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 28 SER OG : rot 54:sc= 0.756 USER MOD Set 1.2: A 32 GLN : amide:sc= 2.15 K(o=2.9,f=-2.8!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 175:sc= 0.442 (180deg=-0.0156) USER MOD Set 2.2: A 17 THR OG1 : rot -160:sc= 0.844 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.131 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.728 (180deg=0.701) 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 100:sc= 1.03 USER MOD Single : A 24 SER OG : rot -84:sc= 0.987 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -154:sc= 0.987 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.587 16.022 -4.241 1.00 0.53 N ATOM 2 CA GLY A 1 1.084 16.482 -2.903 1.00 0.44 C ATOM 3 C GLY A 1 0.238 17.664 -2.418 1.00 0.41 C ATOM 4 O GLY A 1 -0.770 17.987 -3.012 1.00 0.45 O ATOM 0 H1 GLY A 1 0.332 15.015 -4.189 1.00 0.53 H new ATOM 0 H2 GLY A 1 -0.250 16.578 -4.510 1.00 0.53 H new ATOM 0 H3 GLY A 1 1.334 16.154 -4.953 1.00 0.53 H new ATOM 0 HA2 GLY A 1 1.031 15.665 -2.184 1.00 0.44 H new ATOM 0 HA3 GLY A 1 2.131 16.776 -2.974 1.00 0.44 H new ATOM 10 N PHE A 2 0.643 18.318 -1.355 1.00 0.38 N ATOM 11 CA PHE A 2 -0.125 19.480 -0.845 1.00 0.40 C ATOM 12 C PHE A 2 0.808 20.338 -0.010 1.00 0.42 C ATOM 13 O PHE A 2 1.007 21.502 -0.294 1.00 0.48 O ATOM 14 CB PHE A 2 -1.250 18.911 0.033 1.00 0.38 C ATOM 15 CG PHE A 2 -2.238 20.005 0.398 1.00 0.43 C ATOM 16 CD1 PHE A 2 -2.041 21.328 -0.033 1.00 0.51 C ATOM 17 CD2 PHE A 2 -3.353 19.685 1.175 1.00 0.46 C ATOM 18 CE1 PHE A 2 -2.964 22.322 0.315 1.00 0.58 C ATOM 19 CE2 PHE A 2 -4.276 20.680 1.522 1.00 0.54 C ATOM 20 CZ PHE A 2 -4.081 21.998 1.092 1.00 0.58 C ATOM 0 H PHE A 2 1.481 18.088 -0.820 1.00 0.38 H new ATOM 0 HA PHE A 2 -0.539 20.088 -1.649 1.00 0.40 H new ATOM 0 HB2 PHE A 2 -1.764 18.109 -0.497 1.00 0.38 H new ATOM 0 HB3 PHE A 2 -0.829 18.475 0.939 1.00 0.38 H new ATOM 0 HD1 PHE A 2 -1.178 21.578 -0.632 1.00 0.51 H new ATOM 0 HD2 PHE A 2 -3.504 18.669 1.509 1.00 0.46 H new ATOM 0 HE1 PHE A 2 -2.813 23.339 -0.017 1.00 0.58 H new ATOM 0 HE2 PHE A 2 -5.139 20.430 2.122 1.00 0.54 H new ATOM 0 HZ PHE A 2 -4.793 22.764 1.360 1.00 0.58 H new ATOM 30 N PHE A 3 1.370 19.784 1.041 1.00 0.39 N ATOM 31 CA PHE A 3 2.253 20.606 1.880 1.00 0.43 C ATOM 32 C PHE A 3 3.396 19.807 2.520 1.00 0.42 C ATOM 33 O PHE A 3 4.497 20.306 2.647 1.00 0.48 O ATOM 34 CB PHE A 3 1.312 21.145 2.940 1.00 0.44 C ATOM 35 CG PHE A 3 0.582 20.031 3.624 1.00 0.39 C ATOM 36 CD1 PHE A 3 -0.572 19.521 3.043 1.00 0.38 C ATOM 37 CD2 PHE A 3 1.058 19.509 4.823 1.00 0.38 C ATOM 38 CE1 PHE A 3 -1.259 18.483 3.650 1.00 0.35 C ATOM 39 CE2 PHE A 3 0.374 18.465 5.438 1.00 0.35 C ATOM 40 CZ PHE A 3 -0.790 17.949 4.846 1.00 0.33 C ATOM 0 H PHE A 3 1.249 18.815 1.337 1.00 0.39 H new ATOM 0 HA PHE A 3 2.760 21.377 1.300 1.00 0.43 H new ATOM 0 HB2 PHE A 3 1.876 21.720 3.674 1.00 0.44 H new ATOM 0 HB3 PHE A 3 0.596 21.828 2.483 1.00 0.44 H new ATOM 0 HD1 PHE A 3 -0.935 19.936 2.114 1.00 0.38 H new ATOM 0 HD2 PHE A 3 1.953 19.912 5.273 1.00 0.38 H new ATOM 0 HE1 PHE A 3 -2.156 18.089 3.196 1.00 0.35 H new ATOM 0 HE2 PHE A 3 0.737 18.053 6.368 1.00 0.35 H new ATOM 0 HZ PHE A 3 -1.322 17.137 5.320 1.00 0.33 H new ATOM 50 N ALA A 4 3.150 18.594 2.963 1.00 0.37 N ATOM 51 CA ALA A 4 4.242 17.826 3.637 1.00 0.39 C ATOM 52 C ALA A 4 3.839 16.376 3.921 1.00 0.34 C ATOM 53 O ALA