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= -2.06! C(o=-2.1!,f=-3.9!) USER MOD Single : A 11 ASN : amide:sc= -1.21 X(o=-1.2,f=-0.94) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.284 -1.090 0.561 1.00 25.21 N ATOM 2 CA GLY A 1 3.956 -1.678 -0.602 1.00 44.31 C ATOM 3 C GLY A 1 3.922 -3.194 -0.740 1.00 23.13 C ATOM 4 O GLY A 1 4.943 -3.757 -1.104 1.00 73.13 O ATOM 0 H2 GLY A 1 3.383 -0.055 0.533 1.00 25.21 H new ATOM 0 HA2 GLY A 1 3.512 -1.248 -1.500 1.00 44.31 H new ATOM 0 HA3 GLY A 1 5.000 -1.365 -0.581 1.00 44.31 H new ATOM 8 N ALA A 2 2.779 -3.882 -0.500 1.00 12.23 N ATOM 9 CA ALA A 2 2.652 -5.314 -0.768 1.00 21.00 C ATOM 10 C ALA A 2 1.256 -5.544 -1.315 1.00 33.24 C ATOM 11 O ALA A 2 0.569 -4.568 -1.572 1.00 62.10 O ATOM 12 CB ALA A 2 2.950 -6.095 0.537 1.00 0.13 C ATOM 0 H ALA A 2 1.935 -3.455 -0.119 1.00 12.23 H new ATOM 0 HA ALA A 2 3.366 -5.674 -1.508 1.00 21.00 H new ATOM 0 HB1 ALA A 2 2.858 -7.165 0.350 1.00 0.13 H new ATOM 0 HB2 ALA A 2 3.963 -5.871 0.872 1.00 0.13 H new ATOM 0 HB3 ALA A 2 2.239 -5.799 1.308 1.00 0.13 H new ATOM 18 N PHE A 3 0.809 -6.802 -1.524 1.00 62.54 N ATOM 19 CA PHE A 3 -0.473 -7.021 -2.194 1.00 23.12 C ATOM 20 C PHE A 3 -1.664 -6.616 -1.355 1.00 24.02 C ATOM 21 O PHE A 3 -2.692 -6.325 -1.946 1.00 53.34 O ATOM 22 CB PHE A 3 -0.627 -8.505 -2.625 1.00 12.25 C ATOM 23 CG PHE A 3 0.628 -8.946 -3.398 1.00 43.03 C ATOM 24 CD1 PHE A 3 0.896 -8.409 -4.662 1.00 63.03 C ATOM 25 CD2 PHE A 3 1.522 -9.871 -2.845 1.00 54.32 C ATOM 26 CE1 PHE A 3 2.083 -8.727 -5.329 1.00 31.15 C ATOM 27 CE2 PHE A 3 2.706 -10.198 -3.514 1.00 2.11 C ATOM 28 CZ PHE A 3 2.995 -9.614 -4.751 1.00 73.33 C ATOM 0 H PHE A 3 1.304 -7.649 -1.246 1.00 62.54 H new ATOM 0 HA PHE A 3 -0.460 -6.377 -3.074 1.00 23.12 H new ATOM 0 HB2 PHE A 3 -0.768 -9.137 -1.748 1.00 12.25 H new ATOM 0 HB3 PHE A 3 -1.513 -8.624 -3.249 1.00 12.25 H new ATOM 0 HD1 PHE A 3 0.182 -7.745 -5.125 1.00 63.03 H new ATOM 0 HD2 PHE A 3 1.296 -10.335 -1.896 1.00 54.32 H new ATOM 0 HE1 PHE A 3 2.295 -8.287 -6.292 1.00 31.15 H new ATOM 0 HE2 PHE A 3 3.397 -10.902 -3.075 1.00 2.11 H new ATOM 0 HZ PHE A 3 3.920 -9.848 -5.258 1.00 73.33 H new ATOM 38 N VAL A 4 -1.583 -6.594 -0.003 1.00 55.40 N ATOM 39 CA VAL A 4 -2.772 -6.292 0.798 1.00 53.32 C ATOM 40 C VAL A 4 -2.377 -5.782 2.168 1.00 10.44 C ATOM 41 O VAL A 4 -1.315 -6.164 2.633 1.00 72.14 O ATOM 42 CB VAL