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+ -165:sc= 0 (180deg=-0.0673) 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= -0.131 K(o=-0.13,f=-1.6!) USER MOD Single : A 19 THR OG1 : rot -17:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 1.920 2.324 -2.125 1.00 14.13 N ATOM 21 CA GLY A 2 2.406 3.660 -2.417 1.00 33.13 C ATOM 22 C GLY A 2 2.584 3.900 -3.903 1.00 23.03 C ATOM 23 O GLY A 2 1.797 4.617 -4.521 1.00 43.21 O ATOM 0 HA2 GLY A 2 1.707 4.393 -2.015 1.00 33.13 H new ATOM 0 HA3 GLY A 2 3.358 3.816 -1.910 1.00 33.13 H new ATOM 27 N ILE A 3 3.622 3.301 -4.477 1.00 31.53 N ATOM 28 CA ILE A 3 3.901 3.454 -5.899 1.00 60.31 C ATOM 29 C ILE A 3 3.202 2.373 -6.716 1.00 73.41 C ATOM 30 O ILE A 3 2.863 2.583 -7.881 1.00 64.54 O ATOM 31 CB ILE A 3 5.413 3.400 -6.185 1.00 24.20 C ATOM 32 CG1 ILE A 3 6.160 4.388 -5.286 1.00 70.15 C ATOM 33 CG2 ILE A 3 5.686 3.699 -7.652 1.00 22.44 C ATOM 34 CD1 ILE A 3 5.730 5.825 -5.481 1.00 12.13 C ATOM 0 H ILE A 3 4.283 2.705 -3.979 1.00 31.53 H new ATOM 0 HA ILE A 3 3.519 4.432 -6.192 1.00 60.31 H new ATOM 0 HB ILE A 3 5.773 2.395 -5.966 1.00 24.20 H new ATOM 0 HG12 ILE A 3 6.004 4.109 -4.244 1.00 70.15 H new ATOM 0 HG13 ILE A 3 7.229 4.307 -5.481 1.00 70.15 H new ATOM 0 HG21 ILE A 3 6.759 3.657 -7.838 1.00 22.44 H new ATOM 0 HG22 ILE A 3 5.181 2.960 -8.274 1.00 22.44 H new ATOM 0 HG23 ILE A 3 5.314 4.694 -7.896 1.00 22.44 H new ATOM 0 HD11 ILE A 3 6.300 6.469 -4.812 1.00 12.13 H new ATOM 0 HD12 ILE A 3 5.912 6.122 -6.514 1.00 12.13 H new ATOM 0 HD13 ILE A 3 4.667 5.920 -5.258 1.00 12.13 H new ATOM 46 N ILE A 4 2.987 1.217 -6.097 1.00 32.12 N ATOM 47 CA ILE A 4 2.325 0.104 -6.766 1.00 32.22 C ATOM 48 C ILE A 4 0.830 0.364 -6.918 1.00 0.31 C ATOM 49 O ILE A 4 0.182 -0.182 -7.810 1.00 41.01 O ATOM 50 CB ILE A 4 2.529 -1.216 -5.999 1.00 10.14 C ATOM 51 CG1 ILE A 4 4.021 -1.516 -5.844 1.00 44.14 C ATOM 52 CG2 ILE A 4 1.825 -2.359 -6.714 1.00 54.12 C ATOM 53 CD1 ILE A 4 4.312 -2.670 -4.911 1.00 64.55 C ATOM 0 H ILE A 4 3.262 1.027 -5.133 1.00 32.12 H new ATOM 0 HA ILE A 4 2.778 0.015 -7.753 1.00 32.22 H new ATOM 0 HB ILE A 4 2.093 -1.112 -5.005 1.00 10.14 H new ATOM 0 HG12 ILE A 4 4.443 -1.737 -6.825 1.00 44.14 H new ATOM 0 HG13 ILE A 4 4.526 -0.624 -5.474 1.00 44.14 H new ATOM 0 HG21 ILE A 4 1.979 -3.285 -6.159 1.00 54.12 H new ATOM 0 HG22 ILE A 4 0.758 -2.147 -6.777 1.00 54.12 H new ATOM 0 HG23 ILE A 4 2.233 -2.466 -7.719 1.00 54.12 H new ATOM 0 HD11 ILE A 4 5.389 -2.825 -4.849 1.00 64.55 H new ATOM 0 HD12 ILE A 4 3.921 -2.444 -3.919 1.00 64.55 H new ATOM 0 HD13 ILE A 4 3.836 -3.574 -5.291 1.00 64.55 H new ATOM 65 N ALA A 5 0.289 1.204 -6.041 1.00 41.13 N ATOM 66 CA ALA A 5 -1.129 1.541 -6.080 1.00 64.34 C ATOM 67 C ALA A 5 -1.402 2.649 -7.091 1.00 0.51 C ATOM 68 O ALA A 5 -2.511 2.771 -7.609 1.00 12.01 O ATOM 69 CB ALA A 5 -1.611 1.953 -4.698 1.00 14.23 C ATOM 0 H ALA A 5 0.811 1.663 -5.295 1.00 41.13 H new ATOM 0 HA ALA A 5 -1.680 0.655 -6.395 1.00 64.34 H new ATOM 0 HB1 ALA A 5 -2.671 2.202 -4.742 1.00 14.23 H new ATOM 0 HB2 ALA A 5 -1.460 1.130 -4.000 1.00 14.23 H new ATOM 0 HB3 ALA A 5 -1.048 2.823 -4.361 1.00 14.23 H new ATOM 75 N GLY A 6 -0.383 3.458 -7.366 1.00 65.44 N ATOM 76 CA GLY A 6 -0.534 4.547 -8.314 1.00 32.45 C ATOM 77 C GLY A 6 0.049 4.218 -9.673 1.00 45.03 C ATOM 78 O GLY A 6 -0.271 4.870 -10.668 1.00 32.24 O ATOM 0 H GLY A 6 0.545 3.379 -6.949 1.00 65.44 H new ATOM 0 HA2 GLY A 6 -1.592 4.785 -8.424 1.00 32.45 H new ATOM 0 HA3 GLY A 6 -0.046 5.438 -7.919 1.00 32.45 H new ATOM 82 N ILE A 7 0.910 3.206 -9.717 1.00 55.23 N ATOM 83 CA ILE A 7 1.539 2.793 -10.965 1.00 44.43 C ATOM 84 C ILE A 7 0.497 2.535 -12.048 1.00 21.31 C ATOM 85 O ILE A 7 0.743 2.776 -13.230 1.00 55.31 O ATOM 86 CB ILE A 7 2.390 1.524 -10.774 1.00 21.14 C ATOM 87 CG1 ILE A 7 3.126 1.176 -12.069 1.00 54.14 C ATOM 88 CG2 ILE A 7 1.515 0.362 -10.327 1.00 11.43 C ATOM 89 CD1 ILE A 7 4.042 2.276 -12.558 1.00 23.23 C ATOM 0 H ILE A 7 1.187 2.658 -8.903 1.00 55.23 H new ATOM 0 HA ILE A 7 2.188 3.612 -11.277 1.00 44.43 H new ATOM 0 HB ILE A 7 3.131 1.715 -9.998 1.00 21.14 H new ATOM 0 HG12 ILE A 7 3.711 0.270 -11.912 1.00 54.14 H new ATOM 0 HG13 ILE A 7 2.394 0.952 -12.845 1.00 54.14 H new ATOM 0 HG21 ILE A 7 2.131 -0.528 -10.196 1.00 11.43 H new ATOM 0 HG22 ILE A 7 1.033 0.612 -9.382 1.00 11.43 H new ATOM 0 HG23 ILE A 7 0.753 0.168 -11.082 1.00 11.43 H new ATOM 0 HD11 ILE A 7 4.530 1.960 -13.480 1.00 23.23 H new ATOM 0 HD12 ILE A 7 3.459 3.178 -12.747 1.00 23.23 H new ATOM 0 HD13 ILE A 7 4.797 2.484 -11.800 1.00 23.23 H new ATOM 101 N ILE A 8 -0.667 2.044 -11.636 1.00 23.14 N ATOM 102 CA ILE A 8 -1.748 1.756 -12.570 1.00 64.51 C ATOM 103 C ILE A 8 -2.372 3.041 -13.102 1.00 