USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 232 hydrogens (10 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 NoAdj-H: A 6 HIS HD1 : A 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 14 HIS HE2 : A 14 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: B 6 HIS HD1 : B 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: B 14 HIS HE2 : B 14 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD Set 1.1: A 8 SER OG : rot 175:sc= 0.404 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.375 K(o=0.78,f=-0.55) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -68:sc= 0.0515 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.985 12.791 22.953 1.00 0.00 C HETATM 2 O ACE A 0 31.543 12.250 23.966 1.00 0.00 O HETATM 3 CH3 ACE A 0 33.425 13.286 22.945 1.00 0.00 C HETATM 0 H1 ACE A 0 33.980 12.779 22.156 1.00 0.00 H new HETATM 0 H2 ACE A 0 33.439 14.361 22.765 1.00 0.00 H new HETATM 0 H3 ACE A 0 33.888 13.073 23.908 1.00 0.00 H new ATOM 7 N ASP A 1 31.278 12.999 21.831 1.00 0.00 N ATOM 8 CA ASP A 1 29.883 12.628 21.565 1.00 0.00 C ATOM 9 C ASP A 1 28.899 13.549 22.303 1.00 0.00 C ATOM 10 O ASP A 1 29.268 14.246 23.251 1.00 0.00 O ATOM 11 CB ASP A 1 29.598 11.137 21.841 1.00 0.00 C ATOM 12 CG ASP A 1 30.534 10.169 21.107 1.00 0.00 C ATOM 13 OD1 ASP A 1 30.954 10.488 19.973 1.00 0.00 O ATOM 14 OD2 ASP A 1 30.800 9.099 21.692 1.00 0.00 O ATOM 0 H ASP A 1 31.700 13.466 21.028 1.00 0.00 H new ATOM 0 HA ASP A 1 29.724 12.773 20.497 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.676 10.957 22.913 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.570 10.917 21.555 1.00 0.00 H new ATOM 19 N ALA A 2 27.630 13.551 21.864 1.00 0.00 N ATOM 20 CA ALA A 2 26.624 14.495 22.351 1.00 0.00 C ATOM 21 C ALA A 2 25.172 14.036 22.151 1.00 0.00 C ATOM 22 O ALA A 2 24.309 14.458 22.920 1.00 0.00 O ATOM 23 CB ALA A 2 26.847 15.832 21.633 1.00 0.00 C ATOM 0 H ALA A 2 27.278 12.898 21.164 1.00 0.00 H new ATOM 0 HA ALA A 2 26.754 14.579 23.430 1.00 0.00 H new ATOM 0 HB1 ALA A 2 26.109 16.557 21.977 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.849 16.201 21.854 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.741 15.689 20.558 1.00 0.00 H new ATOM 29 N GLU A 3 24.894 13.202 21.136 1.00 0.00 N ATOM 30 CA GLU A 3 23.538 12.889 20.668 1.00 0.00 C ATOM 31 C GLU A 3 22.841 11.788 21.484 1.00 0.00 C ATOM 32 O GLU A 3 21.751 11.358 21.114 1.00 0.00 O ATOM 33 CB GLU A 3 23.506 12.578 19.158 1.00 0.00 C ATOM 34 CG GLU A 3 24.327 13.540 18.285 1.00 0.00 C ATOM 35 CD GLU A 3 25.683 12.935 17.924 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.552 12.908 18.822 1.00 0.00 O ATOM 37 OE2 GLU A 3 25.819 12.481 16.768 1.00 0.00 O ATOM 0 H GLU A 3 25.621 12.718 20.609 1.00 0.00 H new ATOM 0 HA GLU A 3 22.959 13.797 20.835 1.00 0.00 H new ATOM 0 HB2 GLU A 3 23.874 11.564 19.002 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.470 12.596 18.819 1.00 0.00 H new ATOM 0 HG2 GLU A 3 23.774 13.771 17.374 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.475 14.481 18.815 1.00 0.00 H new ATOM 44 N PHE A 4 23.436 11.369 22.610 1.00 0.00 N ATOM 45 CA PHE A 4 22.736 10.690 23.699 1.00 0.00 C ATOM 46 C PHE A 4 21.712 11.623 24.372 1.00 0.00 C ATOM 47 O PHE A 4 20.716 11.144 24.914 1.00 0.00 O ATOM 48 CB PHE A 4 23.776 10.188 24.716 1.00 0.00 C ATOM 49 CG PHE A 4 24.891 11.169 25.060 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.647 12.272 25.902 1.00 0.00 C ATOM 51 CD2 PHE A 4 26.178 10.991 24.513 1.00 0.00 C ATOM 52 CE1 PHE A 4 25.665 13.204 26.165 1.00 0.00 C ATOM 53 CE2 PHE A 4 27.203 11.906 24.806 1.00 0.00 C ATOM 54 CZ PHE A 4 26.947 13.020 25.622 1.00 0.00 C ATOM 0 H PHE A 4 24.432 11.496 22.788 1.00 0.00 H new ATOM 0 HA PHE A 4 22.179 9.844 23.298 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.257 