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= -2.06! C(o=-2.1!,f=-3.8!) USER MOD Single : A 11 ASN : amide:sc= -1.16 X(o=-1.2,f=-0.89) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.318 -1.105 0.586 1.00 1.21 N ATOM 2 CA GLY A 1 4.020 -1.685 -0.562 1.00 32.12 C ATOM 3 C GLY A 1 3.977 -3.199 -0.704 1.00 4.43 C ATOM 4 O GLY A 1 5.008 -3.779 -1.006 1.00 54.44 O ATOM 0 H2 GLY A 1 3.422 -0.070 0.570 1.00 1.21 H new ATOM 0 HA2 GLY A 1 3.604 -1.248 -1.470 1.00 32.12 H new ATOM 0 HA3 GLY A 1 5.065 -1.379 -0.510 1.00 32.12 H new ATOM 8 N ALA A 2 2.810 -3.867 -0.539 1.00 33.51 N ATOM 9 CA ALA A 2 2.681 -5.299 -0.806 1.00 52.15 C ATOM 10 C ALA A 2 1.279 -5.541 -1.334 1.00 72.33 C ATOM 11 O ALA A 2 0.572 -4.571 -1.559 1.00 50.24 O ATOM 12 CB ALA A 2 2.994 -6.091 0.489 1.00 31.25 C ATOM 0 H ALA A 2 1.948 -3.425 -0.221 1.00 33.51 H new ATOM 0 HA ALA A 2 3.391 -5.645 -1.557 1.00 52.15 H new ATOM 0 HB1 ALA A 2 2.899 -7.159 0.294 1.00 31.25 H new ATOM 0 HB2 ALA A 2 4.011 -5.870 0.814 1.00 31.25 H new ATOM 0 HB3 ALA A 2 2.293 -5.801 1.271 1.00 31.25 H new ATOM 18 N PHE A 3 0.852 -6.801 -1.563 1.00 31.04 N ATOM 19 CA PHE A 3 -0.439 -7.030 -2.211 1.00 43.32 C ATOM 20 C PHE A 3 -1.620 -6.602 -1.366 1.00 63.23 C ATOM 21 O PHE A 3 -2.648 -6.307 -1.955 1.00 51.33 O ATOM 22 CB PHE A 3 -0.611 -8.523 -2.603 1.00 51.01 C ATOM 23 CG PHE A 3 0.612 -8.991 -3.408 1.00 14.12 C ATOM 24 CD1 PHE A 3 0.837 -8.491 -4.696 1.00 11.00 C ATOM 25 CD2 PHE A 3 1.522 -9.906 -2.865 1.00 33.22 C ATOM 26 CE1 PHE A 3 1.992 -8.840 -5.401 1.00 15.24 C ATOM 27 CE2 PHE A 3 2.674 -10.264 -3.571 1.00 4.02 C ATOM 28 CZ PHE A 3 2.918 -9.721 -4.835 1.00 62.55 C ATOM 0 H PHE A 3 1.369 -7.645 -1.315 1.00 31.04 H new ATOM 0 HA PHE A 3 -0.429 -6.407 -3.105 1.00 43.32 H new ATOM 0 HB2 PHE A 3 -0.724 -9.134 -1.707 1.00 51.01 H new ATOM 0 HB3 PHE A 3 -1.518 -8.652 -3.193 1.00 51.01 H new ATOM 0 HD1 PHE A 3 0.112 -7.830 -5.148 1.00 11.00 H new ATOM 0 HD2 PHE A 3 1.332 -10.338 -1.894 1.00 33.22 H new ATOM 0 HE1 PHE A 3 2.169 -8.429 -6.384 1.00 15.24 H new ATOM 0 HE2 PHE A 3 3.376 -10.961 -3.139 1.00 4.02 H new ATOM 0 HZ PHE A 3 3.818 -9.981 -5.372 1.00 62.55 H new ATOM 38 N VAL A 4 -1.532 -6.567 -0.015 1.00 70.24 N ATOM 39 CA VAL A 4 -2.718 -6.256 0.788 1.00 71.43 C ATOM 40 C VAL A 4 -2.324 -5.743 2.156 1.00 74.11 C ATOM 41 O VAL A 4 -1.255 -6.111 2.618 1.00 64.24 O ATOM 42 CB VAL