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 35:sc= 0.541 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 3.337 2.489 -2.588 1.00 45.30 N ATOM 21 CA GLY A 2 2.805 3.746 -3.082 1.00 31.33 C ATOM 22 C GLY A 2 3.027 3.925 -4.570 1.00 70.55 C ATOM 23 O GLY A 2 2.349 4.727 -5.214 1.00 25.32 O ATOM 0 HA2 GLY A 2 1.737 3.794 -2.869 1.00 31.33 H new ATOM 0 HA3 GLY A 2 3.274 4.571 -2.546 1.00 31.33 H new ATOM 27 N ILE A 3 3.979 3.177 -5.119 1.00 51.20 N ATOM 28 CA ILE A 3 4.288 3.258 -6.541 1.00 64.11 C ATOM 29 C ILE A 3 3.614 2.131 -7.315 1.00 74.33 C ATOM 30 O ILE A 3 3.186 2.316 -8.455 1.00 44.22 O ATOM 31 CB ILE A 3 5.807 3.200 -6.791 1.00 30.21 C ATOM 32 CG1 ILE A 3 6.529 4.233 -5.923 1.00 75.12 C ATOM 33 CG2 ILE A 3 6.111 3.432 -8.263 1.00 53.05 C ATOM 34 CD1 ILE A 3 6.140 5.661 -6.235 1.00 43.24 C ATOM 0 H ILE A 3 4.549 2.509 -4.601 1.00 51.20 H new ATOM 0 HA ILE A 3 3.906 4.216 -6.893 1.00 64.11 H new ATOM 0 HB ILE A 3 6.167 2.208 -6.518 1.00 30.21 H new ATOM 0 HG12 ILE A 3 6.315 4.028 -4.874 1.00 75.12 H new ATOM 0 HG13 ILE A 3 7.605 4.120 -6.057 1.00 75.12 H new ATOM 0 HG21 ILE A 3 7.188 3.388 -8.423 1.00 53.05 H new ATOM 0 HG22 ILE A 3 5.623 2.662 -8.861 1.00 53.05 H new ATOM 0 HG23 ILE A 3 5.740 4.412 -8.561 1.00 53.05 H new ATOM 0 HD11 ILE A 3 6.690 6.339 -5.582 1.00 43.24 H new ATOM 0 HD12 ILE A 3 6.379 5.884 -7.275 1.00 43.24 H new ATOM 0 HD13 ILE A 3 5.070 5.790 -6.073 1.00 43.24 H new ATOM 46 N ILE A 4 3.520 0.963 -6.688 1.00 53.10 N ATOM 47 CA ILE A 4 2.894 -0.193 -7.317 1.00 70.31 C ATOM 48 C ILE A 4 1.375 -0.064 -7.316 1.00 75.52 C ATOM 49 O ILE A 4 0.692 -0.647 -8.158 1.00 54.01 O ATOM 50 CB ILE A 4 3.287 -1.502 -6.607 1.00 23.11 C ATOM 51 CG1 ILE A 4 4.808 -1.675 -6.615 1.00 34.13 C ATOM 52 CG2 ILE A 4 2.610 -2.690 -7.273 1.00 61.41 C ATOM 53 CD1 ILE A 4 5.491 -1.065 -5.411 1.00 44.55 C ATOM 0 H ILE A 4 3.869 0.793 -5.745 1.00 53.10 H new ATOM 0 HA ILE A 4 3.253 -0.225 -8.346 1.00 70.31 H new ATOM 0 HB ILE A 4 2.951 -1.451 -5.571 1.00 23.11 H new ATOM 0 HG12 ILE A 4 5.045 -2.738 -6.657 1.00 34.13 H new ATOM 0 HG13 ILE A 4 5.212 -1.222 -7.520 1.00 34.13 H new ATOM 0 HG21 ILE A 4 2.898 -3.608 -6.760 1.00 61.41 H new ATOM 0 HG22 ILE A 4 1.528 -2.569 -7.220 1.00 61.41 H new ATOM 0 HG23 ILE A 4 2.918 -2.746 -8.317 1.00 61.41 H new ATOM 0 HD11 ILE A 4 6.567 -1.225 -5.483 1.00 44.55 H new ATOM 0 HD12 ILE A 4 5.285 0.005 -5.379 1.00 44.55 H new ATOM 0 HD13 ILE A 4 5.114 -1.535 -4.502 1.00 44.55 H new ATOM 65 N ALA A 5 0.852 0.704 -6.366 1.00 51.14 N ATOM 66 CA ALA A 5 -0.587 0.913 -6.258 1.00 44.01 C ATOM 67 C ALA A 5 -1.054 2.015 -7.203 1.00 60.21 C ATOM 68 O ALA A 5 -2.214 2.046 -7.611 1.00 34.24 O ATOM 69 CB ALA A 5 -0.965 1.250 -4.823 1.00 45.24 C ATOM 0 H ALA A 5 1.403 1.192 -5.660 1.00 51.14 H new ATOM 0 HA ALA A 5 -1.086 -0.012 -6.546 1.00 44.01 H new ATOM 0 HB1 ALA A 5 -2.042 1.404 -4.757 1.00 45.24 H new ATOM 0 HB2 ALA A 5 -0.675 0.429 -4.168 1.00 45.24 H new ATOM 0 HB3 ALA A 5 -0.449 2.160 -4.515 1.00 45.24 H new ATOM 75 N GLY A 6 -0.142 2.919 -7.548 1.00 11.24 N ATOM 76 CA GLY A 6 -0.481 4.011 -8.442 1.00 21.04 C ATOM 77 C GLY A 6 -0.061 3.740 -9.873 1.00 4.44 C ATOM 78 O GLY A 6 -0.570 4.364 -10.804 1.00 70.34 O ATOM 0 H GLY A 6 0.825 2.915 -7.224 1.00 11.24 H new ATOM 0 HA2 GLY A 6 -1.557 4.183 -8.409 1.00 21.04 H new ATOM 0 HA3 GLY A 6 -0.001 4.925 -8.093 1.00 21.04 H new ATOM 82 N ILE A 7 0.872 2.810 -10.048 1.00 13.11 N ATOM 83 CA ILE A 7 1.360 2.459 -11.376 1.00 2.53 C ATOM 84 C ILE A 7 0.210 2.083 -12.303 1.00 53.10 C ATOM 85 O ILE A 7 0.268 2.323 -13.509 1.00 53.04 O ATOM 86 CB ILE A 7 2.361 1.290 -11.317 1.00 11.22 C ATOM 87 CG1 ILE A 7 2.972 1.044 -12.698 1.00 24.35 C ATOM 88 CG2 ILE A 7 1.676 0.033 -10.802 1.00 64.34 C ATOM 89 CD1 ILE A 7 3.808 2.198 -13.203 1.00 45.40 C ATOM 0 H ILE A 7 1.305 2.286 -9.287 1.00 13.11 H new ATOM 0 HA ILE A 7 1.866 3.341 -11.769 1.00 2.53 H new ATOM 0 HB ILE A 7 3.164 1.551 -10.627 1.00 11.22 H new ATOM 0 HG12 ILE A 7 3.591 0.148 -12.658 1.00 24.35 H new ATOM 0 HG13 ILE A 7 2.171 0.847 -13.411 1.00 24.35 H new ATOM 0 HG21 ILE A 7 2.396 -0.785 -10.766 1.00 64.34 H new ATOM 0 HG22 ILE A 7 1.284 0.216 -9.801 1.00 64.34 H new ATOM 0 HG23 ILE A 7 0.857 -0.234 -11.469 1.00 64.34 H new ATOM 0 HD11 ILE A 7 4.209 1.954 -14.187 1.00 45.40 H new ATOM 0 HD12 ILE A 7 3.188 3.092 -13.276 1.00 45.40 H new ATOM 0 HD13 ILE A 7 4.630 2.382 -12.511 1.00 45.40 H new ATOM 101 N ILE A 8 -0.835 1.494 -11.731 1.00 71.14 N ATOM 102 CA ILE A 8 -2.001 1.087 -12.506 1.00 44.25 C ATOM 103 C ILE A 8 -2.860 2.290 -12.879 1.00 41.44 C ATOM 104 O ILE A 8 -3.571 2.272 -13.885 1.00 3.44 O ATOM 105 CB ILE A 8 -2.865 0.073 -11.734 1.00 