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+ 144:sc= -0.183 (180deg=-1.32!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -7:sc= 1.11 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -76:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 1.428 1.385 -1.845 1.00 52.44 N ATOM 21 CA GLY A 2 1.284 2.812 -2.069 1.00 50.12 C ATOM 22 C GLY A 2 1.560 3.204 -3.507 1.00 51.03 C ATOM 23 O GLY A 2 0.793 3.956 -4.111 1.00 24.45 O ATOM 0 HA2 GLY A 2 0.273 3.119 -1.800 1.00 50.12 H new ATOM 0 HA3 GLY A 2 1.966 3.351 -1.411 1.00 50.12 H new ATOM 27 N ILE A 3 2.657 2.696 -4.057 1.00 65.22 N ATOM 28 CA ILE A 3 3.032 2.998 -5.433 1.00 3.01 C ATOM 29 C ILE A 3 2.481 1.952 -6.395 1.00 73.25 C ATOM 30 O ILE A 3 2.276 2.228 -7.578 1.00 11.32 O ATOM 31 CB ILE A 3 4.562 3.074 -5.596 1.00 71.41 C ATOM 32 CG1 ILE A 3 5.145 4.131 -4.656 1.00 63.42 C ATOM 33 CG2 ILE A 3 4.926 3.383 -7.041 1.00 32.44 C ATOM 34 CD1 ILE A 3 5.550 3.581 -3.306 1.00 52.41 C ATOM 0 H ILE A 3 3.302 2.073 -3.571 1.00 65.22 H new ATOM 0 HA ILE A 3 2.601 3.970 -5.671 1.00 3.01 H new ATOM 0 HB ILE A 3 4.989 2.106 -5.333 1.00 71.41 H new ATOM 0 HG12 ILE A 3 6.015 4.587 -5.129 1.00 63.42 H new ATOM 0 HG13 ILE A 3 4.410 4.922 -4.511 1.00 63.42 H new ATOM 0 HG21 ILE A 3 6.010 3.434 -7.140 1.00 32.44 H new ATOM 0 HG22 ILE A 3 4.538 2.598 -7.690 1.00 32.44 H new ATOM 0 HG23 ILE A 3 4.490 4.340 -7.329 1.00 32.44 H new ATOM 0 HD11 ILE A 3 5.955 4.385 -2.692 1.00 52.41 H new ATOM 0 HD12 ILE A 3 4.679 3.151 -2.812 1.00 52.41 H new ATOM 0 HD13 ILE A 3 6.309 2.810 -3.440 1.00 52.41 H new ATOM 46 N ILE A 4 2.241 0.751 -5.881 1.00 33.52 N ATOM 47 CA ILE A 4 1.710 -0.336 -6.694 1.00 73.32 C ATOM 48 C ILE A 4 0.243 -0.100 -7.037 1.00 34.43 C ATOM 49 O ILE A 4 -0.263 -0.616 -8.033 1.00 52.32 O ATOM 50 CB ILE A 4 1.846 -1.693 -5.979 1.00 25.41 C ATOM 51 CG1 ILE A 4 3.268 -1.871 -5.443 1.00 4.14 C ATOM 52 CG2 ILE A 4 1.486 -2.829 -6.925 1.00 34.24 C ATOM 53 CD1 ILE A 4 4.325 -1.887 -6.525 1.00 71.21 C ATOM 0 H ILE A 4 2.406 0.506 -4.905 1.00 33.52 H new ATOM 0 HA ILE A 4 2.297 -0.358 -7.612 1.00 73.32 H new ATOM 0 HB ILE A 4 1.154 -1.714 -5.137 1.00 25.41 H new ATOM 0 HG12 ILE A 4 3.488 -1.064 -4.744 1.00 4.14 H new ATOM 0 HG13 ILE A 4 3.321 -2.803 -4.881 1.00 4.14 H new ATOM 0 HG21 ILE A 4 1.587 -3.782 -6.405 1.00 34.24 H new ATOM 0 HG22 ILE A 4 0.457 -2.708 -7.264 1.00 34.24 H new ATOM 0 HG23 ILE A 4 2.156 -2.812 -7.785 1.00 34.24 H new ATOM 0 HD11 ILE A 4 5.308 -2.017 -6.072 1.00 71.21 H new ATOM 0 HD12 ILE A 4 4.131 -2.711 -7.211 1.00 71.21 H new ATOM 0 HD13 ILE A 4 4.299 -0.945 -7.073 1.00 71.21 H new ATOM 65 N ALA A 5 -0.435 0.683 -6.205 1.00 10.55 N ATOM 66 CA ALA A 5 -1.843 0.991 -6.421 1.00 52.32 C ATOM 67 C ALA A 5 -2.008 2.136 -7.415 1.00 13.00 C ATOM 68 O ALA A 5 -3.042 2.257 -8.071 1.00 10.42 O ATOM 69 CB ALA A 5 -2.518 1.334 -5.101 1.00 44.32 C ATOM 0 H ALA A 5 -0.031 1.116 -5.374 1.00 10.55 H new ATOM 0 HA ALA A 5 -2.322 0.107 -6.842 1.00 52.32 H new ATOM 0 HB1 ALA A 5 -3.569 1.562 -5.278 1.00 44.32 H new ATOM 0 HB2 ALA A 5 -2.440 0.485 -4.421 1.00 44.32 H new ATOM 0 HB3 ALA A 5 -2.029 2.201 -4.657 1.00 44.32 H new ATOM 75 N GLY A 6 -0.982 2.975 -7.521 1.00 20.23 N ATOM 76 CA GLY A 6 -1.034 4.100 -8.436 1.00 74.52 C ATOM 77 C GLY A 6 -0.267 3.840 -9.718 1.00 14.23 C ATOM 78 O GLY A 6 -0.475 4.522 -10.722 1.00 10.12 O ATOM 0 H GLY A 6 -0.115 2.895 -6.989 1.00 20.23 H new ATOM 0 HA2 GLY A 6 -2.074 4.321 -8.677 1.00 74.52 H new ATOM 0 HA3 GLY A 6 -0.626 4.983 -7.945 1.00 74.52 H new ATOM 82 N ILE A 7 0.622 2.854 -9.684 1.00 20.33 N ATOM 83 CA ILE A 7 1.423 2.507 -10.851 1.00 53.13 C ATOM 84 C ILE A 7 0.540 2.263 -12.070 1.00 51.05 C ATOM 85 O ILE A 7 0.932 2.552 -13.201 1.00 44.03 O ATOM 86 CB ILE A 7 2.281 1.254 -10.594 1.00 12.32 C ATOM 87 CG1 ILE A 7 3.199 0.984 -11.788 1.00 11.14 C ATOM 88 CG2 ILE A 7 1.392 0.051 -10.319 1.00 73.33 C ATOM 89 CD1 ILE A 7 4.139 2.128 -12.098 1.00 21.32 C ATOM 0 H ILE A 7 0.806 2.281 -8.861 1.00 20.33 H new ATOM 0 HA ILE A 7 2.081 3.354 -11.045 1.00 53.13 H new ATOM 0 HB ILE A 7 2.902 1.430 -9.716 1.00 12.32 H new ATOM 0 HG12 ILE A 7 3.785 0.086 -11.590 1.00 11.14 H new ATOM 0 HG13 ILE A 7 2.588 0.778 -12.667 1.00 11.14 H new ATOM 0 HG21 ILE A 7 2.013 -0.827 -10.139 1.00 73.33 H new ATOM 0 HG22 ILE A 7 0.777 0.246 -9.441 1.00 73.33 H new ATOM 0 HG23 ILE A 7 0.748 -0.130 -11.180 1.00 73.33 H new ATOM 0 HD11 ILE A 7 4.759 1.867 -12.955 1.00 21.32 H new ATOM 0 HD12 ILE A 7 3.560 3.023 -12.328 1.00 21.32 H new ATOM 0 HD13 ILE A 7 4.776 2.320 -11.234 1.00 21.32 H new ATOM 101 N ILE A 8 -0.654 1.731 -11.832 1.00 53.34 N ATOM 102 CA ILE A 8 -1.594 1.451 -12.911 1.00 10.41 C ATOM 103 C ILE A 8 -2.181 2.740 -13.477 