A 4 -3.617 -7.527 0.878 1.00 11.44 C ATOM 43 CG1 VAL A 4 -2.849 -8.726 1.506 1.00 73.14 C ATOM 44 CG2 VAL A 4 -4.936 -7.264 1.658 1.00 74.03 C ATOM 0 H VAL A 4 -0.681 -6.745 0.518 1.00 70.24 H new ATOM 0 HA VAL A 4 -3.288 -5.460 0.309 1.00 71.43 H new ATOM 0 HB VAL A 4 -3.885 -7.785 -0.146 1.00 11.44 H new ATOM 0 HG11 VAL A 4 -3.506 -9.594 1.553 1.00 73.14 H new ATOM 0 HG12 VAL A 4 -1.979 -8.962 0.893 1.00 73.14 H new ATOM 0 HG13 VAL A 4 -2.523 -8.463 2.512 1.00 73.14 H new ATOM 0 HG21 VAL A 4 -5.527 -8.179 1.693 1.00 74.03 H new ATOM 0 HG22 VAL A 4 -4.701 -6.945 2.673 1.00 74.03 H new ATOM 0 HG23 VAL A 4 -5.506 -6.483 1.155 1.00 74.03 H new ATOM 54 N GLY A 5 -3.160 -4.898 2.812 1.00 34.02 N ATOM 55 CA GLY A 5 -2.832 -4.415 4.151 1.00 21.31 C ATOM 56 C GLY A 5 -3.495 -3.083 4.437 1.00 1.33 C ATOM 57 O GLY A 5 -4.691 -3.081 4.687 1.00 63.43 O ATOM 0 H GLY A 5 -4.042 -4.552 2.435 1.00 34.02 H new ATOM 0 HA2 GLY A 5 -3.151 -5.148 4.892 1.00 21.31 H new ATOM 0 HA3 GLY A 5 -1.751 -4.313 4.248 1.00 21.31 H new ATOM 61 N GLN A 6 -2.752 -1.950 4.407 1.00 23.20 N ATOM 62 CA GLN A 6 -3.320 -0.651 4.793 1.00 60.40 C ATOM 63 C GLN A 6 -2.458 0.439 4.174 1.00 30.51 C ATOM 64 O GLN A 6 -1.331 0.095 3.853 1.00 40.15 O ATOM 65 CB GLN A 6 -3.417 -0.629 6.350 1.00 73.44 C ATOM 66 CG GLN A 6 -2.022 -0.644 7.024 1.00 10.12 C ATOM 67 CD GLN A 6 -1.258 0.645 6.836 1.00 13.15 C ATOM 68 OE1 GLN A 6 -1.881 1.694 6.795 1.00 23.45 O ATOM 69 NE2 GLN A 6 0.089 0.608 6.732 1.00 31.03 N ATOM 0 H GLN A 6 -1.773 -1.916 4.123 1.00 23.20 H new ATOM 0 HA GLN A 6 -4.330 -0.477 4.421 1.00 60.40 H new ATOM 0 HB2 GLN A 6 -3.962 0.261 6.666 1.00 73.44 H new ATOM 0 HB3 GLN A 6 -3.991 -1.491 6.689 1.00 73.44 H new ATOM 0 HG2 GLN A 6 -2.143 -0.835 8.090 1.00 10.12 H new ATOM 0 HG3 GLN A 6 -1.437 -1.469 6.616 1.00 10.12 H new ATOM 0 HE21 GLN A 6 0.579 -0.286 6.770 1.00 31.03 H new ATOM 0 HE22 GLN A 6 0.615 1.474 6.615 1.00 31.03 H new ATOM 78 N PRO A 7 -2.865 1.716 3.945 1.00 33.41 N ATOM 79 CA PRO A 7 -2.029 2.616 3.160 1.00 31.22 C ATOM 80 C PRO A 7 -0.625 2.742 3.705 1.00 5.23 C ATOM 81 O PRO A 7 -0.478 2.901 4.905 1.00 62.34 O ATOM 82 CB PRO A 7 -2.817 3.948 3.268 1.00 10.25 C ATOM 83 CG PRO A 7 -3.747 3.731 4.487 1.00 62.31 C ATOM 84 CD PRO A 7 -4.151 2.243 4.372 1.00 23.24 C ATOM 0 HA PRO A 7 -1.868 2.274 2.138 1.00 31.22 H new ATOM 0 HB2 PRO A 7 -2.150 4.796 3.420 