3.23 C ATOM 106 CG1 ILE A 8 -3.480 0.732 -10.498 1.00 12.25 C ATOM 107 CG2 ILE A 8 -2.033 -1.137 -11.337 1.00 32.43 C ATOM 108 CD1 ILE A 8 -4.380 -0.190 -9.706 1.00 33.50 C ATOM 0 H ILE A 8 -0.898 1.288 -10.734 1.00 71.14 H new ATOM 0 HA ILE A 8 -1.627 0.615 -13.414 1.00 44.25 H new ATOM 0 HB ILE A 8 -3.673 -0.263 -12.384 1.00 3.23 H new ATOM 0 HG12 ILE A 8 -2.679 1.089 -9.850 1.00 12.25 H new ATOM 0 HG13 ILE A 8 -4.052 1.606 -10.809 1.00 12.25 H new ATOM 0 HG21 ILE A 8 -2.657 -1.845 -10.792 1.00 32.43 H new ATOM 0 HG22 ILE A 8 -1.638 -1.616 -12.233 1.00 32.43 H new ATOM 0 HG23 ILE A 8 -1.207 -0.818 -10.702 1.00 32.43 H new ATOM 0 HD11 ILE A 8 -4.780 0.344 -8.844 1.00 33.50 H new ATOM 0 HD12 ILE A 8 -5.202 -0.527 -10.338 1.00 33.50 H new ATOM 0 HD13 ILE A 8 -3.807 -1.052 -9.364 1.00 33.50 H new ATOM 120 N LYS A 9 -2.789 3.337 -12.064 1.00 22.12 N ATOM 121 CA LYS A 9 -3.557 4.552 -12.308 1.00 71.32 C ATOM 122 C LYS A 9 -2.847 5.452 -13.314 1.00 24.11 C ATOM 123 O LYS A 9 -3.455 6.349 -13.897 1.00 41.31 O ATOM 124 CB LYS A 9 -3.781 5.310 -10.998 1.00 52.30 C ATOM 125 CG LYS A 9 -4.770 4.633 -10.065 1.00 12.52 C ATOM 126 CD LYS A 9 -5.293 5.597 -9.013 1.00 21.15 C ATOM 127 CE LYS A 9 -6.576 5.085 -8.377 1.00 13.04 C ATOM 128 NZ LYS A 9 -7.204 6.107 -7.494 1.00 23.14 N ATOM 0 H LYS A 9 -2.206 3.368 -11.227 1.00 22.12 H new ATOM 0 HA LYS A 9 -4.523 4.264 -12.724 1.00 71.32 H new ATOM 0 HB2 LYS A 9 -2.826 5.420 -10.484 1.00 52.30 H new ATOM 0 HB3 LYS A 9 -4.138 6.314 -11.226 1.00 52.30 H new ATOM 0 HG2 LYS A 9 -5.604 4.236 -10.643 1.00 12.52 H new ATOM 0 HG3 LYS A 9 -4.289 3.785 -9.576 1.00 12.52 H new ATOM 0 HD2 LYS A 9 -4.536 5.742 -8.242 1.00 21.15 H new ATOM 0 HD3 LYS A 9 -5.475 6.571 -9.468 1.00 21.15 H new ATOM 0 HE2 LYS A 9 -7.280 4.799 -9.159 1.00 13.04 H new ATOM 0 HE3 LYS A 9 -6.361 4.187 -7.797 1.00 13.04 H new ATOM 0 HZ1 LYS A 9 -8.076 5.719 -7.080 1.00 23.14 H new ATOM 0 HZ2 LYS A 9 -6.543 6.362 -6.733 1.00 23.14 H new ATOM 0 HZ3 LYS A 9 -7.433 6.954 -8.052 1.00 23.14 H new ATOM 142 N VAL A 10 -1.556 5.205 -13.514 1.00 3.15 N ATOM 143 CA VAL A 10 -0.763 5.992 -14.451 1.00 31.30 C ATOM 144 C VAL A 10 -0.494 5.211 -15.733 1.00 1.52 C ATOM 145 O VAL A 10 -0.250 5.797 -16.788 1.00 40.11 O ATOM 146 CB VAL A 10 0.581 6.418 -13.830 1.00 73.54 C ATOM 147 CG1 VAL A 10 1.387 7.246 -14.819 