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= -2.03! C(o=-2!,f=-3.9!) USER MOD Single : A 11 ASN : amide:sc= -1.2 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 3.278 -1.082 0.562 1.00 50.34 N ATOM 2 CA GLY A 1 3.954 -1.670 -0.597 1.00 22.14 C ATOM 3 C GLY A 1 3.919 -3.186 -0.735 1.00 14.02 C ATOM 4 O GLY A 1 4.939 -3.749 -1.101 1.00 44.31 O ATOM 0 H2 GLY A 1 3.378 -0.047 0.534 1.00 50.34 H new ATOM 0 HA2 GLY A 1 3.515 -1.240 -1.497 1.00 22.14 H new ATOM 0 HA3 GLY A 1 4.998 -1.358 -0.572 1.00 22.14 H new ATOM 8 N ALA A 2 2.778 -3.875 -0.497 1.00 54.41 N ATOM 9 CA ALA A 2 2.652 -5.307 -0.764 1.00 42.44 C ATOM 10 C ALA A 2 1.256 -5.540 -1.310 1.00 11.53 C ATOM 11 O ALA A 2 0.569 -4.565 -1.572 1.00 45.22 O ATOM 12 CB ALA A 2 2.953 -6.086 0.542 1.00 24.44 C ATOM 0 H ALA A 2 1.932 -3.449 -0.118 1.00 54.41 H new ATOM 0 HA ALA A 2 3.365 -5.667 -1.505 1.00 42.44 H new ATOM 0 HB1 ALA A 2 2.862 -7.156 0.356 1.00 24.44 H new ATOM 0 HB2 ALA A 2 3.966 -5.860 0.875 1.00 24.44 H new ATOM 0 HB3 ALA A 2 2.243 -5.790 1.314 1.00 24.44 H new ATOM 18 N PHE A 3 0.812 -6.800 -1.516 1.00 24.51 N ATOM 19 CA PHE A 3 -0.470 -7.022 -2.186 1.00 51.11 C ATOM 20 C PHE A 3 -1.663 -6.616 -1.349 1.00 63.22 C ATOM 21 O PHE A 3 -2.690 -6.327 -1.943 1.00 45.22 O ATOM 22 CB PHE A 3 -0.623 -8.509 -2.610 1.00 72.12 C ATOM 23 CG PHE A 3 0.635 -8.953 -3.377 1.00 45.43 C ATOM 24 CD1 PHE A 3 0.908 -8.422 -4.644 1.00 23.30 C ATOM 25 CD2 PHE A 3 1.528 -9.876 -2.819 1.00 51.00 C ATOM 26 CE1 PHE A 3 2.097 -8.742 -5.306 1.00 52.31 C ATOM 27 CE2 PHE A 3 2.713 -10.205 -3.482 1.00 65.44 C ATOM 28 CZ PHE A 3 3.007 -9.628 -4.721 1.00 32.52 C ATOM 0 H PHE A 3 1.309 -7.646 -1.236 1.00 24.51 H new ATOM 0 HA PHE A 3 -0.457 -6.381 -3.067 1.00 51.11 H new ATOM 0 HB2 PHE A 3 -0.767 -9.137 -1.730 1.00 72.12 H new ATOM 0 HB3 PHE A 3 -1.507 -8.631 -3.237 1.00 72.12 H new ATOM 0 HD1 PHE A 3 0.195 -7.760 -5.113 1.00 23.30 H new ATOM 0 HD2 PHE A 3 1.299 -10.337 -1.869 1.00 51.00 H new ATOM 0 HE1 PHE A 3 2.313 -8.305 -6.270 1.00 52.31 H new ATOM 0 HE2 PHE A 3 3.403 -10.906 -3.037 1.00 65.44 H new ATOM 0 HZ PHE A 3 3.933 -9.865 -5.224 1.00 32.52 H new ATOM 38 N VAL A 4 -1.583 -6.595 0.003 1.00 0.30 N ATOM 39 CA VAL A 4 -2.773 -6.294 0.803 1.00 25.44 C ATOM 40 C VAL A 4 -2.378 -5.779 2.170 1.00 15.44 C ATOM 41 O VAL A 4 -1.316 -6.159 2.636 1.00 12.14 O ATOM 42 CB VAL A 4 -3.666 -7.568 0.892 1.00 73.43 C ATOM 43 CG1 VAL A 4 -2.889 -8.770 1.499 1.00 71.01 C ATOM 44 CG2 VAL A 4 -4.974 -7.314 1.693 1.00 61.33 C ATOM 0 H VAL A 4 -0.734 -6.777 0.539 1.00 0.30 H new ATOM 0 HA VAL A 4 -3.352 -5.504 0.324 1.00 25.44 H new ATOM 0 HB VAL A 4 -3.945 -7.819 -0.131 1.00 73.43 H new ATOM 0 HG11 VAL A 4 -3.544 -9.640 1.545 1.00 71.01 H new ATOM 0 HG12 VAL A 4 -2.026 -8.998 0.874 1.00 71.01 H new ATOM 0 HG13 VAL A 4 -2.552 -8.515 2.504 1.00 71.01 H new ATOM 0 HG21 VAL A 4 -5.563 -8.230 1.728 1.00 61.33 H new ATOM 0 HG22 VAL A 4 -4.725 -7.004 2.708 1.00 61.33 H new ATOM 0 HG23 VAL A 4 -5.552 -6.529 1.206 1.00 61.33 H new ATOM 54 N GLY A 5 -3.205 -4.920 2.820 1.00 14.33 N ATOM 55 CA GLY A 5 -2.868 -4.432 4.154 1.00 55.32 C ATOM 56 C GLY A 5 -3.512 -3.092 4.442 1.00 63.44 C ATOM 57 O GLY A 5 -4.706 -3.075 4.698 1.00 4.21 O ATOM 0 H GLY A 5 -4.084 -4.567 2.442 1.00 14.33 H new ATOM 0 HA2 GLY A 5 -3.192 -5.159 4.899 1.00 55.32 H new ATOM 0 HA3 GLY A 5 -1.786 -4.342 4.245 1.00 55.32 H new ATOM 61 N GLN A 6 -2.754 -1.968 4.412 1.00 34.12 N ATOM 62 CA GLN A 6 -3.304 -0.666 4.816 1.00 31.43 C ATOM 63 C GLN A 6 -2.447 0.425 4.190 1.00 23.13 C ATOM 64 O GLN A 6 -1.325 0.080 3.853 1.00 30.33 O ATOM 65 CB GLN A 6 -3.369 -0.655 6.375 1.00 72.34 C ATOM 66 CG GLN A 6 -1.959 -0.652 7.018 1.00 10.35 C ATOM 67 CD GLN A 6 -1.225 0.657 6.847 1.00 64.51 C ATOM 68 OE1 GLN A 6 -1.871 1.692 6.808 1.00 1.04 O ATOM 69 NE2 GLN A 6 0.124 0.649 6.756 1.00 72.45 N ATOM 0 H GLN A 6 -1.778 -1.943 4.117 1.00 34.12 H new ATOM 0 HA GLN A 6 -4.318 -0.483 4.462 1.00 31.43 H new ATOM 0 HB2 GLN A 6 -3.921 0.224 6.708 1.00 72.34 H new ATOM 0 HB3 GLN A 6 -3.922 -1.528 6.720 1.00 72.34 H new ATOM 0 HG2 GLN A 6 -2.052 -0.872 8.082 1.00 10.35 H new ATOM 0 HG3 GLN A 6 -1.365 -1.453 6.578 1.00 10.35 H new ATOM 0 HE21 GLN A 6 0.632 -0.235 6.792 1.00 72.45 H new ATOM 0 HE22 GLN A 6 0.633 1.527 6.651 1.00 72.45 H new ATOM 78 N PRO A 7 -2.855 1.703 3.975 1.00 10.45 N ATOM 79 CA PRO A 7 -2.032 2.608 3.181 1.00 13.14 C ATOM 80 C PRO A 7 -0.623 2.742 3.712 1.00 31.41 C ATOM 81 O PRO A 7 -0.463 2.873 4.915 1.00 41.13 O ATOM 82 CB PRO A 7 -2.828 3.935 3.295 1.00 54.31 C ATOM 83 CG PRO A 7 -3.736 3.717 4.528 1.00 40.44 C ATOM 84 CD PRO A 7 -4.134 2.226 4.426 1.00 1.51 C ATOM 0 HA PRO A 7 -1.879 2.267 2.157 1.00 13.14 H new ATOM 0 HB2 PRO A 7 -2.164 4.789 3.433 1.00 54.31 H