31.00 C ATOM 104 O ILE A 8 -2.857 3.087 -14.233 1.00 13.44 O ATOM 105 CB ILE A 8 -2.846 0.898 -11.913 1.00 44.05 C ATOM 106 CG1 ILE A 8 -3.536 1.683 -10.796 1.00 21.30 C ATOM 107 CG2 ILE A 8 -2.255 -0.396 -11.373 1.00 10.40 C ATOM 108 CD1 ILE A 8 -4.640 0.911 -10.109 1.00 34.42 C ATOM 0 H ILE A 8 -0.885 1.837 -10.661 1.00 23.14 H new ATOM 0 HA ILE A 8 -1.310 1.199 -13.398 1.00 64.51 H new ATOM 0 HB ILE A 8 -3.591 0.646 -12.668 1.00 44.05 H new ATOM 0 HG12 ILE A 8 -2.792 1.975 -10.055 1.00 21.30 H new ATOM 0 HG13 ILE A 8 -3.950 2.602 -11.211 1.00 21.30 H new ATOM 0 HG21 ILE A 8 -3.043 -0.991 -10.912 1.00 10.40 H new ATOM 0 HG22 ILE A 8 -1.806 -0.960 -12.191 1.00 10.40 H new ATOM 0 HG23 ILE A 8 -1.492 -0.165 -10.629 1.00 10.40 H new ATOM 0 HD11 ILE A 8 -5.085 1.529 -9.329 1.00 34.42 H new ATOM 0 HD12 ILE A 8 -5.404 0.642 -10.838 1.00 34.42 H new ATOM 0 HD13 ILE A 8 -4.228 0.005 -9.664 1.00 34.42 H new ATOM 120 N LYS A 9 -2.355 4.085 -12.280 1.00 33.42 N ATOM 121 CA LYS A 9 -2.917 5.373 -12.667 1.00 43.40 C ATOM 122 C LYS A 9 -1.966 6.125 -13.593 1.00 4.24 C ATOM 123 O LYS A 9 -2.373 7.043 -14.305 1.00 4.33 O ATOM 124 CB LYS A 9 -3.211 6.218 -11.425 1.00 52.35 C ATOM 125 CG LYS A 9 -4.646 6.106 -10.939 1.00 62.44 C ATOM 126 CD LYS A 9 -4.786 5.050 -9.856 1.00 31.42 C ATOM 127 CE LYS A 9 -5.847 5.435 -8.837 1.00 34.45 C ATOM 128 NZ LYS A 9 -5.383 6.527 -7.938 1.00 3.05 N ATOM 0 H LYS A 9 -1.958 4.064 -11.341 1.00 33.42 H new ATOM 0 HA LYS A 9 -3.848 5.189 -13.203 1.00 43.40 H new ATOM 0 HB2 LYS A 9 -2.539 5.914 -10.622 1.00 52.35 H new ATOM 0 HB3 LYS A 9 -2.992 7.263 -11.646 1.00 52.35 H new ATOM 0 HG2 LYS A 9 -4.977 7.070 -10.553 1.00 62.44 H new ATOM 0 HG3 LYS A 9 -5.297 5.858 -11.777 1.00 62.44 H new ATOM 0 HD2 LYS A 9 -5.046 4.094 -10.310 1.00 31.42 H new ATOM 0 HD3 LYS A 9 -3.829 4.914 -9.353 1.00 31.42 H new ATOM 0 HE2 LYS A 9 -6.751 5.752 -9.357 1.00 34.45 H new ATOM 0 HE3 LYS A 9 -6.112 4.562 -8.241 1.00 34.45 H new ATOM 0 HZ1 LYS A 9 -6.013 6.588 -7.113 1.00 3.05 H new ATOM 0 HZ2 LYS A 9 -4.414 6.326 -7.620 1.00 3.05 H new ATOM 0 HZ3 LYS A 9 -5.398 7.430 -8.453 1.00 3.05 H new ATOM 142 N VAL A 10 -0.697 5.729 -13.579 1.00 2.04 N ATOM 143 CA VAL A 10 0.312 6.364 -14.419 1.00 33.23 C ATOM 144 C VAL A 10 0.542 5.567 -15.698 1.00 54.52 C ATOM 145 O VAL A 10 0.610 6.134 -16.790 1.00 24.44 O ATOM 146 CB VAL