1.00 12.31 C ATOM 148 CG2 VAL A 10 0.350 7.188 -12.539 1.00 44.11 C ATOM 0 H VAL A 10 -1.037 4.466 -13.040 1.00 3.15 H new ATOM 0 HA VAL A 10 -1.344 6.884 -14.687 1.00 31.30 H new ATOM 0 HB VAL A 10 1.154 5.521 -13.593 1.00 73.54 H new ATOM 0 HG11 VAL A 10 2.333 7.538 -14.363 1.00 12.31 H new ATOM 0 HG12 VAL A 10 1.583 6.655 -15.714 1.00 12.31 H new ATOM 0 HG13 VAL A 10 0.824 8.139 -15.090 1.00 12.31 H new ATOM 0 HG21 VAL A 10 1.310 7.481 -12.114 1.00 44.11 H new ATOM 0 HG22 VAL A 10 -0.242 8.079 -12.748 1.00 44.11 H new ATOM 0 HG23 VAL A 10 -0.184 6.556 -11.829 1.00 44.11 H new ATOM 158 N ILE A 11 -0.540 3.887 -15.634 1.00 13.35 N ATOM 159 CA ILE A 11 -0.303 3.027 -16.786 1.00 30.43 C ATOM 160 C ILE A 11 -1.182 3.431 -17.964 1.00 73.22 C ATOM 161 O ILE A 11 -0.808 3.250 -19.123 1.00 53.33 O ATOM 162 CB ILE A 11 -0.566 1.547 -16.447 1.00 40.41 C ATOM 163 CG1 ILE A 11 -0.087 0.647 -17.588 1.00 53.52 C ATOM 164 CG2 ILE A 11 -2.045 1.322 -16.172 1.00 72.23 C ATOM 165 CD1 ILE A 11 0.145 -0.787 -17.169 1.00 62.34 C ATOM 0 H ILE A 11 -0.739 3.387 -14.768 1.00 13.35 H new ATOM 0 HA ILE A 11 0.745 3.148 -17.060 1.00 30.43 H new ATOM 0 HB ILE A 11 -0.006 1.290 -15.548 1.00 40.41 H new ATOM 0 HG12 ILE A 11 -0.824 0.668 -18.390 1.00 53.52 H new ATOM 0 HG13 ILE A 11 0.839 1.052 -17.995 1.00 53.52 H new ATOM 0 HG21 ILE A 11 -2.215 0.272 -15.934 1.00 72.23 H new ATOM 0 HG22 ILE A 11 -2.357 1.940 -15.330 1.00 72.23 H new ATOM 0 HG23 ILE A 11 -2.624 1.593 -17.055 1.00 72.23 H new ATOM 0 HD11 ILE A 11 0.483 -1.367 -18.028 1.00 62.34 H new ATOM 0 HD12 ILE A 11 0.904 -0.819 -16.388 1.00 62.34 H new ATOM 0 HD13 ILE A 11 -0.785 -1.210 -16.789 1.00 62.34 H new ATOM 177 N LYS A 12 -2.353 3.981 -17.660 1.00 72.34 N ATOM 178 CA LYS A 12 -3.286 4.415 -18.693 1.00 73.54 C ATOM 179 C LYS A 12 -2.780 5.674 -19.389 1.00 55.22 C ATOM 180 O LYS A 12 -2.783 5.760 -20.617 1.00 51.02 O ATOM 181 CB LYS A 12 -4.667 4.674 -18.086 1.00 61.22 C ATOM 182 CG LYS A 12 -5.586 3.465 -18.127 1.00 1.22 C ATOM 183 CD LYS A 12 -5.015 2.304 -17.330 1.00 74.10 C ATOM 184 CE LYS A 12 -6.112 1.367 -16.848 1.00 31.22 C ATOM 185 NZ LYS A 12 -5.567 0.050 -16.417 1.00 65.22 N ATOM 0 H LYS A 12 -2.678 4.137 -16.706 1.00 72.34 H new ATOM 0 HA LYS A 12 -3.365 3.619 -19.434 1.00 73.54 H new ATOM 0 HB2 LYS A 12 -4.546 4.993 -17.051 1.00 61.22 H new