USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 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 Single : A 8 SER OG : rot 128:sc= 1.53 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -80:sc= 0.361 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ -170:sc= -1.34! (180deg=-1.48!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.305 13.498 23.504 1.00 0.00 C HETATM 2 O ACE A 0 31.412 12.532 24.260 1.00 0.00 O HETATM 3 CH3 ACE A 0 32.580 14.248 23.147 1.00 0.00 C HETATM 0 H1 ACE A 0 32.732 14.215 22.068 1.00 0.00 H new HETATM 0 H2 ACE A 0 32.494 15.286 23.470 1.00 0.00 H new HETATM 0 H3 ACE A 0 33.429 13.781 23.647 1.00 0.00 H new ATOM 7 N ASP A 1 30.157 13.959 22.962 1.00 0.00 N ATOM 8 CA ASP A 1 28.797 13.378 22.952 1.00 0.00 C ATOM 9 C ASP A 1 27.755 14.394 23.453 1.00 0.00 C ATOM 10 O ASP A 1 27.974 15.088 24.446 1.00 0.00 O ATOM 11 CB ASP A 1 28.689 12.047 23.729 1.00 0.00 C ATOM 12 CG ASP A 1 27.357 11.298 23.648 1.00 0.00 C ATOM 13 OD1 ASP A 1 26.591 11.503 22.683 1.00 0.00 O ATOM 14 OD2 ASP A 1 27.147 10.476 24.570 1.00 0.00 O ATOM 0 H ASP A 1 30.162 14.849 22.464 1.00 0.00 H new ATOM 0 HA ASP A 1 28.582 13.139 21.910 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.474 11.381 23.370 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.899 12.250 24.779 1.00 0.00 H new ATOM 19 N ALA A 2 26.588 14.403 22.793 1.00 0.00 N ATOM 20 CA ALA A 2 25.354 15.062 23.214 1.00 0.00 C ATOM 21 C ALA A 2 24.106 14.462 22.536 1.00 0.00 C ATOM 22 O ALA A 2 22.999 14.814 22.941 1.00 0.00 O ATOM 23 CB ALA A 2 25.430 16.575 22.970 1.00 0.00 C ATOM 0 H ALA A 2 26.479 13.921 21.900 1.00 0.00 H new ATOM 0 HA ALA A 2 25.252 14.886 24.285 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.499 17.043 23.292 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.261 16.994 23.537 1.00 0.00 H new ATOM 0 HB3 ALA A 2 25.583 16.765 21.908 1.00 0.00 H new ATOM 29 N GLU A 3 24.264 13.587 21.522 1.00 0.00 N ATOM 30 CA GLU A 3 23.202 13.140 20.609 1.00 0.00 C ATOM 31 C GLU A 3 22.124 12.264 21.256 1.00 0.00 C ATOM 32 O GLU A 3 21.080 12.048 20.641 1.00 0.00 O ATOM 33 CB GLU A 3 23.766 12.422 19.369 1.00 0.00 C ATOM 34 CG GLU A 3 24.869 13.185 18.625 1.00 0.00 C ATOM 35 CD GLU A 3 26.253 12.803 19.139 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.766 11.760 18.676 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.772 13.556 19.989 1.00 0.00 O ATOM 0 H GLU A 3 25.166 13.160 21.312 1.00 0.00 H new ATOM 0 HA GLU A 3 22.715 14.068 20.308 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.159 11.453 19.676 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.947 12.229 18.676 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.804 12.973 17.558 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.717 14.258 18.747 1.00 0.00 H new ATOM 44 N PHE A 4 22.347 11.804 22.495 1.00 0.00 N ATOM 45 CA PHE A 4 21.352 11.135 23.329 1.00 0.00 C ATOM 46 C PHE A 4 20.059 11.954 23.479 1.00 0.00 C ATOM 47 O PHE A 4 18.981 11.369 23.572 1.00 0.00 O ATOM 48 CB PHE A 4 21.983 10.830 24.697 1.00 0.00 C ATOM 49 CG PHE A 4 22.837 11.936 25.308 1.00 0.00 C ATOM 50 CD1 PHE A 4 22.247 13.055 25.922 1.00 0.00 C ATOM 51 CD2 PHE A 4 24.240 11.833 25.276 1.00 0.00 C ATOM 52 CE1 PHE A 4 23.042 14.048 26.514 1.00 0.00 C ATOM 53 CE2 PHE A 4 25.041 12.819 25.879 1.00 0.00 C ATOM 54 CZ PHE A 4 24.441 13.924 26.504 1.00 0.00 C ATOM 0 H PHE A 4 23.254 11.892 22.954 1.00 0.00 H new ATOM 0 HA PHE A 4 21.058 10.206 22.841 1.00 0.00 H new ATOM 0 HB2 PHE A 4 21.183 10.589 25.397 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.600 9.937 24.598 1.00 0.00 H new ATOM 0 HD1 PHE