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= -2.34! C(o=-2.3!,f=-1.6!) USER MOD Single : A 11 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.95) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.322 -1.045 0.568 1.00 34.32 N ATOM 2 CA GLY A 1 3.992 -1.621 -0.601 1.00 41.32 C ATOM 3 C GLY A 1 3.961 -3.136 -0.749 1.00 42.55 C ATOM 4 O GLY A 1 4.981 -3.696 -1.120 1.00 62.14 O ATOM 0 H2 GLY A 1 3.418 -0.010 0.548 1.00 34.32 H new ATOM 0 HA2 GLY A 1 3.544 -1.186 -1.494 1.00 41.32 H new ATOM 0 HA3 GLY A 1 5.035 -1.306 -0.581 1.00 41.32 H new ATOM 8 N ALA A 2 2.822 -3.830 -0.508 1.00 32.41 N ATOM 9 CA ALA A 2 2.703 -5.262 -0.778 1.00 72.05 C ATOM 10 C ALA A 2 1.300 -5.501 -1.307 1.00 41.23 C ATOM 11 O ALA A 2 0.631 -4.528 -1.615 1.00 42.04 O ATOM 12 CB ALA A 2 3.038 -6.036 0.522 1.00 44.33 C ATOM 0 H ALA A 2 1.976 -3.408 -0.125 1.00 32.41 H new ATOM 0 HA ALA A 2 3.403 -5.622 -1.532 1.00 72.05 H new ATOM 0 HB1 ALA A 2 2.954 -7.107 0.339 1.00 44.33 H new ATOM 0 HB2 ALA A 2 4.055 -5.799 0.834 1.00 44.33 H new ATOM 0 HB3 ALA A 2 2.340 -5.746 1.308 1.00 44.33 H new ATOM 18 N PHE A 3 0.827 -6.759 -1.446 1.00 45.24 N ATOM 19 CA PHE A 3 -0.456 -6.991 -2.109 1.00 44.22 C ATOM 20 C PHE A 3 -1.647 -6.578 -1.273 1.00 20.51 C ATOM 21 O PHE A 3 -2.673 -6.286 -1.866 1.00 13.45 O ATOM 22 CB PHE A 3 -0.600 -8.482 -2.519 1.00 35.02 C ATOM 23 CG PHE A 3 0.658 -8.921 -3.287 1.00 73.13 C ATOM 24 CD1 PHE A 3 0.912 -8.411 -4.566 1.00 13.12 C ATOM 25 CD2 PHE A 3 1.570 -9.818 -2.718 1.00 53.00 C ATOM 26 CE1 PHE A 3 2.100 -8.727 -5.232 1.00 70.25 C ATOM 27 CE2 PHE A 3 2.755 -10.141 -3.385 1.00 1.12 C ATOM 28 CZ PHE A 3 3.028 -9.585 -4.637 1.00 34.30 C ATOM 0 H PHE A 3 1.303 -7.599 -1.117 1.00 45.24 H new ATOM 0 HA PHE A 3 -0.452 -6.359 -2.997 1.00 44.22 H new ATOM 0 HB2 PHE A 3 -0.735 -9.103 -1.634 1.00 35.02 H new ATOM 0 HB3 PHE A 3 -1.485 -8.616 -3.141 1.00 35.02 H new ATOM 0 HD1 PHE A 3 0.185 -7.769 -5.041 1.00 13.12 H new ATOM 0 HD2 PHE A 3 1.356 -10.263 -1.757 1.00 53.00 H new ATOM 0 HE1 PHE A 3 2.300 -8.308 -6.207 1.00 70.25 H new ATOM 0 HE2 PHE A 3 3.461 -10.821 -2.932 1.00 1.12 H new ATOM 0 HZ PHE A 3 3.953 -9.818 -5.143 1.00 34.30 H new ATOM 38 N VAL A 4 -1.564 -6.553 0.079 1.00 41.31 N ATOM 39 CA VAL A 4 -2.753 -6.252 0.882 1.00 63.42 C ATOM 40 C VAL A 4 -2.355 -5.715 2.242 1.00 70.23 C ATOM 41 O VAL A 4 -1.296 -6.097 2.715 1.00 21.21 