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 Single : A 1 THR N :NH3+ -163:sc= 0.388 (180deg=0.0511) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00876 USER MOD Single : A 5 HIS : no HD1:sc= -0.068 K(o=-0.068,f=-0.63) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.799) USER MOD Single : A 16 GLN : amide:sc= -0.481 K(o=-0.48,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.130 -2.105 -6.849 1.00 0.00 N ATOM 2 CA THR A 1 -9.404 -1.012 -7.521 1.00 0.00 C ATOM 3 C THR A 1 -7.893 -1.212 -7.408 1.00 0.00 C ATOM 4 O THR A 1 -7.414 -1.725 -6.399 1.00 0.00 O ATOM 5 CB THR A 1 -9.814 0.361 -6.968 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.610 0.400 -5.570 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.282 0.676 -7.272 1.00 0.00 C ATOM 0 H1 THR A 1 -11.118 -2.116 -7.172 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.680 -3.014 -7.080 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.104 -1.958 -5.820 1.00 0.00 H new ATOM 0 HA THR A 1 -9.676 -1.038 -8.576 1.00 0.00 H new ATOM 0 HB THR A 1 -9.193 1.111 -7.457 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.872 1.279 -5.226 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.536 1.655 -6.866 1.00 0.00 H new ATOM 0 HG22 THR A 1 -11.437 0.680 -8.351 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.919 -0.082 -6.816 1.00 0.00 H new ATOM 17 N TYR A 2 -7.153 -0.819 -8.453 1.00 0.00 N ATOM 18 CA TYR A 2 -5.717 -1.040 -8.570 1.00 0.00 C ATOM 19 C TYR A 2 -4.956 -0.490 -7.362 1.00 0.00 C ATOM 20 O TYR A 2 -5.337 0.523 -6.776 1.00 0.00 O ATOM 21 CB TYR A 2 -5.181 -0.414 -9.866 1.00 0.00 C ATOM 22 CG TYR A 2 -5.289 -1.290 -11.102 1.00 0.00 C ATOM 23 CD1 TYR A 2 -6.545 -1.726 -11.565 1.00 0.00 C ATOM 24 CD2 TYR A 2 -4.125 -1.657 -11.806 1.00 0.00 C ATOM 25 CE1 TYR A 2 -6.633 -2.541 -12.707 1.00 0.00 C ATOM 26 CE2 TYR A 2 -4.213 -2.463 -12.953 1.00 0.00 C ATOM 27 CZ TYR A 2 -5.468 -2.908 -13.402 1.00 0.00 C ATOM 28 OH TYR A 2 -5.559 -3.698 -14.511 1.00 0.00 O ATOM 0 H TYR A 2 -7.550 -0.329 -9.254 1.00 0.00 H new ATOM 0 HA TYR A 2 -5.554 -2.117 -8.600 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.720 0.515 -10.051 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.134 -0.151 -9.717 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.443 -1.434 -11.041 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.160 -1.317 -11.462 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.597 -2.886 -13.051 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -3.317 -2.740 -13.489 1.00 0.00 H new ATOM 0 HH TYR A 2 -4.663 -3.858 -14.873 1.00 0.00 H new ATOM 38 N SER A 3 -3.858 -1.171 -7.021 1.00 0.00 N ATOM 39 CA SER A 3 -2.997 -0.863 -5.895 1.00 0.00 C ATOM 40 C SER A 3 -1.785 -0.091 -6.416 1.00 0.00 C ATOM 41 O SER A 3 -0.833 -0.677 -6.929 1.00 0.00 O ATOM 42 CB SER A 3 -2.617 -2.163 -5.174 1.00 0.00 C ATOM 43 OG SER A 3 -2.103 -3.133 -6.065 1.00 0.00 O ATOM 0 H SER A 3 -3.539 -1.983 -7.549 1.00 0.00 H new ATOM 0 HA SER A 3 -3.503 -0.235 -5.162 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.875 -1.947 -4.405 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.494 -2.566 -4.667 1.00 0.00 H new ATOM 0 HG SER A 3 -1.872 -3.945 -5.567 1.00 0.00 H new ATOM 49 N CYS A 4 -1.853 1.239 -6.289 1.00 0.00 N ATOM 50 CA CYS A 4 -0.875 2.187 -6.798 1.00 0.00 C ATOM 51 C CYS A 4 0.051 2.605 -5.660 1.00 0.00 C ATOM 52 O CYS A 4 -0.392 3.227 -4.696 1.00 0.00 O ATOM 53 CB CYS A 4 -1.614 3.387 -7.393 1.00 0.00 C ATOM 54 SG CYS A 4 -2.586 3.068 -8.891 1.00 0.00 S ATOM 0 H CYS A 4 -2.627 1.696 -5.807 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.267 1.736 -7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.281 3.790 -6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.882 4.163 -7.618 1.00 0.00 H new ATOM 59 N HIS A 5 1.330 2.226 -5.772 1.00 0.00 N ATOM 60 CA HIS A 5 2.344 