A 4 21.171 13.151 25.938 1.00 0.00 H new ATOM 0 HD2 PHE A 4 24.705 10.991 24.785 1.00 0.00 H new ATOM 0 HE1 PHE A 4 22.579 14.907 26.977 1.00 0.00 H new ATOM 0 HE2 PHE A 4 26.117 12.726 25.861 1.00 0.00 H new ATOM 0 HZ PHE A 4 25.054 14.677 26.976 1.00 0.00 H new ATOM 64 N GLY A 5 20.167 13.292 23.464 1.00 0.00 N ATOM 65 CA GLY A 5 19.053 14.222 23.345 1.00 0.00 C ATOM 66 C GLY A 5 19.203 15.147 22.138 1.00 0.00 C ATOM 67 O GLY A 5 18.209 15.744 21.725 1.00 0.00 O ATOM 0 H GLY A 5 21.068 13.764 23.538 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.122 13.662 23.259 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.982 14.820 24.253 1.00 0.00 H new ATOM 71 N HIS A 6 20.423 15.287 21.588 1.00 0.00 N ATOM 72 CA HIS A 6 20.700 16.225 20.516 1.00 0.00 C ATOM 73 C HIS A 6 20.390 15.607 19.146 1.00 0.00 C ATOM 74 O HIS A 6 21.205 14.899 18.559 1.00 0.00 O ATOM 75 CB HIS A 6 22.115 16.831 20.617 1.00 0.00 C ATOM 76 CG HIS A 6 22.425 17.863 19.560 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.440 19.248 19.755 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.792 17.593 18.273 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.818 19.767 18.574 1.00 0.00 C ATOM 80 NE2 HIS A 6 23.030 18.800 17.671 1.00 0.00 N ATOM 0 H HIS A 6 21.236 14.747 21.883 1.00 0.00 H new ATOM 0 HA HIS A 6 20.023 17.072 20.630 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.233 17.288 21.600 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.848 16.027 20.549 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.878 16.617 17.818 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.935 20.823 18.379 1.00 0.00 H new ATOM 0 HE2 HIS A 6 23.319 18.939 16.703 1.00 0.00 H new ATOM 88 N ASP A 7 19.218 15.969 18.615 1.00 0.00 N ATOM 89 CA ASP A 7 18.951 15.984 17.186 1.00 0.00 C ATOM 90 C ASP A 7 19.637 17.217 16.577 1.00 0.00 C ATOM 91 O ASP A 7 20.738 17.095 16.048 1.00 0.00 O ATOM 92 CB ASP A 7 17.438 15.866 16.915 1.00 0.00 C ATOM 93 CG ASP A 7 16.505 16.929 17.495 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.877 17.614 18.479 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.392 17.020 16.950 1.00 0.00 O ATOM 0 H ASP A 7 18.421 16.263 19.180 1.00 0.00 H new ATOM 0 HA ASP A 7 19.378 15.114 16.687 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.295 15.855 15.834 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.109 14.897 17.290 1.00 0.00 H new ATOM 100 N SER A 8 19.041 18.409 16.700 1.00 0.00 N ATOM 101 CA SER A 8 19.658 19.683 16.351 1.00 0.00 C ATOM 102 C SER A 8 19.191 20.790 17.304 1.00 0.00 C ATOM 103 O SER A 8 20.029 21.365 17.999 1.00 0.00 O ATOM 104 CB SER A 8 19.383 20.003 14.881 1.00 0.00 C ATOM 105 OG SER A 8 18.010 20.100 14.603 1.00 0.00 O ATOM 0 H SER A 8 18.090 18.511 17.055 1.00 0.00 H new ATOM 0 HA SER A 8 20.739 19.615 16.471 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.871 20.941 14.619 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.824 19.228 14.254 1.00 0.00 H new ATOM 0 HG SER A 8 17.827 20.950 14.151 1.00 0.00 H new ATOM 111 N GLY A 9 17.879 21.045 17.397 1.00 0.00 N ATOM 112 CA GLY A 9 17.295 21.940 18.389 1.00 0.00 C ATOM 113 C GLY A 9 17.419 23.427 18.030 1.00 0.00 C ATOM 114 O GLY A 9 17.493 24.244 18.942 1.00 0.00 O ATOM 0 H GLY A 9 17.189 20.626 16.774 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.241 21.692 18.512 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.778 21.766 19.351 1.00 0.00 H new ATOM 118 N PHE A 10 17.461 23.778 16.735 1.00 0.00 N ATOM 119 CA PHE A 10 17.862 25.098 16.228 1.00 0.00 C ATOM 120 C PHE A 10 16.923 26.275 16.549 1.00 0.00 C ATOM 121 O PHE A 10 17.386 