A 4 -3.670 -7.563 0.885 1.00 61.41 C ATOM 43 CG1 VAL A 4 -2.899 -8.767 1.495 1.00 52.31 C ATOM 44 CG2 VAL A 4 -4.981 -7.305 1.679 1.00 35.31 C ATOM 0 H VAL A 4 -0.734 -6.776 0.532 1.00 55.40 H new ATOM 0 HA VAL A 4 -3.347 -5.499 0.319 1.00 53.32 H new ATOM 0 HB VAL A 4 -3.946 -7.813 -0.139 1.00 61.41 H new ATOM 0 HG11 VAL A 4 -3.557 -9.635 1.540 1.00 52.31 H new ATOM 0 HG12 VAL A 4 -2.035 -8.999 0.873 1.00 52.31 H new ATOM 0 HG13 VAL A 4 -2.564 -8.513 2.501 1.00 52.31 H new ATOM 0 HG21 VAL A 4 -5.573 -8.220 1.712 1.00 35.31 H new ATOM 0 HG22 VAL A 4 -4.736 -6.995 2.695 1.00 35.31 H new ATOM 0 HG23 VAL A 4 -5.555 -6.519 1.188 1.00 35.31 H new ATOM 54 N GLY A 5 -3.201 -4.924 2.822 1.00 62.53 N ATOM 55 CA GLY A 5 -2.861 -4.439 4.157 1.00 42.01 C ATOM 56 C GLY A 5 -3.505 -3.099 4.447 1.00 22.40 C ATOM 57 O GLY A 5 -4.699 -3.083 4.703 1.00 63.23 O ATOM 0 H GLY A 5 -4.081 -4.569 2.447 1.00 62.53 H new ATOM 0 HA2 GLY A 5 -3.184 -5.167 4.902 1.00 42.01 H new ATOM 0 HA3 GLY A 5 -1.778 -4.350 4.247 1.00 42.01 H new ATOM 61 N GLN A 6 -2.747 -1.975 4.419 1.00 54.25 N ATOM 62 CA GLN A 6 -3.298 -0.673 4.824 1.00 3.05 C ATOM 63 C GLN A 6 -2.439 0.415 4.199 1.00 22.24 C ATOM 64 O GLN A 6 -1.318 0.069 3.862 1.00 41.01 O ATOM 65 CB GLN A 6 -3.364 -0.663 6.383 1.00 75.52 C ATOM 66 CG GLN A 6 -1.956 -0.659 7.028 1.00 24.22 C ATOM 67 CD GLN A 6 -1.222 0.650 6.861 1.00 71.43 C ATOM 68 OE1 GLN A 6 -1.868 1.685 6.814 1.00 33.23 O ATOM 69 NE2 GLN A 6 0.128 0.642 6.784 1.00 64.41 N ATOM 0 H GLN A 6 -1.771 -1.950 4.125 1.00 54.25 H new ATOM 0 HA GLN A 6 -4.312 -0.488 4.471 1.00 3.05 H new ATOM 0 HB2 GLN A 6 -3.917 0.215 6.716 1.00 75.52 H new ATOM 0 HB3 GLN A 6 -3.917 -1.537 6.727 1.00 75.52 H new ATOM 0 HG2 GLN A 6 -2.051 -0.880 8.091 1.00 24.22 H new ATOM 0 HG3 GLN A 6 -1.361 -1.459 6.588 1.00 24.22 H new ATOM 0 HE21 GLN A 6 0.636 -0.241 6.827 1.00 64.41 H new ATOM 0 HE22 GLN A 6 0.638 1.519 6.683 1.00 64.41 H new ATOM 78 N PRO A 7 -2.847 1.695 3.984 1.00 44.14 N ATOM 79 CA PRO A 7 -2.021 2.598 3.189 1.00 52.21 C ATOM 80 C PRO A 7 -0.612 2.730 3.719 1.00 73.13 C ATOM 81 O PRO A 7 -0.450 2.858 4.921 1.00 24.22 O ATOM 82 CB PRO A 7 -2.815 3.926 3.303 1.00 4.02 C ATOM 83 CG PRO A 7 -3.722 3.711 4.537 1.00 74.40 C ATOM 84 CD PRO A 7 -4.124 2.220 4.437 1.00 24.32 C ATOM 0 HA PRO A 7 -1.867 2.255 2.166 1.00 52.21 H new ATOM 0 HB2 PRO A 7 -2.150 4.779 3.439 