USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 132 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= -2.29! C(o=-2.3!,f=-1.8!) USER MOD Single : A 11 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.9) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.420 -1.050 0.630 1.00 64.01 N ATOM 2 CA GLY A 1 4.156 -1.620 -0.499 1.00 31.24 C ATOM 3 C GLY A 1 4.082 -3.133 -0.628 1.00 65.42 C ATOM 4 O GLY A 1 5.120 -3.758 -0.777 1.00 35.31 O ATOM 0 H2 GLY A 1 3.532 -0.016 0.631 1.00 64.01 H new ATOM 0 HA2 GLY A 1 3.778 -1.175 -1.419 1.00 31.24 H new ATOM 0 HA3 GLY A 1 5.203 -1.330 -0.412 1.00 31.24 H new ATOM 8 N ALA A 2 2.873 -3.743 -0.607 1.00 35.33 N ATOM 9 CA ALA A 2 2.719 -5.182 -0.827 1.00 35.12 C ATOM 10 C ALA A 2 1.304 -5.441 -1.309 1.00 3.41 C ATOM 11 O ALA A 2 0.573 -4.483 -1.508 1.00 52.00 O ATOM 12 CB ALA A 2 3.058 -5.957 0.472 1.00 32.11 C ATOM 0 H ALA A 2 1.995 -3.251 -0.439 1.00 35.33 H new ATOM 0 HA ALA A 2 3.412 -5.537 -1.590 1.00 35.12 H new ATOM 0 HB1 ALA A 2 2.941 -7.027 0.299 1.00 32.11 H new ATOM 0 HB2 ALA A 2 4.087 -5.747 0.763 1.00 32.11 H new ATOM 0 HB3 ALA A 2 2.385 -5.643 1.269 1.00 32.11 H new ATOM 18 N PHE A 3 0.895 -6.711 -1.528 1.00 51.21 N ATOM 19 CA PHE A 3 -0.414 -6.966 -2.129 1.00 23.22 C ATOM 20 C PHE A 3 -1.576 -6.510 -1.272 1.00 71.04 C ATOM 21 O PHE A 3 -2.602 -6.189 -1.851 1.00 2.31 O ATOM 22 CB PHE A 3 -0.603 -8.475 -2.451 1.00 32.31 C ATOM 23 CG PHE A 3 0.576 -8.983 -3.300 1.00 61.10 C ATOM 24 CD1 PHE A 3 0.723 -8.548 -4.622 1.00 0.14 C ATOM 25 CD2 PHE A 3 1.519 -9.871 -2.765 1.00 0.13 C ATOM 26 CE1 PHE A 3 1.831 -8.943 -5.380 1.00 11.41 C ATOM 27 CE2 PHE A 3 2.623 -10.273 -3.524 1.00 73.31 C ATOM 28 CZ PHE A 3 2.786 -9.801 -4.829 1.00 71.32 C ATOM 0 H PHE A 3 1.439 -7.544 -1.303 1.00 51.21 H new ATOM 0 HA PHE A 3 -0.421 -6.376 -3.046 1.00 23.22 H new ATOM 0 HB2 PHE A 3 -0.669 -9.047 -1.526 1.00 32.31 H new ATOM 0 HB3 PHE A 3 -1.540 -8.627 -2.987 1.00 32.31 H new ATOM 0 HD1 PHE A 3 -0.024 -7.903 -5.060 1.00 0.14 H new ATOM 0 HD2 PHE A 3 1.393 -10.247 -1.761 1.00 0.13 H new ATOM 0 HE1 PHE A 3 1.948 -8.584 -6.392 1.00 11.41 H new ATOM 0 HE2 PHE A 3 3.351 -10.949 -3.101 1.00 73.31 H new ATOM 0 HZ PHE A 3 3.647 -10.098 -5.409 1.00 71.32 H new ATOM 38 N VAL A 4 -1.472 -6.486 0.079 1.00 45.22 N ATOM 39 CA VAL A 4 -2.652 -6.182 0.896 1.00 61.22 C ATOM 40 C VAL A 4 -2.259 -5.646 2.256 1.00 31.21 C ATOM 41 O VAL A 4 -1.187 -6.001 2.721 1.00 54.52 O ATOM 42 CB VAL A 4 -3.530 -7.465 1.013 1.00 23.40 C ATOM 43 CG1 VAL A 4 -2.745 -8.638 1.662 1.00 41.41 C ATOM 44 CG2 VAL A 4 -4.849 -7.207 1.793 1.00 60.20 C ATOM 0 H VAL A 4 -0.615 -6.667 0.602 1.00 45.22 H new ATOM 0 HA VAL A 4 -3.233 -5.397 0.412 1.00 61.22 H new ATOM 0 HB VAL A 4 -3.795 -7.747 -0.006 1.00 23.40 H new ATOM 0 HG11 VAL A 4 -3.389 -9.515 1.727 1.00 41.41 H new ATOM 0 HG12 VAL A 4 -1.872 -8.873 1.053 1.00 41.41 H new ATOM 0 HG13 VAL A 4 -2.422 -8.350 2.662 1.00 41.41 H new ATOM 0 HG21 VAL A 4 -5.426 -8.130 1.848 1.00 60.20 H new ATOM 0 HG22 VAL A 4 -4.615 -6.865 2.801 1.00 60.20 H new ATOM 0 HG23 VAL A 4 -5.433 -6.444 1.278 1.00 60.20 H new ATOM 54 N GLY A 5 -3.100 -4.799 2.903 1.00 41.13 N ATOM 55 CA GLY A 5 -2.778 -4.300 4.236 1.00 21.14 C ATOM 56 C GLY A 5 -3.417 -2.950 4.493 1.00 21.22 C ATOM 57 O GLY A 5 -4.625 -2.919 4.671 1.00 24.25 O ATOM 0 H GLY A 5 -3.984 -4.462 2.522 1.00 41.13 H new ATOM 0 HA2 GLY A 5 -3.120 -5.014 4.985 1.00 21.14 H new ATOM 0 HA3 GLY A 5 -1.696 -4.218 4.344 1.00 21.14 H new ATOM 61 N GLN A 6 -2.646 -1.835 4.515 1.00 12.15 N ATOM 62 CA GLN A 6 -3.214 -0.520 4.841 1.00 63.11 C ATOM 63 C GLN A 6 -2.372 0.544 4.159 1.00 13.30 C ATOM 64 O GLN A 6 -1.258 0.187 3.809 1.00 22.11 O ATOM 65 CB GLN A 6 -3.320 -0.431 6.395 1.00 43.10 C ATOM 66 CG GLN A 6 -1.953 -0.454 7.129 1.00 44.53 C ATOM 67 CD GLN A 6 -1.051 0.698 6.755 1.00 53.12 C ATOM 68 OE1 GLN A 6 0.006 0.470 6.186 1.00 22.11 O ATOM 69 NE2 GLN A 6 -1.438 1.955 7.069 1.00 51.24 N ATOM 0 H GLN A 6 -1.646 -1.827 4.313 1.00 12.15 H new ATOM 0 HA GLN A 6 -4.225 -0.361 4.465 1.00 63.11 H new ATOM 0 HB2 GLN A 6 -3.846 0.486 6.660 1.00 43.10 H new ATOM 0 HB3 GLN A 6 -3.927 -1.262 6.755 1.00 43.10 H new ATOM 0 HG2 GLN A 6 -2.127 -0.435 8.205 1.00 44.53 H new ATOM 0 HG3 GLN A 6 -1.444 -1.392 6.905 1.00 44.53 H new ATOM 0 HE21 GLN A 6 -2.327 2.111 7.544 1.00 51.24 H new ATOM 0 HE22 GLN A 6 -0.841 2.747 6.831 1.00 51.24 H new ATOM 78 N PRO A 7 -2.785 1.816 3.901 1.00 15.53 N ATOM 79 CA PRO A 7 -1.941 2.702 3.111 1.00 14.14 C ATOM 80 C PRO A 7 -0.549 2.840 3.682 1.00 61.25 C ATOM 81 O PRO A 7 -0.432 3.101 4.868 1.00 34.14 O ATOM 82 CB PRO A 7 -2.729 4.036 3.201 1.00 15.31 C ATOM 83 CG PRO A 7 -3.674 3.833 4.408 1.00 51.21 C ATOM 84 CD PRO A 7 -4.081 2.345 4.298 1.00 71.34 C ATOM 0 HA PRO A 7 -1.769 2.346 2.095 1.00 14.14 H new ATOM 0 HB2 PRO A 7 -2.062 4.884 3.355 1.00 15.31 H new ATOM 0 HB3 PRO A 7 -3.287 4.232 2.286 1.00 15.31 H new ATOM 0 HG2 