USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 129 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -2.27! C(o=-2.3!,f=-1.7!) USER MOD Single : A 11 ASN : amide:sc= -1.15 X(o=-1.1,f=-0.92) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.379 -1.062 0.614 1.00 13.41 N ATOM 2 CA GLY A 1 4.091 -1.633 -0.532 1.00 1.51 C ATOM 3 C GLY A 1 4.040 -3.147 -0.673 1.00 12.21 C ATOM 4 O GLY A 1 5.076 -3.740 -0.928 1.00 1.22 O ATOM 0 H2 GLY A 1 3.483 -0.027 0.607 1.00 13.41 H new ATOM 0 HA2 GLY A 1 3.684 -1.191 -1.442 1.00 1.51 H new ATOM 0 HA3 GLY A 1 5.136 -1.330 -0.470 1.00 1.51 H new ATOM 8 N ALA A 2 2.858 -3.797 -0.553 1.00 65.23 N ATOM 9 CA ALA A 2 2.724 -5.232 -0.803 1.00 54.24 C ATOM 10 C ALA A 2 1.314 -5.485 -1.303 1.00 41.32 C ATOM 11 O ALA A 2 0.608 -4.519 -1.550 1.00 22.52 O ATOM 12 CB ALA A 2 3.071 -6.012 0.491 1.00 51.21 C ATOM 0 H ALA A 2 1.987 -3.339 -0.283 1.00 65.23 H new ATOM 0 HA ALA A 2 3.418 -5.584 -1.567 1.00 54.24 H new ATOM 0 HB1 ALA A 2 2.972 -7.082 0.308 1.00 51.21 H new ATOM 0 HB2 ALA A 2 4.096 -5.788 0.787 1.00 51.21 H new ATOM 0 HB3 ALA A 2 2.389 -5.716 1.288 1.00 51.21 H new ATOM 18 N PHE A 3 0.877 -6.750 -1.487 1.00 13.03 N ATOM 19 CA PHE A 3 -0.422 -6.991 -2.114 1.00 53.13 C ATOM 20 C PHE A 3 -1.595 -6.549 -1.266 1.00 42.25 C ATOM 21 O PHE A 3 -2.622 -6.245 -1.851 1.00 21.21 O ATOM 22 CB PHE A 3 -0.596 -8.492 -2.477 1.00 43.04 C ATOM 23 CG PHE A 3 0.616 -8.971 -3.293 1.00 11.13 C ATOM 24 CD1 PHE A 3 0.810 -8.502 -4.598 1.00 33.22 C ATOM 25 CD2 PHE A 3 1.545 -9.865 -2.745 1.00 34.24 C ATOM 26 CE1 PHE A 3 1.953 -8.862 -5.318 1.00 64.32 C ATOM 27 CE2 PHE A 3 2.685 -10.232 -3.466 1.00 15.10 C ATOM 28 CZ PHE A 3 2.897 -9.721 -4.749 1.00 13.32 C ATOM 0 H PHE A 3 1.391 -7.589 -1.217 1.00 13.03 H new ATOM 0 HA PHE A 3 -0.423 -6.382 -3.018 1.00 53.13 H new ATOM 0 HB2 PHE A 3 -0.693 -9.087 -1.569 1.00 43.04 H new ATOM 0 HB3 PHE A 3 -1.512 -8.634 -3.051 1.00 43.04 H new ATOM 0 HD1 PHE A 3 0.071 -7.858 -5.052 1.00 33.22 H new ATOM 0 HD2 PHE A 3 1.379 -10.273 -1.759 1.00 34.24 H new ATOM 0 HE1 PHE A 3 2.107 -8.476 -6.315 1.00 64.32 H new ATOM 0 HE2 PHE A 3 3.403 -10.911 -3.031 1.00 15.10 H new ATOM 0 HZ PHE A 3 3.787 -9.989 -5.299 1.00 13.32 H new ATOM 38 N VAL A 4 -1.498 -6.515 0.086 1.00 12.24 N ATOM 39 CA VAL A 4 -2.680 -6.204 0.896 1.00 41.43 C ATOM 40 C VAL A 4 -2.281 -5.664 2.253 1.00 12.24 C ATOM 41 O VAL A 