USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 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= -0.0191 (180deg=-0.214) USER MOD Single : A 12 LYS NZ :NH3+ 157:sc= -0.0161 (180deg=-0.647) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.53 K(o=-0.53,f=-4!) USER MOD Single : A 19 THR OG1 : rot -43:sc= 0.114 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.809 1.143 -2.142 1.00 4.24 N ATOM 21 CA GLY A 2 2.550 2.536 -2.454 1.00 12.41 C ATOM 22 C GLY A 2 2.851 2.872 -3.901 1.00 50.01 C ATOM 23 O GLY A 2 2.366 3.874 -4.427 1.00 15.35 O ATOM 0 HA2 GLY A 2 1.506 2.765 -2.241 1.00 12.41 H new ATOM 0 HA3 GLY A 2 3.154 3.169 -1.804 1.00 12.41 H new ATOM 27 N ILE A 3 3.655 2.034 -4.546 1.00 71.43 N ATOM 28 CA ILE A 3 4.020 2.247 -5.941 1.00 42.40 C ATOM 29 C ILE A 3 3.279 1.280 -6.858 1.00 10.41 C ATOM 30 O ILE A 3 2.917 1.629 -7.982 1.00 44.02 O ATOM 31 CB ILE A 3 5.536 2.083 -6.158 1.00 21.44 C ATOM 32 CG1 ILE A 3 6.312 2.972 -5.184 1.00 41.44 C ATOM 33 CG2 ILE A 3 5.905 2.414 -7.596 1.00 12.01 C ATOM 34 CD1 ILE A 3 6.072 4.451 -5.395 1.00 42.01 C ATOM 0 H ILE A 3 4.066 1.201 -4.125 1.00 71.43 H new ATOM 0 HA ILE A 3 3.734 3.269 -6.189 1.00 42.40 H new ATOM 0 HB ILE A 3 5.805 1.044 -5.965 1.00 21.44 H new ATOM 0 HG12 ILE A 3 6.034 2.709 -4.164 1.00 41.44 H new ATOM 0 HG13 ILE A 3 7.378 2.767 -5.287 1.00 41.44 H new ATOM 0 HG21 ILE A 3 6.980 2.293 -7.733 1.00 12.01 H new ATOM 0 HG22 ILE A 3 5.375 1.742 -8.271 1.00 12.01 H new ATOM 0 HG23 ILE A 3 5.625 3.444 -7.816 1.00 12.01 H new ATOM 0 HD11 ILE A 3 6.653 5.021 -4.670 1.00 42.01 H new ATOM 0 HD12 ILE A 3 6.377 4.729 -6.404 1.00 42.01 H new ATOM 0 HD13 ILE A 3 5.012 4.670 -5.263 1.00 42.01 H new ATOM 46 N ILE A 4 3.055 0.065 -6.370 1.00 15.24 N ATOM 47 CA ILE A 4 2.353 -0.951 -7.144 1.00 65.31 C ATOM 48 C ILE A 4 0.861 -0.647 -7.227 1.00 24.41 C ATOM 49 O ILE A 4 0.182 -1.074 -8.160 1.00 13.21 O ATOM 50 CB ILE A 4 2.547 -2.354 -6.538 1.00 44.14 C ATOM 51 CG1 ILE A 4 4.037 -2.691 -6.443 1.00 51.33 C ATOM 52 CG2 ILE A 4 1.815 -3.396 -7.370 1.00 63.15 C ATOM 53 CD1 ILE A 4 4.321 -3.959 -5.670 1.00 64.31 C ATOM 0 H ILE A 4 3.349 -0.240 -5.442 1.00 15.24 H new ATOM 0 HA ILE A 4 2.780 -0.935 -8.147 1.00 65.31 H new ATOM 0 HB ILE A 4 2.127 -2.360 -5.532 1.00 44.14 H new ATOM 0 HG12 ILE A 4 4.444 -2.790 -7.449 1.00 51.33 H new ATOM 0 HG13 ILE A 4 4.560 -1.861 -5.968 