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=-1.9!) USER MOD Single : A 11 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.91) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.426 -1.050 0.611 1.00 23.24 N ATOM 2 CA GLY A 1 4.153 -1.625 -0.524 1.00 22.44 C ATOM 3 C GLY A 1 4.086 -3.138 -0.650 1.00 31.24 C ATOM 4 O GLY A 1 5.125 -3.762 -0.801 1.00 52.32 O ATOM 0 H2 GLY A 1 3.535 -0.016 0.605 1.00 23.24 H new ATOM 0 HA2 GLY A 1 3.764 -1.185 -1.442 1.00 22.44 H new ATOM 0 HA3 GLY A 1 5.200 -1.331 -0.448 1.00 22.44 H new ATOM 8 N ALA A 2 2.878 -3.747 -0.619 1.00 63.21 N ATOM 9 CA ALA A 2 2.721 -5.187 -0.836 1.00 54.01 C ATOM 10 C ALA A 2 1.304 -5.449 -1.312 1.00 40.44 C ATOM 11 O ALA A 2 0.573 -4.491 -1.510 1.00 13.00 O ATOM 12 CB ALA A 2 3.061 -5.956 0.465 1.00 54.30 C ATOM 0 H ALA A 2 2.002 -3.254 -0.445 1.00 63.21 H new ATOM 0 HA ALA A 2 3.410 -5.544 -1.602 1.00 54.01 H new ATOM 0 HB1 ALA A 2 2.942 -7.026 0.297 1.00 54.30 H new ATOM 0 HB2 ALA A 2 4.091 -5.746 0.753 1.00 54.30 H new ATOM 0 HB3 ALA A 2 2.389 -5.637 1.262 1.00 54.30 H new ATOM 18 N PHE A 3 0.890 -6.718 -1.523 1.00 4.35 N ATOM 19 CA PHE A 3 -0.422 -6.970 -2.119 1.00 21.33 C ATOM 20 C PHE A 3 -1.581 -6.511 -1.260 1.00 70.52 C ATOM 21 O PHE A 3 -2.607 -6.184 -1.836 1.00 44.24 O ATOM 22 CB PHE A 3 -0.607 -8.479 -2.435 1.00 14.35 C ATOM 23 CG PHE A 3 0.565 -8.988 -3.290 1.00 41.31 C ATOM 24 CD1 PHE A 3 0.703 -8.557 -4.614 1.00 73.11 C ATOM 25 CD2 PHE A 3 1.509 -9.875 -2.756 1.00 35.15 C ATOM 26 CE1 PHE A 3 1.807 -8.953 -5.375 1.00 12.14 C ATOM 27 CE2 PHE A 3 2.609 -10.279 -3.518 1.00 25.50 C ATOM 28 CZ PHE A 3 2.765 -9.809 -4.825 1.00 24.15 C ATOM 0 H PHE A 3 1.431 -7.552 -1.295 1.00 4.35 H new ATOM 0 HA PHE A 3 -0.436 -6.380 -3.036 1.00 21.33 H new ATOM 0 HB2 PHE A 3 -0.664 -9.048 -1.507 1.00 14.35 H new ATOM 0 HB3 PHE A 3 -1.547 -8.635 -2.964 1.00 14.35 H new ATOM 0 HD1 PHE A 3 -0.048 -7.915 -5.051 1.00 73.11 H new ATOM 0 HD2 PHE A 3 1.386 -10.249 -1.750 1.00 35.15 H new ATOM 0 HE1 PHE A 3 1.920 -8.597 -6.388 1.00 12.14 H new ATOM 0 HE2 PHE A 3 3.339 -10.955 -3.097 1.00 25.50 H new ATOM 0 HZ PHE A 3 3.624 -10.107 -5.408 1.00 24.15 H new ATOM 38 N VAL A 4 -1.476 -6.492 0.091 1.00 44.31 N ATOM 39 CA VAL A 4 -2.653 -6.184 0.910 1.00 4.35 C ATOM 40 C VAL A 4 -2.253 -5.648 2.269 1.00 21.35 C ATOM 41 O VAL A 4 -1.183 -6.008 2.732 1.00 64.44 O ATOM 42 CB