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= -2.28! C(o=-2.3!,f=-1.8!) 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 3.448 -1.051 0.632 1.00 52.43 N ATOM 2 CA GLY A 1 4.192 -1.622 -0.493 1.00 45.45 C ATOM 3 C GLY A 1 4.104 -3.135 -0.615 1.00 53.31 C ATOM 4 O GLY A 1 5.138 -3.778 -0.709 1.00 14.32 O ATOM 0 H2 GLY A 1 3.565 -0.018 0.637 1.00 52.43 H new ATOM 0 HA2 GLY A 1 3.825 -1.175 -1.417 1.00 45.45 H new ATOM 0 HA3 GLY A 1 5.240 -1.340 -0.397 1.00 45.45 H new ATOM 8 N ALA A 2 2.885 -3.724 -0.640 1.00 42.31 N ATOM 9 CA ALA A 2 2.717 -5.164 -0.839 1.00 44.25 C ATOM 10 C ALA A 2 1.300 -5.423 -1.314 1.00 61.32 C ATOM 11 O ALA A 2 0.564 -4.464 -1.494 1.00 54.45 O ATOM 12 CB ALA A 2 3.043 -5.932 0.468 1.00 13.21 C ATOM 0 H ALA A 2 2.009 -3.214 -0.524 1.00 42.31 H new ATOM 0 HA ALA A 2 3.411 -5.526 -1.597 1.00 44.25 H new ATOM 0 HB1 ALA A 2 2.913 -7.002 0.303 1.00 13.21 H new ATOM 0 HB2 ALA A 2 4.074 -5.732 0.760 1.00 13.21 H new ATOM 0 HB3 ALA A 2 2.371 -5.603 1.261 1.00 13.21 H new ATOM 18 N PHE A 3 0.895 -6.692 -1.542 1.00 22.54 N ATOM 19 CA PHE A 3 -0.418 -6.951 -2.131 1.00 73.24 C ATOM 20 C PHE A 3 -1.573 -6.485 -1.271 1.00 30.15 C ATOM 21 O PHE A 3 -2.595 -6.147 -1.848 1.00 13.31 O ATOM 22 CB PHE A 3 -0.616 -8.464 -2.432 1.00 52.01 C ATOM 23 CG PHE A 3 0.546 -8.988 -3.294 1.00 73.31 C ATOM 24 CD1 PHE A 3 0.670 -8.572 -4.625 1.00 14.41 C ATOM 25 CD2 PHE A 3 1.495 -9.872 -2.764 1.00 54.21 C ATOM 26 CE1 PHE A 3 1.760 -8.985 -5.398 1.00 12.11 C ATOM 27 CE2 PHE A 3 2.581 -10.293 -3.538 1.00 51.13 C ATOM 28 CZ PHE A 3 2.721 -9.842 -4.853 1.00 3.44 C ATOM 0 H PHE A 3 1.446 -7.524 -1.331 1.00 22.54 H new ATOM 0 HA PHE A 3 -0.427 -6.372 -3.054 1.00 73.24 H new ATOM 0 HB2 PHE A 3 -0.668 -9.025 -1.499 1.00 52.01 H new ATOM 0 HB3 PHE A 3 -1.562 -8.619 -2.950 1.00 52.01 H new ATOM 0 HD1 PHE A 3 -0.081 -7.928 -5.058 1.00 14.41 H new ATOM 0 HD2 PHE A 3 1.387 -10.231 -1.751 1.00 54.21 H new ATOM 0 HE1 PHE A 3 1.860 -8.642 -6.417 1.00 12.11 H new ATOM 0 HE2 PHE A 3 3.313 -10.968 -3.119 1.00 51.13 H new ATOM 0 HZ PHE A 3 3.568 -10.154 -5.446 1.00 3.44 H new ATOM 38 N VAL A 4 -1.469 -6.471 0.081 1.00 24.53 N ATOM 39 CA VAL A 4 -2.648 -6.166 0.900 1.00 5.23 C ATOM 40 C VAL A 4 -2.253 -5.636 2.262 1.00 52.33 C ATOM 41 O VAL A 4 -1.180 -5.992 2.724 1.00 72.02 O ATOM 42 CB VAL A 4 -3.526 -7.448 1.014 1.00 33.44 C ATOM 43 