1.00 51.33 H new ATOM 0 HG21 ILE A 4 1.962 -4.382 -6.929 1.00 63.15 H new ATOM 0 HG22 ILE A 4 0.751 -3.163 -7.391 1.00 63.15 H new ATOM 0 HG23 ILE A 4 2.208 -3.391 -8.387 1.00 63.15 H new ATOM 0 HD11 ILE A 4 5.396 -4.136 -5.643 1.00 64.31 H new ATOM 0 HD12 ILE A 4 3.945 -3.857 -4.652 1.00 64.31 H new ATOM 0 HD13 ILE A 4 3.827 -4.800 -6.157 1.00 64.31 H new ATOM 65 N ALA A 5 0.359 0.094 -6.245 1.00 72.01 N ATOM 66 CA ALA A 5 -1.052 0.459 -6.209 1.00 20.33 C ATOM 67 C ALA A 5 -1.327 1.675 -7.087 1.00 35.24 C ATOM 68 O ALA A 5 -2.447 1.871 -7.558 1.00 44.42 O ATOM 69 CB ALA A 5 -1.491 0.729 -4.777 1.00 64.40 C ATOM 0 H ALA A 5 0.908 0.453 -5.464 1.00 72.01 H new ATOM 0 HA ALA A 5 -1.629 -0.378 -6.602 1.00 20.33 H new ATOM 0 HB1 ALA A 5 -2.547 1.000 -4.765 1.00 64.40 H new ATOM 0 HB2 ALA A 5 -1.340 -0.167 -4.175 1.00 64.40 H new ATOM 0 HB3 ALA A 5 -0.901 1.547 -4.364 1.00 64.40 H new ATOM 75 N GLY A 6 -0.299 2.489 -7.301 1.00 43.35 N ATOM 76 CA GLY A 6 -0.451 3.677 -8.122 1.00 33.33 C ATOM 77 C GLY A 6 0.079 3.482 -9.528 1.00 73.34 C ATOM 78 O GLY A 6 -0.260 4.241 -10.437 1.00 24.01 O ATOM 0 H GLY A 6 0.637 2.348 -6.921 1.00 43.35 H new ATOM 0 HA2 GLY A 6 -1.505 3.950 -8.169 1.00 33.33 H new ATOM 0 HA3 GLY A 6 0.073 4.509 -7.652 1.00 33.33 H new ATOM 82 N ILE A 7 0.913 2.463 -9.709 1.00 13.22 N ATOM 83 CA ILE A 7 1.491 2.172 -11.015 1.00 34.12 C ATOM 84 C ILE A 7 0.405 2.026 -12.076 1.00 63.01 C ATOM 85 O ILE A 7 0.613 2.367 -13.241 1.00 74.00 O ATOM 86 CB ILE A 7 2.337 0.885 -10.982 1.00 13.43 C ATOM 87 CG1 ILE A 7 3.044 0.680 -12.323 1.00 20.42 C ATOM 88 CG2 ILE A 7 1.463 -0.315 -10.648 1.00 3.43 C ATOM 89 CD1 ILE A 7 3.984 1.807 -12.689 1.00 61.54 C ATOM 0 H ILE A 7 1.203 1.825 -8.968 1.00 13.22 H new ATOM 0 HA ILE A 7 2.135 3.014 -11.270 1.00 34.12 H new ATOM 0 HB ILE A 7 3.095 0.985 -10.205 1.00 13.43 H new ATOM 0 HG12 ILE A 7 3.605 -0.254 -12.290 1.00 20.42 H new ATOM 0 HG13 ILE A 7 2.294 0.574 -13.107 1.00 20.42 H new ATOM 0 HG21 ILE A 7 2.075 -1.217 -10.628 1.00 3.43 H new ATOM 0 HG22 ILE A 7 1.001 -0.168 -9.671 1.00 3.43 H new ATOM 0 HG23 ILE A 7 0.685 -0.421 -11.405 1.00 3.43 H new ATOM 0 HD11 ILE A 7 4.450 1.594 -13.651 1.00 61.54 H new ATOM 0 HD12 ILE A 7 3.425 2.740 -12.755 1.00 61.54 H new ATOM 0 HD13 ILE A 7 4.756 1.900 -11.925 1.00 61.54 H new ATOM 101 N ILE A 8 -0.752 1.519 -11.665 1.00 10.10 N ATOM 102 CA ILE A 