A 4 4.579 15.438 3.659 1.00 0.37 O ATOM 54 CB ALA A 4 4.412 18.570 4.957 1.00 0.42 C ATOM 0 H ALA A 4 2.255 18.111 2.888 1.00 0.37 H new ATOM 0 HA ALA A 4 5.142 17.770 3.024 1.00 0.39 H new ATOM 0 HB1 ALA A 4 5.196 18.093 5.545 1.00 0.42 H new ATOM 0 HB2 ALA A 4 4.687 19.606 4.758 1.00 0.42 H new ATOM 0 HB3 ALA A 4 3.475 18.544 5.513 1.00 0.42 H new ATOM 60 N LEU A 5 2.682 16.183 4.481 1.00 0.31 N ATOM 61 CA LEU A 5 2.235 14.812 4.808 1.00 0.29 C ATOM 62 C LEU A 5 0.988 14.448 4.016 1.00 0.25 C ATOM 63 O LEU A 5 0.522 13.335 4.111 1.00 0.25 O ATOM 64 CB LEU A 5 1.947 14.827 6.309 1.00 0.31 C ATOM 65 CG LEU A 5 0.630 15.550 6.561 1.00 0.29 C ATOM 66 CD1 LEU A 5 -0.521 14.546 6.513 1.00 0.30 C ATOM 67 CD2 LEU A 5 0.673 16.202 7.937 1.00 0.35 C ATOM 0 H LEU A 5 2.025 16.923 4.727 1.00 0.31 H new ATOM 0 HA LEU A 5 2.988 14.067 4.551 1.00 0.29 H new ATOM 0 HB2 LEU A 5 1.895 13.808 6.691 1.00 0.31 H new ATOM 0 HB3 LEU A 5 2.757 15.326 6.842 1.00 0.31 H new ATOM 0 HG LEU A 5 0.479 16.312 5.796 1.00 0.29 H new ATOM 0 HD11 LEU A 5 -1.463 15.064 6.693 1.00 0.30 H new ATOM 0 HD12 LEU A 5 -0.550 14.072 5.532 1.00 0.30 H new ATOM 0 HD13 LEU A 5 -0.372 13.785 7.279 1.00 0.30 H new ATOM 0 HD21 LEU A 5 -0.267 16.721 8.123 1.00 0.35 H new ATOM 0 HD22 LEU A 5 0.821 15.436 8.698 1.00 0.35 H new ATOM 0 HD23 LEU A 5 1.496 16.916 7.976 1.00 0.35 H new ATOM 79 N ILE A 6 0.437 15.356 3.232 1.00 0.25 N ATOM 80 CA ILE A 6 -0.783 14.987 2.439 1.00 0.24 C ATOM 81 C ILE A 6 -0.672 13.547 1.855 1.00 0.24 C ATOM 82 O ILE A 6 -1.642 12.814 1.908 1.00 0.24 O ATOM 83 CB ILE A 6 -0.925 16.052 1.336 1.00 0.28 C ATOM 84 CG1 ILE A 6 -1.906 15.561 0.254 1.00 0.31 C ATOM 85 CG2 ILE A 6 0.433 16.385 0.713 1.00 0.31 C ATOM 86 CD1 ILE A 6 -1.207 14.625 -0.742 1.00 0.35 C ATOM 0 H ILE A 6 0.771 16.312 3.110 1.00 0.25 H new ATOM 0 HA ILE A 6 -1.671 14.972 3.071 1.00 0.24 H new ATOM 0 HB ILE A 6 -1.319 16.963 1.787 1.00 0.28 H new ATOM 0 HG12 ILE A 6 -2.740 15.040 0.724 1.00 0.31 H new ATOM 0 HG13 ILE A 6 -2.324 16.416 -0.277 1.00 0.31 H new ATOM 0 HG21 ILE A 6 0.302 17.140 -0.063 1.00 0.31 H new ATOM 0 HG22 ILE A 6 1.102 16.768 1.483 1.00 0.31 H new ATOM 0 HG23 ILE A 6 0.863 15.484 0.274 1.00 0.31 H new ATOM 0 HD11 ILE A 6 -1.923 14.294 -1.494 1.00 0.35 H new ATOM 0 HD12 ILE A 6 -0.389 15.157 -1.229 1.00 0.35 H new ATOM 0 HD13 ILE A 6 -0.812 13.759 -0.211 1.00 0.35 H new ATOM 98 N PRO A 7 0.496 13.156 1.339 1.00 0.26 N ATOM 99 CA PRO A 7 0.644 11.774 0.798 1.00 0.28 C ATOM 100 C PRO A 7 0.613 10.723 1.928 1.00 0.27 C ATOM 101 O PRO A 7 0.427 9.549 1.675 1.00 0.30 O ATOM 102 CB PRO A 7 2.007 11.791 0.110 1.00 0.33 C ATOM 103 CG PRO A 7 2.764 12.876 0.796 1.00 0.34 C ATOM 104 CD PRO A 7 1.755 13.916 1.197 1.00 0.29 C ATOM 0 HA PRO A 7 -0.167 11.505 0.122 1.00 0.28 H new ATOM 0 HB2 PRO A 7 2.513 10.831 0.210 1.00 0.33 H new ATOM 0 HB3 PRO A 7 1.909 11.990 -0.957 1.00 0.33 H new ATOM 0 HG2 PRO A 7 3.290 12.489 1.669 1.00 0.34 H new ATOM 0 HG3 PRO A 7 3.517 13.302 0.133 1.00 0.34 H new ATOM 0 HD2 PRO A 7 2.034 14.404 2.131 1.00 0.29 H new ATOM 0 HD3 PRO A 7 1.666 14.698 0.443 1.00 0.29 H new ATOM 112 N LYS A 8 0.774 11.127 3.171 1.00 0.25 N ATOM 113 CA LYS A 8 0.726 10.133 4.287 1.00 0.27 C ATOM 114 C LYS A 8 -0.645 10.196 4.963 1.00 0.22 C ATOM 115 O LYS A 8 -1.154 9.202 5.443 1.00 0.23 O ATOM 116 CB LYS A 8 1.824 10.550 5.262 1.00 0.31 C ATOM 117 