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= -1.94! C(o=-1.9!,f=-3.8!) USER MOD Single : A 11 ASN : amide:sc= -1.15 X(o=-1.1,f=-0.88) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.307 -1.096 0.590 1.00 63.31 N ATOM 2 CA GLY A 1 4.008 -1.675 -0.557 1.00 63.41 C ATOM 3 C GLY A 1 3.967 -3.189 -0.706 1.00 43.00 C ATOM 4 O GLY A 1 4.998 -3.764 -1.021 1.00 63.22 O ATOM 0 H2 GLY A 1 3.412 -0.061 0.575 1.00 63.31 H new ATOM 0 HA2 GLY A 1 3.593 -1.235 -1.464 1.00 63.41 H new ATOM 0 HA3 GLY A 1 5.053 -1.369 -0.504 1.00 63.41 H new ATOM 8 N ALA A 2 2.805 -3.863 -0.527 1.00 3.50 N ATOM 9 CA ALA A 2 2.682 -5.297 -0.800 1.00 2.31 C ATOM 10 C ALA A 2 1.283 -5.538 -1.335 1.00 3.15 C ATOM 11 O ALA A 2 0.578 -4.569 -1.567 1.00 74.11 O ATOM 12 CB ALA A 2 2.993 -6.088 0.495 1.00 52.50 C ATOM 0 H ALA A 2 1.945 -3.427 -0.194 1.00 3.50 H new ATOM 0 HA ALA A 2 3.395 -5.643 -1.549 1.00 2.31 H new ATOM 0 HB1 ALA A 2 2.903 -7.156 0.299 1.00 52.50 H new ATOM 0 HB2 ALA A 2 4.008 -5.863 0.824 1.00 52.50 H new ATOM 0 HB3 ALA A 2 2.287 -5.802 1.275 1.00 52.50 H new ATOM 18 N PHE A 3 0.855 -6.800 -1.558 1.00 0.23 N ATOM 19 CA PHE A 3 -0.434 -7.030 -2.211 1.00 20.04 C ATOM 20 C PHE A 3 -1.618 -6.610 -1.369 1.00 5.11 C ATOM 21 O PHE A 3 -2.647 -6.321 -1.959 1.00 54.50 O ATOM 22 CB PHE A 3 -0.598 -8.522 -2.610 1.00 63.31 C ATOM 23 CG PHE A 3 0.634 -8.982 -3.409 1.00 64.32 C ATOM 24 CD1 PHE A 3 0.863 -8.475 -4.693 1.00 72.43 C ATOM 25 CD2 PHE A 3 1.544 -9.894 -2.862 1.00 4.32 C ATOM 26 CE1 PHE A 3 2.027 -8.815 -5.391 1.00 43.13 C ATOM 27 CE2 PHE A 3 2.704 -10.242 -3.562 1.00 34.11 C ATOM 28 CZ PHE A 3 2.953 -9.692 -4.821 1.00 23.33 C ATOM 0 H PHE A 3 1.369 -7.643 -1.302 1.00 0.23 H new ATOM 0 HA PHE A 3 -0.425 -6.402 -3.102 1.00 20.04 H new ATOM 0 HB2 PHE A 3 -0.715 -9.137 -1.717 1.00 63.31 H new ATOM 0 HB3 PHE A 3 -1.500 -8.652 -3.207 1.00 63.31 H new ATOM 0 HD1 PHE A 3 0.137 -7.817 -5.148 1.00 72.43 H new ATOM 0 HD2 PHE A 3 1.349 -10.332 -1.894 1.00 4.32 H new ATOM 0 HE1 PHE A 3 2.210 -8.399 -6.371 1.00 43.13 H new ATOM 0 HE2 PHE A 3 3.408 -10.937 -3.128 1.00 34.11 H new ATOM 0 HZ PHE A 3 3.859 -9.944 -5.353 1.00 23.33 H new ATOM 38 N VAL A 4 -1.531 -6.574 -0.018 1.00 22.21 N ATOM 39 CA VAL A 4 -2.719 -6.267 0.783 1.00 60.52 C ATOM 40 C VAL A 4 -2.327 -5.750 2.151 1.00 63.30 C ATOM 41 O VAL A 4 -1.257 -6.116 2.613 1.00 2.24 O ATOM 42 CB VAL A 4 -3.613 -7.541 0.877 1.00 64.52 C ATOM 43 CG1 VAL A 4 -2.840 -8.736 1.503 1.00 14.42 C ATOM 44 CG2 VAL A 4 -4.931 -7.282 1.660 1.00 5.30 C ATOM 0 H VAL A 4 -0.680 -6.748 0.516 1.00 22.21 H new ATOM 0 HA VAL A 4 -3.292 -5.475 0.301 1.00 60.52 H new ATOM 0 HB VAL A 4 -3.883 -7.801 -0.147 1.00 64.52 H new ATOM 0 HG11 VAL A 4 -3.494 -9.606 1.553 1.00 14.42 H new ATOM 0 HG12 VAL A 4 -1.971 -8.970 0.888 1.00 14.42 H new ATOM 0 HG13 VAL A 4 -2.512 -8.471 2.508 1.00 14.42 H new ATOM 0 HG21 VAL A 4 -5.518 -8.200 1.697 1.00 5.30 H new ATOM 0 HG22 VAL A 4 -4.694 -6.961 2.674 1.00 5.30 H new ATOM 0 HG23 VAL A 4 -5.506 -6.504 1.158 1.00 5.30 H new ATOM 54 N GLY A 5 -3.164 -4.906 2.806 1.00 60.22 N ATOM 55 CA GLY A 5 -2.840 -4.424 4.146 1.00 53.44 C ATOM 56 C GLY A 5 -3.505 -3.095 4.434 1.00 1.40 C ATOM 57 O GLY A 5 -4.698 -3.096 4.692 1.00 72.52 O ATOM 0 H GLY A 5 -4.045 -4.559 2.427 1.00 60.22 H new ATOM 0 HA2 GLY A 5 -3.159 -5.159 4.885 1.00 53.44 H new ATOM 0 HA3 GLY A 5 -1.759 -4.320 4.245 1.00 53.44 H new ATOM 61 N GLN A 6 -2.764 -1.960 4.400 1.00 33.02 N ATOM 62 CA GLN A 6 -3.332 -0.663 4.793 1.00 54.31 C ATOM 63 C GLN A 6 -2.476 0.432 4.173 1.00 31.44 C ATOM 64 O GLN A 6 -1.348 0.093 3.850 1.00 11.24 O ATOM 65 CB GLN A 6 -3.417 -0.645 6.350 1.00 44.30 C ATOM 66 CG GLN A 6 -2.017 -0.653 7.012 1.00 41.52 C ATOM 67 CD GLN A 6 -1.266 0.644 6.828 1.00 61.21 C ATOM 68 OE1 GLN A 6 -1.899 1.687 6.792 1.00 55.10 O ATOM 69 NE2 GLN A 6 0.081 0.622 6.725 1.00 13.40 N ATOM 0 H GLN A 6 -1.787 -1.924 4.108 1.00 33.02 H new ATOM 0 HA GLN A 6 -4.344 -0.491 4.427 1.00 54.31 H new ATOM 0 HB2 GLN A 6 -3.964 0.241 6.672 1.00 44.30 H new ATOM 0 HB3 GLN A 6 -3.983 -1.511 6.691 1.00 44.30 H new ATOM 0 HG2 GLN A 6 -2.127 -0.854 8.078 1.00 41.52 H new ATOM 0 HG3 GLN A 6 -1.428 -1.469 6.593 1.00 41.52 H new ATOM 0 HE21 GLN A 6 0.581 -0.267 6.759 1.00 13.40 H new ATOM 0 HE22 GLN A 6 0.598 1.494 6.614 1.00 13.40 H new ATOM 78 N PRO A 7 -2.889 1.707 3.947 1.00 12.22 N ATOM 79 CA PRO A 7 -2.059 2.612 3.161 1.00 3.32 C ATOM 80 C PRO A 7 -0.655 2.744 3.703 1.00 72.40 C ATOM 81 O PRO A 7 -0.507 2.907 4.903 1.00 24.12 O ATOM 82 CB PRO A 7 -2.856 3.940 3.270 1.00 63.31 C ATOM 83 CG PRO A 7 -3.780 3.718 4.492 1.00 63.21 C ATOM 84 CD PRO A 7 -4.175 2.227 4.379 1.00 63.25 C ATOM 0 HA PRO A 7 -1.897 2.272 2.138 1.00 3.32 H new ATOM 0 HB2 PRO A 7 -2.194 4.793 3.419 1.00 63.31 H