOM 275 CB TRP A 16 1.086 4.534 -0.234 1.00 0.00 C ATOM 276 CG TRP A 16 1.964 5.735 -0.056 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.204 6.330 1.132 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.713 6.499 -1.052 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.050 7.404 0.938 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.394 7.551 -0.390 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.870 6.386 -2.444 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.199 8.455 -1.090 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.676 7.290 -3.149 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.339 8.322 -2.475 1.00 0.00 C ATOM 0 H TRP A 16 -0.307 2.980 -1.504 1.00 0.00 H new ATOM 0 HA TRP A 16 2.344 4.090 -1.919 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.112 4.841 -0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.915 4.054 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.799 6.016 2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.380 8.014 1.685 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.364 5.594 -2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.709 9.250 -0.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.786 7.190 -4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.959 9.015 -3.024 1.00 0.00 H new ATOM 295 N ASN A 17 2.130 1.465 0.036 1.00 0.00 N ATOM 296 CA ASN A 17 2.953 0.426 0.730 1.00 0.00 C ATOM 297 C ASN A 17 3.931 -0.150 -0.304 1.00 0.00 C ATOM 298 O ASN A 17 5.078 -0.398 0.020 1.00 0.00 O ATOM 299 CB ASN A 17 1.968 -0.640 1.229 1.00 0.00 C ATOM 300 CG ASN A 17 2.711 -1.758 1.962 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.955 -2.808 1.405 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.086 -1.586 3.200 1.00 0.00 N ATOM 0 H ASN A 17 1.131 1.259 0.013 1.00 0.00 H new ATOM 0 HA ASN A 17 3.528 0.815 1.571 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.237 -0.184 1.896 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.415 -1.055 0.386 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.580 -2.331 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.885 -0.707 3.676 1.00 0.00 H new ATOM 309 N PHE A 18 3.485 -0.339 -1.532 1.00 0.00 N ATOM 310 CA PHE A 18 4.362 -0.874 -2.623 1.00 0.00 C ATOM 311 C PHE A 18 5.537 0.106 -2.780 1.00 0.00 C ATOM 312 O PHE A 18 6.676 -0.298 -2.920 1.00 0.00 O ATOM 313 CB PHE A 18 3.496 -0.894 -3.892 1.00 0.00 C ATOM 314 CG PHE A 18 4.320 -1.346 -5.075 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.672 -2.693 -5.219 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.735 -0.408 -6.029 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.438 -3.102 -6.316 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.501 -0.817 -7.126 1.00 0.00 C ATOM 319 CZ PHE A 18 5.853 -2.164 -7.269 1.00 0.00 C ATOM 0 H PHE A 18 2.529 -0.139 -1.824 1.00 0.00 H new ATOM 0 HA PHE A 18 4.753 -1.871 -2.420 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.648 -1.564 -3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.090 0.100 -4.080 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.352 -3.416 -4.484 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.464 0.631 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.709 -4.141 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.820 -0.094 -7.862 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.445 -2.480 -8.115 1.00 0.00 H new ATOM 329 N ILE A 19 