USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -77:sc= 0.0844 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 1.617 1.734 -2.546 1.00 63.04 N ATOM 21 CA GLY A 2 1.771 3.139 -2.875 1.00 50.11 C ATOM 22 C GLY A 2 2.264 3.352 -4.292 1.00 41.54 C ATOM 23 O GLY A 2 1.824 4.277 -4.977 1.00 24.20 O ATOM 0 HA2 GLY A 2 0.815 3.646 -2.746 1.00 50.11 H new ATOM 0 HA3 GLY A 2 2.471 3.598 -2.177 1.00 50.11 H new ATOM 27 N ILE A 3 3.180 2.497 -4.733 1.00 44.34 N ATOM 28 CA ILE A 3 3.734 2.597 -6.078 1.00 52.41 C ATOM 29 C ILE A 3 3.072 1.598 -7.021 1.00 14.41 C ATOM 30 O ILE A 3 2.878 1.881 -8.204 1.00 32.52 O ATOM 31 CB ILE A 3 5.255 2.358 -6.080 1.00 61.52 C ATOM 32 CG1 ILE A 3 5.943 3.300 -5.090 1.00 63.43 C ATOM 33 CG2 ILE A 3 5.819 2.547 -7.480 1.00 43.43 C ATOM 34 CD1 ILE A 3 5.750 4.764 -5.416 1.00 10.13 C ATOM 0 H ILE A 3 3.555 1.727 -4.179 1.00 44.34 H new ATOM 0 HA ILE A 3 3.534 3.610 -6.427 1.00 52.41 H new ATOM 0 HB ILE A 3 5.447 1.331 -5.768 1.00 61.52 H new ATOM 0 HG12 ILE A 3 5.559 3.105 -4.089 1.00 63.43 H new ATOM 0 HG13 ILE A 3 7.010 3.078 -5.071 1.00 63.43 H new ATOM 0 HG21 ILE A 3 6.895 2.375 -7.465 1.00 43.43 H new ATOM 0 HG22 ILE A 3 5.347 1.838 -8.161 1.00 43.43 H new ATOM 0 HG23 ILE A 3 5.619 3.564 -7.819 1.00 43.43 H new ATOM 0 HD11 ILE A 3 6.265 5.373 -4.673 1.00 10.13 H new ATOM 0 HD12 ILE A 3 6.160 4.974 -6.404 1.00 10.13 H new ATOM 0 HD13 ILE A 3 4.686 5.002 -5.406 1.00 10.13 H new ATOM 46 N ILE A 4 2.725 0.431 -6.489 1.00 2.22 N ATOM 47 CA ILE A 4 2.082 -0.609 -7.282 1.00 52.42 C ATOM 48 C ILE A 4 0.612 -0.283 -7.527 1.00 22.12 C ATOM 49 O ILE A 4 0.017 -0.745 -8.500 1.00 45.22 O ATOM 50 CB ILE A 4 2.184 -1.984 -6.597 1.00 1.02 C ATOM 51 CG1 ILE A 4 3.650 -2.350 -6.356 1.00 60.54 C ATOM 52 CG2 ILE A 4 1.498 -3.048 -7.440 1.00 72.21 C ATOM 53 CD1 ILE A 4 4.178 -1.882 -5.019 1.00 5.22 C ATOM 0 H ILE A 4 2.878 0.182 -5.512 1.00 2.22 H new ATOM 0 HA ILE A 4 2.607 -0.648 -8.236 1.00 52.42 H new ATOM 0 HB ILE A 4 1.679 -1.932 -5.633 1.00 1.02 H new ATOM 0 HG12 ILE A 4 3.761 -3.432 -6.423 1.00 60.54 H new ATOM 0 HG13 ILE A 4 4.259 -1.917 -7.150 1.00 60.54 H new ATOM 0 HG21 ILE A 4 1.579 -4.014 -6.942 1.00 72.21 H new ATOM 0 HG22 ILE A 4 0.446 -2.791 -7.565 1.00 72.21 H new ATOM 0 HG23 ILE A 4 1.977 -3.102 -8.418 1.00 72.21 H new ATOM 0 HD11 ILE A 4 5.223 -2.176 -4.917 1.00 5.22 H new ATOM 0 HD12 ILE A 4 4.099 -0.797 -4.956 1.00 5.22 H new ATOM 0 HD13 ILE A 4 3.594 -2.335 -4.218 1.00 5.22 H new ATOM 65 N ALA A 5 0.033 0.517 -6.637 1.00 71.44 N ATOM 66 CA ALA A 5 -1.366 0.908 -6.759 1.00 31.54 C ATOM 67 C ALA A 5 -1.526 2.086 -7.714 1.00 31.54 C ATOM 68 O ALA A 5 -2.589 2.280 -8.302 1.00 43.12 O ATOM 69 CB ALA A 5 -1.938 1.252 -5.392 1.00 10.45 C ATOM 0 H ALA A 5 0.511 0.907 -5.824 1.00 71.44 H new ATOM 0 HA ALA A 5 -1.919 0.064 -7.170 1.00 31.54 H new ATOM 0 HB1 ALA A 5 -2.983 1.542 -5.498 1.00 10.45 H new ATOM 0 HB2 ALA A 5 -1.867 0.382 -4.739 1.00 10.45 H new ATOM 0 HB3 ALA A 5 -1.374 2.078 -4.959 1.00 10.45 H new ATOM 75 N GLY A 6 -0.463 2.870 -7.862 1.00 62.01 N ATOM 76 CA GLY A 6 -0.507 4.020 -8.746 1.00 60.24 C ATOM 77 C GLY A 6 0.140 3.744 -10.089 1.00 23.10 C ATOM 78 O GLY A 6 -0.093 4.467 -11.058 1.00 74.42 O ATOM 0 H GLY A 6 0.428 2.729 -7.386 1.00 62.01 H new ATOM 0 HA2 GLY A 6 -1.545 4.316 -8.900 1.00 60.24 H new ATOM 0 HA3 GLY A 6 -0.003 4.861 -8.269 1.00 60.24 H new ATOM 82 N ILE A 7 0.957 2.697 -10.146 1.00 40.43 N ATOM 83 CA ILE A 7 1.640 2.329 -11.380 1.00 23.00 C ATOM 84 C ILE A 7 0.650 2.157 -12.527 1.00 31.34 C ATOM 85 O ILE A 7 0.970 2.431 -13.683 1.00 43.34 O ATOM 86 CB ILE A 7 2.444 1.026 -11.211 1.00 2.32 C ATOM 87 CG1 ILE A 7 3.269 0.743 -12.468 1.00 51.32 C ATOM 88 CG2 ILE A 7 1.511 -0.137 -10.910 1.00 52.11 C ATOM 89 CD1 ILE A 7 4.262 1.836 -12.798 1.00 73.22 C ATOM 0 H ILE A 7 1.162 2.089 -9.353 1.00 40.43 H new ATOM 0 HA ILE A 7 2.326 3.142 -11.615 1.00 23.00 H new ATOM 0 HB ILE A 7 3.127 1.145 -10.370 1.00 2.32 H new ATOM 0 HG12 ILE A 7 3.806 -0.197 -12.337 1.00 51.32 H new ATOM 0 HG13 ILE A 7 2.594 0.609 -13.313 1.00 51.32 H new ATOM 0 HG21 ILE A 7 2.094 -1.050 -10.793 1.00 52.11 H new ATOM 0 HG22 ILE A 7 0.964 0.064 -9.989 1.00 52.11 H new ATOM 0 HG23 ILE A 7 0.805 -0.259 -11.732 1.00 52.11 H new ATOM 0 HD11 ILE A 7 4.811 1.568 -13.701 1.00 73.22 H new ATOM 0 HD12 ILE A 7 3.730 2.773 -12.962 1.00 73.22 H new ATOM 0 HD13 ILE A 7 4.961 1.955 -11.970 1.00 73.22 H new ATOM 101 N ILE A 8 -0.555 1.702 -12.197 1.00 45.24 N ATOM 102 CA ILE A 8 -1.593 1.496 -13.199 1.00 41.44 C ATOM 103 C ILE A 8 -2.169 2.826 -13.676 1.00 24.34 C ATOM 104 O ILE A 8 -2.648 2.939 -14.804 1.00 43.20 O ATOM 105 CB ILE A 8 -2.736 0.621 -12.654 1.00 32.34 C ATOM 106 CG1 ILE A 8 -3.474 1.350 -11.529 1.00 23.44 C ATOM 107 CG2 ILE A 8 -2.194 -0.713 -12.162 1.00 5.23 C ATOM 108 CD1 ILE A 8 -4.639 0.568 -10.965 1.00 35.05 C ATOM 0 H ILE A 8 -0.836 1.469 -11.244 1.00 45.24 H new ATOM 0 HA ILE A 8 -1.123 0.984 -14.039 1.00 41.44 H new ATOM 0 HB ILE A 8 -3.443 0.428 -13.461 1.00 32.34 H new ATOM 0 HG12 ILE A 8 -2.770 1.568 -10.726 1.00 23.44 H new ATOM 0 HG13 ILE A 8 -3.837 2.307 -11.904 1.00 23.44 H new ATOM 0 HG21 ILE A 8 -3.014 -1.320 -11.780 1.00 5.23 H new ATOM 0 HG22 ILE A 8 -1.710 -1.235 -12.987 1.00 5.23 H new ATOM 0 HG23 ILE A 8 -1.469 -0.540 -11.366 1.00 5.23 H new ATOM 0 HD11 ILE A 8 -5.115 1.145 -10.172 1.00 35.05 H new ATOM 0 HD12 ILE A 8 -5.363 0.372 -11.756 1.00 35.05 H new ATOM 0 HD13 ILE A 8 -4.280 -0.378 -10.560 1.00 35.05 H new ATOM 120 N LYS A 9 -2.117 3.831 -12.808 1.00 41.03 N ATOM 121 CA LYS A 9 -2.630 5.155 -13.140 1.00 0.14 C ATOM 122 C LYS A 9 -1.619 5.938 -13.971 1.00 2.11 C ATOM 123 O LYS A 9 -1.968 6.915 -14.633 1.00 54.13 O ATOM 124 CB LYS A 9 -2.965 5.929 -11.863 1.00 3.14 C ATOM 125 CG LYS A 9 -4.135 5.348 -11.088 1.00 23.41 C ATOM 126 CD LYS A 9 -5.460 5.911 -11.573 1.00 2.43 C ATOM 127 CE LYS A 9 -5.993 5.134 -12.767 1.00 2.24 C ATOM 128 NZ LYS A 9 -7.478 5.200 -12.853 1.00 40.33 N ATOM 0 H LYS A 9 -1.725 3.754 -11.870 1.00 41.03 H new ATOM 0 HA LYS A 9 -3.538 5.028 -13.730 1.00 0.14 H new ATOM 0 HB2 LYS A 9 -2.086 5.947 -11.218 1.00 3.14 H new ATOM 0 HB3 LYS A 9 -3.191 6.963 -12.124 1.00 3.14 H new ATOM 0 HG2 LYS A 9 -4.139 4.263 -11.193 1.00 23.41 H new ATOM 0 HG3 LYS A 9 -4.013 5.565 -10.027 1.00 23.41 H new ATOM 0 HD2 LYS A 9 -6.188 5.879 -10.763 1.00 2.43 H new ATOM 0 HD3 LYS A 9 -5.333 6.958 -11.847 1.00 2.43 H new ATOM 0 HE2 LYS A 9 -5.558 5.533 -13.683 1.00 2.24 H new ATOM 0 HE3 LYS A 9 -5.679 4.093 -12.692 1.00 2.24 H new ATOM 0 HZ1 LYS A 9 -7.802 4.658 -13.679 1.00 40.33 H new ATOM 0 HZ2 LYS A 9 -7.894 4.796 -11.990 1.00 40.33 H new ATOM 0 HZ3 LYS A 9 -7.776 6.192 -12.950 1.00 40.33 H new ATOM 142 N VAL A 10 -0.364 5.502 -13.933 1.00 23.13 N ATOM 143 CA VAL A 10 0.698 6.161 -14.685 1.00 33.43 C ATOM 144 C VAL A 10 0.995 5.417 -15.982 1.00 52.11 C ATOM 145 O VAL A 10 1.180 6.032 -17.033 1.00 75.30 O ATOM 146 CB VAL A 10 1.992 6.263 -13.856 1.00 63.43 C ATOM 147 CG1 VAL A 10 3.055 