CG1 VAL A 4 -2.744 -8.624 1.665 1.00 2.13 C ATOM 44 CG2 VAL A 4 -4.847 -7.192 1.792 1.00 72.44 C ATOM 0 H VAL A 4 -0.613 -6.660 0.603 1.00 24.53 H new ATOM 0 HA VAL A 4 -3.228 -5.378 0.420 1.00 5.23 H new ATOM 0 HB VAL A 4 -3.787 -7.727 -0.007 1.00 33.44 H new ATOM 0 HG11 VAL A 4 -3.390 -9.500 1.727 1.00 2.13 H new ATOM 0 HG12 VAL A 4 -1.870 -8.860 1.058 1.00 2.13 H new ATOM 0 HG13 VAL A 4 -2.424 -8.338 2.667 1.00 2.13 H new ATOM 0 HG21 VAL A 4 -5.423 -8.116 1.844 1.00 72.44 H new ATOM 0 HG22 VAL A 4 -4.615 -6.852 2.801 1.00 72.44 H new ATOM 0 HG23 VAL A 4 -5.430 -6.429 1.277 1.00 72.44 H new ATOM 54 N GLY A 5 -3.095 -4.792 2.912 1.00 32.14 N ATOM 55 CA GLY A 5 -2.780 -4.302 4.251 1.00 35.13 C ATOM 56 C GLY A 5 -3.405 -2.945 4.507 1.00 53.12 C ATOM 57 O GLY A 5 -4.612 -2.901 4.690 1.00 21.34 O ATOM 0 H GLY A 5 -3.976 -4.450 2.528 1.00 32.14 H new ATOM 0 HA2 GLY A 5 -3.138 -5.015 4.994 1.00 35.13 H new ATOM 0 HA3 GLY A 5 -1.699 -4.234 4.370 1.00 35.13 H new ATOM 61 N GLN A 6 -2.626 -1.835 4.525 1.00 72.34 N ATOM 62 CA GLN A 6 -3.187 -0.516 4.846 1.00 64.42 C ATOM 63 C GLN A 6 -2.342 0.542 4.161 1.00 65.10 C ATOM 64 O GLN A 6 -1.226 0.182 3.822 1.00 50.15 O ATOM 65 CB GLN A 6 -3.288 -0.413 6.400 1.00 42.14 C ATOM 66 CG GLN A 6 -1.921 -0.445 7.131 1.00 51.31 C ATOM 67 CD GLN A 6 -1.009 0.700 6.757 1.00 65.31 C ATOM 68 OE1 GLN A 6 0.047 0.462 6.190 1.00 70.34 O ATOM 69 NE2 GLN A 6 -1.386 1.960 7.068 1.00 15.21 N ATOM 0 H GLN A 6 -1.626 -1.834 4.324 1.00 72.34 H new ATOM 0 HA GLN A 6 -4.198 -0.360 4.469 1.00 64.42 H new ATOM 0 HB2 GLN A 6 -3.804 0.512 6.659 1.00 42.14 H new ATOM 0 HB3 GLN A 6 -3.903 -1.234 6.768 1.00 42.14 H new ATOM 0 HG2 GLN A 6 -2.093 -0.425 8.207 1.00 51.31 H new ATOM 0 HG3 GLN A 6 -1.420 -1.386 6.906 1.00 51.31 H new ATOM 0 HE21 GLN A 6 -2.274 2.124 7.542 1.00 15.21 H new ATOM 0 HE22 GLN A 6 -0.782 2.747 6.829 1.00 15.21 H new ATOM 78 N PRO A 7 -2.756 1.811 3.890 1.00 11.21 N ATOM 79 CA PRO A 7 -1.910 2.696 3.101 1.00 12.13 C ATOM 80 C PRO A 7 -0.521 2.836 3.677 1.00 13.35 C ATOM 81 O PRO A 7 -0.409 3.105 4.862 1.00 73.10 O ATOM 82 CB PRO A 7 -2.698 4.030 3.189 1.00 21.43 C ATOM 83 CG PRO A 7 -3.653 3.828 4.388 1.00 73.33 C ATOM 84 CD PRO A 7 -4.056 2.339 4.274 1.00 53.40 C ATOM 0 HA PRO A 7 -1.735 2.339 2.086 1.00 12.13 H new ATOM 0 HB2 PRO A 7 -2.031 4.877 3.350 1.00 21.43 H new ATOM 0 HB3 PRO A 7 -3.249 