ATOM 0 HB3 LYS A 12 -5.140 5.498 -18.620 1.00 61.22 H new ATOM 0 HG2 LYS A 12 -6.563 3.736 -17.728 1.00 1.22 H new ATOM 0 HG3 LYS A 12 -5.738 3.157 -19.162 1.00 1.22 H new ATOM 0 HD2 LYS A 12 -4.307 1.751 -17.947 1.00 74.10 H new ATOM 0 HD3 LYS A 12 -4.460 2.687 -16.474 1.00 74.10 H new ATOM 0 HE2 LYS A 12 -6.645 1.829 -16.017 1.00 31.22 H new ATOM 0 HE3 LYS A 12 -6.838 1.216 -17.647 1.00 31.22 H new ATOM 0 HZ1 LYS A 12 -6.346 -0.560 -16.096 1.00 65.22 H new ATOM 0 HZ2 LYS A 12 -5.080 -0.403 -17.217 1.00 65.22 H new ATOM 0 HZ3 LYS A 12 -4.894 0.191 -15.637 1.00 65.22 H new ATOM 199 N SER A 13 -2.346 6.649 -18.597 1.00 21.34 N ATOM 200 CA SER A 13 -1.839 7.905 -19.137 1.00 31.22 C ATOM 201 C SER A 13 -0.480 7.702 -19.800 1.00 31.12 C ATOM 202 O SER A 13 -0.100 8.447 -20.704 1.00 60.23 O ATOM 203 CB SER A 13 -1.727 8.953 -18.028 1.00 60.10 C ATOM 204 OG SER A 13 -3.000 9.259 -17.485 1.00 44.32 O ATOM 0 H SER A 13 -2.335 6.593 -17.579 1.00 21.34 H new ATOM 0 HA SER A 13 -2.542 8.258 -19.891 1.00 31.22 H new ATOM 0 HB2 SER A 13 -1.071 8.584 -17.240 1.00 60.10 H new ATOM 0 HB3 SER A 13 -1.270 9.860 -18.425 1.00 60.10 H new ATOM 0 HG SER A 13 -2.901 9.930 -16.777 1.00 44.32 H new ATOM 210 N LEU A 14 0.248 6.689 -19.344 1.00 21.22 N ATOM 211 CA LEU A 14 1.566 6.386 -19.892 1.00 12.14 C ATOM 212 C LEU A 14 1.456 5.880 -21.326 1.00 72.52 C ATOM 213 O LEU A 14 2.169 6.345 -22.216 1.00 11.35 O ATOM 214 CB LEU A 14 2.274 5.344 -19.024 1.00 13.34 C ATOM 215 CG LEU A 14 3.747 5.093 -19.345 1.00 24.34 C ATOM 216 CD1 LEU A 14 4.531 6.396 -19.313 1.00 34.11 C ATOM 217 CD2 LEU A 14 4.342 4.087 -18.369 1.00 54.21 C ATOM 0 H LEU A 14 -0.052 6.063 -18.596 1.00 21.22 H new ATOM 0 HA LEU A 14 2.151 7.306 -19.895 1.00 12.14 H new ATOM 0 HB2 LEU A 14 2.198 5.656 -17.982 1.00 13.34 H new ATOM 0 HB3 LEU A 14 1.737 4.400 -19.114 1.00 13.34 H new ATOM 0 HG LEU A 14 3.813 4.678 -20.351 1.00 24.34 H new ATOM 0 HD11 LEU A 14 5.577 6.197 -19.544 1.00 34.11 H new ATOM 0 HD12 LEU A 14 4.121 7.085 -20.051 1.00 34.11 H new ATOM 0 HD13 LEU A 14 4.457 6.841 -18.321 1.00 34.11 H new ATOM 0 HD21 LEU A 14 5.391 3.920 -18.613 1.00 54.21 H new ATOM 0 HD22 LEU A 14 4.262 4.475 -17.353 1.00 54.21 H new ATOM 0 HD23 LEU A 14 3.799 3.145 -18.441 1.00 54.21 H new ATOM 229 N ILE A 15 0.557 4.925 -21.544 1.00 2.31 N ATOM 230 CA ILE A 15 