USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 Single : A 9 LYS NZ :NH3+ -155:sc= -0.0917 (180deg=-0.515) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0724 X(o=-0.072,f=0) USER MOD Single : A 19 THR OG1 : rot 32:sc= 0.535 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 4.266 1.831 -2.520 1.00 63.12 N ATOM 21 CA GLY A 2 3.693 3.151 -2.703 1.00 54.32 C ATOM 22 C GLY A 2 3.549 3.523 -4.166 1.00 12.44 C ATOM 23 O GLY A 2 2.711 4.353 -4.522 1.00 63.33 O ATOM 0 HA2 GLY A 2 2.715 3.189 -2.224 1.00 54.32 H new ATOM 0 HA3 GLY A 2 4.321 3.889 -2.204 1.00 54.32 H new ATOM 27 N ILE A 3 4.368 2.911 -5.014 1.00 20.24 N ATOM 28 CA ILE A 3 4.328 3.183 -6.445 1.00 2.31 C ATOM 29 C ILE A 3 3.591 2.079 -7.194 1.00 70.35 C ATOM 30 O ILE A 3 3.045 2.305 -8.275 1.00 4.31 O ATOM 31 CB ILE A 3 5.745 3.328 -7.030 1.00 65.32 C ATOM 32 CG1 ILE A 3 6.569 4.310 -6.194 1.00 34.52 C ATOM 33 CG2 ILE A 3 5.676 3.786 -8.479 1.00 50.31 C ATOM 34 CD1 ILE A 3 5.967 5.696 -6.124 1.00 21.33 C ATOM 0 H ILE A 3 5.068 2.223 -4.735 1.00 20.24 H new ATOM 0 HA ILE A 3 3.793 4.124 -6.573 1.00 2.31 H new ATOM 0 HB ILE A 3 6.235 2.355 -7.000 1.00 65.32 H new ATOM 0 HG12 ILE A 3 6.673 3.916 -5.183 1.00 34.52 H new ATOM 0 HG13 ILE A 3 7.573 4.379 -6.614 1.00 34.52 H new ATOM 0 HG21 ILE A 3 6.686 3.884 -8.878 1.00 50.31 H new ATOM 0 HG22 ILE A 3 5.123 3.053 -9.066 1.00 50.31 H new ATOM 0 HG23 ILE A 3 5.170 4.750 -8.532 1.00 50.31 H new ATOM 0 HD11 ILE A 3 6.603 6.339 -5.516 1.00 21.33 H new ATOM 0 HD12 ILE A 3 5.888 6.110 -7.129 1.00 21.33 H new ATOM 0 HD13 ILE A 3 4.975 5.640 -5.676 1.00 21.33 H new ATOM 46 N ILE A 4 3.577 0.884 -6.613 1.00 45.01 N ATOM 47 CA ILE A 4 2.904 -0.255 -7.225 1.00 24.13 C ATOM 48 C ILE A 4 1.389 -0.100 -7.156 1.00 30.01 C ATOM 49 O ILE A 4 0.660 -0.662 -7.973 1.00 13.44 O ATOM 50 CB ILE A 4 3.305 -1.577 -6.545 1.00 23.54 C ATOM 51 CG1 ILE A 4 4.820 -1.779 -6.625 1.00 51.01 C ATOM 52 CG2 ILE A 4 2.575 -2.747 -7.188 1.00 50.32 C ATOM 53 CD1 ILE A 4 5.345 -2.807 -5.648 1.00 5.24 C ATOM 0 H ILE A 4 4.024 0.680 -5.719 1.00 45.01 H new ATOM 0 HA ILE A 4 3.217 -0.283 -8.269 1.00 24.13 H new ATOM 0 HB ILE A 4 3.019 -1.528 -5.494 1.00 23.54 H new ATOM 0 HG12 ILE A 4 5.085 -2.084 -7.638 1.00 51.01 H new ATOM 0 HG13 ILE A 4 5.316 -0.826 -6.439 1.00 51.01 H new ATOM 0 HG21 ILE A 4 2.869 -3.674 -6.696 1.00 50.32 H new ATOM 