USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 hydrogens (2 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 5 HIS : no HD1:sc= -0.0237 K(o=0.26,f=-1.1) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 172:sc= 0.28 (180deg=0.265) USER MOD Single : A 1 THR N :NH3+ -177:sc=-1.26e-05 (180deg=-0.0168) USER MOD Single : A 1 THR OG1 : rot -84:sc= 0.595 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.704 -1.076 -6.890 1.00 0.00 N ATOM 2 CA THR A 1 -10.354 -0.767 -8.290 1.00 0.00 C ATOM 3 C THR A 1 -8.871 -1.008 -8.585 1.00 0.00 C ATOM 4 O THR A 1 -8.541 -1.519 -9.652 1.00 0.00 O ATOM 5 CB THR A 1 -10.813 0.646 -8.690 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.582 0.866 -10.066 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.166 1.769 -7.870 1.00 0.00 C ATOM 0 H1 THR A 1 -11.727 -0.947 -6.751 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.448 -2.061 -6.677 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.185 -0.438 -6.253 1.00 0.00 H new ATOM 0 HA THR A 1 -10.904 -1.467 -8.919 1.00 0.00 H new ATOM 0 HB THR A 1 -11.881 0.683 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.656 1.156 -10.200 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.542 2.733 -8.213 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.412 1.638 -6.816 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.084 1.735 -7.997 1.00 0.00 H new ATOM 17 N TYR A 2 -7.988 -0.634 -7.649 1.00 0.00 N ATOM 18 CA TYR A 2 -6.541 -0.787 -7.740 1.00 0.00 C ATOM 19 C TYR A 2 -5.889 -0.260 -6.462 1.00 0.00 C ATOM 20 O TYR A 2 -6.566 0.294 -5.595 1.00 0.00 O ATOM 21 CB TYR A 2 -5.981 -0.069 -8.981 1.00 0.00 C ATOM 22 CG TYR A 2 -6.481 1.346 -9.210 1.00 0.00 C ATOM 23 CD1 TYR A 2 -6.090 2.393 -8.355 1.00 0.00 C ATOM 24 CD2 TYR A 2 -7.338 1.616 -10.294 1.00 0.00 C ATOM 25 CE1 TYR A 2 -6.556 3.699 -8.580 1.00 0.00 C ATOM 26 CE2 TYR A 2 -7.798 2.922 -10.523 1.00 0.00 C ATOM 27 CZ TYR A 2 -7.408 3.965 -9.665 1.00 0.00 C ATOM 28 OH TYR A 2 -7.857 5.235 -9.881 1.00 0.00 O ATOM 0 H TYR A 2 -8.281 -0.199 -6.774 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.307 -1.846 -7.847 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.894 -0.041 -8.901 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.221 -0.665 -9.861 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.430 2.192 -7.524 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.642 0.815 -10.952 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.259 4.499 -7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.452 3.126 -11.358 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.435 5.247 -10.672 1.00 0.00 H new ATOM 38 N SER A 3 -4.563 -0.407 -6.376 1.00 0.00 N ATOM 39 CA SER A 3 -3.725 0.201 -5.357 1.00 0.00 C ATOM 40 C SER A 3 -2.454 0.696 -6.045 1.00 0.00 C ATOM 41 O SER A 3 -1.707 -0.108 -6.601 1.00 0.00 O ATOM 42 CB SER A 3 -3.421 -0.825 -4.261 1.00 0.00 C ATOM 43 OG SER A 3 -2.595 -0.253 -3.269 1.00 0.00 O ATOM 0 H SER A 3 -4.033 -0.973 -7.039 1.00 0.00 H new ATOM 0 HA SER A 3 -4.224 1.042 -4.877 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.351 -1.174 -3.812 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.930 -1.696 -4.695 1.00 0.00 H new ATOM 0 HG SER A 3 -2.410 -0.919 -2.574 1.00 0.00 H new ATOM 49 N CYS A 4 -2.227 2.016 -6.027 1.00 0.00 N ATOM 50 CA CYS A 4 -1.087 2.646 -6.677 1.00 0.00 C ATOM 51 C CYS A 4 -0.014 2.923 -5.625 1.00 0.00 C ATOM 52 O CYS A 4 -0.293 3.554 -4.607 1.00 0.00 O ATOM 53 CB CYS A 4 -1.519 3.929 -7.396 1.00 0.00 C ATOM 54 SG CYS A 4 -2.834 3.807 -8.648 1.00 0.00 S ATOM 0 H CYS A 4 -2.841 2.678 -5.553 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.674 1.980 -7.435 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.844 4.642 -6.639 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.638 4.354 -7.877 1.00 0.00 H new ATOM 59 N HIS A 5 1.196 2.406 -5.864 1.00 0.00 