USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=1 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 :FLIP amide:sc= -1.95! C(o=-2.5!,f=-1.9!) USER MOD Single : A 11 ASN : amide:sc= -1.29 X(o=-1.3,f=-1) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.344 -1.045 0.528 1.00 73.44 N ATOM 2 CA GLY A 1 3.980 -1.610 -0.665 1.00 30.01 C ATOM 3 C GLY A 1 3.967 -3.125 -0.816 1.00 54.44 C ATOM 4 O GLY A 1 4.985 -3.668 -1.215 1.00 13.45 O ATOM 0 H2 GLY A 1 3.424 -0.008 0.506 1.00 73.44 H new ATOM 0 HA2 GLY A 1 3.494 -1.180 -1.541 1.00 30.01 H new ATOM 0 HA3 GLY A 1 5.018 -1.279 -0.682 1.00 30.01 H new ATOM 8 N ALA A 2 2.844 -3.837 -0.550 1.00 32.00 N ATOM 9 CA ALA A 2 2.737 -5.268 -0.834 1.00 41.23 C ATOM 10 C ALA A 2 1.337 -5.503 -1.371 1.00 4.02 C ATOM 11 O ALA A 2 0.725 -4.534 -1.795 1.00 63.23 O ATOM 12 CB ALA A 2 3.091 -6.048 0.458 1.00 32.23 C ATOM 0 H ALA A 2 2.004 -3.431 -0.138 1.00 32.00 H new ATOM 0 HA ALA A 2 3.434 -5.628 -1.591 1.00 41.23 H new ATOM 0 HB1 ALA A 2 3.017 -7.119 0.268 1.00 32.23 H new ATOM 0 HB2 ALA A 2 4.108 -5.803 0.764 1.00 32.23 H new ATOM 0 HB3 ALA A 2 2.397 -5.772 1.252 1.00 32.23 H new ATOM 18 N PHE A 3 0.800 -6.744 -1.398 1.00 4.33 N ATOM 19 CA PHE A 3 -0.477 -6.977 -2.075 1.00 60.03 C ATOM 20 C PHE A 3 -1.675 -6.562 -1.250 1.00 44.41 C ATOM 21 O PHE A 3 -2.687 -6.236 -1.851 1.00 2.42 O ATOM 22 CB PHE A 3 -0.604 -8.472 -2.473 1.00 2.53 C ATOM 23 CG PHE A 3 0.679 -8.904 -3.203 1.00 61.41 C ATOM 24 CD1 PHE A 3 0.958 -8.406 -4.479 1.00 73.13 C ATOM 25 CD2 PHE A 3 1.589 -9.780 -2.597 1.00 32.33 C ATOM 26 CE1 PHE A 3 2.169 -8.713 -5.110 1.00 61.41 C ATOM 27 CE2 PHE A 3 2.795 -10.094 -3.227 1.00 30.54 C ATOM 28 CZ PHE A 3 3.093 -9.548 -4.481 1.00 72.24 C ATOM 0 H PHE A 3 1.221 -7.569 -0.971 1.00 4.33 H new ATOM 0 HA PHE A 3 -0.475 -6.349 -2.966 1.00 60.03 H new ATOM 0 HB2 PHE A 3 -0.758 -9.086 -1.586 1.00 2.53 H new ATOM 0 HB3 PHE A 3 -1.471 -8.618 -3.117 1.00 2.53 H new ATOM 0 HD1 PHE A 3 0.235 -7.781 -4.981 1.00 73.13 H new ATOM 0 HD2 PHE A 3 1.356 -10.215 -1.636 1.00 32.33 H new ATOM 0 HE1 PHE A 3 2.388 -8.303 -6.085 1.00 61.41 H new ATOM 0 HE2 PHE A 3 3.498 -10.758 -2.747 1.00 30.54 H new ATOM 0 HZ PHE A 3 4.035 -9.772 -4.960 1.00 72.24 H new ATOM 38 N VAL A 4 -1.610 -6.574 0.103 1.00 50.40 N ATOM 39 CA VAL A 4 -2.800 -6.271 0.903 1.00 41.45 C ATOM 40 C VAL A 4 -2.397 -5.730 2.258 1.00 55.32 C ATOM 41 O