7.038 -14.620 1.00 0.35 C ATOM 148 CG2 VAL A 10 1.712 6.910 -12.509 1.00 3.42 C ATOM 0 H VAL A 10 -0.057 4.695 -13.389 1.00 23.13 H new ATOM 0 HA VAL A 10 0.345 7.166 -14.918 1.00 33.43 H new ATOM 0 HB VAL A 10 2.369 5.256 -13.677 1.00 63.43 H new ATOM 0 HG11 VAL A 10 3.962 7.100 -14.019 1.00 0.35 H new ATOM 0 HG12 VAL A 10 3.275 6.527 -15.557 1.00 0.35 H new ATOM 0 HG13 VAL A 10 2.691 8.043 -14.832 1.00 0.35 H new ATOM 0 HG21 VAL A 10 2.637 6.974 -11.937 1.00 3.42 H new ATOM 0 HG22 VAL A 10 1.311 7.912 -12.663 1.00 3.42 H new ATOM 0 HG23 VAL A 10 0.987 6.309 -11.960 1.00 3.42 H new ATOM 158 N ILE A 11 1.039 4.092 -15.901 1.00 72.42 N ATOM 159 CA ILE A 11 1.312 3.264 -17.070 1.00 11.14 C ATOM 160 C ILE A 11 0.389 3.627 -18.228 1.00 43.32 C ATOM 161 O ILE A 11 0.758 3.495 -19.395 1.00 40.14 O ATOM 162 CB ILE A 11 1.150 1.766 -16.749 1.00 52.51 C ATOM 163 CG1 ILE A 11 1.670 0.915 -17.909 1.00 41.11 C ATOM 164 CG2 ILE A 11 -0.308 1.442 -16.459 1.00 21.32 C ATOM 165 CD1 ILE A 11 1.864 -0.541 -17.550 1.00 60.51 C ATOM 0 H ILE A 11 0.889 3.568 -15.039 1.00 72.42 H new ATOM 0 HA ILE A 11 2.346 3.456 -17.358 1.00 11.14 H new ATOM 0 HB ILE A 11 1.737 1.533 -15.861 1.00 52.51 H new ATOM 0 HG12 ILE A 11 0.971 0.985 -18.742 1.00 41.11 H new ATOM 0 HG13 ILE A 11 2.619 1.326 -18.253 1.00 41.11 H new ATOM 0 HG21 ILE A 11 -0.407 0.380 -16.234 1.00 21.32 H new ATOM 0 HG22 ILE A 11 -0.648 2.027 -15.605 1.00 21.32 H new ATOM 0 HG23 ILE A 11 -0.915 1.686 -17.331 1.00 21.32 H new ATOM 0 HD11 ILE A 11 2.234 -1.084 -18.420 1.00 60.51 H new ATOM 0 HD12 ILE A 11 2.586 -0.622 -16.737 1.00 60.51 H new ATOM 0 HD13 ILE A 11 0.912 -0.968 -17.234 1.00 60.51 H new ATOM 177 N LYS A 12 -0.813 4.088 -17.898 1.00 64.22 N ATOM 178 CA LYS A 12 -1.789 4.474 -18.910 1.00 2.00 C ATOM 179 C LYS A 12 -1.451 5.841 -19.498 1.00 34.51 C ATOM 180 O LYS A 12 -1.514 6.037 -20.711 1.00 54.43 O ATOM 181 CB LYS A 12 -3.195 4.499 -18.308 1.00 14.43 C ATOM 182 CG LYS A 12 -3.979 3.219 -18.538 1.00 22.41 C ATOM 183 CD LYS A 12 -3.748 2.215 -17.421 1.00 3.14 C ATOM 184 CE LYS A 12 -3.887 0.785 -17.919 1.00 24.33 C ATOM 185 NZ LYS A 12 -5.311 0.409 -18.135 1.00 72.40 N ATOM 0 H LYS A 12 -1.135 4.203 -16.937 1.00 64.22 H new ATOM 0 HA LYS A 12 -1.757 3.736 -19.711 1.00 2.00 H new ATOM 0 HB2 LYS A 12 -3.119 4.680 -17.236 1.00 14.43 H new ATOM 