5.240 1.388 -2.741 1.00 0.00 N ATOM 330 CA ILE A 19 6.284 2.452 -2.866 1.00 0.00 C ATOM 331 C ILE A 19 7.165 2.391 -1.607 1.00 0.00 C ATOM 332 O ILE A 19 8.374 2.463 -1.712 1.00 0.00 O ATOM 333 CB ILE A 19 5.500 3.772 -3.019 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.279 4.048 -4.510 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.231 4.966 -2.393 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.869 3.620 -4.919 1.00 0.00 C ATOM 0 H ILE A 19 4.292 1.745 -2.625 1.00 0.00 H new ATOM 0 HA ILE A 19 6.955 2.341 -3.718 1.00 0.00 H new ATOM 0 HB ILE A 19 4.552 3.656 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.420 5.109 -4.716 1.00 0.00 H new ATOM 0 HG13 ILE A 19 6.018 3.507 -5.102 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.636 5.869 -2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.378 4.785 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.200 5.094 -2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.721 3.820 -5.980 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.743 2.554 -4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.136 4.180 -4.339 1.00 0.00 H new ATOM 348 N SER A 20 6.567 2.250 -0.441 1.00 0.00 N ATOM 349 CA SER A 20 7.340 2.170 0.842 1.00 0.00 C ATOM 350 C SER A 20 8.263 0.945 0.816 1.00 0.00 C ATOM 351 O SER A 20 9.385 1.028 1.276 1.00 0.00 O ATOM 352 CB SER A 20 6.313 2.030 1.969 1.00 0.00 C ATOM 353 OG SER A 20 5.720 3.295 2.228 1.00 0.00 O ATOM 0 H SER A 20 5.556 2.186 -0.326 1.00 0.00 H new ATOM 0 HA SER A 20 7.959 3.056 0.986 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.546 1.307 1.689 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.795 1.651 2.870 1.00 0.00 H new ATOM 0 HG SER A 20 5.061 3.206 2.948 1.00 0.00 H new ATOM 359 N GLY A 21 7.805 -0.168 0.282 1.00 0.00 N ATOM 360 CA GLY A 21 8.633 -1.410 0.203 1.00 0.00 C ATOM 361 C GLY A 21 9.848 -1.127 -0.688 1.00 0.00 C ATOM 362 O GLY A 21 10.962 -1.438 -0.312 1.00 0.00 O ATOM 0 H GLY A 21 6.868 -0.264 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.956 -1.714 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.046 -2.232 -0.207 1.00 0.00 H new ATOM 366 N ILE A 22 9.631 -0.535 -1.843 1.00 0.00 N ATOM 367 CA ILE A 22 10.752 -0.200 -2.784 1.00 0.00 C ATOM 368 C ILE A 22 11.691 0.787 -2.069 1.00 0.00 C ATOM 369 O ILE A 22 12.892 0.584 -2.035 1.00 0.00 O ATOM 370 CB ILE A 22 10.087 0.426 -4.026 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.291 -0.632 -4.810 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.119 1.077 -4.956 1.00 0.00 C ATOM 373 CD1 ILE A 22 10.206 -1.689 -5.441 1.00 0.00 C ATOM 0 H ILE A 22 8.706 -0.265 -2.178 1.00 0.00 H new ATOM 0 HA ILE A 22 11.346 -1.063 -3.083 1.00 0.00 H new ATOM 0 HB ILE A 22 9.408 1.200 -3.667 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.581 -1.120 -4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.710 -0.143 -5.591 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.611 1.507 -5.819 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.649 1.863 -4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.832 0.324 -5.