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= -2.09! C(o=-2.1!,f=-3.8!) 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 3.303 -1.093 0.572 1.00 11.55 N ATOM 2 CA GLY A 1 3.989 -1.677 -0.581 1.00 32.21 C ATOM 3 C GLY A 1 3.949 -3.191 -0.723 1.00 75.32 C ATOM 4 O GLY A 1 4.974 -3.764 -1.058 1.00 15.22 O ATOM 0 H2 GLY A 1 3.406 -0.058 0.550 1.00 11.55 H new ATOM 0 HA2 GLY A 1 3.561 -1.242 -1.484 1.00 32.21 H new ATOM 0 HA3 GLY A 1 5.034 -1.369 -0.543 1.00 32.21 H new ATOM 8 N ALA A 2 2.793 -3.869 -0.516 1.00 21.10 N ATOM 9 CA ALA A 2 2.665 -5.302 -0.783 1.00 73.05 C ATOM 10 C ALA A 2 1.264 -5.538 -1.315 1.00 61.03 C ATOM 11 O ALA A 2 0.565 -4.565 -1.550 1.00 45.53 O ATOM 12 CB ALA A 2 2.975 -6.087 0.516 1.00 65.14 C ATOM 0 H ALA A 2 1.940 -3.434 -0.164 1.00 21.10 H new ATOM 0 HA ALA A 2 3.375 -5.656 -1.531 1.00 73.05 H new ATOM 0 HB1 ALA A 2 2.882 -7.156 0.326 1.00 65.14 H new ATOM 0 HB2 ALA A 2 3.991 -5.864 0.843 1.00 65.14 H new ATOM 0 HB3 ALA A 2 2.271 -5.794 1.295 1.00 65.14 H new ATOM 18 N PHE A 3 0.828 -6.798 -1.534 1.00 63.23 N ATOM 19 CA PHE A 3 -0.461 -7.022 -2.189 1.00 44.31 C ATOM 20 C PHE A 3 -1.644 -6.607 -1.342 1.00 23.40 C ATOM 21 O PHE A 3 -2.673 -6.311 -1.929 1.00 22.22 O ATOM 22 CB PHE A 3 -0.625 -8.510 -2.601 1.00 33.33 C ATOM 23 CG PHE A 3 0.610 -8.963 -3.398 1.00 34.04 C ATOM 24 CD1 PHE A 3 0.846 -8.445 -4.677 1.00 60.30 C ATOM 25 CD2 PHE A 3 1.518 -9.880 -2.856 1.00 74.15 C ATOM 26 CE1 PHE A 3 2.014 -8.778 -5.372 1.00 44.43 C ATOM 27 CE2 PHE A 3 2.682 -10.220 -3.552 1.00 32.21 C ATOM 28 CZ PHE A 3 2.937 -9.659 -4.805 1.00 4.41 C ATOM 0 H PHE A 3 1.336 -7.643 -1.274 1.00 63.23 H new ATOM 0 HA PHE A 3 -0.453 -6.388 -3.075 1.00 44.31 H new ATOM 0 HB2 PHE A 3 -0.747 -9.132 -1.714 1.00 33.33 H new ATOM 0 HB3 PHE A 3 -1.525 -8.634 -3.203 1.00 33.33 H new ATOM 0 HD1 PHE A 3 0.122 -7.784 -5.130 1.00 60.30 H new ATOM 0 HD2 PHE A 3 1.318 -10.328 -1.894 1.00 74.15 H new ATOM 0 HE1 PHE A 3 2.202 -8.353 -6.347 1.00 44.43 H new ATOM 0 HE2 PHE A 3 3.385 -10.917 -3.120 1.00 32.21 H new ATOM 0 HZ PHE A 3 3.846 -9.906 -5.334 1.00 4.41 H new ATOM 38 N VAL A 4 -1.556 -6.582 0.009 1.00 54.05 N ATOM 39 CA VAL A 4 -2.741 -6.277 0.815 1.00 31.44 C ATOM 40 C VAL A 4 -2.342 -5.767 2.184 1.00 3.14 C ATOM 41 O VAL A 4 -1.275 -6.142 2.643 1.00 23.31 O ATOM 42 CB VAL A 4 -3.640 -7.547 0.904 1.00 4.42 C ATOM 43 CG1 VAL A 4 -2.869 -8.750 1.520 1.00 60.11 C ATOM 44 CG2 VAL A 4 -4.954 -7.287 1.694 1.00 10.42 C ATOM 0 H VAL A 4 -0.704 -6.764 0.540 1.00 54.05 H new ATOM 0 HA VAL A 4 -3.315 -5.482 0.339 1.00 31.44 H new ATOM 0 HB VAL A 4 -3.915 -7.800 -0.120 1.00 4.42 H new ATOM 0 HG11 VAL A 4 -3.527 -9.618 1.567 1.00 60.11 H new ATOM 0 HG12 VAL A 4 -2.003 -8.983 0.900 1.00 60.11 H new ATOM 0 HG13 VAL A 4 -2.536 -8.492 2.525 1.00 60.11 H new ATOM 0 HG21 VAL A 4 -5.545 -8.202 1.728 1.00 10.42 H new ATOM 0 HG22 VAL A 4 -4.712 -6.974 2.710 1.00 10.42 H new ATOM 0 HG23 VAL A 4 -5.527 -6.503 1.199 1.00 10.42 H new ATOM 54 N GLY A 5 -3.169 -4.914 2.841 1.00 73.32 N ATOM 55 CA GLY A 5 -2.830 -4.427 4.176 1.00 64.35 C ATOM 56 C GLY A 5 -3.486 -3.092 4.462 1.00 2.32 C ATOM 57 O GLY A 5 -4.681 -3.086 4.715 1.00 72.34 O ATOM 0 H GLY A 5 -4.051 -4.564 2.468 1.00 73.32 H new ATOM 0 HA2 GLY A 5 -3.146 -5.156 4.922 1.00 64.35 H new ATOM 0 HA3 GLY A 5 -1.748 -4.329 4.265 1.00 64.35 H new ATOM 61 N GLN A 6 -2.738 -1.962 4.432 1.00 43.22 N ATOM 62 CA GLN A 6 -3.302 -0.662 4.823 1.00 40.31 C ATOM 63 C GLN A 6 -2.444 0.428 4.196 1.00 73.32 C ATOM 64 O GLN A 6 -1.319 0.084 3.867 1.00 72.22 O ATOM 65 CB GLN A 6 -3.387 -0.641 6.381 1.00 24.32 C ATOM 66 CG GLN A 6 -1.988 -0.647 7.044 1.00 32.21 C ATOM 67 CD GLN A 6 -1.236 0.648 6.859 1.00 42.22 C ATOM 68 OE1 GLN A 6 -1.867 1.692 6.815 1.00 22.12 O ATOM 69 NE2 GLN A 6 0.112 0.622 6.763 1.00 41.33 N ATOM 0 H GLN A 6 -1.760 -1.931 4.145 1.00 43.22 H new ATOM 0 HA GLN A 6 -4.314 -0.486 4.459 1.00 40.31 H new ATOM 0 HB2 GLN A 6 -3.935 0.245 6.701 1.00 24.32 H new ATOM 0 HB3 GLN A 6 -3.953 -1.507 6.724 1.00 24.32 H new ATOM 0 HG2 GLN A 6 -2.099 -0.846 8.110 1.00 32.21 H new ATOM 0 HG3 GLN A 6 -1.399 -1.464 6.627 1.00 32.21 H new ATOM 0 HE21 GLN A 6 0.609 -0.268 6.803 1.00 41.33 H new ATOM 0 HE22 GLN A 6 0.632 1.492 6.650 1.00 41.33 H new ATOM 78 N PRO A 7 -2.852 1.706 3.973 1.00 50.23 N ATOM 79 CA PRO A 7 -2.023 2.606 3.180 1.00 21.32 C ATOM 80 C PRO A 7 -0.616 2.735 3.716 1.00 53.05 C ATOM 81 O PRO A 7 -0.461 2.877 4.917 1.00 2.15 O ATOM 82 CB PRO A 7 -2.814 3.937 3.290 1.00 2.04 C ATOM 83 CG PRO A 7 -3.732 3.722 4.518 1.00 65.33 C ATOM 84 CD PRO A 7 -4.134 2.233 4.412 1.00 33.42 C ATOM 0 HA PRO A 7 -1.868 2.262 2.157 1.00 21.32 H new ATOM 0 HB2 PRO A 7 -2.148 4.788 3.433 1.00 2.04 H new ATOM 0 HB3 PRO A 7 -3.393 4.134 2.388 1.00 2.04 H new ATOM 0 HG2 PRO A 7 -3.209 3.931 5.451 1.00 65.33 H new ATOM 0 HG3 PRO A 7 -4.603 4.376 4.487 1.00 65.33 H