USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=8 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 -131:sc= 0.189 USER MOD Set 1.2: A 3 ASN : amide:sc= 0.0206 K(o=0.21,f=-3.9!) USER MOD Single : A 1 GLN : amide:sc= -0.055 X(o=-0.055,f=-0.39) USER MOD Single : A 1 GLN N :NH3+ 139:sc= 0.0278 (180deg=-0.0511) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.125) 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) USER MOD Single : A 15 MET CE :methyl -169:sc= -0.288 (180deg=-0.695) 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) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 43:sc= 0.446 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.521 -0.376 -0.959 1.00 0.00 N ATOM 2 CA GLN A 1 21.197 0.322 -0.925 1.00 0.00 C ATOM 3 C GLN A 1 21.069 1.350 -2.054 1.00 0.00 C ATOM 4 O GLN A 1 22.049 1.881 -2.545 1.00 0.00 O ATOM 5 CB GLN A 1 21.058 0.980 0.459 1.00 0.00 C ATOM 6 CG GLN A 1 22.121 2.067 0.686 1.00 0.00 C ATOM 7 CD GLN A 1 21.490 3.312 1.319 1.00 0.00 C ATOM 8 OE1 GLN A 1 20.472 3.793 0.861 1.00 0.00 O ATOM 9 NE2 GLN A 1 22.052 3.866 2.359 1.00 0.00 N ATOM 0 H1 GLN A 1 22.882 -0.482 0.010 1.00 0.00 H new ATOM 0 H2 GLN A 1 22.407 -1.315 -1.391 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.194 0.184 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 1 20.391 -0.395 -1.084 1.00 0.00 H new ATOM 0 HB2 GLN A 1 20.065 1.418 0.555 1.00 0.00 H new ATOM 0 HB3 GLN A 1 21.146 0.218 1.234 1.00 0.00 H new ATOM 0 HG2 GLN A 1 22.910 1.683 1.333 1.00 0.00 H new ATOM 0 HG3 GLN A 1 22.588 2.331 -0.263 1.00 0.00 H new ATOM 0 HE21 GLN A 1 22.906 3.468 2.749 1.00 0.00 H new ATOM 0 HE22 GLN A 1 21.637 4.696 2.781 1.00 0.00 H new ATOM 20 N THR A 2 19.843 1.607 -2.445 1.00 0.00 N ATOM 21 CA THR A 2 19.521 2.580 -3.537 1.00 0.00 C ATOM 22 C THR A 2 17.991 2.756 -3.595 1.00 0.00 C ATOM 23 O THR A 2 17.360 2.959 -2.571 1.00 0.00 O ATOM 24 CB THR A 2 20.139 1.986 -4.825 1.00 0.00 C ATOM 25 OG1 THR A 2 19.845 2.822 -5.938 1.00 0.00 O ATOM 26 CG2 THR A 2 19.629 0.565 -5.112 1.00 0.00 C ATOM 0 H THR A 2 19.021 1.164 -2.035 1.00 0.00 H new ATOM 0 HA THR A 2 19.932 3.578 -3.384 1.00 0.00 H new ATOM 0 HB THR A 2 21.216 1.932 -4.668 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.496 2.277 -6.674 1.00 0.00 H new ATOM 0 HG21 THR A 2 20.091 0.190 -6.026 1.00 0.00 H new ATOM 0 HG22 THR A 2 19.888 -0.090 -4.280 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.546 0.585 -5.235 1.00 0.00 H new ATOM 34 N ASN A 3 17.400 2.673 -4.761 1.00 0.00 N ATOM 35 CA ASN A 3 15.916 2.821 -4.918 1.00 0.00 C ATOM 36 C ASN A 3 15.165 1.585 -4.408 1.00 0.00 C ATOM 37 O ASN A 3 13.993 1.681 -4.099 1.00 0.00 O ATOM 38 CB ASN A 3 15.639 3.076 -6.408 1.00 0.00 C ATOM 39 CG ASN A 3 15.886 1.819 -7.258 1.00 0.00 C ATOM 40 OD1 ASN A 3 16.924 1.194 -7.159 1.00 0.00 O ATOM 41 ND2 ASN A 3 14.975 1.417 -8.103 1.00 0.00 N ATOM 0 H ASN A 3 17.897 2.504 -5.636 1.00 0.00 H new ATOM 0 HA ASN A 3 15.555 3.655 -4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.607 3.404 -6.535 1.00 0.00 H new ATOM 0 HB3 ASN A 3 16.277 3.886 -6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.138 0.586 -8.672 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.100 1.934 -8.194 1.00 0.00 H new ATOM 48 N TRP A 4 15.822 0.453 -4.316 1.00 0.00 N ATOM 49 CA TRP A 4 15.161 -0.794 -3.820 1.00 0.00 C ATOM 50 C TRP A 4 14.719 -0.564 -2.376 1.00 0.00 C ATOM 51 O TRP A 4 13.561 -0.774 -2.077 1.00 0.00 O ATOM 52 CB TRP A 4 16.190 -1.928 -3.896 1.00 0.00 C ATOM 53 CG TRP A 4 16.301 -2.443 -5.296 1.00 0.00 C ATOM 54 CD1 TRP A 4 17.457 -2.526 -5.990 1.00 0.00 C ATOM 55 CD2 TRP A 4 15.254 -2.944 -6.182 1.00 0.00 C ATOM 56 NE1 TRP A 4 17.193 -3.046 -7.242 1.00 0.00 N ATOM 57 CE2 TRP A 4 15.851 -3.319 -7.411 1.00 0.00 C ATOM 58 CE3 TRP A 4 13.865 -3.109 -6.044 1.00 0.00 C ATOM 59 CZ2 TRP A 4 15.094 -3.839 -8.465 1.00 0.00 C ATOM 60 CZ3 TRP A 4 13.103 -3.630 -7.100 1.00 0.00 C ATOM 61 CH2 TRP A 4 13.713 -3.994 -8.306 1.00 0.00 C ATOM 0 H TRP A 4 16.804 0.340 -4.568 1.00 0.00 H new ATOM 0 HA TRP A 4 14.288 -1.053 -4.418 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.161 -1.569 -3.557 1.00 0.00 H new ATOM 0 HB3 TRP A 4 15.898 -2.737 -3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.430 -2.233 -5.625 1.00 0.00 H new ATOM 0 HE1 TRP A 4 17.904 -3.209 -7.955 1.00 0.00 H new ATOM 0 HE3 TRP A 4 13.381 -2.833 -5.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.571 -4.118 -9.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 12.036 -3.751 -6.982 1.00 0.00 H new ATOM 0 HH2 TRP A 4 13.118 -4.394 -9.113 1.00 0.00 H new ATOM 72 N GLN A 5 15.612 -0.135 -1.510 1.00 0.00 N ATOM 73 CA GLN A 5 15.233 0.119 -0.081 1.00 0.00 C ATOM 74 C GLN A 5 14.052 1.102 -0.044 1.00 0.00 C ATOM 75 O GLN A 5 13.153 0.944 0.762 1.00 0.00 O ATOM 76 CB GLN A 5 16.473 0.689 0.619 1.00 0.00 C ATOM 77 CG GLN A 5 17.488 -0.436 0.866 1.00 0.00 C ATOM 78 CD GLN A 5 17.886 -0.496 2.345 1.00 0.00 C ATOM 79 OE1 GLN A 5 18.745 0.246 2.780 1.00 0.00 O ATOM 80 NE2 GLN A 5 17.308 -1.349 3.147 1.00 0.00 N ATOM 0 H GLN A 5 16.590 0.050 -1.734 1.00 0.00 H new ATOM 0 HA GLN A 5 14.917 -0.791 0.429 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.923 1.470 0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 5 16.189 1.151 1.565 1.00 0.00 H new ATOM 0 HG2 GLN A 5 17.060 -1.391 0.561 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.374 -0.273 0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.586 -1.975 2.791 1.00 0.00 H new ATOM 0 HE22 GLN A 5 17.578 -1.389 4.130 1.00 0.00 H new ATOM 89 N LYS A 6 14.041 2.094 -0.914 1.00 0.00 N ATOM 90 CA LYS A 6 12.911 3.075 -0.946 1.00 0.00 C ATOM 91 C LYS A 6 11.672 2.368 -1.514 1.00 0.00 C ATOM 92 O LYS A 6 10.575 2.599 -1.041 1.00 0.00 O ATOM 93 CB LYS A 6 13.337 4.244 -1.848 1.00 0.00 C ATOM 94 CG LYS A 6 14.556 4.994 -1.288 1.00 0.00 C ATOM 95 CD LYS A 6 14.426 5.248 0.221 1.00 0.00 C ATOM 96 CE LYS A 6 15.082 6.576 0.625 1.00 0.00 C ATOM 97 NZ LYS A 6 16.542 6.483 0.312 1.00 0.00 N ATOM 0 H LYS A 6 14.773 2.262 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 6 12.672 3.452 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.571 3.866 -2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.504 4.938 -1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.459 4.416 -1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.668 5.945 -1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.372 5.262 0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 6 14.890 4.429 0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.628 7.406 0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.931 6.768 1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.046 7.269 0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.916 5.579 0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.680 6.536 -0.717 1.00 0.00 H new ATOM 111 N LEU A 7 11.851 1.516 -2.504 1.00 0.00 N ATOM 112 CA LEU A 7 10.722 0.760 -3.131 1.00 0.00 C ATOM 113 C LEU A 7 10.134 -0.215 -2.103 1.00 0.00 C ATOM 114 O LEU A 7 8.934 -0.381 -2.071 1.00 0.00 O ATOM 115 CB LEU A 7 11.325 0.003 -4.323 1.00 0.00 C ATOM 116 CG LEU A 7 10.259 -0.824 -5.055 1.00 0.00 C ATOM 117 CD1 LEU A 7 10.451 -0.705 -6.569 1.00 0.00 C ATOM 118 CD2 LEU A 7 10.385 -2.297 -4.652 1.00 0.00 C ATOM 0 H LEU A 7 12.763 1.311 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 7 9.917 1.417 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.777 0.712 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.122 -0.654 -3.974 1.00 0.00 H new ATOM 0 HG LEU A 7 9.273 -0.447 -4.783 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.690 -1.295 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.360 0.340 -6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.440 -1.075 -6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.627 -2.883 -5.173 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.376 -2.664 -4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.242 -2.393 -3.576 1.00 0.00 H new ATOM 130 N GLU A 8 10.944 -0.844 -1.281 1.00 0.00 N ATOM 131 CA GLU A 8 10.422 -1.803 -0.252 1.00 0.00 C ATOM 132 C GLU A 8 9.505 -1.036 0.716 1.00 0.00 C ATOM 133 O GLU A 8 8.404 -1.474 1.001 1.00 0.00 O ATOM 134 CB GLU A 8 11.654 -2.373 0.461 1.00 0.00 C ATOM 135 CG GLU A 8 12.363 -3.396 -0.440 1.00 0.00 C ATOM 136 CD GLU A 8 13.850 -3.499 -0.080 1.00 0.00 C ATOM 137 OE1 GLU A 8 14.151 -3.939 1.017 1.00 0.00 O ATOM 138 OE2 GLU A 8 14.676 -3.143 -0.904 1.00 0.00 O ATOM 0 H GLU A 8 11.958 -0.732 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 8 9.835 -2.613 -0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.340 -1.566 0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.355 -2.847 1.396 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.890 -4.372 -0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.256 -3.103 -1.485 1.00 0.00 H new ATOM 145 N VAL A 9 9.952 0.105 1.198 1.00 0.00 N ATOM 146 CA VAL A 9 9.129 0.939 2.133 1.00 0.00 C ATOM 147 C VAL A 9 7.897 1.407 1.343 1.00 0.00 C ATOM 148 O VAL A 9 6.785 1.341 1.832 1.00 0.00 O ATOM 149 CB VAL A 9 10.014 2.125 2.558 1.00 0.00 C ATOM 150 CG1 VAL A 9 9.223 3.124 3.410 1.00 0.00 C ATOM 151 CG2 VAL A 9 11.200 1.626 3.388 1.00 0.00 C ATOM 0 H VAL A 9 10.867 0.497 0.978 1.00 0.00 H new ATOM 0 HA VAL A 9 8.797 0.404 3.022 1.00 0.00 H new ATOM 0 HB VAL A 9 10.363 2.616 1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.872 3.952 3.697 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.380 3.506 2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.854 2.625 4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.819 2.473 3.683 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.832 1.117 4.279 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.794 0.932 2.793 1.00 0.00 H new ATOM 161 N PHE A 10 8.113 1.863 0.126 1.00 0.00 N ATOM 162 CA PHE A 10 7.010 2.342 -0.764 1.00 0.00 C ATOM 163 C PHE A 10 5.998 1.208 -0.983 1.00 0.00 C ATOM 164 O PHE A 10 4.807 1.432 -0.879 1.00 0.00 O ATOM 165 CB PHE A 10 7.685 2.728 -2.091 1.00 0.00 C ATOM 166 CG PHE A 10 6.674 2.812 -3.215 1.00 0.00 C ATOM 167 CD1 PHE A 10 5.720 3.836 -3.226 1.00 0.00 C ATOM 168 CD2 PHE A 10 6.693 1.859 -4.242 1.00 0.00 C ATOM 169 CE1 PHE A 10 4.784 3.909 -4.264 1.00 0.00 C ATOM 170 CE2 PHE A 10 5.756 1.933 -5.280 1.00 0.00 C ATOM 171 CZ PHE A 10 4.803 2.958 -5.291 1.00 0.00 C ATOM 0 H PHE A 10 9.040 1.923 -0.295 1.00 0.00 H new ATOM 0 HA PHE A 10 6.470 3.186 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.190 3.688 -1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.450 1.993 -2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.706 4.570 -2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.429 1.069 -4.233 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.047 4.699 -4.273 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.769 1.199 -6.072 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.082 3.015 -6.093 1.00 0.00 H new ATOM 181 N TRP A 11 6.476 0.022 -1.282 1.00 0.00 N ATOM 182 CA TRP A 11 5.585 -1.154 -1.520 1.00 0.00 C ATOM 183 C TRP A 11 4.694 -1.427 -0.310 1.00 0.00 C ATOM 184 O TRP A 11 3.527 -1.707 -0.494 1.00 0.00 O ATOM 185 CB TRP A 11 6.471 -2.374 -1.795 1.00 0.00 C ATOM 186 CG TRP A 11 5.885 -3.168 -2.917 1.00 0.00 C ATOM 187 CD1 TRP A 11 5.687 -2.689 -4.163 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.420 -4.549 -2.928 1.00 0.00 C ATOM 189 NE1 TRP A 11 5.135 -3.682 -4.946 1.00 0.00 N ATOM 190 CE2 TRP A 11 4.950 -4.849 -4.232 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.360 -5.558 -1.952 1.00 0.00 C ATOM 192 CZ2 TRP A 11 4.440 -6.110 -4.551 1.00 0.00 C ATOM 193 CZ3 TRP A 11 4.848 -6.824 -2.271 1.00 0.00 C ATOM 194 CH2 TRP A 11 4.389 -7.101 -3.565 1.00 0.00 C ATOM 0 H TRP A 11 7.471 -0.182 -1.372 1.00 0.00 H new ATOM 0 HA TRP A 11 4.935 -0.947 -2.370 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.481 -2.054 -2.050 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.548 -2.991 -0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.923 -1.688 -4.494 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.894 -3.568 -5.930 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.710 -5.357 -0.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.088 -6.318 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.807 -7.592 -1.513 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.996 -8.079 -3.801 1.00 0.00 H new ATOM 205 N ALA A 12 5.215 -1.348 0.894 1.00 0.00 N ATOM 206 CA ALA A 12 4.361 -1.607 2.093 1.00 0.00 C ATOM 207 C ALA A 12 3.273 -0.526 2.166 1.00 0.00 C ATOM 208 O ALA A 12 2.129 -0.835 2.433 1.00 0.00 O ATOM 209 CB ALA A 12 5.268 -1.570 3.325 1.00 0.00 C ATOM 0 H ALA A 12 6.188 -1.117 1.094 1.00 0.00 H new ATOM 0 HA ALA A 12 3.870 -2.579 2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.674 -1.756 4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.037 -2.337 3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.740 -0.590 3.400 1.00 0.00 H new ATOM 215 N LYS A 13 3.624 0.717 1.915 1.00 0.00 N ATOM 216 CA LYS A 13 2.623 1.832 1.946 1.00 0.00 C ATOM 217 C LYS A 13 1.656 1.631 0.766 1.00 0.00 C ATOM 218 O LYS A 13 0.470 1.861 0.897 1.00 0.00 O ATOM 219 CB LYS A 13 3.417 3.139 1.809 1.00 0.00 C ATOM 220 CG LYS A 13 2.872 4.194 2.779 1.00 0.00 C ATOM 221 CD LYS A 13 1.955 5.176 2.040 1.00 0.00 C ATOM 222 CE LYS A 13 2.170 6.603 2.561 1.00 0.00 C ATOM 223 NZ LYS A 13 3.398 7.127 1.888 1.00 0.00 N ATOM 0 H LYS A 13 4.575 1.008 1.687 1.00 0.00 H new ATOM 0 HA LYS A 13 2.039 1.856 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.472 2.956 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.351 3.507 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.321 3.707 3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.698 4.735 3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.158 5.138 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.914 4.885 2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.308 7.231 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.292 6.605 3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.584 8.097 2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.209 6.521 2.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.256 7.128 0.858 1.00 0.00 H new ATOM 237 N HIS A 14 2.163 1.193 -0.366 1.00 0.00 N ATOM 238 CA HIS A 14 1.327 0.942 -1.582 1.00 0.00 C ATOM 239 C HIS A 14 0.381 -0.226 -1.270 1.00 0.00 C ATOM 240 O HIS A 14 -0.806 -0.132 -1.516 1.00 0.00 O ATOM 241 CB HIS A 14 2.328 0.585 -2.690 1.00 0.00 C ATOM 242 CG HIS A 14 1.632 0.476 -4.018 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.600 1.528 -4.916 1.00 0.00 N ATOM 244 CD2 HIS A 14 0.941 -0.550 -4.614 1.00 0.00 C ATOM 245 CE1 HIS A 14 0.911 1.119 -5.995 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.486 -0.140 -5.865 1.00 0.00 N ATOM 0 H HIS A 14 3.155 0.994 -0.498 1.00 0.00 H new ATOM 0 HA HIS A 14 0.715 1.792 -1.885 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.107 1.346 -2.743 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.820 -0.358 -2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.776 -1.525 -4.180 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.724 1.734 -6.863 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.055 -0.684 -6.537 1.00 0.00 H new ATOM 254 N MET A 15 0.901 -1.305 -0.723 1.00 0.00 N ATOM 255 CA MET A 15 0.058 -2.491 -0.368 1.00 0.00 C ATOM 256 C MET A 15 -0.913 -2.067 0.739 1.00 0.00 C ATOM 257 O MET A 15 -2.059 -2.468 0.720 1.00 0.00 O ATOM 258 CB MET A 15 1.000 -3.596 0.128 1.00 0.00 C ATOM 259 CG MET A 15 0.407 -4.970 -0.201 1.00 0.00 C ATOM 260 SD MET A 15 1.282 -5.704 -1.607 1.00 0.00 S ATOM 261 CE MET A 15 0.599 -4.648 -2.909 1.00 0.00 C ATOM 0 H MET A 15 1.892 -1.412 -0.505 1.00 0.00 H new ATOM 0 HA MET A 15 -0.514 -2.858 -1.220 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.978 -3.490 -0.341 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.150 -3.503 1.204 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.483 -5.625 0.667 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.653 -4.871 -0.434 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.860 -5.058 -3.885 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.486 -4.606 -2.812 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.011 -3.643 -2.816 1.00 0.00 H new ATOM 271 N TRP A 16 -0.466 -1.259 1.678 1.00 0.00 N ATOM 272 CA TRP A 16 -1.348 -0.782 2.786 1.00 0.00 C ATOM 273 C TRP A 16 -2.448 0.069 2.149 1.00 0.00 C ATOM 274 O TRP A 16 -3.609 -0.095 2.464 1.00 0.00 O ATOM 275 CB TRP A 16 -0.485 0.088 3.712 1.00 0.00 C ATOM 276 CG TRP A 16 -1.359 0.893 4.627 1.00 0.00 C ATOM 277 CD1 TRP A 16 -1.829 0.462 5.811 1.00 0.00 C ATOM 278 CD2 TRP A 16 -1.881 2.242 4.452 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.600 1.455 6.386 1.00 0.00 N ATOM 280 CE2 TRP A 16 -2.663 2.577 5.584 1.00 0.00 C ATOM 281 CE3 TRP A 16 -1.748 3.194 3.432 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -3.291 3.822 5.693 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.375 4.442 3.534 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.144 4.757 4.662 1.00 0.00 C ATOM 0 H TRP A 16 0.490 -0.907 1.719 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.790 -1.602 3.352 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.184 -0.543 4.297 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.143 0.753 3.118 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.635 -0.508 6.245 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.064 1.369 7.290 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.156 2.963 2.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.884 4.059 6.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.265 5.165 2.739 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.624 5.722 4.736 1.00 0.00 H new ATOM 295 N ASN A 17 -2.082 0.968 1.263 1.00 0.00 N ATOM 296 CA ASN A 17 -3.103 1.831 0.602 1.00 0.00 C ATOM 297 C ASN A 17 -4.051 0.919 -0.186 1.00 0.00 C ATOM 298 O ASN A 17 -5.250 1.115 -0.142 1.00 0.00 O ATOM 299 CB ASN A 17 -2.358 2.819 -0.305 1.00 0.00 C ATOM 300 CG ASN A 17 -3.056 4.180 -0.275 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.470 5.152 0.154 1.00 0.00 O ATOM 302 ND2 ASN A 17 -4.283 4.308 -0.708 1.00 0.00 N ATOM 0 H ASN A 17 -1.119 1.138 0.972 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.698 2.402 1.315 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.325 2.923 0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.328 2.438 -1.326 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.740 5.220 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.783 3.496 -1.070 1.00 0.00 H new ATOM 309 N PHE A 18 -3.518 -0.071 -0.873 1.00 0.00 N ATOM 310 CA PHE A 18 -4.355 -1.037 -1.657 1.00 0.00 C ATOM 311 C PHE A 18 -5.333 -1.684 -0.660 1.00 0.00 C ATOM 312 O PHE A 18 -6.517 -1.796 -0.919 1.00 0.00 O ATOM 313 CB PHE A 18 -3.349 -2.052 -2.232 1.00 0.00 C ATOM 314 CG PHE A 18 -4.033 -3.302 -2.739 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.783 -3.267 -3.920 