new ATOM 0 HB3 PRO A 7 -3.430 4.137 2.365 1.00 63.31 H new ATOM 0 HG2 PRO A 7 -3.264 3.927 5.429 1.00 63.21 H new ATOM 0 HG3 PRO A 7 -4.654 4.369 4.458 1.00 63.21 H new ATOM 0 HD2 PRO A 7 -4.508 1.803 5.326 1.00 63.25 H new ATOM 0 HD3 PRO A 7 -4.970 2.052 3.654 1.00 63.25 H new ATOM 92 N GLU A 8 0.387 2.681 2.839 1.00 54.12 N ATOM 93 CA GLU A 8 1.758 2.783 3.333 1.00 3.10 C ATOM 94 C GLU A 8 2.006 4.217 3.743 1.00 35.21 C ATOM 95 O GLU A 8 2.299 4.448 4.906 1.00 45.05 O ATOM 96 CB GLU A 8 2.800 2.286 2.287 1.00 45.12 C ATOM 97 CG GLU A 8 2.683 0.750 2.086 1.00 64.32 C ATOM 98 CD GLU A 8 3.514 0.195 0.949 1.00 70.44 C ATOM 99 OE1 GLU A 8 4.323 0.916 0.390 1.00 12.45 O ATOM 0 H GLU A 8 0.298 2.564 1.830 1.00 54.12 H new ATOM 0 HA GLU A 8 1.881 2.129 4.196 1.00 3.10 H new ATOM 0 HB2 GLU A 8 2.641 2.796 1.337 1.00 45.12 H new ATOM 0 HB3 GLU A 8 3.807 2.539 2.620 1.00 45.12 H new ATOM 0 HG2 GLU A 8 2.978 0.253 3.010 1.00 64.32 H new ATOM 0 HG3 GLU A 8 1.637 0.499 1.909 1.00 64.32 H new ATOM 106 N ALA A 9 1.886 5.196 2.815 1.00 73.55 N ATOM 107 CA ALA A 9 2.097 6.596 3.189 1.00 20.41 C ATOM 108 C ALA A 9 0.817 7.160 3.764 1.00 62.11 C ATOM 109 O ALA A 9 0.825 7.558 4.918 1.00 14.34 O ATOM 110 CB ALA A 9 2.589 7.446 1.985 1.00 61.11 C ATOM 0 H ALA A 9 1.651 5.041 1.835 1.00 73.55 H new ATOM 0 HA ALA A 9 2.881 6.638 3.945 1.00 20.41 H new ATOM 0 HB1 ALA A 9 2.734 8.478 2.303 1.00 61.11 H new ATOM 0 HB2 ALA A 9 3.533 7.044 1.617 1.00 61.11 H new ATOM 0 HB3 ALA A 9 1.846 7.413 1.188 1.00 61.11 H new ATOM 116 N VAL A 10 -0.283 7.192 2.975 1.00 10.34 N ATOM 117 CA VAL A 10 -1.545 7.779 3.439 1.00 23.44 C ATOM 118 C VAL A 10 -2.625 7.563 2.394 1.00 5.51 C ATOM 119 O VAL A 10 -3.676 7.043 2.735 1.00 21.33 O ATOM 120 CB VAL A 10 -1.447 9.280 3.865 1.00 32.32 C ATOM 121 CG1 VAL A 10 -0.790 10.193 2.793 1.00 34.12 C ATOM 122 CG2 VAL A 10 -2.838 9.842 4.272 1.00 44.04 C ATOM 0 H VAL A 10 -0.314 6.820 2.026 1.00 10.34 H new ATOM 0 HA VAL A 10 -1.810 7.255 4.357 1.00 23.44 H new ATOM 0 HB VAL A 10 -0.786 9.294 4.731 1.00 32.32 H new ATOM 0 HG11 VAL A 10 -0.757 11.219 3.160 1.00 34.12 H new ATOM 0 HG12 VAL A 10 0.224 9.847 2.592 1.00 34.12 H new ATOM 0 HG13 VAL A 10 -1.375 10.155 1.874 1.00 34.12 H new ATOM 0 HG21 VAL A 10 -2.737 10.888 4.563 1.00 44.04 H new ATOM 0 HG22 VAL A 10 -3.523 9.765 3.428 1.00 44.04 H new ATOM 0 HG23 VAL A 10 -3.231 9.268 