4 -1.215 -6.031 2.722 1.00 44.35 O ATOM 42 CB VAL A 4 -3.566 -7.481 1.015 1.00 52.01 C ATOM 43 CG1 VAL A 4 -2.786 -8.662 1.657 1.00 55.32 C ATOM 44 CG2 VAL A 4 -4.879 -7.214 1.803 1.00 50.55 C ATOM 0 H VAL A 4 -0.644 -6.693 0.614 1.00 12.24 H new ATOM 0 HA VAL A 4 -3.261 -5.421 0.409 1.00 41.43 H new ATOM 0 HB VAL A 4 -3.838 -7.760 -0.003 1.00 52.01 H new ATOM 0 HG11 VAL A 4 -3.436 -9.534 1.723 1.00 55.32 H new ATOM 0 HG12 VAL A 4 -1.918 -8.902 1.042 1.00 55.32 H new ATOM 0 HG13 VAL A 4 -2.455 -8.379 2.656 1.00 55.32 H new ATOM 0 HG21 VAL A 4 -5.463 -8.133 1.859 1.00 50.55 H new ATOM 0 HG22 VAL A 4 -4.636 -6.876 2.810 1.00 50.55 H new ATOM 0 HG23 VAL A 4 -5.460 -6.446 1.292 1.00 50.55 H new ATOM 54 N GLY A 5 -3.110 -4.800 2.894 1.00 23.30 N ATOM 55 CA GLY A 5 -2.774 -4.289 4.221 1.00 12.41 C ATOM 56 C GLY A 5 -3.415 -2.942 4.478 1.00 54.43 C ATOM 57 O GLY A 5 -4.621 -2.916 4.668 1.00 43.22 O ATOM 0 H GLY A 5 -3.992 -4.457 2.513 1.00 23.30 H new ATOM 0 HA2 GLY A 5 -3.103 -5.000 4.979 1.00 12.41 H new ATOM 0 HA3 GLY A 5 -1.692 -4.201 4.314 1.00 12.41 H new ATOM 61 N GLN A 6 -2.647 -1.823 4.491 1.00 64.22 N ATOM 62 CA GLN A 6 -3.214 -0.513 4.831 1.00 34.23 C ATOM 63 C GLN A 6 -2.385 0.562 4.146 1.00 21.34 C ATOM 64 O GLN A 6 -1.279 0.207 3.768 1.00 51.53 O ATOM 65 CB GLN A 6 -3.294 -0.439 6.388 1.00 22.43 C ATOM 66 CG GLN A 6 -1.915 -0.455 7.095 1.00 62.34 C ATOM 67 CD GLN A 6 -1.039 0.718 6.725 1.00 40.13 C ATOM 68 OE1 GLN A 6 0.008 0.516 6.129 1.00 70.32 O ATOM 69 NE2 GLN A 6 -1.438 1.961 7.070 1.00 44.24 N ATOM 0 H GLN A 6 -1.651 -1.810 4.272 1.00 64.22 H new ATOM 0 HA GLN A 6 -4.229 -0.353 4.467 1.00 34.23 H new ATOM 0 HB2 GLN A 6 -3.825 0.470 6.671 1.00 22.43 H new ATOM 0 HB3 GLN A 6 -3.886 -1.279 6.751 1.00 22.43 H new ATOM 0 HG2 GLN A 6 -2.068 -0.459 8.174 1.00 62.34 H new ATOM 0 HG3 GLN A 6 -1.396 -1.380 6.843 1.00 62.34 H new ATOM 0 HE21 GLN A 6 -2.318 2.094 7.567 1.00 44.24 H new ATOM 0 HE22 GLN A 6 -0.859 2.767 6.833 1.00 44.24 H new ATOM 78 N PRO A 7 -2.798 1.837 3.914 1.00 1.10 N ATOM 79 CA PRO A 7 -1.969 2.732 3.118 1.00 63.32 C ATOM 80 C PRO A 7 -0.571 2.865 3.675 1.00 34.42 C ATOM 81 O PRO A 7 -0.442 3.121 4.861 1.00 30.23 O ATOM 82 CB PRO A 7 -2.758 4.064 3.226 1.00 71.52 C ATOM 83 CG PRO A 7 -3.676 3.856 4.453 1.00 2.12 C ATOM 84 CD PRO A 7 -4.082 2.367 4.346 1.00 63.23 C ATOM 0 HA PRO A 7 -1.811 2.388 2.096 1.00 63.32 H new