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= -2.07! C(o=-2.1!,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= -1.14 X(o=-1.1,f=-0.89) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.333 -1.104 0.604 1.00 41.40 N ATOM 2 CA GLY A 1 4.057 -1.684 -0.529 1.00 60.54 C ATOM 3 C GLY A 1 4.002 -3.197 -0.683 1.00 40.52 C ATOM 4 O GLY A 1 5.032 -3.786 -0.967 1.00 43.24 O ATOM 0 H2 GLY A 1 3.448 -0.070 0.597 1.00 41.40 H new ATOM 0 HA2 GLY A 1 3.669 -1.236 -1.444 1.00 60.54 H new ATOM 0 HA3 GLY A 1 5.103 -1.390 -0.449 1.00 60.54 H new ATOM 8 N ALA A 2 2.825 -3.854 -0.546 1.00 4.21 N ATOM 9 CA ALA A 2 2.693 -5.287 -0.810 1.00 60.23 C ATOM 10 C ALA A 2 1.289 -5.537 -1.328 1.00 73.30 C ATOM 11 O ALA A 2 0.572 -4.572 -1.545 1.00 4.34 O ATOM 12 CB ALA A 2 3.016 -6.078 0.482 1.00 63.43 C ATOM 0 H ALA A 2 1.958 -3.403 -0.253 1.00 4.21 H new ATOM 0 HA ALA A 2 3.398 -5.629 -1.568 1.00 60.23 H new ATOM 0 HB1 ALA A 2 2.918 -7.146 0.289 1.00 63.43 H new ATOM 0 HB2 ALA A 2 4.036 -5.858 0.798 1.00 63.43 H new ATOM 0 HB3 ALA A 2 2.321 -5.787 1.270 1.00 63.43 H new ATOM 18 N PHE A 3 0.873 -6.802 -1.558 1.00 54.42 N ATOM 19 CA PHE A 3 -0.423 -7.040 -2.193 1.00 52.25 C ATOM 20 C PHE A 3 -1.598 -6.601 -1.347 1.00 21.03 C ATOM 21 O PHE A 3 -2.624 -6.297 -1.935 1.00 14.13 O ATOM 22 CB PHE A 3 -0.600 -8.540 -2.559 1.00 50.34 C ATOM 23 CG PHE A 3 0.609 -9.021 -3.380 1.00 70.05 C ATOM 24 CD1 PHE A 3 0.799 -8.549 -4.684 1.00 63.24 C ATOM 25 CD2 PHE A 3 1.536 -9.917 -2.837 1.00 11.14 C ATOM 26 CE1 PHE A 3 1.937 -8.912 -5.410 1.00 4.51 C ATOM 27 CE2 PHE A 3 2.671 -10.289 -3.562 1.00 0.52 C ATOM 28 CZ PHE A 3 2.880 -9.777 -4.846 1.00 25.15 C ATOM 0 H PHE A 3 1.401 -7.641 -1.320 1.00 54.42 H new ATOM 0 HA PHE A 3 -0.418 -6.430 -3.096 1.00 52.25 H new ATOM 0 HB2 PHE A 3 -0.696 -9.137 -1.652 1.00 50.34 H new ATOM 0 HB3 PHE A 3 -1.518 -8.679 -3.130 1.00 50.34 H new ATOM 0 HD1 PHE A 3 0.061 -7.900 -5.132 1.00 63.24 H new ATOM 0 HD2 PHE A 3 1.373 -10.324 -1.850 1.00 11.14 H new ATOM 0 HE1 PHE A 3 2.088 -8.524 -6.407 1.00 4.51 H new ATOM 0 HE2 PHE A 3 3.387 -10.972 -3.130 1.00 0.52 H new ATOM 0 HZ PHE A 3 3.766 -10.048 -5.400 1.00 25.15 H new ATOM 38 N VAL A 4 -1.508 -6.568 0.004 1.00 44.45 N ATOM 39 CA VAL A 4 -2.693 -6.254 0.809 1.00 72.12 C ATOM 40 C VAL A 4 -2.300 -5.735 2.175 1.00 75.54 C ATOM 41 O VAL A 4 -1.230 -6.099 2.637 1.00 72.32 O ATOM 42 CB