4.228 2.270 1.00 21.43 H new ATOM 0 HG2 PRO A 7 -3.159 4.040 5.336 1.00 73.33 H new ATOM 0 HG3 PRO A 7 -4.520 4.485 4.327 1.00 73.33 H new ATOM 0 HD2 PRO A 7 -4.424 1.924 5.212 1.00 53.40 H new ATOM 0 HD3 PRO A 7 -4.826 2.162 3.523 1.00 53.40 H new ATOM 92 N GLU A 8 0.546 2.663 2.861 1.00 72.44 N ATOM 93 CA GLU A 8 1.901 2.789 3.395 1.00 72.33 C ATOM 94 C GLU A 8 2.129 4.238 3.757 1.00 42.43 C ATOM 95 O GLU A 8 2.434 4.512 4.907 1.00 1.20 O ATOM 96 CB GLU A 8 2.983 2.275 2.399 1.00 14.52 C ATOM 97 CG GLU A 8 2.906 0.731 2.242 1.00 23.23 C ATOM 98 CD GLU A 8 3.747 0.182 1.111 1.00 12.13 C ATOM 99 OE1 GLU A 8 4.658 0.863 0.667 1.00 61.12 O ATOM 0 H GLU A 8 0.489 2.444 1.866 1.00 72.44 H new ATOM 0 HA GLU A 8 1.995 2.161 4.281 1.00 72.33 H new ATOM 0 HB2 GLU A 8 2.844 2.750 1.428 1.00 14.52 H new ATOM 0 HB3 GLU A 8 3.974 2.559 2.754 1.00 14.52 H new ATOM 0 HG2 GLU A 8 3.223 0.266 3.175 1.00 23.23 H new ATOM 0 HG3 GLU A 8 1.867 0.445 2.080 1.00 23.23 H new ATOM 106 N ALA A 9 1.978 5.181 2.797 1.00 10.34 N ATOM 107 CA ALA A 9 2.180 6.595 3.114 1.00 64.55 C ATOM 108 C ALA A 9 0.910 7.170 3.704 1.00 10.42 C ATOM 109 O ALA A 9 0.948 7.615 4.840 1.00 22.33 O ATOM 110 CB ALA A 9 2.626 7.403 1.865 1.00 3.04 C ATOM 0 H ALA A 9 1.725 4.987 1.828 1.00 10.34 H new ATOM 0 HA ALA A 9 2.982 6.672 3.848 1.00 64.55 H new ATOM 0 HB1 ALA A 9 2.766 8.449 2.139 1.00 3.04 H new ATOM 0 HB2 ALA A 9 3.564 6.998 1.486 1.00 3.04 H new ATOM 0 HB3 ALA A 9 1.861 7.330 1.092 1.00 3.04 H new ATOM 116 N VAL A 10 -0.212 7.163 2.946 1.00 33.10 N ATOM 117 CA VAL A 10 -1.463 7.771 3.415 1.00 72.32 C ATOM 118 C VAL A 10 -2.569 7.520 2.405 1.00 41.22 C ATOM 119 O VAL A 10 -3.621 7.040 2.798 1.00 5.33 O ATOM 120 CB VAL A 10 -1.351 9.288 3.776 1.00 33.00 C ATOM 121 CG1 VAL A 10 -0.736 10.155 2.643 1.00 3.42 C ATOM 122 CG2 VAL A 10 -2.728 9.867 4.207 1.00 3.30 C ATOM 0 H VAL A 10 -0.269 6.745 2.017 1.00 33.10 H new ATOM 0 HA VAL A 10 -1.708 7.282 4.358 1.00 72.32 H new ATOM 0 HB VAL A 10 -0.659 9.337 4.617 1.00 33.00 H new ATOM 0 HG11 VAL A 10 -0.690 11.195 2.965 1.00 3.42 H new ATOM 0 HG12 VAL A 10 0.270 9.800 2.418 1.00 3.42 H new ATOM 0 HG13 VAL A 10 -1.356 10.079 1.750 1.00 3.42 H new ATOM 0 HG21 VAL A 10 -2.618 10.923 4.452 1.00 3.30 H new ATOM 0 HG22 VAL A 10 -3.441 9.756 3.390 1.00 3.30 H new ATOM 0 HG23 VAL A 10 -3.092 9.328 5.082 1.00 3.30 H new ATOM 