ATOM 0 HB2 PRO A 7 -2.090 4.914 3.367 1.00 71.52 H new ATOM 0 HB3 PRO A 7 -3.337 4.260 2.323 1.00 71.52 H new ATOM 0 HG2 PRO A 7 -3.153 4.064 5.386 1.00 2.12 H new ATOM 0 HG3 PRO A 7 -4.545 4.513 4.421 1.00 2.12 H new ATOM 0 HD2 PRO A 7 -4.417 1.948 5.295 1.00 63.23 H new ATOM 0 HD3 PRO A 7 -4.879 2.194 3.622 1.00 63.23 H new ATOM 92 N GLU A 8 0.484 2.700 2.842 1.00 24.05 N ATOM 93 CA GLU A 8 1.847 2.813 3.358 1.00 62.31 C ATOM 94 C GLU A 8 2.090 4.260 3.725 1.00 13.11 C ATOM 95 O GLU A 8 2.408 4.523 4.875 1.00 60.14 O ATOM 96 CB GLU A 8 2.908 2.298 2.341 1.00 44.44 C ATOM 97 CG GLU A 8 2.805 0.756 2.167 1.00 42.12 C ATOM 98 CD GLU A 8 3.640 0.201 1.032 1.00 53.52 C ATOM 99 OE1 GLU A 8 4.499 0.904 0.524 1.00 61.32 O ATOM 0 H GLU A 8 0.412 2.495 1.845 1.00 24.05 H new ATOM 0 HA GLU A 8 1.951 2.180 4.239 1.00 62.31 H new ATOM 0 HB2 GLU A 8 2.763 2.787 1.378 1.00 44.44 H new ATOM 0 HB3 GLU A 8 3.907 2.563 2.686 1.00 44.44 H new ATOM 0 HG2 GLU A 8 3.111 0.276 3.096 1.00 42.12 H new ATOM 0 HG3 GLU A 8 1.761 0.490 1.999 1.00 42.12 H new ATOM 106 N ALA A 9 1.935 5.212 2.775 1.00 64.12 N ATOM 107 CA ALA A 9 2.147 6.622 3.101 1.00 1.02 C ATOM 108 C ALA A 9 0.878 7.203 3.688 1.00 55.13 C ATOM 109 O ALA A 9 0.910 7.632 4.831 1.00 62.21 O ATOM 110 CB ALA A 9 2.608 7.435 1.861 1.00 25.43 C ATOM 0 H ALA A 9 1.672 5.028 1.807 1.00 64.12 H new ATOM 0 HA ALA A 9 2.946 6.688 3.839 1.00 1.02 H new ATOM 0 HB1 ALA A 9 2.755 8.477 2.143 1.00 25.43 H new ATOM 0 HB2 ALA A 9 3.546 7.025 1.485 1.00 25.43 H new ATOM 0 HB3 ALA A 9 1.848 7.374 1.083 1.00 25.43 H new ATOM 116 N VAL A 10 -0.239 7.218 2.922 1.00 61.24 N ATOM 117 CA VAL A 10 -1.488 7.828 3.392 1.00 4.13 C ATOM 118 C VAL A 10 -2.590 7.592 2.375 1.00 13.21 C ATOM 119 O VAL A 10 -3.643 7.103 2.756 1.00 31.24 O ATOM 120 CB VAL A 10 -1.370 9.340 3.771 1.00 44.41 C ATOM 121 CG1 VAL A 10 -0.741 10.217 2.653 1.00 71.12 C ATOM 122 CG2 VAL A 10 -2.746 9.922 4.200 1.00 44.23 C ATOM 0 H VAL A 10 -0.293 6.817 1.986 1.00 61.24 H new ATOM 0 HA VAL A 10 -1.740 7.332 4.329 1.00 4.13 H new ATOM 0 HB VAL A 10 -0.684 9.375 4.617 1.00 44.41 H new ATOM 0 HG11 VAL A 10 -0.692 11.253 2.988 1.00 71.12 H new ATOM 0 HG12 VAL A 10 0.264 9.859 2.432 1.00 71.12 H new ATOM 0 HG13 VAL A 10 -1.354 10.155 1.754 1.00 71.12 H new ATOM 0 HG21 VAL A 10 -2.631 10.975 4.457 1.00 44.23 H new ATOM 0 HG22 VAL A 10 -3.455 9.825 3.378 1.00 44.23 