N ATOM 60 CA HIS A 5 2.295 2.364 -4.910 1.00 0.00 C ATOM 61 C HIS A 5 3.622 2.665 -5.611 1.00 0.00 C ATOM 62 O HIS A 5 3.682 2.725 -6.838 1.00 0.00 O ATOM 63 CB HIS A 5 2.333 0.966 -4.276 1.00 0.00 C ATOM 64 CG HIS A 5 2.671 -0.117 -5.272 1.00 0.00 C ATOM 65 ND1 HIS A 5 1.732 -0.584 -6.192 1.00 0.00 N ATOM 66 CD2 HIS A 5 3.865 -0.747 -5.502 1.00 0.00 C ATOM 67 CE1 HIS A 5 2.400 -1.455 -6.952 1.00 0.00 C ATOM 68 NE2 HIS A 5 3.683 -1.590 -6.579 1.00 0.00 N ATOM 0 H HIS A 5 1.440 1.991 -6.763 1.00 0.00 H new ATOM 0 HA HIS A 5 2.144 3.119 -4.138 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.068 0.956 -3.472 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.365 0.750 -3.825 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.779 -0.609 -4.944 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.957 -1.993 -7.777 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.384 -2.195 -7.007 1.00 0.00 H new ATOM 76 N PHE A 6 4.692 2.804 -4.819 1.00 0.00 N ATOM 77 CA PHE A 6 6.060 2.883 -5.309 1.00 0.00 C ATOM 78 C PHE A 6 6.746 1.539 -5.071 1.00 0.00 C ATOM 79 O PHE A 6 6.936 1.136 -3.925 1.00 0.00 O ATOM 80 CB PHE A 6 6.813 4.015 -4.606 1.00 0.00 C ATOM 81 CG PHE A 6 8.206 4.237 -5.163 1.00 0.00 C ATOM 82 CD1 PHE A 6 8.373 4.883 -6.402 1.00 0.00 C ATOM 83 CD2 PHE A 6 9.332 3.747 -4.474 1.00 0.00 C ATOM 84 CE1 PHE A 6 9.661 5.078 -6.928 1.00 0.00 C ATOM 85 CE2 PHE A 6 10.620 3.949 -4.997 1.00 0.00 C ATOM 86 CZ PHE A 6 10.786 4.623 -6.219 1.00 0.00 C ATOM 0 H PHE A 6 4.623 2.865 -3.803 1.00 0.00 H new ATOM 0 HA PHE A 6 6.059 3.101 -6.377 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.240 4.937 -4.699 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.885 3.790 -3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.509 5.230 -6.950 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.205 3.215 -3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.787 5.578 -7.877 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.484 3.586 -4.459 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.777 4.791 -6.613 1.00 0.00 H new ATOM 96 N GLY A 7 7.112 0.846 -6.153 1.00 0.00 N ATOM 97 CA GLY A 7 7.818 -0.421 -6.095 1.00 0.00 C ATOM 98 C GLY A 7 7.996 -0.969 -7.514 1.00 0.00 C ATOM 99 O GLY A 7 7.064 -0.861 -8.309 1.00 0.00 O ATOM 0 H GLY A 7 6.920 1.161 -7.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.790 -0.287 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.261 -1.133 -5.486 1.00 0.00 H new ATOM 103 N PRO A 8 9.151 -1.566 -7.858 1.00 0.00 N ATOM 104 CA PRO A 8 10.305 -1.797 -6.997 1.00 0.00 C ATOM 105 C PRO A 8 11.102 -0.508 -6.770 1.00 0.00 C ATOM 106 O PRO A 8 11.470 -0.210 -5.635 1.00 0.00 O ATOM 107 CB PRO A 8 11.137 -2.861 -7.719 1.00 0.00 C ATOM 108 CG PRO A 8 10.810 -2.645 -9.196 1.00 0.00 C ATOM 109 CD PRO A 8 9.358 -2.167 -9.166 1.00 0.00 C ATOM 0 HA PRO A 8 10.009 -2.129 -6.002 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.202 -2.736 -7.523 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.869 -3.866 -7.394 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.468 -1.904 -9.650 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.920 -3.564 -9.771 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.171 -1.444 -9.960 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.672 -2.999 -9.324 1.00 0.00 H new ATOM 117 N LEU A 9 11.349 0.257 -7.840 1.00 0.00 N ATOM 118 CA LEU A 9 11.981 1.570 -7.781 1.00 0.00 C ATOM 119 C LEU A 9 11.297 2.523 -8.773 1.00 0.00 C ATOM 120 O LEU A 9 11.909 3.478 -9.248 1.00 0.00 O ATOM 121 CB LEU A 9 13.488 1.407 -8.054 1.00 0.00 C ATOM 122 CG LEU A 9 14.359 2.561 -7.525 1.00 0.00 C ATOM 123 CD1 LEU A 9 14.501 2.509 -5.998 1.00 0.00 C ATOM 124 CD2 LEU A 9 15.753 2.469 -8.155 1.00 0.00 C ATOM 0 H LEU A 9 11.108 -0.030 -8.789 1.00 0.00 H new ATOM 0 HA LEU A 9 11.867 2.012 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.828 0.475 -7.