27.409 16.525 1.00 0.00 O ATOM 122 CB PHE A 10 18.090 25.011 14.708 1.00 0.00 C ATOM 123 CG PHE A 10 17.049 24.220 13.936 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.750 24.728 13.751 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.377 22.948 13.430 1.00 0.00 C ATOM 126 CE1 PHE A 10 14.771 23.948 13.112 1.00 0.00 C ATOM 127 CE2 PHE A 10 16.403 22.178 12.773 1.00 0.00 C ATOM 128 CZ PHE A 10 15.097 22.670 12.627 1.00 0.00 C ATOM 0 H PHE A 10 17.209 23.130 15.989 1.00 0.00 H new ATOM 0 HA PHE A 10 18.778 25.335 16.769 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.125 26.023 14.305 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.068 24.563 14.530 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.505 25.720 14.101 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.379 22.563 13.547 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.768 24.331 12.994 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.660 21.206 12.380 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.343 22.067 12.142 1.00 0.00 H new ATOM 138 N GLU A 11 15.640 26.047 16.847 1.00 0.00 N ATOM 139 CA GLU A 11 14.654 27.104 17.095 1.00 0.00 C ATOM 140 C GLU A 11 13.455 26.478 17.799 1.00 0.00 C ATOM 141 O GLU A 11 13.124 26.865 18.919 1.00 0.00 O ATOM 142 CB GLU A 11 14.266 27.809 15.782 1.00 0.00 C ATOM 143 CG GLU A 11 13.193 28.886 15.995 1.00 0.00 C ATOM 144 CD GLU A 11 13.034 29.763 14.754 1.00 0.00 C ATOM 145 OE1 GLU A 11 13.971 30.545 14.483 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.973 29.646 14.105 1.00 0.00 O ATOM 0 H GLU A 11 15.251 25.107 16.924 1.00 0.00 H new ATOM 0 HA GLU A 11 15.074 27.877 17.738 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.153 28.265 15.341 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.900 27.070 15.070 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.241 28.412 16.233 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.462 29.507 16.850 1.00 0.00 H new ATOM 153 N VAL A 12 12.898 25.421 17.196 1.00 0.00 N ATOM 154 CA VAL A 12 12.327 24.340 17.980 1.00 0.00 C ATOM 155 C VAL A 12 13.499 23.712 18.736 1.00 0.00 C ATOM 156 O VAL A 12 14.502 23.358 18.122 1.00 0.00 O ATOM 157 CB VAL A 12 11.539 23.344 17.098 1.00 0.00 C ATOM 158 CG1 VAL A 12 12.369 22.698 15.976 1.00 0.00 C ATOM 159 CG2 VAL A 12 10.894 22.251 17.960 1.00 0.00 C ATOM 0 H VAL A 12 12.835 25.299 16.185 1.00 0.00 H new ATOM 0 HA VAL A 12 11.580 24.697 18.689 1.00 0.00 H new ATOM 0 HB VAL A 12 10.771 23.941 16.606 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.740 22.014 15.406 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.753 23.474 15.314 1.00 0.00 H new ATOM 0 HG13 VAL A 12 13.203 22.147 16.411 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.344 21.560 17.321 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.670 21.707 18.499 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.209 22.708 18.674 1.00 0.00 H new ATOM 169 N ARG A 13 13.377 23.609 20.063 1.00 0.00 N ATOM 170 CA ARG A 13 14.382 23.013 20.942 1.00 0.00 C ATOM 171 C ARG A 13 14.551 21.509 20.670 1.00 0.00 C ATOM 172 O ARG A 13 13.825 20.968 19.844 1.00 0.00 O ATOM 173 CB ARG A 13 14.013 23.335 22.402 1.00 0.00 C ATOM 174 CG ARG A 13 12.599 22.958 22.882 1.00 0.00 C ATOM 175 CD ARG A 13 12.307 21.455 22.830 1.00 0.00 C ATOM 176 NE ARG A 13 11.021 21.107 23.446 1.00 0.00 N ATOM 177 CZ ARG A 13 10.787 20.953 24.759 1.00 0.00 C ATOM 178 NH1 ARG A 13 11.716 21.193 25.686 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.589 20.532 25.160 1.00 0.00 N ATOM 0 H ARG A 13 12.556 23.947 20.566 1.00 0.00 H new ATOM 0 HA ARG A 13 15.361 23.446 20.738 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.732 22.832 23.