5.111 1.00 44.04 H new ATOM 132 N ASN A 11 -2.387 7.928 1.110 1.00 22.51 N ATOM 133 CA ASN A 11 -3.342 7.580 0.059 1.00 53.51 C ATOM 134 C ASN A 11 -3.131 6.104 -0.186 1.00 1.53 C ATOM 135 O ASN A 11 -1.982 5.709 -0.070 1.00 11.35 O ATOM 136 CB ASN A 11 -3.058 8.419 -1.220 1.00 34.31 C ATOM 137 CG ASN A 11 -4.037 8.169 -2.342 1.00 0.01 C ATOM 138 OD1 ASN A 11 -4.891 9.009 -2.578 1.00 43.34 O ATOM 139 ND2 ASN A 11 -3.950 7.025 -3.055 1.00 43.21 N ATOM 0 H ASN A 11 -1.567 8.446 0.796 1.00 22.51 H new ATOM 0 HA ASN A 11 -4.374 7.791 0.340 1.00 53.51 H new ATOM 0 HB2 ASN A 11 -3.079 9.478 -0.961 1.00 34.31 H new ATOM 0 HB3 ASN A 11 -2.051 8.197 -1.573 1.00 34.31 H new ATOM 0 HD21 ASN A 11 -4.608 6.845 -3.813 1.00 43.21 H new ATOM 0 HD22 ASN A 11 -3.226 6.341 -2.835 1.00 43.21 H new ATOM 146 N PRO A 12 -4.131 5.243 -0.505 1.00 20.40 N ATOM 147 CA PRO A 12 -3.834 3.828 -0.711 1.00 62.22 C ATOM 148 C PRO A 12 -3.079 3.587 -1.999 1.00 21.22 C ATOM 149 O PRO A 12 -3.648 3.061 -2.943 1.00 62.41 O ATOM 150 CB PRO A 12 -5.273 3.251 -0.694 1.00 62.24 C ATOM 151 CG PRO A 12 -6.126 4.405 -1.271 1.00 54.02 C ATOM 152 CD PRO A 12 -5.526 5.653 -0.586 1.00 3.12 C ATOM 0 HA PRO A 12 -3.171 3.369 0.023 1.00 62.22 H new ATOM 0 HB2 PRO A 12 -5.352 2.350 -1.302 1.00 62.24 H new ATOM 0 HB3 PRO A 12 -5.587 2.984 0.315 1.00 62.24 H new ATOM 0 HG2 PRO A 12 -6.047 4.462 -2.357 1.00 54.02 H new ATOM 0 HG3 PRO A 12 -7.183 4.283 -1.035 1.00 54.02 H new ATOM 0 HD2 PRO A 12 -5.662 6.559 -1.176 1.00 3.12 H new ATOM 0 HD3 PRO A 12 -5.963 5.843 0.394 1.00 3.12 H new ATOM 160 N LEU A 13 -1.777 3.960 -2.041 1.00 33.41 N ATOM 161 CA LEU A 13 -0.928 3.597 -3.173 1.00 41.40 C ATOM 162 C LEU A 13 -0.410 2.202 -2.895 1.00 13.23 C ATOM 163 O LEU A 13 -0.605 1.328 -3.726 1.00 73.14 O ATOM 164 CB LEU A 13 0.271 4.571 -3.371 1.00 35.53 C ATOM 165 CG LEU A 13 -0.138 6.061 -3.571 1.00 53.31 C ATOM 166 CD1 LEU A 13 1.129 6.963 -3.568 1.00 60.24 C ATOM 167 CD2 LEU A 13 -0.936 6.290 -4.886 1.00 30.45 C ATOM 0 H LEU A 13 -1.310 4.501 -1.313 1.00 33.41 H new ATOM 0 HA LEU A 13 -1.514 3.650 -4.091 1.00 41.40 H new ATOM 0 HB2 LEU A 13 0.928 4.500 -2.504 1.00 35.53 H new ATOM 0 HB3 LEU A 13 0.849 4.246 -4.236 1.00 35.53 H new ATOM 0 HG LEU A 13 -0.793 6.327 -2.741 1.00 53.31 H new ATOM 0 HD11 LEU A 13 0.835 8.003 -3.708 1.00 60.24 H new ATOM 0 HD12 LEU A 13 1.648 6.858 -2.615 1.00 60.24 H