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! C(o=-2!,f=-3.9!) USER MOD Single : A 11 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.92) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.296 -1.103 0.577 1.00 23.10 N ATOM 2 CA GLY A 1 3.983 -1.685 -0.578 1.00 31.12 C ATOM 3 C GLY A 1 3.946 -3.200 -0.724 1.00 60.32 C ATOM 4 O GLY A 1 4.972 -3.768 -1.065 1.00 54.52 O ATOM 0 H2 GLY A 1 3.398 -0.068 0.556 1.00 23.10 H new ATOM 0 HA2 GLY A 1 3.554 -1.249 -1.480 1.00 31.12 H new ATOM 0 HA3 GLY A 1 5.027 -1.376 -0.540 1.00 31.12 H new ATOM 8 N ALA A 2 2.794 -3.883 -0.514 1.00 10.32 N ATOM 9 CA ALA A 2 2.672 -5.316 -0.787 1.00 50.14 C ATOM 10 C ALA A 2 1.274 -5.553 -1.327 1.00 52.30 C ATOM 11 O ALA A 2 0.582 -4.580 -1.584 1.00 21.03 O ATOM 12 CB ALA A 2 2.981 -6.102 0.512 1.00 64.54 C ATOM 0 H ALA A 2 1.941 -3.454 -0.156 1.00 10.32 H new ATOM 0 HA ALA A 2 3.384 -5.668 -1.533 1.00 50.14 H new ATOM 0 HB1 ALA A 2 2.893 -7.171 0.320 1.00 64.54 H new ATOM 0 HB2 ALA A 2 3.995 -5.875 0.842 1.00 64.54 H new ATOM 0 HB3 ALA A 2 2.273 -5.813 1.289 1.00 64.54 H new ATOM 18 N PHE A 3 0.831 -6.813 -1.530 1.00 10.40 N ATOM 19 CA PHE A 3 -0.455 -7.040 -2.191 1.00 50.14 C ATOM 20 C PHE A 3 -1.642 -6.622 -1.352 1.00 34.13 C ATOM 21 O PHE A 3 -2.670 -6.333 -1.944 1.00 35.24 O ATOM 22 CB PHE A 3 -0.614 -8.529 -2.599 1.00 32.14 C ATOM 23 CG PHE A 3 0.626 -8.979 -3.390 1.00 24.43 C ATOM 24 CD1 PHE A 3 0.862 -8.470 -4.672 1.00 73.02 C ATOM 25 CD2 PHE A 3 1.540 -9.885 -2.837 1.00 45.03 C ATOM 26 CE1 PHE A 3 2.034 -8.798 -5.360 1.00 2.12 C ATOM 27 CE2 PHE A 3 2.709 -10.221 -3.527 1.00 23.22 C ATOM 28 CZ PHE A 3 2.964 -9.667 -4.784 1.00 71.42 C ATOM 0 H PHE A 3 1.332 -7.657 -1.253 1.00 10.40 H new ATOM 0 HA PHE A 3 -0.445 -6.409 -3.080 1.00 50.14 H new ATOM 0 HB2 PHE A 3 -0.737 -9.149 -1.711 1.00 32.14 H new ATOM 0 HB3 PHE A 3 -1.511 -8.657 -3.204 1.00 32.14 H new ATOM 0 HD1 PHE A 3 0.134 -7.819 -5.133 1.00 73.02 H new ATOM 0 HD2 PHE A 3 1.341 -10.327 -1.872 1.00 45.03 H new ATOM 0 HE1 PHE A 3 2.221 -8.379 -6.338 1.00 2.12 H new ATOM 0 HE2 PHE A 3 3.416 -10.910 -3.088 1.00 23.22 H new ATOM 0 HZ PHE A 3 3.876 -9.910 -5.308 1.00 71.42 H new ATOM 38 N VAL A 4 -1.558 -6.590 -0.001 1.00 51.54 N ATOM 39 CA VAL A 4 -2.747 -6.283 0.799 1.00 74.01 C ATOM 40 C VAL A 4 -2.353 -5.765 2.166 1.00 4.11 C ATOM 41 O VAL A 4 -1.287 -6.138 2.631 1.00 40.41 O ATOM 