1.00 33.04 C ATOM 104 O ILE A 8 -2.514 2.817 -14.659 1.00 50.25 O ATOM 105 CB ILE A 8 -2.743 0.543 -12.435 1.00 23.50 C ATOM 106 CG1 ILE A 8 -3.587 1.261 -11.380 1.00 63.30 C ATOM 107 CG2 ILE A 8 -2.191 -0.763 -11.881 1.00 42.51 C ATOM 108 CD1 ILE A 8 -4.748 0.436 -10.871 1.00 23.42 C ATOM 0 H ILE A 8 -0.994 1.485 -10.902 1.00 53.34 H new ATOM 0 HA ILE A 8 -1.034 0.936 -13.692 1.00 10.41 H new ATOM 0 HB ILE A 8 -3.381 0.313 -13.288 1.00 23.50 H new ATOM 0 HG12 ILE A 8 -2.949 1.533 -10.539 1.00 63.30 H new ATOM 0 HG13 ILE A 8 -3.970 2.190 -11.803 1.00 63.30 H new ATOM 0 HG21 ILE A 8 -3.015 -1.394 -11.549 1.00 42.51 H new ATOM 0 HG22 ILE A 8 -1.629 -1.280 -12.659 1.00 42.51 H new ATOM 0 HG23 ILE A 8 -1.533 -0.551 -11.038 1.00 42.51 H new ATOM 0 HD11 ILE A 8 -5.302 1.008 -10.126 1.00 23.42 H new ATOM 0 HD12 ILE A 8 -5.408 0.186 -11.701 1.00 23.42 H new ATOM 0 HD13 ILE A 8 -4.372 -0.481 -10.418 1.00 23.42 H new ATOM 120 N LYS A 9 -2.305 3.752 -12.624 1.00 63.40 N ATOM 121 CA LYS A 9 -2.849 5.040 -13.038 1.00 23.52 C ATOM 122 C LYS A 9 -1.807 5.850 -13.802 1.00 4.23 C ATOM 123 O LYS A 9 -2.143 6.785 -14.529 1.00 33.21 O ATOM 124 CB LYS A 9 -3.330 5.828 -11.818 1.00 54.52 C ATOM 125 CG LYS A 9 -4.782 5.564 -11.457 1.00 41.24 C ATOM 126 CD LYS A 9 -5.713 6.566 -12.120 1.00 64.24 C ATOM 127 CE LYS A 9 -5.927 6.239 -13.590 1.00 42.24 C ATOM 128 NZ LYS A 9 -4.948 6.944 -14.464 1.00 23.15 N ATOM 0 H LYS A 9 -2.036 3.705 -11.641 1.00 63.40 H new ATOM 0 HA LYS A 9 -3.695 4.854 -13.700 1.00 23.52 H new ATOM 0 HB2 LYS A 9 -2.701 5.578 -10.964 1.00 54.52 H new ATOM 0 HB3 LYS A 9 -3.200 6.893 -12.009 1.00 54.52 H new ATOM 0 HG2 LYS A 9 -5.056 4.554 -11.762 1.00 41.24 H new ATOM 0 HG3 LYS A 9 -4.904 5.614 -10.375 1.00 41.24 H new ATOM 0 HD2 LYS A 9 -6.673 6.570 -11.603 1.00 64.24 H new ATOM 0 HD3 LYS A 9 -5.297 7.569 -12.026 1.00 64.24 H new ATOM 0 HE2 LYS A 9 -5.838 5.163 -13.739 1.00 42.24 H new ATOM 0 HE3 LYS A 9 -6.940 6.518 -13.880 1.00 42.24 H new ATOM 0 HZ1 LYS A 9 -4.687 6.328 -15.260 1.00 23.15 H new ATOM 0 HZ2 LYS A 9 -5.375 7.819 -14.829 1.00 23.15 H new ATOM 0 HZ3 LYS A 9 -4.097 7.178 -13.914 1.00 23.15 H new ATOM 142 N VAL A 10 -0.539 5.485 -13.633 1.00 55.50 N ATOM 143 CA VAL A 10 0.552 6.177 -14.309 1.00 13.33 C ATOM 144 C VAL A 10 0.973 5.436 -15.573 1.00 2.34 C ATOM 145 O VAL A 10 1.169 6.045 -16.625 1.00 