0 HB3 LYS A 12 -3.749 5.336 -18.734 1.00 14.43 H new ATOM 0 HG2 LYS A 12 -5.042 3.450 -18.607 1.00 22.41 H new ATOM 0 HG3 LYS A 12 -3.686 2.778 -19.491 1.00 22.41 H new ATOM 0 HD2 LYS A 12 -2.753 2.360 -17.000 1.00 3.14 H new ATOM 0 HD3 LYS A 12 -4.463 2.393 -16.617 1.00 3.14 H new ATOM 0 HE2 LYS A 12 -3.336 0.670 -18.852 1.00 24.33 H new ATOM 0 HE3 LYS A 12 -3.437 0.104 -17.197 1.00 24.33 H new ATOM 0 HZ1 LYS A 12 -5.363 -0.573 -18.474 1.00 72.40 H new ATOM 0 HZ2 LYS A 12 -5.832 0.494 -17.239 1.00 72.40 H new ATOM 0 HZ3 LYS A 12 -5.734 1.043 -18.843 1.00 72.40 H new ATOM 199 N SER A 13 -1.092 6.781 -18.630 1.00 30.21 N ATOM 200 CA SER A 13 -0.747 8.130 -19.063 1.00 62.44 C ATOM 201 C SER A 13 0.503 8.116 -19.939 1.00 34.30 C ATOM 202 O SER A 13 0.618 8.891 -20.889 1.00 72.13 O ATOM 203 CB SER A 13 -0.524 9.036 -17.851 1.00 42.24 C ATOM 204 OG SER A 13 -1.733 9.656 -17.449 1.00 42.52 O ATOM 0 H SER A 13 -1.032 6.633 -17.623 1.00 30.21 H new ATOM 0 HA SER A 13 -1.578 8.520 -19.651 1.00 62.44 H new ATOM 0 HB2 SER A 13 -0.119 8.451 -17.025 1.00 42.24 H new ATOM 0 HB3 SER A 13 0.216 9.798 -18.094 1.00 42.24 H new ATOM 0 HG SER A 13 -1.564 10.228 -16.672 1.00 42.52 H new ATOM 210 N LEU A 14 1.436 7.229 -19.612 1.00 43.12 N ATOM 211 CA LEU A 14 2.679 7.113 -20.368 1.00 34.50 C ATOM 212 C LEU A 14 2.413 6.587 -21.775 1.00 32.10 C ATOM 213 O LEU A 14 2.766 7.228 -22.765 1.00 5.42 O ATOM 214 CB LEU A 14 3.656 6.186 -19.641 1.00 54.54 C ATOM 215 CG LEU A 14 5.004 6.799 -19.260 1.00 14.20 C ATOM 216 CD1 LEU A 14 5.788 7.181 -20.506 1.00 0.13 C ATOM 217 CD2 LEU A 14 4.804 8.011 -18.361 1.00 75.22 C ATOM 0 H LEU A 14 1.356 6.580 -18.829 1.00 43.12 H new ATOM 0 HA LEU A 14 3.121 8.106 -20.449 1.00 34.50 H new ATOM 0 HB2 LEU A 14 3.174 5.823 -18.733 1.00 54.54 H new ATOM 0 HB3 LEU A 14 3.840 5.317 -20.273 1.00 54.54 H new ATOM 0 HG LEU A 14 5.578 6.054 -18.709 1.00 14.20 H new ATOM 0 HD11 LEU A 14 6.744 7.616 -20.215 1.00 0.13 H new ATOM 0 HD12 LEU A 14 5.963 6.292 -21.113 1.00 0.13 H new ATOM 0 HD13 LEU A 14 5.220 7.909 -21.085 1.00 0.13 H new ATOM 0 HD21 LEU A 14 5.774 8.434 -18.100 1.00 75.22 H new ATOM 0 HD22 LEU A 14 4.211 8.760 -18.886 1.00 75.22 H new ATOM 0 HD23 LEU A 14 4.284 7.708 -17.452 1.00 75.22 H new ATOM 229 N ILE A 15 1.786 5.418 -21.856 1.00 2.03 N ATOM 230 CA ILE A 15 1.470 4.809 -23.141 1.00 61.54 C ATOM 231 C ILE A 15 0.621 5.742 -23.998 1.00 62.42 C ATOM 232 O ILE A 15 0.642 5.662 -25.226 1.00 13.50 O ATOM 233 CB ILE A 15 0.724 3.473 -22.963 1.00 61.01 C ATOM 234 CG1 ILE A 15 1.564 2.502 -22.131 1.00 31.13 C ATOM 235 CG2 ILE A 15 0.392 2.867 -24.318 1.00 73.14 C ATOM 236 CD1 ILE A 15 0.771 1.340 -21.576 1.00 33.51 C ATOM 0 H ILE A 15 1.487 4.874 -21.046 1.00 2.03 H new ATOM 0 HA ILE A 15 2.419 4.622 -23.643 1.00 61.54 H new ATOM 0 HB ILE A 15 -0.209 3.663 -22.433 1.00 61.01 H new ATOM 0 HG12 ILE A 15 2.376 2.116 -22.748 1.00 31.13 H new ATOM 0 HG13 ILE A 15 2.022 3.046 -21.305 1.00 31.13 H new ATOM 0 HG21 ILE A 15 -0.135 1.924 -24.175 1.00 73.14 H new ATOM 0 HG22 ILE A 15 -0.241 3.555 -24.879 1.00 73.14 H new ATOM 0 HG23 ILE A 15 1.313 2.688 -24.872 1.00 73.14 H new ATOM 0 HD11 ILE A 15 1.430 0.693 -20.997 1.00 33.51 H new ATOM 0 HD12 ILE A 15 -0.024 1.716 -20.933 1.00 33.51 H new ATOM 0 HD13 ILE A 15 0.335 0.772 -22.398 1.00 33.51 H new ATOM 248 N GLU A 16 -0.123 6.626 -23.341 1.00 41.15 N ATOM 249 CA GLU A 16 -0.978 7.575 -24.044 1.00 52.41 C ATOM 250 C GLU A 16 -0.146 8.536 -24.888 1.00 42.32 C ATOM 251 O GLU A 16 -0.248 8.548 -26.115 1.00 1.25 O ATOM 252 CB GLU A 16 -1.831 8.363 -23.047 1.00 22.31 C ATOM 253 CG GLU A 16 -2.913 9.204 -23.702 1.00 40.04 C ATOM 254 CD GLU A 16 -4.129 8.388 -24.095 1.00 31.32 C ATOM 255 OE1 GLU A 16 -4.098 7.759 -25.173 1.00 63.43 O ATOM 256 OE2 GLU A 16 -5.112 8.378 -23.324 1.00 43.05 O ATOM 0 H GLU A 16 -0.151 6.705 -22.324 1.00 41.15 H new ATOM 0 HA GLU A 16 -1.634 7.011 -24.707 1.00 52.41 H new ATOM 0 HB2 GLU A 16 -2.297 7.666 -22.350 1.00 22.31 H new ATOM 0 HB3 GLU A 16 -1.182 9.014 -22.461 1.00 22.31 H new ATOM 0 HG2 GLU A 16 -3.217 9.995 -23.017 1.00 40.04 H new ATOM 0 HG3 GLU A 16 -2.504 9.689 -24.588 1.00 40.04 H new ATOM 263 N GLN A 17 0.676 9.340 -24.222 1.00 24.05 N ATOM 264 CA GLN A 17 1.525 10.305 -24.910 1.00 42.11 C ATOM 265 C GLN A 17 2.361 9.623 -25.988 1.00 40.33 C ATOM 266 O GLN A 17 2.717 10.238 -26.994 1.00 2.23 O ATOM 267 CB GLN A 17 2.441 11.015 -23.911 1.00 73.12 C ATOM 268 CG GLN A 17 3.332 10.068 -23.123 1.00 54.12 C ATOM 269 CD GLN A 17 4.463 10.786 -22.415 1.00 24.35 C ATOM 270 OE1 GLN A 17 5.394 11.281 -23.050 1.00 42.33 O ATOM 271 NE2 GLN A 17 4.389 10.845 -21.090 1.00 44.51 N ATOM 0 H GLN