1.00 0.00 C ATOM 316 CD2 PHE A 18 -3.912 -4.500 -2.023 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.412 -4.427 -4.386 1.00 0.00 C ATOM 318 CE2 PHE A 18 -4.541 -5.660 -2.489 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.291 -5.624 -3.670 1.00 0.00 C ATOM 0 H PHE A 18 -2.515 -0.251 -0.922 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.939 -0.596 -2.465 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.791 -1.588 -3.046 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.626 -2.321 -1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.876 -2.344 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.333 -4.528 -1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.991 -4.399 -5.298 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.448 -6.584 -1.937 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.776 -6.519 -4.029 1.00 0.00 H new ATOM 329 N ILE A 19 -4.816 -2.088 0.480 1.00 0.00 N ATOM 330 CA ILE A 19 -5.631 -2.724 1.564 1.00 0.00 C ATOM 331 C ILE A 19 -6.664 -1.716 2.097 1.00 0.00 C ATOM 332 O ILE A 19 -7.802 -2.079 2.327 1.00 0.00 O ATOM 333 CB ILE A 19 -4.593 -3.187 2.613 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.713 -4.701 2.813 1.00 0.00 C ATOM 335 CG2 ILE A 19 -4.701 -2.484 3.975 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.324 -5.439 1.528 1.00 0.00 C ATOM 0 H ILE A 19 -3.826 -1.998 0.709 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.225 -3.577 1.235 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.618 -2.912 2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.068 -5.019 3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.735 -4.958 3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.935 -2.872 4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.559 -1.411 3.843 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -5.686 -2.670 4.403 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.414 -6.514 1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.987 -5.133 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.294 -5.195 1.266 1.00 0.00 H new ATOM 348 N SER A 20 -6.273 -0.473 2.288 1.00 0.00 N ATOM 349 CA SER A 20 -7.208 0.577 2.803 1.00 0.00 C ATOM 350 C SER A 20 -8.356 0.821 1.815 1.00 0.00 C ATOM 351 O SER A 20 -9.468 1.036 2.250 1.00 0.00 O ATOM 352 CB SER A 20 -6.397 1.862 3.003 1.00 0.00 C ATOM 353 OG SER A 20 -7.040 2.670 3.983 1.00 0.00 O ATOM 0 H SER A 20 -5.327 -0.140 2.104 1.00 0.00 H new ATOM 0 HA SER A 20 -7.653 0.252 3.744 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.383 1.621 3.321 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.315 2.406 2.062 1.00 0.00 H new ATOM 0 HG SER A 20 -6.525 3.493 4.117 1.00 0.00 H new ATOM 359 N GLY A 21 -8.110 0.785 0.523 1.00 0.00 N ATOM 360 CA GLY A 21 -9.199 1.008 -0.479 1.00 0.00 C ATOM 361 C GLY A 21 -10.208 -0.144 -0.377 1.00 0.00 C ATOM 362 O GLY A 21 -11.403 0.088 -0.346 1.00 0.00 O ATOM 0 H GLY A 21 -7.190 0.608 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.694 1.961 -0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.782 1.057 -1.485 1.00 0.00 H new ATOM 366 N ILE A 22 -9.722 -1.366 -0.315 1.00 0.00 N ATOM 367 CA ILE A 22 -10.615 -2.566 -0.203 1.00 0.00 C ATOM 368 C ILE A 22 -11.381 -2.466 1.125 1.00 0.00 C ATOM 369 O ILE A 22 -12.590 -2.591 1.148 1.00 0.00 O ATOM 370 CB ILE A 22 -9.702 -3.806 -0.233 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.999 -3.920 -1.591 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.515 -5.085 -0.001 1.00 0.00 C ATOM 373 CD1 ILE A 22 -7.711 -4.733 -1.435 1.00 0.00 C ATOM 0 H ILE A 22 -8.726 -1.584 -0.338 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.341 -2.629 -1.014 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.964 -3.691 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.659 -4.400 -2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.770 -2.927 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.850 -5.948 -0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.005 -5.033 0.971 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.268 -5.184 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.212 -4.813 -2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.050 -4.235 -0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.953 -5.730 -1.067 1.00 0.00 H new ATOM 385 N GLN A 23 -10.674 -2.235 2.210 1.00 0.00 N ATOM 386 CA GLN A 23 -11.312 -2.108 3.560 1.00 0.00 C ATOM 387 C GLN A 23 -12.305 -0.937 3.572 1.00 0.00 C ATOM 388 O GLN A 23 -13.371 -1.043 4.150 1.00 0.00 O ATOM 389 CB GLN A 23 -10.158 -1.900 4.552 1.00 0.00 C ATOM 390 CG GLN A 23 -10.639 -2.110 5.993 1.00 0.00 C ATOM 391 CD GLN A 23 -9.625 -2.946 6.784 1.00 0.00 C ATOM 392 OE1 GLN A 23 -8.957 -2.434 7.659 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.468 -4.217 6.527 1.00 0.00 N ATOM 0 H GLN A 23 -9.660 -2.127 2.214 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.889 -2.993 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.349 -2.596 4.328 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.753 -0.894 4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -10.781 -1.145 6.479 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -11.607 -2.610 5.990 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.022 -4.661 5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.792 -4.765 7.058 1.00 0.00 H new ATOM 402 N TYR A 24 -11.954 0.154 2.933 1.00 0.00 N ATOM 403 CA TYR A 24 -12.844 1.357 2.867 1.00 0.00 C ATOM 404 C TYR A 24 -14.187 0.963 2.241 1.00 0.00 C ATOM 405 O TYR A 24 -15.220 1.351 2.742 1.00 0.00 O ATOM 406 CB TYR A 24 -12.138 2.410 2.000 1.00 0.00 C ATOM 407 CG TYR A 24 -13.035 3.617 1.837 1.00 0.00 C ATOM 408 CD1 TYR A 24 -13.059 4.602 2.830 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.843 3.747 0.700 1.00 0.00 C ATOM 410 CE1 TYR A 24 -13.890 5.718 2.688 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.674 4.862 0.558 1.00 0.00 C ATOM 412 CZ TYR A 24 -14.697 5.846 1.552 1.00 0.00 C ATOM 413 OH TYR A 24 -15.516 6.946 1.411 1.00 0.00 O ATOM 0 H TYR A 24 -11.066 0.263 2.443 1.00 0.00 H new ATOM 0 HA TYR A 24 -13.035 1.758 3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.196 2.704 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.896 1.989 1.024 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.436 4.501 3.706 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.824 2.986 -0.066 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -13.909 6.479 3.454 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.297 4.964 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 24 -16.008 6.881 0.566 1.00 0.00 H new ATOM 423 N LEU A 25 -14.175 0.204 1.170 1.00 0.00 N ATOM 424 CA LEU A 25 -15.455 -0.216 0.520 1.00 0.00 C ATOM 425 C LEU A 25 -16.192 -1.219 1.419 1.00 0.00 C ATOM 426 O LEU A 25 -17.394 -1.123 1.570 1.00 0.00 O ATOM 427 CB LEU A 25 -15.074 -0.836 -0.828 1.00 0.00 C ATOM 428 CG LEU A 25 -15.252 0.208 -1.935 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.985 1.056 -2.066 1.00 0.00 C ATOM 430 CD2 LEU A 25 -15.529 -0.493 -3.267 1.00 0.00 C ATOM 0 H LEU A 25 -13.329 -0.143 0.718 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.131 0.625 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.041 -1.183 -0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.698 -1.707 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 25 -16.093 0.853 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.122 1.795 -2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.789 1.565 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.141 0.413 -2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.655 