0 HG22 ILE A 4 1.499 -2.606 -7.083 1.00 50.32 H new ATOM 0 HG23 ILE A 4 2.833 -2.800 -8.246 1.00 50.32 H new ATOM 0 HD11 ILE A 4 6.425 -2.898 -5.761 1.00 5.24 H new ATOM 0 HD12 ILE A 4 5.112 -2.494 -4.630 1.00 5.24 H new ATOM 0 HD13 ILE A 4 4.877 -3.771 -5.848 1.00 5.24 H new ATOM 65 N ALA A 5 0.922 0.667 -6.176 1.00 40.34 N ATOM 66 CA ALA A 5 -0.506 0.900 -6.003 1.00 74.10 C ATOM 67 C ALA A 5 -0.995 2.021 -6.914 1.00 5.32 C ATOM 68 O ALA A 5 -2.165 2.064 -7.289 1.00 52.04 O ATOM 69 CB ALA A 5 -0.816 1.226 -4.549 1.00 65.43 C ATOM 0 H ALA A 5 1.512 1.137 -5.490 1.00 40.34 H new ATOM 0 HA ALA A 5 -1.033 -0.013 -6.280 1.00 74.10 H new ATOM 0 HB1 ALA A 5 -1.886 1.398 -4.435 1.00 65.43 H new ATOM 0 HB2 ALA A 5 -0.513 0.392 -3.916 1.00 65.43 H new ATOM 0 HB3 ALA A 5 -0.271 2.122 -4.253 1.00 65.43 H new ATOM 75 N GLY A 6 -0.089 2.929 -7.265 1.00 44.10 N ATOM 76 CA GLY A 6 -0.447 4.039 -8.128 1.00 41.23 C ATOM 77 C GLY A 6 -0.086 3.786 -9.579 1.00 32.34 C ATOM 78 O GLY A 6 -0.620 4.433 -10.480 1.00 3.20 O ATOM 0 H GLY A 6 0.886 2.915 -6.967 1.00 44.10 H new ATOM 0 HA2 GLY A 6 -1.518 4.225 -8.050 1.00 41.23 H new ATOM 0 HA3 GLY A 6 0.058 4.941 -7.783 1.00 41.23 H new ATOM 82 N ILE A 7 0.822 2.843 -9.805 1.00 24.15 N ATOM 83 CA ILE A 7 1.254 2.506 -11.156 1.00 13.54 C ATOM 84 C ILE A 7 0.063 2.156 -12.041 1.00 62.35 C ATOM 85 O ILE A 7 0.085 2.391 -13.250 1.00 65.30 O ATOM 86 CB ILE A 7 2.243 1.326 -11.153 1.00 51.12 C ATOM 87 CG1 ILE A 7 2.817 1.111 -12.555 1.00 23.21 C ATOM 88 CG2 ILE A 7 1.558 0.062 -10.656 1.00 11.03 C ATOM 89 CD1 ILE A 7 3.682 2.255 -13.036 1.00 22.22 C ATOM 0 H ILE A 7 1.273 2.298 -9.070 1.00 24.15 H new ATOM 0 HA ILE A 7 1.755 3.387 -11.557 1.00 13.54 H new ATOM 0 HB ILE A 7 3.064 1.561 -10.476 1.00 51.12 H new ATOM 0 HG12 ILE A 7 3.406 0.194 -12.561 1.00 23.21 H new ATOM 0 HG13 ILE A 7 1.996 0.967 -13.257 1.00 23.21 H new ATOM 0 HG21 ILE A 7 2.270 -0.763 -10.660 1.00 11.03 H new ATOM 0 HG22 ILE A 7 1.192 0.221 -9.642 1.00 11.03 H new ATOM 0 HG23 ILE A 7 0.720 -0.179 -11.310 1.00 11.03 H new ATOM 0 HD11 ILE A 7 4.054 2.034 -14.036 1.00 22.22 H new ATOM 0 HD12 ILE A 7 3.092 3.171 -13.063 1.00 22.22 H new ATOM 0 HD13 ILE A 7 4.524 2.385 -12.356 1.00 22.22 H new ATOM 101 N ILE A 8 -0.975 1.594 -11.432 1.00 74.11 N ATOM 102 CA ILE A 8 -2.176 1.214 -12.165 1.00 75.32 C ATOM 103 C ILE A 8 -3.015 2.437 -12.519 1.00 41.23 C ATOM 104 O ILE A 8 -3.758 2.432 -13.501 1.00 33.23 O ATOM 105 CB ILE A 8 -3.042 0.229 -11.356 1.00 44.15 C ATOM 106 CG1 ILE A 8 -3.598 0.913 -10.106 1.00 3.21 C ATOM 107 CG2 ILE A 8 -2.230 -1.001 -10.978 1.00 14.14 C ATOM 108 CD1 ILE A 8 -4.496 0.021 -9.278 1.00 25.12 C ATOM 0 H ILE A 8 -1.009 1.392 -10.433 1.00 74.11 H new ATOM 0 HA ILE A 8 -1.844 0.726 -13.081 1.00 75.32 H new ATOM 0 HB ILE A 8 -3.881 -0.089 -11.975 1.00 44.15 H new ATOM 0 HG12 ILE A 8 -2.767 1.253 -9.488 1.00 3.21 H new ATOM 0 HG13 ILE A 8 -4.156 1.800 -10.405 1.00 3.21 H new ATOM 0 HG21 ILE A 8 -2.855 -1.688 -10.407 1.00 14.14 H new ATOM 0 HG22 ILE A 8 -1.878 -1.497 -11.883 1.00 14.14 H new ATOM 0 HG23 ILE A 8 -1.374 -0.700 -10.373 1.00 14.14 H new ATOM 0 HD11 ILE A 8 -4.854 0.572 -8.408 1.00 25.12 H new ATOM 0 HD12 ILE A 8 -5.347 -0.298 -9.880 1.00 25.12 H new ATOM 0 HD13 ILE A 8 -3.936 -0.854 -8.948 1.00 25.12 H new ATOM 120 N LYS A 9 -2.889 3.487 -11.714 1.00 71.23 N ATOM 121 CA LYS A 9 -3.632 4.720 -11.943 1.00 12.32 C ATOM 122 C LYS A 9 -2.931 5.594 -12.978 1.00 3.33 C ATOM 123 O LYS A 9 -3.533 6.504 -13.547 1.00 53.24 O ATOM 124 CB LYS A 9 -3.793 5.493 -10.632 1.00 12.31 C ATOM 125 CG LYS A 9 -4.696 6.709 -10.749 1.00 75.25 C ATOM 126 CD LYS A 9 -5.322 7.070 -9.413 1.00 2.24 C ATOM 127 CE LYS A 9 -6.569 6.244 -9.139 1.00 54.23 C ATOM 128 NZ LYS A 9 -7.661 6.551 -10.105 1.00 45.40 N ATOM 0 H LYS A 9 -2.279 3.508 -10.897 1.00 71.23 H new ATOM 0 HA LYS A 9 -4.618 4.455 -12.325 1.00 12.32 H new ATOM 0 HB2 LYS A 9 -4.196 4.823 -9.872 1.00 12.31 H new ATOM 0 HB3 LYS A 9 -2.810 5.813 -10.286 1.00 12.31 H new ATOM 0 HG2 LYS A 9 -4.120 7.556 -11.123 1.00 75.25 H new ATOM 0 HG3 LYS A 9 -5.482 6.511 -11.478 1.00 75.25 H new ATOM 0 HD2 LYS A 9 -4.596 6.910 -8.615 1.00 2.24 H new ATOM 0 HD3 LYS A 9 -5.577 8.130 -9.404 1.00 2.24 H new ATOM 0 HE2 LYS A 9 -6.322 5.184 -9.195 1.00 54.23 H new ATOM 0 HE3 LYS A 9 -6.917 6.437 -8.124 1.00 54.23 H new ATOM 0 HZ1 LYS A 9 -8.580 6.325 -9.673 1.00 45.40 H new ATOM 0 HZ2 LYS A 9 -7.633 7.561 -10.351 1.00 45.40 H new ATOM 0 HZ3 LYS A 9 -7.534 5.981 -10.966 1.00 45.40 H new ATOM 142 N VAL A 10 -1.654 5.311 -13.217 1.00 52.22 N ATOM 143 CA VAL A 10 -0.872 6.070 -14.186 1.00 24.24 C ATOM 144 C VAL A 10 -0.665 5.274 -15.469 1.00 65.23 C ATOM 145 O VAL A 10 -0.442 5.845 -16.537 1.00 4.52 O ATOM 