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= -2.3! 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 3.428 -1.063 0.631 1.00 73.30 N ATOM 2 CA GLY A 1 4.164 -1.633 -0.499 1.00 60.42 C ATOM 3 C GLY A 1 4.087 -3.146 -0.628 1.00 23.35 C ATOM 4 O GLY A 1 5.123 -3.776 -0.767 1.00 53.21 O ATOM 0 H2 GLY A 1 3.541 -0.029 0.633 1.00 73.30 H new ATOM 0 HA2 GLY A 1 3.787 -1.187 -1.419 1.00 60.42 H new ATOM 0 HA3 GLY A 1 5.212 -1.345 -0.411 1.00 60.42 H new ATOM 8 N ALA A 2 2.875 -3.751 -0.616 1.00 11.15 N ATOM 9 CA ALA A 2 2.717 -5.189 -0.835 1.00 33.12 C ATOM 10 C ALA A 2 1.302 -5.447 -1.317 1.00 70.22 C ATOM 11 O ALA A 2 0.571 -4.487 -1.511 1.00 22.35 O ATOM 12 CB ALA A 2 3.051 -5.966 0.465 1.00 41.25 C ATOM 0 H ALA A 2 1.998 -3.255 -0.456 1.00 11.15 H new ATOM 0 HA ALA A 2 3.410 -5.544 -1.598 1.00 33.12 H new ATOM 0 HB1 ALA A 2 2.930 -7.035 0.291 1.00 41.25 H new ATOM 0 HB2 ALA A 2 4.081 -5.760 0.758 1.00 41.25 H new ATOM 0 HB3 ALA A 2 2.377 -5.650 1.261 1.00 41.25 H new ATOM 18 N PHE A 3 0.891 -6.715 -1.539 1.00 4.02 N ATOM 19 CA PHE A 3 -0.419 -6.969 -2.137 1.00 62.31 C ATOM 20 C PHE A 3 -1.577 -6.507 -1.279 1.00 63.42 C ATOM 21 O PHE A 3 -2.602 -6.179 -1.858 1.00 22.12 O ATOM 22 CB PHE A 3 -0.613 -8.479 -2.452 1.00 65.02 C ATOM 23 CG PHE A 3 0.559 -8.994 -3.305 1.00 52.33 C ATOM 24 CD1 PHE A 3 0.699 -8.566 -4.630 1.00 41.54 C ATOM 25 CD2 PHE A 3 1.502 -9.881 -2.771 1.00 33.11 C ATOM 26 CE1 PHE A 3 1.800 -8.969 -5.392 1.00 33.25 C ATOM 27 CE2 PHE A 3 2.601 -10.291 -3.534 1.00 44.41 C ATOM 28 CZ PHE A 3 2.756 -9.826 -4.843 1.00 2.21 C ATOM 0 H PHE A 3 1.435 -7.549 -1.318 1.00 4.02 H new ATOM 0 HA PHE A 3 -0.426 -6.384 -3.056 1.00 62.31 H new ATOM 0 HB2 PHE A 3 -0.675 -9.047 -1.524 1.00 65.02 H new ATOM 0 HB3 PHE A 3 -1.553 -8.630 -2.982 1.00 65.02 H new ATOM 0 HD1 PHE A 3 -0.048 -7.920 -5.067 1.00 41.54 H new ATOM 0 HD2 PHE A 3 1.380 -10.251 -1.764 1.00 33.11 H new ATOM 0 HE1 PHE A 3 1.911 -8.617 -6.407 1.00 33.25 H new ATOM 0 HE2 PHE A 3 3.330 -10.967 -3.111 1.00 44.41 H new ATOM 0 HZ PHE A 3 3.612 -10.128 -5.428 1.00 2.21 H new ATOM 38 N VAL A 4 -1.474 -6.484 0.072 1.00 54.45 N ATOM 39 CA VAL A 4 -2.652 -6.176 0.890 1.00 55.21 C ATOM 40 C VAL A 4 -2.255 -5.641 2.250 1.00 61.40 C ATOM 41 O VAL A 4 -1.184 -5.997 2.713 1.00 74.23 O ATOM 42 CB VAL A 4 -3.532 -7.456 1.008 1.00 62.34 C ATOM 43 CG1 VAL A 4 -2.751 -8.631 1.659 1.00 1.13 C ATOM 44 CG2 VAL A 4 -4.851 -7.196 1.788 1.00 