9.919 25.636 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.227 9.276 24.326 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.672 12.402 26.348 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.377 10.149 23.867 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.461 14.064 26.786 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.193 11.752 24.402 1.00 0.00 H new ATOM 0 HZ PHE A 4 27.732 13.732 25.831 1.00 0.00 H new ATOM 64 N GLY A 5 21.960 12.942 24.321 1.00 0.00 N ATOM 65 CA GLY A 5 21.148 13.996 24.911 1.00 0.00 C ATOM 66 C GLY A 5 20.867 15.134 23.927 1.00 0.00 C ATOM 67 O GLY A 5 20.669 16.263 24.371 1.00 0.00 O ATOM 0 H GLY A 5 22.779 13.312 23.839 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.203 13.574 25.254 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.657 14.395 25.789 1.00 0.00 H new ATOM 71 N HIS A 6 20.864 14.859 22.611 1.00 0.00 N ATOM 72 CA HIS A 6 20.664 15.860 21.566 1.00 0.00 C ATOM 73 C HIS A 6 20.047 15.261 20.296 1.00 0.00 C ATOM 74 O HIS A 6 20.438 14.189 19.836 1.00 0.00 O ATOM 75 CB HIS A 6 21.997 16.584 21.261 1.00 0.00 C ATOM 76 CG HIS A 6 22.071 17.267 19.912 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.898 18.636 19.662 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.281 16.619 18.727 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.000 18.751 18.324 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.219 17.565 17.739 1.00 0.00 N ATOM 0 H HIS A 6 21.003 13.917 22.245 1.00 0.00 H new ATOM 0 HA HIS A 6 19.947 16.591 21.939 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.172 17.329 22.037 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.808 15.859 21.327 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.461 15.562 18.595 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.916 19.685 17.788 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.321 17.397 16.738 1.00 0.00 H new ATOM 88 N ASP A 7 19.176 16.077 19.686 1.00 0.00 N ATOM 89 CA ASP A 7 18.904 16.122 18.254 1.00 0.00 C ATOM 90 C ASP A 7 18.325 17.508 17.942 1.00 0.00 C ATOM 91 O ASP A 7 17.476 17.992 18.689 1.00 0.00 O ATOM 92 CB ASP A 7 17.952 14.999 17.823 1.00 0.00 C ATOM 93 CG ASP A 7 17.829 14.941 16.304 1.00 0.00 C ATOM 94 OD1 ASP A 7 18.800 14.488 15.671 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.761 15.353 15.794 1.00 0.00 O ATOM 0 H ASP A 7 18.619 16.753 20.208 1.00 0.00 H new ATOM 0 HA ASP A 7 19.823 15.963 17.690 1.00 0.00 H new ATOM 0 HB2 ASP A 7 18.317 14.043 18.199 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.969 15.161 18.265 1.00 0.00 H new ATOM 100 N SER A 8 18.798 18.155 16.865 1.00 0.00 N ATOM 101 CA SER A 8 18.389 19.505 16.451 1.00 0.00 C ATOM 102 C SER A 8 18.579 20.518 17.600 1.00 0.00 C ATOM 103 O SER A 8 19.577 20.447 18.315 1.00 0.00 O ATOM 104 CB SER A 8 16.955 19.478 15.892 1.00 0.00 C ATOM 105 OG SER A 8 16.861 18.619 14.778 1.00 0.00 O ATOM 0 H SER A 8 19.493 17.743 16.243 1.00 0.00 H new ATOM 0 HA SER A 8 19.036 19.846 15.643 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.265 19.148 16.669 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.654 20.486 15.605 1.00 0.00 H new ATOM 0 HG SER A 8 15.925 18.552 14.494 1.00 0.00 H new ATOM 111 N GLY A 9 17.630 21.444 17.807 1.00 0.00 N ATOM 112 CA GLY A 9 17.607 22.336 18.964 1.00 0.00 C ATOM 113 C GLY A 9 17.901 23.801 18.646 1.00 0.00 C ATOM 114 O GLY A 9 17.983 24.579 19.586 1.00 0.00 O ATOM 0 H GLY A 9 16.851 21.592 17.165 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.627 22.270 19.437 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.337 21.983 19.693 1.00 0.00 H new ATOM 118 N PHE A 10 18.064 24.185 17.372 1.00 0.00 N ATOM 119 CA PHE A 10 18.548 25.506 16.958 1.00 0.00 C ATOM 120 C PHE A 10 17.501 26.632 