1.00 10.25 H new ATOM 0 HB3 PRO A 7 -3.387 4.150 2.361 1.00 10.25 H new ATOM 0 HG2 PRO A 7 -3.233 3.936 5.426 1.00 62.31 H new ATOM 0 HG3 PRO A 7 -4.617 4.387 4.450 1.00 62.31 H new ATOM 0 HD2 PRO A 7 -4.491 1.820 5.317 1.00 23.24 H new ATOM 0 HD3 PRO A 7 -4.944 2.073 3.643 1.00 23.24 H new ATOM 92 N GLU A 8 0.418 2.674 2.842 1.00 52.42 N ATOM 93 CA GLU A 8 1.789 2.773 3.340 1.00 30.44 C ATOM 94 C GLU A 8 2.039 4.206 3.749 1.00 65.44 C ATOM 95 O GLU A 8 2.335 4.436 4.911 1.00 2.20 O ATOM 96 CB GLU A 8 2.831 2.273 2.296 1.00 54.51 C ATOM 97 CG GLU A 8 2.709 0.737 2.092 1.00 14.02 C ATOM 98 CD GLU A 8 3.539 0.181 0.955 1.00 45.13 C ATOM 99 OE1 GLU A 8 4.353 0.901 0.399 1.00 60.15 O ATOM 0 H GLU A 8 0.331 2.555 1.833 1.00 52.42 H new ATOM 0 HA GLU A 8 1.910 2.120 4.204 1.00 30.44 H new ATOM 0 HB2 GLU A 8 2.676 2.785 1.346 1.00 54.51 H new ATOM 0 HB3 GLU A 8 3.838 2.522 2.632 1.00 54.51 H new ATOM 0 HG2 GLU A 8 3.002 0.237 3.015 1.00 14.02 H new ATOM 0 HG3 GLU A 8 1.662 0.490 1.914 1.00 14.02 H new ATOM 106 N ALA A 9 1.915 5.185 2.822 1.00 63.24 N ATOM 107 CA ALA A 9 2.127 6.584 3.195 1.00 3.42 C ATOM 108 C ALA A 9 0.849 7.146 3.781 1.00 34.22 C ATOM 109 O ALA A 9 0.865 7.545 4.934 1.00 54.32 O ATOM 110 CB ALA A 9 2.607 7.437 1.989 1.00 54.41 C ATOM 0 H ALA A 9 1.676 5.030 1.842 1.00 63.24 H new ATOM 0 HA ALA A 9 2.918 6.625 3.944 1.00 3.42 H new ATOM 0 HB1 ALA A 9 2.753 8.469 2.308 1.00 54.41 H new ATOM 0 HB2 ALA A 9 3.549 7.037 1.613 1.00 54.41 H new ATOM 0 HB3 ALA A 9 1.857 7.404 1.199 1.00 54.41 H new ATOM 116 N VAL A 10 -0.257 7.175 2.999 1.00 40.41 N ATOM 117 CA VAL A 10 -1.518 7.759 3.471 1.00 1.31 C ATOM 118 C VAL A 10 -2.599 7.548 2.427 1.00 31.23 C ATOM 119 O VAL A 10 -3.652 7.031 2.768 1.00 52.01 O ATOM 120 CB VAL A 10 -1.421 9.257 3.905 1.00 41.20 C ATOM 121 CG1 VAL A 10 -0.770 10.178 2.835 1.00 44.15 C ATOM 122 CG2 VAL A 10 -2.812 9.815 4.319 1.00 72.01 C ATOM 0 H VAL A 10 -0.294 6.803 2.050 1.00 40.41 H new ATOM 0 HA VAL A 10 -1.780 7.231 4.388 1.00 1.31 H new ATOM 0 HB VAL A 10 -0.757 9.266 4.769 1.00 41.20 H new ATOM 0 HG11 VAL A 10 -0.737 11.202 3.208 1.00 44.15 H new ATOM 0 HG12 VAL A 10 0.244 9.835 2.628 1.00 44.15 H new ATOM 0 HG13 VAL A 10 -1.359 10.144 1.919 1.00 44.15 H new ATOM 0 HG21 VAL A 10 -2.712 10.859 4.616 1.00 72.01 H new ATOM 0 HG22 VAL A 10 -3.499 9.742 3.476 1.00 72.01 H new ATOM 0 HG23 VAL A 10 -3.202 