8 -1.871 1.331 -12.580 1.00 11.21 C ATOM 103 C ILE A 8 -2.518 2.665 -12.938 1.00 60.34 C ATOM 104 O ILE A 8 -3.096 2.818 -14.015 1.00 31.24 O ATOM 105 CB ILE A 8 -2.940 0.400 -11.978 1.00 12.21 C ATOM 106 CG1 ILE A 8 -3.598 1.061 -10.764 1.00 61.45 C ATOM 107 CG2 ILE A 8 -2.322 -0.935 -11.591 1.00 75.21 C ATOM 108 CD1 ILE A 8 -4.676 0.213 -10.126 1.00 52.40 C ATOM 0 H ILE A 8 -0.939 1.231 -10.705 1.00 10.10 H new ATOM 0 HA ILE A 8 -1.467 0.872 -13.482 1.00 11.21 H new ATOM 0 HB ILE A 8 -3.708 0.218 -12.730 1.00 12.21 H new ATOM 0 HG12 ILE A 8 -2.832 1.281 -10.020 1.00 61.45 H new ATOM 0 HG13 ILE A 8 -4.030 2.014 -11.069 1.00 61.45 H new ATOM 0 HG21 ILE A 8 -3.090 -1.582 -11.167 1.00 75.21 H new ATOM 0 HG22 ILE A 8 -1.896 -1.409 -12.475 1.00 75.21 H new ATOM 0 HG23 ILE A 8 -1.537 -0.772 -10.853 1.00 75.21 H new ATOM 0 HD11 ILE A 8 -5.098 0.743 -9.272 1.00 52.40 H new ATOM 0 HD12 ILE A 8 -5.462 0.014 -10.855 1.00 52.40 H new ATOM 0 HD13 ILE A 8 -4.246 -0.730 -9.790 1.00 52.40 H new ATOM 120 N LYS A 9 -2.415 3.629 -12.030 1.00 72.01 N ATOM 121 CA LYS A 9 -2.987 4.952 -12.250 1.00 40.12 C ATOM 122 C LYS A 9 -2.073 5.801 -13.129 1.00 30.55 C ATOM 123 O LYS A 9 -2.504 6.797 -13.710 1.00 25.24 O ATOM 124 CB LYS A 9 -3.224 5.657 -10.913 1.00 32.35 C ATOM 125 CG LYS A 9 -4.247 6.777 -10.988 1.00 42.22 C ATOM 126 CD LYS A 9 -4.930 7.000 -9.650 1.00 33.25 C ATOM 127 CE LYS A 9 -3.968 7.572 -8.620 1.00 45.04 C ATOM 128 NZ LYS A 9 -3.538 8.954 -8.971 1.00 15.43 N ATOM 0 H LYS A 9 -1.940 3.519 -11.134 1.00 72.01 H new ATOM 0 HA LYS A 9 -3.941 4.827 -12.762 1.00 40.12 H new ATOM 0 HB2 LYS A 9 -3.555 4.923 -10.179 1.00 32.35 H new ATOM 0 HB3 LYS A 9 -2.279 6.063 -10.554 1.00 32.35 H new ATOM 0 HG2 LYS A 9 -3.757 7.698 -11.305 1.00 42.22 H new ATOM 0 HG3 LYS A 9 -4.995 6.537 -11.744 1.00 42.22 H new ATOM 0 HD2 LYS A 9 -5.772 7.680 -9.779 1.00 33.25 H new ATOM 0 HD3 LYS A 9 -5.335 6.056 -9.286 1.00 33.25 H new ATOM 0 HE2 LYS A 9 -4.446 7.578 -7.640 1.00 45.04 H new ATOM 0 HE3 LYS A 9 -3.092 6.927 -8.543 1.00 45.04 H new ATOM 0 HZ1 LYS A 9 -3.098 9.402 -8.142 1.00 15.43 H new ATOM 0 HZ2 LYS A 9 -2.850 8.916 -9.750 1.00 15.43 H new ATOM 0 HZ3 LYS A 9 -4.365 9.510 -9.267 1.00 15.43 H new ATOM 142 N VAL A 10 -0.809 5.398 -13.222 1.00 55.41 N ATOM 143 CA VAL A 10 0.165 6.120 -14.032 1.00 14.40 C ATOM 144 C VAL A 10 0.360 5.448 -15.386 1.00 72.12 