16.983 1.00 0.00 C ATOM 121 O PHE A 10 17.898 27.787 17.087 1.00 0.00 O ATOM 122 CB PHE A 10 19.207 25.389 15.574 1.00 0.00 C ATOM 123 CG PHE A 10 18.480 24.478 14.602 1.00 0.00 C ATOM 124 CD1 PHE A 10 17.284 24.898 13.989 1.00 0.00 C ATOM 125 CD2 PHE A 10 18.975 23.182 14.358 1.00 0.00 C ATOM 126 CE1 PHE A 10 16.593 24.026 13.132 1.00 0.00 C ATOM 127 CE2 PHE A 10 18.284 22.312 13.500 1.00 0.00 C ATOM 128 CZ PHE A 10 17.094 22.736 12.886 1.00 0.00 C ATOM 0 H PHE A 10 17.858 23.571 16.584 1.00 0.00 H new ATOM 0 HA PHE A 10 19.276 25.812 17.710 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.278 26.384 15.135 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.226 25.023 15.701 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.899 25.889 14.178 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.889 22.857 14.833 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.675 24.347 12.661 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.666 21.319 13.313 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.563 22.069 12.223 1.00 0.00 H new ATOM 138 N GLU A 11 16.198 26.323 16.934 1.00 0.00 N ATOM 139 CA GLU A 11 15.087 27.282 17.009 1.00 0.00 C ATOM 140 C GLU A 11 13.816 26.500 17.334 1.00 0.00 C ATOM 141 O GLU A 11 13.156 26.785 18.333 1.00 0.00 O ATOM 142 CB GLU A 11 14.938 28.074 15.696 1.00 0.00 C ATOM 143 CG GLU A 11 13.772 29.078 15.761 1.00 0.00 C ATOM 144 CD GLU A 11 13.661 29.979 14.526 1.00 0.00 C ATOM 145 OE1 GLU A 11 14.191 29.591 13.462 1.00 0.00 O ATOM 146 OE2 GLU A 11 13.028 31.049 14.669 1.00 0.00 O ATOM 0 H GLU A 11 15.876 25.360 16.837 1.00 0.00 H new ATOM 0 HA GLU A 11 15.282 28.017 17.790 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.865 28.607 15.486 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.775 27.381 14.870 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.838 28.529 15.883 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.892 29.703 16.646 1.00 0.00 H new ATOM 153 N VAL A 12 13.551 25.441 16.554 1.00 0.00 N ATOM 154 CA VAL A 12 12.876 24.259 17.074 1.00 0.00 C ATOM 155 C VAL A 12 13.759 23.715 18.200 1.00 0.00 C ATOM 156 O VAL A 12 14.974 23.624 18.030 1.00 0.00 O ATOM 157 CB VAL A 12 12.620 23.224 15.952 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.903 22.608 15.360 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.683 22.110 16.436 1.00 0.00 C ATOM 0 H VAL A 12 13.796 25.386 15.565 1.00 0.00 H new ATOM 0 HA VAL A 12 11.888 24.500 17.465 1.00 0.00 H new ATOM 0 HB VAL A 12 12.145 23.785 15.147 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.638 21.894 14.581 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.522 23.397 14.933 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.458 22.097 16.147 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.519 21.396 15.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.134 21.599 17.287 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.729 22.542 16.737 1.00 0.00 H new ATOM 169 N ARG A 13 13.165 23.374 19.349 1.00 0.00 N ATOM 170 CA ARG A 13 13.898 22.784 20.467 1.00 0.00 C ATOM 171 C ARG A 13 14.197 21.300 20.182 1.00 0.00 C ATOM 172 O ARG A 13 13.926 20.806 19.087 1.00 0.00 O ATOM 173 CB ARG A 13 13.133 23.031 21.780 1.00 0.00 C ATOM 174 CG ARG A 13 13.478 24.385 22.421 1.00 0.00 C ATOM 175 CD ARG A 13 13.061 25.625 21.622 1.00 0.00 C ATOM 176 NE ARG A 13 13.207 26.817 22.468 1.00 0.00 N ATOM 177 CZ ARG A 13 13.205 28.102 22.095 1.00 0.00 C ATOM 178 NH1 ARG A 13 13.155 28.473 20.812 1.00 0.00 N ATOM 179 NH2 ARG A 13 13.254 29.039 23.045 1.00 0.00 N ATOM 0 H ARG A 13 12.168 23.500 19.526 1.00 0.00 H new ATOM 0 HA ARG A 13 14.869 23.266 20.584 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.061 22.988 21.585 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.361 