VAL A 4 -1.345 -6.126 2.736 1.00 62.33 O ATOM 42 CB VAL A 4 -3.687 -7.547 1.016 1.00 72.41 C ATOM 43 CG1 VAL A 4 -2.903 -8.742 1.629 1.00 3.44 C ATOM 44 CG2 VAL A 4 -4.985 -7.282 1.829 1.00 43.31 C ATOM 0 H VAL A 4 -0.770 -6.784 0.641 1.00 50.40 H new ATOM 0 HA VAL A 4 -3.390 -5.496 0.414 1.00 41.45 H new ATOM 0 HB VAL A 4 -3.974 -7.813 -0.001 1.00 72.41 H new ATOM 0 HG11 VAL A 4 -3.556 -9.612 1.691 1.00 3.44 H new ATOM 0 HG12 VAL A 4 -2.045 -8.976 0.998 1.00 3.44 H new ATOM 0 HG13 VAL A 4 -2.557 -8.476 2.628 1.00 3.44 H new ATOM 0 HG21 VAL A 4 -5.574 -8.198 1.883 1.00 43.31 H new ATOM 0 HG22 VAL A 4 -4.724 -6.959 2.837 1.00 43.31 H new ATOM 0 HG23 VAL A 4 -5.569 -6.504 1.338 1.00 43.31 H new ATOM 54 N GLY A 5 -3.197 -4.831 2.886 1.00 31.21 N ATOM 55 CA GLY A 5 -2.839 -4.310 4.203 1.00 21.33 C ATOM 56 C GLY A 5 -3.440 -2.944 4.463 1.00 60.24 C ATOM 57 O GLY A 5 -4.637 -2.888 4.699 1.00 61.42 O ATOM 0 H GLY A 5 -4.070 -4.468 2.503 1.00 31.21 H new ATOM 0 HA2 GLY A 5 -3.177 -5.006 4.971 1.00 21.33 H new ATOM 0 HA3 GLY A 5 -1.754 -4.249 4.284 1.00 21.33 H new ATOM 61 N GLN A 6 -2.647 -1.843 4.438 1.00 62.43 N ATOM 62 CA GLN A 6 -3.163 -0.528 4.837 1.00 14.23 C ATOM 63 C GLN A 6 -2.355 0.553 4.134 1.00 13.33 C ATOM 64 O GLN A 6 -1.280 0.194 3.683 1.00 31.32 O ATOM 65 CB GLN A 6 -3.132 -0.495 6.397 1.00 4.21 C ATOM 66 CG GLN A 6 -1.699 -0.506 6.988 1.00 23.14 C ATOM 67 CD GLN A 6 -0.886 0.717 6.631 1.00 41.24 C ATOM 68 OE1 GLN A 6 -1.298 1.925 7.076 1.00 73.12 O flip ATOM 69 NE2 GLN A 6 0.124 0.586 5.957 1.00 1.44 N flip ATOM 0 H GLN A 6 -1.668 -1.847 4.150 1.00 62.43 H new ATOM 0 HA GLN A 6 -4.193 -0.340 4.534 1.00 14.23 H new ATOM 0 HB2 GLN A 6 -3.653 0.398 6.744 1.00 4.21 H new ATOM 0 HB3 GLN A 6 -3.682 -1.354 6.782 1.00 4.21 H new ATOM 0 HG2 GLN A 6 -1.764 -0.585 8.073 1.00 23.14 H new ATOM 0 HG3 GLN A 6 -1.176 -1.395 6.635 1.00 23.14 H new ATOM 0 HE21 GLN A 6 0.407 -0.340 5.637 1.00 1.44 H new ATOM 0 HE22 GLN A 6 0.684 1.403 5.714 1.00 1.44 H new ATOM 78 N PRO A 7 -2.761 1.841 3.967 1.00 51.42 N ATOM 79 CA PRO A 7 -1.967 2.751 3.150 1.00 63.20 C ATOM 80 C PRO A 7 -0.554 2.890 3.666 1.00 50.43 C ATOM 81 O PRO A 7 -0.391 3.161 4.845 1.00 32.33 O ATOM 82 CB PRO A 7 -2.765 4.074 3.295 1.00 23.22 C ATOM 83 CG PRO A 7 -3.603 3.862 4.576 1.00 73.31 C ATOM 84 CD PRO A 7 -4.007 2.372 4.495 1.00 14.13 C ATOM 0 HA PRO A 7 -1.839 2.419 2.120 1.00 63.20 