9.236 5.156 1.00 72.01 H new ATOM 132 N ASN A 11 -2.362 7.916 1.144 1.00 53.33 N ATOM 133 CA ASN A 11 -3.319 7.576 0.092 1.00 3.01 C ATOM 134 C ASN A 11 -3.111 6.100 -0.162 1.00 63.52 C ATOM 135 O ASN A 11 -1.962 5.702 -0.050 1.00 34.02 O ATOM 136 CB ASN A 11 -3.036 8.421 -1.182 1.00 71.01 C ATOM 137 CG ASN A 11 -4.019 8.180 -2.304 1.00 43.41 C ATOM 138 OD1 ASN A 11 -4.871 9.025 -2.533 1.00 42.04 O ATOM 139 ND2 ASN A 11 -3.935 7.040 -3.024 1.00 23.25 N ATOM 0 H ASN A 11 -1.540 8.432 0.831 1.00 53.33 H new ATOM 0 HA ASN A 11 -4.350 7.788 0.376 1.00 3.01 H new ATOM 0 HB2 ASN A 11 -3.053 9.478 -0.917 1.00 71.01 H new ATOM 0 HB3 ASN A 11 -2.030 8.198 -1.538 1.00 71.01 H new ATOM 0 HD21 ASN A 11 -4.594 6.866 -3.783 1.00 23.25 H new ATOM 0 HD22 ASN A 11 -3.212 6.353 -2.809 1.00 23.25 H new ATOM 146 N PRO A 12 -4.111 5.240 -0.485 1.00 12.30 N ATOM 147 CA PRO A 12 -3.818 3.827 -0.701 1.00 71.24 C ATOM 148 C PRO A 12 -3.064 3.596 -1.991 1.00 64.21 C ATOM 149 O PRO A 12 -3.633 3.079 -2.939 1.00 25.24 O ATOM 150 CB PRO A 12 -5.259 3.253 -0.688 1.00 10.53 C ATOM 151 CG PRO A 12 -6.109 4.413 -1.256 1.00 54.34 C ATOM 152 CD PRO A 12 -5.506 5.655 -0.561 1.00 12.34 C ATOM 0 HA PRO A 12 -3.157 3.360 0.029 1.00 71.24 H new ATOM 0 HB2 PRO A 12 -5.340 2.356 -1.302 1.00 10.53 H new ATOM 0 HB3 PRO A 12 -5.574 2.979 0.319 1.00 10.53 H new ATOM 0 HG2 PRO A 12 -6.029 4.479 -2.341 1.00 54.34 H new ATOM 0 HG3 PRO A 12 -7.166 4.292 -1.021 1.00 54.34 H new ATOM 0 HD2 PRO A 12 -5.640 6.566 -1.144 1.00 12.34 H new ATOM 0 HD3 PRO A 12 -5.942 5.838 0.421 1.00 12.34 H new ATOM 160 N LEU A 13 -1.758 3.957 -2.025 1.00 34.05 N ATOM 161 CA LEU A 13 -0.909 3.600 -3.160 1.00 42.43 C ATOM 162 C LEU A 13 -0.390 2.205 -2.887 1.00 12.22 C ATOM 163 O LEU A 13 -0.588 1.334 -3.720 1.00 2.22 O ATOM 164 CB LEU A 13 0.288 4.578 -3.354 1.00 11.23 C ATOM 165 CG LEU A 13 -0.126 6.068 -3.544 1.00 34.41 C ATOM 166 CD1 LEU A 13 1.138 6.975 -3.539 1.00 4.42 C ATOM 167 CD2 LEU A 13 -0.927 6.302 -4.856 1.00 61.44 C ATOM 0 H LEU A 13 -1.288 4.485 -1.289 1.00 34.05 H new ATOM 0 HA LEU A 13 -1.494 3.655 -4.078 1.00 42.43 H new ATOM 0 HB2 LEU A 13 0.947 4.504 -2.489 1.00 11.23 H new ATOM 0 HB3 LEU A 13 0.865 4.260 -4.222 1.00 11.23 H new ATOM 0 HG LEU A 13 -0.779 6.326 -2.710 1.00 34.41 H new ATOM 0 HD11 LEU A 13 0.840 8.015 -3.672 1.00 4.42 H new ATOM 0 HD12 LEU A 13 1.660 6.866 -2.588 