4.12 O ATOM 146 CB VAL A 10 1.775 6.332 -13.386 1.00 11.53 C ATOM 147 CG1 VAL A 10 2.853 7.164 -14.063 1.00 43.03 C ATOM 148 CG2 VAL A 10 1.365 6.954 -12.059 1.00 44.31 C ATOM 0 H VAL A 10 -0.243 4.714 -13.034 1.00 55.50 H new ATOM 0 HA VAL A 10 0.182 7.166 -14.578 1.00 13.33 H new ATOM 0 HB VAL A 10 2.186 5.342 -13.186 1.00 11.53 H new ATOM 0 HG11 VAL A 10 3.709 7.263 -13.396 1.00 43.03 H new ATOM 0 HG12 VAL A 10 3.166 6.674 -14.985 1.00 43.03 H new ATOM 0 HG13 VAL A 10 2.458 8.153 -14.294 1.00 43.03 H new ATOM 0 HG21 VAL A 10 2.241 7.056 -11.419 1.00 44.31 H new ATOM 0 HG22 VAL A 10 0.929 7.937 -12.237 1.00 44.31 H new ATOM 0 HG23 VAL A 10 0.630 6.315 -11.569 1.00 44.31 H new ATOM 158 N ILE A 11 1.110 4.119 -15.462 1.00 0.32 N ATOM 159 CA ILE A 11 1.507 3.295 -16.596 1.00 73.24 C ATOM 160 C ILE A 11 0.625 3.569 -17.810 1.00 32.31 C ATOM 161 O ILE A 11 1.066 3.445 -18.953 1.00 32.02 O ATOM 162 CB ILE A 11 1.438 1.795 -16.254 1.00 32.12 C ATOM 163 CG1 ILE A 11 2.080 0.965 -17.367 1.00 44.12 C ATOM 164 CG2 ILE A 11 -0.006 1.368 -16.033 1.00 64.22 C ATOM 165 CD1 ILE A 11 3.567 1.200 -17.514 1.00 64.24 C ATOM 0 H ILE A 11 0.952 3.600 -14.598 1.00 0.32 H new ATOM 0 HA ILE A 11 2.538 3.558 -16.832 1.00 73.24 H new ATOM 0 HB ILE A 11 1.993 1.622 -15.332 1.00 32.12 H new ATOM 0 HG12 ILE A 11 1.905 -0.092 -17.168 1.00 44.12 H new ATOM 0 HG13 ILE A 11 1.588 1.197 -18.312 1.00 44.12 H new ATOM 0 HG21 ILE A 11 -0.038 0.305 -15.792 1.00 64.22 H new ATOM 0 HG22 ILE A 11 -0.433 1.940 -15.209 1.00 64.22 H new ATOM 0 HG23 ILE A 11 -0.583 1.552 -16.939 1.00 64.22 H new ATOM 0 HD11 ILE A 11 3.955 0.579 -18.321 1.00 64.24 H new ATOM 0 HD12 ILE A 11 3.748 2.250 -17.744 1.00 64.24 H new ATOM 0 HD13 ILE A 11 4.070 0.941 -16.583 1.00 64.24 H new ATOM 177 N LYS A 12 -0.624 3.943 -17.554 1.00 51.42 N ATOM 178 CA LYS A 12 -1.569 4.239 -18.625 1.00 31.34 C ATOM 179 C LYS A 12 -1.253 5.582 -19.274 1.00 15.43 C ATOM 180 O LYS A 12 -1.134 5.680 -20.495 1.00 74.30 O ATOM 181 CB LYS A 12 -3.000 4.246 -18.082 1.00 10.12 C ATOM 182 CG LYS A 12 -3.718 2.917 -18.240 1.00 65.33 C ATOM 183 CD LYS A 12 -4.612 2.620 -17.048 1.00 41.32 C ATOM 184 CE LYS A 12 -5.808 1.769 -17.447 1.00 10.41 C ATOM 185 NZ LYS A 12 -6.878 1.797 -16.412 1.00 12.43 N ATOM 0 H LYS A 12 -1.006 4.048 -16.614 1.00 51.42 H new ATOM 0 HA LYS A 12 -1.478 3.460 -19.382 1.00 