132 N ASN A 11 -2.355 7.815 1.100 1.00 63.44 N ATOM 133 CA ASN A 11 -3.338 7.441 0.085 1.00 74.22 C ATOM 134 C ASN A 11 -3.105 5.967 -0.171 1.00 52.24 C ATOM 135 O ASN A 11 -1.945 5.595 -0.089 1.00 62.42 O ATOM 136 CB ASN A 11 -3.117 8.292 -1.198 1.00 24.35 C ATOM 137 CG ASN A 11 -4.137 8.041 -2.284 1.00 4.10 C ATOM 138 OD1 ASN A 11 -5.005 8.877 -2.483 1.00 13.15 O ATOM 139 ND2 ASN A 11 -4.069 6.901 -3.006 1.00 60.54 N ATOM 0 H ASN A 11 -1.530 8.298 0.744 1.00 63.44 H new ATOM 0 HA ASN A 11 -4.365 7.622 0.403 1.00 74.22 H new ATOM 0 HB2 ASN A 11 -3.139 9.348 -0.930 1.00 24.35 H new ATOM 0 HB3 ASN A 11 -2.122 8.084 -1.593 1.00 24.35 H new ATOM 0 HD21 ASN A 11 -4.754 6.720 -3.740 1.00 60.54 H new ATOM 0 HD22 ASN A 11 -3.333 6.221 -2.817 1.00 60.54 H new ATOM 146 N PRO A 12 -4.096 5.086 -0.466 1.00 5.41 N ATOM 147 CA PRO A 12 -3.782 3.677 -0.690 1.00 22.14 C ATOM 148 C PRO A 12 -3.033 3.456 -1.985 1.00 14.41 C ATOM 149 O PRO A 12 -3.611 2.961 -2.939 1.00 65.43 O ATOM 150 CB PRO A 12 -5.211 3.076 -0.660 1.00 31.22 C ATOM 151 CG PRO A 12 -6.093 4.225 -1.200 1.00 21.34 C ATOM 152 CD PRO A 12 -5.501 5.471 -0.502 1.00 63.43 C ATOM 0 HA PRO A 12 -3.104 3.222 0.032 1.00 22.14 H new ATOM 0 HB2 PRO A 12 -5.286 2.185 -1.283 1.00 31.22 H new ATOM 0 HB3 PRO A 12 -5.504 2.785 0.349 1.00 31.22 H new ATOM 0 HG2 PRO A 12 -6.034 4.304 -2.286 1.00 21.34 H new ATOM 0 HG3 PRO A 12 -7.144 4.081 -0.947 1.00 21.34 H new ATOM 0 HD2 PRO A 12 -5.669 6.387 -1.068 1.00 63.43 H new ATOM 0 HD3 PRO A 12 -5.917 5.630 0.493 1.00 63.43 H new ATOM 160 N LEU A 13 -1.722 3.799 -2.012 1.00 55.34 N ATOM 161 CA LEU A 13 -0.872 3.451 -3.149 1.00 64.41 C ATOM 162 C LEU A 13 -0.280 2.089 -2.850 1.00 73.51 C ATOM 163 O LEU A 13 -0.472 1.183 -3.646 1.00 3.35 O ATOM 164 CB LEU A 13 0.256 4.496 -3.391 1.00 51.34 C ATOM 165 CG LEU A 13 -0.259 5.953 -3.591 1.00 1.34 C ATOM 166 CD1 LEU A 13 0.942 6.941 -3.643 1.00 33.41 C ATOM 167 CD2 LEU A 13 -1.119 6.113 -4.876 1.00 32.15 C ATOM 0 H LEU A 13 -1.247 4.308 -1.266 1.00 55.34 H new ATOM 0 HA LEU A 13 -1.467 3.439 -4.062 1.00 64.41 H new ATOM 0 HB2 LEU A 13 0.942 4.477 -2.544 1.00 51.34 H new ATOM 0 HB3 LEU A 13 0.828 4.200 -4.270 1.00 51.34 H new ATOM 0 HG LEU A 13 -0.899 6.183 -2.739 1.00 1.34 H new ATOM 0 HD11 LEU A 13 0.572 7.957 -3.783 1.00 33.41 H new ATOM 0 HD12 LEU A 13 1.501 6.884 -2.709 1.00 33.41 H new ATOM 0 HD13 