42 CB VAL A 4 -3.643 -7.555 0.894 1.00 71.20 C ATOM 43 CG1 VAL A 4 -2.869 -8.755 1.510 1.00 23.30 C ATOM 44 CG2 VAL A 4 -4.954 -7.296 1.688 1.00 4.43 C ATOM 0 H VAL A 4 -0.708 -6.767 0.534 1.00 51.54 H new ATOM 0 HA VAL A 4 -3.321 -5.493 0.316 1.00 74.01 H new ATOM 0 HB VAL A 4 -3.920 -7.810 -0.129 1.00 71.20 H new ATOM 0 HG11 VAL A 4 -3.525 -9.624 1.561 1.00 23.30 H new ATOM 0 HG12 VAL A 4 -2.005 -8.989 0.888 1.00 23.30 H new ATOM 0 HG13 VAL A 4 -2.534 -8.495 2.514 1.00 23.30 H new ATOM 0 HG21 VAL A 4 -5.543 -8.212 1.726 1.00 4.43 H new ATOM 0 HG22 VAL A 4 -4.709 -6.980 2.702 1.00 4.43 H new ATOM 0 HG23 VAL A 4 -5.530 -6.514 1.194 1.00 4.43 H new ATOM 54 N GLY A 5 -3.184 -4.911 2.817 1.00 42.45 N ATOM 55 CA GLY A 5 -2.855 -4.428 4.155 1.00 21.23 C ATOM 56 C GLY A 5 -3.508 -3.092 4.444 1.00 25.44 C ATOM 57 O GLY A 5 -4.700 -3.083 4.709 1.00 54.54 O ATOM 0 H GLY A 5 -4.062 -4.558 2.437 1.00 42.45 H new ATOM 0 HA2 GLY A 5 -3.179 -5.159 4.896 1.00 21.23 H new ATOM 0 HA3 GLY A 5 -1.773 -4.333 4.252 1.00 21.23 H new ATOM 61 N GLN A 6 -2.758 -1.963 4.406 1.00 54.22 N ATOM 62 CA GLN A 6 -3.313 -0.663 4.808 1.00 73.51 C ATOM 63 C GLN A 6 -2.459 0.430 4.181 1.00 53.02 C ATOM 64 O GLN A 6 -1.336 0.089 3.844 1.00 52.55 O ATOM 65 CB GLN A 6 -3.377 -0.647 6.366 1.00 21.25 C ATOM 66 CG GLN A 6 -1.967 -0.641 7.007 1.00 62.41 C ATOM 67 CD GLN A 6 -1.234 0.667 6.833 1.00 24.23 C ATOM 68 OE1 GLN A 6 -1.881 1.702 6.794 1.00 44.32 O ATOM 69 NE2 GLN A 6 0.115 0.662 6.740 1.00 71.14 N ATOM 0 H GLN A 6 -1.784 -1.933 4.105 1.00 54.22 H new ATOM 0 HA GLN A 6 -4.328 -0.486 4.453 1.00 73.51 H new ATOM 0 HB2 GLN A 6 -3.929 0.233 6.697 1.00 21.25 H new ATOM 0 HB3 GLN A 6 -3.930 -1.519 6.715 1.00 21.25 H new ATOM 0 HG2 GLN A 6 -2.059 -0.858 8.071 1.00 62.41 H new ATOM 0 HG3 GLN A 6 -1.373 -1.443 6.568 1.00 62.41 H new ATOM 0 HE21 GLN A 6 0.625 -0.220 6.776 1.00 71.14 H new ATOM 0 HE22 GLN A 6 0.622 1.541 6.634 1.00 71.14 H new ATOM 78 N PRO A 7 -2.872 1.708 3.963 1.00 62.41 N ATOM 79 CA PRO A 7 -2.048 2.613 3.171 1.00 43.35 C ATOM 80 C PRO A 7 -0.641 2.747 3.705 1.00 14.21 C ATOM 81 O PRO A 7 -0.486 2.909 4.904 1.00 22.54 O ATOM 82 CB PRO A 7 -2.845 3.940 3.284 1.00 21.31 C ATOM 83 CG PRO A 7 -3.757 3.720 4.516 1.00 61.33 C ATOM 84 CD PRO A 7 -4.152 2.228 4.410 1.00 35.34 C ATOM 0 HA PRO A 7 -1.892 2.272 2.147 1.00 43.35 H new ATOM 0 HB2 PRO A 7 -2.182 4.794 