1.00 4.02 H new ATOM 0 HB3 PRO A 7 -3.401 4.120 2.405 1.00 4.02 H new ATOM 0 HG2 PRO A 7 -3.192 3.922 5.466 1.00 74.40 H new ATOM 0 HG3 PRO A 7 -4.594 4.364 4.512 1.00 74.40 H new ATOM 0 HD2 PRO A 7 -4.442 1.800 5.392 1.00 24.32 H new ATOM 0 HD3 PRO A 7 -4.932 2.044 3.727 1.00 24.32 H new ATOM 92 N GLU A 8 0.419 2.700 2.841 1.00 32.12 N ATOM 93 CA GLU A 8 1.796 2.797 3.323 1.00 41.23 C ATOM 94 C GLU A 8 2.049 4.227 3.743 1.00 73.42 C ATOM 95 O GLU A 8 2.349 4.445 4.906 1.00 24.12 O ATOM 96 CB GLU A 8 2.823 2.300 2.262 1.00 55.33 C ATOM 97 CG GLU A 8 2.686 0.766 2.050 1.00 35.02 C ATOM 98 CD GLU A 8 3.500 0.204 0.906 1.00 21.13 C ATOM 99 OE1 GLU A 8 4.304 0.920 0.331 1.00 52.15 O ATOM 0 H GLU A 8 0.319 2.612 1.830 1.00 32.12 H new ATOM 0 HA GLU A 8 1.931 2.140 4.182 1.00 41.23 H new ATOM 0 HB2 GLU A 8 2.660 2.820 1.318 1.00 55.33 H new ATOM 0 HB3 GLU A 8 3.836 2.539 2.587 1.00 55.33 H new ATOM 0 HG2 GLU A 8 2.981 0.260 2.969 1.00 35.02 H new ATOM 0 HG3 GLU A 8 1.636 0.530 1.879 1.00 35.02 H new ATOM 106 N ALA A 9 1.924 5.215 2.825 1.00 33.34 N ATOM 107 CA ALA A 9 2.131 6.610 3.213 1.00 62.01 C ATOM 108 C ALA A 9 0.845 7.165 3.787 1.00 44.31 C ATOM 109 O ALA A 9 0.845 7.551 4.945 1.00 13.54 O ATOM 110 CB ALA A 9 2.627 7.473 2.021 1.00 10.10 C ATOM 0 H ALA A 9 1.688 5.069 1.843 1.00 33.34 H new ATOM 0 HA ALA A 9 2.912 6.646 3.973 1.00 62.01 H new ATOM 0 HB1 ALA A 9 2.768 8.502 2.351 1.00 10.10 H new ATOM 0 HB2 ALA A 9 3.573 7.076 1.654 1.00 10.10 H new ATOM 0 HB3 ALA A 9 1.888 7.447 1.221 1.00 10.10 H new ATOM 116 N VAL A 10 -0.250 7.204 2.990 1.00 72.11 N ATOM 117 CA VAL A 10 -1.517 7.783 3.455 1.00 31.31 C ATOM 118 C VAL A 10 -2.592 7.571 2.405 1.00 34.41 C ATOM 119 O VAL A 10 -3.642 7.045 2.738 1.00 63.33 O ATOM 120 CB VAL A 10 -1.422 9.282 3.891 1.00 21.41 C ATOM 121 CG1 VAL A 10 -0.764 10.204 2.827 1.00 3.04 C ATOM 122 CG2 VAL A 10 -2.817 9.838 4.295 1.00 53.32 C ATOM 0 H VAL A 10 -0.275 6.844 2.036 1.00 72.11 H new ATOM 0 HA VAL A 10 -1.786 7.252 4.368 1.00 31.31 H new ATOM 0 HB VAL A 10 -0.763 9.291 4.759 1.00 21.41 H new ATOM 0 HG11 VAL A 10 -0.734 11.227 3.201 1.00 3.04 H new ATOM 0 HG12 VAL A 10 0.251 9.861 2.626 1.00 3.04 H new ATOM 0 HG13 VAL A 10 -1.347 10.171 1.907 1.00 3.04 H new ATOM 0 HG21 VAL A 10 -2.720 10.882 4.593 1.00 53.32 H new ATOM 0 HG22 VAL A 10 -3.497 9.765 3.447 1.00 53.32 H new ATOM 0 HG23 VAL A 10 -3.213 9.258 5.129 1.00 53.32 H new ATOM 132 N ASN A 11 -2.354 7.948 1.125 1.00 23.51 N ATOM 133 CA ASN A 11 -3.309 7.614 0.070 1.00 5.42 C ATOM 134 C ASN A 11 -3.122 6.133 -0.171 1.00 24.33 C ATOM 135 O ASN A 11 -1.980 5.718 -0.045 1.00 51.44 O ATOM 136 CB ASN A 11 -3.008 8.444 -1.210 1.00 14.13 C ATOM 137 CG ASN A 11 -3.983 8.203 -2.339 1.00 11.22 C ATOM 138 OD1 ASN A 11 -4.825 9.054 -2.581 1.00 44.15 O ATOM 139 ND2 ASN A 11 -3.903 7.057 -3.050 1.00 74.22 N ATOM 0 H ASN A 11 -1.532 8.467 0.816 1.00 23.51 H new ATOM 0 HA ASN A 11 -4.338 7.844 0.346 1.00 5.42 H new ATOM 0 HB2 ASN A 11 -3.018 9.504 -0.955 1.00 14.13 H new ATOM 0 HB3 ASN A 11 -2.001 8.208 -1.556 1.00 14.13 H new ATOM 0 HD21 ASN A 11 -4.557 6.884 -3.813 1.00 74.22 H new ATOM 0 HD22 ASN A 11 -3.188 6.365 -2.824 1.00 74.22 H new ATOM 146 N PRO A 12 -4.132 5.287 -0.498 1.00 63.11 N ATOM 147 CA PRO A 12 -3.859 3.867 -0.702 1.00 43.12 C ATOM 148 C PRO A 12 -3.100 3.617 -1.986 1.00 50.12 C ATOM 149 O PRO A 12 -3.667 3.091 -2.930 1.00 54.45 O ATOM 150 CB PRO A 12 -5.308 3.316 -0.696 1.00 50.42 C ATOM 151 CG PRO A 12 -6.135 4.483 -1.281 1.00 22.31 C ATOM 152 CD PRO A 12 -5.520 5.722 -0.590 1.00 0.55 C ATOM 0 HA PRO A 12 -3.211 3.395 0.036 1.00 43.12 H new ATOM 0 HB2 PRO A 12 -5.398 2.415 -1.303 1.00 50.42 H new ATOM 0 HB3 PRO A 12 -5.635 3.056 0.311 1.00 50.42 H new ATOM 0 HG2 PRO A 12 -6.044 4.539 -2.366 1.00 22.31 H new ATOM 0 HG3 PRO A 12 -7.196 4.379 -1.055 1.00 22.31 H new ATOM 0 HD2 PRO A 12 -5.635 6.631 -1.181 1.00 0.55 H new ATOM 0 HD3 PRO A 12 -5.962 5.919 0.387 1.00 0.55 H new ATOM 160 N LEU A 13 -1.793 3.973 -2.021 1.00 51.33 N ATOM 161 CA LEU A 13 -0.943 3.600 -3.150 1.00 33.24 C ATOM 162 C LEU A 13 -0.448 2.198 -2.874 1.00 23.20 C ATOM 163 O LEU A 13 -0.642 1.331 -3.712 1.00 0.44 O ATOM 164 CB LEU A 13 0.276 4.551 -3.336 1.00 31.13 C ATOM 165 CG LEU A 13 -0.100 6.049 -3.542 1.00 0.42 C ATOM 166 CD1 LEU A 13 1.186 6.924 -3.528 1.00 74.02 C ATOM 167 CD2 LEU A 13 -0.880 6.292 -4.865 1.00 51.21 C ATOM 0 H LEU A 13 -1.323 4.507 -1.290 1.00 51.33 H new ATOM 0 HA LEU A 13 -1.525 3.667 -4.069 1.00 33.24 H new ATOM 0 HB2 LEU A 13 0.922 4.468 -2.462 1.00 31.13 H new ATOM 0 HB3 LEU A 13 0.857 4.214 -4.195 1.00 31.13 H new ATOM 0 HG LEU A 13 -0.757 6.330 -2.719 1.00 0.42 H new ATOM 0 HD11 LEU A 13 0.916 7.970 -3.673 1.00 74.02 H new ATOM 0 HD12 LEU A 13 1.694 6.809 -2.570 