H new ATOM 0 HG23 VAL A 10 -3.118 9.375 5.066 1.00 44.23 H new ATOM 132 N ASN A 11 -2.373 7.907 1.076 1.00 62.42 N ATOM 133 CA ASN A 11 -3.352 7.542 0.053 1.00 30.31 C ATOM 134 C ASN A 11 -3.140 6.063 -0.184 1.00 52.14 C ATOM 135 O ASN A 11 -1.987 5.673 -0.086 1.00 45.10 O ATOM 136 CB ASN A 11 -3.105 8.372 -1.238 1.00 52.02 C ATOM 137 CG ASN A 11 -4.112 8.115 -2.334 1.00 11.10 C ATOM 138 OD1 ASN A 11 -4.970 8.956 -2.556 1.00 23.43 O ATOM 139 ND2 ASN A 11 -4.044 6.966 -3.041 1.00 43.32 N ATOM 0 H ASN A 11 -1.550 8.399 0.729 1.00 62.42 H new ATOM 0 HA ASN A 11 -4.378 7.748 0.358 1.00 30.31 H new ATOM 0 HB2 ASN A 11 -3.121 9.432 -0.985 1.00 52.02 H new ATOM 0 HB3 ASN A 11 -2.107 8.149 -1.616 1.00 52.02 H new ATOM 0 HD21 ASN A 11 -4.720 6.783 -3.782 1.00 43.32 H new ATOM 0 HD22 ASN A 11 -3.317 6.282 -2.833 1.00 43.32 H new ATOM 146 N PRO A 12 -4.141 5.194 -0.479 1.00 22.03 N ATOM 147 CA PRO A 12 -3.845 3.779 -0.684 1.00 73.40 C ATOM 148 C PRO A 12 -3.096 3.534 -1.974 1.00 54.10 C ATOM 149 O PRO A 12 -3.675 3.020 -2.919 1.00 61.42 O ATOM 150 CB PRO A 12 -5.283 3.198 -0.652 1.00 0.25 C ATOM 151 CG PRO A 12 -6.145 4.351 -1.215 1.00 55.44 C ATOM 152 CD PRO A 12 -5.540 5.599 -0.534 1.00 30.23 C ATOM 0 HA PRO A 12 -3.176 3.323 0.046 1.00 73.40 H new ATOM 0 HB2 PRO A 12 -5.367 2.298 -1.262 1.00 0.25 H new ATOM 0 HB3 PRO A 12 -5.585 2.927 0.360 1.00 0.25 H new ATOM 0 HG2 PRO A 12 -6.079 4.412 -2.301 1.00 55.44 H new ATOM 0 HG3 PRO A 12 -7.199 4.226 -0.966 1.00 55.44 H new ATOM 0 HD2 PRO A 12 -5.690 6.508 -1.117 1.00 30.23 H new ATOM 0 HD3 PRO A 12 -5.962 5.782 0.454 1.00 30.23 H new ATOM 160 N LEU A 13 -1.786 3.878 -2.011 1.00 20.43 N ATOM 161 CA LEU A 13 -0.939 3.509 -3.144 1.00 63.11 C ATOM 162 C LEU A 13 -0.377 2.137 -2.839 1.00 43.31 C ATOM 163 O LEU A 13 -0.574 1.234 -3.638 1.00 4.51 O ATOM 164 CB LEU A 13 0.222 4.519 -3.382 1.00 24.22 C ATOM 165 CG LEU A 13 -0.244 5.990 -3.598 1.00 11.15 C ATOM 166 CD1 LEU A 13 0.990 6.936 -3.641 1.00 51.22 C ATOM 167 CD2 LEU A 13 -1.081 6.167 -4.897 1.00 25.53 C ATOM 0 H LEU A 13 -1.310 4.402 -1.277 1.00 20.43 H new ATOM 0 HA LEU A 13 -1.535 3.515 -4.057 1.00 63.11 H new ATOM 0 HB2 LEU A 13 0.898 4.486 -2.528 1.00 24.22 H new ATOM 0 HB3 LEU A 13 0.794 4.199 -4.253 1.00 24.22 H new ATOM 0 HG LEU A 13 -0.888 6.248 -2.757 1.00 11.15 H new ATOM 0 HD11 LEU A 13 0.656 7.963 -3.792 1.00 51.22 H new ATOM 0 HD12 LEU A 