CG LYS A 8 3.198 10.279 4.636 1.00 0.39 C ATOM 118 CD LYS A 8 3.820 11.596 4.163 1.00 0.40 C ATOM 119 CE LYS A 8 4.293 12.402 5.376 1.00 0.41 C ATOM 120 NZ LYS A 8 5.360 13.315 4.853 1.00 0.46 N ATOM 0 H LYS A 8 0.935 12.093 3.455 1.00 0.25 H new ATOM 0 HA LYS A 8 0.877 9.111 3.938 1.00 0.27 H new ATOM 0 HB2 LYS A 8 1.726 11.608 5.505 1.00 0.31 H new ATOM 0 HB3 LYS A 8 1.724 9.998 6.196 1.00 0.31 H new ATOM 0 HG2 LYS A 8 3.851 9.798 5.364 1.00 0.39 H new ATOM 0 HG3 LYS A 8 3.096 9.592 3.796 1.00 0.39 H new ATOM 0 HD2 LYS A 8 4.659 11.396 3.497 1.00 0.40 H new ATOM 0 HD3 LYS A 8 3.090 12.171 3.593 1.00 0.40 H new ATOM 0 HE2 LYS A 8 3.472 12.968 5.816 1.00 0.41 H new ATOM 0 HE3 LYS A 8 4.683 11.747 6.155 1.00 0.41 H new ATOM 0 HZ1 LYS A 8 5.823 13.799 5.648 1.00 0.46 H new ATOM 0 HZ2 LYS A 8 6.065 12.760 4.328 1.00 0.46 H new ATOM 0 HZ3 LYS A 8 4.933 14.021 4.219 1.00 0.46 H new ATOM 134 N ILE A 9 -1.262 11.354 4.970 1.00 0.20 N ATOM 135 CA ILE A 9 -2.617 11.477 5.579 1.00 0.19 C ATOM 136 C ILE A 9 -3.566 10.559 4.826 1.00 0.17 C ATOM 137 O ILE A 9 -4.492 10.009 5.390 1.00 0.20 O ATOM 138 CB ILE A 9 -3.007 12.956 5.431 1.00 0.22 C ATOM 139 CG1 ILE A 9 -3.736 13.425 6.697 1.00 0.27 C ATOM 140 CG2 ILE A 9 -3.917 13.170 4.215 1.00 0.25 C ATOM 141 CD1 ILE A 9 -4.831 12.422 7.069 1.00 0.31 C ATOM 0 H ILE A 9 -0.883 12.217 4.580 1.00 0.20 H new ATOM 0 HA ILE A 9 -2.649 11.187 6.629 1.00 0.19 H new ATOM 0 HB ILE A 9 -2.095 13.535 5.287 1.00 0.22 H new ATOM 0 HG12 ILE A 9 -3.028 13.525 7.519 1.00 0.27 H new ATOM 0 HG13 ILE A 9 -4.173 14.410 6.532 1.00 0.27 H new ATOM 0 HG21 ILE A 9 -4.176 14.226 4.136 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.396 12.856 3.311 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -4.826 12.581 4.333 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -5.345 12.761 7.969 1.00 0.31 H new ATOM 0 HD12 ILE A 9 -5.546 12.344 6.250 1.00 0.31 H new ATOM 0 HD13 ILE A 9 -4.383 11.446 7.253 1.00 0.31 H new ATOM 153 N ILE A 10 -3.311 10.337 3.560 1.00 0.17 N ATOM 154 CA ILE A 10 -4.178 9.404 2.819 1.00 0.18 C ATOM 155 C ILE A 10 -3.691 7.970 3.063 1.00 0.18 C ATOM 156 O ILE A 10 -4.040 7.068 2.344 1.00 0.20 O ATOM 157 CB ILE A 10 -4.099 9.779 1.330 1.00 0.20 C ATOM 158 CG1 ILE A 10 -2.639 9.742 0.841 1.00 0.23 C ATOM 159 CG2 ILE A 10 -4.675 11.186 1.130 1.00 0.25 C ATOM 160 CD1 ILE A 10 -2.546 10.328 -0.571 1.00 0.27 C ATOM 0 H ILE A 10 -2.551 10.759 3.026 1.00 0.17 H new ATOM 0 HA ILE A 10 -5.214 9.467 3.151 1.00 0.18 H new ATOM 0 HB ILE A 10 -4.677 9.058 0.752 1.00 0.20 H new ATOM 0 HG12 ILE A 10 -2.004 10.309 1.522 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -2.272 8.716 0.843 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -4.620 11.455 0.075 1.00 0.25 H new ATOM 0 HG22 ILE A 10 -5.715 11.203 1.455 1.00 0.25 H new ATOM 0 HG23 ILE A 10 -4.099 11.902 1.717 1.00 0.25 H new ATOM 0 HD11 ILE A 10 -1.510 10.298 -0.910 1.00 0.27 H new ATOM 0 HD12 ILE A 10 -3.167 9.743 -1.249 1.00 0.27 H new ATOM 0 HD13 ILE A 10 -2.895 11.361 -0.560 1.00 0.27 H new ATOM 172 N SER A 11 -2.906 7.740 4.096 1.00 0.19 N ATOM 173 CA SER A 11 -2.435 6.347 4.373 1.00 0.21 C ATOM 174 C SER A 11 -3.646 5.404 4.381 1.00 0.22 C ATOM 175 O SER A 11 -3.618 4.321 3.824 1.00 0.26 O ATOM 176 CB SER A 11 -1.769 6.401 5.750 1.00 0.25 C ATOM 177 OG SER A 11 -1.700 5.083 6.287 1.00 0.43 O ATOM 0 H SER A 11 -2.577 8.450 4.750 1.00 0.19 H new ATOM 0 HA SER A 11 -1.737 5.979 3.621 1.00 0.21 H new ATOM 0 HB2 SER A 11 -0.769 6.826 5.667 1.00 0.25 H new ATOM 0 HB3 SER A 11 -2.337 7.050 6.417 1.00 0.25 H new ATOM 0 HG SER A 11 -1.273 5.111 7.169 1.00 0.43 H new ATOM 183 N SER A 12 -4.725 5.835 4.977 1.00 0.23 N ATOM 184 CA SER A 12 -5.959 4.992 4.992 1.00 0.26 C ATOM 185 C SER A 12 -6.545 4.888 3.564 1.00 0.26 C ATOM 186 O SER A 12 -6.670 3.798 3.042 1.00 0.29 O ATOM 187 CB SER A 12 -6.918 5.699 5.953 1.00 0.29 C ATOM 188 OG SER A 12 -8.261 5.420 5.576 1.00 0.38 O ATOM 0 H SER A 12 -4.807 6.733 5.454 1.00 0.23 H new ATOM 0 HA SER A 12 -5.767 3.970 5.318 1.00 0.26 H new ATOM 0 HB2 SER A 12 -6.739 5.363 6.974 1.00 0.29 H new ATOM 0 HB3 SER A 12 -6.740 6.774 5.935 1.00 0.29 H new ATOM 0 HG SER A 12 -8.874 5.872 6.193 1.00 0.38 H new ATOM 194 N PRO A 13 -6.868 6.022 2.963 1.00 0.24 N ATOM 195 CA PRO A 13 -7.423 6.027 1.577 1.00 0.26 C ATOM 196 C PRO A 13 -6.317 5.943 0.498 1.00 0.25 C ATOM 197 O PRO A 13 -6.506 6.402 -0.613 1.00 0.31 O ATOM 198 CB PRO A 13 -8.136 7.374 1.494 1.00 0.27 C ATOM 199 CG PRO A 13 -7.447 8.258 2.487 1.00 0.26 C ATOM 200 CD PRO A 13 -6.771 7.379 3.510 1.00 0.24 C ATOM 0 HA PRO A 13 -8.068 5.168 1.393 1.00 0.26 H new ATOM 0 HB2 PRO A 13 -8.072 7.790 0.489 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.195 7.272 1.729 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.715 8.893 1.988 1.00 0.26 H new ATOM 0 HG3 PRO A 13 -8.166 8.920 2.970 1.00 0.26 H new ATOM 0 HD2 PRO A 13 -5.732 7.672 3.658 1.00 0.24 H new ATOM 0 HD3 PRO A 13 -7.264 7.450 4.480 1.00 0.24 H new ATOM 208 N LEU A 14 -5.173 5.377 0.801 1.00 0.23 N ATOM 209 CA LEU A 14 -4.075 5.302 -0.221 1.00 0.23 C ATOM 210 C LEU A 14 -3.073 4.191 0.123 1.00 0.23 C ATOM 211 O LEU A 14 -2.876 3.256 -0.633 1.00 0.27 O ATOM 212 CB LEU A 14 -3.393 6.670 -0.118 1.00 0.22 C ATOM 213 CG LEU A 14 -2.884 7.145 -1.475 1.00 0.30 C ATOM 214 CD1 LEU A 14 -1.781 6.211 -1.976 1.00 0.42 C ATOM 215 CD2 LEU A 14 -4.034 7.163 -2.485 1.00 0.43 C ATOM 0 H LEU A 14 -4.950 4.965 1.707 1.00 0.23 H new ATOM 0 HA LEU A 14 -4.452 5.077 -1.219 1.00 0.23 H new ATOM 0 HB2 LEU A 14 -4.097 7.399 0.283 1.00 0.22 H new ATOM 0 HB3 LEU A 14 -2.561 6.611 0.583 1.00 0.22 H new ATOM 0 HG LEU A 14 -2.481 8.152 -1.367 1.00 0.30 H new ATOM 0 HD11 LEU A 14 -1.423 6.558 -2.946 1.00 0.42 H new ATOM 0 HD12 LEU A 14 -0.955 6.208 -1.264 1.00 0.42 H new ATOM 0 HD13 LEU A 14 -2.177 5.200 -2.076 1.00 0.42 H new ATOM 0 HD21 LEU A 14 -3.664 7.503 -3.452 1.00 0.43 H new ATOM 0 HD22 LEU A 14 -4.445 6.158 -2.587 1.00 0.43 H new ATOM 0 HD23 LEU A 14 -4.814 7.840 -2.136 1.00 0.43 H new ATOM 227 N PHE A 15 -2.433 4.297 1.258 1.00 0.22 N ATOM 228 CA PHE A 15 -1.423 3.262 1.659 1.00 0.23 C ATOM 229 C PHE A 15 -2.066 1.885 1.766 1.00 0.23 C ATOM 230 O PHE A 15 -1.545 0.925 1.250 1.00 0.26 O ATOM 231 CB PHE A 15 -0.923 3.697 3.019 1.00 0.23 C ATOM 232 CG PHE A 15 0.430 4.357 2.886 1.00 0.34 C ATOM 233 CD1 PHE A 15 0.548 5.591 2.234 1.00 0.57 C ATOM 234 CD2 PHE A 15 1.566 3.736 3.416 1.00 0.61 C ATOM 235 CE1 PHE A 15 1.800 6.202 2.111 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.821 4.347 3.293 1.00 0.73 C ATOM 237 CZ PHE A 15 2.939 5.580 2.641 1.00 0.63 C ATOM 0 H PHE A 15 -2.563 5.055 1.928 1.00 0.22 H new ATOM 0 HA PHE A 15 -0.622 3.185 0.924 1.00 0.23 H new ATOM 0 HB2 PHE A 15 -1.632 4.390 3.471 1.00 0.23 H new ATOM 0 HB3 PHE A 15 -0.853 2.835 3.682 1.00 0.23 H new ATOM 0 HD1 PHE A 15 -0.329 6.071 1.826 1.00 0.57 H new ATOM 0 HD2 PHE A 15 1.476 2.785 3.920 1.00 0.61 H new ATOM 0 HE1 PHE A 15 1.889 7.153 1.608 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.698 3.866 3.701 1.00 0.73 H new ATOM 0 HZ PHE A 15 3.906 6.051 2.546 1.00 0.63 H new ATOM 247 N LYS A 16 -3.195 1.777 2.426 1.00 0.23 N ATOM 248 CA LYS A 16 -3.870 0.439 2.548 1.00 0.24 C ATOM 249 C LYS A 16 -3.995 -0.228 1.170 1.00 0.25 C ATOM 250 O LYS A 16 -4.141 -1.428 1.063 1.00 0.28 O ATOM 251 CB LYS A 16 -5.249 0.736 3.154 1.00 0.26 C ATOM 252 CG LYS A 16 -6.339 0.763 2.069 1.00 0.26 C ATOM 253 CD LYS A 16 -6.060 1.910 1.092 1.00 0.24 C ATOM 254 CE LYS A 16 -7.372 2.494 0.566 1.00 0.26 C ATOM 255 NZ LYS A 16 -7.052 2.922 -0.833 1.00 0.27 N ATOM 0 H LYS A 16 -3.678 2.550 2.884 1.00 0.23 H new ATOM 0 HA LYS A 16 -3.304 -0.254 3.171 1.00 0.24 H new ATOM 0 HB2 LYS A 16 -5.493 -0.021 3.899 1.00 0.26 H new ATOM 0 HB3 LYS A 16 -5.223 1.695 3.671 1.00 0.26 H new ATOM 0 HG2 LYS A 16 -6.359 -0.187 1.535 1.00 0.26 H new ATOM 0 HG3 LYS A 16 -7.320 0.892 2.527 1.00 0.26 H new ATOM 0 HD2 LYS A 16 -5.482 2.688 1.591 1.00 0.24 H new ATOM 0 HD3 LYS A 16 -5.456 1.548 0.260 1.00 0.24 H new ATOM 0 HE2 LYS A 16 -8.172 1.754 0.582 1.00 0.26 H new ATOM 0 HE3 LYS A 16 -7.704 3.336 1.173 1.00 0.26 H new ATOM 0 HZ1 LYS A 16 -7.918 3.258 -1.300 1.00 0.27 H new ATOM 0 HZ2 LYS A 16 -6.351 3.690 -0.809 1.00 0.27 H new ATOM 0 HZ3 LYS A 16 -6.664 2.116 -1.362 1.00 0.27 H new ATOM 269 N THR A 17 -3.913 0.544 0.117 1.00 0.25 N ATOM 270 CA THR A 17 -3.996 -0.024 -1.246 1.00 0.27 C ATOM 271 C THR A 17 -2.601 -0.483 -1.607 1.00 0.28 C ATOM 272 O THR A 17 -2.398 -1.593 -2.054 1.00 0.30 O ATOM 273 CB THR A 17 -4.466 1.123 -2.136 1.00 0.27 C ATOM 274 OG1 THR A 17 -5.891 1.191 -2.098 1.00 0.29 O ATOM 275 CG2 THR A 17 -3.984 0.878 -3.562 1.00 0.29 C ATOM 0 H THR A 17 -3.790 1.556 0.153 1.00 0.25 H new ATOM 0 HA THR A 17 -4.677 -0.869 -1.347 1.00 0.27 H new ATOM 0 HB THR A 17 -4.057 2.069 -1.780 1.00 0.27 H new ATOM 0 HG1 THR A 17 -6.216 1.687 -2.878 1.00 0.29 H new ATOM 0 HG21 THR A 17 -4.316 1.694 -4.204 1.00 0.29 H new ATOM 0 HG22 THR A 17 -2.895 0.827 -3.574 1.00 0.29 H new ATOM 0 HG23 THR A 17 -4.395 -0.062 -3.929 1.00 0.29 H new ATOM 283 N LEU A 18 -1.622 0.337 -1.317 1.00 0.28 N ATOM 284 CA LEU A 18 -0.226 -0.092 -1.541 1.00 0.30 C ATOM 285 C LEU A 18 0.015 -1.259 -0.587 1.00 0.30 C ATOM 286 O LEU A 18 0.768 -2.174 -0.862 1.00 0.34 O ATOM 287 CB LEU A 18 0.648 1.111 -1.166 1.00 0.31 C ATOM 288 CG LEU A 18 2.104 0.834 -1.567 1.00 0.51 C ATOM 289 CD1 LEU A 18 2.750 -0.088 -0.532 1.00 0.81 C ATOM 290 CD2 LEU A 18 2.145 0.150 -2.939 1.00 0.81 C ATOM 0 H LEU A 18 -1.737 1.277 -0.938 1.00 0.28 H new ATOM 0 HA LEU A 18 -0.009 -0.403 -2.563 1.00 0.30 H new ATOM 0 HB2 LEU A 18 0.286 2.008 -1.669 1.00 0.31 H new ATOM 0 HB3 LEU A 18 0.585 1.299 -0.094 1.00 0.31 H new ATOM 0 HG LEU A 18 2.647 1.778 -1.614 1.00 0.51 H new ATOM 0 HD11 LEU A 18 3.784 -0.285 -0.816 1.00 0.81 H new ATOM 0 HD12 LEU A 18 2.727 0.391 0.447 1.00 0.81 H new ATOM 0 HD13 LEU A 18 2.200 -1.028 -0.488 1.00 0.81 H new ATOM 0 HD21 LEU A 18 3.181 -0.044 -3.218 1.00 0.81 H new ATOM 0 HD22 LEU A 18 1.599 -0.792 -2.892 1.00 0.81 H new ATOM 0 HD23 LEU A 18 1.684 0.800 -3.683 1.00 0.81 H new ATOM 