12.24 C ATOM 0 H VAL A 4 -0.618 -6.669 0.595 1.00 54.45 H new ATOM 0 HA VAL A 4 -3.232 -5.389 0.407 1.00 55.21 H new ATOM 0 HB VAL A 4 -3.796 -7.737 -0.012 1.00 62.34 H new ATOM 0 HG11 VAL A 4 -3.398 -9.506 1.724 1.00 1.13 H new ATOM 0 HG12 VAL A 4 -1.879 -8.869 1.051 1.00 1.13 H new ATOM 0 HG13 VAL A 4 -2.428 -8.343 2.659 1.00 1.13 H new ATOM 0 HG21 VAL A 4 -5.429 -8.118 1.843 1.00 12.24 H new ATOM 0 HG22 VAL A 4 -4.616 -6.854 2.796 1.00 12.24 H new ATOM 0 HG23 VAL A 4 -5.434 -6.433 1.273 1.00 12.24 H new ATOM 54 N GLY A 5 -3.095 -4.793 2.897 1.00 43.04 N ATOM 55 CA GLY A 5 -2.773 -4.295 4.231 1.00 4.43 C ATOM 56 C GLY A 5 -3.410 -2.944 4.487 1.00 43.53 C ATOM 57 O GLY A 5 -4.618 -2.911 4.667 1.00 51.12 O ATOM 0 H GLY A 5 -3.978 -4.454 2.515 1.00 43.04 H new ATOM 0 HA2 GLY A 5 -3.117 -5.009 4.980 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -1.691 -4.215 4.340 1.00 4.43 H new ATOM 61 N GLN A 6 -2.639 -1.829 4.507 1.00 15.24 N ATOM 62 CA GLN A 6 -3.208 -0.514 4.828 1.00 2.21 C ATOM 63 C GLN A 6 -2.364 0.550 4.147 1.00 43.30 C ATOM 64 O GLN A 6 -1.248 0.193 3.803 1.00 2.14 O ATOM 65 CB GLN A 6 -3.314 -0.417 6.382 1.00 65.20 C ATOM 66 CG GLN A 6 -1.948 -0.442 7.116 1.00 13.01 C ATOM 67 CD GLN A 6 -1.045 0.710 6.744 1.00 73.52 C ATOM 68 OE1 GLN A 6 0.012 0.480 6.177 1.00 12.13 O ATOM 69 NE2 GLN A 6 -1.432 1.966 7.057 1.00 23.40 N ATOM 0 H GLN A 6 -1.639 -1.821 4.307 1.00 15.24 H new ATOM 0 HA GLN A 6 -4.218 -0.360 4.448 1.00 2.21 H new ATOM 0 HB2 GLN A 6 -3.837 0.503 6.642 1.00 65.20 H new ATOM 0 HB3 GLN A 6 -3.924 -1.244 6.746 1.00 65.20 H new ATOM 0 HG2 GLN A 6 -2.122 -0.425 8.192 1.00 13.01 H new ATOM 0 HG3 GLN A 6 -1.440 -1.380 6.890 1.00 13.01 H new ATOM 0 HE21 GLN A 6 -2.322 2.122 7.531 1.00 23.40 H new ATOM 0 HE22 GLN A 6 -0.835 2.758 6.819 1.00 23.40 H new ATOM 78 N PRO A 7 -2.778 1.820 3.884 1.00 64.22 N ATOM 79 CA PRO A 7 -1.931 2.708 3.098 1.00 44.53 C ATOM 80 C PRO A 7 -0.541 2.843 3.673 1.00 51.10 C ATOM 81 O PRO A 7 -0.427 3.113 4.857 1.00 23.40 O ATOM 82 CB PRO A 7 -2.719 4.042 3.191 1.00 41.42 C ATOM 83 CG PRO A 7 -3.672 3.836 4.391 1.00 74.34 C ATOM 84 CD PRO A 7 -4.077 2.348 4.273 1.00 52.43 C ATOM 0 HA PRO A 7 -1.756 2.356 2.081 1.00 44.53 H new ATOM 0 HB2 PRO A 7 -2.052 4.888 3.353 1.00 41.42 H new ATOM 0 HB3 PRO A 7 -3.272 4.243 2.273 1.00 41.42 H new ATOM 0 HG2 PRO A 7 -3.176 4.044 5.339 1.00 74.34 H new ATOM 0 HG3 PRO A 7 -4.539 4.494 4.334 1.00 74.34 