22.231 22.485 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.006 24.432 23.402 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.555 24.425 22.583 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.678 25.721 20.728 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.028 25.526 21.287 1.00 0.00 H new ATOM 0 HE ARG A 13 13.325 26.643 23.466 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.117 27.766 20.078 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.155 29.463 20.567 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.292 28.768 24.028 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.254 30.026 22.788 1.00 0.00 H new ATOM 193 N HIS A 14 14.810 20.605 21.149 1.00 0.00 N ATOM 194 CA HIS A 14 15.319 19.252 20.980 1.00 0.00 C ATOM 195 C HIS A 14 14.239 18.281 20.501 1.00 0.00 C ATOM 196 O HIS A 14 13.132 18.233 21.038 1.00 0.00 O ATOM 197 CB HIS A 14 15.992 18.754 22.270 1.00 0.00 C ATOM 198 CG HIS A 14 17.478 19.012 22.381 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.274 18.586 23.417 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.309 19.599 21.459 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.540 18.912 23.120 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.624 19.522 21.926 1.00 0.00 N ATOM 0 H HIS A 14 14.965 20.980 22.085 1.00 0.00 H new ATOM 0 HA HIS A 14 16.075 19.288 20.195 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.497 19.223 23.120 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.822 17.681 22.355 1.00 0.00 H new ATOM 0 HD1 HIS A 14 17.958 18.108 24.261 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.998 20.046 20.527 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.386 18.710 23.760 1.00 0.00 H new ATOM 210 N GLN A 15 14.616 17.522 19.469 1.00 0.00 N ATOM 211 CA GLN A 15 13.809 16.530 18.781 1.00 0.00 C ATOM 212 C GLN A 15 14.224 15.122 19.227 1.00 0.00 C ATOM 213 O GLN A 15 15.162 14.962 20.012 1.00 0.00 O ATOM 214 CB GLN A 15 13.979 16.735 17.264 1.00 0.00 C ATOM 215 CG GLN A 15 13.313 18.039 16.792 1.00 0.00 C ATOM 216 CD GLN A 15 13.241 18.134 15.268 1.00 0.00 C ATOM 217 OE1 GLN A 15 13.919 18.958 14.660 1.00 0.00 O ATOM 218 NE2 GLN A 15 12.423 17.290 14.640 1.00 0.00 N ATOM 0 H GLN A 15 15.553 17.594 19.072 1.00 0.00 H new ATOM 0 HA GLN A 15 12.754 16.644 19.029 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.040 16.757 17.016 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.544 15.890 16.731 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.306 18.101 17.206 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.871 18.891 17.181 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.874 16.618 15.176 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.346 17.316 13.623 1.00 0.00 H new ATOM 227 N LYS A 16 13.494 14.105 18.747 1.00 0.00 N ATOM 228 CA LYS A 16 13.608 12.724 19.207 1.00 0.00 C ATOM 229 C LYS A 16 13.617 11.787 17.991 1.00 0.00 C ATOM 230 O LYS A 16 12.597 11.215 17.608 1.00 0.00 O ATOM 231 CB LYS A 16 12.462 12.407 20.195 1.00 0.00 C ATOM 232 CG LYS A 16 12.381 13.335 21.425 1.00 0.00 C ATOM 233 CD LYS A 16 13.570 13.203 22.386 1.00 0.00 C ATOM 234 CE LYS A 16 13.557 14.363 23.382 1.00 0.00 C ATOM 235 NZ LYS A 16 14.613 14.212 24.391 1.00 0.00 N ATOM 0 H LYS A 16 12.796 14.228 18.014 1.00 0.00 H new ATOM 0 HA LYS A 16 14.544 12.574 19.745 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.515 12.459 19.657 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.576 11.380 20.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.316 14.368 21.084 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.461 13.120 21.969 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.517 12.253 22.918 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.505 13.202 21.826 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.692 15.304 22.