C ATOM 145 O VAL A 10 0.430 6.116 -16.418 1.00 4.31 O ATOM 146 CB VAL A 10 1.526 6.218 -13.318 1.00 61.53 C ATOM 147 CG1 VAL A 10 2.506 7.036 -14.146 1.00 34.23 C ATOM 148 CG2 VAL A 10 1.358 6.816 -11.930 1.00 51.20 C ATOM 0 H VAL A 10 -0.436 4.576 -12.747 1.00 55.41 H new ATOM 0 HA VAL A 10 -0.231 7.124 -14.183 1.00 14.40 H new ATOM 0 HB VAL A 10 1.932 5.212 -13.208 1.00 61.53 H new ATOM 0 HG11 VAL A 10 3.462 7.094 -13.626 1.00 34.23 H new ATOM 0 HG12 VAL A 10 2.649 6.559 -15.116 1.00 34.23 H new ATOM 0 HG13 VAL A 10 2.110 8.041 -14.291 1.00 34.23 H new ATOM 0 HG21 VAL A 10 2.330 6.878 -11.440 1.00 51.20 H new ATOM 0 HG22 VAL A 10 0.930 7.815 -12.014 1.00 51.20 H new ATOM 0 HG23 VAL A 10 0.694 6.185 -11.340 1.00 51.20 H new ATOM 158 N ILE A 11 0.446 4.122 -15.375 1.00 53.01 N ATOM 159 CA ILE A 11 0.631 3.359 -16.603 1.00 61.20 C ATOM 160 C ILE A 11 -0.404 3.748 -17.653 1.00 63.54 C ATOM 161 O ILE A 11 -0.139 3.686 -18.854 1.00 54.04 O ATOM 162 CB ILE A 11 0.538 1.844 -16.343 1.00 64.55 C ATOM 163 CG1 ILE A 11 0.971 1.064 -17.587 1.00 22.33 C ATOM 164 CG2 ILE A 11 -0.877 1.461 -15.938 1.00 12.30 C ATOM 165 CD1 ILE A 11 2.410 1.310 -17.984 1.00 20.54 C ATOM 0 H ILE A 11 0.391 3.554 -14.530 1.00 53.01 H new ATOM 0 HA ILE A 11 1.628 3.595 -16.975 1.00 61.20 H new ATOM 0 HB ILE A 11 1.211 1.589 -15.524 1.00 64.55 H new ATOM 0 HG12 ILE A 11 0.830 -0.001 -17.405 1.00 22.33 H new ATOM 0 HG13 ILE A 11 0.322 1.334 -18.420 1.00 22.33 H new ATOM 0 HG21 ILE A 11 -0.926 0.387 -15.758 1.00 12.30 H new ATOM 0 HG22 ILE A 11 -1.152 1.994 -15.028 1.00 12.30 H new ATOM 0 HG23 ILE A 11 -1.569 1.727 -16.737 1.00 12.30 H new ATOM 0 HD11 ILE A 11 2.647 0.725 -18.873 1.00 20.54 H new ATOM 0 HD12 ILE A 11 2.552 2.369 -18.198 1.00 20.54 H new ATOM 0 HD13 ILE A 11 3.069 1.013 -17.168 1.00 20.54 H new ATOM 177 N LYS A 12 -1.583 4.150 -17.193 1.00 74.12 N ATOM 178 CA LYS A 12 -2.659 4.553 -18.092 1.00 21.44 C ATOM 179 C LYS A 12 -2.376 5.922 -18.700 1.00 4.52 C ATOM 180 O LYS A 12 -2.569 6.132 -19.897 1.00 42.42 O ATOM 181 CB LYS A 12 -3.993 4.581 -17.343 1.00 11.44 C ATOM 182 CG LYS A 12 -4.392 3.237 -16.759 1.00 11.11 C ATOM 183 CD LYS A 12 -4.887 2.286 -17.836 1.00 11.41 C ATOM 184 CE LYS A 12 -6.398 2.362 -17.994 1.00 60.24 C ATOM 185 NZ LYS A 12 -6.803 3.430 -18.950 1.00 62.42 N ATOM 0 H LYS A 12 -1.819 4.206 -16.202 1.00 74.12 H new ATOM 0 HA LYS