VAL A 4 -3.590 -7.525 0.903 1.00 64.42 C ATOM 43 CG1 VAL A 4 -2.826 -8.719 1.542 1.00 42.35 C ATOM 44 CG2 VAL A 4 -4.913 -7.261 1.676 1.00 23.45 C ATOM 0 H VAL A 4 -0.657 -6.749 0.536 1.00 44.45 H new ATOM 0 HA VAL A 4 -3.263 -5.459 0.329 1.00 72.12 H new ATOM 0 HB VAL A 4 -3.851 -7.788 -0.122 1.00 64.42 H new ATOM 0 HG11 VAL A 4 -3.483 -9.587 1.591 1.00 42.35 H new ATOM 0 HG12 VAL A 4 -1.953 -8.959 0.935 1.00 42.35 H new ATOM 0 HG13 VAL A 4 -2.506 -8.449 2.548 1.00 42.35 H new ATOM 0 HG21 VAL A 4 -5.502 -8.178 1.713 1.00 23.45 H new ATOM 0 HG22 VAL A 4 -4.683 -6.936 2.691 1.00 23.45 H new ATOM 0 HG23 VAL A 4 -5.483 -6.484 1.167 1.00 23.45 H new ATOM 54 N GLY A 5 -3.138 -4.892 2.830 1.00 12.43 N ATOM 55 CA GLY A 5 -2.810 -4.402 4.166 1.00 70.52 C ATOM 56 C GLY A 5 -3.489 -3.078 4.444 1.00 22.30 C ATOM 57 O GLY A 5 -4.686 -3.088 4.685 1.00 21.15 O ATOM 0 H GLY A 5 -4.023 -4.552 2.454 1.00 12.43 H new ATOM 0 HA2 GLY A 5 -3.118 -5.135 4.911 1.00 70.52 H new ATOM 0 HA3 GLY A 5 -1.730 -4.287 4.259 1.00 70.52 H new ATOM 61 N GLN A 6 -2.752 -1.939 4.417 1.00 73.35 N ATOM 62 CA GLN A 6 -3.333 -0.641 4.786 1.00 61.22 C ATOM 63 C GLN A 6 -2.467 0.448 4.170 1.00 43.54 C ATOM 64 O GLN A 6 -1.336 0.108 3.859 1.00 34.12 O ATOM 65 CB GLN A 6 -3.453 -0.609 6.342 1.00 25.30 C ATOM 66 CG GLN A 6 -2.071 -0.631 7.041 1.00 2.12 C ATOM 67 CD GLN A 6 -1.291 0.646 6.838 1.00 30.10 C ATOM 68 OE1 GLN A 6 -1.903 1.702 6.797 1.00 21.35 O ATOM 69 NE2 GLN A 6 0.055 0.592 6.723 1.00 55.14 N ATOM 0 H GLN A 6 -1.769 -1.901 4.147 1.00 73.35 H new ATOM 0 HA GLN A 6 -4.339 -0.474 4.400 1.00 61.22 H new ATOM 0 HB2 GLN A 6 -3.995 0.287 6.644 1.00 25.30 H new ATOM 0 HB3 GLN A 6 -4.040 -1.465 6.676 1.00 25.30 H new ATOM 0 HG2 GLN A 6 -2.212 -0.799 8.109 1.00 2.12 H new ATOM 0 HG3 GLN A 6 -1.490 -1.471 6.660 1.00 2.12 H new ATOM 0 HE21 GLN A 6 0.534 -0.307 6.762 1.00 55.14 H new ATOM 0 HE22 GLN A 6 0.591 1.451 6.598 1.00 55.14 H new ATOM 78 N PRO A 7 -2.875 1.723 3.932 1.00 33.21 N ATOM 79 CA PRO A 7 -2.030 2.621 3.152 1.00 61.13 C ATOM 80 C PRO A 7 -0.629 2.743 3.705 1.00 4.34 C ATOM 81 O PRO A 7 -0.488 2.903 4.906 1.00 15.53 O ATOM 82 CB PRO A 7 -2.814 3.956 3.261 1.00 73.00 C ATOM 83 CG PRO A 7 -3.760 3.736 4.465 1.00 13.10 C ATOM 84 CD PRO A 7 -4.168 2.248 4.338 1.00 50.31 C ATOM 0 HA PRO A 7 -1.865 2.279 2.130 1.00 61.13 H new ATOM 0 HB2 PRO A 7 -2.144 4.800 3.428 