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.585 14.412 23.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.579 15.014 25.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.469 13.325 24.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.541 14.190 23.922 1.00 0.00 H new HETATM 249 N NH2 A 17 14.783 11.642 17.356 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 29.215 12.576 16.962 1.00 0.00 C HETATM 254 O ACE B 0 29.887 12.373 17.971 1.00 0.00 O HETATM 255 CH3 ACE B 0 29.005 11.447 15.966 1.00 0.00 C HETATM 0 H1 ACE B 0 27.939 11.239 15.871 1.00 0.00 H new HETATM 0 H2 ACE B 0 29.406 11.739 14.995 1.00 0.00 H new HETATM 0 H3 ACE B 0 29.519 10.552 16.316 1.00 0.00 H new ATOM 259 N ASP B 1 28.651 13.757 16.676 1.00 0.00 N ATOM 260 CA ASP B 1 28.737 14.917 17.558 1.00 0.00 C ATOM 261 C ASP B 1 27.661 15.960 17.232 1.00 0.00 C ATOM 262 O ASP B 1 26.915 15.847 16.256 1.00 0.00 O ATOM 263 CB ASP B 1 30.153 15.524 17.496 1.00 0.00 C ATOM 264 CG ASP B 1 30.552 16.231 18.790 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.680 15.531 19.818 1.00 0.00 O ATOM 266 OD2 ASP B 1 30.726 17.468 18.734 1.00 0.00 O ATOM 0 H ASP B 1 28.121 13.930 15.822 1.00 0.00 H new ATOM 0 HA ASP B 1 28.549 14.584 18.579 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.873 14.734 17.282 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.203 16.233 16.670 1.00 0.00 H new ATOM 271 N ALA B 2 27.618 17.000 18.071 1.00 0.00 N ATOM 272 CA ALA B 2 26.709 18.136 17.987 1.00 0.00 C ATOM 273 C ALA B 2 27.311 19.396 18.616 1.00 0.00 C ATOM 274 O ALA B 2 26.824 20.489 18.339 1.00 0.00 O ATOM 275 CB ALA B 2 25.421 17.780 18.725 1.00 0.00 C ATOM 0 H ALA B 2 28.252 17.071 18.867 1.00 0.00 H new ATOM 0 HA ALA B 2 26.518 18.346 16.935 1.00 0.00 H new ATOM 0 HB1 ALA B 2 24.728 18.620 18.673 1.00 0.00 H new ATOM 0 HB2 ALA B 2 24.966 16.904 18.262 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.648 17.561 19.768 1.00 0.00 H new ATOM 281 N GLU B 3 28.337 19.232 19.468 1.00 0.00 N ATOM 282 CA GLU B 3 28.871 20.214 20.409 1.00 0.00 C ATOM 283 C GLU B 3 29.536 21.432 19.745 1.00 0.00 C ATOM 284 O GLU B 3 29.725 22.454 20.405 1.00 0.00 O ATOM 285 CB GLU B 3 29.809 19.447 21.353 1.00 0.00 C ATOM 286 CG GLU B 3 30.227 20.253 22.587 1.00 0.00 C ATOM 287 CD GLU B 3 30.702 19.334 23.712 1.00 0.00 C ATOM 288 OE1 GLU B 3 29.827 18.695 24.337 1.00 0.00 O ATOM 289 OE2 GLU B 3 31.931 19.281 23.938 1.00 0.00 O ATOM 0 H GLU B 3 28.845 18.349 19.516 1.00 0.00 H new ATOM 0 HA GLU B 3 28.053 20.672 20.965 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.315 18.531 21.677 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.702 19.150 20.803 1.00 0.00 H new ATOM 0 HG2 GLU B 3 31.024 20.946 22.319 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.386 20.853 22.935 1.00 0.00 H new ATOM 296 N PHE B 4 29.809 21.359 18.434 1.00 0.00 N ATOM 297 CA PHE B 4 30.165 22.494 17.582 1.00 0.00 C ATOM 298 C PHE B 4 29.122 23.628 17.610 1.00 0.00 C ATOM 299 O PHE B 4 29.480 24.777 17.356 1.00 0.00 O ATOM 300 CB PHE B 4 30.353 21.981 16.146 1.00 0.00 C ATOM 301 CG PHE B 4 29.198 21.160 15.583 1.00 0.00 C ATOM 302 CD1 PHE B 4 28.094 21.791 14.976 1.00 0.00 C ATOM 303 CD2 PHE B 4 29.230 19.753 15.655 1.00 0.00 C ATOM 304 CE1 PHE B 4 27.045 21.023 14.443 1.00 0.00 C ATOM 305 CE2 PHE B 4 28.203 18.985 15.085 1.00 0.00 C ATOM 306 CZ PHE B 4 27.104 19.620 14.486 1.00 0.00 C ATOM 0 H PHE B 4 29.786 20.476 17.924 1.00 0.00 H new ATOM 0 HA PHE B 4 31.088 22.926 17.969 1.00 0.00 H new ATOM 0 HB2 PHE B 4 30.519 22.837 15.492 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.257 21.374 16.112 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.054 22.869 14.920 1.00 0.00 H new ATOM 