A 12 -2.718 3.822 -18.899 1.00 21.44 H new ATOM 0 HB2 LYS A 12 -3.933 5.314 -16.538 1.00 11.44 H new ATOM 0 HB3 LYS A 12 -4.775 4.918 -18.023 1.00 11.44 H new ATOM 0 HG2 LYS A 12 -3.538 2.794 -16.246 1.00 11.11 H new ATOM 0 HG3 LYS A 12 -5.173 3.381 -16.012 1.00 11.11 H new ATOM 0 HD2 LYS A 12 -4.408 2.528 -18.785 1.00 11.41 H new ATOM 0 HD3 LYS A 12 -4.597 1.266 -17.584 1.00 11.41 H new ATOM 0 HE2 LYS A 12 -6.775 1.401 -18.342 1.00 60.24 H new ATOM 0 HE3 LYS A 12 -6.856 2.551 -17.023 1.00 60.24 H new ATOM 0 HZ1 LYS A 12 -7.747 3.216 -19.330 1.00 62.42 H new ATOM 0 HZ2 LYS A 12 -6.827 4.346 -18.458 1.00 62.42 H new ATOM 0 HZ3 LYS A 12 -6.118 3.475 -19.731 1.00 62.42 H new ATOM 199 N SER A 13 -1.915 6.851 -17.867 1.00 74.23 N ATOM 200 CA SER A 13 -1.608 8.201 -18.323 1.00 44.40 C ATOM 201 C SER A 13 -0.425 8.193 -19.286 1.00 44.24 C ATOM 202 O SER A 13 -0.298 9.071 -20.141 1.00 14.52 O ATOM 203 CB SER A 13 -1.301 9.108 -17.129 1.00 75.12 C ATOM 204 OG SER A 13 -1.176 10.460 -17.535 1.00 25.14 O ATOM 0 H SER A 13 -1.746 6.693 -16.874 1.00 74.23 H new ATOM 0 HA SER A 13 -2.481 8.587 -18.849 1.00 44.40 H new ATOM 0 HB2 SER A 13 -2.095 9.020 -16.387 1.00 75.12 H new ATOM 0 HB3 SER A 13 -0.378 8.782 -16.649 1.00 75.12 H new ATOM 0 HG SER A 13 -0.981 11.019 -16.754 1.00 25.14 H new ATOM 210 N LEU A 14 0.440 7.195 -19.143 1.00 3.25 N ATOM 211 CA LEU A 14 1.614 7.071 -19.999 1.00 65.23 C ATOM 212 C LEU A 14 1.228 6.551 -21.380 1.00 62.03 C ATOM 213 O LEU A 14 1.466 7.212 -22.392 1.00 20.22 O ATOM 214 CB LEU A 14 2.641 6.135 -19.358 1.00 40.24 C ATOM 215 CG LEU A 14 3.804 6.812 -18.632 1.00 20.32 C ATOM 216 CD1 LEU A 14 4.592 7.691 -19.589 1.00 44.54 C ATOM 217 CD2 LEU A 14 3.294 7.627 -17.452 1.00 41.15 C ATOM 0 H LEU A 14 0.350 6.460 -18.442 1.00 3.25 H new ATOM 0 HA LEU A 14 2.056 8.061 -20.114 1.00 65.23 H new ATOM 0 HB2 LEU A 14 2.122 5.490 -18.649 1.00 40.24 H new ATOM 0 HB3 LEU A 14 3.050 5.490 -20.136 1.00 40.24 H new ATOM 0 HG LEU A 14 4.470 6.037 -18.252 1.00 20.32 H new ATOM 0 HD11 LEU A 14 5.415 8.164 -19.054 1.00 44.54 H new ATOM 0 HD12 LEU A 14 4.989 7.081 -20.400 1.00 44.54 H new ATOM 0 HD13 LEU A 14 3.937 8.459 -20.000 1.00 44.54 H new ATOM 0 HD21 LEU A 14 4.135 8.102 -16.947 1.00 41.15 H new ATOM 0 HD22 LEU A 14 2.606 8.393 -17.809 1.00 41.15 H new ATOM 0 HD23 LEU A 14 2.775 6.971 -16.754 1.00 41.15 H new ATOM 229 N