A 10 1.651 6.513 -13.672 1.00 52.14 C ATOM 147 CG1 VAL A 10 2.641 7.312 -14.506 1.00 52.13 C ATOM 148 CG2 VAL A 10 1.434 7.167 -12.316 1.00 23.41 C ATOM 0 H VAL A 10 -0.343 4.971 -12.995 1.00 2.04 H new ATOM 0 HA VAL A 10 -0.065 7.354 -14.674 1.00 33.23 H new ATOM 0 HB VAL A 10 2.069 5.520 -13.508 1.00 52.14 H new ATOM 0 HG11 VAL A 10 3.581 7.407 -13.963 1.00 52.13 H new ATOM 0 HG12 VAL A 10 2.818 6.798 -15.451 1.00 52.13 H new ATOM 0 HG13 VAL A 10 2.234 8.304 -14.703 1.00 52.13 H new ATOM 0 HG21 VAL A 10 2.390 7.265 -11.802 1.00 23.41 H new ATOM 0 HG22 VAL A 10 0.994 8.155 -12.455 1.00 23.41 H new ATOM 0 HG23 VAL A 10 0.762 6.551 -11.718 1.00 23.41 H new ATOM 158 N ILE A 11 0.659 4.252 -15.556 1.00 60.45 N ATOM 159 CA ILE A 11 0.879 3.377 -16.702 1.00 5.14 C ATOM 160 C ILE A 11 -0.150 3.635 -17.797 1.00 3.43 C ATOM 161 O ILE A 11 0.133 3.464 -18.983 1.00 13.12 O ATOM 162 CB ILE A 11 0.819 1.893 -16.296 1.00 64.40 C ATOM 163 CG1 ILE A 11 1.286 1.006 -17.452 1.00 42.15 C ATOM 164 CG2 ILE A 11 -0.592 1.517 -15.870 1.00 22.34 C ATOM 165 CD1 ILE A 11 1.515 -0.435 -17.055 1.00 22.23 C ATOM 0 H ILE A 11 0.605 3.768 -14.660 1.00 60.45 H new ATOM 0 HA ILE A 11 1.875 3.601 -17.084 1.00 5.14 H new ATOM 0 HB ILE A 11 1.487 1.736 -15.449 1.00 64.40 H new ATOM 0 HG12 ILE A 11 0.543 1.041 -18.249 1.00 42.15 H new ATOM 0 HG13 ILE A 11 2.211 1.413 -17.861 1.00 42.15 H new ATOM 0 HG21 ILE A 11 -0.618 0.465 -15.586 1.00 22.34 H new ATOM 0 HG22 ILE A 11 -0.891 2.130 -15.020 1.00 22.34 H new ATOM 0 HG23 ILE A 11 -1.280 1.686 -16.699 1.00 22.34 H new ATOM 0 HD11 ILE A 11 1.844 -1.004 -17.924 1.00 22.23 H new ATOM 0 HD12 ILE A 11 2.280 -0.482 -16.280 1.00 22.23 H new ATOM 0 HD13 ILE A 11 0.586 -0.860 -16.674 1.00 22.23 H new ATOM 177 N LYS A 12 -1.345 4.051 -17.392 1.00 31.45 N ATOM 178 CA LYS A 12 -2.417 4.336 -18.337 1.00 54.53 C ATOM 179 C LYS A 12 -2.133 5.621 -19.110 1.00 35.32 C ATOM 180 O LYS A 12 -2.358 5.692 -20.318 1.00 64.21 O ATOM 181 CB LYS A 12 -3.755 4.456 -17.603 1.00 23.41 C ATOM 182 CG LYS A 12 -4.247 3.143 -17.019 1.00 31.30 C ATOM 183 CD LYS A 12 -4.717 2.191 -18.106 1.00 32.42 C ATOM 184 CE LYS A 12 -5.316 0.923 -17.516 1.00 15.34 C ATOM 185 NZ LYS A 12 -6.180 0.209 -18.496 1.00 63.15 N ATOM 0 H LYS A 12 -1.595 4.198 -16.414 1.00 31.45 H new ATOM 0 HA LYS A 12 -2.471 3.510 -19.046 1.00 54.53 H new ATOM 