new ATOM 0 HD2 PRO A 7 -4.463 1.813 5.362 1.00 33.42 H new ATOM 0 HD3 PRO A 7 -4.934 2.059 3.692 1.00 33.42 H new ATOM 92 N GLU A 8 0.420 2.692 2.844 1.00 14.42 N ATOM 93 CA GLU A 8 1.794 2.790 3.332 1.00 64.31 C ATOM 94 C GLU A 8 2.045 4.222 3.745 1.00 54.02 C ATOM 95 O GLU A 8 2.345 4.448 4.907 1.00 4.55 O ATOM 96 CB GLU A 8 2.829 2.291 2.279 1.00 44.21 C ATOM 97 CG GLU A 8 2.699 0.757 2.071 1.00 12.21 C ATOM 98 CD GLU A 8 3.520 0.197 0.930 1.00 54.11 C ATOM 99 OE1 GLU A 8 4.329 0.914 0.365 1.00 25.33 O ATOM 0 H GLU A 8 0.325 2.593 1.833 1.00 14.42 H new ATOM 0 HA GLU A 8 1.923 2.135 4.193 1.00 64.31 H new ATOM 0 HB2 GLU A 8 2.670 2.807 1.332 1.00 44.21 H new ATOM 0 HB3 GLU A 8 3.839 2.535 2.609 1.00 44.21 H new ATOM 0 HG2 GLU A 8 2.993 0.254 2.992 1.00 12.21 H new ATOM 0 HG3 GLU A 8 1.650 0.516 1.897 1.00 12.21 H new ATOM 106 N ALA A 9 1.918 5.204 2.821 1.00 65.54 N ATOM 107 CA ALA A 9 2.126 6.603 3.200 1.00 53.42 C ATOM 108 C ALA A 9 0.845 7.160 3.781 1.00 13.02 C ATOM 109 O ALA A 9 0.853 7.554 4.935 1.00 51.52 O ATOM 110 CB ALA A 9 2.612 7.459 1.999 1.00 1.33 C ATOM 0 H ALA A 9 1.680 5.052 1.841 1.00 65.54 H new ATOM 0 HA ALA A 9 2.912 6.645 3.954 1.00 53.42 H new ATOM 0 HB1 ALA A 9 2.755 8.490 2.321 1.00 1.33 H new ATOM 0 HB2 ALA A 9 3.556 7.061 1.627 1.00 1.33 H new ATOM 0 HB3 ALA A 9 1.867 7.427 1.204 1.00 1.33 H new ATOM 116 N VAL A 10 -0.256 7.191 2.993 1.00 23.32 N ATOM 117 CA VAL A 10 -1.521 7.771 3.462 1.00 72.33 C ATOM 118 C VAL A 10 -2.601 7.556 2.417 1.00 61.41 C ATOM 119 O VAL A 10 -3.651 7.033 2.757 1.00 12.05 O ATOM 120 CB VAL A 10 -1.427 9.270 3.894 1.00 30.43 C ATOM 121 CG1 VAL A 10 -0.774 10.191 2.825 1.00 73.02 C ATOM 122 CG2 VAL A 10 -2.820 9.826 4.304 1.00 0.51 C ATOM 0 H VAL A 10 -0.287 6.824 2.042 1.00 23.32 H new ATOM 0 HA VAL A 10 -1.784 7.242 4.378 1.00 72.33 H new ATOM 0 HB VAL A 10 -0.765 9.281 4.759 1.00 30.43 H new ATOM 0 HG11 VAL A 10 -0.744 11.215 3.197 1.00 73.02 H new ATOM 0 HG12 VAL A 10 0.241 9.849 2.621 1.00 73.02 H new ATOM 0 HG13 VAL A 10 -1.360 10.155 1.907 1.00 73.02 H new ATOM 0 HG21 VAL A 10 -2.722 10.871 4.599 1.00 0.51 H new ATOM 0 HG22 VAL A 10 -3.505 9.750 3.459 1.00 0.51 H new ATOM 0 HG23 VAL A 10 -3.211 9.247 5.141 1.00 0.51 H new ATOM 132 N ASN A 11 -2.366 7.927 1.135 1.00 75.25 N ATOM 133 CA ASN A 11 -3.324 7.585 0.084 1.00 43.04 C ATOM 134 C ASN A 11 -3.124 6.107 -0.163 1.00 11.30 C ATOM 135 O ASN A 11 -1.978 5.703 -0.046 1.00 