H new ATOM 0 HD2 PRO A 7 -4.443 1.930 5.211 1.00 52.43 H new ATOM 0 HD3 PRO A 7 -4.849 2.175 3.524 1.00 52.43 H new ATOM 92 N GLU A 8 0.525 2.666 2.855 1.00 4.14 N ATOM 93 CA GLU A 8 1.880 2.789 3.385 1.00 60.34 C ATOM 94 C GLU A 8 2.112 4.239 3.746 1.00 13.43 C ATOM 95 O GLU A 8 2.424 4.512 4.894 1.00 44.31 O ATOM 96 CB GLU A 8 2.958 2.275 2.384 1.00 34.10 C ATOM 97 CG GLU A 8 2.873 0.732 2.220 1.00 2.24 C ATOM 98 CD GLU A 8 3.713 0.182 1.089 1.00 33.11 C ATOM 99 OE1 GLU A 8 4.605 0.872 0.623 1.00 35.22 O ATOM 0 H GLU A 8 0.466 2.445 1.861 1.00 4.14 H new ATOM 0 HA GLU A 8 1.976 2.160 4.270 1.00 60.34 H new ATOM 0 HB2 GLU A 8 2.819 2.756 1.416 1.00 34.10 H new ATOM 0 HB3 GLU A 8 3.951 2.553 2.738 1.00 34.10 H new ATOM 0 HG2 GLU A 8 3.185 0.261 3.152 1.00 2.24 H new ATOM 0 HG3 GLU A 8 1.833 0.452 2.054 1.00 2.24 H new ATOM 106 N ALA A 9 1.957 5.182 2.786 1.00 53.32 N ATOM 107 CA ALA A 9 2.162 6.596 3.102 1.00 62.43 C ATOM 108 C ALA A 9 0.894 7.175 3.692 1.00 52.55 C ATOM 109 O ALA A 9 0.932 7.617 4.829 1.00 74.20 O ATOM 110 CB ALA A 9 2.611 7.402 1.852 1.00 31.14 C ATOM 0 H ALA A 9 1.699 4.988 1.818 1.00 53.32 H new ATOM 0 HA ALA A 9 2.964 6.672 3.836 1.00 62.43 H new ATOM 0 HB1 ALA A 9 2.753 8.448 2.125 1.00 31.14 H new ATOM 0 HB2 ALA A 9 3.549 6.995 1.474 1.00 31.14 H new ATOM 0 HB3 ALA A 9 1.846 7.330 1.079 1.00 31.14 H new ATOM 116 N VAL A 10 -0.228 7.174 2.933 1.00 31.02 N ATOM 117 CA VAL A 10 -1.477 7.784 3.403 1.00 21.31 C ATOM 118 C VAL A 10 -2.583 7.539 2.392 1.00 44.14 C ATOM 119 O VAL A 10 -3.636 7.057 2.781 1.00 21.14 O ATOM 120 CB VAL A 10 -1.362 9.300 3.769 1.00 22.03 C ATOM 121 CG1 VAL A 10 -0.743 10.169 2.639 1.00 53.33 C ATOM 122 CG2 VAL A 10 -2.738 9.881 4.200 1.00 40.32 C ATOM 0 H VAL A 10 -0.286 6.760 2.003 1.00 31.02 H new ATOM 0 HA VAL A 10 -1.723 7.293 4.345 1.00 21.31 H new ATOM 0 HB VAL A 10 -0.672 9.345 4.611 1.00 22.03 H new ATOM 0 HG11 VAL A 10 -0.695 11.208 2.964 1.00 53.33 H new ATOM 0 HG12 VAL A 10 0.262 9.812 2.415 1.00 53.33 H new ATOM 0 HG13 VAL A 10 -1.362 10.097 1.744 1.00 53.33 H new ATOM 0 HG21 VAL A 10 -2.626 10.936 4.448 1.00 40.32 H new ATOM 0 HG22 VAL A 10 -3.450 9.774 3.382 1.00 40.32 H new ATOM 0 HG23 VAL A 10 -3.104 9.340 5.073 1.00 40.32 H new ATOM 132 N ASN A 11 -2.367 7.839 1.088 1.00 73.23 N ATOM 133 CA ASN A 11 -3.349 7.467 0.070 1.00 3.33 C ATOM 134 C ASN A 11 -3.119 5.992 -0.183 1.00 23.21 C ATOM 135 O ASN A 11 -1.960 5.617 -0.097 