PRO A 7 -3.171 4.043 5.352 1.00 51.21 H new ATOM 0 HG3 PRO A 7 -4.541 4.492 4.355 1.00 51.21 H new ATOM 0 HD2 PRO A 7 -4.440 1.930 5.240 1.00 71.34 H new ATOM 0 HD3 PRO A 7 -4.859 2.170 3.555 1.00 71.34 H new ATOM 92 N GLU A 8 0.514 2.676 2.860 1.00 52.31 N ATOM 93 CA GLU A 8 1.871 2.801 3.387 1.00 54.54 C ATOM 94 C GLU A 8 2.101 4.251 3.746 1.00 72.40 C ATOM 95 O GLU A 8 2.412 4.525 4.895 1.00 41.51 O ATOM 96 CB GLU A 8 2.946 2.289 2.383 1.00 12.24 C ATOM 97 CG GLU A 8 2.861 0.746 2.216 1.00 53.14 C ATOM 98 CD GLU A 8 3.701 0.196 1.084 1.00 14.31 C ATOM 99 OE1 GLU A 8 4.589 0.888 0.612 1.00 53.23 O ATOM 0 H GLU A 8 0.453 2.464 1.864 1.00 52.31 H new ATOM 0 HA GLU A 8 1.971 2.173 4.272 1.00 54.54 H new ATOM 0 HB2 GLU A 8 2.805 2.772 1.416 1.00 12.24 H new ATOM 0 HB3 GLU A 8 3.939 2.566 2.735 1.00 12.24 H new ATOM 0 HG2 GLU A 8 3.173 0.274 3.147 1.00 53.14 H new ATOM 0 HG3 GLU A 8 1.821 0.467 2.050 1.00 53.14 H new ATOM 106 N ALA A 9 1.945 5.194 2.787 1.00 73.20 N ATOM 107 CA ALA A 9 2.148 6.609 3.103 1.00 41.35 C ATOM 108 C ALA A 9 0.878 7.186 3.692 1.00 55.43 C ATOM 109 O ALA A 9 0.915 7.627 4.830 1.00 12.40 O ATOM 110 CB ALA A 9 2.596 7.416 1.854 1.00 34.03 C ATOM 0 H ALA A 9 1.687 5.000 1.819 1.00 73.20 H new ATOM 0 HA ALA A 9 2.950 6.686 3.837 1.00 41.35 H new ATOM 0 HB1 ALA A 9 2.737 8.462 2.128 1.00 34.03 H new ATOM 0 HB2 ALA A 9 3.535 7.010 1.476 1.00 34.03 H new ATOM 0 HB3 ALA A 9 1.832 7.343 1.080 1.00 34.03 H new ATOM 116 N VAL A 10 -0.243 7.182 2.933 1.00 33.14 N ATOM 117 CA VAL A 10 -1.494 7.789 3.403 1.00 41.13 C ATOM 118 C VAL A 10 -2.598 7.540 2.391 1.00 62.31 C ATOM 119 O VAL A 10 -3.649 7.054 2.779 1.00 54.15 O ATOM 120 CB VAL A 10 -1.382 9.305 3.769 1.00 4.31 C ATOM 121 CG1 VAL A 10 -0.764 10.176 2.641 1.00 0.02 C ATOM 122 CG2 VAL A 10 -2.760 9.883 4.198 1.00 63.31 C ATOM 0 H VAL A 10 -0.299 6.768 2.003 1.00 33.14 H new ATOM 0 HA VAL A 10 -1.740 7.299 4.345 1.00 41.13 H new ATOM 0 HB VAL A 10 -0.692 9.351 4.612 1.00 4.31 H new ATOM 0 HG11 VAL A 10 -0.718 11.215 2.967 1.00 0.02 H new ATOM 0 HG12 VAL A 10 0.242 9.821 2.417 1.00 0.02 H new ATOM 0 HG13 VAL A 10 -1.382 10.104 1.746 1.00 0.02 H new ATOM 0 HG21 VAL A 10 -2.650 10.939 4.446 1.00 63.31 H new ATOM 0 HG22 VAL A 10 -3.471 9.775 3.379 1.00 63.31 H new ATOM 0 HG23 VAL A 10 -3.126 9.341 5.070 1.00 63.31 H new ATOM 132 N ASN A 11 -2.384 7.843 1.088 1.00 11.03 N ATOM 133 CA ASN A 11 -3.364 7.467 0.070 1.00 42.21 C ATOM 134 C ASN A 11 -3.130 