13.43 O ATOM 136 CB ASN A 11 -3.035 8.423 -1.195 1.00 60.21 C ATOM 137 CG ASN A 11 -4.016 8.180 -2.318 1.00 70.23 C ATOM 138 OD1 ASN A 11 -4.865 9.027 -2.553 1.00 65.11 O ATOM 139 ND2 ASN A 11 -3.935 7.036 -3.032 1.00 24.24 N ATOM 0 H ASN A 11 -1.546 8.446 0.821 1.00 75.25 H new ATOM 0 HA ASN A 11 -4.354 7.802 0.366 1.00 43.04 H new ATOM 0 HB2 ASN A 11 -3.049 9.482 -0.935 1.00 60.21 H new ATOM 0 HB3 ASN A 11 -2.029 8.195 -1.548 1.00 60.21 H new ATOM 0 HD21 ASN A 11 -4.594 6.861 -3.791 1.00 24.24 H new ATOM 0 HD22 ASN A 11 -3.215 6.348 -2.812 1.00 24.24 H new ATOM 146 N PRO A 12 -4.130 5.254 -0.484 1.00 52.11 N ATOM 147 CA PRO A 12 -3.845 3.838 -0.692 1.00 3.13 C ATOM 148 C PRO A 12 -3.089 3.594 -1.980 1.00 3.12 C ATOM 149 O PRO A 12 -3.661 3.076 -2.927 1.00 11.31 O ATOM 150 CB PRO A 12 -5.289 3.273 -0.680 1.00 13.50 C ATOM 151 CG PRO A 12 -6.131 4.435 -1.256 1.00 14.25 C ATOM 152 CD PRO A 12 -5.522 5.677 -0.566 1.00 41.13 C ATOM 0 HA PRO A 12 -3.188 3.372 0.042 1.00 3.13 H new ATOM 0 HB2 PRO A 12 -5.374 2.374 -1.290 1.00 13.50 H new ATOM 0 HB3 PRO A 12 -5.608 3.006 0.327 1.00 13.50 H new ATOM 0 HG2 PRO A 12 -6.049 4.495 -2.341 1.00 14.25 H new ATOM 0 HG3 PRO A 12 -7.190 4.321 -1.023 1.00 14.25 H new ATOM 0 HD2 PRO A 12 -5.649 6.586 -1.154 1.00 41.13 H new ATOM 0 HD3 PRO A 12 -5.960 5.867 0.414 1.00 41.13 H new ATOM 160 N LEU A 13 -1.783 3.955 -2.018 1.00 14.13 N ATOM 161 CA LEU A 13 -0.936 3.591 -3.151 1.00 73.50 C ATOM 162 C LEU A 13 -0.427 2.191 -2.878 1.00 74.14 C ATOM 163 O LEU A 13 -0.625 1.323 -3.713 1.00 45.12 O ATOM 164 CB LEU A 13 0.270 4.556 -3.343 1.00 52.30 C ATOM 165 CG LEU A 13 -0.127 6.050 -3.539 1.00 73.24 C ATOM 166 CD1 LEU A 13 1.146 6.943 -3.530 1.00 72.33 C ATOM 167 CD2 LEU A 13 -0.920 6.289 -4.856 1.00 23.10 C ATOM 0 H LEU A 13 -1.312 4.487 -1.286 1.00 14.13 H new ATOM 0 HA LEU A 13 -1.521 3.652 -4.069 1.00 73.50 H new ATOM 0 HB2 LEU A 13 0.925 4.477 -2.475 1.00 52.30 H new ATOM 0 HB3 LEU A 13 0.847 4.229 -4.208 1.00 52.30 H new ATOM 0 HG LEU A 13 -0.781 6.318 -2.709 1.00 73.24 H new ATOM 0 HD11 LEU A 13 0.860 7.986 -3.668 1.00 72.33 H new ATOM 0 HD12 LEU A 13 1.662 6.831 -2.577 1.00 72.33 H new ATOM 0 HD13 LEU A 13 1.809 6.639 -4.340 1.00 72.33 H new ATOM 0 HD21 LEU A 13 -1.171 7.346 -4.943 1.00 23.10 H new ATOM 0 HD22 LEU A 13 -0.309 5.990 -5.708 1.00 23.10 H new ATOM 0 HD23 LEU A 13 -1.836 5.698 -4.842 1.00 23.10 H new ATOM 179 N GLY A 14 0.228 1.964 -1.711 1.00 