USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 249 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 Set 1.1: A 16 LYS NZ :NH3+ 173:sc= 0.181 (180deg=-0.0676) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.756 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.118 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0.844 (180deg=0.828) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 103:sc= 1.04 USER MOD Single : A 24 SER OG : rot 102:sc= 1.21 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -101:sc= 0.925 USER MOD Single : A 32 GLN : amide:sc= 0.278 X(o=0.28,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.875 15.774 -4.183 1.00 0.41 N ATOM 2 CA GLY A 1 1.417 16.237 -2.865 1.00 0.34 C ATOM 3 C GLY A 1 0.616 17.449 -2.374 1.00 0.33 C ATOM 4 O GLY A 1 -0.401 17.790 -2.943 1.00 0.37 O ATOM 0 H1 GLY A 1 0.578 14.780 -4.107 1.00 0.41 H new ATOM 0 H2 GLY A 1 0.058 16.360 -4.447 1.00 0.41 H new ATOM 0 H3 GLY A 1 1.613 15.860 -4.911 1.00 0.41 H new ATOM 0 HA2 GLY A 1 1.360 15.431 -2.134 1.00 0.34 H new ATOM 0 HA3 GLY A 1 2.470 16.501 -2.966 1.00 0.34 H new ATOM 10 N PHE A 2 1.070 18.106 -1.332 1.00 0.32 N ATOM 11 CA PHE A 2 0.348 19.295 -0.815 1.00 0.34 C ATOM 12 C PHE A 2 1.313 20.108 0.029 1.00 0.36 C ATOM 13 O PHE A 2 1.557 21.266 -0.245 1.00 0.42 O ATOM 14 CB PHE A 2 -0.799 18.762 0.059 1.00 0.32 C ATOM 15 CG PHE A 2 -1.739 19.890 0.443 1.00 0.37 C ATOM 16 CD1 PHE A 2 -1.492 21.210 0.027 1.00 0.43 C ATOM 17 CD2 PHE A 2 -2.861 19.607 1.224 1.00 0.45 C ATOM 18 CE1 PHE A 2 -2.371 22.236 0.395 1.00 0.49 C ATOM 19 CE2 PHE A 2 -3.741 20.634 1.590 1.00 0.53 C ATOM 20 CZ PHE A 2 -3.496 21.948 1.175 1.00 0.52 C ATOM 0 H PHE A 2 1.917 17.861 -0.819 1.00 0.32 H new ATOM 0 HA PHE A 2 -0.040 19.926 -1.615 1.00 0.34 H new ATOM 0 HB2 PHE A 2 -1.348 17.990 -0.481 1.00 0.32 H new ATOM 0 HB3 PHE A 2 -0.394 18.296 0.957 1.00 0.32 H new ATOM 0 HD1 PHE A 2 -0.624 21.433 -0.576 1.00 0.43 H new ATOM 0 HD2 PHE A 2 -3.051 18.594 1.547 1.00 0.45 H new ATOM 0 HE1 PHE A 2 -2.180 23.250 0.076 1.00 0.49 H new ATOM 0 HE2 PHE A 2 -4.609 20.412 2.193 1.00 0.53 H new ATOM 0 HZ PHE A 2 -4.175 22.739 1.457 1.00 0.52 H new ATOM 30 N PHE A 3 1.856 19.523 1.074 1.00 0.35 N ATOM 31 CA PHE A 3 2.771 20.303 1.920 1.00 0.39 C ATOM 32 C PHE A 3 3.892 19.456 2.538 1.00 0.39 C ATOM 33 O PHE A 3 5.006 19.921 2.673 1.00 0.45 O ATOM 34 CB PHE A 3 1.857 20.854 2.997 1.00 0.39 C ATOM 35 CG PHE A 3 1.086 19.751 3.657 1.00 0.35 C ATOM 36 CD1 PHE A 3 -0.109 19.325 3.091 1.00 0.35 C ATOM 37 CD2 PHE A 3 1.565 19.158 4.822 1.00 0.36 C ATOM 38 CE1 PHE A 3 -0.832 18.299 3.679 1.00 0.34 C ATOM 39 CE2 PHE A 3 0.844 18.127 5.415 1.00 0.34 C ATOM 40 CZ PHE A 3 -0.360 17.694 4.839 1.00 0.33 C ATOM 0 H PHE A 3 1.699 18.557 1.361 1.00 0.35 H new ATOM 0 HA PHE A 3 3.297 21.068 1.348 1.00 0.39 H new ATOM 0 HB2 PHE A 3 2.447 21.388 3.742 1.00 0.39 H new ATOM 0 HB3 PHE A 3 1.167 21.575 2.560 1.00 0.39 H new ATOM 0 HD1 PHE A 3 -0.476 19.795 2.190 1.00 0.35 H new ATOM 0 HD2 PHE A 3 2.491 19.497 5.263 1.00 0.36 H new ATOM 0 HE1 PHE A 3 -1.761 17.970 3.237 1.00 0.34 H new ATOM 0 HE2 PHE A 3 1.210 17.660 6.317 1.00 0.34 H new ATOM 0 HZ PHE A 3 -0.920 16.891 5.296 1.00 0.33 H new ATOM 50 N ALA A 4 3.609 18.244 2.954 1.00 0.35 N ATOM 51 CA ALA A 4 4.677 17.426 3.609 1.00 0.37 C ATOM 52 C ALA A 4 4.221 15.989 3.876 1.00 0.33 C ATOM 53 O ALA