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.144 24.407 22.553 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.468 23.309 23.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.866 23.482 22.269 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.309 21.124 21.791 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.107 20.916 23.338 1.00 0.00 H new ATOM 0 HE ARG A 13 10.230 20.969 22.817 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.646 21.506 25.407 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.496 21.063 26.674 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.863 20.331 24.473 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.398 20.411 26.155 1.00 0.00 H new ATOM 193 N HIS A 14 15.474 20.829 21.370 1.00 0.00 N ATOM 194 CA HIS A 14 15.749 19.392 21.245 1.00 0.00 C ATOM 195 C HIS A 14 14.466 18.550 21.168 1.00 0.00 C ATOM 196 O HIS A 14 13.539 18.751 21.954 1.00 0.00 O ATOM 197 CB HIS A 14 16.506 18.879 22.477 1.00 0.00 C ATOM 198 CG HIS A 14 17.992 19.112 22.590 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.846 18.301 23.300 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.762 20.081 22.009 1.00 0.00 C ATOM 201 CE1 HIS A 14 20.096 18.741 23.120 1.00 0.00 C ATOM 202 NE2 HIS A 14 20.100 19.828 22.337 1.00 0.00 N ATOM 0 H HIS A 14 16.069 21.283 22.063 1.00 0.00 H new ATOM 0 HA HIS A 14 16.328 19.287 20.328 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.039 19.324 23.355 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.339 17.804 22.538 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.572 17.499 23.868 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.401 20.899 21.403 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.977 18.285 23.546 1.00 0.00 H new ATOM 210 N GLN A 15 14.455 17.559 20.271 1.00 0.00 N ATOM 211 CA GLN A 15 13.372 16.595 20.117 1.00 0.00 C ATOM 212 C GLN A 15 13.950 15.185 19.933 1.00 0.00 C ATOM 213 O GLN A 15 15.067 15.004 19.447 1.00 0.00 O ATOM 214 CB GLN A 15 12.459 16.988 18.939 1.00 0.00 C ATOM 215 CG GLN A 15 11.645 18.267 19.195 1.00 0.00 C ATOM 216 CD GLN A 15 10.780 18.691 18.006 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.557 18.722 18.109 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.396 19.051 16.878 1.00 0.00 N ATOM 0 H GLN A 15 15.222 17.405 19.616 1.00 0.00 H new ATOM 0 HA GLN A 15 12.761 16.598 21.020 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.070 17.128 18.047 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.774 16.166 18.731 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.004 18.112 20.063 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.328 19.079 19.444 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.414 19.016 16.819 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.849 19.361 16.075 1.00 0.00 H new ATOM 227 N LYS A 16 13.150 14.190 20.333 1.00 0.00 N ATOM 228 CA LYS A 16 13.443 12.754 20.309 1.00 0.00 C ATOM 229 C LYS A 16 12.184 11.918 20.616 1.00 0.00 C ATOM 230 O LYS A 16 12.270 10.703 20.778 1.00 0.00 O ATOM 231 CB LYS A 16 14.617 12.396 21.248 1.00 0.00 C ATOM 232 CG LYS A 16 14.382 12.838 22.701 1.00 0.00 C ATOM 233 CD LYS A 16 15.238 12.035 23.684 1.00 0.00 C ATOM 234 CE LYS A 16 14.971 12.533 25.103 1.00 0.00 C ATOM 235 NZ LYS A 16 15.584 11.655 26.112 1.00 0.00 N ATOM 0 H LYS A 16 12.220 14.380 20.706 1.00 0.00 H new ATOM 0 HA LYS A 16 13.759 12.501 19.297 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.778 11.318 21.224 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.528 12.863 20.875 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.613 13.899 22.800 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.328 12.716 22.952 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.002 10.974 23.608 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.294 12.145 23.440 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.363 13.544 25.