1.00 21.11 O ATOM 136 CB ASN A 11 -3.122 8.315 -1.214 1.00 12.42 C ATOM 137 CG ASN A 11 -4.139 8.062 -2.302 1.00 52.14 C ATOM 138 OD1 ASN A 11 -5.005 8.899 -2.506 1.00 11.51 O ATOM 139 ND2 ASN A 11 -4.070 6.920 -3.022 1.00 71.44 N ATOM 0 H ASN A 11 -1.542 8.324 0.734 1.00 73.23 H new ATOM 0 HA ASN A 11 -4.376 7.652 0.384 1.00 3.33 H new ATOM 0 HB2 ASN A 11 -3.144 9.372 -0.948 1.00 12.42 H new ATOM 0 HB3 ASN A 11 -2.126 8.105 -1.605 1.00 12.42 H new ATOM 0 HD21 ASN A 11 -4.752 6.739 -3.758 1.00 71.44 H new ATOM 0 HD22 ASN A 11 -3.335 6.239 -2.829 1.00 71.44 H new ATOM 146 N PRO A 12 -4.111 5.113 -0.478 1.00 4.43 N ATOM 147 CA PRO A 12 -3.800 3.703 -0.698 1.00 31.13 C ATOM 148 C PRO A 12 -3.050 3.477 -1.992 1.00 44.40 C ATOM 149 O PRO A 12 -3.628 2.978 -2.944 1.00 50.35 O ATOM 150 CB PRO A 12 -5.230 3.105 -0.668 1.00 41.34 C ATOM 151 CG PRO A 12 -6.109 4.254 -1.212 1.00 42.44 C ATOM 152 CD PRO A 12 -5.515 5.501 -0.518 1.00 71.02 C ATOM 0 HA PRO A 12 -3.124 3.248 0.026 1.00 31.13 H new ATOM 0 HB2 PRO A 12 -5.306 2.212 -1.289 1.00 41.34 H new ATOM 0 HB3 PRO A 12 -5.524 2.817 0.341 1.00 41.34 H new ATOM 0 HG2 PRO A 12 -6.049 4.329 -2.298 1.00 42.44 H new ATOM 0 HG3 PRO A 12 -7.160 4.113 -0.959 1.00 42.44 H new ATOM 0 HD2 PRO A 12 -5.680 6.415 -1.088 1.00 71.02 H new ATOM 0 HD3 PRO A 12 -5.932 5.665 0.476 1.00 71.02 H new ATOM 160 N LEU A 13 -1.740 3.822 -2.021 1.00 3.41 N ATOM 161 CA LEU A 13 -0.890 3.470 -3.156 1.00 21.43 C ATOM 162 C LEU A 13 -0.303 2.106 -2.856 1.00 5.23 C ATOM 163 O LEU A 13 -0.496 1.201 -3.653 1.00 41.42 O ATOM 164 CB LEU A 13 0.245 4.508 -3.398 1.00 61.32 C ATOM 165 CG LEU A 13 -0.261 5.968 -3.601 1.00 31.12 C ATOM 166 CD1 LEU A 13 0.946 6.948 -3.652 1.00 20.43 C ATOM 167 CD2 LEU A 13 -1.117 6.131 -4.889 1.00 73.14 C ATOM 0 H LEU A 13 -1.266 4.336 -1.278 1.00 3.41 H new ATOM 0 HA LEU A 13 -1.486 3.462 -4.069 1.00 21.43 H new ATOM 0 HB2 LEU A 13 0.929 4.487 -2.550 1.00 61.32 H new ATOM 0 HB3 LEU A 13 0.816 4.207 -4.276 1.00 61.32 H new ATOM 0 HG LEU A 13 -0.901 6.203 -2.751 1.00 31.12 H new ATOM 0 HD11 LEU A 13 0.583 7.966 -3.794 1.00 20.43 H new ATOM 0 HD12 LEU A 13 1.503 6.889 -2.717 1.00 20.43 H new ATOM 0 HD13 LEU A 13 1.600 6.677 -4.481 1.00 20.43 H new ATOM 0 HD21 LEU A 13 -1.443 7.167 -4.981 1.00 73.14 H new ATOM 0 HD22 LEU A 13 -0.520 5.860 -5.760 1.00 73.14 H new ATOM 0 HD23 LEU A 13 -1.989 5.480 -4.831 1.00 73.14 H new ATOM 179 N GLY A 14 0.407 1.944 -1.711 