146 CB VAL A 10 0.502 6.464 -13.612 1.00 23.14 C ATOM 147 CG1 VAL A 10 1.273 7.316 -14.608 1.00 50.32 C ATOM 148 CG2 VAL A 10 0.336 7.195 -12.288 1.00 43.32 C ATOM 0 H VAL A 10 -1.140 4.562 -12.753 1.00 52.22 H new ATOM 0 HA VAL A 10 -1.437 6.975 -14.410 1.00 24.24 H new ATOM 0 HB VAL A 10 1.074 5.555 -13.430 1.00 23.14 H new ATOM 0 HG11 VAL A 10 2.241 7.584 -14.185 1.00 50.32 H new ATOM 0 HG12 VAL A 10 1.423 6.753 -15.529 1.00 50.32 H new ATOM 0 HG13 VAL A 10 0.708 8.222 -14.825 1.00 50.32 H new ATOM 0 HG21 VAL A 10 1.317 7.466 -11.897 1.00 43.32 H new ATOM 0 HG22 VAL A 10 -0.255 8.098 -12.442 1.00 43.32 H new ATOM 0 HG23 VAL A 10 -0.172 6.546 -11.575 1.00 43.32 H new ATOM 158 N ILE A 11 -0.740 3.952 -15.358 1.00 32.12 N ATOM 159 CA ILE A 11 -0.563 3.077 -16.510 1.00 44.22 C ATOM 160 C ILE A 11 -1.469 3.496 -17.663 1.00 21.21 C ATOM 161 O ILE A 11 -1.137 3.299 -18.832 1.00 4.10 O ATOM 162 CB ILE A 11 -0.852 1.608 -16.152 1.00 34.24 C ATOM 163 CG1 ILE A 11 -0.433 0.688 -17.300 1.00 22.53 C ATOM 164 CG2 ILE A 11 -2.328 1.422 -15.829 1.00 44.41 C ATOM 165 CD1 ILE A 11 -0.125 -0.726 -16.859 1.00 62.41 C ATOM 0 H ILE A 11 -0.922 3.463 -14.481 1.00 32.12 H new ATOM 0 HA ILE A 11 0.479 3.168 -16.818 1.00 44.22 H new ATOM 0 HB ILE A 11 -0.270 1.344 -15.269 1.00 34.24 H new ATOM 0 HG12 ILE A 11 -1.229 0.663 -18.044 1.00 22.53 H new ATOM 0 HG13 ILE A 11 0.446 1.107 -17.789 1.00 22.53 H new ATOM 0 HG21 ILE A 11 -2.517 0.378 -15.578 1.00 44.41 H new ATOM 0 HG22 ILE A 11 -2.598 2.053 -14.982 1.00 44.41 H new ATOM 0 HG23 ILE A 11 -2.928 1.701 -16.695 1.00 44.41 H new ATOM 0 HD11 ILE A 11 0.165 -1.322 -17.724 1.00 62.41 H new ATOM 0 HD12 ILE A 11 0.692 -0.712 -16.138 1.00 62.41 H new ATOM 0 HD13 ILE A 11 -1.010 -1.164 -16.397 1.00 62.41 H new ATOM 177 N LYS A 12 -2.616 4.076 -17.326 1.00 3.21 N ATOM 178 CA LYS A 12 -3.570 4.527 -18.332 1.00 34.44 C ATOM 179 C LYS A 12 -3.056 5.768 -19.053 1.00 44.01 C ATOM 180 O LYS A 12 -3.094 5.845 -20.281 1.00 71.40 O ATOM 181 CB LYS A 12 -4.924 4.825 -17.682 1.00 44.44 C ATOM 182 CG LYS A 12 -5.496 3.654 -16.902 1.00 41.45 C ATOM 183 CD LYS A 12 -5.995 2.558 -17.829 1.00 14.42 C ATOM 184 CE LYS A 12 -7.343 2.914 -18.437 1.00 34.00 C ATOM 185 NZ LYS A 12 -7.886 1.805 -19.269 1.00 75.30 N ATOM 0 H LYS A 12 -2.907 4.245 -16.363 1.00 3.21 H new ATOM 0 HA LYS A 12 -3.692 3.729 -19.064 1.00 