0.352 4.358 -22.871 1.00 11.40 C ATOM 231 C ILE A 15 -0.184 5.407 -23.840 1.00 5.21 C ATOM 232 O ILE A 15 0.009 5.303 -25.051 1.00 31.33 O ATOM 233 CB ILE A 15 -0.624 3.168 -22.830 1.00 34.02 C ATOM 234 CG1 ILE A 15 -0.098 2.081 -21.890 1.00 52.12 C ATOM 235 CG2 ILE A 15 -0.837 2.609 -24.229 1.00 33.04 C ATOM 236 CD1 ILE A 15 -1.160 1.098 -21.449 1.00 63.11 C ATOM 0 H ILE A 15 -0.040 4.528 -20.819 1.00 2.31 H new ATOM 0 HA ILE A 15 1.324 4.008 -23.218 1.00 11.40 H new ATOM 0 HB ILE A 15 -1.584 3.517 -22.450 1.00 34.02 H new ATOM 0 HG12 ILE A 15 0.704 1.537 -22.389 1.00 52.12 H new ATOM 0 HG13 ILE A 15 0.337 2.553 -21.009 1.00 52.12 H new ATOM 0 HG21 ILE A 15 -1.529 1.768 -24.183 1.00 33.04 H new ATOM 0 HG22 ILE A 15 -1.251 3.386 -24.872 1.00 33.04 H new ATOM 0 HG23 ILE A 15 0.117 2.272 -24.635 1.00 33.04 H new ATOM 0 HD11 ILE A 15 -0.716 0.356 -20.785 1.00 63.11 H new ATOM 0 HD12 ILE A 15 -1.952 1.630 -20.921 1.00 63.11 H new ATOM 0 HD13 ILE A 15 -1.579 0.598 -22.323 1.00 63.11 H new ATOM 248 N GLU A 16 -0.855 6.418 -23.297 1.00 42.44 N ATOM 249 CA GLU A 16 -1.417 7.487 -24.115 1.00 1.12 C ATOM 250 C GLU A 16 -0.312 8.355 -24.710 1.00 12.41 C ATOM 251 O GLU A 16 -0.201 8.486 -25.929 1.00 22.15 O ATOM 252 CB GLU A 16 -2.367 8.351 -23.282 1.00 25.32 C ATOM 253 CG GLU A 16 -3.466 9.008 -24.099 1.00 32.12 C ATOM 254 CD GLU A 16 -4.623 9.485 -23.243 1.00 11.14 C ATOM 255 OE1 GLU A 16 -4.418 10.416 -22.436 1.00 15.15 O ATOM 256 OE2 GLU A 16 -5.732 8.928 -23.379 1.00 53.20 O ATOM 0 H GLU A 16 -1.023 6.519 -22.296 1.00 42.44 H new ATOM 0 HA GLU A 16 -1.975 7.030 -24.932 1.00 1.12 H new ATOM 0 HB2 GLU A 16 -2.822 7.733 -22.507 1.00 25.32 H new ATOM 0 HB3 GLU A 16 -1.791 9.125 -22.775 1.00 25.32 H new ATOM 0 HG2 GLU A 16 -3.050 9.854 -24.646 1.00 32.12 H new ATOM 0 HG3 GLU A 16 -3.835 8.300 -24.841 1.00 32.12 H new ATOM 263 N GLN A 17 0.501 8.947 -23.840 1.00 72.44 N ATOM 264 CA GLN A 17 1.596 9.803 -24.280 1.00 13.41 C ATOM 265 C GLN A 17 2.550 9.042 -25.194 1.00 32.31 C ATOM 266 O GLN A 17 3.013 9.571 -26.204 1.00 41.14 O ATOM 267 CB GLN A 17 2.357 10.353 -23.073 1.00 2.35 C ATOM 268 CG GLN A 17 2.824 9.277 -22.106 1.00 30.21 C ATOM 269 CD GLN A 17 3.520 9.849 -20.887 1.00 10.21 C ATOM 270 OE1 GLN A 17 4.734 9.714 -20.730 1.00 51.44 O ATOM 271 NE2 GLN A 17 2.753 10.493 -20.015 1.00 1.12 N ATOM 0 H