1.00 21.02 N ATOM 180 CA GLY A 14 0.987 0.653 -1.349 1.00 52.23 C ATOM 181 C GLY A 14 0.191 0.076 -0.203 1.00 41.14 C ATOM 182 O GLY A 14 -0.252 0.855 0.626 1.00 3.44 O ATOM 0 H GLY A 14 0.583 2.690 -1.038 1.00 21.02 H new ATOM 0 HA2 GLY A 14 0.967 -0.024 -2.203 1.00 52.23 H new ATOM 0 HA3 GLY A 14 2.032 0.774 -1.062 1.00 52.23 H new ATOM 186 N ARG A 15 0.003 -1.265 -0.144 1.00 12.44 N ATOM 187 CA ARG A 15 -0.761 -1.884 0.934 1.00 32.13 C ATOM 188 C ARG A 15 0.088 -2.887 1.705 1.00 72.35 C ATOM 189 O ARG A 15 0.143 -4.034 1.292 1.00 73.41 O ATOM 190 CB ARG A 15 -2.021 -2.572 0.333 1.00 52.44 C ATOM 191 CG ARG A 15 -2.982 -1.616 -0.438 1.00 2.41 C ATOM 192 CD ARG A 15 -2.598 -1.377 -1.928 1.00 13.21 C ATOM 193 NE ARG A 15 -2.489 -2.640 -2.669 1.00 3.15 N ATOM 194 CZ ARG A 15 -3.514 -3.308 -3.164 1.00 52.41 C ATOM 195 NH1 ARG A 15 -4.765 -2.928 -3.035 1.00 0.03 N ATOM 196 NH2 ARG A 15 -3.276 -4.420 -3.825 1.00 1.15 N ATOM 0 H ARG A 15 0.372 -1.923 -0.831 1.00 12.44 H new ATOM 0 HA ARG A 15 -1.070 -1.113 1.640 1.00 32.13 H new ATOM 0 HB2 ARG A 15 -1.698 -3.363 -0.344 1.00 52.44 H new ATOM 0 HB3 ARG A 15 -2.577 -3.050 1.140 1.00 52.44 H new ATOM 0 HG2 ARG A 15 -3.991 -2.026 -0.397 1.00 2.41 H new ATOM 0 HG3 ARG A 15 -3.007 -0.655 0.076 1.00 2.41 H new ATOM 0 HD2 ARG A 15 -3.348 -0.742 -2.400 1.00 13.21 H new ATOM 0 HD3 ARG A 15 -1.650 -0.842 -1.978 1.00 13.21 H new ATOM 0 HE ARG A 15 -1.556 -3.028 -2.811 1.00 3.15 H new ATOM 0 HH11 ARG A 15 -4.988 -2.071 -2.528 1.00 0.03 H new ATOM 0 HH12 ARG A 15 -5.513 -3.490 -3.442 1.00 0.03 H new ATOM 0 HH21 ARG A 15 -2.317 -4.747 -3.945 1.00 1.15 H new ATOM 0 HH22 ARG A 15 -4.050 -4.955 -4.218 1.00 1.15 H new ATOM 210 N GLU A 16 0.737 -2.486 2.830 1.00 44.20 N ATOM 211 CA GLU A 16 1.406 -3.438 3.731 1.00 11.13 C ATOM 212 C GLU A 16 0.774 -3.305 5.097 1.00 2.33 C ATOM 213 O GLU A 16 0.262 -2.233 5.372 1.00 45.35 O ATOM 214 CB GLU A 16 2.906 -3.099 3.986 1.00 44.24 C ATOM 215 CG GLU A 16 3.861 -3.707 2.935 1.00 33.31 C ATOM 216 CD GLU A 16 5.234 -3.093 3.047 1.00 41.43 C ATOM 217 OE1 GLU A 16 5.843 -3.198 4.146 1.00 75.21 O ATOM 218 OE2 GLU A 16 5.716 -2.498 2.044 1.00 21.23 O ATOM 0 H GLU A 16 0.806 -1.512 3.126 1.00 44.20 H new ATOM 0 HA GLU A 16 1.314 -4.418 3.262 1.00 11.13 H new ATOM 0 HB2 GLU A 16 3.029 -2.016 3.994 1.00 44.24 H new ATOM 0 HB3 GLU A 16 3.189 -3.460 4.975 1.00 44.24 H new ATOM 0 HG2 GLU A 16 3.927 -4.786 3.076 1.00 33.31 H new