34.44 H new ATOM 0 HB2 LYS A 12 -4.816 5.678 -17.013 1.00 44.44 H new ATOM 0 HB3 LYS A 12 -5.633 5.116 -18.457 1.00 44.44 H new ATOM 0 HG2 LYS A 12 -4.732 3.250 -16.238 1.00 41.45 H new ATOM 0 HG3 LYS A 12 -6.315 4.000 -16.272 1.00 41.45 H new ATOM 0 HD2 LYS A 12 -5.268 2.393 -18.624 1.00 14.42 H new ATOM 0 HD3 LYS A 12 -6.080 1.623 -17.276 1.00 14.42 H new ATOM 0 HE2 LYS A 12 -8.049 3.150 -17.641 1.00 34.00 H new ATOM 0 HE3 LYS A 12 -7.240 3.810 -19.049 1.00 34.00 H new ATOM 0 HZ1 LYS A 12 -8.805 2.087 -19.665 1.00 75.30 H new ATOM 0 HZ2 LYS A 12 -7.224 1.596 -20.044 1.00 75.30 H new ATOM 0 HZ3 LYS A 12 -8.008 0.957 -18.680 1.00 75.30 H new ATOM 199 N SER A 13 -2.573 6.737 -18.282 1.00 41.43 N ATOM 200 CA SER A 13 -2.052 7.976 -18.848 1.00 53.43 C ATOM 201 C SER A 13 -0.720 7.735 -19.552 1.00 75.42 C ATOM 202 O SER A 13 -0.350 8.464 -20.473 1.00 73.45 O ATOM 203 CB SER A 13 -1.879 9.029 -17.752 1.00 51.41 C ATOM 204 OG SER A 13 -3.135 9.466 -17.262 1.00 3.34 O ATOM 0 H SER A 13 -2.532 6.688 -17.264 1.00 41.43 H new ATOM 0 HA SER A 13 -2.770 8.340 -19.583 1.00 53.43 H new ATOM 0 HB2 SER A 13 -1.290 8.614 -16.934 1.00 51.41 H new ATOM 0 HB3 SER A 13 -1.322 9.880 -18.145 1.00 51.41 H new ATOM 0 HG SER A 13 -2.997 10.137 -16.561 1.00 3.34 H new ATOM 210 N LEU A 14 -0.004 6.706 -19.112 1.00 11.33 N ATOM 211 CA LEU A 14 1.288 6.367 -19.698 1.00 74.54 C ATOM 212 C LEU A 14 1.118 5.836 -21.118 1.00 61.33 C ATOM 213 O LEU A 14 1.801 6.278 -22.042 1.00 65.13 O ATOM 214 CB LEU A 14 2.004 5.327 -18.835 1.00 63.32 C ATOM 215 CG LEU A 14 3.463 5.045 -19.196 1.00 43.21 C ATOM 216 CD1 LEU A 14 4.269 6.335 -19.208 1.00 54.21 C ATOM 217 CD2 LEU A 14 4.070 4.045 -18.223 1.00 71.43 C ATOM 0 H LEU A 14 -0.296 6.092 -18.352 1.00 11.33 H new ATOM 0 HA LEU A 14 1.891 7.274 -19.738 1.00 74.54 H new ATOM 0 HB2 LEU A 14 1.965 5.656 -17.797 1.00 63.32 H new ATOM 0 HB3 LEU A 14 1.449 4.391 -18.894 1.00 63.32 H new ATOM 0 HG LEU A 14 3.492 4.612 -20.196 1.00 43.21 H new ATOM 0 HD11 LEU A 14 5.305 6.115 -19.467 1.00 54.21 H new ATOM 0 HD12 LEU A 14 3.849 7.020 -19.945 1.00 54.21 H new ATOM 0 HD13 LEU A 14 4.232 6.796 -18.221 1.00 54.21 H new ATOM 0 HD21 LEU A 14 5.108 3.857 -18.496 1.00 71.43 H new ATOM 0 HD22 LEU A 14 4.028 4.450 -17.212 1.00 71.43 H new ATOM 0 HD23 LEU A 14 3.509 3.111 -18.264 1.00 71.43 H new ATOM 229 N ILE A 15 0.202 4.888 -21.284 1.00 63.55 N ATOM 230 CA ILE A 15 -0.059 4.299 -22.592 1.00 51.43 C ATOM 231 C ILE A 15 -0.619 5.337 -23.560 1.00 21.14 C ATOM 232 O ILE A 15 -0.478 5.206 -24.775 1.00 32.41 O ATOM 233 CB ILE A 15 -1.046 3.121 -22.493 1.00 12.52 C ATOM 234 CG1 ILE A 15 -0.496 2.045 -21.555 1.00 72.43 C ATOM 235 CG2 ILE A 15 -1.319 2.541 -23.872 1.00 53.34 C ATOM 236 CD1 ILE A 15 -1.553 1.088 -21.048 1.00 65.24 C ATOM 0 H ILE A 15 -0.372 4.511 -20.529 1.00 63.55 H new ATOM 0 HA ILE A 15 0.896 3.931 -22.968 1.00 51.43 H new ATOM 0 HB ILE A 15 -1.987 3.488 -22.083 1.00 12.52 H new ATOM 0 HG12 ILE A 15 0.275 1.479 -22.077 1.00 72.43 H new ATOM 0 HG13 ILE A 15 -0.016 2.527 -20.704 1.00 72.43 H new ATOM 0 HG21 ILE A 15 -2.018 1.709 -23.785 1.00 53.34 H new ATOM 0 HG22 ILE A 15 -1.749 3.311 -24.512 1.00 53.34 H new ATOM 0 HG23 ILE A 15 -0.386 2.186 -24.309 1.00 53.34 H new ATOM 0 HD11 ILE A 15 -1.092 0.353 -20.389 1.00 65.24 H new ATOM 0 HD12 ILE A 15 -2.312 1.643 -20.497 1.00 65.24 H new ATOM 0 HD13 ILE A 15 -2.017 0.578 -21.892 1.00 65.24 H new ATOM 248 N GLU A 16 -1.252 6.369 -23.011 1.00 34.32 N ATOM 249 CA GLU A 16 -1.832 7.429 -23.826 1.00 55.50 C ATOM 250 C GLU A 16 -0.741 8.279 -24.471 1.00 22.32 C ATOM 251 O GLU A 16 -0.672 8.394 -25.694 1.00 51.01 O ATOM 252 CB GLU A 16 -2.747 8.314 -22.976 1.00 41.20 C ATOM 253 CG GLU A 16 -3.888 8.940 -23.760 1.00 11.32 C ATOM 254 CD GLU A 16 -5.134 8.076 -23.767 1.00 51.20 C ATOM 255 OE1 GLU A 16 -6.168 8.523 -23.227 1.00 70.31 O ATOM 256 OE2 GLU A 16 -5.076 6.954 -24.312 1.00 5.13 O ATOM 0 H GLU A 16 -1.376 6.493 -22.006 1.00 34.32 H new ATOM 0 HA GLU A 16 -2.420 6.963 -24.616 1.00 55.50 H new ATOM 0 HB2 GLU A 16 -3.160 7.719 -22.162 1.00 41.20 H new ATOM 0 HB3 GLU A 16 -2.152 9.106 -22.521 1.00 41.20 H new ATOM 0 HG2 GLU A 16 -4.128 9.913 -23.331 1.00 11.32 H new ATOM 0 HG3 GLU A 16 -3.566 9.115 -24.787 1.00 11.32 H new ATOM 263 N GLN A 17 0.109 8.871 -23.638 1.00 62.02 N ATOM 264 CA GLN A 17 1.197 9.711 -24.127 1.00 35.42 C ATOM 265 C GLN A 17 2.132 8.917 -25.033 1.00 53.34 C ATOM 266 O GLN A 17 2.601 9.423 -26.053 1.00 70.33 O ATOM 267 CB GLN A 17 1.982 10.299 -22.953 1.00 70.43 C ATOM 268 CG GLN A 17 2.482 9.252 -21.971 1.00 2.13 C ATOM 269 CD GLN A 17 3.194 9.863 -20.780 1.00 30.23 C ATOM 270 OE1 GLN A 17 4.311 10.366 -20.901 1.00 1.33 O ATOM 271 NE2 GLN A 17 2.549 9.822 -19.620 1.00 23.35 N ATOM 0 H GLN A 17 0.066 8.785 -22.623 1.00 62.02 H new ATOM 0 HA GLN A 17 0.762 10.524 -24.708 1.00 35.42 H new ATOM 0 HB2 GLN A 17 2.834 10.858 -23.340 1.00 70.43 H new ATOM 0 HB3 GLN A 17 1.348 11.010 -22.422 1.00 70.43 H new ATOM 0 HG2 GLN A 17 1.639 8.657 -21.620 1.00 2.13 H new ATOM 0 HG3 GLN A 17 3.160 8.571 -22.485 1.00 2.13 H new ATOM 0 HE21 GLN A 17 1.624 9.395 -19.565 1.00 23.35 H new ATOM 0 HE22 GLN A 17 2.978 10.217 -18.783 1.00 23.35 H new ATOM 280 N PHE A 18 2.399 7.672 -24.655 1.00 20.22 N ATOM 281 CA PHE A 18 3.280 6.809 -25.433 1.00 73.51 C ATOM 282 C PHE A 18 2.811 6.718 -26.882 1.00 41.45 C ATOM 283 O PHE A 18 3.486 7.193 -27.797 1.00 0.24 O ATOM 284 CB PHE A 18 3.334 5.410 -24.815 1.00 63.11 C ATOM 285 CG PHE A 18 4.609 5.133 -24.070 1.00 13.11 C ATOM 286 CD1 PHE A 18 5.556 4.266 -24.590 1.00 4.23 C ATOM 287 CD2 PHE A 18 4.859 5.739 -22.849 1.00 53.44 C ATOM 288 CE1 PHE A 18 6.730 4.010 -23.907 1.00 24.42 C ATOM 289 CE2 PHE A 18 6.031 5.487 -22.162 1.00 51.02 C ATOM 290 CZ PHE A 18 6.967 4.620 -22.691 1.00 3.11 C ATOM 0 H PHE A 18 2.018 7.238 -23.814 1.00 20.22 H new ATOM 0 HA PHE A 18 4.279 7.244 -25.419 1.00 73.51 H new ATOM 0 HB2 PHE A 18 2.491 5.289 -24.134 1.00 63.11 H new ATOM 0 HB3 PHE A 18 3.215 4.668 -25.604 1.00 63.11 H new ATOM 0 HD1 PHE A 18 5.375 3.785 -25.540 1.00 4.23 H new ATOM 0 HD2 PHE A 18 4.129 6.416 -22.430 1.00 53.44 H new ATOM 0 HE1 PHE A 18 7.461 3.333 -24.324 1.00 24.42 H new ATOM 0 HE2 PHE A 18 6.215 5.967 -21.212 1.00 51.02 H new ATOM 0 HZ PHE A 18 7.883 4.419 -22.155 1.00 3.11 H new ATOM 300 N THR A 19 1.649 6.105 -27.086 1.00 23.34 N ATOM 301 CA THR A 19 1.090 5.950 -28.423 1.00 22.05 C ATOM 302 C THR A 19 1.032 7.287 -29.152 1.00 62.04 C ATOM 303 O THR A 19 0.404 8.235 -28.683 1.00 23.02 O ATOM 304 CB THR A 19 -0.325 5.343 -28.373 1.00 2.31 C ATOM 305 OG1 THR A 19 -1.211 6.224 -27.674 1.00 13.21 O ATOM 306 CG2 THR A 19 -0.307 3.985 -27.688 1.00 75.13 C ATOM 0 H THR A 19 1.076 5.708 -26.341 1.00 23.34 H new ATOM 0 HA THR A 19 1.749 5.272 -28.965 1.00 22.05 H new ATOM 0 HB THR A 19 -0.677 5.211 -29.396 1.00 2.31 H new ATOM 0 HG1 THR A 19 -0.934 7.152 -27.823 1.00 13.21 H new ATOM 0 HG21 THR A 19 -1.317 3.576 -27.664 1.00 75.13 H new ATOM 0 HG22 THR A 19 0.346 3.308 -28.239 1.00 75.13 H new ATOM 0 HG23 THR A 19 0.063 4.096 -26.669 1.00 75.13 H new