O ATOM 42 CB VAL A 4 -3.638 -7.530 0.993 1.00 61.10 C ATOM 43 CG1 VAL A 4 -2.851 -8.721 1.610 1.00 62.14 C ATOM 44 CG2 VAL A 4 -4.942 -7.270 1.798 1.00 53.31 C ATOM 0 H VAL A 4 -0.714 -6.732 0.613 1.00 41.31 H new ATOM 0 HA VAL A 4 -3.340 -5.474 0.394 1.00 63.42 H new ATOM 0 HB VAL A 4 -3.922 -7.797 -0.025 1.00 61.10 H new ATOM 0 HG11 VAL A 4 -3.501 -9.594 1.671 1.00 62.14 H new ATOM 0 HG12 VAL A 4 -1.991 -8.953 0.982 1.00 62.14 H new ATOM 0 HG13 VAL A 4 -2.509 -8.452 2.610 1.00 62.14 H new ATOM 0 HG21 VAL A 4 -5.527 -8.188 1.849 1.00 53.31 H new ATOM 0 HG22 VAL A 4 -4.688 -6.945 2.807 1.00 53.31 H new ATOM 0 HG23 VAL A 4 -5.527 -6.495 1.303 1.00 53.31 H new ATOM 54 N GLY A 5 -3.170 -4.834 2.876 1.00 1.42 N ATOM 55 CA GLY A 5 -2.822 -4.314 4.196 1.00 65.43 C ATOM 56 C GLY A 5 -3.445 -2.959 4.453 1.00 31.41 C ATOM 57 O GLY A 5 -4.650 -2.918 4.646 1.00 60.11 O ATOM 0 H GLY A 5 -4.049 -4.484 2.495 1.00 1.42 H new ATOM 0 HA2 GLY A 5 -3.153 -5.016 4.961 1.00 65.43 H new ATOM 0 HA3 GLY A 5 -1.738 -4.237 4.281 1.00 65.43 H new ATOM 61 N GLN A 6 -2.663 -1.850 4.470 1.00 20.45 N ATOM 62 CA GLN A 6 -3.212 -0.539 4.842 1.00 22.32 C ATOM 63 C GLN A 6 -2.388 0.542 4.157 1.00 21.20 C ATOM 64 O GLN A 6 -1.296 0.185 3.746 1.00 35.22 O ATOM 65 CB GLN A 6 -3.256 -0.498 6.401 1.00 2.14 C ATOM 66 CG GLN A 6 -1.857 -0.506 7.068 1.00 64.02 C ATOM 67 CD GLN A 6 -1.013 0.694 6.711 1.00 70.44 C ATOM 68 OE1 GLN A 6 0.025 0.533 6.089 1.00 65.12 O ATOM 69 NE2 GLN A 6 -1.431 1.920 7.097 1.00 41.43 N ATOM 0 H GLN A 6 -1.671 -1.844 4.234 1.00 20.45 H new ATOM 0 HA GLN A 6 -4.232 -0.360 4.502 1.00 22.32 H new ATOM 0 HB2 GLN A 6 -3.793 0.396 6.716 1.00 2.14 H new ATOM 0 HB3 GLN A 6 -3.825 -1.355 6.762 1.00 2.14 H new ATOM 0 HG2 GLN A 6 -1.979 -0.545 8.150 1.00 64.02 H new ATOM 0 HG3 GLN A 6 -1.328 -1.413 6.774 1.00 64.02 H new ATOM 0 HE21 GLN A 6 -2.303 2.021 7.616 1.00 41.43 H new ATOM 0 HE22 GLN A 6 -0.874 2.744 6.869 1.00 41.43 H new ATOM 78 N PRO A 7 -2.794 1.826 3.962 1.00 11.13 N ATOM 79 CA PRO A 7 -1.983 2.725 3.150 1.00 64.24 C ATOM 80 C PRO A 7 -0.577 2.861 3.684 1.00 1.11 C ATOM 81 O PRO A 7 -0.427 3.086 4.874 1.00 75.10 O ATOM 82 CB PRO A 7 -2.777 4.054 3.268 1.00 53.42 C ATOM 83 CG PRO A 7 -3.649 3.852 4.530 1.00 21.35 C ATOM 84 CD PRO A 7 -4.055 2.362 4.449 1.00 44.42 C ATOM 0 HA PRO A 7 -1.841 2.383 2.125 1.00 64.24 H new ATOM 0 HB2 PRO A 7 -2.111 4.910 