A 4 4.922 15.027 3.598 1.00 0.35 O ATOM 54 CB ALA A 4 4.879 18.144 4.939 1.00 0.41 C ATOM 0 H ALA A 4 2.699 17.792 2.870 1.00 0.35 H new ATOM 0 HA ALA A 4 5.571 17.346 2.990 1.00 0.37 H new ATOM 0 HB1 ALA A 4 5.648 17.631 5.516 1.00 0.41 H new ATOM 0 HB2 ALA A 4 5.189 19.172 4.754 1.00 0.41 H new ATOM 0 HB3 ALA A 4 3.944 18.143 5.499 1.00 0.41 H new ATOM 60 N LEU A 5 3.062 15.836 4.445 1.00 0.29 N ATOM 61 CA LEU A 5 2.563 14.483 4.760 1.00 0.28 C ATOM 62 C LEU A 5 1.299 14.173 3.969 1.00 0.25 C ATOM 63 O LEU A 5 0.797 13.077 4.049 1.00 0.26 O ATOM 64 CB LEU A 5 2.285 14.499 6.264 1.00 0.31 C ATOM 65 CG LEU A 5 0.941 15.170 6.525 1.00 0.30 C ATOM 66 CD1 LEU A 5 -0.134 14.099 6.693 1.00 0.34 C ATOM 67 CD2 LEU A 5 1.033 15.990 7.805 1.00 0.34 C ATOM 0 H LEU A 5 2.438 16.599 4.706 1.00 0.29 H new ATOM 0 HA LEU A 5 3.283 13.710 4.492 1.00 0.28 H new ATOM 0 HB2 LEU A 5 2.277 13.481 6.654 1.00 0.31 H new ATOM 0 HB3 LEU A 5 3.078 15.034 6.786 1.00 0.31 H new ATOM 0 HG LEU A 5 0.685 15.819 5.687 1.00 0.30 H new ATOM 0 HD11 LEU A 5 -1.096 14.576 6.880 1.00 0.34 H new ATOM 0 HD12 LEU A 5 -0.196 13.500 5.784 1.00 0.34 H new ATOM 0 HD13 LEU A 5 0.122 13.456 7.535 1.00 0.34 H new ATOM 0 HD21 LEU A 5 0.075 16.473 7.998 1.00 0.34 H new ATOM 0 HD22 LEU A 5 1.284 15.335 8.639 1.00 0.34 H new ATOM 0 HD23 LEU A 5 1.807 16.750 7.695 1.00 0.34 H new ATOM 79 N ILE A 6 0.775 15.112 3.203 1.00 0.24 N ATOM 80 CA ILE A 6 -0.461 14.798 2.410 1.00 0.24 C ATOM 81 C ILE A 6 -0.407 13.362 1.810 1.00 0.22 C ATOM 82 O ILE A 6 -1.405 12.665 1.860 1.00 0.24 O ATOM 83 CB ILE A 6 -0.564 15.880 1.320 1.00 0.26 C ATOM 84 CG1 ILE A 6 -1.565 15.440 0.233 1.00 0.29 C ATOM 85 CG2 ILE A 6 0.804 16.168 0.699 1.00 0.27 C ATOM 86 CD1 ILE A 6 -0.909 14.479 -0.769 1.00 0.30 C ATOM 0 H ILE A 6 1.141 16.058 3.096 1.00 0.24 H new ATOM 0 HA ILE A 6 -1.348 14.809 3.044 1.00 0.24 H new ATOM 0 HB ILE A 6 -0.923 16.799 1.783 1.00 0.26 H new ATOM 0 HG12 ILE A 6 -2.422 14.954 0.699 1.00 0.29 H new ATOM 0 HG13 ILE A 6 -1.943 16.316 -0.293 1.00 0.29 H new ATOM 0 HG21 ILE A 6 0.701 16.936 -0.068 1.00 0.27 H new ATOM 0 HG22 ILE A 6 1.489 16.517 1.472 1.00 0.27 H new ATOM 0 HG23 ILE A 6 1.198 15.257 0.249 1.00 0.27 H new ATOM 0 HD11 ILE A 6 -1.639 14.186 -1.523 1.00 0.30 H new ATOM 0 HD12 ILE A 6 -0.067 14.976 -1.252 1.00 0.30 H new ATOM 0 HD13 ILE A 6 -0.554 13.592 -0.244 1.00 0.30 H new ATOM 98 N PRO A 7 0.743 12.931 1.285 1.00 0.22 N ATOM 99 CA PRO A 7 0.834 11.550 0.730 1.00 0.24 C ATOM 100 C PRO A 7 0.777 10.492 1.851 1.00 0.24 C ATOM 101 O PRO A 7 0.548 9.327 1.591 1.00 0.26 O ATOM 102 CB PRO A 7 2.190 11.522 0.029 1.00 0.27 C ATOM 103 CG PRO A 7 2.995 12.570 0.720 1.00 0.27 C ATOM 104 CD PRO A 7 2.032 13.642 1.145 1.00 0.25 C ATOM 0 HA PRO A 7 0.006 11.318 0.060 1.00 0.24 H new ATOM 0 HB2 PRO A 7 2.659 10.542 0.114 1.00 0.27 H new ATOM 0 HB3 PRO A 7 2.090 11.737 -1.035 1.00 0.27 H new ATOM 0 HG2 PRO A 7 3.515 12.153 1.582 1.00 0.27 H new ATOM 0 HG3 PRO A 7 3.756 12.975 0.054 1.00 0.27 H new ATOM 0 HD2 PRO A 7 2.337 14.103 2.084 1.00 0.25 H new ATOM 0 HD3 PRO A 7 1.970 14.439 0.404 1.00 0.25 H new ATOM 112 N LYS A 8 0.964 10.880 3.096 1.00 0.23 N ATOM 113 CA LYS A 8 0.892 9.883 4.206 1.00 0.24 C ATOM 114 C LYS A 8 -0.463 10.000 4.904 1.00 0.22 C ATOM 115 O LYS A 8 -1.006 9.026 5.392 1.00 0.22 O ATOM 116 CB LYS A 8 2.024 10.245 5.163 1.00 0.27 C ATOM 117 CG