H new ATOM 0 HB2 PRO A 7 -2.101 4.933 3.389 1.00 23.22 H new ATOM 0 HB3 PRO A 7 -3.400 4.255 2.428 1.00 23.22 H new ATOM 0 HG2 PRO A 7 -3.024 4.073 5.475 1.00 73.31 H new ATOM 0 HG3 PRO A 7 -4.476 4.515 4.598 1.00 73.31 H new ATOM 0 HD2 PRO A 7 -4.269 1.951 5.466 1.00 14.13 H new ATOM 0 HD3 PRO A 7 -4.855 2.199 3.833 1.00 14.13 H new ATOM 92 N GLU A 8 0.479 2.715 2.807 1.00 62.40 N ATOM 93 CA GLU A 8 1.855 2.837 3.283 1.00 43.24 C ATOM 94 C GLU A 8 2.098 4.281 3.663 1.00 33.03 C ATOM 95 O GLU A 8 2.443 4.528 4.808 1.00 43.31 O ATOM 96 CB GLU A 8 2.888 2.335 2.231 1.00 42.50 C ATOM 97 CG GLU A 8 2.802 0.791 2.070 1.00 31.53 C ATOM 98 CD GLU A 8 3.592 0.234 0.905 1.00 71.01 C ATOM 99 OE1 GLU A 8 4.400 0.950 0.335 1.00 73.44 O ATOM 0 H GLU A 8 0.381 2.496 1.816 1.00 62.40 H new ATOM 0 HA GLU A 8 1.992 2.199 4.156 1.00 43.24 H new ATOM 0 HB2 GLU A 8 2.701 2.817 1.271 1.00 42.50 H new ATOM 0 HB3 GLU A 8 3.895 2.618 2.539 1.00 42.50 H new ATOM 0 HG2 GLU A 8 3.155 0.323 2.989 1.00 31.53 H new ATOM 0 HG3 GLU A 8 1.756 0.509 1.951 1.00 31.53 H new ATOM 106 N ALA A 9 1.915 5.246 2.731 1.00 52.03 N ATOM 107 CA ALA A 9 2.120 6.654 3.076 1.00 25.23 C ATOM 108 C ALA A 9 0.846 7.225 3.664 1.00 52.14 C ATOM 109 O ALA A 9 0.868 7.626 4.817 1.00 24.55 O ATOM 110 CB ALA A 9 2.590 7.484 1.851 1.00 43.11 C ATOM 0 H ALA A 9 1.634 5.074 1.766 1.00 52.03 H new ATOM 0 HA ALA A 9 2.914 6.713 3.821 1.00 25.23 H new ATOM 0 HB1 ALA A 9 2.731 8.523 2.148 1.00 43.11 H new ATOM 0 HB2 ALA A 9 3.532 7.082 1.479 1.00 43.11 H new ATOM 0 HB3 ALA A 9 1.837 7.430 1.065 1.00 43.11 H new ATOM 116 N VAL A 10 -0.263 7.263 2.888 1.00 63.15 N ATOM 117 CA VAL A 10 -1.513 7.869 3.366 1.00 61.42 C ATOM 118 C VAL A 10 -2.618 7.640 2.351 1.00 32.43 C ATOM 119 O VAL A 10 -3.666 7.138 2.726 1.00 50.10 O ATOM 120 CB VAL A 10 -1.390 9.377 3.757 1.00 31.21 C ATOM 121 CG1 VAL A 10 -0.756 10.263 2.648 1.00 33.22 C ATOM 122 CG2 VAL A 10 -2.765 9.959 4.191 1.00 32.44 C ATOM 0 H VAL A 10 -0.311 6.885 1.942 1.00 63.15 H new ATOM 0 HA VAL A 10 -1.766 7.365 4.299 1.00 61.42 H new ATOM 0 HB VAL A 10 -0.704 9.403 4.603 1.00 31.21 H new ATOM 0 HG11 VAL A 10 -0.704 11.296 2.993 1.00 33.22 H new ATOM 0 HG12 VAL A 10 0.249 9.904 2.425 1.00 33.22 H new ATOM 0 HG13 VAL A 10 -1.368 10.212 1.747 1.00 33.22 H new ATOM 0 HG21 VAL A 10 -2.648 11.009 4.457 1.00 32.44 H new ATOM 0 HG22 VAL A 10 -3.474 9.870 3.368 1.00 