0 HD2 PHE B 4 30.052 19.261 16.153 1.00 0.00 H new ATOM 0 HE1 PHE B 4 26.191 21.513 13.999 1.00 0.00 H new ATOM 0 HE2 PHE B 4 28.258 17.907 15.107 1.00 0.00 H new ATOM 0 HZ PHE B 4 26.305 19.031 14.059 1.00 0.00 H new ATOM 316 N GLY B 5 27.853 23.313 17.914 1.00 0.00 N ATOM 317 CA GLY B 5 26.759 24.270 18.051 1.00 0.00 C ATOM 318 C GLY B 5 25.772 23.928 19.172 1.00 0.00 C ATOM 319 O GLY B 5 24.795 24.655 19.336 1.00 0.00 O ATOM 0 H GLY B 5 27.557 22.350 18.075 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.176 25.260 18.237 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.217 24.325 17.107 1.00 0.00 H new ATOM 323 N HIS B 6 26.011 22.847 19.931 1.00 0.00 N ATOM 324 CA HIS B 6 25.186 22.411 21.052 1.00 0.00 C ATOM 325 C HIS B 6 25.821 22.859 22.371 1.00 0.00 C ATOM 326 O HIS B 6 27.001 22.622 22.624 1.00 0.00 O ATOM 327 CB HIS B 6 24.996 20.883 21.003 1.00 0.00 C ATOM 328 CG HIS B 6 24.462 20.264 22.271 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.136 19.888 22.507 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.216 19.970 23.373 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.136 19.397 23.760 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.362 19.440 24.303 1.00 0.00 N ATOM 0 H HIS B 6 26.812 22.237 19.770 1.00 0.00 H new ATOM 0 HA HIS B 6 24.200 22.871 20.982 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.316 20.643 20.186 1.00 0.00 H new ATOM 0 HB3 HIS B 6 25.954 20.421 20.767 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.279 20.126 23.488 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.260 19.017 24.264 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.614 19.132 25.242 1.00 0.00 H new ATOM 340 N ASP B 7 24.975 23.450 23.219 1.00 0.00 N ATOM 341 CA ASP B 7 25.208 23.698 24.640 1.00 0.00 C ATOM 342 C ASP B 7 24.139 22.963 25.470 1.00 0.00 C ATOM 343 O ASP B 7 24.438 22.425 26.535 1.00 0.00 O ATOM 344 CB ASP B 7 25.182 25.219 24.892 1.00 0.00 C ATOM 345 CG ASP B 7 23.792 25.860 24.751 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.185 25.702 23.672 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.352 26.494 25.737 1.00 0.00 O ATOM 0 H ASP B 7 24.061 23.785 22.914 1.00 0.00 H new ATOM 0 HA ASP B 7 26.184 23.318 24.943 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.560 25.416 25.895 1.00 0.00 H new ATOM 0 HB3 ASP B 7 25.865 25.703 24.194 1.00 0.00 H new ATOM 352 N SER B 8 22.909 22.904 24.936 1.00 0.00 N ATOM 353 CA SER B 8 21.711 22.305 25.511 1.00 0.00 C ATOM 354 C SER B 8 20.663 22.226 24.389 1.00 0.00 C ATOM 355 O SER B 8 20.979 21.666 23.342 1.00 0.00 O ATOM 356 CB SER B 8 21.268 23.060 26.777 1.00 0.00 C ATOM 357 OG SER B 8 21.001 24.426 26.529 1.00 0.00 O ATOM 0 H SER B 8 22.720 23.308 24.019 1.00 0.00 H new ATOM 0 HA SER B 8 21.887 21.291 25.871 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.374 22.587 27.184 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.046 22.977 27.536 1.00 0.00 H new ATOM 0 HG SER B 8 21.836 24.888 26.307 1.00 0.00 H new ATOM 363 N GLY B 9 19.453 22.783 24.562 1.00 0.00 N ATOM 364 CA GLY B 9 18.453 22.901 23.502 1.00 0.00 C ATOM 365 C GLY B 9 17.050 22.429 23.897 1.00 0.00 C ATOM 366 O GLY B 9 16.202 22.322 23.016 1.00 0.00 O ATOM 0 H GLY B 9 19.144 23.167 25.455 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.397 23.943 23.187 1.00 0.00 H new ATOM 0 HA3 GLY B 9 18.787 22.325 22.639 1.00 0.00 H new ATOM 370 N PHE B 10 16.800 22.130 25.180 1.00 0.00 N ATOM 371 CA PHE B 10 15.615 21.405 25.644 1.00 0.00 C ATOM 372 C PHE B 10 14.378 22.272 25.972 1.00 0.00 C ATOM 373 O PHE B 10 13.270 21.739 25.907 1.00 0.00 O ATOM 374 CB PHE B 10 16.010 20.474 26.807 1.00 0.00 C ATOM 375 CG PHE B 10 17.107 20.965 27.745 1.00 0.00 C ATOM 376 CD1 PHE B 10 16.997 22.217 28.376 