new ATOM 0 HB3 PRO A 7 -3.414 4.128 2.396 1.00 54.31 H new ATOM 0 HG2 PRO A 7 -3.208 3.928 5.458 1.00 40.44 H new ATOM 0 HG3 PRO A 7 -4.610 4.368 4.503 1.00 40.44 H new ATOM 0 HD2 PRO A 7 -4.453 1.805 5.380 1.00 1.51 H new ATOM 0 HD3 PRO A 7 -4.940 2.049 3.714 1.00 1.51 H new ATOM 92 N GLU A 8 0.409 2.710 2.835 1.00 0.41 N ATOM 93 CA GLU A 8 1.786 2.808 3.318 1.00 53.25 C ATOM 94 C GLU A 8 2.038 4.239 3.736 1.00 1.35 C ATOM 95 O GLU A 8 2.333 4.460 4.900 1.00 63.51 O ATOM 96 CB GLU A 8 2.815 2.310 2.260 1.00 64.35 C ATOM 97 CG GLU A 8 2.680 0.776 2.052 1.00 51.21 C ATOM 98 CD GLU A 8 3.497 0.210 0.910 1.00 72.20 C ATOM 99 OE1 GLU A 8 4.299 0.927 0.333 1.00 64.12 O ATOM 0 H GLU A 8 0.310 2.620 1.824 1.00 0.41 H new ATOM 0 HA GLU A 8 1.920 2.151 4.178 1.00 53.25 H new ATOM 0 HB2 GLU A 8 2.653 2.827 1.314 1.00 64.35 H new ATOM 0 HB3 GLU A 8 3.827 2.551 2.586 1.00 64.35 H new ATOM 0 HG2 GLU A 8 2.974 0.273 2.973 1.00 51.21 H new ATOM 0 HG3 GLU A 8 1.630 0.539 1.880 1.00 51.21 H new ATOM 106 N ALA A 9 1.917 5.225 2.815 1.00 11.22 N ATOM 107 CA ALA A 9 2.126 6.621 3.200 1.00 71.53 C ATOM 108 C ALA A 9 0.841 7.179 3.773 1.00 43.14 C ATOM 109 O ALA A 9 0.840 7.569 4.930 1.00 52.55 O ATOM 110 CB ALA A 9 2.623 7.482 2.007 1.00 4.12 C ATOM 0 H ALA A 9 1.683 5.077 1.833 1.00 11.22 H new ATOM 0 HA ALA A 9 2.907 6.657 3.959 1.00 71.53 H new ATOM 0 HB1 ALA A 9 2.766 8.511 2.336 1.00 4.12 H new ATOM 0 HB2 ALA A 9 3.569 7.084 1.640 1.00 4.12 H new ATOM 0 HB3 ALA A 9 1.884 7.456 1.207 1.00 4.12 H new ATOM 116 N VAL A 10 -0.255 7.216 2.976 1.00 15.11 N ATOM 117 CA VAL A 10 -1.521 7.797 3.438 1.00 32.12 C ATOM 118 C VAL A 10 -2.597 7.581 2.390 1.00 10.33 C ATOM 119 O VAL A 10 -3.648 7.056 2.728 1.00 64.14 O ATOM 120 CB VAL A 10 -1.425 9.297 3.868 1.00 35.15 C ATOM 121 CG1 VAL A 10 -0.766 10.215 2.801 1.00 12.24 C ATOM 122 CG2 VAL A 10 -2.819 9.857 4.271 1.00 32.24 C ATOM 0 H VAL A 10 -0.280 6.853 2.023 1.00 15.11 H new ATOM 0 HA VAL A 10 -1.790 7.269 4.353 1.00 32.12 H new ATOM 0 HB VAL A 10 -0.766 9.308 4.736 1.00 35.15 H new ATOM 0 HG11 VAL A 10 -0.735 11.240 3.172 1.00 12.24 H new ATOM 0 HG12 VAL A 10 0.249 9.871 2.601 1.00 12.24 H new ATOM 0 HG13 VAL A 10 -1.349 10.180 1.881 1.00 12.24 H new ATOM 0 HG21 VAL A 10 -2.720 10.902 4.565 1.00 32.24 H new ATOM 0 HG22 VAL A 10 -3.500 9.781 3.424 1.00 32.24 H new ATOM 0 HG23 VAL A 10 -3.215 9.281 5.107 