A 17 0.772 9.342 -23.207 1.00 24.05 H new ATOM 0 HA GLN A 17 0.880 11.042 -25.388 1.00 42.11 H new ATOM 0 HB2 GLN A 17 3.067 11.728 -24.448 1.00 73.12 H new ATOM 0 HB3 GLN A 17 1.830 11.589 -23.215 1.00 73.12 H new ATOM 0 HG2 GLN A 17 2.729 9.534 -22.388 1.00 54.12 H new ATOM 0 HG3 GLN A 17 3.748 9.320 -23.798 1.00 54.12 H new ATOM 0 HE21 GLN A 17 3.599 10.421 -20.604 1.00 44.51 H new ATOM 0 HE22 GLN A 17 5.122 11.314 -20.559 1.00 44.51 H new ATOM 280 N PHE A 18 2.671 8.349 -25.772 1.00 43.31 N ATOM 281 CA PHE A 18 3.467 7.584 -26.725 1.00 33.11 C ATOM 282 C PHE A 18 2.667 7.292 -27.991 1.00 54.41 C ATOM 283 O PHE A 18 2.949 7.838 -29.058 1.00 42.42 O ATOM 284 CB PHE A 18 3.937 6.273 -26.092 1.00 32.41 C ATOM 285 CG PHE A 18 5.353 6.321 -25.595 1.00 22.05 C ATOM 286 CD1 PHE A 18 6.361 5.647 -26.265 1.00 74.45 C ATOM 287 CD2 PHE A 18 5.677 7.040 -24.456 1.00 2.55 C ATOM 288 CE1 PHE A 18 7.665 5.689 -25.811 1.00 1.43 C ATOM 289 CE2 PHE A 18 6.980 7.087 -23.996 1.00 51.23 C ATOM 290 CZ PHE A 18 7.975 6.410 -24.674 1.00 32.11 C ATOM 0 H PHE A 18 2.383 7.825 -24.946 1.00 43.31 H new ATOM 0 HA PHE A 18 4.337 8.182 -26.996 1.00 33.11 H new ATOM 0 HB2 PHE A 18 3.277 6.023 -25.261 1.00 32.41 H new ATOM 0 HB3 PHE A 18 3.845 5.471 -26.825 1.00 32.41 H new ATOM 0 HD1 PHE A 18 6.124 5.081 -27.154 1.00 74.45 H new ATOM 0 HD2 PHE A 18 4.903 7.570 -23.921 1.00 2.55 H new ATOM 0 HE1 PHE A 18 8.441 5.159 -26.344 1.00 1.43 H new ATOM 0 HE2 PHE A 18 7.220 7.652 -23.108 1.00 51.23 H new ATOM 0 HZ PHE A 18 8.993 6.444 -24.316 1.00 32.11 H new ATOM 300 N THR A 19 1.666 6.427 -27.865 1.00 74.53 N ATOM 301 CA THR A 19 0.825 6.060 -28.998 1.00 42.12 C ATOM 302 C THR A 19 0.276 7.298 -29.698 1.00 71.33 C ATOM 303 O THR A 19 0.356 7.419 -30.920 1.00 23.11 O ATOM 304 CB THR A 19 -0.351 5.168 -28.559 1.00 73.24 C ATOM 305 OG1 THR A 19 -1.254 5.916 -27.738 1.00 12.40 O ATOM 306 CG2 THR A 19 0.148 3.951 -27.795 1.00 1.33 C ATOM 0 H THR A 19 1.418 5.967 -26.989 1.00 74.53 H new ATOM 0 HA THR A 19 1.454 5.503 -29.692 1.00 42.12 H new ATOM 0 HB THR A 19 -0.872 4.827 -29.453 1.00 73.24 H new ATOM 0 HG1 THR A 19 -0.878 6.008 -26.838 1.00 12.40 H new ATOM 0 HG21 THR A 19 -0.701 3.336 -27.495 1.00 1.33 H new ATOM 0 HG22 THR A 19 0.811 3.367 -28.433 1.00 1.33 H new ATOM 0 HG23 THR A 19 0.692 4.276 -26.908 1.00 1.33 H new