VAL A 4 -3.533 -7.465 1.032 1.00 61.32 C ATOM 43 CG1 VAL A 4 -2.748 -8.641 1.679 1.00 73.01 C ATOM 44 CG2 VAL A 4 -4.849 -7.204 1.816 1.00 52.52 C ATOM 0 H VAL A 4 -0.620 -6.680 0.612 1.00 44.31 H new ATOM 0 HA VAL A 4 -3.235 -5.399 0.427 1.00 4.35 H new ATOM 0 HB VAL A 4 -3.802 -7.747 0.014 1.00 61.32 H new ATOM 0 HG11 VAL A 4 -3.394 -9.516 1.747 1.00 73.01 H new ATOM 0 HG12 VAL A 4 -1.879 -8.879 1.066 1.00 73.01 H new ATOM 0 HG13 VAL A 4 -2.420 -8.354 2.678 1.00 73.01 H new ATOM 0 HG21 VAL A 4 -5.427 -8.126 1.874 1.00 52.52 H new ATOM 0 HG22 VAL A 4 -4.611 -6.861 2.823 1.00 52.52 H new ATOM 0 HG23 VAL A 4 -5.434 -6.441 1.302 1.00 52.52 H new ATOM 54 N GLY A 5 -3.090 -4.797 2.916 1.00 61.12 N ATOM 55 CA GLY A 5 -2.765 -4.298 4.250 1.00 12.13 C ATOM 56 C GLY A 5 -3.396 -2.946 4.508 1.00 72.01 C ATOM 57 O GLY A 5 -4.602 -2.912 4.695 1.00 54.54 O ATOM 0 H GLY A 5 -3.973 -4.456 2.535 1.00 61.12 H new ATOM 0 HA2 GLY A 5 -3.110 -5.010 5.000 1.00 12.13 H new ATOM 0 HA3 GLY A 5 -1.683 -4.222 4.357 1.00 12.13 H new ATOM 61 N GLN A 6 -2.621 -1.832 4.523 1.00 60.45 N ATOM 62 CA GLN A 6 -3.185 -0.517 4.850 1.00 53.44 C ATOM 63 C GLN A 6 -2.348 0.547 4.160 1.00 12.33 C ATOM 64 O GLN A 6 -1.237 0.186 3.804 1.00 54.22 O ATOM 65 CB GLN A 6 -3.275 -0.418 6.404 1.00 45.44 C ATOM 66 CG GLN A 6 -1.903 -0.444 7.129 1.00 62.55 C ATOM 67 CD GLN A 6 -1.002 0.706 6.746 1.00 53.15 C ATOM 68 OE1 GLN A 6 0.048 0.476 6.164 1.00 75.54 O ATOM 69 NE2 GLN A 6 -1.384 1.962 7.063 1.00 54.42 N ATOM 0 H GLN A 6 -1.622 -1.826 4.315 1.00 60.45 H new ATOM 0 HA GLN A 6 -4.199 -0.364 4.481 1.00 53.44 H new ATOM 0 HB2 GLN A 6 -3.794 0.504 6.668 1.00 45.44 H new ATOM 0 HB3 GLN A 6 -3.883 -1.243 6.774 1.00 45.44 H new ATOM 0 HG2 GLN A 6 -2.069 -0.423 8.206 1.00 62.55 H new ATOM 0 HG3 GLN A 6 -1.398 -1.383 6.902 1.00 62.55 H new ATOM 0 HE21 GLN A 6 -2.267 2.119 7.549 1.00 54.42 H new ATOM 0 HE22 GLN A 6 -0.790 2.753 6.816 1.00 54.42 H new ATOM 78 N PRO A 7 -2.763 1.817 3.902 1.00 13.30 N ATOM 79 CA PRO A 7 -1.926 2.706 3.105 1.00 31.23 C ATOM 80 C PRO A 7 -0.532 2.845 3.670 1.00 73.12 C ATOM 81 O PRO A 7 -0.411 3.109 4.855 1.00 21.11 O ATOM 82 CB PRO A 7 -2.714 4.039 3.199 1.00 50.04 C ATOM 83 CG PRO A 7 -3.652 3.835 4.413 1.00 74.12 C ATOM 84 CD PRO A 7 -4.056 2.347 4.306 1.00 64.35 C ATOM 0 HA PRO A 7 -1.761 2.352 2.087 1.00 31.23 H new ATOM 0 HB2 PRO A 7 -2.046 4.888 3.349 