1.00 32.24 H new ATOM 132 N ASN A 11 -2.360 7.953 1.109 1.00 12.30 N ATOM 133 CA ASN A 11 -3.316 7.614 0.056 1.00 33.40 C ATOM 134 C ASN A 11 -3.127 6.133 -0.182 1.00 73.31 C ATOM 135 O ASN A 11 -1.984 5.721 -0.057 1.00 52.12 O ATOM 136 CB ASN A 11 -3.017 8.442 -1.227 1.00 72.22 C ATOM 137 CG ASN A 11 -3.994 8.197 -2.353 1.00 31.22 C ATOM 138 OD1 ASN A 11 -4.837 9.046 -2.596 1.00 1.12 O ATOM 139 ND2 ASN A 11 -3.913 7.049 -3.062 1.00 51.33 N ATOM 0 H ASN A 11 -1.539 8.471 0.797 1.00 12.30 H new ATOM 0 HA ASN A 11 -4.345 7.842 0.333 1.00 33.40 H new ATOM 0 HB2 ASN A 11 -3.027 9.502 -0.974 1.00 72.22 H new ATOM 0 HB3 ASN A 11 -2.011 8.206 -1.574 1.00 72.22 H new ATOM 0 HD21 ASN A 11 -4.568 6.873 -3.824 1.00 51.33 H new ATOM 0 HD22 ASN A 11 -3.197 6.359 -2.835 1.00 51.33 H new ATOM 146 N PRO A 12 -4.137 5.285 -0.505 1.00 21.13 N ATOM 147 CA PRO A 12 -3.861 3.865 -0.706 1.00 21.20 C ATOM 148 C PRO A 12 -3.103 3.614 -1.991 1.00 33.25 C ATOM 149 O PRO A 12 -3.672 3.086 -2.933 1.00 24.53 O ATOM 150 CB PRO A 12 -5.310 3.312 -0.697 1.00 43.22 C ATOM 151 CG PRO A 12 -6.139 4.477 -1.284 1.00 34.20 C ATOM 152 CD PRO A 12 -5.525 5.718 -0.596 1.00 22.33 C ATOM 0 HA PRO A 12 -3.211 3.395 0.032 1.00 21.20 H new ATOM 0 HB2 PRO A 12 -5.400 2.410 -1.302 1.00 43.22 H new ATOM 0 HB3 PRO A 12 -5.636 3.054 0.311 1.00 43.22 H new ATOM 0 HG2 PRO A 12 -6.049 4.531 -2.369 1.00 34.20 H new ATOM 0 HG3 PRO A 12 -7.200 4.373 -1.057 1.00 34.20 H new ATOM 0 HD2 PRO A 12 -5.642 6.625 -1.188 1.00 22.33 H new ATOM 0 HD3 PRO A 12 -5.966 5.916 0.381 1.00 22.33 H new ATOM 160 N LEU A 13 -1.796 3.970 -2.027 1.00 73.52 N ATOM 161 CA LEU A 13 -0.947 3.596 -3.156 1.00 45.01 C ATOM 162 C LEU A 13 -0.450 2.194 -2.877 1.00 25.35 C ATOM 163 O LEU A 13 -0.644 1.326 -3.714 1.00 31.22 O ATOM 164 CB LEU A 13 0.271 4.548 -3.345 1.00 11.24 C ATOM 165 CG LEU A 13 -0.108 6.045 -3.551 1.00 5.12 C ATOM 166 CD1 LEU A 13 1.177 6.923 -3.538 1.00 23.13 C ATOM 167 CD2 LEU A 13 -0.889 6.287 -4.873 1.00 14.32 C ATOM 0 H LEU A 13 -1.325 4.505 -1.297 1.00 73.52 H new ATOM 0 HA LEU A 13 -1.529 3.661 -4.075 1.00 45.01 H new ATOM 0 HB2 LEU A 13 0.919 4.467 -2.472 1.00 11.24 H new ATOM 0 HB3 LEU A 13 0.850 4.211 -4.205 1.00 11.24 H new ATOM 0 HG LEU A 13 -0.765 6.325 -2.728 1.00 5.12 H new ATOM 0 HD11 LEU A 13 0.905 7.969 -3.683 1.00 23.13 H new ATOM 0 HD12 LEU A 13 1.686 6.809 -2.581 1.00 23.13 