1.00 74.02 H new ATOM 0 HD13 LEU A 13 1.851 6.607 -4.331 1.00 74.02 H new ATOM 0 HD21 LEU A 13 -1.117 7.352 -4.958 1.00 51.21 H new ATOM 0 HD22 LEU A 13 -0.267 5.981 -5.711 1.00 51.21 H new ATOM 0 HD23 LEU A 13 -1.804 5.713 -4.854 1.00 51.21 H new ATOM 179 N GLY A 14 0.193 1.966 -1.700 1.00 10.21 N ATOM 180 CA GLY A 14 0.729 0.649 -1.371 1.00 40.01 C ATOM 181 C GLY A 14 -0.061 0.055 -0.230 1.00 33.35 C ATOM 182 O GLY A 14 -0.732 0.802 0.462 1.00 40.02 O ATOM 0 H GLY A 14 0.343 2.675 -0.982 1.00 10.21 H new ATOM 0 HA2 GLY A 14 0.678 -0.004 -2.242 1.00 40.01 H new ATOM 0 HA3 GLY A 14 1.780 0.731 -1.096 1.00 40.01 H new ATOM 186 N ARG A 15 0.024 -1.282 -0.031 1.00 2.52 N ATOM 187 CA ARG A 15 -0.745 -1.959 1.012 1.00 4.23 C ATOM 188 C ARG A 15 0.126 -2.902 1.833 1.00 43.15 C ATOM 189 O ARG A 15 0.195 -4.069 1.481 1.00 54.10 O ATOM 190 CB ARG A 15 -1.925 -2.732 0.349 1.00 24.15 C ATOM 191 CG ARG A 15 -2.861 -1.859 -0.541 1.00 51.14 C ATOM 192 CD ARG A 15 -2.418 -1.769 -2.031 1.00 34.33 C ATOM 193 NE ARG A 15 -2.520 -3.066 -2.712 1.00 32.23 N ATOM 194 CZ ARG A 15 -3.631 -3.547 -3.236 1.00 1.33 C ATOM 195 NH1 ARG A 15 -4.795 -2.942 -3.160 1.00 72.42 N ATOM 196 NH2 ARG A 15 -3.579 -4.697 -3.872 1.00 11.52 N ATOM 0 H ARG A 15 0.618 -1.901 -0.583 1.00 2.52 H new ATOM 0 HA ARG A 15 -1.136 -1.210 1.701 1.00 4.23 H new ATOM 0 HB2 ARG A 15 -1.516 -3.538 -0.260 1.00 24.15 H new ATOM 0 HB3 ARG A 15 -2.523 -3.197 1.133 1.00 24.15 H new ATOM 0 HG2 ARG A 15 -3.871 -2.267 -0.497 1.00 51.14 H new ATOM 0 HG3 ARG A 15 -2.906 -0.853 -0.125 1.00 51.14 H new ATOM 0 HD2 ARG A 15 -3.037 -1.037 -2.550 1.00 34.33 H new ATOM 0 HD3 ARG A 15 -1.390 -1.412 -2.083 1.00 34.33 H new ATOM 0 HE ARG A 15 -1.675 -3.633 -2.785 1.00 32.23 H new ATOM 0 HH11 ARG A 15 -4.875 -2.048 -2.675 1.00 72.42 H new ATOM 0 HH12 ARG A 15 -5.619 -3.366 -3.586 1.00 72.42 H new ATOM 0 HH21 ARG A 15 -2.693 -5.196 -3.951 1.00 11.52 H new ATOM 0 HH22 ARG A 15 -4.425 -5.090 -4.286 1.00 11.52 H new ATOM 210 N GLU A 16 0.781 -2.439 2.932 1.00 22.02 N ATOM 211 CA GLU A 16 1.505 -3.339 3.847 1.00 12.32 C ATOM 212 C GLU A 16 0.975 -3.125 5.246 1.00 65.14 C ATOM 213 O GLU A 16 0.779 -1.971 5.590 1.00 24.45 O ATOM 214 CB GLU A 16 3.025 -3.020 3.980 1.00 32.03 C ATOM 215 CG GLU A 16 3.902 -3.701 2.904 1.00 22.41 C ATOM 216 CD GLU A 16 5.281 -3.092 2.877 1.00 50.13 C ATOM 217 OE1 GLU A 16 5.967 -3.129 