0.253 -4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.691 -1.144 -3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.438 -1.088 -3.183 1.00 0.00 H new ATOM 442 N ALA A 26 -15.487 -2.157 2.012 1.00 0.00 N ATOM 443 CA ALA A 26 -16.117 -3.177 2.915 1.00 0.00 C ATOM 444 C ALA A 26 -16.989 -2.506 3.991 1.00 0.00 C ATOM 445 O ALA A 26 -18.067 -2.987 4.288 1.00 0.00 O ATOM 446 CB ALA A 26 -14.958 -3.945 3.558 1.00 0.00 C ATOM 0 H ALA A 26 -14.478 -2.260 1.905 1.00 0.00 H new ATOM 0 HA ALA A 26 -16.776 -3.841 2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.354 -4.706 4.230 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.362 -4.423 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.332 -3.254 4.122 1.00 0.00 H new ATOM 452 N GLY A 27 -16.534 -1.412 4.561 1.00 0.00 N ATOM 453 CA GLY A 27 -17.321 -0.693 5.610 1.00 0.00 C ATOM 454 C GLY A 27 -17.784 0.691 5.121 1.00 0.00 C ATOM 455 O GLY A 27 -18.252 1.475 5.926 1.00 0.00 O ATOM 0 H GLY A 27 -15.636 -0.983 4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -18.189 -1.291 5.888 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.713 -0.578 6.507 1.00 0.00 H new ATOM 459 N LEU A 28 -17.666 1.002 3.845 1.00 0.00 N ATOM 460 CA LEU A 28 -18.093 2.329 3.297 1.00 0.00 C ATOM 461 C LEU A 28 -18.074 2.305 1.756 1.00 0.00 C ATOM 462 O LEU A 28 -17.325 3.029 1.122 1.00 0.00 O ATOM 463 CB LEU A 28 -17.095 3.358 3.857 1.00 0.00 C ATOM 464 CG LEU A 28 -17.827 4.601 4.375 1.00 0.00 C ATOM 465 CD1 LEU A 28 -16.864 5.440 5.217 1.00 0.00 C ATOM 466 CD2 LEU A 28 -18.328 5.442 3.197 1.00 0.00 C ATOM 0 H LEU A 28 -17.280 0.369 3.145 1.00 0.00 H new ATOM 0 HA LEU A 28 -19.113 2.580 3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -16.517 2.908 4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -16.387 3.645 3.079 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.677 4.289 4.982 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -17.381 6.325 5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.508 4.848 6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.016 5.745 4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.847 6.323 3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -17.481 5.753 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -19.013 4.849 2.592 1.00 0.00 H new ATOM 478 N SER A 29 -18.895 1.481 1.146 1.00 0.00 N ATOM 479 CA SER A 29 -18.943 1.402 -0.349 1.00 0.00 C ATOM 480 C SER A 29 -20.214 2.099 -0.849 1.00 0.00 C ATOM 481 O SER A 29 -21.293 1.537 -0.773 1.00 0.00 O ATOM 482 CB SER A 29 -18.939 -0.082 -0.742 1.00 0.00 C ATOM 483 OG SER A 29 -19.944 -0.795 -0.029 1.00 0.00 O ATOM 0 H SER A 29 -19.540 0.854 1.626 1.00 0.00 H new ATOM 0 HA SER A 29 -18.084 1.899 -0.799 1.00 0.00 H new ATOM 0 HB2 SER A 29 -19.109 -0.180 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 29 -17.961 -0.516 -0.533 1.00 0.00 H new ATOM 0 HG SER A 29 -20.771 -0.269 -0.016 1.00 0.00 H new ATOM 489 N THR A 30 -20.077 3.308 -1.350 1.00 0.00 N ATOM 490 CA THR A 30 -21.224 4.119 -1.878 1.00 0.00 C ATOM 491 C THR A 30 -22.209 4.465 -0.746 1.00 0.00 C ATOM 492 O THR A 30 -21.882 5.363 0.013 1.00 0.00 O ATOM 493 CB THR A 30 -21.864 3.315 -3.030 1.00 0.00 C ATOM 494 OG1 THR A 30 -20.869 2.782 -3.901 1.00 0.00 O ATOM 495 CG2 THR A 30 -22.808 4.211 -3.836 1.00 0.00 C ATOM 496 OXT THR A 30 -23.263 3.854 -0.633 1.00 0.00 O ATOM 0 H THR A 30 -19.177 3.784 -1.416 1.00 0.00 H new ATOM 0 HA THR A 30 -20.891 5.080 -2.269 1.00 0.00 H new ATOM 0 HB THR A 30 -22.423 2.490 -2.589 1.00 0.00 H new ATOM 0 HG1 THR A 30 -21.301 2.276 -4.621 1.00 0.00 H new ATOM 0 HG21 THR A 30 -23.254 3.634 -4.646 1.00 0.00 H new ATOM 0 HG22 THR A 30 -23.595 4.590 -3.184 1.00 0.00 H new ATOM 0 HG23 THR A 30 -22.248 5.048 -4.253 1.00 0.00 H new TER 504 THR A 30