H new ATOM 0 HD13 LEU A 13 1.842 6.607 -4.342 1.00 23.13 H new ATOM 0 HD21 LEU A 13 -1.128 7.346 -4.966 1.00 14.32 H new ATOM 0 HD22 LEU A 13 -0.276 5.978 -5.720 1.00 14.32 H new ATOM 0 HD23 LEU A 13 -1.812 5.707 -4.862 1.00 14.32 H new ATOM 179 N GLY A 14 0.191 1.965 -1.704 1.00 72.41 N ATOM 180 CA GLY A 14 0.728 0.649 -1.373 1.00 44.44 C ATOM 181 C GLY A 14 -0.062 0.057 -0.231 1.00 74.52 C ATOM 182 O GLY A 14 -0.732 0.806 0.461 1.00 11.33 O ATOM 0 H GLY A 14 0.341 2.675 -0.987 1.00 72.41 H new ATOM 0 HA2 GLY A 14 0.677 -0.006 -2.243 1.00 44.44 H new ATOM 0 HA3 GLY A 14 1.779 0.732 -1.098 1.00 44.44 H new ATOM 186 N ARG A 15 0.020 -1.281 -0.033 1.00 42.45 N ATOM 187 CA ARG A 15 -0.748 -1.958 1.010 1.00 61.24 C ATOM 188 C ARG A 15 0.122 -2.897 1.835 1.00 3.34 C ATOM 189 O ARG A 15 0.193 -4.065 1.485 1.00 51.25 O ATOM 190 CB ARG A 15 -1.927 -2.732 0.346 1.00 34.21 C ATOM 191 CG ARG A 15 -2.864 -1.862 -0.544 1.00 32.33 C ATOM 192 CD ARG A 15 -2.420 -1.770 -2.034 1.00 34.33 C ATOM 193 NE ARG A 15 -2.515 -3.067 -2.716 1.00 4.31 N ATOM 194 CZ ARG A 15 -3.625 -3.552 -3.241 1.00 45.04 C ATOM 195 NH1 ARG A 15 -4.791 -2.952 -3.166 1.00 53.05 N ATOM 196 NH2 ARG A 15 -3.566 -4.702 -3.877 1.00 74.23 N ATOM 0 H ARG A 15 0.612 -1.901 -0.586 1.00 42.45 H new ATOM 0 HA ARG A 15 -1.140 -1.210 1.699 1.00 61.24 H new ATOM 0 HB2 ARG A 15 -1.516 -3.537 -0.263 1.00 34.21 H new ATOM 0 HB3 ARG A 15 -2.524 -3.198 1.130 1.00 34.21 H new ATOM 0 HG2 ARG A 15 -3.873 -2.273 -0.501 1.00 32.33 H new ATOM 0 HG3 ARG A 15 -2.912 -0.856 -0.127 1.00 32.33 H new ATOM 0 HD2 ARG A 15 -3.042 -1.041 -2.553 1.00 34.33 H new ATOM 0 HD3 ARG A 15 -1.393 -1.408 -2.085 1.00 34.33 H new ATOM 0 HE ARG A 15 -1.668 -3.630 -2.789 1.00 4.31 H new ATOM 0 HH11 ARG A 15 -4.875 -2.059 -2.681 1.00 53.05 H new ATOM 0 HH12 ARG A 15 -5.613 -3.379 -3.593 1.00 53.05 H new ATOM 0 HH21 ARG A 15 -2.677 -5.197 -3.955 1.00 74.23 H new ATOM 0 HH22 ARG A 15 -4.409 -5.099 -4.292 1.00 74.23 H new ATOM 210 N GLU A 16 0.776 -2.431 2.933 1.00 61.24 N ATOM 211 CA GLU A 16 1.500 -3.327 3.851 1.00 31.31 C ATOM 212 C GLU A 16 0.972 -3.108 5.251 1.00 72.40 C ATOM 213 O GLU A 16 0.783 -1.951 5.593 1.00 72.30 O ATOM 214 CB GLU A 16 3.020 -3.008 3.982 1.00 15.33 C ATOM 215 CG GLU A 16 3.898 -3.693 2.908 1.00 3.43 C ATOM 216 CD GLU A 16 5.278 -3.087 2.894 1.00 4.24 C ATOM 217 OE1 GLU A 16 6.008 -3.249 3.909 