1.00 50.04 H new ATOM 0 HB3 PRO A 7 -3.278 4.234 2.287 1.00 50.04 H new ATOM 0 HG2 PRO A 7 -3.144 4.047 5.354 1.00 74.12 H new ATOM 0 HG3 PRO A 7 -4.521 4.492 4.365 1.00 74.12 H new ATOM 0 HD2 PRO A 7 -4.410 1.933 5.250 1.00 64.35 H new ATOM 0 HD3 PRO A 7 -4.838 2.170 3.568 1.00 64.35 H new ATOM 92 N GLU A 8 0.529 2.675 2.846 1.00 13.43 N ATOM 93 CA GLU A 8 1.888 2.800 3.370 1.00 41.42 C ATOM 94 C GLU A 8 2.119 4.250 3.731 1.00 1.42 C ATOM 95 O GLU A 8 2.434 4.521 4.880 1.00 51.03 O ATOM 96 CB GLU A 8 2.959 2.286 2.364 1.00 41.45 C ATOM 97 CG GLU A 8 2.875 0.744 2.201 1.00 14.21 C ATOM 98 CD GLU A 8 3.712 0.195 1.065 1.00 53.04 C ATOM 99 OE1 GLU A 8 4.603 0.885 0.594 1.00 14.54 O ATOM 0 H GLU A 8 0.465 2.459 1.851 1.00 13.43 H new ATOM 0 HA GLU A 8 1.991 2.172 4.255 1.00 41.42 H new ATOM 0 HB2 GLU A 8 2.814 2.766 1.396 1.00 41.45 H new ATOM 0 HB3 GLU A 8 3.954 2.565 2.712 1.00 41.45 H new ATOM 0 HG2 GLU A 8 3.192 0.273 3.132 1.00 14.21 H new ATOM 0 HG3 GLU A 8 1.834 0.463 2.040 1.00 14.21 H new ATOM 106 N ALA A 9 1.961 5.195 2.774 1.00 51.42 N ATOM 107 CA ALA A 9 2.166 6.608 3.092 1.00 3.32 C ATOM 108 C ALA A 9 0.898 7.183 3.686 1.00 23.20 C ATOM 109 O ALA A 9 0.938 7.624 4.824 1.00 72.01 O ATOM 110 CB ALA A 9 2.609 7.417 1.843 1.00 42.34 C ATOM 0 H ALA A 9 1.700 5.003 1.807 1.00 51.42 H new ATOM 0 HA ALA A 9 2.971 6.684 3.823 1.00 3.32 H new ATOM 0 HB1 ALA A 9 2.751 8.462 2.118 1.00 42.34 H new ATOM 0 HB2 ALA A 9 3.546 7.012 1.460 1.00 42.34 H new ATOM 0 HB3 ALA A 9 1.841 7.346 1.072 1.00 42.34 H new ATOM 116 N VAL A 10 -0.226 7.180 2.930 1.00 51.01 N ATOM 117 CA VAL A 10 -1.477 7.787 3.405 1.00 43.11 C ATOM 118 C VAL A 10 -2.583 7.540 2.395 1.00 51.13 C ATOM 119 O VAL A 10 -3.634 7.055 2.787 1.00 44.32 O ATOM 120 CB VAL A 10 -1.364 9.301 3.773 1.00 1.31 C ATOM 121 CG1 VAL A 10 -0.749 10.175 2.645 1.00 25.50 C ATOM 122 CG2 VAL A 10 -2.741 9.879 4.208 1.00 24.34 C ATOM 0 H VAL A 10 -0.285 6.767 1.999 1.00 51.01 H new ATOM 0 HA VAL A 10 -1.721 7.295 4.347 1.00 43.11 H new ATOM 0 HB VAL A 10 -0.671 9.344 4.614 1.00 1.31 H new ATOM 0 HG11 VAL A 10 -0.703 11.213 2.973 1.00 25.50 H new ATOM 0 HG12 VAL A 10 0.257 9.821 2.418 1.00 25.50 H new ATOM 0 HG13 VAL A 10 -1.369 10.105 1.751 1.00 25.50 H new ATOM 0 HG21 VAL A 10 -2.630 10.934 4.458 1.00 24.34 H new ATOM 0 HG22 VAL A 10 -3.455 9.773 3.391 1.00 24.34 H new ATOM 0 HG23 VAL A 10 -3.104 9.336 5.080 1.00 24.34 H new ATOM 132 N ASN A 11 -2.371 7.843 1.092 1.00 74.11 N ATOM 133 CA ASN A 11 -3.355 7.472 0.076 1.00 61.45 C ATOM 134 C ASN A 11 -3.129 5.997 -0.175 1.00 74.01 C ATOM 135 O ASN A 11 -1.972 5.618 -0.092 1.00 20.21 O ATOM 136 CB ASN A 11 -3.128 8.316 -1.211 1.00 0.24 C ATOM 137 CG ASN A 11 -4.148 8.065 -2.297 1.00 32.43 C ATOM 138 OD1 ASN A 11 -5.012 8.904 -2.500 1.00 1.40 O ATOM 139 ND2 ASN A 11 -4.082 6.922 -3.014 1.00 4.32 N ATOM 0 H ASN A 11 -1.548 8.330 0.737 1.00 74.11 H new ATOM 0 HA ASN A 11 -4.381 7.661 0.392 1.00 61.45 H new ATOM 0 HB2 ASN A 11 -3.145 9.374 -0.948 1.00 0.24 H new ATOM 0 HB3 ASN A 11 -2.134 8.101 -1.603 1.00 0.24 H new ATOM 0 HD21 ASN A 11 -4.766 6.741 -3.749 1.00 4.32 H new ATOM 0 HD22 ASN A 11 -3.348 6.240 -2.821 1.00 4.32 H new ATOM 146 N PRO A 12 -4.125 5.119 -0.467 1.00 22.41 N ATOM 147 CA PRO A 12 -3.816 3.708 -0.684 1.00 31.24 C ATOM 148 C PRO A 12 -3.071 3.480 -1.980 1.00 3.12 C ATOM 149 O PRO A 12 -3.654 2.981 -2.929 1.00 22.51 O ATOM 150 CB PRO A 12 -5.248 3.114 -0.651 1.00 24.30 C ATOM 151 CG PRO A 12 -6.125 4.264 -1.197 1.00 61.20 C ATOM 152 CD PRO A 12 -5.528 5.511 -0.506 1.00 14.03 C ATOM 0 HA PRO A 12 -3.140 3.253 0.040 1.00 31.24 H new ATOM 0 HB2 PRO A 12 -5.327 2.220 -1.270 1.00 24.30 H new ATOM 0 HB3 PRO A 12 -5.542 2.829 0.359 1.00 24.30 H new ATOM 0 HG2 PRO A 12 -6.066 4.337 -2.283 1.00 61.20 H new ATOM 0 HG3 PRO A 12 -7.176 4.126 -0.944 1.00 61.20 H new ATOM 0 HD2 PRO A 12 -5.691 6.425 -1.078 1.00 14.03 H new ATOM 0 HD3 PRO A 12 -5.944 5.678 0.488 1.00 14.03 H new ATOM 160 N LEU A 13 -1.760 3.821 -2.013 1.00 53.33 N ATOM 161 CA LEU A 13 -0.913 3.467 -3.150 1.00 53.41 C ATOM 162 C LEU A 13 -0.329 2.102 -2.852 1.00 64.41 C ATOM 163 O LEU A 13 -0.524 1.197 -3.648 1.00 52.24 O ATOM 164 CB LEU A 13 0.225 4.502 -3.395 1.00 33.24 C ATOM 165 CG LEU A 13 -0.277 5.963 -3.599 1.00 25.31 C ATOM 166 CD1 LEU A 13 0.933 6.939 -3.652 1.00 22.05 C ATOM 167 CD2 LEU A 13 -1.134 6.128 -4.886 1.00 24.01 C ATOM 0 H LEU A 13 -1.283 4.333 -1.271 1.00 53.33 H new ATOM 0 HA LEU A 13 -1.511 3.461 -4.061 1.00 53.41 H new ATOM 0 HB2 LEU A 13 0.910 4.480 -2.548 1.00 33.24 H new ATOM 0 HB3 LEU A 13 0.794 4.199 -4.274 1.00 33.24 H new ATOM 0 HG LEU A 13 -0.916 6.200 -2.748 1.00 25.31 H new ATOM 0 HD11 LEU A 13 0.573 7.958 -3.795 1.00 22.05 H new ATOM 0 HD12 LEU A 13 1.490 6.879 -2.717 