ILE A 15 0.630 5.365 -21.414 1.00 51.13 N ATOM 230 CA ILE A 15 0.208 4.759 -22.671 1.00 33.22 C ATOM 231 C ILE A 15 -0.716 5.691 -23.448 1.00 33.44 C ATOM 232 O ILE A 15 -0.795 5.622 -24.674 1.00 24.43 O ATOM 233 CB ILE A 15 -0.513 3.419 -22.435 1.00 35.42 C ATOM 234 CG1 ILE A 15 0.401 2.448 -21.685 1.00 32.41 C ATOM 235 CG2 ILE A 15 -0.961 2.818 -23.759 1.00 31.31 C ATOM 236 CD1 ILE A 15 -0.340 1.300 -21.036 1.00 22.44 C ATOM 0 H ILE A 15 0.427 4.805 -20.586 1.00 51.13 H new ATOM 0 HA ILE A 15 1.111 4.579 -23.254 1.00 33.22 H new ATOM 0 HB ILE A 15 -1.397 3.602 -21.824 1.00 35.42 H new ATOM 0 HG12 ILE A 15 1.139 2.047 -22.379 1.00 32.41 H new ATOM 0 HG13 ILE A 15 0.949 2.996 -20.918 1.00 32.41 H new ATOM 0 HG21 ILE A 15 -1.469 1.871 -23.575 1.00 31.31 H new ATOM 0 HG22 ILE A 15 -1.644 3.505 -24.258 1.00 31.31 H new ATOM 0 HG23 ILE A 15 -0.091 2.646 -24.393 1.00 31.31 H new ATOM 0 HD11 ILE A 15 0.371 0.652 -20.523 1.00 22.44 H new ATOM 0 HD12 ILE A 15 -1.059 1.692 -20.317 1.00 22.44 H new ATOM 0 HD13 ILE A 15 -0.866 0.728 -21.800 1.00 22.44 H new ATOM 248 N GLU A 16 -1.413 6.562 -22.725 1.00 3.31 N ATOM 249 CA GLU A 16 -2.331 7.509 -23.347 1.00 63.14 C ATOM 250 C GLU A 16 -1.581 8.473 -24.262 1.00 63.45 C ATOM 251 O GLU A 16 -1.804 8.495 -25.473 1.00 3.25 O ATOM 252 CB GLU A 16 -3.093 8.293 -22.277 1.00 42.33 C ATOM 253 CG GLU A 16 -4.359 8.955 -22.794 1.00 50.40 C ATOM 254 CD GLU A 16 -4.098 10.320 -23.400 1.00 41.53 C ATOM 255 OE1 GLU A 16 -3.697 10.377 -24.582 1.00 14.30 O ATOM 256 OE2 GLU A 16 -4.293 11.331 -22.694 1.00 14.40 O ATOM 0 H GLU A 16 -1.360 6.631 -21.709 1.00 3.31 H new ATOM 0 HA GLU A 16 -3.043 6.944 -23.949 1.00 63.14 H new ATOM 0 HB2 GLU A 16 -3.353 7.619 -21.461 1.00 42.33 H new ATOM 0 HB3 GLU A 16 -2.436 9.058 -21.862 1.00 42.33 H new ATOM 0 HG2 GLU A 16 -4.821 8.312 -23.543 1.00 50.40 H new ATOM 0 HG3 GLU A 16 -5.072 9.055 -21.976 1.00 50.40 H new ATOM 263 N GLN A 17 -0.692 9.267 -23.675 1.00 22.35 N ATOM 264 CA GLN A 17 0.090 10.233 -24.436 1.00 41.34 C ATOM 265 C GLN A 17 1.068 9.528 -25.370 1.00 72.42 C ATOM 266 O GLN A 17 1.422 10.052 -26.427 1.00 33.25 O ATOM 267 CB GLN A 17 0.851 11.164 -23.491 1.00 1.22 C ATOM 268 CG GLN A 17 2.044 10.505 -22.818 1.00 30.25 C ATOM 269 CD GLN A 17 3.353 10.812 -23.518 1.00 11.43 C ATOM 270 OE1 GLN A 17 3.898 9.974 -24.236 1.00 22.12 O ATOM 271 NE2 GLN A 17 3.865 