LYS A 8 3.375 9.946 4.502 1.00 0.33 C ATOM 118 CD LYS A 8 4.036 11.258 4.061 1.00 0.34 C ATOM 119 CE LYS A 8 4.546 12.010 5.293 1.00 0.36 C ATOM 120 NZ LYS A 8 5.638 12.902 4.785 1.00 0.42 N ATOM 0 H LYS A 8 1.162 11.838 3.384 1.00 0.23 H new ATOM 0 HA LYS A 8 0.993 8.858 3.850 1.00 0.24 H new ATOM 0 HB2 LYS A 8 1.964 11.300 5.430 1.00 0.27 H new ATOM 0 HB3 LYS A 8 1.927 9.677 6.088 1.00 0.27 H new ATOM 0 HG2 LYS A 8 4.024 9.418 5.201 1.00 0.33 H new ATOM 0 HG3 LYS A 8 3.233 9.292 3.642 1.00 0.33 H new ATOM 0 HD2 LYS A 8 4.862 11.051 3.380 1.00 0.34 H new ATOM 0 HD3 LYS A 8 3.320 11.873 3.516 1.00 0.34 H new ATOM 0 HE2 LYS A 8 3.749 12.590 5.759 1.00 0.36 H new ATOM 0 HE3 LYS A 8 4.921 11.320 6.048 1.00 0.36 H new ATOM 0 HZ1 LYS A 8 6.081 13.399 5.584 1.00 0.42 H new ATOM 0 HZ2 LYS A 8 6.354 12.329 4.294 1.00 0.42 H new ATOM 0 HZ3 LYS A 8 5.238 13.598 4.124 1.00 0.42 H new ATOM 134 N ILE A 9 -1.032 11.182 4.924 1.00 0.21 N ATOM 135 CA ILE A 9 -2.373 11.357 5.555 1.00 0.21 C ATOM 136 C ILE A 9 -3.367 10.477 4.815 1.00 0.19 C ATOM 137 O ILE A 9 -4.306 9.962 5.392 1.00 0.20 O ATOM 138 CB ILE A 9 -2.713 12.850 5.415 1.00 0.25 C ATOM 139 CG1 ILE A 9 -3.427 13.336 6.682 1.00 0.29 C ATOM 140 CG2 ILE A 9 -3.616 13.096 4.199 1.00 0.25 C ATOM 141 CD1 ILE A 9 -4.551 12.363 7.053 1.00 0.31 C ATOM 0 H ILE A 9 -0.624 12.030 4.531 1.00 0.21 H new ATOM 0 HA ILE A 9 -2.398 11.069 6.606 1.00 0.21 H new ATOM 0 HB ILE A 9 -1.783 13.401 5.276 1.00 0.25 H new ATOM 0 HG12 ILE A 9 -2.715 13.414 7.504 1.00 0.29 H new ATOM 0 HG13 ILE A 9 -3.836 14.333 6.520 1.00 0.29 H new ATOM 0 HG21 ILE A 9 -3.842 14.160 4.123 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.105 12.768 3.294 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -4.544 12.536 4.315 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -5.054 12.714 7.954 1.00 0.31 H new ATOM 0 HD12 ILE A 9 -5.269 12.308 6.235 1.00 0.31 H new ATOM 0 HD13 ILE A 9 -4.131 11.374 7.235 1.00 0.31 H new ATOM 153 N ILE A 10 -3.139 10.250 3.545 1.00 0.18 N ATOM 154 CA ILE A 10 -4.052 9.356 2.814 1.00 0.18 C ATOM 155 C ILE A 10 -3.623 7.901 3.042 1.00 0.17 C ATOM 156 O ILE A 10 -4.034 7.017 2.332 1.00 0.18 O ATOM 157 CB ILE A 10 -3.976 9.737 1.328 1.00 0.21 C ATOM 158 CG1 ILE A 10 -2.536 9.595 0.807 1.00 0.23 C ATOM 159 CG2 ILE A 10 -4.443 11.188 1.151 1.00 0.26 C ATOM 160 CD1 ILE A 10 -2.417 10.239 -0.578 1.00 0.25 C ATOM 0 H ILE A 10 -2.371 10.643 3.001 1.00 0.18 H new ATOM 0 HA ILE A 10 -5.080 9.457 3.163 1.00 0.18 H new ATOM 0 HB ILE A 10 -4.621 9.067 0.760 1.00 0.21 H new ATOM 0 HG12 ILE A 10 -1.841 10.070 1.499 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -2.262 8.541 0.753 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -4.390 11.461 0.097 1.00 0.26 H new ATOM 0 HG22 ILE A 10 -5.471 11.284 1.500 1.00 0.26 H new ATOM 0 HG23 ILE A 10 -3.800 11.850 1.730 1.00 0.26 H new ATOM 0 HD11 ILE A 10 -1.395 10.135 -0.941 1.00 0.25 H new ATOM 0 HD12 ILE A 10 -3.100 9.744 -1.269 1.00 0.25 H new ATOM 0 HD13 ILE A 10 -2.672 11.297 -0.511 1.00 0.25 H new ATOM 172 N SER A 11 -2.820 7.633 4.051 1.00 0.18 N ATOM 173 CA SER A 11 -2.409 6.217 4.313 1.00 0.20 C ATOM 174 C SER A 11 -3.664 5.333 4.343 1.00 0.20 C ATOM 175 O SER A 11 -3.698 4.252 3.782 1.00 0.24 O ATOM 176 CB SER A 11 -1.711 6.232 5.675 1.00 0.22 C ATOM 177 OG SER A 11 -1.669 4.904 6.190 1.00 0.32 O ATOM 0 H SER A 11 -2.438 8.326 4.695 1.00 0.18 H new ATOM 0 HA SER A 11 -1.745 5.820 3.545 1.00 0.20 H new ATOM 0 HB2 SER A 11 -0.701 6.629 5.576 1.00 0.22 H new ATOM 0 HB3 SER A 11 -2.245 6.886 6.364 1.00 0.22 H new ATOM 0 HG SER A 11 -1.222 4.905 7.062 1.00 0.32 H new ATOM 183 N SER A 12 -4.711 5.813 4.959 1.00 0.20 N ATOM 184 CA SER A 12 -5.982 5.029 4.993 1.00 0.23 C ATOM 185 C SER A 12 -6.588 4.948 3.572 1.00 0.23 C ATOM 186 O SER A 12 -6.764 3.866 3.052 1.00 0.25 O ATOM 187 CB SER A 12 -6.895 5.784 5.965 1.00 0.25 C ATOM 188 OG SER A 12 -8.255 5.542 5.623 1.00 0.32 O ATOM 0 H SER A 12 -4.742 6.712 5.440 1.00 0.20 H new ATOM 0 HA SER A 12 -5.836 4.000 5.320 1.00 0.23 H new ATOM 0 HB2 SER A 12 -6.703 5.460 6.988 1.00 0.25 H new ATOM 0 HB3 SER A 12 -6.683 6.852 5.924 1.00 0.25 H new ATOM 0 HG SER A 12 -8.839 6.023 6.245 1.00 0.32 H new ATOM 194 N PRO A 13 -6.870 6.094 2.973 1.00 0.23 N ATOM 195 CA PRO A 13 -7.434 6.120 1.593 1.00 0.25 C ATOM 196 C PRO A 13 -6.341 5.980 0.508 1.00 0.25 C ATOM 197 O PRO A 13 -6.508 6.453 -0.600 1.00 0.31 O ATOM 198 CB PRO A 13 -8.084 7.498 1.507 1.00 0.27 C ATOM 199 CG PRO A 13 -7.346 8.353 2.491 1.00 0.25 C ATOM 200 CD PRO A 13 -6.714 7.445 3.518 1.00 0.23 C ATOM 0 HA PRO A 13 -8.121 5.292 1.418 1.00 0.25 H new ATOM 0 HB2 PRO A 13 -8.008 7.905 0.499 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.145 7.447 1.750 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.583 8.944 1.985 1.00 0.25 H new ATOM 0 HG3 PRO A 13 -8.027 9.055 2.971 1.00 0.25 H new ATOM 0 HD2 PRO A 13 -5.663 7.691 3.670 1.00 0.23 H new ATOM 0 HD3 PRO A 13 -7.206 7.540 4.486 1.00 0.23 H new ATOM 208 N LEU A 14 -5.227 5.350 0.802 1.00 0.22 N ATOM 209 CA LEU A 14 -4.143 5.219 -0.229 1.00 0.23 C ATOM 210 C LEU A 14 -3.202 4.052 0.098 1.00 0.22 C ATOM 211 O LEU A 14 -3.042 3.130 -0.681 1.00 0.26 O ATOM 212 CB LEU A 14 -3.385 6.549 -0.127 1.00 0.22 C ATOM 213 CG LEU A 14 -2.885 7.020 -1.491 1.00 0.29 C ATOM 214 CD1 LEU A 14 -1.745 6.121 -1.969 1.00 0.39 C ATOM 215 CD2 LEU A 14 -4.026 6.983 -2.511 1.00 0.41 C ATOM 0 H LEU A 14 -5.021 4.923 1.705 1.00 0.22 H new ATOM 0 HA LEU A 14 -4.540 5.020 -1.224 1.00 0.23 H new ATOM 0 HB2 LEU A 14 -4.038 7.308 0.303 1.00 0.22 H new ATOM 0 HB3 LEU A 14 -2.539 6.435 0.551 1.00 0.22 H new ATOM 0 HG LEU A 14 -2.522 8.043 -1.396 1.00 0.29 H new ATOM 0 HD11 LEU A 14 -1.395 6.464 -2.942 1.00 0.39 H new ATOM 0 HD12 LEU A 14 -0.924 6.162 -1.253 1.00 0.39 H new ATOM 0 HD13 LEU A 14 -2.102 5.095 -2.053 1.00 0.39 H new ATOM 0 HD21 LEU A 14 -3.659 7.321 -3.480 1.00 0.41 H new ATOM 0 HD22 LEU A 14 -4.401 5.964 -2.600 1.00 0.41 H new ATOM 0 HD23 LEU A 14 -4.832 7.638 -2.180 1.00 0.41 H new ATOM 227 N PHE A 15 -2.574 4.090 1.244 1.00 0.20 N ATOM 228 CA PHE A 15 -1.626 2.991 1.623 1.00 0.21 C ATOM 229 C PHE A 15 -2.350 1.655 1.722 1.00 0.22 C ATOM 230 O PHE A 15 -1.884 0.669 1.204 1.00 0.24 O ATOM 231 CB PHE A 15 -1.083 3.374 2.983 1.00 0.21 C ATOM 232 CG PHE A 15 0.359 3.805 2.858 1.00 0.32 C ATOM 233 CD1 PHE A 15 0.670 5.065 2.336 1.00 0.51 C ATOM 234 CD2 PHE A 15 1.385 2.943 3.262 1.00 0.53 C ATOM 235 CE1 PHE A 15 2.006 5.465 2.218 1.00 0.62 C ATOM 236 CE2 PHE A 15 2.723 3.342 3.145 1.00 0.64 C ATOM 237 CZ PHE A 15 3.033 4.603 2.623 1.00 0.61 C ATOM 0 H PHE A 15 -2.674 4.833 1.936 1.00 0.20 H new ATOM 0 HA PHE A 15 -0.840 2.877 0.877 1.00 0.21 H new ATOM 0 HB2 PHE A 15 -1.678 4.183 3.407 