ATOM 0 HG3 GLU A 16 3.463 -3.540 1.934 1.00 33.31 H new ATOM 225 N ILE A 17 0.851 -4.352 5.957 1.00 74.31 N ATOM 226 CA ILE A 17 0.559 -4.171 7.380 1.00 45.12 C ATOM 227 C ILE A 17 1.888 -3.845 8.021 1.00 12.14 C ATOM 228 O ILE A 17 2.874 -4.427 7.597 1.00 2.11 O ATOM 229 CB ILE A 17 -0.161 -5.368 8.076 1.00 14.41 C ATOM 230 CG1 ILE A 17 0.730 -6.647 8.177 1.00 2.43 C ATOM 231 CG2 ILE A 17 -1.503 -5.645 7.344 1.00 15.41 C ATOM 232 CD1 ILE A 17 0.063 -7.802 8.971 1.00 31.41 C ATOM 0 H ILE A 17 1.107 -5.302 5.689 1.00 74.31 H new ATOM 0 HA ILE A 17 -0.172 -3.372 7.501 1.00 45.12 H new ATOM 0 HB ILE A 17 -0.365 -5.089 9.110 1.00 14.41 H new ATOM 0 HG12 ILE A 17 0.967 -6.996 7.172 1.00 2.43 H new ATOM 0 HG13 ILE A 17 1.675 -6.386 8.654 1.00 2.43 H new ATOM 0 HG21 ILE A 17 -2.013 -6.480 7.824 1.00 15.41 H new ATOM 0 HG22 ILE A 17 -2.134 -4.758 7.393 1.00 15.41 H new ATOM 0 HG23 ILE A 17 -1.304 -5.892 6.301 1.00 15.41 H new ATOM 0 HD11 ILE A 17 0.736 -8.659 9.002 1.00 31.41 H new ATOM 0 HD12 ILE A 17 -0.149 -7.470 9.987 1.00 31.41 H new ATOM 0 HD13 ILE A 17 -0.868 -8.090 8.482 1.00 31.41 H new ATOM 244 N GLN A 18 1.951 -2.917 9.006 1.00 23.14 N ATOM 245 CA GLN A 18 3.245 -2.502 9.552 1.00 31.34 C ATOM 246 C GLN A 18 3.092 -2.160 11.017 1.00 21.45 C ATOM 247 O GLN A 18 1.968 -1.988 11.460 1.00 60.23 O ATOM 248 CB GLN A 18 3.776 -1.269 8.767 1.00 32.24 C ATOM 249 CG GLN A 18 3.934 -1.561 7.250 1.00 74.33 C ATOM 250 CD GLN A 18 4.539 -0.389 6.514 1.00 3.35 C ATOM 251 OE1 GLN A 18 5.708 -0.448 6.165 1.00 44.21 O ATOM 252 NE2 GLN A 18 3.768 0.693 6.264 1.00 14.25 N ATOM 0 H GLN A 18 1.140 -2.459 9.422 1.00 23.14 H new ATOM 0 HA GLN A 18 3.959 -3.319 9.451 1.00 31.34 H new ATOM 0 HB2 GLN A 18 3.092 -0.431 8.904 1.00 32.24 H new ATOM 0 HB3 GLN A 18 4.739 -0.966 9.179 1.00 32.24 H new ATOM 0 HG2 GLN A 18 4.563 -2.441 7.113 1.00 74.33 H new ATOM 0 HG3 GLN A 18 2.960 -1.796 6.821 1.00 74.33 H new ATOM 0 HE21 GLN A 18 2.795 0.708 6.570 1.00 14.25 H new ATOM 0 HE22 GLN A 18 4.159 1.495 5.769 1.00 14.25 H new ATOM 261 N GLY A 19 4.202 -2.059 11.786 1.00 43.32 N ATOM 262 CA GLY A 19 4.077 -1.726 13.202 1.00 32.30 C ATOM 263 C GLY A 19 3.596 -0.308 13.335 1.00 51.05 C ATOM 264 O GLY A 19 3.385 0.177 14.435 1.00 74.33 O ATOM 0 H GLY A 19 5.156 -2.200 11.454 1.00 43.32 H new ATOM 0 HA2 GLY A 19 3.378 -2.407 13.688 1.00 32.30 H new ATOM 0 HA3 GLY A 19 5.038 -1.845 13.702 1.00 32.30 H new TER 268 GLY A 19