1.00 73.00 H new ATOM 0 HB3 PRO A 7 -3.371 4.167 2.349 1.00 73.00 H new ATOM 0 HG2 PRO A 7 -3.258 3.935 5.412 1.00 13.10 H new ATOM 0 HG3 PRO A 7 -4.627 4.395 4.420 1.00 13.10 H new ATOM 0 HD2 PRO A 7 -4.525 1.823 5.276 1.00 50.31 H new ATOM 0 HD3 PRO A 7 -4.948 2.082 3.595 1.00 50.31 H new ATOM 92 N GLU A 8 0.419 2.671 2.849 1.00 61.40 N ATOM 93 CA GLU A 8 1.788 2.771 3.352 1.00 20.43 C ATOM 94 C GLU A 8 2.036 4.206 3.755 1.00 71.21 C ATOM 95 O GLU A 8 2.331 4.443 4.916 1.00 22.21 O ATOM 96 CB GLU A 8 2.836 2.269 2.314 1.00 33.21 C ATOM 97 CG GLU A 8 2.717 0.733 2.114 1.00 3.02 C ATOM 98 CD GLU A 8 3.561 0.177 0.987 1.00 34.00 C ATOM 99 OE1 GLU A 8 4.391 0.893 0.451 1.00 63.51 O ATOM 0 H GLU A 8 0.337 2.548 1.840 1.00 61.40 H new ATOM 0 HA GLU A 8 1.904 2.120 4.218 1.00 20.43 H new ATOM 0 HB2 GLU A 8 2.685 2.778 1.362 1.00 33.21 H new ATOM 0 HB3 GLU A 8 3.841 2.520 2.654 1.00 33.21 H new ATOM 0 HG2 GLU A 8 3.000 0.236 3.042 1.00 3.02 H new ATOM 0 HG3 GLU A 8 1.673 0.484 1.925 1.00 3.02 H new ATOM 106 N ALA A 9 1.910 5.180 2.823 1.00 55.15 N ATOM 107 CA ALA A 9 2.122 6.581 3.188 1.00 62.43 C ATOM 108 C ALA A 9 0.847 7.144 3.778 1.00 1.43 C ATOM 109 O ALA A 9 0.867 7.552 4.929 1.00 12.24 O ATOM 110 CB ALA A 9 2.595 7.429 1.975 1.00 65.21 C ATOM 0 H ALA A 9 1.670 5.020 1.845 1.00 55.15 H new ATOM 0 HA ALA A 9 2.916 6.627 3.933 1.00 62.43 H new ATOM 0 HB1 ALA A 9 2.741 8.463 2.288 1.00 65.21 H new ATOM 0 HB2 ALA A 9 3.535 7.029 1.596 1.00 65.21 H new ATOM 0 HB3 ALA A 9 1.841 7.391 1.189 1.00 65.21 H new ATOM 116 N VAL A 10 -0.263 7.165 3.002 1.00 71.54 N ATOM 117 CA VAL A 10 -1.523 7.751 3.476 1.00 1.43 C ATOM 118 C VAL A 10 -2.608 7.535 2.437 1.00 0.21 C ATOM 119 O VAL A 10 -3.661 7.023 2.783 1.00 35.13 O ATOM 120 CB VAL A 10 -1.426 9.252 3.902 1.00 42.43 C ATOM 121 CG1 VAL A 10 -0.781 10.168 2.824 1.00 73.40 C ATOM 122 CG2 VAL A 10 -2.816 9.810 4.320 1.00 42.11 C ATOM 0 H VAL A 10 -0.304 6.785 2.056 1.00 71.54 H new ATOM 0 HA VAL A 10 -1.780 7.227 4.396 1.00 1.43 H new ATOM 0 HB VAL A 10 -0.758 9.267 4.763 1.00 42.43 H new ATOM 0 HG11 VAL A 10 -0.748 11.194 3.191 1.00 73.40 H new ATOM 0 HG12 VAL A 10 0.232 9.825 2.614 1.00 73.40 H new ATOM 0 HG13 VAL A 10 -1.374 10.128 1.911 1.00 73.40 H new ATOM 0 HG21 VAL A 10 -2.716 10.856 4.611 1.00 42.11 H new ATOM 0 HG22 VAL A 10 -3.507 9.731 3.481 1.00 42.11 H new ATOM 0 HG23 VAL A 10 -3.201 9.235 5.162 1.00 42.11 H new ATOM 132 N ASN A 11 -2.375 7.895 1.152 1.00 34.34 N ATOM 133 CA ASN A 11 -3.335 7.552 0.104 1.00 60.40 C ATOM 134 C ASN A 11 -3.120 6.077 -0.155 1.00 63.20 C ATOM 135 O ASN A 11 -1.968 5.684 -0.049 1.00 15.02 O ATOM 136 CB ASN A 11 -3.063 8.402 -1.171 1.00 70.24 C ATOM 137 CG ASN A 11 -4.053 8.161 -2.287 1.00 2.23 C ATOM 138 OD1 ASN A 11 -4.908 9.005 -2.508 1.00 63.14 O ATOM 139 ND2 ASN A 11 -3.970 7.022 -3.011 1.00 32.34 N ATOM 0 H ASN A 11 -1.553 8.407 0.833 1.00 34.34 H new ATOM 0 HA ASN A 11 -4.366 7.758 0.394 1.00 60.40 H new ATOM 0 HB2 ASN A 11 -3.082 9.458 -0.903 1.00 70.24 H new ATOM 0 HB3 ASN A 11 -2.059 8.183 -1.535 1.00 70.24 H new ATOM 0 HD21 ASN A 11 -4.633 6.848 -3.766 1.00 32.34 H new ATOM 0 HD22 ASN A 11 -3.244 6.336 -2.802 1.00 32.34 H new ATOM 146 N PRO A 12 -4.118 5.214 -0.476 1.00 44.34 N ATOM 147 CA PRO A 12 -3.820 3.801 -0.697 1.00 44.33 C ATOM 148 C PRO A 12 -3.067 3.576 -1.989 1.00 71.35 C ATOM 149 O PRO A 12 -3.637 3.065 -2.940 1.00 43.13 O ATOM 150 CB PRO A 12 -5.258 3.220 -0.681 1.00 2.45 C ATOM 151 CG PRO A 12 -6.115 4.378 -1.241 1.00 64.11 C ATOM 152 CD PRO A 12 -5.515 5.621 -0.543 1.00 41.13 C ATOM 0 HA PRO A 12 -3.155 3.335 0.030 1.00 44.33 H new ATOM 0 HB2 PRO A 12 -5.337 2.325 -1.299 1.00 2.45 H new ATOM 0 HB3 PRO A 12 -5.568 2.941 0.326 1.00 2.45 H new ATOM 0 HG2 PRO A 12 -6.040 4.448 -2.326 1.00 64.11 H new ATOM 0 HG3 PRO A 12 -7.171 4.251 -1.002 1.00 64.11 H new ATOM 0 HD2 PRO A 12 -5.657 6.534 -1.121 1.00 41.13 H new ATOM 0 HD3 PRO A 12 -5.947 5.797 0.442 1.00 41.13 H new ATOM 160 N LEU A 13 -1.760 3.936 -2.021 1.00 4.23 N ATOM 161 CA LEU A 13 -0.911 3.584 -3.158 1.00 42.12 C ATOM 162 C LEU A 13 -0.379 2.194 -2.883 1.00 15.14 C ATOM 163 O LEU A 13 -0.580 1.317 -3.709 1.00 4.32 O ATOM 164 CB LEU A 13 0.273 4.576 -3.360 1.00 74.23 C ATOM 165 CG LEU A 13 -0.161 6.061 -3.548 1.00 63.33 C ATOM 166 CD1 LEU A 13 1.092 6.982 -3.552 1.00 53.30 C ATOM 167 CD2 LEU A 13 -0.974 6.284 -4.854 1.00 2.31 C ATOM 0 H LEU A 13 -1.289 4.459 -1.283 1.00 4.23 H new ATOM 0 HA LEU A 13 -1.498 3.629 -4.075 1.00 42.12 H new ATOM 0 HB2 LEU A 13 0.938 4.510 -2.499 1.00 74.23 H new ATOM 0 HB3 LEU A 13 0.848 4.264 -4.232 1.00 74.23 H new ATOM 0 HG LEU A 13 -0.812 6.313 -2.711 1.00 63.33 H new ATOM 0 HD11 LEU A 13 0.781 8.018 -3.684 1.00 53.30 H new ATOM 0 HD12 LEU A 13 1.622 6.880 -2.605 1.00 