1.00 22.05 H new ATOM 0 HD13 LEU A 13 1.585 6.665 -4.481 1.00 22.05 H new ATOM 0 HD21 LEU A 13 -1.457 7.165 -4.978 1.00 24.01 H new ATOM 0 HD22 LEU A 13 -0.539 5.855 -5.757 1.00 24.01 H new ATOM 0 HD23 LEU A 13 -2.008 5.480 -4.827 1.00 24.01 H new ATOM 179 N GLY A 14 0.383 1.938 -1.709 1.00 50.12 N ATOM 180 CA GLY A 14 0.964 0.647 -1.352 1.00 31.35 C ATOM 181 C GLY A 14 0.173 0.066 -0.205 1.00 32.02 C ATOM 182 O GLY A 14 -0.272 0.844 0.625 1.00 71.14 O ATOM 0 H GLY A 14 0.560 2.682 -1.035 1.00 50.12 H new ATOM 0 HA2 GLY A 14 0.942 -0.028 -2.208 1.00 31.35 H new ATOM 0 HA3 GLY A 14 2.009 0.768 -1.068 1.00 31.35 H new ATOM 186 N ARG A 15 -0.005 -1.276 -0.144 1.00 23.15 N ATOM 187 CA ARG A 15 -0.766 -1.901 0.934 1.00 74.33 C ATOM 188 C ARG A 15 0.089 -2.902 1.700 1.00 64.02 C ATOM 189 O ARG A 15 0.132 -4.052 1.294 1.00 54.01 O ATOM 190 CB ARG A 15 -2.023 -2.592 0.330 1.00 72.13 C ATOM 191 CG ARG A 15 -2.983 -1.639 -0.446 1.00 40.20 C ATOM 192 CD ARG A 15 -2.600 -1.405 -1.937 1.00 0.33 C ATOM 193 NE ARG A 15 -2.500 -2.672 -2.673 1.00 71.35 N ATOM 194 CZ ARG A 15 -3.528 -3.336 -3.164 1.00 50.43 C ATOM 195 NH1 ARG A 15 -4.779 -2.950 -3.035 1.00 41.22 N ATOM 196 NH2 ARG A 15 -3.299 -4.451 -3.823 1.00 0.23 N ATOM 0 H ARG A 15 0.370 -1.932 -0.829 1.00 23.15 H new ATOM 0 HA ARG A 15 -1.079 -1.135 1.644 1.00 74.33 H new ATOM 0 HB2 ARG A 15 -1.696 -3.384 -0.344 1.00 72.13 H new ATOM 0 HB3 ARG A 15 -2.581 -3.069 1.136 1.00 72.13 H new ATOM 0 HG2 ARG A 15 -3.992 -2.049 -0.404 1.00 40.20 H new ATOM 0 HG3 ARG A 15 -3.008 -0.676 0.064 1.00 40.20 H new ATOM 0 HD2 ARG A 15 -3.347 -0.767 -2.409 1.00 0.33 H new ATOM 0 HD3 ARG A 15 -1.648 -0.876 -1.990 1.00 0.33 H new ATOM 0 HE ARG A 15 -1.570 -3.066 -2.814 1.00 71.35 H new ATOM 0 HH11 ARG A 15 -4.998 -2.091 -2.531 1.00 41.22 H new ATOM 0 HH12 ARG A 15 -5.530 -3.510 -3.439 1.00 41.22 H new ATOM 0 HH21 ARG A 15 -2.343 -4.784 -3.945 1.00 0.23 H new ATOM 0 HH22 ARG A 15 -4.078 -4.982 -4.212 1.00 0.23 H new ATOM 210 N GLU A 16 0.754 -2.495 2.813 1.00 55.31 N ATOM 211 CA GLU A 16 1.432 -3.442 3.714 1.00 23.43 C ATOM 212 C GLU A 16 0.794 -3.325 5.078 1.00 5.12 C ATOM 213 O GLU A 16 0.269 -2.260 5.358 1.00 42.54 O ATOM 214 CB GLU A 16 2.927 -3.087 3.975 1.00 10.43 C ATOM 215 CG GLU A 16 3.893 -3.678 2.923 1.00 4.00 C ATOM 216 CD GLU A 16 5.254 -3.041 3.037 1.00 41.02 C ATOM 217 OE1 GLU A 16 5.872 -3.156 