13 1.535 6.867 -2.699 1.00 51.22 H new ATOM 0 HD13 LEU A 13 1.645 6.643 -4.461 1.00 51.22 H new ATOM 0 HD21 LEU A 13 -1.380 7.210 -4.998 1.00 25.53 H new ATOM 0 HD22 LEU A 13 -0.481 5.876 -5.759 1.00 25.53 H new ATOM 0 HD23 LEU A 13 -1.970 5.539 -4.845 1.00 25.53 H new ATOM 179 N GLY A 14 0.321 1.966 -1.688 1.00 33.20 N ATOM 180 CA GLY A 14 0.902 0.674 -1.334 1.00 32.24 C ATOM 181 C GLY A 14 0.105 0.073 -0.201 1.00 55.31 C ATOM 182 O GLY A 14 -0.435 0.835 0.585 1.00 41.23 O ATOM 0 H GLY A 14 0.486 2.706 -1.005 1.00 33.20 H new ATOM 0 HA2 GLY A 14 0.893 0.008 -2.196 1.00 32.24 H new ATOM 0 HA3 GLY A 14 1.944 0.798 -1.038 1.00 32.24 H new ATOM 186 N ARG A 15 0.032 -1.277 -0.108 1.00 4.45 N ATOM 187 CA ARG A 15 -0.740 -1.934 0.944 1.00 53.31 C ATOM 188 C ARG A 15 0.115 -2.922 1.727 1.00 54.52 C ATOM 189 O ARG A 15 0.171 -4.075 1.332 1.00 4.40 O ATOM 190 CB ARG A 15 -1.964 -2.647 0.299 1.00 43.41 C ATOM 191 CG ARG A 15 -2.903 -1.713 -0.524 1.00 0.32 C ATOM 192 CD ARG A 15 -2.493 -1.544 -2.016 1.00 62.21 C ATOM 193 NE ARG A 15 -2.470 -2.832 -2.723 1.00 40.11 N ATOM 194 CZ ARG A 15 -3.535 -3.433 -3.216 1.00 35.24 C ATOM 195 NH1 ARG A 15 -4.758 -2.960 -3.110 1.00 73.24 N ATOM 196 NH2 ARG A 15 -3.374 -4.572 -3.853 1.00 1.31 N ATOM 0 H ARG A 15 0.499 -1.918 -0.750 1.00 4.45 H new ATOM 0 HA ARG A 15 -1.087 -1.183 1.653 1.00 53.31 H new ATOM 0 HB2 ARG A 15 -1.602 -3.442 -0.353 1.00 43.41 H new ATOM 0 HB3 ARG A 15 -2.547 -3.123 1.088 1.00 43.41 H new ATOM 0 HG2 ARG A 15 -3.918 -2.109 -0.481 1.00 0.32 H new ATOM 0 HG3 ARG A 15 -2.924 -0.731 -0.052 1.00 0.32 H new ATOM 0 HD2 ARG A 15 -3.192 -0.870 -2.511 1.00 62.21 H new ATOM 0 HD3 ARG A 15 -1.508 -1.080 -2.072 1.00 62.21 H new ATOM 0 HE ARG A 15 -1.568 -3.293 -2.840 1.00 40.11 H new ATOM 0 HH11 ARG A 15 -4.924 -2.079 -2.624 1.00 73.24 H new ATOM 0 HH12 ARG A 15 -5.541 -3.474 -3.514 1.00 73.24 H new ATOM 0 HH21 ARG A 15 -2.441 -4.971 -3.957 1.00 1.31 H new ATOM 0 HH22 ARG A 15 -4.182 -5.057 -4.244 1.00 1.31 H new ATOM 210 N GLU A 16 0.768 -2.502 2.843 1.00 43.10 N ATOM 211 CA GLU A 16 1.454 -3.438 3.748 1.00 5.41 C ATOM 212 C GLU A 16 0.834 -3.299 5.118 1.00 2.14 C ATOM 213 O GLU A 16 0.396 -2.200 5.417 1.00 13.41 O ATOM 214 CB GLU A 16 2.953 -3.085 3.986 1.00 1.10 C ATOM 215 CG GLU A 16 3.904 -3.686 2.926 1.00 61.20 C ATOM 216 CD GLU A 16 5.264 -3.038 2.998 1.00 44.04 C ATOM 217 OE1 GLU A 16 5.870 -3.051 