53.30 H new ATOM 0 HD13 LEU A 13 1.752 6.694 -4.370 1.00 53.30 H new ATOM 0 HD21 LEU A 13 -1.251 7.335 -4.935 1.00 2.31 H new ATOM 0 HD22 LEU A 13 -0.366 6.001 -5.714 1.00 2.31 H new ATOM 0 HD23 LEU A 13 -1.876 5.672 -4.830 1.00 2.31 H new ATOM 179 N GLY A 14 0.295 1.980 -1.725 1.00 70.32 N ATOM 180 CA GLY A 14 0.838 0.667 -1.387 1.00 53.54 C ATOM 181 C GLY A 14 0.044 0.087 -0.241 1.00 44.32 C ATOM 182 O GLY A 14 -0.550 0.857 0.496 1.00 31.00 O ATOM 0 H GLY A 14 0.467 2.701 -1.024 1.00 70.32 H new ATOM 0 HA2 GLY A 14 0.789 0.005 -2.252 1.00 53.54 H new ATOM 0 HA3 GLY A 14 1.889 0.754 -1.111 1.00 53.54 H new ATOM 186 N ARG A 15 0.035 -1.259 -0.086 1.00 42.53 N ATOM 187 CA ARG A 15 -0.732 -1.908 0.975 1.00 72.22 C ATOM 188 C ARG A 15 0.129 -2.869 1.784 1.00 15.24 C ATOM 189 O ARG A 15 0.232 -4.019 1.387 1.00 75.34 O ATOM 190 CB ARG A 15 -1.941 -2.657 0.341 1.00 61.21 C ATOM 191 CG ARG A 15 -2.896 -1.759 -0.502 1.00 22.21 C ATOM 192 CD ARG A 15 -2.490 -1.623 -1.999 1.00 52.15 C ATOM 193 NE ARG A 15 -2.519 -2.917 -2.692 1.00 0.04 N ATOM 194 CZ ARG A 15 -3.608 -3.475 -3.186 1.00 11.32 C ATOM 195 NH1 ARG A 15 -4.809 -2.954 -3.079 1.00 22.55 N ATOM 196 NH2 ARG A 15 -3.491 -4.618 -3.825 1.00 14.43 N ATOM 0 H ARG A 15 0.551 -1.903 -0.685 1.00 42.53 H new ATOM 0 HA ARG A 15 -1.091 -1.144 1.664 1.00 72.22 H new ATOM 0 HB2 ARG A 15 -1.562 -3.457 -0.295 1.00 61.21 H new ATOM 0 HB3 ARG A 15 -2.517 -3.128 1.137 1.00 61.21 H new ATOM 0 HG2 ARG A 15 -3.905 -2.169 -0.447 1.00 22.21 H new ATOM 0 HG3 ARG A 15 -2.931 -0.765 -0.055 1.00 22.21 H new ATOM 0 HD2 ARG A 15 -3.167 -0.929 -2.497 1.00 52.15 H new ATOM 0 HD3 ARG A 15 -1.489 -1.197 -2.067 1.00 52.15 H new ATOM 0 HE ARG A 15 -1.637 -3.419 -2.799 1.00 0.04 H new ATOM 0 HH11 ARG A 15 -4.939 -2.068 -2.591 1.00 22.55 H new ATOM 0 HH12 ARG A 15 -5.612 -3.436 -3.484 1.00 22.55 H new ATOM 0 HH21 ARG A 15 -2.574 -5.052 -3.929 1.00 14.43 H new ATOM 0 HH22 ARG A 15 -4.317 -5.070 -4.216 1.00 14.43 H new ATOM 210 N GLU A 16 0.736 -2.437 2.922 1.00 23.31 N ATOM 211 CA GLU A 16 1.423 -3.359 3.839 1.00 52.52 C ATOM 212 C GLU A 16 0.880 -3.132 5.231 1.00 0.52 C ATOM 213 O GLU A 16 0.597 -1.984 5.533 1.00 25.41 O ATOM 214 CB GLU A 16 2.947 -3.073 3.995 1.00 1.41 C ATOM 215 CG GLU A 16 3.818 -3.764 2.920 1.00 43.10 C ATOM 216 CD GLU A 16 5.215 -3.199 2.890 1.00 54.44 C ATOM 217 OE1 GLU A 16 5.764 -2.897 3.985 