2.419 -4.747 1.00 0.00 C ATOM 61 C HIS A 5 3.673 2.819 -5.388 1.00 0.00 C ATOM 62 O HIS A 5 3.855 2.669 -6.597 1.00 0.00 O ATOM 63 CB HIS A 5 2.512 1.115 -3.954 1.00 0.00 C ATOM 64 CG HIS A 5 3.183 0.025 -4.754 1.00 0.00 C ATOM 65 ND1 HIS A 5 2.594 -0.506 -5.901 1.00 0.00 N ATOM 66 CD2 HIS A 5 4.423 -0.536 -4.593 1.00 0.00 C ATOM 67 CE1 HIS A 5 3.505 -1.346 -6.396 1.00 0.00 C ATOM 68 NE2 HIS A 5 4.615 -1.409 -5.643 1.00 0.00 N ATOM 0 H HIS A 5 1.691 1.763 -6.606 1.00 0.00 H new ATOM 0 HA HIS A 5 2.032 3.217 -4.074 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.098 1.314 -3.057 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.533 0.767 -3.624 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.120 -0.332 -3.793 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.365 -1.914 -7.304 1.00 0.00 H new ATOM 0 HE2 HIS A 5 5.437 -1.988 -5.814 1.00 0.00 H new ATOM 76 N PHE A 6 4.618 3.275 -4.556 1.00 0.00 N ATOM 77 CA PHE A 6 5.994 3.491 -4.971 1.00 0.00 C ATOM 78 C PHE A 6 6.755 2.171 -4.874 1.00 0.00 C ATOM 79 O PHE A 6 7.166 1.770 -3.786 1.00 0.00 O ATOM 80 CB PHE A 6 6.663 4.585 -4.132 1.00 0.00 C ATOM 81 CG PHE A 6 8.052 4.923 -4.642 1.00 0.00 C ATOM 82 CD1 PHE A 6 8.198 5.619 -5.858 1.00 0.00 C ATOM 83 CD2 PHE A 6 9.190 4.398 -4.000 1.00 0.00 C ATOM 84 CE1 PHE A 6 9.474 5.804 -6.418 1.00 0.00 C ATOM 85 CE2 PHE A 6 10.466 4.586 -4.559 1.00 0.00 C ATOM 86 CZ PHE A 6 10.608 5.292 -5.766 1.00 0.00 C ATOM 0 H PHE A 6 4.442 3.502 -3.577 1.00 0.00 H new ATOM 0 HA PHE A 6 6.008 3.836 -6.005 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.044 5.482 -4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.727 4.258 -3.094 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.327 6.012 -6.362 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.082 3.850 -3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.582 6.340 -7.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.338 4.188 -4.061 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.589 5.441 -6.192 1.00 0.00 H new ATOM 96 N GLY A 7 6.945 1.500 -6.013 1.00 0.00 N ATOM 97 CA GLY A 7 7.745 0.293 -6.111 1.00 0.00 C ATOM 98 C GLY A 7 7.384 -0.473 -7.386 1.00 0.00 C ATOM 99 O GLY A 7 6.329 -0.211 -7.962 1.00 0.00 O ATOM 0 H GLY A 7 6.538 1.791 -6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.805 0.549 -6.118 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.575 -0.337 -5.238 1.00 0.00 H new ATOM 103 N PRO A 8 8.214 -1.434 -7.830 1.00 0.00 N ATOM 104 CA PRO A 8 9.432 -1.906 -7.178 1.00 0.00 C ATOM 105 C PRO A 8 10.556 -0.866 -7.187 1.00 0.00 C ATOM 106 O PRO A 8 11.167 -0.619 -6.149 1.00 0.00 O ATOM 107 CB PRO A 8 9.852 -3.172 -7.939 1.00 0.00 C ATOM 108 CG PRO A 8 8.569 -3.627 -8.632 1.00 0.00 C ATOM 109 CD PRO A 8 7.884 -2.300 -8.947 1.00 0.00 C ATOM 0 HA PRO A 8 9.239 -2.104 -6.124 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.642 -2.961 -8.660 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.233 -3.937 -7.262 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.776 -4.203 -9.534 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.958 -4.257 -7.985 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.243 -1.884 -9.889 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.806 -2.426 -9.044 1.00 0.00 H new ATOM 117 N LEU A 9 10.814 -0.262 -8.354 1.00 0.00 N ATOM 118 CA LEU A 9 11.830 0.767 -8.547 1.00 0.00 C ATOM 119 C LEU A 9 11.129 2.124 -8.646 1.00 0.00 C ATOM 120 O LEU A 9 11.365 3.005 -7.823 1.00 0.00 O ATOM 121 CB LEU A 9 12.661 0.424 -9.797 1.00 0.00 C ATOM 122 CG LEU A 9 14.071 1.042 -9.811 1.00 0.00 C ATOM 123 CD1 LEU A 9 14.818 0.543 -11.053 1.00 0.00 C ATOM 124 CD2 LEU A 9 14.066 2.575 -9.816 1.00 0.00 C ATOM 0 H LEU A 9 10.305 -0.485 -9.209 1.00 0.00 H new ATOM 0 HA LEU A 9 12.524 0.814 -7.707 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.751 -0.660 -9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.121 0.761 -10.682 1.00 0.00 H new ATOM 0 HG LEU A 9 14.565 0.730 -8.891 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.819 0.975 -11.074 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.892 -0.544 -11.021 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.275 0.843 -11.949 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.092 2.942 -9.826 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.544 2.934 -10.703 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.559 2.940 -8.923 1.00 0.00 H new ATOM 136 N THR A 10 10.242 2.269 -9.637 1.00 0.00 N ATOM 137 CA THR A 10 9.451 3.468 -9.878 1.00 0.00 C ATOM 138 C THR A 10 8.048 3.267 -9.299 1.00 0.00 C ATOM 139 O THR A 10 7.762 2.227 -8.710 1.00 0.00 O ATOM 140 CB THR A 10 9.387 3.725 -11.394 1.00 0.00 C ATOM 141 OG1 THR A 10 8.783 2.628 -12.050 1.00 0.00 O ATOM 142 CG2 THR A 10 10.781 3.953 -11.986 1.00 0.00 C ATOM 0 H THR A 10 10.053 1.528 -10.312 1.00 0.00 H new ATOM 0 HA THR A 10 9.906 4.332 -9.394 1.00 0.00 H new ATOM 0 HB THR A 10 8.792 4.626 -11.547 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.746 2.803 -13.014 1.00 0.00 H new ATOM 0 HG21 THR A 10 10.696 4.131 -13.058 1.00 0.00 H new ATOM 0 HG22 THR A 10 11.242 4.818 -11.510 1.00 0.00 H new ATOM 0 HG23 THR A 10 11.399 3.072 -11.812 1.00 0.00 H new ATOM 150 N TRP A 11 7.159 4.246 -9.490 1.00 0.00 N ATOM 151 CA TRP A 11 5.756 4.097 -9.140 1.00 0.00 C ATOM 152 C TRP A 11 5.076 3.146 -10.126 1.00 0.00 C ATOM 153 O TRP A 11 5.259 3.293 -11.334 1.00 0.00 O ATOM 154 CB TRP A 11 5.075 5.467 -9.133 1.00 0.00 C ATOM 155 CG TRP A 11 3.671 5.462 -8.613 1.00 0.00 C ATOM 156 CD1 TRP A 11 2.569 5.134 -9.322 1.00 0.00 C ATOM 157 CD2 TRP A 11 3.200 5.768 -7.267 1.00 0.00 C ATOM 158 NE1 TRP A 11 1.451 5.219 -8.520 1.00 0.00 N ATOM 159 CE2 TRP A 11 1.785 5.602 -7.235 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.825 6.178 -6.070 1.00 0.00 C ATOM 161 CZ2 TRP A 11 1.031 5.829 -6.074 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.082 6.381 -4.893 1.00 0.00 C ATOM 163 CH2 TRP A 11 1.688 6.205 -4.892 1.00 0.00 C ATOM 0 H TRP A 11 7.395 5.155 -9.889 1.00 0.00 H new ATOM 0 HA TRP A 11 5.670 3.670 -8.141 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.670 6.151 -8.528 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.071 5.861 -10.149 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.564 4.848 -10.363 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.500 5.024 -8.834 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.893 6.339 -6.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.043 5.716 -6.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.586 6.674 -3.984 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.124 6.359 -3.984 1.00 0.00 H new ATOM 174 N VAL A 12 4.306 2.176 -9.612 1.00 0.00 N ATOM 175 CA VAL A 12 3.546 1.230 -10.423 1.00 0.00 C ATOM 176 C VAL A 12 2.179 0.993 -9.774 1.00 0.00 C ATOM 177 O VAL A 12 2.048 1.055 -8.552 1.00 0.00 O ATOM 178 CB VAL A 12 4.325 -0.090 -10.611 1.00 0.00 C ATOM 179 CG1 VAL A 12 3.578 -1.045 -11.554 1.00 0.00 C ATOM 180 CG2 VAL A 12 5.727 0.140 -11.195 1.00 0.00 C ATOM 0 H VAL A 12 4.196 2.030 -8.609 1.00 0.00 H new ATOM 0 HA VAL A 12 3.392 1.649 -11.417 1.00 0.00 H new ATOM 0 HB VAL A 12 4.414 -0.527 -9.616 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.150 -1.966 -11.667 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.598 -1.276 -11.136 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.455 -0.572 -12.528 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.235 -0.817 -11.309 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.641 0.623 -12.168 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.301 0.778 -10.523 1.00 0.00 H new ATOM 190 N CYS A 13 1.173 0.709 -10.611 1.00 0.00 N ATOM 191 CA CYS A 13 -0.161 