LEU A 13 1.596 6.675 -4.474 1.00 33.41 H new ATOM 0 HD21 LEU A 13 -1.451 7.147 -4.965 1.00 32.15 H new ATOM 0 HD22 LEU A 13 -0.522 5.847 -5.749 1.00 32.15 H new ATOM 0 HD23 LEU A 13 -1.987 5.457 -4.817 1.00 32.15 H new ATOM 179 N GLY A 14 0.432 1.929 -1.706 1.00 71.14 N ATOM 180 CA GLY A 14 1.011 0.638 -1.341 1.00 15.51 C ATOM 181 C GLY A 14 0.215 0.069 -0.192 1.00 33.43 C ATOM 182 O GLY A 14 -0.194 0.851 0.652 1.00 24.01 O ATOM 0 H GLY A 14 0.610 2.677 -1.036 1.00 71.14 H new ATOM 0 HA2 GLY A 14 0.988 -0.042 -2.192 1.00 15.51 H new ATOM 0 HA3 GLY A 14 2.056 0.758 -1.056 1.00 15.51 H new ATOM 186 N ARG A 15 -0.011 -1.266 -0.144 1.00 74.15 N ATOM 187 CA ARG A 15 -0.773 -1.873 0.943 1.00 42.54 C ATOM 188 C ARG A 15 0.076 -2.881 1.707 1.00 71.23 C ATOM 189 O ARG A 15 0.121 -4.028 1.293 1.00 54.00 O ATOM 190 CB ARG A 15 -2.044 -2.552 0.357 1.00 54.40 C ATOM 191 CG ARG A 15 -3.012 -1.590 -0.397 1.00 71.34 C ATOM 192 CD ARG A 15 -2.633 -1.323 -1.884 1.00 10.10 C ATOM 193 NE ARG A 15 -2.491 -2.574 -2.640 1.00 73.33 N ATOM 194 CZ ARG A 15 -3.497 -3.264 -3.141 1.00 70.34 C ATOM 195 NH1 ARG A 15 -4.759 -2.919 -3.009 1.00 21.01 N ATOM 196 NH2 ARG A 15 -3.231 -4.362 -3.813 1.00 3.44 N ATOM 0 H ARG A 15 0.325 -1.927 -0.844 1.00 74.15 H new ATOM 0 HA ARG A 15 -1.071 -1.097 1.648 1.00 42.54 H new ATOM 0 HB2 ARG A 15 -1.734 -3.342 -0.327 1.00 54.40 H new ATOM 0 HB3 ARG A 15 -2.590 -3.031 1.170 1.00 54.40 H new ATOM 0 HG2 ARG A 15 -4.018 -2.007 -0.362 1.00 71.34 H new ATOM 0 HG3 ARG A 15 -3.043 -0.638 0.133 1.00 71.34 H new ATOM 0 HD2 ARG A 15 -3.398 -0.701 -2.349 1.00 10.10 H new ATOM 0 HD3 ARG A 15 -1.699 -0.764 -1.927 1.00 10.10 H new ATOM 0 HE ARG A 15 -1.548 -2.934 -2.788 1.00 73.33 H new ATOM 0 HH11 ARG A 15 -5.005 -2.073 -2.494 1.00 21.01 H new ATOM 0 HH12 ARG A 15 -5.491 -3.497 -3.421 1.00 21.01 H new ATOM 0 HH21 ARG A 15 -2.264 -4.663 -3.937 1.00 3.44 H new ATOM 0 HH22 ARG A 15 -3.991 -4.914 -4.210 1.00 3.44 H new ATOM 210 N GLU A 16 0.736 -2.485 2.828 1.00 64.54 N ATOM 211 CA GLU A 16 1.406 -3.441 3.723 1.00 24.11 C ATOM 212 C GLU A 16 0.764 -3.330 5.085 1.00 20.22 C ATOM 213 O GLU A 16 0.252 -2.261 5.374 1.00 14.44 O ATOM 214 CB GLU A 16 2.901 -3.092 3.993 1.00 31.44 C ATOM 215 CG GLU A 16 3.869 -3.679 2.941 1.00 62.34 C ATOM 216 CD GLU A 16 5.236 -3.054 3.070 1.00 31.41 C ATOM 217 OE1 GLU A 16 5.837 -3.168 4.172 1.00 34.13 