12.020 -23.312 1.00 50.31 N ATOM 0 H GLN A 17 -0.495 9.260 -22.674 1.00 22.35 H new ATOM 0 HA GLN A 17 -0.599 10.824 -25.040 1.00 41.34 H new ATOM 0 HB2 GLN A 17 1.195 12.034 -24.050 1.00 1.22 H new ATOM 0 HB3 GLN A 17 0.167 11.528 -22.724 1.00 1.22 H new ATOM 0 HG2 GLN A 17 2.103 10.840 -21.783 1.00 30.25 H new ATOM 0 HG3 GLN A 17 1.893 9.426 -22.795 1.00 30.25 H new ATOM 0 HE21 GLN A 17 3.379 12.684 -22.709 1.00 50.31 H new ATOM 0 HE22 GLN A 17 4.744 12.284 -23.757 1.00 50.31 H new ATOM 280 N PHE A 18 1.501 8.336 -24.974 1.00 25.34 N ATOM 281 CA PHE A 18 2.440 7.558 -25.775 1.00 11.35 C ATOM 282 C PHE A 18 1.902 7.343 -27.186 1.00 41.33 C ATOM 283 O PHE A 18 2.478 7.824 -28.163 1.00 14.50 O ATOM 284 CB PHE A 18 2.714 6.208 -25.110 1.00 33.42 C ATOM 285 CG PHE A 18 4.011 6.163 -24.354 1.00 40.33 C ATOM 286 CD1 PHE A 18 4.944 5.172 -24.611 1.00 61.21 C ATOM 287 CD2 PHE A 18 4.297 7.113 -23.387 1.00 3.02 C ATOM 288 CE1 PHE A 18 6.139 5.128 -23.918 1.00 1.31 C ATOM 289 CE2 PHE A 18 5.491 7.075 -22.691 1.00 33.12 C ATOM 290 CZ PHE A 18 6.412 6.081 -22.956 1.00 22.32 C ATOM 0 H PHE A 18 1.217 7.887 -24.103 1.00 25.34 H new ATOM 0 HA PHE A 18 3.373 8.118 -25.842 1.00 11.35 H new ATOM 0 HB2 PHE A 18 1.897 5.976 -24.427 1.00 33.42 H new ATOM 0 HB3 PHE A 18 2.721 5.431 -25.874 1.00 33.42 H new ATOM 0 HD1 PHE A 18 4.735 4.425 -25.362 1.00 61.21 H new ATOM 0 HD2 PHE A 18 3.579 7.892 -23.175 1.00 3.02 H new ATOM 0 HE1 PHE A 18 6.858 4.350 -24.128 1.00 1.31 H new ATOM 0 HE2 PHE A 18 5.703 7.822 -21.941 1.00 33.12 H new ATOM 0 HZ PHE A 18 7.344 6.049 -22.412 1.00 22.32 H new ATOM 300 N THR A 19 0.794 6.616 -27.287 1.00 13.04 N ATOM 301 CA THR A 19 0.178 6.335 -28.577 1.00 62.04 C ATOM 302 C THR A 19 -0.052 7.618 -29.368 1.00 21.12 C ATOM 303 O THR A 19 -0.539 8.611 -28.829 1.00 44.45 O ATOM 304 CB THR A 19 -1.165 5.600 -28.411 1.00 72.11 C ATOM 305 OG1 THR A 19 -2.124 6.465 -27.792 1.00 4.02 O ATOM 306 CG2 THR A 19 -0.994 4.342 -27.573 1.00 4.12 C ATOM 0 H THR A 19 0.304 6.211 -26.489 1.00 13.04 H new ATOM 0 HA THR A 19 0.869 5.693 -29.123 1.00 62.04 H new ATOM 0 HB THR A 19 -1.521 5.313 -29.400 1.00 72.11 H new ATOM 0 HG1 THR A 19 -1.700 6.945 -27.050 1.00 4.02 H new ATOM 0 HG21 THR A 19 -1.956 3.840 -27.470 1.00 4.12 H new ATOM 0 HG22 THR A 19 -0.286 3.673 -28.062 1.00 4.12 H new ATOM 0 HG23 THR A 19 -0.617 4.611 -26.586 1.00 4.12 H new