61.12 N ATOM 180 CA GLY A 14 0.766 0.648 -1.382 1.00 54.13 C ATOM 181 C GLY A 14 -0.020 0.061 -0.235 1.00 52.23 C ATOM 182 O GLY A 14 -0.654 0.821 0.480 1.00 0.13 O ATOM 0 H GLY A 14 0.388 2.676 -0.998 1.00 61.12 H new ATOM 0 HA2 GLY A 14 0.709 -0.008 -2.250 1.00 54.13 H new ATOM 0 HA3 GLY A 14 1.819 0.730 -1.112 1.00 54.13 H new ATOM 186 N ARG A 15 0.024 -1.281 -0.056 1.00 32.23 N ATOM 187 CA ARG A 15 -0.740 -1.945 0.998 1.00 54.02 C ATOM 188 C ARG A 15 0.128 -2.899 1.810 1.00 53.42 C ATOM 189 O ARG A 15 0.202 -4.060 1.442 1.00 21.43 O ATOM 190 CB ARG A 15 -1.937 -2.705 0.352 1.00 11.11 C ATOM 191 CG ARG A 15 -2.882 -1.819 -0.516 1.00 51.33 C ATOM 192 CD ARG A 15 -2.461 -1.714 -2.011 1.00 51.05 C ATOM 193 NE ARG A 15 -2.540 -3.011 -2.695 1.00 23.12 N ATOM 194 CZ ARG A 15 -3.647 -3.522 -3.200 1.00 70.11 C ATOM 195 NH1 ARG A 15 -4.825 -2.947 -3.106 1.00 12.22 N ATOM 196 NH2 ARG A 15 -3.575 -4.671 -3.835 1.00 61.22 N ATOM 0 H ARG A 15 0.581 -1.912 -0.631 1.00 32.23 H new ATOM 0 HA ARG A 15 -1.112 -1.189 1.690 1.00 54.02 H new ATOM 0 HB2 ARG A 15 -1.545 -3.510 -0.269 1.00 11.11 H new ATOM 0 HB3 ARG A 15 -2.524 -3.170 1.144 1.00 11.11 H new ATOM 0 HG2 ARG A 15 -3.893 -2.224 -0.462 1.00 51.33 H new ATOM 0 HG3 ARG A 15 -2.917 -0.817 -0.088 1.00 51.33 H new ATOM 0 HD2 ARG A 15 -3.104 -0.996 -2.520 1.00 51.05 H new ATOM 0 HD3 ARG A 15 -1.442 -1.331 -2.075 1.00 51.05 H new ATOM 0 HE ARG A 15 -1.681 -3.554 -2.786 1.00 23.12 H new ATOM 0 HH11 ARG A 15 -4.920 -2.055 -2.621 1.00 12.22 H new ATOM 0 HH12 ARG A 15 -5.645 -3.393 -3.518 1.00 12.22 H new ATOM 0 HH21 ARG A 15 -2.678 -5.147 -3.928 1.00 61.22 H new ATOM 0 HH22 ARG A 15 -4.417 -5.087 -4.234 1.00 61.22 H new ATOM 210 N GLU A 16 0.777 -2.447 2.917 1.00 41.40 N ATOM 211 CA GLU A 16 1.489 -3.356 3.831 1.00 14.10 C ATOM 212 C GLU A 16 0.947 -3.145 5.226 1.00 54.50 C ATOM 213 O GLU A 16 0.703 -1.995 5.555 1.00 44.44 O ATOM 214 CB GLU A 16 3.008 -3.043 3.978 1.00 4.32 C ATOM 215 CG GLU A 16 3.891 -3.724 2.906 1.00 72.23 C ATOM 216 CD GLU A 16 5.275 -3.126 2.898 1.00 3.54 C ATOM 217 OE1 GLU A 16 5.950 -3.179 3.961 1.00 65.20 O ATOM 218 OE2 GLU A 16 5.699 -2.596 1.835 1.00 53.33 O ATOM 0 H GLU A 16 0.817 -1.465 3.189 1.00 41.40 H new ATOM 0 HA GLU A 16 1.350 -4.355 3.417 1.00 14.10 H new ATOM 0 HB2 GLU A 16 3.154 -1.964 3.924 1.00 4.32 H new ATOM 0 HB3 GLU A 16 3.341 -3.361 4.966 1.00 4.32 H new ATOM 0 HG2 GLU A 16 3.953 -4.794 3.105 1.00 72.23 H new