32.44 H new ATOM 0 HG23 VAL A 10 -3.139 9.406 5.053 1.00 32.44 H new ATOM 132 N ASN A 11 -2.411 7.978 1.055 1.00 20.33 N ATOM 133 CA ASN A 11 -3.395 7.626 0.033 1.00 22.51 C ATOM 134 C ASN A 11 -3.225 6.138 -0.176 1.00 4.22 C ATOM 135 O ASN A 11 -2.087 5.713 -0.048 1.00 60.25 O ATOM 136 CB ASN A 11 -3.117 8.423 -1.273 1.00 21.51 C ATOM 137 CG ASN A 11 -4.114 8.166 -2.378 1.00 2.15 C ATOM 138 OD1 ASN A 11 -4.954 9.018 -2.624 1.00 0.43 O ATOM 139 ND2 ASN A 11 -4.057 7.003 -3.065 1.00 4.51 N ATOM 0 H ASN A 11 -1.592 8.480 0.711 1.00 20.33 H new ATOM 0 HA ASN A 11 -4.416 7.870 0.328 1.00 22.51 H new ATOM 0 HB2 ASN A 11 -3.114 9.488 -1.042 1.00 21.51 H new ATOM 0 HB3 ASN A 11 -2.119 8.172 -1.633 1.00 21.51 H new ATOM 0 HD21 ASN A 11 -4.727 6.818 -3.812 1.00 4.51 H new ATOM 0 HD22 ASN A 11 -3.344 6.310 -2.837 1.00 4.51 H new ATOM 146 N PRO A 12 -4.247 5.294 -0.476 1.00 73.02 N ATOM 147 CA PRO A 12 -3.987 3.868 -0.654 1.00 13.23 C ATOM 148 C PRO A 12 -3.234 3.580 -1.934 1.00 3.24 C ATOM 149 O PRO A 12 -3.807 3.025 -2.858 1.00 53.22 O ATOM 150 CB PRO A 12 -5.442 3.329 -0.630 1.00 14.45 C ATOM 151 CG PRO A 12 -6.262 4.494 -1.228 1.00 21.04 C ATOM 152 CD PRO A 12 -5.632 5.737 -0.559 1.00 55.25 C ATOM 0 HA PRO A 12 -3.338 3.407 0.091 1.00 13.23 H new ATOM 0 HB2 PRO A 12 -5.544 2.420 -1.222 1.00 14.45 H new ATOM 0 HB3 PRO A 12 -5.765 3.088 0.383 1.00 14.45 H new ATOM 0 HG2 PRO A 12 -6.177 4.533 -2.314 1.00 21.04 H new ATOM 0 HG3 PRO A 12 -7.323 4.403 -0.995 1.00 21.04 H new ATOM 0 HD2 PRO A 12 -5.747 6.639 -1.160 1.00 55.25 H new ATOM 0 HD3 PRO A 12 -6.063 5.949 0.420 1.00 55.25 H new ATOM 160 N LEU A 13 -1.928 3.933 -1.988 1.00 44.43 N ATOM 161 CA LEU A 13 -1.080 3.520 -3.103 1.00 44.40 C ATOM 162 C LEU A 13 -0.541 2.148 -2.761 1.00 11.31 C ATOM 163 O LEU A 13 -0.720 1.234 -3.551 1.00 51.53 O ATOM 164 CB LEU A 13 0.118 4.484 -3.353 1.00 20.21 C ATOM 165 CG LEU A 13 -0.287 5.964 -3.624 1.00 3.03 C ATOM 166 CD1 LEU A 13 0.985 6.856 -3.688 1.00 1.20 C ATOM 167 CD2 LEU A 13 -1.105 6.127 -4.936 1.00 22.23 C ATOM 0 H LEU A 13 -1.456 4.494 -1.279 1.00 44.43 H new ATOM 0 HA LEU A 13 -1.678 3.526 -4.014 1.00 44.40 H new ATOM 0 HB2 LEU A 13 0.778 4.454 -2.486 1.00 20.21 H new ATOM 0 HB3 LEU A 13 0.692 4.116 -4.204 1.00 20.21 H new ATOM 0 HG LEU A 13 -0.927 6.279 -2.799 1.00 3.03 H new ATOM 0 HD11 LEU A 13 0.695 7.890 -3.878 1.00 1.20 H new ATOM 0 HD12 LEU A 