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.896 12.588 25.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.382 12.025 27.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.191 10.696 26.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.613 11.623 25.965 1.00 0.00 H new HETATM 249 N NH2 A 17 11.005 12.543 20.711 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.244 11.937 18.234 1.00 0.00 C HETATM 254 O ACE B 0 30.882 11.933 19.286 1.00 0.00 O HETATM 255 CH3 ACE B 0 30.256 10.700 17.350 1.00 0.00 C HETATM 0 H1 ACE B 0 29.239 10.326 17.233 1.00 0.00 H new HETATM 0 H2 ACE B 0 30.663 10.956 16.372 1.00 0.00 H new HETATM 0 H3 ACE B 0 30.875 9.930 17.810 1.00 0.00 H new ATOM 259 N ASP B 1 29.534 12.988 17.799 1.00 0.00 N ATOM 260 CA ASP B 1 29.479 14.265 18.505 1.00 0.00 C ATOM 261 C ASP B 1 28.358 15.188 17.996 1.00 0.00 C ATOM 262 O ASP B 1 27.638 14.886 17.045 1.00 0.00 O ATOM 263 CB ASP B 1 30.849 14.976 18.436 1.00 0.00 C ATOM 264 CG ASP B 1 31.306 15.566 19.773 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.448 16.038 20.551 1.00 0.00 O ATOM 266 OD2 ASP B 1 32.536 15.566 19.986 1.00 0.00 O ATOM 0 H ASP B 1 28.981 12.970 16.942 1.00 0.00 H new ATOM 0 HA ASP B 1 29.242 14.040 19.545 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.599 14.266 18.087 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.797 15.774 17.696 1.00 0.00 H new ATOM 271 N ALA B 2 28.267 16.345 18.656 1.00 0.00 N ATOM 272 CA ALA B 2 27.329 17.438 18.448 1.00 0.00 C ATOM 273 C ALA B 2 27.802 18.702 19.186 1.00 0.00 C ATOM 274 O ALA B 2 27.333 19.788 18.853 1.00 0.00 O ATOM 275 CB ALA B 2 25.947 17.005 18.933 1.00 0.00 C ATOM 0 H ALA B 2 28.910 16.554 19.419 1.00 0.00 H new ATOM 0 HA ALA B 2 27.276 17.678 17.386 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.237 17.818 18.781 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.622 16.130 18.371 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.994 16.758 19.994 1.00 0.00 H new ATOM 281 N GLU B 3 28.728 18.563 20.155 1.00 0.00 N ATOM 282 CA GLU B 3 29.236 19.609 21.047 1.00 0.00 C ATOM 283 C GLU B 3 30.044 20.711 20.343 1.00 0.00 C ATOM 284 O GLU B 3 30.250 21.764 20.944 1.00 0.00 O ATOM 285 CB GLU B 3 30.052 18.962 22.178 1.00 0.00 C ATOM 286 CG GLU B 3 29.181 18.061 23.073 1.00 0.00 C ATOM 287 CD GLU B 3 29.944 17.555 24.296 1.00 0.00 C ATOM 288 OE1 GLU B 3 31.023 16.960 24.096 1.00 0.00 O ATOM 289 OE2 GLU B 3 29.441 17.772 25.420 1.00 0.00 O ATOM 0 H GLU B 3 29.164 17.660 20.342 1.00 0.00 H new ATOM 0 HA GLU B 3 28.364 20.122 21.453 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.863 18.373 21.749 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.512 19.742 22.786 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.302 18.616 23.399 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.824 17.211 22.492 1.00 0.00 H new ATOM 296 N PHE B 4 30.445 20.516 19.075 1.00 0.00 N ATOM 297 CA PHE B 4 30.953 21.588 18.208 1.00 0.00 C ATOM 298 C PHE B 4 29.946 22.737 18.080 1.00 0.00 C ATOM 299 O PHE B 4 30.340 23.898 17.989 1.00 0.00 O ATOM 300 CB PHE B 4 31.250 21.041 16.802 1.00 0.00 C ATOM 301 CG PHE B 4 30.192 20.135 16.194 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.147 20.680 15.426 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.267 