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.602 -2.416 -5.984 1.00 0.00 H new ATOM 0 HD12 ILE A 22 10.899 -1.206 -6.130 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.768 -2.198 -4.658 1.00 0.00 H new ATOM 385 N GLN A 23 11.128 1.834 -1.500 1.00 0.00 N ATOM 386 CA GLN A 23 11.917 2.873 -0.759 1.00 0.00 C ATOM 387 C GLN A 23 12.707 2.216 0.384 1.00 0.00 C ATOM 388 O GLN A 23 13.859 2.536 0.612 1.00 0.00 O ATOM 389 CB GLN A 23 10.892 3.882 -0.217 1.00 0.00 C ATOM 390 CG GLN A 23 11.345 5.328 -0.456 1.00 0.00 C ATOM 391 CD GLN A 23 10.448 6.020 -1.493 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.912 6.409 -2.546 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.175 6.201 -1.250 1.00 0.00 N ATOM 0 H GLN A 23 10.124 2.013 -1.521 1.00 0.00 H new ATOM 0 HA GLN A 23 12.643 3.369 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.928 3.717 -0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.747 3.717 0.851 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.317 5.882 0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.379 5.337 -0.800 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.773 5.879 -0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.585 6.664 -1.941 1.00 0.00 H new ATOM 402 N TYR A 24 12.079 1.301 1.083 1.00 0.00 N ATOM 403 CA TYR A 24 12.725 0.574 2.221 1.00 0.00 C ATOM 404 C TYR A 24 13.914 -0.250 1.707 1.00 0.00 C ATOM 405 O TYR A 24 14.952 -0.258 2.342 1.00 0.00 O ATOM 406 CB TYR A 24 11.641 -0.326 2.841 1.00 0.00 C ATOM 407 CG TYR A 24 12.268 -1.423 3.675 1.00 0.00 C ATOM 408 CD1 TYR A 24 12.897 -1.115 4.887 1.00 0.00 C ATOM 409 CD2 TYR A 24 12.225 -2.749 3.226 1.00 0.00 C ATOM 410 CE1 TYR A 24 13.481 -2.131 5.650 1.00 0.00 C ATOM 411 CE2 TYR A 24 12.811 -3.765 3.988 1.00 0.00 C ATOM 412 CZ TYR A 24 13.438 -3.455 5.200 1.00 0.00 C ATOM 413 OH TYR A 24 14.019 -4.454 5.954 1.00 0.00 O ATOM 0 H TYR A 24 11.115 1.020 0.905 1.00 0.00 H new ATOM 0 HA TYR A 24 13.116 1.262 2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.975 0.274 3.461 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.031 -0.766 2.052 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.931 -0.092 5.233 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.739 -2.987 2.291 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.965 -1.894 6.586 1.00 0.00 H new ATOM 0 HE2 TYR A 24 12.780 -4.787 3.641 1.00 0.00 H new ATOM 0 HH TYR A 24 13.901 -5.316 5.502 1.00 0.00 H new ATOM 423 N LEU A 25 13.772 -0.928 0.590 1.00 0.00 N ATOM 424 CA LEU A 25 14.897 -1.750 0.038 1.00 0.00 C ATOM 425 C LEU A 25 16.080 -0.851 -0.342 1.00 0.00 C ATOM 426 O LEU A 25 17.216 -1.240 -0.157 1.00 0.00 O ATOM 427 CB LEU A 25 14.349 -2.498 -1.184 1.00 0.00 C ATOM 428 CG LEU A 25 14.146 -3.979 -0.842 1.00 0.00 C ATOM 429 CD1 LEU A 25 12.723 -4.208 -0.329 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.374 -4.835 -2.092 1.00 0.00 C ATOM 0 H LEU A 25 12.917 -0.946 0.034 1.00 0.00 H new ATOM 0 HA LEU A 25 15.266 -2.459 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.404 -2.056 -1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.040 -2.401 -2.021 1.00 0.00 H new ATOM 0 HG LEU A 25 14.860 -4.262 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.588 -5.263 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.558 -3.608 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.008 -3.917 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.229 -5.887 -1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.665 -4.543 -2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.391 -4.685 -2.455 1.00 0.00 H new ATOM 442 N ALA A 26 15.823 0.331 -0.855 1.00 0.00 N ATOM 443 CA ALA A 26 16.929 1.264 -1.237 1.00 0.00 C ATOM 444 C ALA A 26 17.720 1.635 0.026 1.00 0.00 C ATOM 445 O ALA