1.00 0.21 H new ATOM 0 HB3 PHE A 15 -1.161 2.529 3.667 1.00 0.21 H new ATOM 0 HD1 PHE A 15 -0.122 5.730 2.024 1.00 0.51 H new ATOM 0 HD2 PHE A 15 1.145 1.970 3.664 1.00 0.53 H new ATOM 0 HE1 PHE A 15 2.245 6.438 1.815 1.00 0.62 H new ATOM 0 HE2 PHE A 15 3.515 2.677 3.457 1.00 0.64 H new ATOM 0 HZ PHE A 15 4.064 4.911 2.532 1.00 0.61 H new ATOM 247 N LYS A 16 -3.487 1.610 2.375 1.00 0.21 N ATOM 248 CA LYS A 16 -4.239 0.314 2.484 1.00 0.22 C ATOM 249 C LYS A 16 -4.412 -0.322 1.095 1.00 0.23 C ATOM 250 O LYS A 16 -4.632 -1.509 0.967 1.00 0.25 O ATOM 251 CB LYS A 16 -5.593 0.682 3.103 1.00 0.24 C ATOM 252 CG LYS A 16 -6.684 0.800 2.023 1.00 0.25 C ATOM 253 CD LYS A 16 -6.338 1.946 1.068 1.00 0.24 C ATOM 254 CE LYS A 16 -7.612 2.630 0.574 1.00 0.27 C ATOM 255 NZ LYS A 16 -7.287 3.066 -0.821 1.00 0.28 N ATOM 0 H LYS A 16 -3.926 2.407 2.835 1.00 0.21 H new ATOM 0 HA LYS A 16 -3.712 -0.420 3.094 1.00 0.22 H new ATOM 0 HB2 LYS A 16 -5.880 -0.075 3.833 1.00 0.24 H new ATOM 0 HB3 LYS A 16 -5.506 1.626 3.641 1.00 0.24 H new ATOM 0 HG2 LYS A 16 -6.766 -0.136 1.470 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.653 0.981 2.488 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.702 2.671 1.575 1.00 0.24 H new ATOM 0 HD3 LYS A 16 -5.771 1.563 0.220 1.00 0.24 H new ATOM 0 HE2 LYS A 16 -8.461 1.946 0.588 1.00 0.27 H new ATOM 0 HE3 LYS A 16 -7.876 3.479 1.204 1.00 0.27 H new ATOM 0 HZ1 LYS A 16 -8.144 3.439 -1.277 1.00 0.28 H new ATOM 0 HZ2 LYS A 16 -6.559 3.808 -0.792 1.00 0.28 H new ATOM 0 HZ3 LYS A 16 -6.932 2.254 -1.365 1.00 0.28 H new ATOM 269 N THR A 17 -4.287 0.464 0.057 1.00 0.22 N ATOM 270 CA THR A 17 -4.409 -0.071 -1.317 1.00 0.24 C ATOM 271 C THR A 17 -3.047 -0.617 -1.687 1.00 0.24 C ATOM 272 O THR A 17 -2.917 -1.736 -2.142 1.00 0.26 O ATOM 273 CB THR A 17 -4.794 1.122 -2.188 1.00 0.25 C ATOM 274 OG1 THR A 17 -6.207 1.320 -2.117 1.00 0.27 O ATOM 275 CG2 THR A 17 -4.368 0.845 -3.624 1.00 0.29 C ATOM 0 H THR A 17 -4.103 1.466 0.112 1.00 0.22 H new ATOM 0 HA THR A 17 -5.149 -0.863 -1.432 1.00 0.24 H new ATOM 0 HB THR A 17 -4.294 2.024 -1.835 1.00 0.25 H new ATOM 0 HG1 THR A 17 -6.502 1.850 -2.886 1.00 0.27 H new ATOM 0 HG21 THR A 17 -4.639 1.692 -4.254 1.00 0.29 H new ATOM 0 HG22 THR A 17 -3.289 0.696 -3.661 1.00 0.29 H new ATOM 0 HG23 THR A 17 -4.871 -0.052 -3.986 1.00 0.29 H new ATOM 283 N LEU A 18 -2.017 0.139 -1.395 1.00 0.24 N ATOM 284 CA LEU A 18 -0.650 -0.373 -1.626 1.00 0.25 C ATOM 285 C LEU A 18 -0.483 -1.565 -0.687 1.00 0.25 C ATOM 286 O LEU A 18 0.207 -2.526 -0.977 1.00 0.26 O ATOM 287 CB LEU A 18 0.293 0.773 -1.228 1.00 0.27 C ATOM 288 CG LEU A 18 1.744 0.380 -1.538 1.00 0.31 C ATOM 289 CD1 LEU A 18 2.268 -0.546 -0.440 1.00 0.34 C ATOM 290 CD2 LEU A 18 1.809 -0.350 -2.885 1.00 0.37 C ATOM 0 H LEU A 18 -2.073 1.082 -1.009 1.00 0.24 H new ATOM 0 HA LEU A 18 -0.449 -0.683 -2.652 1.00 0.25 H new ATOM 0 HB2 LEU A 18 0.028 1.680 -1.771 1.00 0.27 H new ATOM 0 HB3 LEU A 18 0.185 0.994 -0.166 1.00 0.27 H new ATOM 0 HG LEU A 18 2.355 1.281 -1.584 1.00 0.31 H new ATOM 0 HD11 LEU A 18 3.298 -0.825 -0.660 1.00 0.34 H new ATOM 0 HD12 LEU A 18 2.229 -0.031 0.520 1.00 0.34 H new ATOM 0 HD13 LEU A 18 1.651 -1.443 -0.396 1.00 0.34 H new ATOM 0 HD21 LEU A 18 2.841 -0.626 -3.100 1.00 0.37 H new ATOM 0 HD22 LEU A 18 1.194 -1.249 -2.842 1.00 0.37 H new ATOM 0 HD23 LEU A 18 1.438 0.306 -3.673 1.00 0.37 H new