18.741 16.376 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.184 19.836 14.845 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.319 17.898 15.773 1.00 0.00 C ATOM 306 CZ PHE B 4 28.273 18.445 15.013 1.00 0.00 C ATOM 0 H PHE B 4 30.425 19.603 18.622 1.00 0.00 H new ATOM 0 HA PHE B 4 31.866 21.967 18.668 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.403 21.887 16.131 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.190 20.491 16.841 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.084 21.749 15.282 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.056 18.319 16.981 1.00 0.00 H new ATOM 0 HE1 PHE B 4 27.374 20.259 14.268 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.395 16.828 15.894 1.00 0.00 H new ATOM 0 HZ PHE B 4 27.538 17.797 14.558 1.00 0.00 H new ATOM 316 N GLY B 5 28.653 22.391 18.075 1.00 0.00 N ATOM 317 CA GLY B 5 27.529 23.301 18.072 1.00 0.00 C ATOM 318 C GLY B 5 26.481 22.798 19.056 1.00 0.00 C ATOM 319 O GLY B 5 25.348 22.538 18.653 1.00 0.00 O ATOM 0 H GLY B 5 28.360 21.414 18.073 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.855 24.303 18.349 1.00 0.00 H new ATOM 0 HA3 GLY B 5 27.103 23.370 17.071 1.00 0.00 H new ATOM 323 N HIS B 6 26.870 22.652 20.331 1.00 0.00 N ATOM 324 CA HIS B 6 25.990 22.297 21.439 1.00 0.00 C ATOM 325 C HIS B 6 26.654 22.589 22.786 1.00 0.00 C ATOM 326 O HIS B 6 27.804 22.223 23.027 1.00 0.00 O ATOM 327 CB HIS B 6 25.541 20.819 21.356 1.00 0.00 C ATOM 328 CG HIS B 6 24.827 20.314 22.583 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.443 20.247 22.749 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.436 19.893 23.731 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.264 19.790 24.001 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.439 19.572 24.614 1.00 0.00 N ATOM 0 H HIS B 6 27.839 22.783 20.622 1.00 0.00 H new ATOM 0 HA HIS B 6 25.099 22.919 21.359 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.885 20.700 20.494 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.417 20.195 21.178 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.499 19.826 23.908 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.299 19.620 24.455 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.566 19.229 25.566 1.00 0.00 H new ATOM 340 N ASP B 7 25.844 23.155 23.689 1.00 0.00 N ATOM 341 CA ASP B 7 26.031 23.103 25.136 1.00 0.00 C ATOM 342 C ASP B 7 24.722 22.705 25.839 1.00 0.00 C ATOM 343 O ASP B 7 24.763 22.076 26.897 1.00 0.00 O ATOM 344 CB ASP B 7 26.522 24.464 25.653 1.00 0.00 C ATOM 345 CG ASP B 7 25.480 25.579 25.519 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.295 26.070 24.384 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.866 25.911 26.557 1.00 0.00 O ATOM 0 H ASP B 7 25.012 23.679 23.418 1.00 0.00 H new ATOM 0 HA ASP B 7 26.783 22.347 25.361 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.805 24.365 26.701 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.421 24.749 25.106 1.00 0.00 H new ATOM 352 N SER B 8 23.572 23.038 25.233 1.00 0.00 N ATOM 353 CA SER B 8 22.238 22.778 25.753 1.00 0.00 C ATOM 354 C SER B 8 21.236 22.852 24.595 1.00 0.00 C ATOM 355 O SER B 8 21.421 22.161 23.595 1.00 0.00 O ATOM 356 CB SER B 8 21.920 23.698 26.949 1.00 0.00 C ATOM 357 OG SER B 8 21.928 25.070 26.614 1.00 0.00 O ATOM 0 H SER B 8 23.555 23.515 24.331 1.00 0.00 H new ATOM 0 HA SER B 8 22.168 21.771 26.165 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.942 23.435 27.351 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.649 23.520 27.740 1.00 0.00 H new ATOM 0 HG SER B 8 22.852 25.394 26.583 1.00 0.00 