GLN A 17 0.422 8.849 -22.828 1.00 72.44 H new ATOM 0 HA GLN A 17 1.170 10.634 -24.842 1.00 13.41 H new ATOM 0 HB2 GLN A 17 3.223 10.914 -23.425 1.00 2.35 H new ATOM 0 HB3 GLN A 17 1.717 11.056 -22.540 1.00 2.35 H new ATOM 0 HG2 GLN A 17 1.967 8.685 -21.786 1.00 30.21 H new ATOM 0 HG3 GLN A 17 3.504 8.600 -22.623 1.00 30.21 H new ATOM 0 HE21 GLN A 17 1.751 10.581 -20.185 1.00 1.12 H new ATOM 0 HE22 GLN A 17 3.166 10.899 -19.175 1.00 1.12 H new ATOM 280 N PHE A 18 2.840 7.796 -24.832 1.00 50.43 N ATOM 281 CA PHE A 18 3.740 6.962 -25.619 1.00 64.22 C ATOM 282 C PHE A 18 3.283 6.889 -27.073 1.00 41.12 C ATOM 283 O PHE A 18 3.956 7.392 -27.974 1.00 75.11 O ATOM 284 CB PHE A 18 3.815 5.554 -25.025 1.00 73.32 C ATOM 285 CG PHE A 18 5.065 5.303 -24.232 1.00 2.13 C ATOM 286 CD1 PHE A 18 6.059 4.472 -24.724 1.00 11.53 C ATOM 287 CD2 PHE A 18 5.247 5.898 -22.993 1.00 75.14 C ATOM 288 CE1 PHE A 18 7.211 4.240 -23.996 1.00 60.02 C ATOM 289 CE2 PHE A 18 6.397 5.670 -22.262 1.00 35.43 C ATOM 290 CZ PHE A 18 7.379 4.839 -22.763 1.00 64.41 C ATOM 0 H PHE A 18 2.465 7.342 -23.999 1.00 50.43 H new ATOM 0 HA PHE A 18 4.731 7.414 -25.591 1.00 64.22 H new ATOM 0 HB2 PHE A 18 2.949 5.393 -24.383 1.00 73.32 H new ATOM 0 HB3 PHE A 18 3.754 4.824 -25.832 1.00 73.32 H new ATOM 0 HD1 PHE A 18 5.932 4.000 -25.687 1.00 11.53 H new ATOM 0 HD2 PHE A 18 4.481 6.547 -22.595 1.00 75.14 H new ATOM 0 HE1 PHE A 18 7.979 3.591 -24.391 1.00 60.02 H new ATOM 0 HE2 PHE A 18 6.528 6.142 -21.299 1.00 35.43 H new ATOM 0 HZ PHE A 18 8.277 4.658 -22.192 1.00 64.41 H new ATOM 300 N THR A 19 2.134 6.259 -27.295 1.00 71.41 N ATOM 301 CA THR A 19 1.586 6.118 -28.638 1.00 64.44 C ATOM 302 C THR A 19 1.507 7.466 -29.344 1.00 43.42 C ATOM 303 O THR A 19 0.846 8.389 -28.869 1.00 73.45 O ATOM 304 CB THR A 19 0.183 5.483 -28.609 1.00 42.04 C ATOM 305 OG1 THR A 19 -0.720 6.324 -27.883 1.00 50.35 O ATOM 306 CG2 THR A 19 0.226 4.104 -27.968 1.00 50.15 C ATOM 0 H THR A 19 1.564 5.838 -26.561 1.00 71.41 H new ATOM 0 HA THR A 19 2.262 5.462 -29.187 1.00 64.44 H new ATOM 0 HB THR A 19 -0.165 5.378 -29.636 1.00 42.04 H new ATOM 0 HG1 THR A 19 -0.488 7.264 -28.038 1.00 50.35 H new ATOM 0 HG21 THR A 19 -0.776 3.676 -27.959 1.00 50.15 H new ATOM 0 HG22 THR A 19 0.892 3.458 -28.540 1.00 50.15 H new ATOM 0 HG23 THR A 19 0.593 4.189 -26.945 1.00 50.15 H new