ATOM 302 N LEU A 19 -1.172 -1.515 0.432 1.00 0.24 N ATOM 303 CA LEU A 19 -1.118 -2.641 1.393 1.00 0.24 C ATOM 304 C LEU A 19 -1.947 -3.779 0.824 1.00 0.25 C ATOM 305 O LEU A 19 -1.510 -4.906 0.789 1.00 0.26 O ATOM 306 CB LEU A 19 -1.724 -2.120 2.690 1.00 0.26 C ATOM 307 CG LEU A 19 -0.623 -1.879 3.731 1.00 0.31 C ATOM 308 CD1 LEU A 19 0.131 -3.183 4.003 1.00 0.40 C ATOM 309 CD2 LEU A 19 0.356 -0.824 3.213 1.00 0.34 C ATOM 0 H LEU A 19 -1.768 -0.736 0.712 1.00 0.24 H new ATOM 0 HA LEU A 19 -0.106 -3.005 1.571 1.00 0.24 H new ATOM 0 HB2 LEU A 19 -2.264 -1.193 2.500 1.00 0.26 H new ATOM 0 HB3 LEU A 19 -2.448 -2.838 3.076 1.00 0.26 H new ATOM 0 HG LEU A 19 -1.080 -1.527 4.656 1.00 0.31 H new ATOM 0 HD11 LEU A 19 0.911 -3.005 4.743 1.00 0.40 H new ATOM 0 HD12 LEU A 19 -0.564 -3.933 4.382 1.00 0.40 H new ATOM 0 HD13 LEU A 19 0.583 -3.542 3.078 1.00 0.40 H new ATOM 0 HD21 LEU A 19 1.136 -0.656 3.955 1.00 0.34 H new ATOM 0 HD22 LEU A 19 0.808 -1.172 2.284 1.00 0.34 H new ATOM 0 HD23 LEU A 19 -0.178 0.109 3.030 1.00 0.34 H new ATOM 321 N SER A 20 -3.123 -3.483 0.314 1.00 0.25 N ATOM 322 CA SER A 20 -3.929 -4.565 -0.321 1.00 0.27 C ATOM 323 C SER A 20 -3.091 -5.110 -1.477 1.00 0.27 C ATOM 324 O SER A 20 -3.083 -6.298 -1.766 1.00 0.28 O ATOM 325 CB SER A 20 -5.204 -3.894 -0.834 1.00 0.29 C ATOM 326 OG SER A 20 -5.954 -3.401 0.271 1.00 0.30 O ATOM 0 H SER A 20 -3.548 -2.556 0.312 1.00 0.25 H new ATOM 0 HA SER A 20 -4.187 -5.382 0.353 1.00 0.27 H new ATOM 0 HB2 SER A 20 -4.952 -3.077 -1.510 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.800 -4.607 -1.404 1.00 0.29 H new ATOM 0 HG SER A 20 -5.841 -2.430 0.336 1.00 0.30 H new ATOM 332 N ALA A 21 -2.336 -4.234 -2.106 1.00 0.26 N ATOM 333 CA ALA A 21 -1.446 -4.662 -3.205 1.00 0.27 C ATOM 334 C ALA A 21 -0.355 -5.556 -2.640 1.00 0.26 C ATOM 335 O ALA A 21 -0.079 -6.626 -3.143 1.00 0.28 O ATOM 336 CB ALA A 21 -0.850 -3.371 -3.756 1.00 0.28 C ATOM 0 H ALA A 21 -2.308 -3.237 -1.893 1.00 0.26 H new ATOM 0 HA ALA A 21 -1.966 -5.225 -3.980 1.00 0.27 H new ATOM 0 HB1 ALA A 21 -0.175 -3.604 -4.579 1.00 0.28 H new ATOM 0 HB2 ALA A 21 -1.651 -2.725 -4.116 1.00 0.28 H new ATOM 0 HB3 ALA A 21 -0.298 -2.860 -2.968 1.00 0.28 H new ATOM 342 N VAL A 22 0.241 -5.125 -1.570 1.00 0.25 N ATOM 343 CA VAL A 22 1.303 -5.935 -0.921 1.00 0.26 C ATOM 344 C VAL A 22 0.683 -7.185 -0.313 1.00 0.25 C ATOM 345 O VAL A 22 1.213 -8.271 -0.420 1.00 0.26 O ATOM 346 CB VAL A 22 1.852 -5.002 0.140 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.536 -5.533 1.544 1.00 0.31 C ATOM 348 CG2 VAL A 22 3.356 -4.892 -0.048 1.00 0.34 C ATOM 0 H VAL A 22 0.036 -4.237 -1.112 1.00 0.25 H new ATOM 0 HA VAL A 22 2.082 -6.283 -1.600 1.00 0.26 H new ATOM 0 HB VAL A 22 1.387 -4.021 0.039 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.939 -4.849 2.291 1.00 0.31 H new ATOM 0 HG12 VAL A 22 0.456 -5.612 1.669 1.00 0.31 H new ATOM 0 HG13 VAL A 22 1.988 -6.516 1.671 1.00 0.31 H new ATOM 0 HG21 VAL A 22 3.769 -4.224 0.708 1.00 0.34 H new ATOM 0 HG22 VAL A 22 3.808 -5.878 0.053 1.00 0.34 H new ATOM 0 HG23 VAL A 22 3.571 -4.495 -1.040 1.00 0.34 H new ATOM 358 N GLY A 23 -0.465 -7.037 0.289 1.00 0.25 N ATOM 359 CA GLY A 23 -1.167 -8.214 0.873 1.00 0.26 C ATOM 360 C GLY A 23 -1.373 -9.231 -0.247 1.00 0.24 C ATOM 361 O GLY A 23 -1.498 -10.402 -0.019 1.00 0.26 O ATOM 0 H GLY A 23 -0.949 -6.146 0.402 1.00 0.25 H new