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.253 20.177 27.975 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.019 22.686 29.216 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.275 20.641 28.823 1.00 0.00 C ATOM 380 CZ PHE B 10 19.161 21.899 29.441 1.00 0.00 C ATOM 0 H PHE B 10 17.431 22.392 25.937 1.00 0.00 H new ATOM 0 HA PHE B 10 15.269 20.815 24.795 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.118 20.278 27.402 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.327 19.520 26.385 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.118 22.823 28.213 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.347 19.213 27.498 1.00 0.00 H new ATOM 0 HE1 PHE B 10 17.928 23.652 29.690 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.148 20.030 29.000 1.00 0.00 H new ATOM 0 HZ PHE B 10 19.949 22.259 30.086 1.00 0.00 H new ATOM 390 N GLU B 11 14.520 23.580 26.245 1.00 0.00 N ATOM 391 CA GLU B 11 13.399 24.534 26.322 1.00 0.00 C ATOM 392 C GLU B 11 13.881 25.969 26.075 1.00 0.00 C ATOM 393 O GLU B 11 13.198 26.739 25.402 1.00 0.00 O ATOM 394 CB GLU B 11 12.559 24.393 27.612 1.00 0.00 C ATOM 395 CG GLU B 11 13.064 25.115 28.870 1.00 0.00 C ATOM 396 CD GLU B 11 14.375 24.545 29.404 1.00 0.00 C ATOM 397 OE1 GLU B 11 14.318 23.457 30.011 1.00 0.00 O ATOM 398 OE2 GLU B 11 15.417 25.204 29.194 1.00 0.00 O ATOM 0 H GLU B 11 15.428 24.011 26.421 1.00 0.00 H new ATOM 0 HA GLU B 11 12.710 24.278 25.517 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.552 24.753 27.399 1.00 0.00 H new ATOM 0 HB3 GLU B 11 12.475 23.331 27.844 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.200 26.173 28.644 1.00 0.00 H new ATOM 0 HG3 GLU B 11 12.303 25.051 29.648 1.00 0.00 H new ATOM 405 N VAL B 12 15.099 26.287 26.531 1.00 0.00 N ATOM 406 CA VAL B 12 16.001 27.208 25.858 1.00 0.00 C ATOM 407 C VAL B 12 16.527 26.481 24.610 1.00 0.00 C ATOM 408 O VAL B 12 16.837 25.294 24.688 1.00 0.00 O ATOM 409 CB VAL B 12 17.127 27.629 26.837 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.113 26.500 27.196 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.908 28.827 26.283 1.00 0.00 C ATOM 0 H VAL B 12 15.484 25.901 27.393 1.00 0.00 H new ATOM 0 HA VAL B 12 15.507 28.128 25.547 1.00 0.00 H new ATOM 0 HB VAL B 12 16.614 27.900 27.760 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.867 26.881 27.885 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.571 25.680 27.668 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.599 26.139 26.289 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.693 29.106 26.986 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.356 28.558 25.326 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.231 29.669 26.143 1.00 0.00 H new ATOM 421 N ARG B 13 16.629 27.174 23.469 1.00 0.00 N ATOM 422 CA ARG B 13 17.253 26.627 22.260 1.00 0.00 C ATOM 423 C ARG B 13 18.789 26.751 22.330 1.00 0.00 C ATOM 424 O ARG B 13 19.332 27.253 23.314 1.00 0.00 O ATOM 425 CB ARG B 13 16.603 27.236 20.998 1.00 0.00 C ATOM 426 CG ARG B 13 16.556 28.765 20.884 1.00 0.00 C ATOM 427 CD ARG B 13 17.951 29.358 20.701 1.00 0.00 C ATOM 428 NE ARG B 13 17.901 30.779 20.343 1.00 0.00 N ATOM 429 CZ ARG B 13 17.816 31.268 19.097 1.00 0.00 C ATOM 430 NH1 ARG B 13 17.732 30.481 18.024 1.00 0.00 N ATOM 431 NH2 ARG B 13 17.814 32.584 18.912 1.00 0.00 N ATOM 0 H ARG B 13 16.282 28.127 23.359 1.00 0.00 H new ATOM 0 HA ARG B 13 17.064 25.556 22.193 1.00 0.00 H new ATOM 0 HB2 ARG B 13 17.136 26.852 20.128 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.580 26.864 20.935 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.926 29.048 20.041 1.00 0.00 H new ATOM 0 HG3 ARG B 13 16.097 29.183 21.780 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.521 29.236 21.622 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.480 