1.00 33.14 O ATOM 218 OE2 GLU A 16 5.779 -3.050 1.772 1.00 54.34 O ATOM 0 H GLU A 16 0.758 -1.461 3.216 1.00 23.31 H new ATOM 0 HA GLU A 16 1.266 -4.356 3.426 1.00 52.52 H new ATOM 0 HB2 GLU A 16 3.113 -1.997 3.949 1.00 1.41 H new ATOM 0 HB3 GLU A 16 3.271 -3.404 4.982 1.00 1.41 H new ATOM 0 HG2 GLU A 16 3.862 -4.835 3.120 1.00 43.10 H new ATOM 0 HG3 GLU A 16 3.354 -3.641 1.941 1.00 43.10 H new ATOM 225 N ILE A 17 0.782 -4.181 6.087 1.00 73.10 N ATOM 226 CA ILE A 17 0.538 -3.951 7.510 1.00 1.15 C ATOM 227 C ILE A 17 1.883 -3.630 8.119 1.00 11.03 C ATOM 228 O ILE A 17 2.851 -4.257 7.719 1.00 65.54 O ATOM 229 CB ILE A 17 -0.207 -5.096 8.265 1.00 72.30 C ATOM 230 CG1 ILE A 17 0.615 -6.423 8.335 1.00 13.34 C ATOM 231 CG2 ILE A 17 -1.604 -5.311 7.615 1.00 72.52 C ATOM 232 CD1 ILE A 17 -0.030 -7.502 9.247 1.00 73.14 C ATOM 0 H ILE A 17 0.867 -5.161 5.816 1.00 73.10 H new ATOM 0 HA ILE A 17 -0.167 -3.126 7.615 1.00 1.15 H new ATOM 0 HB ILE A 17 -0.335 -4.788 9.303 1.00 72.30 H new ATOM 0 HG12 ILE A 17 0.725 -6.827 7.329 1.00 13.34 H new ATOM 0 HG13 ILE A 17 1.618 -6.201 8.700 1.00 13.34 H new ATOM 0 HG21 ILE A 17 -2.130 -6.110 8.138 1.00 72.52 H new ATOM 0 HG22 ILE A 17 -2.183 -4.390 7.684 1.00 72.52 H new ATOM 0 HG23 ILE A 17 -1.480 -5.584 6.567 1.00 72.52 H new ATOM 0 HD11 ILE A 17 0.593 -8.396 9.249 1.00 73.14 H new ATOM 0 HD12 ILE A 17 -0.115 -7.116 10.263 1.00 73.14 H new ATOM 0 HD13 ILE A 17 -1.022 -7.752 8.870 1.00 73.14 H new ATOM 244 N GLN A 18 1.978 -2.654 9.055 1.00 72.30 N ATOM 245 CA GLN A 18 3.279 -2.255 9.593 1.00 13.31 C ATOM 246 C GLN A 18 3.112 -1.801 11.026 1.00 72.35 C ATOM 247 O GLN A 18 1.987 -1.540 11.422 1.00 15.44 O ATOM 248 CB GLN A 18 3.880 -1.102 8.741 1.00 23.13 C ATOM 249 CG GLN A 18 4.097 -1.514 7.259 1.00 40.32 C ATOM 250 CD GLN A 18 4.779 -0.423 6.468 1.00 32.52 C ATOM 251 OE1 GLN A 18 5.968 -0.533 6.211 1.00 1.02 O ATOM 252 NE2 GLN A 18 4.054 0.645 6.068 1.00 53.40 N ATOM 0 H GLN A 18 1.182 -2.145 9.439 1.00 72.30 H new ATOM 0 HA GLN A 18 3.958 -3.107 9.558 1.00 13.31 H new ATOM 0 HB2 GLN A 18 3.216 -0.239 8.782 1.00 23.13 H new ATOM 0 HB3 GLN A 18 4.832 -0.793 9.173 1.00 23.13 H new ATOM 0 HG2 GLN A 18 4.698 -2.422 7.218 1.00 40.32 H new ATOM 0 HG3 GLN A 18 3.135 -1.747 6.802 1.00 40.32 H new ATOM 0 HE21 GLN A 18 3.063 0.704 6.300 1.00 53.40 H new ATOM 0 HE22 GLN A 18 4.498 1.392 5.534 1.00 53.40 H new