5.993 -0.180 1.00 43.50 C ATOM 135 O ASN A 11 -1.970 5.622 -0.093 1.00 52.35 O ATOM 136 CB ASN A 11 -3.138 8.312 -1.216 1.00 32.22 C ATOM 137 CG ASN A 11 -4.153 8.053 -2.305 1.00 31.31 C ATOM 138 OD1 ASN A 11 -5.023 8.885 -2.512 1.00 71.51 O ATOM 139 ND2 ASN A 11 -4.079 6.910 -3.022 1.00 53.33 N ATOM 0 H ASN A 11 -1.562 8.333 0.735 1.00 11.03 H new ATOM 0 HA ASN A 11 -4.392 7.651 0.383 1.00 42.21 H new ATOM 0 HB2 ASN A 11 -3.163 9.370 -0.953 1.00 32.22 H new ATOM 0 HB3 ASN A 11 -2.141 8.104 -1.605 1.00 32.22 H new ATOM 0 HD21 ASN A 11 -4.761 6.725 -3.758 1.00 53.33 H new ATOM 0 HD22 ASN A 11 -3.342 6.233 -2.827 1.00 53.33 H new ATOM 146 N PRO A 12 -4.120 5.111 -0.473 1.00 64.23 N ATOM 147 CA PRO A 12 -3.805 3.701 -0.690 1.00 20.21 C ATOM 148 C PRO A 12 -3.057 3.475 -1.985 1.00 71.41 C ATOM 149 O PRO A 12 -3.634 2.970 -2.935 1.00 41.35 O ATOM 150 CB PRO A 12 -5.233 3.099 -0.656 1.00 3.34 C ATOM 151 CG PRO A 12 -6.116 4.243 -1.203 1.00 23.45 C ATOM 152 CD PRO A 12 -5.525 5.495 -0.514 1.00 41.14 C ATOM 0 HA PRO A 12 -3.127 3.250 0.034 1.00 20.21 H new ATOM 0 HB2 PRO A 12 -5.307 2.204 -1.274 1.00 3.34 H new ATOM 0 HB3 PRO A 12 -5.525 2.814 0.355 1.00 3.34 H new ATOM 0 HG2 PRO A 12 -6.058 4.314 -2.289 1.00 23.45 H new ATOM 0 HG3 PRO A 12 -7.166 4.100 -0.949 1.00 23.45 H new ATOM 0 HD2 PRO A 12 -5.693 6.407 -1.088 1.00 41.14 H new ATOM 0 HD3 PRO A 12 -5.942 5.662 0.479 1.00 41.14 H new ATOM 160 N LEU A 13 -1.749 3.826 -2.018 1.00 5.22 N ATOM 161 CA LEU A 13 -0.900 3.476 -3.154 1.00 74.24 C ATOM 162 C LEU A 13 -0.317 2.110 -2.857 1.00 21.12 C ATOM 163 O LEU A 13 -0.510 1.207 -3.657 1.00 71.54 O ATOM 164 CB LEU A 13 0.238 4.511 -3.394 1.00 72.23 C ATOM 165 CG LEU A 13 -0.263 5.973 -3.595 1.00 13.40 C ATOM 166 CD1 LEU A 13 0.947 6.949 -3.640 1.00 12.12 C ATOM 167 CD2 LEU A 13 -1.114 6.140 -4.885 1.00 34.10 C ATOM 0 H LEU A 13 -1.276 4.343 -1.277 1.00 5.22 H new ATOM 0 HA LEU A 13 -1.496 3.473 -4.067 1.00 74.24 H new ATOM 0 HB2 LEU A 13 0.922 4.486 -2.546 1.00 72.23 H new ATOM 0 HB3 LEU A 13 0.809 4.210 -4.272 1.00 72.23 H new ATOM 0 HG LEU A 13 -0.905 6.209 -2.746 1.00 13.40 H new ATOM 0 HD11 LEU A 13 0.587 7.968 -3.781 1.00 12.12 H new ATOM 0 HD12 LEU A 13 1.501 6.886 -2.703 1.00 12.12 H new ATOM 0 HD13 LEU A 13 1.602 6.678 -4.468 1.00 12.12 H new ATOM 0 HD21 LEU A 13 -1.437 7.177 -4.976 1.00 34.10 H new ATOM 0 HD22 LEU A 13 -0.514 5.869 -5.754 1.00 34.10 H new ATOM 0 HD23 LEU A 13 -1.988 5.491 -4.831 1.00 34.10 H