new ATOM 0 HD13 LEU A 13 1.793 6.661 -4.378 1.00 60.24 H new ATOM 0 HD21 LEU A 13 -1.196 7.345 -4.975 1.00 30.45 H new ATOM 0 HD22 LEU A 13 -0.325 5.993 -5.739 1.00 30.45 H new ATOM 0 HD23 LEU A 13 -1.847 5.692 -4.867 1.00 30.45 H new ATOM 179 N GLY A 14 0.249 1.985 -1.729 1.00 73.25 N ATOM 180 CA GLY A 14 0.789 0.672 -1.392 1.00 11.45 C ATOM 181 C GLY A 14 -0.001 0.089 -0.246 1.00 15.54 C ATOM 182 O GLY A 14 -0.635 0.851 0.467 1.00 52.41 O ATOM 0 H GLY A 14 0.411 2.703 -1.023 1.00 73.25 H new ATOM 0 HA2 GLY A 14 0.738 0.012 -2.258 1.00 11.45 H new ATOM 0 HA3 GLY A 14 1.841 0.758 -1.118 1.00 11.45 H new ATOM 186 N ARG A 15 0.039 -1.253 -0.064 1.00 43.35 N ATOM 187 CA ARG A 15 -0.727 -1.914 0.990 1.00 34.22 C ATOM 188 C ARG A 15 0.139 -2.864 1.810 1.00 1.33 C ATOM 189 O ARG A 15 0.250 -4.016 1.422 1.00 65.32 O ATOM 190 CB ARG A 15 -1.921 -2.681 0.346 1.00 25.11 C ATOM 191 CG ARG A 15 -2.872 -1.799 -0.519 1.00 60.31 C ATOM 192 CD ARG A 15 -2.453 -1.687 -2.014 1.00 44.32 C ATOM 193 NE ARG A 15 -2.520 -2.984 -2.700 1.00 14.20 N ATOM 194 CZ ARG A 15 -3.623 -3.505 -3.203 1.00 60.22 C ATOM 195 NH1 ARG A 15 -4.807 -2.942 -3.106 1.00 31.24 N ATOM 196 NH2 ARG A 15 -3.541 -4.653 -3.838 1.00 52.44 N ATOM 0 H ARG A 15 0.595 -1.887 -0.638 1.00 43.35 H new ATOM 0 HA ARG A 15 -1.101 -1.153 1.675 1.00 34.22 H new ATOM 0 HB2 ARG A 15 -1.526 -3.484 -0.277 1.00 25.11 H new ATOM 0 HB3 ARG A 15 -2.504 -3.150 1.139 1.00 25.11 H new ATOM 0 HG2 ARG A 15 -3.880 -2.211 -0.465 1.00 60.31 H new ATOM 0 HG3 ARG A 15 -2.913 -0.798 -0.089 1.00 60.31 H new ATOM 0 HD2 ARG A 15 -3.103 -0.974 -2.521 1.00 44.32 H new ATOM 0 HD3 ARG A 15 -1.438 -1.294 -2.078 1.00 44.32 H new ATOM 0 HE ARG A 15 -1.656 -3.518 -2.794 1.00 14.20 H new ATOM 0 HH11 ARG A 15 -4.910 -2.051 -2.620 1.00 31.24 H new ATOM 0 HH12 ARG A 15 -5.623 -3.396 -3.517 1.00 31.24 H new ATOM 0 HH21 ARG A 15 -2.639 -5.120 -3.933 1.00 52.44 H new ATOM 0 HH22 ARG A 15 -4.379 -5.077 -4.236 1.00 52.44 H new ATOM 210 N GLU A 16 0.744 -2.420 2.945 1.00 22.12 N ATOM 211 CA GLU A 16 1.446 -3.331 3.863 1.00 24.24 C ATOM 212 C GLU A 16 0.926 -3.093 5.262 1.00 35.14 C ATOM 213 O GLU A 16 0.720 -1.934 5.583 1.00 43.12 O ATOM 214 CB GLU A 16 2.973 -3.046 3.991 1.00 14.12 C ATOM 215 CG GLU A 16 3.830 -3.756 2.917 1.00 45.40 C ATOM 216 CD GLU A 16 5.229 -3.193 2.883 1.00 70.01 C ATOM 217 OE1 GLU A 16 5.857 -3.095 3.972 1.00 