0.285 -10.213 1.00 0.00 C ATOM 192 C CYS A 13 -0.346 -1.181 -10.604 1.00 0.00 C ATOM 193 O CYS A 13 -0.295 -1.509 -11.788 1.00 0.00 O ATOM 194 CB CYS A 13 -1.209 1.173 -10.891 1.00 0.00 C ATOM 195 SG CYS A 13 -1.225 2.924 -10.413 1.00 0.00 S ATOM 0 H CYS A 13 1.278 0.773 -11.624 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.285 0.383 -9.134 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.058 1.116 -11.969 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.194 0.755 -10.685 1.00 0.00 H new ATOM 200 N LYS A 14 -0.565 -2.053 -9.611 1.00 0.00 N ATOM 201 CA LYS A 14 -0.791 -3.479 -9.815 1.00 0.00 C ATOM 202 C LYS A 14 -2.295 -3.767 -9.747 1.00 0.00 C ATOM 203 O LYS A 14 -3.002 -3.106 -8.986 1.00 0.00 O ATOM 204 CB LYS A 14 -0.052 -4.284 -8.736 1.00 0.00 C ATOM 205 CG LYS A 14 1.473 -4.129 -8.770 1.00 0.00 C ATOM 206 CD LYS A 14 2.084 -4.638 -10.083 1.00 0.00 C ATOM 207 CE LYS A 14 3.579 -4.942 -9.930 1.00 0.00 C ATOM 208 NZ LYS A 14 4.334 -3.784 -9.425 1.00 0.00 N ATOM 0 H LYS A 14 -0.589 -1.777 -8.629 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.410 -3.772 -10.793 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.415 -3.976 -7.756 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.301 -5.339 -8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.732 -3.079 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.910 -4.675 -7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.560 -5.538 -10.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.942 -3.891 -10.864 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.709 -5.783 -9.249 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.986 -5.247 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.259 -3.740 -9.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.803 -2.911 -9.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.474 -3.881 -8.399 1.00 0.00 H new ATOM 222 N PRO A 15 -2.805 -4.742 -10.521 1.00 0.00 N ATOM 223 CA PRO A 15 -4.216 -5.094 -10.534 1.00 0.00 C ATOM 224 C PRO A 15 -4.640 -5.656 -9.178 1.00 0.00 C ATOM 225 O PRO A 15 -3.943 -6.489 -8.601 1.00 0.00 O ATOM 226 CB PRO A 15 -4.378 -6.121 -11.658 1.00 0.00 C ATOM 227 CG PRO A 15 -2.997 -6.767 -11.745 1.00 0.00 C ATOM 228 CD PRO A 15 -2.058 -5.607 -11.420 1.00 0.00 C ATOM 0 HA PRO A 15 -4.854 -4.228 -10.710 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.151 -6.854 -11.425 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.661 -5.647 -12.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.888 -7.586 -11.034 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.804 -7.177 -12.736 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.142 -5.964 -10.950 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.765 -5.074 -12.325 1.00 0.00 H new ATOM 236 N GLN A 16 -5.779 -5.174 -8.670 1.00 0.00 N ATOM 237 CA GLN A 16 -6.317 -5.540 -7.370 1.00 0.00 C ATOM 238 C GLN A 16 -7.828 -5.300 -7.414 1.00 0.00 C ATOM 239 O GLN A 16 -8.282 -4.272 -7.913 1.00 0.00 O ATOM 240 CB GLN A 16 -5.602 -4.711 -6.288 1.00 0.00 C ATOM 241 CG GLN A 16 -5.856 -5.175 -4.846 1.00 0.00 C ATOM 242 CD GLN A 16 -7.301 -5.024 -4.370 1.00 0.00 C ATOM 243 OE1 GLN A 16 -7.891 -5.981 -3.875 1.00 0.00 O ATOM 244 NE2 GLN A 16 -7.882 -3.832 -4.513 1.00 0.00 N ATOM 0 H GLN A 16 -6.362 -4.502 -9.170 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.148 -6.589 -7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.529 -4.738 -6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.916 -3.671 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.567 -6.223 -4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.207 -4.610 -4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.363 -3.058 -4.928 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.845 -3.694 -4.207 1.00 0.00 H new HETATM 253 N NH2 A 17 -8.616 -6.257 -6.919 1.00 0.00 N TER 256 NH2 A 17