3.424 1.00 21.31 H new ATOM 0 HB3 PRO A 7 -3.428 4.134 2.384 1.00 21.31 H new ATOM 0 HG2 PRO A 7 -3.232 3.931 5.447 1.00 61.33 H new ATOM 0 HG3 PRO A 7 -4.632 4.370 4.489 1.00 61.33 H new ATOM 0 HD2 PRO A 7 -4.473 1.805 5.362 1.00 35.34 H new ATOM 0 HD3 PRO A 7 -4.955 2.051 3.695 1.00 35.34 H new ATOM 92 N GLU A 8 0.396 2.682 2.836 1.00 2.51 N ATOM 93 CA GLU A 8 1.770 2.781 3.325 1.00 23.13 C ATOM 94 C GLU A 8 2.021 4.213 3.740 1.00 71.34 C ATOM 95 O GLU A 8 2.319 4.436 4.903 1.00 64.32 O ATOM 96 CB GLU A 8 2.806 2.283 2.273 1.00 31.23 C ATOM 97 CG GLU A 8 2.683 0.748 2.070 1.00 4.03 C ATOM 98 CD GLU A 8 3.505 0.189 0.929 1.00 62.43 C ATOM 99 OE1 GLU A 8 4.309 0.909 0.360 1.00 10.13 O ATOM 0 H GLU A 8 0.302 2.565 1.827 1.00 2.51 H new ATOM 0 HA GLU A 8 1.898 2.125 4.186 1.00 23.13 H new ATOM 0 HB2 GLU A 8 2.644 2.795 1.324 1.00 31.23 H new ATOM 0 HB3 GLU A 8 3.815 2.532 2.602 1.00 31.23 H new ATOM 0 HG2 GLU A 8 2.981 0.249 2.992 1.00 4.03 H new ATOM 0 HG3 GLU A 8 1.635 0.502 1.899 1.00 4.03 H new ATOM 106 N ALA A 9 1.900 5.197 2.818 1.00 73.23 N ATOM 107 CA ALA A 9 2.112 6.594 3.199 1.00 64.14 C ATOM 108 C ALA A 9 0.830 7.157 3.773 1.00 53.01 C ATOM 109 O ALA A 9 0.834 7.547 4.930 1.00 3.44 O ATOM 110 CB ALA A 9 2.609 7.449 2.001 1.00 4.24 C ATOM 0 H ALA A 9 1.664 5.047 1.837 1.00 73.23 H new ATOM 0 HA ALA A 9 2.894 6.631 3.958 1.00 64.14 H new ATOM 0 HB1 ALA A 9 2.754 8.480 2.325 1.00 4.24 H new ATOM 0 HB2 ALA A 9 3.554 7.047 1.634 1.00 4.24 H new ATOM 0 HB3 ALA A 9 1.868 7.421 1.202 1.00 4.24 H new ATOM 116 N VAL A 10 -0.266 7.198 2.979 1.00 14.13 N ATOM 117 CA VAL A 10 -1.529 7.785 3.443 1.00 63.40 C ATOM 118 C VAL A 10 -2.608 7.574 2.396 1.00 1.12 C ATOM 119 O VAL A 10 -3.660 7.053 2.735 1.00 64.31 O ATOM 120 CB VAL A 10 -1.427 9.284 3.874 1.00 32.41 C ATOM 121 CG1 VAL A 10 -0.768 10.200 2.806 1.00 10.03 C ATOM 122 CG2 VAL A 10 -2.818 9.848 4.281 1.00 62.23 C ATOM 0 H VAL A 10 -0.294 6.834 2.026 1.00 14.13 H new ATOM 0 HA VAL A 10 -1.798 7.258 4.358 1.00 63.40 H new ATOM 0 HB VAL A 10 -0.766 9.292 4.740 1.00 32.41 H new ATOM 0 HG11 VAL A 10 -0.733 11.224 3.177 1.00 10.03 H new ATOM 0 HG12 VAL A 10 0.245 9.852 2.603 1.00 10.03 H new ATOM 0 HG13 VAL A 10 -1.353 10.167 1.887 1.00 10.03 H new ATOM 0 HG21 VAL A 10 -2.715 10.892 4.576 1.00 62.23 H new ATOM 0 HG22 VAL A 10 -3.502 9.775 3.435 1.00 62.23 H new ATOM 0 HG23 VAL A 10 -3.213 9.272 5.118 1.00 62.23 H new ATOM 132 N ASN A 11 -2.369 7.944 1.115 1.00 51.31 N ATOM 133 CA ASN A 11 -3.324 7.602 0.062 1.00 24.55 C ATOM 134 C ASN A 11 -3.126 6.123 -0.180 1.00 64.54 C ATOM 135 O ASN A 11 -1.980 5.719 -0.056 1.00 73.53 O ATOM 136 CB ASN A 11 -3.030 8.436 -1.219 1.00 45.22 C ATOM 137 CG ASN A 11 -4.004 8.187 -2.346 1.00 0.14 C ATOM 138 OD1 ASN A 11 -4.854 9.031 -2.587 1.00 63.12 O ATOM 139 ND2 ASN A 11 -3.916 7.042 -3.057 1.00 32.23 N ATOM 0 H ASN A 11 -1.548 8.462 0.803 1.00 51.31 H new ATOM 0 HA ASN A 11 -4.354 7.823 0.340 1.00 24.55 H new ATOM 0 HB2 ASN A 11 -3.048 9.495 -0.963 1.00 45.22 H new ATOM 0 HB3 ASN A 11 -2.022 8.209 -1.566 1.00 45.22 H new ATOM 0 HD21 ASN A 11 -4.570 6.863 -3.819 1.00 32.23 H new ATOM 0 HD22 ASN A 11 -3.195 6.356 -2.832 1.00 32.23 H new ATOM 146 N PRO A 12 -4.130 5.270 -0.505 1.00 25.13 N ATOM 147 CA PRO A 12 -3.845 3.853 -0.708 1.00 53.55 C ATOM 148 C PRO A 12 -3.083 3.607 -1.992 1.00 42.00 C ATOM 149 O PRO A 12 -3.650 3.082 -2.938 1.00 61.45 O ATOM 150 CB PRO A 12 -5.289 3.289 -0.701 1.00 64.45 C ATOM 151 CG PRO A 12 -6.127 4.450 -1.284 1.00 54.31 C ATOM 152 CD PRO A 12 -5.521 5.693 -0.594 1.00 33.31 C ATOM 0 HA PRO A 12 -3.192 3.387 0.030 1.00 53.55 H new ATOM 0 HB2 PRO A 12 -5.372 2.388 -1.309 1.00 64.45 H new ATOM 0 HB3 PRO A 12 -5.613 3.025 0.306 1.00 64.45 H new ATOM 0 HG2 PRO A 12 -6.039 4.507 -2.369 1.00 54.31 H new ATOM 0 HG3 PRO A 12 -7.187 4.338 -1.056 1.00 54.31 H new ATOM 0 HD2 PRO A 12 -5.645 6.601 -1.184 1.00 33.31 H new ATOM 0 HD3 PRO A 12 -5.963 5.886 0.384 1.00 33.31 H new ATOM 160 N LEU A 13 -1.779 3.973 -2.027 1.00 63.41 N ATOM 161 CA LEU A 13 -0.927 3.606 -3.155 1.00 25.31 C ATOM 162 C LEU A 13 -0.423 2.205 -2.878 1.00 25.24 C ATOM 163 O LEU A 13 -0.613 1.338 -3.716 1.00 3.14 O ATOM 164 CB LEU A 13 0.286 4.565 -3.340 1.00 71.34 C ATOM 165 CG LEU A 13 -0.102 6.061 -3.542 1.00 61.32 C ATOM 166 CD1 LEU A 13 1.177 6.947 -3.524 1.00 25.45 C ATOM 167 CD2 LEU A 13 -0.884 6.301 -4.865 1.00 74.10 C ATOM 0 H LEU A 13 -1.313 4.511 -1.297 1.00 63.41 H new ATOM 0 HA LEU A 13 -1.508 3.670 -4.075 1.00 25.31 H new ATOM 0 HB2 LEU A 13 0.934 4.485 -2.467 1.00 71.34 H new ATOM 0 HB3 LEU A 13 0.868 4.234 -4.200 1.00 71.34 H new ATOM 0 HG LEU A 13 -0.762 6.335 -2.719 1.00 61.32 H new ATOM 0 HD11 LEU A 13 0.898 7.991 -3.666 1.00 25.45 H new ATOM 0 HD12 LEU A 13 1.685 6.834 -2.566 1.00 25.45 H new ATOM 0 HD13 LEU A 13 1.845 6.638 -4.328 1.00 25.45 H new ATOM 0 HD21 LEU A 13 -1.129 7.359 -4.956 1.00 74.10 H new ATOM 0 HD22 LEU A 13 -0.268 5.997 -5.712 1.00 74.10 H new ATOM 0 HD23 LEU A 13 -1.803 5.715 -4.856 1.00 74.10 H new ATOM 179 N GLY A 14 0.220 1.978 -1.705 1.00 23.44 N ATOM 180 CA GLY A 14 0.758 0.662 -1.373 1.00 21.54 C ATOM 181 C GLY A 14 -0.035 0.071 -0.233 1.00 4.32 C ATOM 182 O GLY A 14 -0.699 0.821 0.463 1.00 12.43 O ATOM 0 H GLY A 14 0.371 2.689 -0.990 1.00 23.44 H new ATOM 0 HA2 GLY A 14 0.709 0.007 -2.243 1.00 21.54 H new ATOM 0 HA3 GLY A 14 1.809 0.746 -1.095 1.00 21.54 H new ATOM 186 N ARG A 15 0.040 -1.268 -0.039 1.00 5.13 N ATOM 187 CA ARG A 15 -0.728 -1.944 1.004 1.00 34.12 C ATOM 188 C ARG A 15 0.141 -2.887 1.828 1.00 42.32 C ATOM 189 O ARG A 15 0.242 -4.045 1.454 1.00 11.21 O ATOM 190 CB ARG A 15 -1.908 -2.719 0.344 1.00 1.23 C ATOM 191 CG ARG A 15 -2.850 -1.848 -0.540 1.00 14.14 C ATOM 192 CD ARG A 15 -2.412 -1.750 -2.031 1.00 2.40 C ATOM 193 NE ARG A 15 -2.499 -3.047 -2.713 1.00 40.11 N ATOM 194 CZ ARG A 15 -3.606 -3.544 -3.231 1.00 70.45 C ATOM 195 NH1 ARG A 15 -4.778 -2.954 -3.150 1.00 43.14 N ATOM 196 NH2 ARG A 15 -3.541 -4.693 -3.866 1.00 71.35 N ATOM 0 H ARG A 15 0.627 -1.889 -0.596 1.00 5.13 H new ATOM 0 HA ARG A 15 -1.118 -1.192 1.691 1.00 34.12 H new ATOM 0 HB2 ARG A 15 -1.499 -3.522 -0.268 1.00 1.23 H new ATOM 0 HB3 ARG A 15 -2.501 -3.187 1.130 1.00 1.23 H new ATOM 0 HG2 ARG A 15 -3.858 -2.261 -0.495 1.00 14.14 H new ATOM 0 HG3 ARG A 15 -2.898 -0.843 -0.120 1.00 14.14 H new ATOM 0 HD2 ARG A 15 -3.041 -1.025 -2.547 1.00 2.40 H new ATOM 0 HD3 ARG A 15 -1.388 -1.379 -2.085 1.00 2.40 H new ATOM 0 HE ARG A 15 -1.646 -3.601 -2.792 1.00 40.11 H new ATOM 0 HH11 ARG A 15 -4.867 -2.061 -2.665 1.00 43.14 H new ATOM 0 HH12 ARG A 15 -5.598 -3.389 -3.572 1.00 43.14 H new ATOM 0 HH21 ARG A 15 -2.649 -5.180 -3.950 1.00 71.35 H new ATOM 0 HH22 ARG A 15 -4.383 -5.098 -4.275 1.00 71.35 H new ATOM 210 N GLU A 16 0.761 -2.433 2.952 1.00 74.25 N ATOM 211 CA GLU A 16 1.474 -3.337 3.869 1.00 73.42 C ATOM 212 C GLU A 16 0.956 -3.104 5.271 1.00 33.32 C ATOM 213 O GLU A 16 0.786 -1.944 5.608 1.00 24.41 O ATOM 214 CB GLU A 16 2.999 -3.039 3.990 1.00 35.41 C ATOM 215 CG GLU A 16 3.858 -3.740 2.911 1.00 34.02 C ATOM 216 CD GLU A 16 5.248 -3.156 2.865 1.00 53.42 C ATOM 217 OE1 GLU A 16 5.887 -3.054 