74.33 O ATOM 218 OE2 GLU A 16 5.713 -2.843 1.773 1.00 41.15 O ATOM 0 H GLU A 16 0.755 -1.442 3.236 1.00 22.12 H new ATOM 0 HA GLU A 16 1.281 -4.331 3.463 1.00 24.24 H new ATOM 0 HB2 GLU A 16 3.140 -1.971 3.924 1.00 14.12 H new ATOM 0 HB3 GLU A 16 3.311 -3.360 4.979 1.00 14.12 H new ATOM 0 HG2 GLU A 16 3.869 -4.825 3.126 1.00 45.40 H new ATOM 0 HG3 GLU A 16 3.363 -3.640 1.939 1.00 45.40 H new ATOM 225 N ILE A 17 0.770 -4.143 6.107 1.00 33.13 N ATOM 226 CA ILE A 17 0.549 -3.914 7.535 1.00 12.23 C ATOM 227 C ILE A 17 1.908 -3.642 8.139 1.00 12.14 C ATOM 228 O ILE A 17 2.858 -4.284 7.718 1.00 30.11 O ATOM 229 CB ILE A 17 -0.222 -5.036 8.299 1.00 62.23 C ATOM 230 CG1 ILE A 17 0.503 -6.419 8.256 1.00 72.43 C ATOM 231 CG2 ILE A 17 -1.673 -5.131 7.748 1.00 51.14 C ATOM 232 CD1 ILE A 17 -0.094 -7.465 9.237 1.00 70.43 C ATOM 0 H ILE A 17 0.794 -5.123 5.825 1.00 33.13 H new ATOM 0 HA ILE A 17 -0.129 -3.067 7.641 1.00 12.23 H new ATOM 0 HB ILE A 17 -0.252 -4.760 9.353 1.00 62.23 H new ATOM 0 HG12 ILE A 17 0.453 -6.815 7.242 1.00 72.43 H new ATOM 0 HG13 ILE A 17 1.558 -6.274 8.490 1.00 72.43 H new ATOM 0 HG21 ILE A 17 -2.214 -5.914 8.280 1.00 51.14 H new ATOM 0 HG22 ILE A 17 -2.180 -4.177 7.893 1.00 51.14 H new ATOM 0 HG23 ILE A 17 -1.644 -5.369 6.685 1.00 51.14 H new ATOM 0 HD11 ILE A 17 0.459 -8.400 9.152 1.00 70.43 H new ATOM 0 HD12 ILE A 17 -0.019 -7.090 10.258 1.00 70.43 H new ATOM 0 HD13 ILE A 17 -1.141 -7.639 8.990 1.00 70.43 H new ATOM 244 N GLN A 18 2.031 -2.689 9.095 1.00 14.22 N ATOM 245 CA GLN A 18 3.344 -2.331 9.633 1.00 72.41 C ATOM 246 C GLN A 18 3.189 -1.894 11.073 1.00 33.00 C ATOM 247 O GLN A 18 2.072 -1.609 11.475 1.00 25.31 O ATOM 248 CB GLN A 18 3.968 -1.177 8.797 1.00 70.11 C ATOM 249 CG GLN A 18 4.178 -1.572 7.310 1.00 31.33 C ATOM 250 CD GLN A 18 4.869 -0.478 6.532 1.00 33.10 C ATOM 251 OE1 GLN A 18 6.064 -0.580 6.303 1.00 61.04 O ATOM 252 NE2 GLN A 18 4.144 0.582 6.112 1.00 14.23 N ATOM 0 H GLN A 18 1.249 -2.171 9.495 1.00 14.22 H new ATOM 0 HA GLN A 18 4.004 -3.197 9.581 1.00 72.41 H new ATOM 0 HB2 GLN A 18 3.320 -0.302 8.850 1.00 70.11 H new ATOM 0 HB3 GLN A 18 4.925 -0.892 9.233 1.00 70.11 H new ATOM 0 HG2 GLN A 18 4.770 -2.486 7.257 1.00 31.33 H new ATOM 0 HG3 GLN A 18 3.213 -1.790 6.852 1.00 31.33 H new ATOM 0 HE21 GLN A 18 3.147 0.633 6.322 1.00 14.23 H new ATOM 0 HE22 GLN A 18 4.594 1.331 5.585 1.00 14.23 H new