3.375 1.00 53.42 H new ATOM 0 HB3 PRO A 7 -3.388 4.235 2.384 1.00 53.42 H new ATOM 0 HG2 PRO A 7 -3.092 4.068 5.442 1.00 21.35 H new ATOM 0 HG3 PRO A 7 -4.520 4.507 4.526 1.00 21.35 H new ATOM 0 HD2 PRO A 7 -4.346 1.949 5.415 1.00 44.42 H new ATOM 0 HD3 PRO A 7 -4.884 2.185 3.763 1.00 44.42 H new ATOM 92 N GLU A 8 0.463 2.735 2.826 1.00 45.25 N ATOM 93 CA GLU A 8 1.835 2.845 3.319 1.00 54.40 C ATOM 94 C GLU A 8 2.082 4.287 3.700 1.00 64.11 C ATOM 95 O GLU A 8 2.405 4.537 4.851 1.00 32.23 O ATOM 96 CB GLU A 8 2.876 2.331 2.280 1.00 52.23 C ATOM 97 CG GLU A 8 2.760 0.792 2.100 1.00 32.05 C ATOM 98 CD GLU A 8 3.573 0.230 0.954 1.00 32.54 C ATOM 99 OE1 GLU A 8 4.408 0.936 0.410 1.00 33.10 O ATOM 0 H GLU A 8 0.374 2.563 1.825 1.00 45.25 H new ATOM 0 HA GLU A 8 1.959 2.207 4.194 1.00 54.40 H new ATOM 0 HB2 GLU A 8 2.717 2.827 1.323 1.00 52.23 H new ATOM 0 HB3 GLU A 8 3.883 2.589 2.609 1.00 52.23 H new ATOM 0 HG2 GLU A 8 3.074 0.306 3.024 1.00 32.05 H new ATOM 0 HG3 GLU A 8 1.712 0.535 1.945 1.00 32.05 H new ATOM 106 N ALA A 9 1.927 5.251 2.761 1.00 73.44 N ATOM 107 CA ALA A 9 2.134 6.658 3.106 1.00 72.33 C ATOM 108 C ALA A 9 0.858 7.231 3.684 1.00 51.31 C ATOM 109 O ALA A 9 0.875 7.642 4.833 1.00 32.03 O ATOM 110 CB ALA A 9 2.612 7.487 1.882 1.00 41.22 C ATOM 0 H ALA A 9 1.667 5.078 1.790 1.00 73.44 H new ATOM 0 HA ALA A 9 2.924 6.716 3.855 1.00 72.33 H new ATOM 0 HB1 ALA A 9 2.754 8.526 2.179 1.00 41.22 H new ATOM 0 HB2 ALA A 9 3.555 7.082 1.514 1.00 41.22 H new ATOM 0 HB3 ALA A 9 1.863 7.435 1.092 1.00 41.22 H new ATOM 116 N VAL A 10 -0.248 7.258 2.904 1.00 31.33 N ATOM 117 CA VAL A 10 -1.503 7.859 3.371 1.00 52.43 C ATOM 118 C VAL A 10 -2.598 7.628 2.345 1.00 44.01 C ATOM 119 O VAL A 10 -3.649 7.124 2.711 1.00 55.53 O ATOM 120 CB VAL A 10 -1.392 9.367 3.765 1.00 32.31 C ATOM 121 CG1 VAL A 10 -0.750 10.257 2.664 1.00 63.53 C ATOM 122 CG2 VAL A 10 -2.773 9.944 4.184 1.00 24.12 C ATOM 0 H VAL A 10 -0.290 6.873 1.960 1.00 31.33 H new ATOM 0 HA VAL A 10 -1.760 7.353 4.302 1.00 52.43 H new ATOM 0 HB VAL A 10 -0.716 9.393 4.620 1.00 32.31 H new ATOM 0 HG11 VAL A 10 -0.707 11.290 3.010 1.00 63.53 H new ATOM 0 HG12 VAL A 10 0.259 9.903 2.452 1.00 63.53 H new ATOM 0 HG13 VAL A 10 -1.351 10.203 1.756 1.00 63.53 H new ATOM 0 HG21 VAL A 10 -2.662 10.995 4.452 1.00 24.12 H new ATOM 0 HG22 VAL A 10 -3.472 9.853 3.353 1.00 24.12 H new ATOM 0 HG23 VAL