ATOM 0 HA2 GLY A 23 -0.579 -8.648 1.681 1.00 0.26 H new ATOM 0 HA3 GLY A 23 -2.124 -7.916 1.300 1.00 0.26 H new ATOM 365 N SER A 24 -1.360 -8.779 -1.466 1.00 0.24 N ATOM 366 CA SER A 24 -1.514 -9.713 -2.619 1.00 0.24 C ATOM 367 C SER A 24 -0.131 -10.013 -3.211 1.00 0.22 C ATOM 368 O SER A 24 0.111 -11.063 -3.761 1.00 0.20 O ATOM 369 CB SER A 24 -2.381 -8.958 -3.632 1.00 0.29 C ATOM 370 OG SER A 24 -3.568 -8.493 -2.992 1.00 0.32 O ATOM 0 H SER A 24 -1.249 -7.797 -1.718 1.00 0.24 H new ATOM 0 HA SER A 24 -1.966 -10.664 -2.337 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.825 -8.117 -4.046 1.00 0.29 H new ATOM 0 HB3 SER A 24 -2.637 -9.612 -4.466 1.00 0.29 H new ATOM 0 HG SER A 24 -3.477 -7.539 -2.787 1.00 0.32 H new ATOM 376 N ALA A 25 0.784 -9.097 -3.066 1.00 0.24 N ATOM 377 CA ALA A 25 2.168 -9.299 -3.599 1.00 0.27 C ATOM 378 C ALA A 25 3.017 -10.080 -2.592 1.00 0.26 C ATOM 379 O ALA A 25 4.024 -10.667 -2.939 1.00 0.30 O ATOM 380 CB ALA A 25 2.725 -7.888 -3.796 1.00 0.35 C ATOM 0 H ALA A 25 0.634 -8.204 -2.596 1.00 0.24 H new ATOM 0 HA ALA A 25 2.174 -9.872 -4.526 1.00 0.27 H new ATOM 0 HB1 ALA A 25 3.741 -7.949 -4.186 1.00 0.35 H new ATOM 0 HB2 ALA A 25 2.097 -7.344 -4.502 1.00 0.35 H new ATOM 0 HB3 ALA A 25 2.734 -7.364 -2.840 1.00 0.35 H new ATOM 386 N LEU A 26 2.615 -10.083 -1.354 1.00 0.27 N ATOM 387 CA LEU A 26 3.373 -10.814 -0.304 1.00 0.32 C ATOM 388 C LEU A 26 2.560 -12.021 0.176 1.00 0.31 C ATOM 389 O LEU A 26 3.092 -13.091 0.386 1.00 0.35 O ATOM 390 CB LEU A 26 3.539 -9.787 0.818 1.00 0.40 C ATOM 391 CG LEU A 26 4.874 -10.017 1.529 1.00 0.56 C ATOM 392 CD1 LEU A 26 5.915 -9.033 0.997 1.00 0.76 C ATOM 393 CD2 LEU A 26 4.695 -9.802 3.032 1.00 0.85 C ATOM 0 H LEU A 26 1.780 -9.602 -1.020 1.00 0.27 H new ATOM 0 HA LEU A 26 4.331 -11.200 -0.654 1.00 0.32 H new ATOM 0 HB2 LEU A 26 3.502 -8.777 0.409 1.00 0.40 H new ATOM 0 HB3 LEU A 26 2.717 -9.873 1.529 1.00 0.40 H new ATOM 0 HG LEU A 26 5.210 -11.037 1.343 1.00 0.56 H new ATOM 0 HD11 LEU A 26 6.865 -9.199 1.505 1.00 0.76 H new ATOM 0 HD12 LEU A 26 6.045 -9.185 -0.075 1.00 0.76 H new ATOM 0 HD13 LEU A 26 5.578 -8.013 1.181 1.00 0.76 H new ATOM 0 HD21 LEU A 26 5.646 -9.966 3.539 1.00 0.85 H new ATOM 0 HD22 LEU A 26 4.357 -8.782 3.216 1.00 0.85 H new ATOM 0 HD23 LEU A 26 3.954 -10.504 3.414 1.00 0.85 H new ATOM 405 N SER A 27 1.269 -11.857 0.336 1.00 0.30 N ATOM 406 CA SER A 27 0.422 -13.003 0.781 1.00 0.35 C ATOM 407 C SER A 27 0.077 -13.881 -0.423 1.00 0.31 C ATOM 408 O SER A 27 0.021 -15.090 -0.323 1.00 0.38 O ATOM 409 CB SER A 27 -0.832 -12.365 1.353 1.00 0.39 C ATOM 410 OG SER A 27 -1.297 -13.133 2.460 1.00 0.56 O ATOM 0 H SER A 27 0.769 -10.982 0.178 1.00 0.30 H new ATOM 0 HA SER A 27 0.922 -13.637 1.513 1.00 0.35 H new ATOM 0 HB2 SER A 27 -0.621 -11.344 1.669 1.00 0.39 H new ATOM 0 HB3 SER A 27 -1.605 -12.308 0.587 1.00 0.39 H new ATOM 0 HG SER A 27 -2.105 -12.719 2.829 1.00 0.56 H new ATOM 416 N SER A 28 -0.126 -13.279 -1.573 1.00 0.25 N ATOM 417 CA SER A 28 -0.431 -14.083 -2.792 1.00 0.26 C ATOM 418 C SER A 28 0.886 -14.330 -3.527 1.00 0.22 C ATOM 419 O SER A 28 1.324 -15.455 -3.678 1.00 0.27 O ATOM 420 CB SER A 28 -1.399 -13.224 -3.613 1.00 0.28 C ATOM 421 OG SER A 28 -2.417 -14.054 -4.171 1.00 0.40 O ATOM 0 H SER A 28 -0.093 -12.270 -1.716 1.00 0.25 H new ATOM 0 HA SER A 28 -0.881 -15.054 -2.585 1.00 0.26 H new ATOM 0 HB2 SER