ATOM 0 HG3 GLU A 16 3.434 -3.608 1.923 1.00 72.23 H new ATOM 225 N ILE A 17 0.810 -4.207 6.059 1.00 71.21 N ATOM 226 CA ILE A 17 0.556 -3.995 7.484 1.00 35.44 C ATOM 227 C ILE A 17 1.889 -3.648 8.107 1.00 73.53 C ATOM 228 O ILE A 17 2.874 -4.258 7.720 1.00 3.20 O ATOM 229 CB ILE A 17 -0.166 -5.160 8.232 1.00 42.24 C ATOM 230 CG1 ILE A 17 0.645 -6.496 8.224 1.00 11.44 C ATOM 231 CG2 ILE A 17 -1.591 -5.349 7.639 1.00 62.54 C ATOM 232 CD1 ILE A 17 0.069 -7.578 9.178 1.00 22.01 C ATOM 0 H ILE A 17 0.870 -5.183 5.770 1.00 71.21 H new ATOM 0 HA ILE A 17 -0.168 -3.187 7.585 1.00 35.44 H new ATOM 0 HB ILE A 17 -0.245 -4.881 9.283 1.00 42.24 H new ATOM 0 HG12 ILE A 17 0.666 -6.893 7.209 1.00 11.44 H new ATOM 0 HG13 ILE A 17 1.677 -6.287 8.506 1.00 11.44 H new ATOM 0 HG21 ILE A 17 -2.097 -6.162 8.160 1.00 62.54 H new ATOM 0 HG22 ILE A 17 -2.161 -4.428 7.762 1.00 62.54 H new ATOM 0 HG23 ILE A 17 -1.515 -5.589 6.579 1.00 62.54 H new ATOM 0 HD11 ILE A 17 0.682 -8.477 9.120 1.00 22.01 H new ATOM 0 HD12 ILE A 17 0.073 -7.201 10.201 1.00 22.01 H new ATOM 0 HD13 ILE A 17 -0.953 -7.816 8.883 1.00 22.01 H new ATOM 244 N GLN A 18 1.954 -2.670 9.043 1.00 11.33 N ATOM 245 CA GLN A 18 3.238 -2.253 9.608 1.00 21.32 C ATOM 246 C GLN A 18 3.029 -1.782 11.030 1.00 74.41 C ATOM 247 O GLN A 18 1.892 -1.518 11.390 1.00 43.42 O ATOM 248 CB GLN A 18 3.853 -1.102 8.762 1.00 22.12 C ATOM 249 CG GLN A 18 4.135 -1.530 7.298 1.00 31.51 C ATOM 250 CD GLN A 18 4.830 -0.439 6.519 1.00 60.32 C ATOM 251 OE1 GLN A 18 6.038 -0.510 6.352 1.00 25.51 O ATOM 252 NE2 GLN A 18 4.096 0.584 6.029 1.00 64.31 N ATOM 0 H GLN A 18 1.144 -2.170 9.410 1.00 11.33 H new ATOM 0 HA GLN A 18 3.923 -3.100 9.597 1.00 21.32 H new ATOM 0 HB2 GLN A 18 3.173 -0.250 8.764 1.00 22.12 H new ATOM 0 HB3 GLN A 18 4.782 -0.770 9.226 1.00 22.12 H new ATOM 0 HG2 GLN A 18 4.752 -2.429 7.294 1.00 31.51 H new ATOM 0 HG3 GLN A 18 3.196 -1.786 6.807 1.00 31.51 H new ATOM 0 HE21 GLN A 18 3.089 0.611 6.188 1.00 64.31 H new ATOM 0 HE22 GLN A 18 4.549 1.329 5.500 1.00 64.31 H new ATOM 261 N GLY A 19 4.101 -1.669 11.850 1.00 50.44 N ATOM 262 CA GLY A 19 3.930 -1.186 13.218 1.00 53.42 C ATOM 263 C GLY A 19 3.808 0.313 13.205 1.00 15.00 C ATOM 264 O GLY A 19 2.920 0.861 12.574 1.00 11.51 O ATOM 0 H GLY A 19 5.059 -1.900 11.589 1.00 50.44 H new ATOM 0 HA2 GLY A 19 3.041 -1.631 13.664 1.00 53.42 H new ATOM 0 HA3 GLY A 19 4.779 -1.488 13.831 1.00 53.42 H new TER 268 GLY A 19