3.947 1.00 34.24 O ATOM 218 OE2 GLU A 16 5.713 -2.792 1.751 1.00 10.52 O ATOM 0 H GLU A 16 0.776 -1.453 3.234 1.00 74.25 H new ATOM 0 HA GLU A 16 1.316 -4.339 3.471 1.00 73.42 H new ATOM 0 HB2 GLU A 16 3.156 -1.962 3.924 1.00 35.41 H new ATOM 0 HB3 GLU A 16 3.344 -3.351 4.976 1.00 35.41 H new ATOM 0 HG2 GLU A 16 3.915 -4.808 3.123 1.00 34.02 H new ATOM 0 HG3 GLU A 16 3.382 -3.633 1.936 1.00 34.02 H new ATOM 225 N ILE A 17 0.760 -4.160 6.101 1.00 42.11 N ATOM 226 CA ILE A 17 0.527 -3.939 7.528 1.00 1.43 C ATOM 227 C ILE A 17 1.875 -3.645 8.147 1.00 2.41 C ATOM 228 O ILE A 17 2.837 -4.287 7.755 1.00 54.04 O ATOM 229 CB ILE A 17 -0.230 -5.074 8.289 1.00 0.33 C ATOM 230 CG1 ILE A 17 0.481 -6.462 8.192 1.00 44.11 C ATOM 231 CG2 ILE A 17 -1.699 -5.149 7.785 1.00 3.53 C ATOM 232 CD1 ILE A 17 -0.064 -7.513 9.197 1.00 24.15 C ATOM 0 H ILE A 17 0.760 -5.137 5.808 1.00 42.11 H new ATOM 0 HA ILE A 17 -0.166 -3.103 7.625 1.00 1.43 H new ATOM 0 HB ILE A 17 -0.224 -4.819 9.349 1.00 0.33 H new ATOM 0 HG12 ILE A 17 0.368 -6.848 7.179 1.00 44.11 H new ATOM 0 HG13 ILE A 17 1.549 -6.326 8.365 1.00 44.11 H new ATOM 0 HG21 ILE A 17 -2.226 -5.941 8.317 1.00 3.53 H new ATOM 0 HG22 ILE A 17 -2.196 -4.196 7.968 1.00 3.53 H new ATOM 0 HG23 ILE A 17 -1.706 -5.362 6.716 1.00 3.53 H new ATOM 0 HD11 ILE A 17 0.477 -8.451 9.071 1.00 24.15 H new ATOM 0 HD12 ILE A 17 0.073 -7.148 10.215 1.00 24.15 H new ATOM 0 HD13 ILE A 17 -1.125 -7.678 9.011 1.00 24.15 H new ATOM 244 N GLN A 18 1.976 -2.672 9.087 1.00 13.32 N ATOM 245 CA GLN A 18 3.274 -2.299 9.649 1.00 64.14 C ATOM 246 C GLN A 18 3.081 -1.824 11.072 1.00 73.12 C ATOM 247 O GLN A 18 1.954 -1.523 11.432 1.00 42.43 O ATOM 248 CB GLN A 18 3.922 -1.164 8.805 1.00 31.30 C ATOM 249 CG GLN A 18 4.186 -1.598 7.338 1.00 10.02 C ATOM 250 CD GLN A 18 4.894 -0.519 6.554 1.00 64.23 C ATOM 251 OE1 GLN A 18 6.101 -0.603 6.390 1.00 51.40 O ATOM 252 NE2 GLN A 18 4.171 0.508 6.055 1.00 21.22 N ATOM 0 H GLN A 18 1.184 -2.147 9.458 1.00 13.32 H new ATOM 0 HA GLN A 18 3.933 -3.167 9.633 1.00 64.14 H new ATOM 0 HB2 GLN A 18 3.269 -0.291 8.811 1.00 31.30 H new ATOM 0 HB3 GLN A 18 4.862 -0.862 9.267 1.00 31.30 H new ATOM 0 HG2 GLN A 18 4.787 -2.507 7.330 1.00 10.02 H new ATOM 0 HG3 GLN A 18 3.239 -1.838 6.854 1.00 10.02 H new ATOM 0 HE21 GLN A 18 3.164 0.546 6.211 1.00 21.22 H new ATOM 0 HE22 GLN A 18 4.633 1.245 5.522 1.00 21.22 H new