0 HB2 LYS A 12 -3.655 5.187 -16.800 1.00 23.41 H new ATOM 0 HB3 LYS A 12 -4.506 4.841 -18.293 1.00 23.41 H new ATOM 0 HG2 LYS A 12 -3.446 2.676 -16.446 1.00 31.30 H new ATOM 0 HG3 LYS A 12 -5.065 3.336 -16.325 1.00 31.30 H new ATOM 0 HD2 LYS A 12 -5.459 2.688 -18.731 1.00 32.42 H new ATOM 0 HD3 LYS A 12 -3.878 1.932 -18.752 1.00 32.42 H new ATOM 0 HE2 LYS A 12 -4.514 0.261 -17.189 1.00 15.34 H new ATOM 0 HE3 LYS A 12 -5.902 1.175 -16.632 1.00 15.34 H new ATOM 0 HZ1 LYS A 12 -6.569 -0.649 -18.055 1.00 63.15 H new ATOM 0 HZ2 LYS A 12 -6.960 0.831 -18.789 1.00 63.15 H new ATOM 0 HZ3 LYS A 12 -5.616 -0.055 -19.329 1.00 63.15 H new ATOM 199 N SER A 13 -1.638 6.633 -18.405 1.00 22.31 N ATOM 200 CA SER A 13 -1.325 7.915 -19.025 1.00 13.25 C ATOM 201 C SER A 13 -0.027 7.831 -19.822 1.00 13.41 C ATOM 202 O SER A 13 0.177 8.580 -20.779 1.00 10.05 O ATOM 203 CB SER A 13 -1.213 9.007 -17.958 1.00 64.44 C ATOM 204 OG SER A 13 -1.298 10.297 -18.538 1.00 73.22 O ATOM 0 H SER A 13 -1.445 6.590 -17.404 1.00 22.31 H new ATOM 0 HA SER A 13 -2.135 8.167 -19.710 1.00 13.25 H new ATOM 0 HB2 SER A 13 -2.007 8.883 -17.221 1.00 64.44 H new ATOM 0 HB3 SER A 13 -0.267 8.905 -17.427 1.00 64.44 H new ATOM 0 HG SER A 13 -1.225 10.977 -17.836 1.00 73.22 H new ATOM 210 N LEU A 14 0.847 6.915 -19.421 1.00 43.34 N ATOM 211 CA LEU A 14 2.127 6.732 -20.098 1.00 31.24 C ATOM 212 C LEU A 14 1.926 6.158 -21.496 1.00 62.34 C ATOM 213 O LEU A 14 2.542 6.615 -22.460 1.00 31.22 O ATOM 214 CB LEU A 14 3.031 5.808 -19.279 1.00 74.25 C ATOM 215 CG LEU A 14 4.446 5.603 -19.820 1.00 23.12 C ATOM 216 CD1 LEU A 14 5.169 6.935 -19.941 1.00 44.31 C ATOM 217 CD2 LEU A 14 5.226 4.650 -18.925 1.00 50.40 C ATOM 0 H LEU A 14 0.694 6.288 -18.631 1.00 43.34 H new ATOM 0 HA LEU A 14 2.604 7.708 -20.192 1.00 31.24 H new ATOM 0 HB2 LEU A 14 3.104 6.207 -18.267 1.00 74.25 H new ATOM 0 HB3 LEU A 14 2.548 4.834 -19.203 1.00 74.25 H new ATOM 0 HG LEU A 14 4.374 5.160 -20.813 1.00 23.12 H new ATOM 0 HD11 LEU A 14 6.175 6.769 -20.328 1.00 44.31 H new ATOM 0 HD12 LEU A 14 4.621 7.586 -20.622 1.00 44.31 H new ATOM 0 HD13 LEU A 14 5.231 7.406 -18.960 1.00 44.31 H new ATOM 0 HD21 LEU A 14 6.231 4.516 -19.325 1.00 50.40 H new ATOM 0 HD22 LEU A 14 5.288 5.065 -17.919 1.00 50.40 H new ATOM 0 HD23 LEU A 14 4.718 3.686 -18.889 1.00 50.40 H new ATOM 229 N ILE A 15 1.060 5.156 -21.600 1.00 71.43 N ATOM 230 CA ILE A 15 0.776 4.522 -22.882 1.00 33.23 C ATOM 231 C ILE A 15 0.051 5.480 -23.820 1.00 52.33 C ATOM 232 O ILE A 15 0.132 5.349 -25.041 1.00 64.10 O ATOM 233 CB ILE A 15 -0.077 3.251 -22.705 1.00 2.43 C ATOM 234 CG1 ILE A 15 0.639 2.253 -21.792 1.00 42.35 C ATOM 235 CG2 ILE A 15 -0.376 2.621 -24.057 1.00 4.41 C ATOM 236 CD1 ILE A 15 -0.276 1.195 -21.219 1.00 33.24 C ATOM 0 H ILE A 15 0.543 4.766 -20.812 1.00 71.43 H new ATOM 0 HA ILE A 15 1.737 4.247 -23.318 1.00 33.23 H new ATOM 0 HB ILE A 15 -1.022 3.528 -22.238 1.00 2.43 H new ATOM 0 HG12 ILE A 15 1.437 1.767 -22.354 1.00 42.35 H new ATOM 0 HG13 ILE A 15 1.111 2.796 -20.973 1.00 42.35 H new ATOM 0 HG21 ILE A 15 -0.979 1.724 -23.915 1.00 4.41 H new ATOM 0 HG22 ILE A 15 -0.923 3.332 -24.677 1.00 4.41 H new ATOM 0 HG23 ILE A 15 0.559 2.355 -24.549 1.00 4.41 H new ATOM 0 HD11 ILE A 15 0.299 0.523 -20.582 1.00 33.24 H new ATOM 0 HD12 ILE A 15 -1.059 1.672 -20.630 1.00 33.24 H new ATOM 0 HD13 ILE A 15 -0.729 0.626 -22.031 1.00 33.24 H new ATOM 248 N GLU A 16 -0.657 6.445 -23.241 1.00 42.21 N ATOM 249 CA GLU A 16 -1.395 7.427 -24.027 1.00 33.22 C ATOM 250 C GLU A 16 -0.442 8.382 -24.740 1.00 30.51 C ATOM 251 O GLU A 16 -0.453 8.483 -25.966 1.00 43.52 O ATOM 252 CB GLU A 16 -2.350 8.217 -23.130 1.00 2.44 C ATOM 253 CG GLU A 16 -3.694 7.540 -22.925 1.00 55.02 C ATOM 254 CD GLU A 16 -4.558 7.569 -24.171 1.00 41.24 C ATOM 255 OE1 GLU A 16 -5.384 6.648 -24.342 1.00 22.02 O ATOM 256 OE2 GLU A 16 -4.408 8.512 -24.976 1.00 2.21 O ATOM 0 H GLU A 16 -0.735 6.568 -22.231 1.00 42.21 H new ATOM 0 HA GLU A 16 -1.974 6.891 -24.779 1.00 33.22 H new ATOM 0 HB2 GLU A 16 -1.879 8.371 -22.159 1.00 2.44 H new ATOM 0 HB3 GLU A 16 -2.512 9.203 -23.566 1.00 2.44 H new ATOM 0 HG2 GLU A 16 -3.533 6.505 -22.623 1.00 55.02 H new ATOM 0 HG3 GLU A 16 -4.223 8.031 -22.109 1.00 55.02 H new ATOM 263 N GLN A 17 0.380 9.078 -23.962 1.00 11.42 N ATOM 264 CA GLN A 17 1.338 10.026 -24.519 1.00 23.43 C ATOM 265 C GLN A 17 2.262 9.340 -25.521 1.00 13.34 C ATOM 266 O GLN A 17 2.563 9.891 -26.580 1.00 21.31 O ATOM 267 CB GLN A 17 2.164 10.665 -23.401 1.00 31.12 C ATOM 268 CG GLN A 17 2.816 9.654 -22.471 1.00 73.34 C ATOM 269 CD GLN A 17 3.580 10.310 -21.338 1.00 53.15 C ATOM 270 OE1 GLN A 17 3.308 10.059 -20.164 1.00 10.41 O ATOM 271 NE2 GLN A 17 4.542 11.156 -21.686 