4.131 1.00 70.34 O ATOM 218 OE2 GLU A 16 5.716 -2.420 2.042 1.00 23.42 O ATOM 0 H GLU A 16 0.830 -1.519 3.100 1.00 55.31 H new ATOM 0 HA GLU A 16 1.353 -4.421 3.241 1.00 23.43 H new ATOM 0 HB2 GLU A 16 3.038 -2.003 3.990 1.00 10.43 H new ATOM 0 HB3 GLU A 16 3.211 -3.450 4.963 1.00 10.43 H new ATOM 0 HG2 GLU A 16 3.977 -4.756 3.063 1.00 4.00 H new ATOM 0 HG3 GLU A 16 3.493 -3.517 1.922 1.00 4.00 H new ATOM 225 N ILE A 17 0.877 -4.375 5.933 1.00 71.02 N ATOM 226 CA ILE A 17 0.572 -4.204 7.354 1.00 32.12 C ATOM 227 C ILE A 17 1.889 -3.849 8.003 1.00 54.40 C ATOM 228 O ILE A 17 2.890 -4.413 7.589 1.00 12.44 O ATOM 229 CB ILE A 17 -0.120 -5.421 8.045 1.00 44.22 C ATOM 230 CG1 ILE A 17 0.795 -6.683 8.135 1.00 32.41 C ATOM 231 CG2 ILE A 17 -1.460 -5.721 7.317 1.00 62.30 C ATOM 232 CD1 ILE A 17 0.156 -7.856 8.928 1.00 22.24 C ATOM 0 H ILE A 17 1.146 -5.321 5.662 1.00 71.02 H new ATOM 0 HA ILE A 17 -0.180 -3.423 7.471 1.00 32.12 H new ATOM 0 HB ILE A 17 -0.323 -5.152 9.082 1.00 44.22 H new ATOM 0 HG12 ILE A 17 1.032 -7.023 7.127 1.00 32.41 H new ATOM 0 HG13 ILE A 17 1.737 -6.406 8.608 1.00 32.41 H new ATOM 0 HG21 ILE A 17 -1.951 -6.570 7.793 1.00 62.30 H new ATOM 0 HG22 ILE A 17 -2.109 -4.847 7.375 1.00 62.30 H new ATOM 0 HG23 ILE A 17 -1.261 -5.956 6.271 1.00 62.30 H new ATOM 0 HD11 ILE A 17 0.847 -8.699 8.950 1.00 22.24 H new ATOM 0 HD12 ILE A 17 -0.056 -7.533 9.947 1.00 22.24 H new ATOM 0 HD13 ILE A 17 -0.772 -8.160 8.444 1.00 22.24 H new ATOM 244 N GLN A 18 1.928 -2.915 8.984 1.00 4.03 N ATOM 245 CA GLN A 18 3.208 -2.474 9.542 1.00 3.31 C ATOM 246 C GLN A 18 3.032 -2.123 11.002 1.00 74.43 C ATOM 247 O GLN A 18 1.899 -1.963 11.429 1.00 24.01 O ATOM 248 CB GLN A 18 3.727 -1.239 8.753 1.00 51.01 C ATOM 249 CG GLN A 18 3.909 -1.539 7.240 1.00 4.21 C ATOM 250 CD GLN A 18 4.514 -0.365 6.505 1.00 14.00 C ATOM 251 OE1 GLN A 18 5.688 -0.416 6.173 1.00 61.21 O ATOM 252 NE2 GLN A 18 3.735 0.707 6.238 1.00 10.45 N ATOM 0 H GLN A 18 1.106 -2.469 9.390 1.00 4.03 H new ATOM 0 HA GLN A 18 3.937 -3.280 9.456 1.00 3.31 H new ATOM 0 HB2 GLN A 18 3.027 -0.412 8.875 1.00 51.01 H new ATOM 0 HB3 GLN A 18 4.679 -0.916 9.174 1.00 51.01 H new ATOM 0 HG2 GLN A 18 4.548 -2.414 7.117 1.00 4.21 H new ATOM 0 HG3 GLN A 18 2.943 -1.785 6.799 1.00 4.21 H new ATOM 0 HE21 GLN A 18 2.758 0.713 6.531 1.00 10.45 H new ATOM 0 HE22 GLN A 18 4.124 1.510 5.743 1.00 10.45 H new