31.34 H new ATOM 0 HB2 LYS A 12 -2.977 4.514 -17.026 1.00 10.12 H new ATOM 0 HB3 LYS A 12 -3.570 5.021 -18.595 1.00 10.12 H new ATOM 0 HG2 LYS A 12 -4.317 2.932 -19.150 1.00 65.33 H new ATOM 0 HG3 LYS A 12 -2.985 2.118 -18.354 1.00 65.33 H new ATOM 0 HD2 LYS A 12 -4.036 2.103 -16.280 1.00 41.32 H new ATOM 0 HD3 LYS A 12 -4.960 3.556 -16.610 1.00 41.32 H new ATOM 0 HE2 LYS A 12 -6.210 2.128 -18.394 1.00 10.41 H new ATOM 0 HE3 LYS A 12 -5.485 0.741 -17.607 1.00 10.41 H new ATOM 0 HZ1 LYS A 12 -7.675 1.205 -16.721 1.00 12.43 H new ATOM 0 HZ2 LYS A 12 -6.502 1.430 -15.514 1.00 12.43 H new ATOM 0 HZ3 LYS A 12 -7.205 2.775 -16.277 1.00 12.43 H new ATOM 199 N SER A 13 -1.118 6.616 -18.449 1.00 22.22 N ATOM 200 CA SER A 13 -0.818 7.954 -18.943 1.00 50.43 C ATOM 201 C SER A 13 0.468 7.955 -19.765 1.00 34.22 C ATOM 202 O SER A 13 0.594 8.695 -20.741 1.00 4.42 O ATOM 203 CB SER A 13 -0.691 8.936 -17.776 1.00 73.43 C ATOM 204 OG SER A 13 0.232 8.463 -16.811 1.00 2.22 O ATOM 0 H SER A 13 -1.212 6.552 -17.435 1.00 22.22 H new ATOM 0 HA SER A 13 -1.640 8.269 -19.586 1.00 50.43 H new ATOM 0 HB2 SER A 13 -0.367 9.908 -18.148 1.00 73.43 H new ATOM 0 HB3 SER A 13 -1.666 9.081 -17.311 1.00 73.43 H new ATOM 0 HG SER A 13 0.511 7.553 -17.044 1.00 2.22 H new ATOM 210 N LEU A 14 1.419 7.120 -19.363 1.00 21.52 N ATOM 211 CA LEU A 14 2.696 7.022 -20.061 1.00 25.03 C ATOM 212 C LEU A 14 2.516 6.404 -21.444 1.00 14.34 C ATOM 213 O LEU A 14 2.853 7.017 -22.457 1.00 0.42 O ATOM 214 CB LEU A 14 3.685 6.189 -19.243 1.00 34.33 C ATOM 215 CG LEU A 14 4.985 6.889 -18.845 1.00 34.40 C ATOM 216 CD1 LEU A 14 5.796 7.250 -20.080 1.00 14.13 C ATOM 217 CD2 LEU A 14 4.690 8.130 -18.016 1.00 12.21 C ATOM 0 H LEU A 14 1.330 6.501 -18.557 1.00 21.52 H new ATOM 0 HA LEU A 14 3.093 8.030 -20.183 1.00 25.03 H new ATOM 0 HB2 LEU A 14 3.183 5.855 -18.335 1.00 34.33 H new ATOM 0 HB3 LEU A 14 3.937 5.296 -19.815 1.00 34.33 H new ATOM 0 HG LEU A 14 5.574 6.202 -18.237 1.00 34.40 H new ATOM 0 HD11 LEU A 14 6.718 7.747 -19.778 1.00 14.13 H new ATOM 0 HD12 LEU A 14 6.038 6.343 -20.634 1.00 14.13 H new ATOM 0 HD13 LEU A 14 5.214 7.919 -20.715 1.00 14.13 H new ATOM 0 HD21 LEU A 14 5.627 8.615 -17.742 1.00 12.21 H new ATOM 0 HD22 LEU A 14 4.081 8.821 -18.599 1.00 12.21 H new ATOM 0 HD23 LEU A 14 4.151 7.844 -17.113 1.00 12.21 H new ATOM 229 N ILE A 15 1.980 5.189 -21.478 1.00 33.05 N ATOM 230 CA ILE A 15 1.751 4.490 -22.736 1.00 51.42 C ATOM 231 C ILE A 15 0.867 5.312 -23.668 1.00 41.23 C ATOM 232 O ILE A 15 0.956 5.191 -24.890 1.00 11.44 O ATOM 233 CB ILE A 15 1.096 3.116 -22.506 1.00 61.50 C ATOM 234 CG1 ILE A 15 1.975 2.253 -21.598 1.00 45.04 C ATOM 235 CG2 ILE A 15 0.851 2.417 -23.835 1.00 21.51 C ATOM 236 CD1 ILE A 15 1.241 1.086 -20.977 1.00 14.24 C ATOM 0 H ILE A 15 1.696 4.668 -20.648 1.00 33.05 H new ATOM 0 HA ILE A 15 2.727 4.345 -23.198 1.00 51.42 H new ATOM 0 HB ILE A 15 0.135 3.266 -22.014 1.00 61.50 H new ATOM 0 HG12 ILE A 15 2.819 1.875 -22.175 1.00 45.04 H new ATOM 0 HG13 ILE A 15 2.386 2.877 -20.804 1.00 45.04 H new ATOM 0 HG21 ILE A 15 0.388 1.447 -23.656 1.00 21.51 H new ATOM 0 HG22 ILE A 15 0.190 3.027 -24.450 1.00 21.51 H new ATOM 0 HG23 ILE A 15 1.800 2.276 -24.352 1.00 21.51 H new ATOM 0 HD11 ILE A 15 1.926 0.519 -20.347 1.00 14.24 H new ATOM 0 HD12 ILE A 15 0.414 1.457 -20.372 1.00 14.24 H new ATOM 0 HD13 ILE A 15 0.853 0.440 -21.764 1.00 14.24 H new ATOM 248 N GLU A 16 0.016 6.149 -23.083 1.00 2.21 N ATOM 249 CA GLU A 16 -0.883 6.992 -23.862 1.00 51.11 C ATOM 250 C GLU A 16 -0.096 7.942 -24.761 1.00 14.14 C ATOM 251 O GLU A 16 -0.174 7.860 -25.986 1.00 21.40 O ATOM 252 CB GLU A 16 -1.800 7.792 -22.934 1.00 40.04 C ATOM 253 CG GLU A 16 -3.017 8.373 -23.634 1.00 42.44 C ATOM 254 CD GLU A 16 -3.504 9.656 -22.989 1.00 32.25 C ATOM 255 OE1 GLU A 16 -2.776 10.668 -23.057 1.00 42.04 O ATOM 256 OE2 GLU A 16 -4.613 9.647 -22.414 1.00 41.53 O ATOM 0 H GLU A 16 -0.070 6.261 -22.073 1.00 2.21 H new ATOM 0 HA GLU A 16 -1.492 6.344 -24.492 1.00 51.11 H new ATOM 0 HB2 GLU A 16 -2.133 7.147 -22.121 1.00 40.04 H new ATOM 0 HB3 GLU A 16 -1.229 8.604 -22.483 1.00 40.04 H new ATOM 0 HG2 GLU A 16 -2.773 8.566 -24.679 1.00 42.44 H new ATOM 0 HG3 GLU A 16 -3.822 7.638 -23.625 1.00 42.44 H new ATOM 263 N GLN A 17 0.659 8.843 -24.141 1.00 44.02 N ATOM 264 CA GLN A 17 1.459 9.809 -24.885 1.00 1.44 C ATOM 265 C GLN A 17 2.383 9.106 -25.874 1.00 34.24 C ATOM 266 O GLN A 17 2.725 9.658 -26.920 1.00 21.35 O ATOM 267 CB GLN A 17 2.282 10.669 -23.923 1.00 53.35 C ATOM 268 CG GLN A 17 3.194 9.862 -23.014 1.00 13.23 C ATOM 269 CD GLN A 17 4.252 10.715 -22.342 1.00 54.42 C ATOM 270 OE1 GLN A 17 3.936 11.638 -21.590 1.00 43.12 O ATOM 271 NE2 GLN A 17 5.516 10.411 -22.611 