13 1.519 6.797 -2.740 1.00 1.20 H new ATOM 0 HD13 LEU A 13 1.634 6.508 -4.492 1.00 1.20 H new ATOM 0 HD21 LEU A 13 -1.361 7.177 -5.077 1.00 22.23 H new ATOM 0 HD22 LEU A 13 -0.509 5.782 -5.781 1.00 22.23 H new ATOM 0 HD23 LEU A 13 -2.019 5.536 -4.871 1.00 22.23 H new ATOM 179 N GLY A 14 0.124 1.996 -1.589 1.00 10.54 N ATOM 180 CA GLY A 14 0.738 0.723 -1.224 1.00 32.42 C ATOM 181 C GLY A 14 -0.061 0.059 -0.129 1.00 74.22 C ATOM 182 O GLY A 14 -0.772 0.754 0.577 1.00 0.11 O ATOM 0 H GLY A 14 0.241 2.737 -0.897 1.00 10.54 H new ATOM 0 HA2 GLY A 14 0.788 0.071 -2.096 1.00 32.42 H new ATOM 0 HA3 GLY A 14 1.762 0.887 -0.890 1.00 32.42 H new ATOM 186 N ARG A 15 0.063 -1.283 0.013 1.00 61.40 N ATOM 187 CA ARG A 15 -0.710 -2.032 1.000 1.00 43.40 C ATOM 188 C ARG A 15 0.172 -2.971 1.814 1.00 14.20 C ATOM 189 O ARG A 15 0.243 -4.139 1.467 1.00 64.53 O ATOM 190 CB ARG A 15 -1.835 -2.816 0.262 1.00 34.10 C ATOM 191 CG ARG A 15 -2.773 -1.940 -0.622 1.00 13.01 C ATOM 192 CD ARG A 15 -2.290 -1.780 -2.093 1.00 72.23 C ATOM 193 NE ARG A 15 -2.328 -3.055 -2.821 1.00 60.44 N ATOM 194 CZ ARG A 15 -3.409 -3.560 -3.383 1.00 22.14 C ATOM 195 NH1 ARG A 15 -4.596 -3.001 -3.316 1.00 32.33 N ATOM 196 NH2 ARG A 15 -3.301 -4.688 -4.051 1.00 51.52 N ATOM 0 H ARG A 15 0.693 -1.856 -0.548 1.00 61.40 H new ATOM 0 HA ARG A 15 -1.154 -1.333 1.709 1.00 43.40 H new ATOM 0 HB2 ARG A 15 -1.374 -3.578 -0.367 1.00 34.10 H new ATOM 0 HB3 ARG A 15 -2.441 -3.338 1.003 1.00 34.10 H new ATOM 0 HG2 ARG A 15 -3.770 -2.381 -0.624 1.00 13.01 H new ATOM 0 HG3 ARG A 15 -2.862 -0.952 -0.170 1.00 13.01 H new ATOM 0 HD2 ARG A 15 -2.918 -1.050 -2.604 1.00 72.23 H new ATOM 0 HD3 ARG A 15 -1.273 -1.387 -2.101 1.00 72.23 H new ATOM 0 HE ARG A 15 -1.460 -3.586 -2.897 1.00 60.44 H new ATOM 0 HH11 ARG A 15 -4.720 -2.126 -2.807 1.00 32.33 H new ATOM 0 HH12 ARG A 15 -5.394 -3.442 -3.773 1.00 32.33 H new ATOM 0 HH21 ARG A 15 -2.396 -5.152 -4.125 1.00 51.52 H new ATOM 0 HH22 ARG A 15 -4.123 -5.099 -4.495 1.00 51.52 H new ATOM 210 N GLU A 16 0.839 -2.501 2.902 1.00 45.54 N ATOM 211 CA GLU A 16 1.597 -3.389 3.800 1.00 5.31 C ATOM 212 C GLU A 16 1.062 -3.233 5.206 1.00 13.30 C ATOM 213 O GLU A 16 0.919 -2.092 5.614 1.00 60.41 O ATOM 214 CB GLU A 16 3.102 -3.003 3.930 1.00 32.32 C ATOM 215 CG GLU A 16 4.004 -3.627 2.839 1.00 4.03 C ATOM 216 CD GLU A 16 5.347 -2.943 2.803 1.00 43.20 C ATOM 217 OE1 GLU A 16 6.028 -2.916 3.864 1.00 12.21 O ATOM 218 OE2 GLU A 16 5.734 -2.424 1.721 1.00 23.01 O ATOM 0 H GLU A 16 0.862 -1.517 3.170 1.00 45.54 H new ATOM 0 HA GLU A 16 1.495 -4.389 3.377 1.00 5.31 H new ATOM 0 HB2 GLU A 16 3.194 -1.918 3.887 1.00 32.32 H new ATOM 0 HB3 GLU A 16 3.464 -3.315 4.910 1.00 32.32 H new ATOM 0 HG2 GLU A 16 4.137 -4.691 3.035 1.00 4.03 H new ATOM 0 HG3 GLU A 16 3.520 -3.540 1.866 1.00 4.03 H new ATOM 225 N ILE A 17 0.818 -4.328 5.970 1.00 53.53 N ATOM 226 CA ILE A 17 0.571 -4.179 7.405 1.00 14.35 C ATOM 227 C ILE A 17 1.909 -3.890 8.052 1.00 1.22 C ATOM 228 O ILE A 17 2.889 -4.482 7.628 1.00 32.04 O ATOM 229 CB ILE A 17 -0.153 -5.367 8.117 1.00 62.14 C ATOM 230 CG1 ILE A 17 0.580 -6.734 7.934 1.00 14.23 C ATOM 231 CG2 ILE A 17 -1.630 -5.448 7.638 1.00 63.32 C ATOM 232 CD1 ILE A 17 0.076 -7.846 8.894 1.00 31.53 C ATOM 0 H ILE A 17 0.790 -5.286 5.622 1.00 53.53 H new ATOM 0 HA ILE A 17 -0.144 -3.365 7.523 1.00 14.35 H new ATOM 0 HB ILE A 17 -0.132 -5.164 9.188 1.00 62.14 H new ATOM 0 HG12 ILE A 17 0.453 -7.070 6.905 1.00 14.23 H new ATOM 0 HG13 ILE A 17 1.649 -6.587 8.091 1.00 14.23 H new ATOM 0 HG21 ILE A 17 -2.130 -6.278 8.138 1.00 63.32 H new ATOM 0 HG22 ILE A 17 -2.143 -4.517 7.880 1.00 63.32 H new ATOM 0 HG23 ILE A 17 -1.655 -5.606 6.560 1.00 63.32 H new ATOM 0 HD11 ILE A 17 0.631 -8.766 8.709 1.00 31.53 H new ATOM 0 HD12 ILE A 17 0.229 -7.532 9.927 1.00 31.53 H new ATOM 0 HD13 ILE A 17 -0.986 -8.022 8.721 1.00 31.53 H new ATOM 244 N GLN A 18 1.981 -2.980 9.054 1.00 13.33 N ATOM 245 CA GLN A 18 3.265 -2.621 9.660 1.00 62.14 C ATOM 246 C GLN A 18 3.047 -2.232 11.106 1.00 73.21 C ATOM 247 O GLN A 18 1.911 -1.964 11.466 1.00 71.24 O ATOM 248 CB GLN A 18 3.910 -1.427 8.902 1.00 33.35 C ATOM 249 CG GLN A 18 4.241 -1.774 7.427 1.00 54.24 C ATOM 250 CD GLN A 18 4.898 -0.617 6.711 1.00 23.35 C ATOM 251 OE1 GLN A 18 6.116 -0.594 6.622 1.00 65.41 O ATOM 252 NE2 GLN A 18 4.119 0.358 6.191 1.00 42.03 N ATOM 0 H GLN A 18 1.175 -2.494 9.447 1.00 13.33 H new ATOM 0 HA GLN A 18 3.933 -3.481 9.600 1.00 62.14 H new ATOM 0 HB2 GLN A 18 3.232 -0.574 8.929 1.00 33.35 H new ATOM 0 HB3 GLN A 18 4.823 -1.125 9.415 1.00 33.35 H new ATOM 0 HG2 GLN A 18 4.900 -2.641 7.397 1.00 54.24 H new ATOM 0 HG3 GLN A 18 3.325 -2.052 6.905 1.00 54.24 H new ATOM 0 HE21 GLN A 18 3.105 0.305 6.285 1.00 42.03 H new ATOM 0 HE22 GLN A 18 4.546 1.147 5.705 1.00 42.03 H new