1.00 4.42 H new ATOM 0 HD13 LEU A 13 1.801 6.680 -4.353 1.00 4.42 H new ATOM 0 HD21 LEU A 13 -1.190 7.357 -4.938 1.00 61.44 H new ATOM 0 HD22 LEU A 13 -0.317 6.012 -5.711 1.00 61.44 H new ATOM 0 HD23 LEU A 13 -1.836 5.701 -4.839 1.00 61.44 H new ATOM 179 N GLY A 14 0.272 1.982 -1.724 1.00 23.14 N ATOM 180 CA GLY A 14 0.812 0.667 -1.392 1.00 2.50 C ATOM 181 C GLY A 14 0.023 0.085 -0.244 1.00 31.21 C ATOM 182 O GLY A 14 -0.591 0.850 0.481 1.00 43.04 O ATOM 0 H GLY A 14 0.437 2.697 -1.015 1.00 23.14 H new ATOM 0 HA2 GLY A 14 0.757 0.008 -2.259 1.00 2.50 H new ATOM 0 HA3 GLY A 14 1.865 0.750 -1.121 1.00 2.50 H new ATOM 186 N ARG A 15 0.041 -1.260 -0.076 1.00 72.44 N ATOM 187 CA ARG A 15 -0.724 -1.917 0.982 1.00 2.14 C ATOM 188 C ARG A 15 0.139 -2.876 1.791 1.00 54.44 C ATOM 189 O ARG A 15 0.236 -4.029 1.400 1.00 54.44 O ATOM 190 CB ARG A 15 -1.928 -2.670 0.342 1.00 50.13 C ATOM 191 CG ARG A 15 -2.878 -1.777 -0.511 1.00 3.20 C ATOM 192 CD ARG A 15 -2.467 -1.657 -2.009 1.00 35.03 C ATOM 193 NE ARG A 15 -2.527 -2.952 -2.697 1.00 12.51 N ATOM 194 CZ ARG A 15 -3.627 -3.484 -3.194 1.00 62.41 C ATOM 195 NH1 ARG A 15 -4.816 -2.931 -3.091 1.00 44.32 N ATOM 196 NH2 ARG A 15 -3.538 -4.630 -3.831 1.00 13.01 N ATOM 0 H ARG A 15 0.578 -1.898 -0.663 1.00 72.44 H new ATOM 0 HA ARG A 15 -1.087 -1.157 1.673 1.00 2.14 H new ATOM 0 HB2 ARG A 15 -1.543 -3.472 -0.288 1.00 50.13 H new ATOM 0 HB3 ARG A 15 -2.509 -3.139 1.136 1.00 50.13 H new ATOM 0 HG2 ARG A 15 -3.888 -2.183 -0.454 1.00 3.20 H new ATOM 0 HG3 ARG A 15 -2.910 -0.779 -0.074 1.00 3.20 H new ATOM 0 HD2 ARG A 15 -3.126 -0.948 -2.511 1.00 35.03 H new ATOM 0 HD3 ARG A 15 -1.456 -1.256 -2.077 1.00 35.03 H new ATOM 0 HE ARG A 15 -1.658 -3.477 -2.798 1.00 12.51 H new ATOM 0 HH11 ARG A 15 -4.924 -2.041 -2.605 1.00 44.32 H new ATOM 0 HH12 ARG A 15 -5.630 -3.392 -3.497 1.00 44.32 H new ATOM 0 HH21 ARG A 15 -2.632 -5.088 -3.932 1.00 13.01 H new ATOM 0 HH22 ARG A 15 -4.375 -5.061 -4.224 1.00 13.01 H new ATOM 210 N GLU A 16 0.757 -2.441 2.923 1.00 64.21 N ATOM 211 CA GLU A 16 1.454 -3.361 3.836 1.00 45.50 C ATOM 212 C GLU A 16 0.915 -3.142 5.231 1.00 2.53 C ATOM 213 O GLU A 16 0.674 -1.990 5.554 1.00 74.42 O ATOM 214 CB GLU A 16 2.977 -3.071 3.983 1.00 64.24 C ATOM 215 CG GLU A 16 3.847 -3.766 2.910 1.00 10.14 C ATOM 216 CD GLU A 16 5.244 -3.197 2.903 1.00 30.43 C ATOM 217 OE1 GLU A 16 5.898 -3.216 3.981 1.00 