A 26 18.936 1.628 0.011 1.00 0.00 O ATOM 446 CB ALA A 26 16.267 2.502 -1.853 1.00 0.00 C ATOM 0 H ALA A 26 14.884 0.691 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 26 17.621 0.815 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 26 17.035 3.216 -2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.688 2.207 -2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.606 2.964 -1.120 1.00 0.00 H new ATOM 452 N GLY A 27 17.033 1.944 1.105 1.00 0.00 N ATOM 453 CA GLY A 27 17.706 2.310 2.389 1.00 0.00 C ATOM 454 C GLY A 27 18.275 1.061 3.076 1.00 0.00 C ATOM 455 O GLY A 27 19.324 1.132 3.689 1.00 0.00 O ATOM 0 H GLY A 27 16.014 1.957 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 27 18.508 3.022 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.994 2.803 3.051 1.00 0.00 H new ATOM 459 N LEU A 28 17.607 -0.069 2.981 1.00 0.00 N ATOM 460 CA LEU A 28 18.099 -1.329 3.620 1.00 0.00 C ATOM 461 C LEU A 28 18.328 -2.386 2.532 1.00 0.00 C ATOM 462 O LEU A 28 17.697 -3.429 2.515 1.00 0.00 O ATOM 463 CB LEU A 28 17.004 -1.749 4.611 1.00 0.00 C ATOM 464 CG LEU A 28 17.361 -1.265 6.020 1.00 0.00 C ATOM 465 CD1 LEU A 28 16.516 -0.041 6.378 1.00 0.00 C ATOM 466 CD2 LEU A 28 17.091 -2.388 7.026 1.00 0.00 C ATOM 0 H LEU A 28 16.726 -0.169 2.477 1.00 0.00 H new ATOM 0 HA LEU A 28 19.048 -1.201 4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.045 -1.330 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.894 -2.833 4.607 1.00 0.00 H new ATOM 0 HG LEU A 28 18.416 -0.992 6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.774 0.299 7.381 1.00 0.00 H new ATOM 0 HD12 LEU A 28 16.712 0.758 5.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.459 -0.306 6.346 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.344 -2.046 8.030 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.037 -2.662 6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.700 -3.256 6.774 1.00 0.00 H new ATOM 478 N SER A 29 19.231 -2.102 1.625 1.00 0.00 N ATOM 479 CA SER A 29 19.550 -3.044 0.505 1.00 0.00 C ATOM 480 C SER A 29 20.465 -4.177 0.993 1.00 0.00 C ATOM 481 O SER A 29 21.675 -4.138 0.844 1.00 0.00 O ATOM 482 CB SER A 29 20.187 -2.234 -0.641 1.00 0.00 C ATOM 483 OG SER A 29 20.647 -0.955 -0.207 1.00 0.00 O ATOM 0 H SER A 29 19.772 -1.238 1.614 1.00 0.00 H new ATOM 0 HA SER A 29 18.641 -3.520 0.137 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.022 -2.796 -1.060 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.458 -2.104 -1.440 1.00 0.00 H new ATOM 0 HG SER A 29 19.910 -0.311 -0.249 1.00 0.00 H new ATOM 489 N THR A 30 19.867 -5.187 1.578 1.00 0.00 N ATOM 490 CA THR A 30 20.628 -6.363 2.104 1.00 0.00 C ATOM 491 C THR A 30 20.459 -7.561 1.155 1.00 0.00 C ATOM 492 O THR A 30 21.467 -8.151 0.802 1.00 0.00 O ATOM 493 CB THR A 30 20.041 -6.648 3.497 1.00 0.00 C ATOM 494 OG1 THR A 30 20.220 -5.517 4.340 1.00 0.00 O ATOM 495 CG2 THR A 30 20.738 -7.849 4.139 1.00 0.00 C ATOM 496 OXT THR A 30 19.333 -7.872 0.795 1.00 0.00 O ATOM 0 H THR A 30 18.858 -5.246 1.716 1.00 0.00 H new ATOM 0 HA THR A 30 21.699 -6.172 2.172 1.00 0.00 H new ATOM 0 HB THR A 30 18.979 -6.864 3.379 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.842 -5.705 5.224 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.309 -8.035 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.599 -8.729 3.511 1.00 0.00 H new ATOM 0 HG23 THR A 30 21.803 -7.640 4.241 1.00 0.00 H new TER 504 THR A 30