302 N LEU A 19 -0.684 -1.247 0.528 1.00 0.27 N ATOM 303 CA LEU A 19 -0.555 -2.364 1.493 1.00 0.30 C ATOM 304 C LEU A 19 -1.324 -3.548 0.932 1.00 0.30 C ATOM 305 O LEU A 19 -0.828 -4.656 0.897 1.00 0.33 O ATOM 306 CB LEU A 19 -1.175 -1.875 2.796 1.00 0.31 C ATOM 307 CG LEU A 19 -0.291 -0.790 3.424 1.00 0.31 C ATOM 308 CD1 LEU A 19 -1.007 -0.176 4.627 1.00 0.33 C ATOM 309 CD2 LEU A 19 1.025 -1.410 3.890 1.00 0.39 C ATOM 0 H LEU A 19 -1.333 -0.509 0.801 1.00 0.27 H new ATOM 0 HA LEU A 19 0.477 -2.669 1.664 1.00 0.30 H new ATOM 0 HB2 LEU A 19 -2.173 -1.478 2.607 1.00 0.31 H new ATOM 0 HB3 LEU A 19 -1.289 -2.709 3.489 1.00 0.31 H new ATOM 0 HG LEU A 19 -0.092 -0.017 2.682 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.377 0.594 5.071 1.00 0.33 H new ATOM 0 HD12 LEU A 19 -1.948 0.268 4.303 1.00 0.33 H new ATOM 0 HD13 LEU A 19 -1.207 -0.952 5.366 1.00 0.33 H new ATOM 0 HD21 LEU A 19 1.653 -0.639 4.336 1.00 0.39 H new ATOM 0 HD22 LEU A 19 0.821 -2.184 4.630 1.00 0.39 H new ATOM 0 HD23 LEU A 19 1.542 -1.850 3.037 1.00 0.39 H new ATOM 321 N SER A 20 -2.515 -3.313 0.423 1.00 0.30 N ATOM 322 CA SER A 20 -3.272 -4.430 -0.208 1.00 0.31 C ATOM 323 C SER A 20 -2.420 -4.940 -1.365 1.00 0.31 C ATOM 324 O SER A 20 -2.385 -6.120 -1.662 1.00 0.32 O ATOM 325 CB SER A 20 -4.579 -3.820 -0.721 1.00 0.32 C ATOM 326 OG SER A 20 -5.359 -3.382 0.385 1.00 0.32 O ATOM 0 H SER A 20 -2.984 -2.407 0.420 1.00 0.30 H new ATOM 0 HA SER A 20 -3.488 -5.255 0.471 1.00 0.31 H new ATOM 0 HB2 SER A 20 -4.367 -2.982 -1.385 1.00 0.32 H new ATOM 0 HB3 SER A 20 -5.133 -4.556 -1.303 1.00 0.32 H new ATOM 0 HG SER A 20 -5.256 -2.414 0.495 1.00 0.32 H new ATOM 332 N ALA A 21 -1.688 -4.042 -1.993 1.00 0.32 N ATOM 333 CA ALA A 21 -0.792 -4.443 -3.098 1.00 0.34 C ATOM 334 C ALA A 21 0.296 -5.346 -2.542 1.00 0.31 C ATOM 335 O ALA A 21 0.578 -6.409 -3.066 1.00 0.31 O ATOM 336 CB ALA A 21 -0.198 -3.141 -3.623 1.00 0.39 C ATOM 0 H ALA A 21 -1.683 -3.046 -1.775 1.00 0.32 H new ATOM 0 HA ALA A 21 -1.306 -4.989 -3.889 1.00 0.34 H new ATOM 0 HB1 ALA A 21 0.481 -3.357 -4.448 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -0.999 -2.491 -3.973 1.00 0.39 H new ATOM 0 HB3 ALA A 21 0.350 -2.643 -2.823 1.00 0.39 H new ATOM 342 N VAL A 22 0.873 -4.941 -1.452 1.00 0.31 N ATOM 343 CA VAL A 22 1.920 -5.766 -0.802 1.00 0.30 C ATOM 344 C VAL A 22 1.269 -7.018 -0.227 1.00 0.26 C ATOM 345 O VAL A 22 1.785 -8.110 -0.346 1.00 0.25 O ATOM 346 CB VAL A 22 2.460 -4.850 0.278 1.00 0.35 C ATOM 347 CG1 VAL A 22 2.111 -5.383 1.673 1.00 0.36 C ATOM 348 CG2 VAL A 22 3.972 -4.755 0.122 1.00 0.40 C ATOM 0 H VAL A 22 0.661 -4.063 -0.978 1.00 0.31 H new ATOM 0 HA VAL A 22 2.712 -6.112 -1.466 1.00 0.30 H new ATOM 0 HB VAL A 22 2.007 -3.864 0.173 1.00 0.35 H new ATOM 0 HG11 VAL A 22 2.510 -4.708 2.431 1.00 0.36 H new ATOM 0 HG12 VAL A 22 1.028 -5.447 1.778 1.00 0.36 H new ATOM 0 HG13 VAL A 22 2.547 -6.373 1.804 1.00 0.36 H new ATOM 0 HG21 VAL A 22 4.377 -4.099 0.892 1.00 0.40 H new ATOM 0 HG22 VAL A 22 4.411 -5.747 0.223 1.00 0.40 H new ATOM 0 HG23 VAL A 22 4.212 -4.351 -0.861 1.00 0.40 H new ATOM 358 N GLY A 23 0.103 -6.865 0.345 1.00 0.26 N ATOM 359 CA GLY A 23 -0.632 -8.045 0.881 1.00 0.24 C ATOM 360 C GLY A 23 -0.859 -9.017 -0.278 1.00 0.22 C ATOM 361 O GLY A 23 -1.072 -10.188 -0.086 1.00 0.23 O ATOM 0 H GLY A 23 -0.372 -5.970 0.463 1.00 0.26 H new ATOM 0 HA2 GLY A 23 -0.059 -8.524 1.675 1.00 0.24 H new ATOM 0 HA3 GLY A 23 -1.584 -7.738 1.315 1.00 0.24 H new ATOM 365 N SER A 24 -0.772 -8.535 -1.488 1.00 0.23 N ATOM 366 CA SER A 24 -0.942 -9.429 -2.673 1.00 0.22 C ATOM 367 C SER A 24 0.440 -9.850 -3.198 1.00 0.22 C ATOM 368 O SER A 24 0.601 -10.876 -3.822 1.00 0.22 O ATOM 369 CB SER A 24 -1.698 -8.583 -3.708 1.00 0.28 C ATOM 370 OG SER A 24 -0.775 -7.835 -4.499 1.00 0.31 O ATOM 0 H SER A 24 -0.590 -7.556 -1.709 1.00 0.23 H new ATOM 0 HA SER A 24 -1.486 -10.344 -2.440 1.00 0.22 H new ATOM 0 HB2 SER A 24 -2.298 -9.229 -4.349 1.00 0.28 H new ATOM 0 HB3 SER A 24 -2.387 -7.907 -3.203 1.00 0.28 H new ATOM 0 HG SER A 24 -0.540 -7.006 -4.032 1.00 0.31 H new ATOM 376 N ALA A 25 1.447 -9.075 -2.907 1.00 0.27 N ATOM 377 CA ALA A 25 2.832 -9.418 -3.356 1.00 0.32 C ATOM 378 C ALA A 25 3.534 -10.243 -2.275 1.00 0.32 C ATOM 379 O ALA A 25 4.500 -10.938 -2.529 1.00 0.37 O ATOM 380 CB ALA A 25 3.530 -8.069 -3.553 1.00 0.39 C ATOM 0 H ALA A 25 1.372 -8.210 -2.372 1.00 0.27 H new ATOM 0 HA ALA A 25 2.844 -10.012 -4.270 1.00 0.32 H new ATOM 0 HB1 ALA A 25 4.555 -8.235 -3.884 1.00 0.39 H new ATOM 0 HB2 ALA A 25 2.995 -7.489 -4.305 1.00 0.39 H new ATOM 0 HB3 ALA A 25 3.537 -7.522 -2.610 1.00 0.39 H new ATOM 386 N LEU A 26 3.039 -10.170 -1.072 1.00 0.29 N ATOM 387 CA LEU A 26 3.632 -10.936 0.058 1.00 0.33 C ATOM 388 C LEU A 26 2.730 -12.123 0.408 1.00 0.32 C ATOM 389 O LEU A 26 3.189 -13.167 0.826 1.00 0.40 O ATOM 390 CB LEU A 26 3.660 -9.926 1.212 1.00 0.35 C ATOM 391 CG LEU A 26 5.025 -9.953 1.910 1.00 0.47 C ATOM 392 CD1 LEU A 26 5.315 -11.361 2.431 1.00 0.60 C ATOM 393 CD2 LEU A 26 6.118 -9.545 0.920 1.00 0.62 C ATOM 0 H LEU A 26 2.232 -9.600 -0.820 1.00 0.29 H new ATOM 0 HA LEU A 26 4.618 -11.341 -0.168 1.00 0.33 H new ATOM 0 HB2 LEU A 26 3.458 -8.924 0.833 1.00 0.35 H new ATOM 0 HB3 LEU A 26 2.873 -10.160 1.929 1.00 0.35 H new ATOM 0 HG LEU A 26 5.010 -9.254 2.746 1.00 0.47 H new ATOM 0 HD11 LEU A 26 6.286 -11.373 2.926 1.00 0.60 H new ATOM 0 HD12 LEU A 26 4.542 -11.652 3.142 1.00 0.60 H new ATOM 0 HD13 LEU A 26 5.324 -12.063 1.597 1.00 0.60 H new ATOM 0 HD21 LEU A 26 7.087 -9.565 1.419 1.00 0.62 H new ATOM 0 HD22 LEU A 26 6.127 -10.241 0.081 1.00 0.62 H new ATOM 0 HD23 LEU A 26 5.919 -8.538 0.554 1.00 0.62 H new ATOM 405 N SER A 27 1.441 -11.957 0.251 1.00 0.26 N ATOM 406 CA SER A 27 0.486 -13.052 0.585 1.00 0.28 C ATOM 407 C SER A 27 -0.006 -13.781 -0.674 1.00 0.27 C ATOM 408 O SER A 27 -0.341 -14.948 -0.622 1.00 0.38 O ATOM 409 CB SER A 27 -0.672 -12.326 1.255 1.00 0.28 C ATOM 410 OG SER A 27 -1.175 -13.113 2.331 1.00 0.35 O ATOM 0 H SER A 27 1.008 -11.102 -0.097 1.00 0.26 H new ATOM 0 HA SER A 27 0.944 -13.817 1.212 1.00 0.28 H new ATOM 0 HB2 SER A 27 -0.340 -11.356 1.625 1.00 0.28 H new ATOM 0 HB3 SER A 27 -1.463 -12.136 0.530 1.00 0.28 H new ATOM 0 HG SER A 27 -1.919 -12.642 2.761 1.00 0.35 H new ATOM 416 N SER A 28 -0.067 -13.111 -1.800 1.00 0.20 N ATOM 417 CA SER A 28 -0.560 -13.790 -3.044 1.00 0.20 C ATOM 418 C SER A 28 0.604 -14.388 -3.847 1.00 0.20 C ATOM 419 O SER A 28 0.546 -15.523 -4.281 1.00 0.24 O ATOM 420 CB SER A 28 -1.267 -12.692 -3.840 1.00 0.24 C ATOM 421 OG SER A 28 -2.442 -13.222 -4.440 1.00 0.34 O ATOM 0 H SER A 28 0.200 -12.133 -1.913 1.00 0.20 H new ATOM 0 HA SER A 28 -1.226 -14.622 -2.815 1.00 0.20 H new ATOM 0 HB2 SER A 28 -1.524 -11.861 -3.184 1.00 0.24 H new