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.642 1.315 -9.129 1.00 0.00 H new ATOM 0 HG LEU A 9 13.873 3.499 -7.793 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.122 3.339 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.516 2.584 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.966 1.567 -5.708 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.374 3.284 -7.784 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.210 1.515 -7.891 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.668 2.542 -9.239 1.00 0.00 H new ATOM 136 N THR A 10 10.027 2.252 -9.098 1.00 0.00 N ATOM 137 CA THR A 10 9.201 3.040 -10.001 1.00 0.00 C ATOM 138 C THR A 10 7.786 3.099 -9.429 1.00 0.00 C ATOM 139 O THR A 10 7.412 2.249 -8.623 1.00 0.00 O ATOM 140 CB THR A 10 9.192 2.401 -11.399 1.00 0.00 C ATOM 141 OG1 THR A 10 8.779 1.052 -11.314 1.00 0.00 O ATOM 142 CG2 THR A 10 10.568 2.463 -12.069 1.00 0.00 C ATOM 0 H THR A 10 9.533 1.443 -8.720 1.00 0.00 H new ATOM 0 HA THR A 10 9.602 4.049 -10.095 1.00 0.00 H new ATOM 0 HB THR A 10 8.491 2.972 -12.008 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.775 0.654 -12.210 1.00 0.00 H new ATOM 0 HG21 THR A 10 10.514 2.000 -13.054 1.00 0.00 H new ATOM 0 HG22 THR A 10 10.875 3.504 -12.173 1.00 0.00 H new ATOM 0 HG23 THR A 10 11.295 1.930 -11.457 1.00 0.00 H new ATOM 150 N TRP A 11 6.989 4.084 -9.859 1.00 0.00 N ATOM 151 CA TRP A 11 5.579 4.135 -9.508 1.00 0.00 C ATOM 152 C TRP A 11 4.815 3.123 -10.362 1.00 0.00 C ATOM 153 O TRP A 11 4.930 3.145 -11.587 1.00 0.00 O ATOM 154 CB TRP A 11 5.025 5.549 -9.686 1.00 0.00 C ATOM 155 CG TRP A 11 3.655 5.726 -9.108 1.00 0.00 C ATOM 156 CD1 TRP A 11 2.494 5.717 -9.798 1.00 0.00 C ATOM 157 CD2 TRP A 11 3.282 5.871 -7.706 1.00 0.00 C ATOM 158 NE1 TRP A 11 1.431 5.861 -8.930 1.00 0.00 N ATOM 159 CE2 TRP A 11 1.862 5.949 -7.621 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.003 5.943 -6.495 1.00 0.00 C ATOM 161 CZ2 TRP A 11 1.193 6.091 -6.396 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.341 6.064 -5.259 1.00 0.00 C ATOM 163 CH2 TRP A 11 1.938 6.133 -5.207 1.00 0.00 C ATOM 0 H TRP A 11 7.304 4.853 -10.450 1.00 0.00 H new ATOM 0 HA TRP A 11 5.455 3.874 -8.457 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.705 6.260 -9.216 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.997 5.790 -10.749 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.410 5.613 -10.870 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.453 5.898 -9.218 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.082 5.905 -6.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.116 6.167 -6.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.915 6.104 -4.345 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.435 6.218 -4.255 1.00 0.00 H new ATOM 174 N VAL A 12 4.061 2.229 -9.713 1.00 0.00 N ATOM 175 CA VAL A 12 3.315 1.153 -10.353 1.00 0.00 C ATOM 176 C VAL A 12 1.921 1.092 -9.728 1.00 0.00 C ATOM 177 O VAL A 12 1.755 1.397 -8.549 1.00 0.00 O ATOM 178 CB VAL A 12 4.082 -0.176 -10.199 1.00 0.00 C ATOM 179 CG1 VAL A 12 3.294 -1.364 -10.770 1.00 0.00 C ATOM 180 CG2 VAL A 12 5.436 -0.111 -10.920 1.00 0.00 C ATOM 0 H VAL A 12 3.953 2.239 -8.699 1.00 0.00 H new ATOM 0 HA VAL A 12 3.205 1.337 -11.422 1.00 0.00 H new ATOM 0 HB VAL A 12 4.228 -0.324 -9.129 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.871 -2.279 -10.640 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.344 -1.457 -10.244 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.107 -1.200 -11.831 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.959 -1.059 -10.798 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.274 0.080 -11.981 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.037 0.692 -10.494 1.00 0.00 H new ATOM 190 N CYS A 13 0.918 0.709 -10.526 1.00 0.00 N ATOM 191 CA CYS A 13 -0.451 0.508 -10.075 