3.934 1.00 2.21 O ATOM 218 OE2 GLU A 16 5.691 -2.568 1.805 1.00 2.41 O ATOM 0 H GLU A 16 0.818 -1.455 3.197 1.00 22.02 H new ATOM 0 HA GLU A 16 1.366 -4.340 3.439 1.00 12.32 H new ATOM 0 HB2 GLU A 16 3.167 -1.941 3.921 1.00 32.03 H new ATOM 0 HB3 GLU A 16 3.368 -3.333 4.966 1.00 32.03 H new ATOM 0 HG2 GLU A 16 3.975 -4.769 3.109 1.00 22.41 H new ATOM 0 HG3 GLU A 16 3.433 -3.596 1.926 1.00 22.41 H new ATOM 225 N ILE A 17 0.793 -4.190 6.068 1.00 54.20 N ATOM 226 CA ILE A 17 0.545 -3.985 7.495 1.00 0.21 C ATOM 227 C ILE A 17 1.881 -3.660 8.125 1.00 45.24 C ATOM 228 O ILE A 17 2.859 -4.282 7.742 1.00 62.13 O ATOM 229 CB ILE A 17 -0.190 -5.143 8.242 1.00 3.11 C ATOM 230 CG1 ILE A 17 0.561 -6.510 8.153 1.00 31.53 C ATOM 231 CG2 ILE A 17 -1.649 -5.259 7.715 1.00 11.25 C ATOM 232 CD1 ILE A 17 0.024 -7.582 9.140 1.00 21.04 C ATOM 0 H ILE A 17 0.814 -5.165 5.768 1.00 54.20 H new ATOM 0 HA ILE A 17 -0.169 -3.167 7.594 1.00 0.21 H new ATOM 0 HB ILE A 17 -0.206 -4.891 9.302 1.00 3.11 H new ATOM 0 HG12 ILE A 17 0.481 -6.893 7.136 1.00 31.53 H new ATOM 0 HG13 ILE A 17 1.621 -6.346 8.350 1.00 31.53 H new ATOM 0 HG21 ILE A 17 -2.161 -6.067 8.237 1.00 11.25 H new ATOM 0 HG22 ILE A 17 -2.176 -4.321 7.893 1.00 11.25 H new ATOM 0 HG23 ILE A 17 -1.634 -5.470 6.646 1.00 11.25 H new ATOM 0 HD11 ILE A 17 0.593 -8.504 9.021 1.00 21.04 H new ATOM 0 HD12 ILE A 17 0.129 -7.220 10.163 1.00 21.04 H new ATOM 0 HD13 ILE A 17 -1.028 -7.776 8.930 1.00 21.04 H new ATOM 244 N GLN A 18 1.953 -2.685 9.064 1.00 43.03 N ATOM 245 CA GLN A 18 3.238 -2.287 9.641 1.00 22.42 C ATOM 246 C GLN A 18 3.021 -1.813 11.061 1.00 74.31 C ATOM 247 O GLN A 18 1.884 -1.533 11.408 1.00 31.05 O ATOM 248 CB GLN A 18 3.876 -1.143 8.803 1.00 73.41 C ATOM 249 CG GLN A 18 4.174 -1.577 7.343 1.00 3.30 C ATOM 250 CD GLN A 18 4.876 -0.487 6.567 1.00 3.23 C ATOM 251 OE1 GLN A 18 6.090 -0.540 6.443 1.00 72.51 O ATOM 252 NE2 GLN A 18 4.142 0.515 6.034 1.00 75.24 N ATOM 0 H GLN A 18 1.147 -2.175 9.425 1.00 43.03 H new ATOM 0 HA GLN A 18 3.912 -3.144 9.635 1.00 22.42 H new ATOM 0 HB2 GLN A 18 3.205 -0.284 8.794 1.00 73.41 H new ATOM 0 HB3 GLN A 18 4.801 -0.819 9.279 1.00 73.41 H new ATOM 0 HG2 GLN A 18 4.792 -2.475 7.349 1.00 3.30 H new ATOM 0 HG3 GLN A 18 3.241 -1.836 6.843 1.00 3.30 H new ATOM 0 HE21 GLN A 18 3.130 0.527 6.158 1.00 75.24 H new ATOM 0 HE22 GLN A 18 4.601 1.259 5.508 1.00 75.24 H new