1.00 0.14 N ATOM 0 H GLN A 17 0.734 8.924 -23.127 1.00 44.02 H new ATOM 0 HA GLN A 17 0.779 10.451 -25.445 1.00 1.44 H new ATOM 0 HB2 GLN A 17 2.886 11.369 -24.501 1.00 53.35 H new ATOM 0 HB3 GLN A 17 1.605 11.263 -23.310 1.00 53.35 H new ATOM 0 HG2 GLN A 17 2.594 9.366 -22.251 1.00 13.23 H new ATOM 0 HG3 GLN A 17 3.680 9.079 -23.596 1.00 13.23 H new ATOM 0 HE21 GLN A 17 5.732 9.638 -23.240 1.00 0.14 H new ATOM 0 HE22 GLN A 17 6.271 10.951 -22.189 1.00 0.14 H new ATOM 280 N PHE A 18 2.783 7.885 -25.536 1.00 31.53 N ATOM 281 CA PHE A 18 3.668 7.106 -26.393 1.00 63.45 C ATOM 282 C PHE A 18 2.932 6.622 -27.639 1.00 52.24 C ATOM 283 O PHE A 18 3.391 6.824 -28.764 1.00 72.12 O ATOM 284 CB PHE A 18 4.235 5.909 -25.626 1.00 15.33 C ATOM 285 CG PHE A 18 5.600 6.157 -25.052 1.00 3.30 C ATOM 286 CD1 PHE A 18 6.724 5.594 -25.635 1.00 31.10 C ATOM 287 CD2 PHE A 18 5.760 6.953 -23.929 1.00 45.32 C ATOM 288 CE1 PHE A 18 7.982 5.820 -25.110 1.00 2.32 C ATOM 289 CE2 PHE A 18 7.016 7.184 -23.400 1.00 22.42 C ATOM 290 CZ PHE A 18 8.128 6.615 -23.990 1.00 43.50 C ATOM 0 H PHE A 18 2.508 7.414 -24.674 1.00 31.53 H new ATOM 0 HA PHE A 18 4.489 7.751 -26.704 1.00 63.45 H new ATOM 0 HB2 PHE A 18 3.552 5.649 -24.818 1.00 15.33 H new ATOM 0 HB3 PHE A 18 4.281 5.049 -26.294 1.00 15.33 H new ATOM 0 HD1 PHE A 18 6.615 4.971 -26.510 1.00 31.10 H new ATOM 0 HD2 PHE A 18 4.894 7.398 -23.462 1.00 45.32 H new ATOM 0 HE1 PHE A 18 8.850 5.376 -25.575 1.00 2.32 H new ATOM 0 HE2 PHE A 18 7.128 7.809 -22.526 1.00 22.42 H new ATOM 0 HZ PHE A 18 9.110 6.791 -23.576 1.00 43.50 H new ATOM 300 N THR A 19 1.786 5.982 -27.431 1.00 34.31 N ATOM 301 CA THR A 19 0.986 5.467 -28.535 1.00 54.52 C ATOM 302 C THR A 19 0.257 6.595 -29.257 1.00 75.35 C ATOM 303 O THR A 19 0.074 7.681 -28.709 1.00 33.40 O ATOM 304 CB THR A 19 -0.047 4.434 -28.047 1.00 63.53 C ATOM 305 OG1 THR A 19 -1.011 5.067 -27.198 1.00 63.45 O ATOM 306 CG2 THR A 19 0.635 3.302 -27.293 1.00 4.31 C ATOM 0 H THR A 19 1.391 5.808 -26.507 1.00 34.31 H new ATOM 0 HA THR A 19 1.675 4.981 -29.226 1.00 54.52 H new ATOM 0 HB THR A 19 -0.551 4.017 -28.919 1.00 63.53 H new ATOM 0 HG1 THR A 19 -0.612 5.235 -26.319 1.00 63.45 H new ATOM 0 HG21 THR A 19 -0.114 2.585 -26.958 1.00 4.31 H new ATOM 0 HG22 THR A 19 1.346 2.803 -27.951 1.00 4.31 H new ATOM 0 HG23 THR A 19 1.162 3.706 -26.429 1.00 4.31 H new