1.00 0.00 C ATOM 192 C CYS A 13 -1.040 -0.723 -10.767 1.00 0.00 C ATOM 193 O CYS A 13 -0.500 -1.173 -11.778 1.00 0.00 O ATOM 194 CB CYS A 13 -1.259 1.789 -10.315 1.00 0.00 C ATOM 195 SG CYS A 13 -2.778 1.887 -9.338 1.00 0.00 S ATOM 0 H CYS A 13 1.045 0.528 -11.522 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.485 0.311 -9.003 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.633 2.651 -10.084 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.513 1.854 -11.373 1.00 0.00 H new ATOM 200 N LYS A 14 -2.122 -1.280 -10.206 1.00 0.00 N ATOM 201 CA LYS A 14 -2.679 -2.568 -10.607 1.00 0.00 C ATOM 202 C LYS A 14 -4.191 -2.491 -10.877 1.00 0.00 C ATOM 203 O LYS A 14 -4.979 -2.948 -10.053 1.00 0.00 O ATOM 204 CB LYS A 14 -2.297 -3.625 -9.551 1.00 0.00 C ATOM 205 CG LYS A 14 -2.698 -3.280 -8.103 1.00 0.00 C ATOM 206 CD LYS A 14 -2.133 -4.293 -7.098 1.00 0.00 C ATOM 207 CE LYS A 14 -0.667 -4.023 -6.735 1.00 0.00 C ATOM 208 NZ LYS A 14 -0.519 -2.801 -5.925 1.00 0.00 N ATOM 0 H LYS A 14 -2.640 -0.836 -9.448 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.248 -2.869 -11.562 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.762 -4.573 -9.824 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.218 -3.777 -9.586 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.338 -2.282 -7.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.785 -3.256 -8.023 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.736 -4.271 -6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.220 -5.297 -7.514 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.266 -4.874 -6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.078 -3.928 -7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.462 -2.725 -5.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.750 -1.970 -6.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.164 -2.844 -5.110 1.00 0.00 H new ATOM 222 N PRO A 15 -4.617 -1.960 -12.040 1.00 0.00 N ATOM 223 CA PRO A 15 -6.001 -2.007 -12.507 1.00 0.00 C ATOM 224 C PRO A 15 -6.602 -3.410 -12.375 1.00 0.00 C ATOM 225 O PRO A 15 -6.062 -4.364 -12.933 1.00 0.00 O ATOM 226 CB PRO A 15 -5.956 -1.549 -13.969 1.00 0.00 C ATOM 227 CG PRO A 15 -4.751 -0.613 -13.990 1.00 0.00 C ATOM 228 CD PRO A 15 -3.781 -1.298 -13.029 1.00 0.00 C ATOM 0 HA PRO A 15 -6.643 -1.364 -11.905 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.829 -2.388 -14.653 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.872 -1.036 -14.261 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.330 -0.517 -14.991 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.012 0.391 -13.656 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.150 -2.016 -13.553 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.116 -0.573 -12.559 1.00 0.00 H new ATOM 236 N GLN A 16 -7.696 -3.537 -11.614 1.00 0.00 N ATOM 237 CA GLN A 16 -8.328 -4.815 -11.312 1.00 0.00 C ATOM 238 C GLN A 16 -9.821 -4.624 -11.031 1.00 0.00 C ATOM 239 O GLN A 16 -10.299 -3.502 -10.877 1.00 0.00 O ATOM 240 CB GLN A 16 -7.602 -5.493 -10.137 1.00 0.00 C ATOM 241 CG GLN A 16 -7.693 -4.682 -8.835 1.00 0.00 C ATOM 242 CD GLN A 16 -6.869 -5.307 -7.713 1.00 0.00 C ATOM 243 OE1 GLN A 16 -5.924 -4.698 -7.217 1.00 0.00 O ATOM 244 NE2 GLN A 16 -7.231 -6.523 -7.298 1.00 0.00 N ATOM 0 H GLN A 16 -8.169 -2.740 -11.188 1.00 0.00 H new ATOM 0 HA GLN A 16 -8.247 -5.472 -12.178 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.029 -6.483 -9.974 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.554 -5.637 -10.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.346 -3.665 -9.016 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.735 -4.612 -8.524 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.022 -6.997 -7.735 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.717 -6.978 -6.544 1.00 0.00 H new HETATM 253 N NH2 A 17 -10.567 -5.728 -10.966 1.00 0.00 N TER 256 NH2 A 17