A 10 -3.154 9.389 5.041 1.00 24.12 H new ATOM 132 N ASN A 11 -2.377 7.965 1.051 1.00 21.13 N ATOM 133 CA ASN A 11 -3.350 7.607 0.020 1.00 11.10 C ATOM 134 C ASN A 11 -3.164 6.122 -0.197 1.00 2.54 C ATOM 135 O ASN A 11 -2.020 5.712 -0.079 1.00 21.10 O ATOM 136 CB ASN A 11 -3.073 8.416 -1.279 1.00 25.32 C ATOM 137 CG ASN A 11 -4.067 8.159 -2.387 1.00 21.20 C ATOM 138 OD1 ASN A 11 -4.911 9.008 -2.631 1.00 10.31 O ATOM 139 ND2 ASN A 11 -4.003 7.000 -3.078 1.00 13.33 N ATOM 0 H ASN A 11 -1.556 8.469 0.715 1.00 21.13 H new ATOM 0 HA ASN A 11 -4.375 7.837 0.310 1.00 11.10 H new ATOM 0 HB2 ASN A 11 -3.078 9.480 -1.040 1.00 25.32 H new ATOM 0 HB3 ASN A 11 -2.073 8.174 -1.639 1.00 25.32 H new ATOM 0 HD21 ASN A 11 -4.671 6.815 -3.826 1.00 13.33 H new ATOM 0 HD22 ASN A 11 -3.287 6.310 -2.851 1.00 13.33 H new ATOM 146 N PRO A 12 -4.178 5.271 -0.496 1.00 74.43 N ATOM 147 CA PRO A 12 -3.905 3.849 -0.679 1.00 5.14 C ATOM 148 C PRO A 12 -3.153 3.571 -1.963 1.00 3.24 C ATOM 149 O PRO A 12 -3.731 3.037 -2.896 1.00 64.53 O ATOM 150 CB PRO A 12 -5.353 3.295 -0.652 1.00 32.03 C ATOM 151 CG PRO A 12 -6.188 4.453 -1.244 1.00 72.34 C ATOM 152 CD PRO A 12 -5.568 5.701 -0.575 1.00 61.25 C ATOM 0 HA PRO A 12 -3.249 3.393 0.063 1.00 5.14 H new ATOM 0 HB2 PRO A 12 -5.447 2.386 -1.247 1.00 32.03 H new ATOM 0 HB3 PRO A 12 -5.670 3.047 0.361 1.00 32.03 H new ATOM 0 HG2 PRO A 12 -6.108 4.495 -2.330 1.00 72.34 H new ATOM 0 HG3 PRO A 12 -7.247 4.351 -1.006 1.00 72.34 H new ATOM 0 HD2 PRO A 12 -5.693 6.603 -1.175 1.00 61.25 H new ATOM 0 HD3 PRO A 12 -5.998 5.907 0.405 1.00 61.25 H new ATOM 160 N LEU A 13 -1.845 3.922 -2.010 1.00 31.42 N ATOM 161 CA LEU A 13 -1.000 3.525 -3.135 1.00 60.42 C ATOM 162 C LEU A 13 -0.469 2.144 -2.818 1.00 2.22 C ATOM 163 O LEU A 13 -0.662 1.243 -3.621 1.00 5.31 O ATOM 164 CB LEU A 13 0.195 4.497 -3.370 1.00 30.44 C ATOM 165 CG LEU A 13 -0.218 5.978 -3.613 1.00 32.11 C ATOM 166 CD1 LEU A 13 1.048 6.881 -3.654 1.00 41.35 C ATOM 167 CD2 LEU A 13 -1.033 6.165 -4.925 1.00 51.21 C ATOM 0 H LEU A 13 -1.370 4.469 -1.291 1.00 31.42 H new ATOM 0 HA LEU A 13 -1.595 3.544 -4.048 1.00 60.42 H new ATOM 0 HB2 LEU A 13 0.857 4.455 -2.505 1.00 30.44 H new ATOM 0 HB3 LEU A 13 0.769 4.147 -4.228 1.00 30.44 H new ATOM 0 HG LEU A 13 -0.863 6.269 -2.784 1.00 32.11 H new ATOM 0 HD11 LEU A 13 0.751 7.916 -3.824 1.00 41.35 H new ATOM 0 HD12 LEU A 13 1.578 6.807 -2.705 1.00 41.35 H new ATOM 0 HD13 LEU A 13 1.703 6.553 -4.462 1.00 41.35 H new ATOM 0 HD21 LEU A 13 -1.294 7.216 -5.044 1.00 51.21 H new ATOM 0 HD22 LEU A 13 -0.433 5.842 -5.775 1.00 51.21 H new ATOM 0 HD23 LEU A 13 -1.944 5.568 -4.876 1.00 51.21 H new ATOM 179 N GLY A 14 0.206 1.967 -1.654 1.00 31.11 N ATOM 180 CA GLY A 14 0.789 0.676 -1.301 1.00 44.20 C ATOM 181 C GLY A 14 -0.006 0.054 -0.180 1.00 13.00 C ATOM 182 O GLY A 14 -0.645 0.791 0.555 1.00 52.34 O ATOM 0 H GLY A 14 0.351 2.701 -0.961 1.00 31.11 H new ATOM 0 HA2 GLY A 14 0.791 0.017 -2.169 1.00 44.20 H new ATOM 0 HA3 GLY A 14 1.828 0.805 -0.996 1.00 44.20 H new ATOM 186 N ARG A 15 0.037 -1.293 -0.041 1.00 25.03 N ATOM 187 CA ARG A 15 -0.739 -1.990 0.983 1.00 3.23 C ATOM 188 C ARG A 15 0.127 -2.951 1.787 1.00 25.05 C ATOM 189 O ARG A 15 0.172 -4.118 1.432 1.00 21.21 O ATOM 190 CB ARG A 15 -1.918 -2.738 0.293 1.00 20.22 C ATOM 191 CG ARG A 15 -2.842 -1.837 -0.581 1.00 15.22 C ATOM 192 CD ARG A 15 -2.391 -1.713 -2.066 1.00 60.20 C ATOM 193 NE ARG A 15 -2.439 -3.007 -2.759 1.00 0.14 N ATOM 194 CZ ARG A 15 -3.529 -3.531 -3.285 1.00 32.00 C ATOM 195 NH1 ARG A 15 -4.718 -2.972 -3.212 1.00 70.32 N ATOM 196 NH2 ARG A 15 -3.431 -4.678 -3.920 1.00 5.14 N ATOM 0 H ARG A 15 0.602 -1.906 -0.628 1.00 25.03 H new ATOM 0 HA ARG A 15 -1.133 -1.261 1.691 1.00 3.23 H new ATOM 0 HB2 ARG A 15 -1.510 -3.531 -0.333 1.00 20.22 H new ATOM 0 HB3 ARG A 15 -2.524 -3.219 1.061 1.00 20.22 H new ATOM 0 HG2 ARG A 15 -3.855 -2.239 -0.553 1.00 15.22 H new ATOM 0 HG3 ARG A 15 -2.882 -0.841 -0.140 1.00 15.22 H new ATOM 0 HD2 ARG A 15 -3.033 -1.000 -2.583 1.00 60.20 H new ATOM 0 HD3 ARG A 15 -1.377 -1.316 -2.106 1.00 60.20 H new ATOM 0 HE ARG A 15 -1.571 -3.536 -2.839 1.00 0.14 H new ATOM 0 HH11 ARG A 15 -4.834 -2.082 -2.727 1.00 70.32 H new ATOM 0 HH12 ARG A 15 -5.523 -3.428 -3.640 1.00 70.32 H new ATOM 0 HH21 ARG A 15 -2.526 -5.142 -3.997 1.00 5.14 H new ATOM 0 HH22 ARG A 15 -4.260 -5.103 -4.335 1.00 5.14 H new ATOM 210 N GLU A 16 0.808 -2.497 2.873 1.00 14.34 N ATOM 211 CA GLU A 16 1.532 -3.406 3.779 1.00 42.24 C ATOM 212 C GLU A 16 0.944 -3.261 5.164 1.00 24.34 C ATOM 213 O GLU A 16 0.610 -2.138 5.502 1.00 44.11 O ATOM 214 CB GLU A 16 3.031 -3.027 3.975 1.00 61.21 C ATOM 215 CG GLU A 16 3.971 -3.617 2.897 1.00 62.34 C ATOM 216 CD GLU A 16 5.312 -2.928 2.924 1.00 60.33 C ATOM 217 OE1 GLU A 16 5.970 -2.953 3.999 