H new ATOM 363 N GLY B 9 20.168 23.646 24.717 1.00 0.00 N ATOM 364 CA GLY B 9 19.087 23.668 23.752 1.00 0.00 C ATOM 365 C GLY B 9 18.024 22.621 24.072 1.00 0.00 C ATOM 366 O GLY B 9 17.266 22.275 23.172 1.00 0.00 O ATOM 0 H GLY B 9 20.037 24.292 25.496 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.631 24.658 23.739 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.486 23.488 22.754 1.00 0.00 H new ATOM 370 N PHE B 10 17.942 22.142 25.326 1.00 0.00 N ATOM 371 CA PHE B 10 16.960 21.149 25.750 1.00 0.00 C ATOM 372 C PHE B 10 15.578 21.770 26.009 1.00 0.00 C ATOM 373 O PHE B 10 14.679 21.488 25.219 1.00 0.00 O ATOM 374 CB PHE B 10 17.479 20.267 26.901 1.00 0.00 C ATOM 375 CG PHE B 10 18.681 20.751 27.689 1.00 0.00 C ATOM 376 CD1 PHE B 10 18.535 21.784 28.628 1.00 0.00 C ATOM 377 CD2 PHE B 10 19.933 20.126 27.526 1.00 0.00 C ATOM 378 CE1 PHE B 10 19.623 22.176 29.423 1.00 0.00 C ATOM 379 CE2 PHE B 10 21.022 20.514 28.324 1.00 0.00 C ATOM 380 CZ PHE B 10 20.864 21.530 29.280 1.00 0.00 C ATOM 0 H PHE B 10 18.566 22.442 26.075 1.00 0.00 H new ATOM 0 HA PHE B 10 16.812 20.465 24.914 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.658 20.119 27.603 1.00 0.00 H new ATOM 0 HB3 PHE B 10 17.724 19.289 26.487 1.00 0.00 H new ATOM 0 HD1 PHE B 10 17.582 22.279 28.739 1.00 0.00 H new ATOM 0 HD2 PHE B 10 20.056 19.348 26.787 1.00 0.00 H new ATOM 0 HE1 PHE B 10 19.507 22.972 30.143 1.00 0.00 H new ATOM 0 HE2 PHE B 10 21.980 20.031 28.202 1.00 0.00 H new ATOM 0 HZ PHE B 10 21.696 21.816 29.906 1.00 0.00 H new ATOM 390 N GLU B 11 15.386 22.596 27.057 1.00 0.00 N ATOM 391 CA GLU B 11 14.124 23.325 27.273 1.00 0.00 C ATOM 392 C GLU B 11 14.149 24.689 26.571 1.00 0.00 C ATOM 393 O GLU B 11 13.226 25.014 25.828 1.00 0.00 O ATOM 394 CB GLU B 11 13.732 23.409 28.763 1.00 0.00 C ATOM 395 CG GLU B 11 14.452 24.440 29.649 1.00 0.00 C ATOM 396 CD GLU B 11 15.932 24.125 29.849 1.00 0.00 C ATOM 397 OE1 GLU B 11 16.223 23.250 30.693 1.00 0.00 O ATOM 398 OE2 GLU B 11 16.755 24.752 29.147 1.00 0.00 O ATOM 0 H GLU B 11 16.094 22.774 27.769 1.00 0.00 H new ATOM 0 HA GLU B 11 13.326 22.747 26.807 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.663 23.615 28.814 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.888 22.425 29.204 1.00 0.00 H new ATOM 0 HG2 GLU B 11 14.354 25.428 29.200 1.00 0.00 H new ATOM 0 HG3 GLU B 11 13.961 24.482 30.621 1.00 0.00 H new ATOM 405 N VAL B 12 15.259 25.423 26.719 1.00 0.00 N ATOM 406 CA VAL B 12 15.694 26.469 25.801 1.00 0.00 C ATOM 407 C VAL B 12 15.969 25.828 24.432 1.00 0.00 C ATOM 408 O VAL B 12 16.101 24.614 24.352 1.00 0.00 O ATOM 409 CB VAL B 12 16.932 27.167 26.415 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.215 26.318 26.334 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.174 28.551 25.796 1.00 0.00 C ATOM 0 H VAL B 12 15.895 25.297 27.507 1.00 0.00 H new ATOM 0 HA VAL B 12 14.933 27.234 25.650 1.00 0.00 H new ATOM 0 HB VAL B 12 16.695 27.292 27.472 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.043 26.867 26.782 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.066 25.382 26.872 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.444 26.104 25.290 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.052 29.006 26.255 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.338 28.446 24.724 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.304 29.184 25.970 1.00 0.00 H new ATOM 421 N ARG B 13 16.077 26.617 23.360 1.00 0.00 N ATOM 422 CA ARG B 13 16.605 26.152 22.077 1.00 0.00 C ATOM 423 C ARG B 13 18.097 26.489 21.956 1.00 0.00 C ATOM 424 O ARG B 13 18.653 27.213 22.782 1.00 0.00 O ATOM 425 