4.14 O ATOM 218 OE2 GLU A 16 5.699 -2.724 1.827 1.00 74.33 O ATOM 0 H GLU A 16 0.781 -1.464 3.215 1.00 64.21 H new ATOM 0 HA GLU A 16 1.300 -4.358 3.422 1.00 45.50 H new ATOM 0 HB2 GLU A 16 3.140 -1.995 3.929 1.00 64.24 H new ATOM 0 HB3 GLU A 16 3.306 -3.394 4.971 1.00 64.24 H new ATOM 0 HG2 GLU A 16 3.887 -4.838 3.106 1.00 10.14 H new ATOM 0 HG3 GLU A 16 3.392 -3.638 1.928 1.00 10.14 H new ATOM 225 N ILE A 17 0.777 -4.200 6.069 1.00 54.32 N ATOM 226 CA ILE A 17 0.526 -3.981 7.494 1.00 64.32 C ATOM 227 C ILE A 17 1.863 -3.649 8.116 1.00 72.34 C ATOM 228 O ILE A 17 2.840 -4.271 7.729 1.00 11.32 O ATOM 229 CB ILE A 17 -0.211 -5.135 8.244 1.00 45.01 C ATOM 230 CG1 ILE A 17 0.588 -6.477 8.251 1.00 53.13 C ATOM 231 CG2 ILE A 17 -1.634 -5.315 7.641 1.00 12.50 C ATOM 232 CD1 ILE A 17 -0.009 -7.552 9.199 1.00 71.12 C ATOM 0 H ILE A 17 0.835 -5.178 5.785 1.00 54.32 H new ATOM 0 HA ILE A 17 -0.188 -3.163 7.594 1.00 64.32 H new ATOM 0 HB ILE A 17 -0.295 -4.849 9.292 1.00 45.01 H new ATOM 0 HG12 ILE A 17 0.620 -6.876 7.237 1.00 53.13 H new ATOM 0 HG13 ILE A 17 1.618 -6.275 8.547 1.00 53.13 H new ATOM 0 HG21 ILE A 17 -2.151 -6.120 8.163 1.00 12.50 H new ATOM 0 HG22 ILE A 17 -2.197 -4.389 7.755 1.00 12.50 H new ATOM 0 HG23 ILE A 17 -1.552 -5.562 6.583 1.00 12.50 H new ATOM 0 HD11 ILE A 17 0.598 -8.456 9.152 1.00 71.12 H new ATOM 0 HD12 ILE A 17 -0.016 -7.173 10.221 1.00 71.12 H new ATOM 0 HD13 ILE A 17 -1.029 -7.783 8.891 1.00 71.12 H new ATOM 244 N GLN A 18 1.939 -2.669 9.049 1.00 33.12 N ATOM 245 CA GLN A 18 3.229 -2.264 9.609 1.00 53.51 C ATOM 246 C GLN A 18 3.028 -1.792 11.033 1.00 51.44 C ATOM 247 O GLN A 18 1.894 -1.531 11.402 1.00 74.24 O ATOM 248 CB GLN A 18 3.850 -1.119 8.759 1.00 73.03 C ATOM 249 CG GLN A 18 4.115 -1.550 7.292 1.00 33.30 C ATOM 250 CD GLN A 18 4.815 -0.466 6.507 1.00 52.15 C ATOM 251 OE1 GLN A 18 6.017 -0.559 6.312 1.00 25.31 O ATOM 252 NE2 GLN A 18 4.090 0.576 6.042 1.00 60.23 N ATOM 0 H GLN A 18 1.135 -2.160 9.416 1.00 33.12 H new ATOM 0 HA GLN A 18 3.909 -3.116 9.596 1.00 53.51 H new ATOM 0 HB2 GLN A 18 3.180 -0.259 8.767 1.00 73.03 H new ATOM 0 HB3 GLN A 18 4.786 -0.798 9.215 1.00 73.03 H new ATOM 0 HG2 GLN A 18 4.722 -2.455 7.283 1.00 33.30 H new ATOM 0 HG3 GLN A 18 3.169 -1.796 6.809 1.00 33.30 H new ATOM 0 HE21 GLN A 18 3.087 0.621 6.224 1.00 60.23 H new ATOM 0 HE22 GLN A 18 4.546 1.317 5.509 1.00 60.23 H new