1.00 3.41 O ATOM 218 OE2 GLU A 16 5.645 -2.443 1.874 1.00 73.12 O ATOM 0 H GLU A 16 0.812 -1.446 3.195 1.00 61.24 H new ATOM 0 HA GLU A 16 1.359 -4.329 3.446 1.00 31.31 H new ATOM 0 HB2 GLU A 16 3.162 -1.929 3.919 1.00 15.33 H new ATOM 0 HB3 GLU A 16 3.363 -3.318 4.969 1.00 15.33 H new ATOM 0 HG2 GLU A 16 3.965 -4.762 3.111 1.00 3.43 H new ATOM 0 HG3 GLU A 16 3.436 -3.584 1.927 1.00 3.43 H new ATOM 225 N ILE A 17 0.788 -4.170 6.075 1.00 54.32 N ATOM 226 CA ILE A 17 0.549 -3.962 7.503 1.00 20.55 C ATOM 227 C ILE A 17 1.894 -3.667 8.129 1.00 75.42 C ATOM 228 O ILE A 17 2.861 -4.299 7.732 1.00 74.15 O ATOM 229 CB ILE A 17 -0.202 -5.107 8.254 1.00 12.43 C ATOM 230 CG1 ILE A 17 0.510 -6.492 8.137 1.00 22.32 C ATOM 231 CG2 ILE A 17 -1.673 -5.179 7.754 1.00 11.31 C ATOM 232 CD1 ILE A 17 -0.023 -7.555 9.135 1.00 3.14 C ATOM 0 H ILE A 17 0.802 -5.145 5.776 1.00 54.32 H new ATOM 0 HA ILE A 17 -0.149 -3.131 7.603 1.00 20.55 H new ATOM 0 HB ILE A 17 -0.191 -4.865 9.317 1.00 12.43 H new ATOM 0 HG12 ILE A 17 0.389 -6.868 7.121 1.00 22.32 H new ATOM 0 HG13 ILE A 17 1.579 -6.356 8.302 1.00 22.32 H new ATOM 0 HG21 ILE A 17 -2.197 -5.978 8.278 1.00 11.31 H new ATOM 0 HG22 ILE A 17 -2.171 -4.229 7.950 1.00 11.31 H new ATOM 0 HG23 ILE A 17 -1.684 -5.380 6.683 1.00 11.31 H new ATOM 0 HD11 ILE A 17 0.519 -8.490 8.994 1.00 3.14 H new ATOM 0 HD12 ILE A 17 0.123 -7.201 10.156 1.00 3.14 H new ATOM 0 HD13 ILE A 17 -1.085 -7.721 8.957 1.00 3.14 H new ATOM 244 N GLN A 18 1.986 -2.705 9.080 1.00 13.00 N ATOM 245 CA GLN A 18 3.281 -2.333 9.652 1.00 51.53 C ATOM 246 C GLN A 18 3.081 -1.874 11.079 1.00 43.40 C ATOM 247 O GLN A 18 1.952 -1.574 11.436 1.00 73.51 O ATOM 248 CB GLN A 18 3.927 -1.185 8.824 1.00 44.40 C ATOM 249 CG GLN A 18 4.200 -1.600 7.354 1.00 41.31 C ATOM 250 CD GLN A 18 4.907 -0.509 6.586 1.00 72.05 C ATOM 251 OE1 GLN A 18 6.119 -0.572 6.451 1.00 31.43 O ATOM 252 NE2 GLN A 18 4.179 0.507 6.071 1.00 14.03 N ATOM 0 H GLN A 18 1.190 -2.188 9.454 1.00 13.00 H new ATOM 0 HA GLN A 18 3.943 -3.199 9.629 1.00 51.53 H new ATOM 0 HB2 GLN A 18 3.269 -0.316 8.838 1.00 44.40 H new ATOM 0 HB3 GLN A 18 4.863 -0.884 9.294 1.00 44.40 H new ATOM 0 HG2 GLN A 18 4.805 -2.506 7.339 1.00 41.31 H new ATOM 0 HG3 GLN A 18 3.257 -1.838 6.862 1.00 41.31 H new ATOM 0 HE21 GLN A 18 3.168 0.528 6.203 1.00 14.03 H new ATOM 0 HE22 GLN A 18 4.641 1.253 5.550 1.00 14.03 H new