A 28 -1.846 -12.457 -2.981 1.00 0.28 H new ATOM 0 HB3 SER A 28 -0.860 -12.708 -4.407 1.00 0.28 H new ATOM 0 HG SER A 28 -3.037 -13.504 -4.694 1.00 0.40 H new ATOM 427 N SER A 29 1.556 -13.280 -3.927 1.00 0.19 N ATOM 428 CA SER A 29 2.885 -13.453 -4.583 1.00 0.21 C ATOM 429 C SER A 29 3.928 -13.675 -3.474 1.00 0.23 C ATOM 430 O SER A 29 3.625 -13.541 -2.303 1.00 0.30 O ATOM 431 CB SER A 29 3.142 -12.155 -5.362 1.00 0.26 C ATOM 432 OG SER A 29 4.458 -11.678 -5.095 1.00 0.31 O ATOM 0 H SER A 29 1.241 -12.315 -3.828 1.00 0.19 H new ATOM 0 HA SER A 29 2.932 -14.304 -5.263 1.00 0.21 H new ATOM 0 HB2 SER A 29 3.021 -12.333 -6.431 1.00 0.26 H new ATOM 0 HB3 SER A 29 2.408 -11.400 -5.079 1.00 0.26 H new ATOM 0 HG SER A 29 4.415 -10.948 -4.442 1.00 0.31 H new ATOM 438 N GLY A 30 5.135 -14.029 -3.812 1.00 0.27 N ATOM 439 CA GLY A 30 6.166 -14.276 -2.753 1.00 0.33 C ATOM 440 C GLY A 30 5.867 -15.619 -2.078 1.00 0.36 C ATOM 441 O GLY A 30 6.659 -16.541 -2.138 1.00 0.43 O ATOM 0 H GLY A 30 5.457 -14.159 -4.771 1.00 0.27 H new ATOM 0 HA2 GLY A 30 7.163 -14.288 -3.193 1.00 0.33 H new ATOM 0 HA3 GLY A 30 6.152 -13.472 -2.017 1.00 0.33 H new ATOM 445 N GLY A 31 4.716 -15.741 -1.455 1.00 0.36 N ATOM 446 CA GLY A 31 4.345 -17.032 -0.796 1.00 0.45 C ATOM 447 C GLY A 31 3.939 -18.040 -1.874 1.00 0.39 C ATOM 448 O GLY A 31 4.352 -19.181 -1.850 1.00 0.47 O ATOM 0 H GLY A 31 4.019 -15.001 -1.376 1.00 0.36 H new ATOM 0 HA2 GLY A 31 5.186 -17.416 -0.219 1.00 0.45 H new ATOM 0 HA3 GLY A 31 3.523 -16.876 -0.097 1.00 0.45 H new ATOM 452 N GLN A 32 3.140 -17.611 -2.829 1.00 0.33 N ATOM 453 CA GLN A 32 2.695 -18.518 -3.941 1.00 0.40 C ATOM 454 C GLN A 32 1.922 -19.729 -3.385 1.00 0.52 C ATOM 455 O GLN A 32 2.248 -20.869 -3.664 1.00 0.62 O ATOM 456 CB GLN A 32 3.985 -18.966 -4.647 1.00 0.46 C ATOM 457 CG GLN A 32 4.734 -17.742 -5.196 1.00 0.39 C ATOM 458 CD GLN A 32 6.218 -18.076 -5.358 1.00 0.48 C ATOM 459 OE1 GLN A 32 6.712 -18.176 -6.460 1.00 0.51 O ATOM 460 NE2 GLN A 32 6.958 -18.245 -4.301 1.00 0.71 N ATOM 0 H GLN A 32 2.774 -16.661 -2.885 1.00 0.33 H new ATOM 0 HA GLN A 32 2.017 -18.011 -4.628 1.00 0.40 H new ATOM 0 HB2 GLN A 32 4.622 -19.510 -3.949 1.00 0.46 H new ATOM 0 HB3 GLN A 32 3.746 -19.651 -5.460 1.00 0.46 H new ATOM 0 HG2 GLN A 32 4.311 -17.445 -6.156 1.00 0.39 H new ATOM 0 HG3 GLN A 32 4.613 -16.896 -4.519 1.00 0.39 H new ATOM 0 HE21 GLN A 32 6.546 -18.162 -3.372 1.00 0.71 H new ATOM 0 HE22 GLN A 32 7.950 -18.461 -4.402 1.00 0.71 H new ATOM 469 N GLU A 33 0.897 -19.483 -2.609 1.00 0.56 N ATOM 470 CA GLU A 33 0.091 -20.605 -2.035 1.00 0.69 C ATOM 471 C GLU A 33 -1.332 -20.593 -2.616 1.00 0.77 C ATOM 472 O GLU A 33 -1.820 -21.661 -2.954 1.00 0.87 O ATOM 473 CB GLU A 33 0.062 -20.338 -0.526 1.00 0.71 C ATOM 474 CG GLU A 33 1.464 -20.542 0.067 1.00 0.68 C ATOM 475 CD GLU A 33 1.728 -19.494 1.148 1.00 0.63 C ATOM 476 OE1 GLU A 33 2.015 -18.364 0.792 1.00 0.59 O ATOM 477 OE2 GLU A 33 1.646 -19.841 2.315 1.00 0.77 O ATOM 478 OXT GLU A 33 -1.909 -19.519 -2.716 1.00 0.80 O ATOM 0 H GLU A 33 0.582 -18.549 -2.347 1.00 0.56 H new ATOM 0 HA GLU A 33 0.516 -21.581 -2.268 1.00 0.69 H new ATOM 0 HB2 GLU A 33 -0.279 -19.321 -0.334 1.00 0.71 H new ATOM 0 HB3 GLU A 33 -0.648 -21.009 -0.043 1.00 0.71 H new ATOM 0 HG2 GLU A 33 1.547 -21.543 0.490 1.00 0.68 H new ATOM 0 HG3 GLU A 33 2.216 -20.464 -0.719 1.00 0.68 H new TER 485 GLU A 33