ATOM 0 HB3 SER A 28 -0.600 -12.298 -4.607 1.00 0.24 H new ATOM 0 HG SER A 28 -3.000 -13.641 -3.752 1.00 0.34 H new ATOM 427 N SER A 29 1.658 -13.634 -4.046 1.00 0.24 N ATOM 428 CA SER A 29 2.839 -14.148 -4.827 1.00 0.30 C ATOM 429 C SER A 29 3.309 -15.528 -4.324 1.00 0.36 C ATOM 430 O SER A 29 3.851 -16.309 -5.081 1.00 0.46 O ATOM 431 CB SER A 29 3.942 -13.112 -4.608 1.00 0.38 C ATOM 432 OG SER A 29 4.414 -13.206 -3.268 1.00 0.42 O ATOM 0 H SER A 29 1.756 -12.679 -3.701 1.00 0.24 H new ATOM 0 HA SER A 29 2.581 -14.280 -5.878 1.00 0.30 H new ATOM 0 HB2 SER A 29 4.761 -13.282 -5.307 1.00 0.38 H new ATOM 0 HB3 SER A 29 3.560 -12.110 -4.802 1.00 0.38 H new ATOM 0 HG SER A 29 4.782 -12.341 -2.989 1.00 0.42 H new ATOM 438 N GLY A 30 3.116 -15.831 -3.061 1.00 0.37 N ATOM 439 CA GLY A 30 3.567 -17.157 -2.526 1.00 0.52 C ATOM 440 C GLY A 30 2.524 -18.255 -2.794 1.00 0.55 C ATOM 441 O GLY A 30 2.673 -19.367 -2.333 1.00 0.72 O ATOM 0 H GLY A 30 2.667 -15.219 -2.379 1.00 0.37 H new ATOM 0 HA2 GLY A 30 4.515 -17.434 -2.987 1.00 0.52 H new ATOM 0 HA3 GLY A 30 3.745 -17.077 -1.454 1.00 0.52 H new ATOM 445 N GLY A 31 1.474 -17.964 -3.530 1.00 0.48 N ATOM 446 CA GLY A 31 0.440 -19.012 -3.808 1.00 0.57 C ATOM 447 C GLY A 31 -0.927 -18.575 -3.263 1.00 0.47 C ATOM 448 O GLY A 31 -1.943 -19.122 -3.641 1.00 0.49 O ATOM 0 H GLY A 31 1.290 -17.051 -3.947 1.00 0.48 H new ATOM 0 HA2 GLY A 31 0.371 -19.188 -4.882 1.00 0.57 H new ATOM 0 HA3 GLY A 31 0.737 -19.955 -3.349 1.00 0.57 H new ATOM 452 N GLN A 32 -0.953 -17.599 -2.379 1.00 0.43 N ATOM 453 CA GLN A 32 -2.244 -17.108 -1.789 1.00 0.40 C ATOM 454 C GLN A 32 -2.886 -18.187 -0.898 1.00 0.51 C ATOM 455 O GLN A 32 -2.825 -18.103 0.314 1.00 0.62 O ATOM 456 CB GLN A 32 -3.140 -16.748 -2.988 1.00 0.36 C ATOM 457 CG GLN A 32 -4.465 -16.156 -2.490 1.00 0.39 C ATOM 458 CD GLN A 32 -4.222 -14.768 -1.897 1.00 0.43 C ATOM 459 OE1 GLN A 32 -3.819 -13.859 -2.593 1.00 0.47 O ATOM 460 NE2 GLN A 32 -4.452 -14.560 -0.635 1.00 0.55 N ATOM 0 H GLN A 32 -0.122 -17.116 -2.038 1.00 0.43 H new ATOM 0 HA GLN A 32 -2.092 -16.243 -1.143 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -2.630 -16.031 -3.632 1.00 0.36 H new ATOM 0 HB3 GLN A 32 -3.332 -17.636 -3.590 1.00 0.36 H new ATOM 0 HG2 GLN A 32 -5.177 -16.090 -3.313 1.00 0.39 H new ATOM 0 HG3 GLN A 32 -4.907 -16.810 -1.738 1.00 0.39 H new ATOM 0 HE21 GLN A 32 -4.791 -15.321 -0.046 1.00 0.55 H new ATOM 0 HE22 GLN A 32 -4.294 -13.636 -0.233 1.00 0.55 H new ATOM 469 N GLU A 33 -3.489 -19.196 -1.479 1.00 0.63 N ATOM 470 CA GLU A 33 -4.128 -20.270 -0.656 1.00 0.76 C ATOM 471 C GLU A 33 -3.942 -21.644 -1.322 1.00 1.02 C ATOM 472 O GLU A 33 -3.531 -22.564 -0.632 1.00 1.20 O ATOM 473 CB GLU A 33 -5.614 -19.893 -0.601 1.00 0.75 C ATOM 474 CG GLU A 33 -5.888 -19.009 0.628 1.00 0.72 C ATOM 475 CD GLU A 33 -6.183 -17.574 0.183 1.00 0.69 C ATOM 476 OE1 GLU A 33 -7.148 -17.382 -0.538 1.00 0.85 O ATOM 477 OE2 GLU A 33 -5.440 -16.688 0.575 1.00 0.69 O ATOM 478 OXT GLU A 33 -4.217 -21.755 -2.509 1.00 1.14 O ATOM 0 H GLU A 33 -3.566 -19.322 -2.488 1.00 0.63 H new ATOM 0 HA GLU A 33 -3.687 -20.344 0.338 1.00 0.76 H new ATOM 0 HB2 GLU A 33 -5.897 -19.363 -1.511 1.00 0.75 H new ATOM 0 HB3 GLU A 33 -6.225 -20.795 -0.554 1.00 0.75 H new ATOM 0 HG2 GLU A 33 -6.733 -19.405 1.191 1.00 0.72 H new ATOM 0 HG3 GLU A 33 -5.026 -19.022 1.295 1.00 0.72 H new TER 485 GLU A 33