1.00 22.34 O ATOM 218 OE2 GLU A 16 5.718 -2.355 1.876 1.00 31.34 O ATOM 0 H GLU A 16 0.866 -1.513 3.134 1.00 14.34 H new ATOM 0 HA GLU A 16 1.447 -4.398 3.336 1.00 42.24 H new ATOM 0 HB2 GLU A 16 3.125 -1.941 3.971 1.00 61.21 H new ATOM 0 HB3 GLU A 16 3.358 -3.371 4.956 1.00 61.21 H new ATOM 0 HG2 GLU A 16 4.102 -4.686 3.067 1.00 62.34 H new ATOM 0 HG3 GLU A 16 3.519 -3.504 1.912 1.00 62.34 H new ATOM 225 N ILE A 17 0.866 -4.345 5.977 1.00 44.05 N ATOM 226 CA ILE A 17 0.588 -4.181 7.405 1.00 25.23 C ATOM 227 C ILE A 17 1.920 -3.892 8.062 1.00 43.24 C ATOM 228 O ILE A 17 2.903 -4.479 7.639 1.00 10.53 O ATOM 229 CB ILE A 17 -0.151 -5.363 8.108 1.00 32.32 C ATOM 230 CG1 ILE A 17 0.602 -6.725 7.977 1.00 72.52 C ATOM 231 CG2 ILE A 17 -1.606 -5.465 7.571 1.00 14.43 C ATOM 232 CD1 ILE A 17 0.053 -7.833 8.917 1.00 11.03 C ATOM 0 H ILE A 17 0.989 -5.310 5.670 1.00 44.05 H new ATOM 0 HA ILE A 17 -0.129 -3.367 7.514 1.00 25.23 H new ATOM 0 HB ILE A 17 -0.174 -5.144 9.175 1.00 32.32 H new ATOM 0 HG12 ILE A 17 0.535 -7.070 6.945 1.00 72.52 H new ATOM 0 HG13 ILE A 17 1.659 -6.568 8.193 1.00 72.52 H new ATOM 0 HG21 ILE A 17 -2.119 -6.291 8.064 1.00 14.43 H new ATOM 0 HG22 ILE A 17 -2.136 -4.535 7.776 1.00 14.43 H new ATOM 0 HG23 ILE A 17 -1.585 -5.641 6.495 1.00 14.43 H new ATOM 0 HD11 ILE A 17 0.624 -8.750 8.771 1.00 11.03 H new ATOM 0 HD12 ILE A 17 0.145 -7.509 9.954 1.00 11.03 H new ATOM 0 HD13 ILE A 17 -0.996 -8.018 8.687 1.00 11.03 H new ATOM 244 N GLN A 18 1.984 -2.986 9.068 1.00 43.41 N ATOM 245 CA GLN A 18 3.268 -2.616 9.666 1.00 35.35 C ATOM 246 C GLN A 18 3.059 -2.246 11.117 1.00 74.12 C ATOM 247 O GLN A 18 1.923 -2.015 11.499 1.00 62.41 O ATOM 248 CB GLN A 18 3.888 -1.410 8.904 1.00 60.22 C ATOM 249 CG GLN A 18 4.164 -1.733 7.411 1.00 72.54 C ATOM 250 CD GLN A 18 4.834 -0.579 6.704 1.00 40.21 C ATOM 251 OE1 GLN A 18 6.047 -0.595 6.566 1.00 2.10 O ATOM 252 NE2 GLN A 18 4.071 0.438 6.244 1.00 13.31 N ATOM 0 H GLN A 18 1.174 -2.513 9.468 1.00 43.41 H new ATOM 0 HA GLN A 18 3.950 -3.464 9.598 1.00 35.35 H new ATOM 0 HB2 GLN A 18 3.213 -0.556 8.970 1.00 60.22 H new ATOM 0 HB3 GLN A 18 4.820 -1.118 9.388 1.00 60.22 H new ATOM 0 HG2 GLN A 18 4.796 -2.619 7.341 1.00 72.54 H new ATOM 0 HG3 GLN A 18 3.225 -1.971 6.911 1.00 72.54 H new ATOM 0 HE21 GLN A 18 3.060 0.418 6.377 1.00 13.31 H new ATOM 0 HE22 GLN A 18 4.506 1.225 5.764 1.00 13.31 H new