28.807 19.924 1.00 0.00 H new ATOM 0 HE ARG B 13 17.934 31.454 21.107 1.00 0.00 H new ATOM 0 HH11 ARG B 13 17.731 29.467 18.134 1.00 0.00 H new ATOM 0 HH12 ARG B 13 17.669 30.893 17.093 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.877 33.212 19.713 1.00 0.00 H new ATOM 0 HH22 ARG B 13 17.750 32.966 17.969 1.00 0.00 H new ATOM 445 N HIS B 14 19.493 26.294 21.287 1.00 0.00 N ATOM 446 CA HIS B 14 20.947 26.370 21.175 1.00 0.00 C ATOM 447 C HIS B 14 21.418 27.824 21.185 1.00 0.00 C ATOM 448 O HIS B 14 20.896 28.652 20.439 1.00 0.00 O ATOM 449 CB HIS B 14 21.434 25.733 19.865 1.00 0.00 C ATOM 450 CG HIS B 14 21.456 24.227 19.790 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.039 23.510 18.774 1.00 0.00 N ATOM 452 CD2 HIS B 14 21.064 23.323 20.741 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.034 22.217 19.127 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.437 22.038 20.319 1.00 0.00 N ATOM 0 H HIS B 14 19.053 25.851 20.480 1.00 0.00 H new ATOM 0 HA HIS B 14 21.358 25.832 22.029 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.802 26.101 19.057 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.444 26.094 19.670 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.410 23.894 17.905 1.00 0.00 H new ATOM 0 HD2 HIS B 14 20.553 23.560 21.662 1.00 0.00 H new ATOM 0 HE1 HIS B 14 22.455 21.421 18.531 1.00 0.00 H new ATOM 462 N GLN B 15 22.447 28.108 21.989 1.00 0.00 N ATOM 463 CA GLN B 15 23.113 29.404 22.051 1.00 0.00 C ATOM 464 C GLN B 15 24.610 29.171 22.270 1.00 0.00 C ATOM 465 O GLN B 15 25.008 28.267 23.006 1.00 0.00 O ATOM 466 CB GLN B 15 22.510 30.276 23.168 1.00 0.00 C ATOM 467 CG GLN B 15 21.028 30.616 22.927 1.00 0.00 C ATOM 468 CD GLN B 15 20.451 31.519 24.010 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.235 32.704 23.784 1.00 0.00 O ATOM 470 NE2 GLN B 15 20.191 30.971 25.194 1.00 0.00 N ATOM 0 H GLN B 15 22.847 27.422 22.630 1.00 0.00 H new ATOM 0 HA GLN B 15 22.966 29.942 21.115 1.00 0.00 H new ATOM 0 HB2 GLN B 15 22.608 29.756 24.121 1.00 0.00 H new ATOM 0 HB3 GLN B 15 23.081 31.201 23.249 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.924 31.105 21.958 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.450 29.693 22.882 1.00 0.00 H new ATOM 0 HE21 GLN B 15 20.382 29.981 25.351 1.00 0.00 H new ATOM 0 HE22 GLN B 15 19.801 31.540 25.945 1.00 0.00 H new ATOM 479 N LYS B 16 25.436 29.995 21.614 1.00 0.00 N ATOM 480 CA LYS B 16 26.889 29.889 21.648 1.00 0.00 C ATOM 481 C LYS B 16 27.424 30.398 22.992 1.00 0.00 C ATOM 482 O LYS B 16 27.223 31.555 23.354 1.00 0.00 O ATOM 483 CB LYS B 16 27.457 30.678 20.461 1.00 0.00 C ATOM 484 CG LYS B 16 28.989 30.611 20.363 1.00 0.00 C ATOM 485 CD LYS B 16 29.522 31.279 19.088 1.00 0.00 C ATOM 486 CE LYS B 16 29.155 32.762 19.017 1.00 0.00 C ATOM 487 NZ LYS B 16 29.733 33.400 17.826 1.00 0.00 N ATOM 0 H LYS B 16 25.101 30.766 21.036 1.00 0.00 H new ATOM 0 HA LYS B 16 27.204 28.849 21.558 1.00 0.00 H new ATOM 0 HB2 LYS B 16 27.024 30.294 19.538 1.00 0.00 H new ATOM 0 HB3 LYS B 16 27.151 31.721 20.547 1.00 0.00 H new ATOM 0 HG2 LYS B 16 29.428 31.096 21.235 1.00 0.00 H new ATOM 0 HG3 LYS B 16 29.307 29.569 20.384 1.00 0.00 H new ATOM 0 HD2 LYS B 16 30.606 31.172 19.050 1.00 0.00 H new ATOM 0 HD3 LYS B 16 29.120 30.765 18.215 1.00 0.00 H new ATOM 0 HE2 LYS B 16 28.070 32.870 18.999 1.00 0.00 H new ATOM 0 HE3 LYS B 16 29.511 33.270 19.913 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 29.466 34.405 17.807 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 30.769 33.317 17.856 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 29.373 32.930 16.971 1.00 0.00 H new HETATM 501 N NH2 B 17 28.134 29.538 23.724 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.496 20.111 21.170 1.00 0.00 ZN