4.104 1.00 52.05 O ATOM 218 OE2 GLU A 16 5.739 -2.510 1.956 1.00 51.01 O ATOM 0 H GLU A 16 0.829 -1.525 3.129 1.00 43.10 H new ATOM 0 HA GLU A 16 1.366 -4.423 3.289 1.00 5.41 H new ATOM 0 HB2 GLU A 16 3.066 -2.001 3.991 1.00 1.10 H new ATOM 0 HB3 GLU A 16 3.250 -3.441 4.972 1.00 1.10 H new ATOM 0 HG2 GLU A 16 3.999 -4.760 3.084 1.00 61.20 H new ATOM 0 HG3 GLU A 16 3.482 -3.546 1.931 1.00 61.20 H new ATOM 225 N ILE A 17 0.839 -4.363 5.960 1.00 42.02 N ATOM 226 CA ILE A 17 0.551 -4.186 7.384 1.00 55.11 C ATOM 227 C ILE A 17 1.881 -3.875 8.030 1.00 72.14 C ATOM 228 O ILE A 17 2.868 -4.449 7.596 1.00 73.45 O ATOM 229 CB ILE A 17 -0.178 -5.375 8.085 1.00 41.10 C ATOM 230 CG1 ILE A 17 0.677 -6.681 8.131 1.00 13.32 C ATOM 231 CG2 ILE A 17 -1.553 -5.606 7.399 1.00 33.41 C ATOM 232 CD1 ILE A 17 0.037 -7.809 8.985 1.00 62.43 C ATOM 0 H ILE A 17 1.035 -5.323 5.677 1.00 42.02 H new ATOM 0 HA ILE A 17 -0.175 -3.381 7.499 1.00 55.11 H new ATOM 0 HB ILE A 17 -0.335 -5.104 9.129 1.00 41.10 H new ATOM 0 HG12 ILE A 17 0.825 -7.045 7.114 1.00 13.32 H new ATOM 0 HG13 ILE A 17 1.663 -6.447 8.533 1.00 13.32 H new ATOM 0 HG21 ILE A 17 -2.067 -6.436 7.884 1.00 33.41 H new ATOM 0 HG22 ILE A 17 -2.159 -4.704 7.485 1.00 33.41 H new ATOM 0 HG23 ILE A 17 -1.399 -5.841 6.346 1.00 33.41 H new ATOM 0 HD11 ILE A 17 0.684 -8.686 8.973 1.00 62.43 H new ATOM 0 HD12 ILE A 17 -0.086 -7.463 10.011 1.00 62.43 H new ATOM 0 HD13 ILE A 17 -0.937 -8.071 8.571 1.00 62.43 H new ATOM 244 N GLN A 18 1.944 -2.968 9.035 1.00 70.13 N ATOM 245 CA GLN A 18 3.234 -2.578 9.605 1.00 34.44 C ATOM 246 C GLN A 18 3.060 -2.239 11.068 1.00 41.31 C ATOM 247 O GLN A 18 1.932 -2.034 11.488 1.00 3.20 O ATOM 248 CB GLN A 18 3.804 -1.348 8.842 1.00 32.33 C ATOM 249 CG GLN A 18 4.015 -1.637 7.331 1.00 55.44 C ATOM 250 CD GLN A 18 4.653 -0.465 6.623 1.00 42.32 C ATOM 251 OE1 GLN A 18 5.844 -0.513 6.354 1.00 13.24 O ATOM 252 NE2 GLN A 18 3.887 0.602 6.306 1.00 65.24 N ATOM 0 H GLN A 18 1.134 -2.509 9.451 1.00 70.13 H new ATOM 0 HA GLN A 18 3.933 -3.408 9.508 1.00 34.44 H new ATOM 0 HB2 GLN A 18 3.123 -0.505 8.957 1.00 32.33 H new ATOM 0 HB3 GLN A 18 4.753 -1.054 9.289 1.00 32.33 H new ATOM 0 HG2 GLN A 18 4.644 -2.520 7.213 1.00 55.44 H new ATOM 0 HG3 GLN A 18 3.056 -1.865 6.866 1.00 55.44 H new ATOM 0 HE21 GLN A 18 2.896 0.608 6.546 1.00 65.24 H new ATOM 0 HE22 GLN A 18 4.300 1.402 5.827 1.00 65.24 H new