O ATOM 218 OE2 GLU A 16 5.719 -2.442 2.079 1.00 15.51 O ATOM 0 H GLU A 16 0.813 -1.512 3.124 1.00 64.54 H new ATOM 0 HA GLU A 16 1.325 -4.416 3.242 1.00 24.11 H new ATOM 0 HB2 GLU A 16 3.015 -2.008 4.016 1.00 31.44 H new ATOM 0 HB3 GLU A 16 3.180 -3.462 4.979 1.00 31.44 H new ATOM 0 HG2 GLU A 16 3.943 -4.759 3.070 1.00 62.34 H new ATOM 0 HG3 GLU A 16 3.476 -3.504 1.940 1.00 62.34 H new ATOM 225 N ILE A 17 0.830 -4.390 5.930 1.00 13.41 N ATOM 226 CA ILE A 17 0.523 -4.229 7.352 1.00 30.15 C ATOM 227 C ILE A 17 1.836 -3.859 8.000 1.00 31.53 C ATOM 228 O ILE A 17 2.843 -4.412 7.586 1.00 63.33 O ATOM 229 CB ILE A 17 -0.155 -5.454 8.040 1.00 73.05 C ATOM 230 CG1 ILE A 17 0.779 -6.701 8.137 1.00 50.41 C ATOM 231 CG2 ILE A 17 -1.487 -5.772 7.307 1.00 4.25 C ATOM 232 CD1 ILE A 17 0.148 -7.887 8.916 1.00 21.33 C ATOM 0 H ILE A 17 1.087 -5.337 5.650 1.00 13.41 H new ATOM 0 HA ILE A 17 -0.240 -3.460 7.472 1.00 30.15 H new ATOM 0 HB ILE A 17 -0.368 -5.188 9.075 1.00 73.05 H new ATOM 0 HG12 ILE A 17 1.035 -7.033 7.131 1.00 50.41 H new ATOM 0 HG13 ILE A 17 1.710 -6.411 8.624 1.00 50.41 H new ATOM 0 HG21 ILE A 17 -1.968 -6.627 7.781 1.00 4.25 H new ATOM 0 HG22 ILE A 17 -2.148 -4.907 7.362 1.00 4.25 H new ATOM 0 HG23 ILE A 17 -1.281 -6.005 6.262 1.00 4.25 H new ATOM 0 HD11 ILE A 17 0.852 -8.719 8.944 1.00 21.33 H new ATOM 0 HD12 ILE A 17 -0.083 -7.572 9.934 1.00 21.33 H new ATOM 0 HD13 ILE A 17 -0.768 -8.203 8.417 1.00 21.33 H new ATOM 244 N GLN A 18 1.867 -2.926 8.982 1.00 12.44 N ATOM 245 CA GLN A 18 3.143 -2.475 9.537 1.00 74.42 C ATOM 246 C GLN A 18 2.972 -2.130 11.000 1.00 25.25 C ATOM 247 O GLN A 18 1.840 -1.981 11.434 1.00 71.12 O ATOM 248 CB GLN A 18 3.648 -1.230 8.755 1.00 11.04 C ATOM 249 CG GLN A 18 3.823 -1.518 7.240 1.00 41.01 C ATOM 250 CD GLN A 18 4.418 -0.335 6.512 1.00 54.31 C ATOM 251 OE1 GLN A 18 5.584 -0.385 6.152 1.00 74.12 O ATOM 252 NE2 GLN A 18 3.641 0.746 6.280 1.00 35.42 N ATOM 0 H GLN A 18 1.041 -2.488 9.390 1.00 12.44 H new ATOM 0 HA GLN A 18 3.877 -3.276 9.443 1.00 74.42 H new ATOM 0 HB2 GLN A 18 2.943 -0.410 8.888 1.00 11.04 H new ATOM 0 HB3 GLN A 18 4.600 -0.903 9.173 1.00 11.04 H new ATOM 0 HG2 GLN A 18 4.466 -2.388 7.107 1.00 41.01 H new ATOM 0 HG3 GLN A 18 2.856 -1.766 6.802 1.00 41.01 H new ATOM 0 HE21 GLN A 18 2.671 0.754 6.595 1.00 35.42 H new ATOM 0 HE22 GLN A 18 4.025 1.554 5.790 1.00 35.42 H new