1.00 5.25 N ATOM 0 H GLN A 17 0.402 9.004 -22.945 1.00 11.42 H new ATOM 0 HA GLN A 17 0.780 10.804 -25.040 1.00 23.43 H new ATOM 0 HB2 GLN A 17 2.939 11.290 -23.845 1.00 31.12 H new ATOM 0 HB3 GLN A 17 1.521 11.322 -22.816 1.00 31.12 H new ATOM 0 HG2 GLN A 17 2.049 9.000 -22.056 1.00 73.34 H new ATOM 0 HG3 GLN A 17 3.495 9.024 -23.045 1.00 73.34 H new ATOM 0 HE21 GLN A 17 4.733 11.334 -22.672 1.00 5.25 H new ATOM 0 HE22 GLN A 17 5.090 11.628 -20.967 1.00 5.25 H new ATOM 280 N PHE A 18 2.708 8.136 -25.179 1.00 1.33 N ATOM 281 CA PHE A 18 3.599 7.376 -26.048 1.00 33.12 C ATOM 282 C PHE A 18 2.997 7.220 -27.441 1.00 55.43 C ATOM 283 O PHE A 18 3.511 7.767 -28.418 1.00 21.52 O ATOM 284 CB PHE A 18 3.880 5.998 -25.445 1.00 4.20 C ATOM 285 CG PHE A 18 5.258 5.870 -24.860 1.00 11.10 C ATOM 286 CD1 PHE A 18 6.253 5.186 -25.540 1.00 11.42 C ATOM 287 CD2 PHE A 18 5.558 6.433 -23.630 1.00 15.21 C ATOM 288 CE1 PHE A 18 7.522 5.067 -25.004 1.00 74.05 C ATOM 289 CE2 PHE A 18 6.824 6.317 -23.090 1.00 4.42 C ATOM 290 CZ PHE A 18 7.807 5.632 -23.777 1.00 43.53 C ATOM 0 H PHE A 18 2.467 7.666 -24.307 1.00 1.33 H new ATOM 0 HA PHE A 18 4.536 7.925 -26.136 1.00 33.12 H new ATOM 0 HB2 PHE A 18 3.143 5.793 -24.668 1.00 4.20 H new ATOM 0 HB3 PHE A 18 3.749 5.239 -26.216 1.00 4.20 H new ATOM 0 HD1 PHE A 18 6.035 4.741 -26.499 1.00 11.42 H new ATOM 0 HD2 PHE A 18 4.793 6.969 -23.087 1.00 15.21 H new ATOM 0 HE1 PHE A 18 8.289 4.533 -25.545 1.00 74.05 H new ATOM 0 HE2 PHE A 18 7.045 6.762 -22.131 1.00 4.42 H new ATOM 0 HZ PHE A 18 8.797 5.539 -23.355 1.00 43.53 H new ATOM 300 N THR A 19 1.902 6.470 -27.526 1.00 42.22 N ATOM 301 CA THR A 19 1.230 6.240 -28.799 1.00 1.32 C ATOM 302 C THR A 19 0.911 7.557 -29.498 1.00 24.20 C ATOM 303 O THR A 19 1.001 8.627 -28.898 1.00 44.22 O ATOM 304 CB THR A 19 -0.075 5.444 -28.609 1.00 63.22 C ATOM 305 OG1 THR A 19 -0.995 6.195 -27.810 1.00 55.02 O ATOM 306 CG2 THR A 19 0.202 4.102 -27.947 1.00 54.24 C ATOM 0 H THR A 19 1.462 6.012 -26.728 1.00 42.22 H new ATOM 0 HA THR A 19 1.915 5.660 -29.418 1.00 1.32 H new ATOM 0 HB THR A 19 -0.511 5.264 -29.591 1.00 63.22 H new ATOM 0 HG1 THR A 19 -0.513 6.904 -27.335 1.00 55.02 H new ATOM 0 HG21 THR A 19 -0.734 3.557 -27.823 1.00 54.24 H new ATOM 0 HG22 THR A 19 0.880 3.521 -28.572 1.00 54.24 H new ATOM 0 HG23 THR A 19 0.659 4.265 -26.971 1.00 54.24 H new