new ATOM 179 N GLY A 14 0.390 1.943 -1.711 1.00 64.44 N ATOM 180 CA GLY A 14 0.969 0.651 -1.351 1.00 43.43 C ATOM 181 C GLY A 14 0.176 0.073 -0.204 1.00 14.04 C ATOM 182 O GLY A 14 -0.272 0.852 0.623 1.00 42.05 O ATOM 0 H GLY A 14 0.564 2.687 -1.035 1.00 64.44 H new ATOM 0 HA2 GLY A 14 0.947 -0.025 -2.206 1.00 43.43 H new ATOM 0 HA3 GLY A 14 2.014 0.771 -1.066 1.00 43.43 H new ATOM 186 N ARG A 15 -0.003 -1.269 -0.141 1.00 23.12 N ATOM 187 CA ARG A 15 -0.766 -1.889 0.939 1.00 70.14 C ATOM 188 C ARG A 15 0.085 -2.890 1.708 1.00 44.42 C ATOM 189 O ARG A 15 0.139 -4.038 1.298 1.00 63.45 O ATOM 190 CB ARG A 15 -2.025 -2.579 0.337 1.00 22.12 C ATOM 191 CG ARG A 15 -2.986 -1.626 -0.436 1.00 12.43 C ATOM 192 CD ARG A 15 -2.604 -1.393 -1.928 1.00 33.35 C ATOM 193 NE ARG A 15 -2.503 -2.660 -2.665 1.00 33.25 N ATOM 194 CZ ARG A 15 -3.532 -3.325 -3.156 1.00 42.24 C ATOM 195 NH1 ARG A 15 -4.781 -2.939 -3.026 1.00 72.35 N ATOM 196 NH2 ARG A 15 -3.301 -4.439 -3.814 1.00 2.23 N ATOM 0 H ARG A 15 0.372 -1.927 -0.825 1.00 23.12 H new ATOM 0 HA ARG A 15 -1.076 -1.119 1.646 1.00 70.14 H new ATOM 0 HB2 ARG A 15 -1.700 -3.371 -0.338 1.00 22.12 H new ATOM 0 HB3 ARG A 15 -2.581 -3.057 1.144 1.00 22.12 H new ATOM 0 HG2 ARG A 15 -3.995 -2.035 -0.392 1.00 12.43 H new ATOM 0 HG3 ARG A 15 -3.010 -0.663 0.074 1.00 12.43 H new ATOM 0 HD2 ARG A 15 -3.351 -0.755 -2.400 1.00 33.35 H new ATOM 0 HD3 ARG A 15 -1.653 -0.863 -1.982 1.00 33.35 H new ATOM 0 HE ARG A 15 -1.573 -3.053 -2.807 1.00 33.25 H new ATOM 0 HH11 ARG A 15 -4.999 -2.080 -2.522 1.00 72.35 H new ATOM 0 HH12 ARG A 15 -5.532 -3.499 -3.430 1.00 72.35 H new ATOM 0 HH21 ARG A 15 -2.344 -4.771 -3.935 1.00 2.23 H new ATOM 0 HH22 ARG A 15 -4.079 -4.972 -4.203 1.00 2.23 H new ATOM 210 N GLU A 16 0.739 -2.486 2.830 1.00 32.12 N ATOM 211 CA GLU A 16 1.411 -3.436 3.732 1.00 42.52 C ATOM 212 C GLU A 16 0.775 -3.309 5.096 1.00 42.11 C ATOM 213 O GLU A 16 0.245 -2.245 5.368 1.00 43.33 O ATOM 214 CB GLU A 16 2.908 -3.088 3.988 1.00 65.33 C ATOM 215 CG GLU A 16 3.870 -3.689 2.938 1.00 62.10 C ATOM 216 CD GLU A 16 5.238 -3.065 3.054 1.00 43.25 C ATOM 217 OE1 GLU A 16 5.858 -3.190 4.145 1.00 33.02 O ATOM 218 OE2 GLU A 16 5.705 -2.442 2.062 1.00 32.33 O ATOM 0 H GLU A 16 0.810 -1.512 3.123 1.00 32.12 H new ATOM 0 HA GLU A 16 1.325 -4.417 3.264 1.00 42.52 H new ATOM 0 HB2 GLU A 16 3.024 -2.004 3.997 1.00 65.33 H new ATOM 0 HB3 GLU A 16 3.192 -3.447 4.977 1.00 65.33 H new ATOM 0 HG2 GLU A 16 3.943 -4.767 3.079 1.00 62.10 H new ATOM 0 HG3 GLU A 16 3.473 -3.524 1.936 1.00 62.10 H new ATOM 225 N ILE A 17 0.868 -4.353 5.959 1.00 31.33 N ATOM 226 CA ILE A 17 0.574 -4.176 7.381 1.00 72.22 C ATOM 227 C ILE A 17 1.902 -3.855 8.027 1.00 21.30 C ATOM 228 O ILE A 17 2.888 -4.437 7.604 1.00 63.54 O ATOM 229 CB ILE A 17 -0.150 -5.373 8.071 1.00 50.01 C ATOM 230 CG1 ILE A 17 0.732 -6.659 8.157 1.00 35.13 C ATOM 231 CG2 ILE A 17 -1.498 -5.635 7.345 1.00 3.30 C ATOM 232 CD1 ILE A 17 0.066 -7.811 8.956 1.00 40.41 C ATOM 0 H ILE A 17 1.139 -5.300 5.692 1.00 31.33 H new ATOM 0 HA ILE A 17 -0.155 -3.375 7.502 1.00 72.22 H new ATOM 0 HB ILE A 17 -0.345 -5.100 9.108 1.00 50.01 H new ATOM 0 HG12 ILE A 17 0.953 -7.007 7.148 1.00 35.13 H new ATOM 0 HG13 ILE A 17 1.685 -6.407 8.623 1.00 35.13 H new ATOM 0 HG21 ILE A 17 -2.011 -6.471 7.821 1.00 3.30 H new ATOM 0 HG22 ILE A 17 -2.123 -4.744 7.405 1.00 3.30 H new ATOM 0 HG23 ILE A 17 -1.307 -5.875 6.299 1.00 3.30 H new ATOM 0 HD11 ILE A 17 0.733 -8.673 8.976 1.00 40.41 H new ATOM 0 HD12 ILE A 17 -0.130 -7.480 9.976 1.00 40.41 H new ATOM 0 HD13 ILE A 17 -0.873 -8.090 8.478 1.00 40.41 H new ATOM 244 N GLN A 18 1.965 -2.930 9.015 1.00 75.41 N ATOM 245 CA GLN A 18 3.257 -2.522 9.568 1.00 53.22 C ATOM 246 C GLN A 18 3.100 -2.176 11.031 1.00 11.31 C ATOM 247 O GLN A 18 1.975 -1.986 11.466 1.00 55.20 O ATOM 248 CB GLN A 18 3.802 -1.293 8.786 1.00 12.52 C ATOM 249 CG GLN A 18 3.969 -1.585 7.270 1.00 64.32 C ATOM 250 CD GLN A 18 4.583 -0.415 6.539 1.00 44.44 C ATOM 251 OE1 GLN A 18 5.757 -0.473 6.207 1.00 75.14 O ATOM 252 NE2 GLN A 18 3.815 0.665 6.271 1.00 42.12 N ATOM 0 H GLN A 18 1.155 -2.469 9.429 1.00 75.41 H new ATOM 0 HA GLN A 18 3.965 -3.345 9.471 1.00 53.22 H new ATOM 0 HB2 GLN A 18 3.123 -0.451 8.919 1.00 12.52 H new ATOM 0 HB3 GLN A 18 4.764 -0.996 9.205 1.00 12.52 H new ATOM 0 HG2 GLN A 18 4.596 -2.467 7.136 1.00 64.32 H new ATOM 0 HG3 GLN A 18 2.997 -1.816 6.835 1.00 64.32 H new ATOM 0 HE21 GLN A 18 2.838 0.681 6.562 1.00 42.12 H new ATOM 0 HE22 GLN A 18 4.213 1.464 5.777 1.00 42.12 H new ATOM 261 N GLY A 19 4.206 -2.090 11.807 1.00 73.31 N ATOM 262 CA GLY A 19 4.076 -1.743 13.220 1.00 40.44 C ATOM 263 C GLY A 19 3.602 -0.323 13.345 1.00 31.44 C ATOM 264 O GLY A 19 4.198 0.579 12.777 1.00 44.55 O ATOM 0 H GLY A 19 5.160 -2.251 11.484 1.00 73.31 H new ATOM 0 HA2 GLY A 19 3.372 -2.417 13.708 1.00 40.44 H new ATOM 0 HA3 GLY A 19 5.034 -1.864 13.725 1.00 40.44 H new TER 268 GLY A 19