CB ARG B 13 15.768 26.707 20.909 1.00 0.00 C ATOM 426 CG ARG B 13 15.640 28.236 20.819 1.00 0.00 C ATOM 427 CD ARG B 13 14.528 28.822 21.704 1.00 0.00 C ATOM 428 NE ARG B 13 14.189 30.195 21.299 1.00 0.00 N ATOM 429 CZ ARG B 13 13.310 30.538 20.339 1.00 0.00 C ATOM 430 NH1 ARG B 13 12.605 29.633 19.654 1.00 0.00 N ATOM 431 NH2 ARG B 13 13.130 31.826 20.049 1.00 0.00 N ATOM 0 H ARG B 13 15.800 27.599 23.358 1.00 0.00 H new ATOM 0 HA ARG B 13 16.523 25.066 22.029 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.203 26.346 19.977 1.00 0.00 H new ATOM 0 HB3 ARG B 13 14.765 26.285 20.978 1.00 0.00 H new ATOM 0 HG2 ARG B 13 16.591 28.687 21.101 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.450 28.514 19.782 1.00 0.00 H new ATOM 0 HD2 ARG B 13 13.640 28.192 21.641 1.00 0.00 H new ATOM 0 HD3 ARG B 13 14.849 28.817 22.746 1.00 0.00 H new ATOM 0 HE ARG B 13 14.662 30.954 21.789 1.00 0.00 H new ATOM 0 HH11 ARG B 13 12.723 28.639 19.851 1.00 0.00 H new ATOM 0 HH12 ARG B 13 11.949 29.936 18.934 1.00 0.00 H new ATOM 0 HH21 ARG B 13 13.656 32.540 20.553 1.00 0.00 H new ATOM 0 HH22 ARG B 13 12.467 32.098 19.323 1.00 0.00 H new ATOM 445 N HIS B 14 18.748 25.977 20.906 1.00 0.00 N ATOM 446 CA HIS B 14 20.002 26.537 20.425 1.00 0.00 C ATOM 447 C HIS B 14 19.685 27.929 19.897 1.00 0.00 C ATOM 448 O HIS B 14 18.848 28.084 19.009 1.00 0.00 O ATOM 449 CB HIS B 14 20.605 25.684 19.305 1.00 0.00 C ATOM 450 CG HIS B 14 21.188 24.387 19.779 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.513 24.036 19.718 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.514 23.328 20.327 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.623 22.797 20.210 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.437 22.318 20.605 1.00 0.00 N ATOM 0 H HIS B 14 18.419 25.171 20.375 1.00 0.00 H new ATOM 0 HA HIS B 14 20.733 26.567 21.233 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.833 25.475 18.564 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.383 26.259 18.802 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.275 24.614 19.363 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.451 23.282 20.512 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.552 22.251 20.280 1.00 0.00 H new ATOM 462 N GLN B 15 20.341 28.931 20.478 1.00 0.00 N ATOM 463 CA GLN B 15 20.075 30.334 20.193 1.00 0.00 C ATOM 464 C GLN B 15 21.178 30.967 19.334 1.00 0.00 C ATOM 465 O GLN B 15 21.041 32.132 18.969 1.00 0.00 O ATOM 466 CB GLN B 15 19.866 31.057 21.532 1.00 0.00 C ATOM 467 CG GLN B 15 18.494 30.685 22.125 1.00 0.00 C ATOM 468 CD GLN B 15 18.187 31.334 23.468 1.00 0.00 C ATOM 469 OE1 GLN B 15 17.227 32.090 23.582 1.00 0.00 O ATOM 470 NE2 GLN B 15 18.971 31.027 24.500 1.00 0.00 N ATOM 0 H GLN B 15 21.079 28.787 21.167 1.00 0.00 H new ATOM 0 HA GLN B 15 19.170 30.429 19.593 1.00 0.00 H new ATOM 0 HB2 GLN B 15 20.658 30.784 22.229 1.00 0.00 H new ATOM 0 HB3 GLN B 15 19.927 32.135 21.386 1.00 0.00 H new ATOM 0 HG2 GLN B 15 17.717 30.967 21.414 1.00 0.00 H new ATOM 0 HG3 GLN B 15 18.444 29.602 22.240 1.00 0.00 H new ATOM 0 HE21 GLN B 15 19.761 30.395 24.370 1.00 0.00 H new ATOM 0 HE22 GLN B 15 18.781 31.424 25.420 1.00 0.00 H new ATOM 479 N LYS B 16 22.239 30.215 18.989 1.00 0.00 N ATOM 480 CA LYS B 16 23.359 30.695 18.182 1.00 0.00 C ATOM 481 C LYS B 16 23.046 30.722 16.680 1.00 0.00 C ATOM 482 O LYS B 16 22.201 29.976 16.192 1.00 0.00 O ATOM 483 CB LYS B 16 24.631 29.887 18.481 1.00 0.00 C ATOM 484 CG LYS B 16 24.585 28.457 17.946 1.00 0.00 C ATOM 485 CD LYS B 16 25.908 27.734 18.223 1.00 0.00 C ATOM 486 CE LYS B 16 25.879 26.336 17.612 1.00 0.00 C ATOM 487 NZ LYS B 16 24.869 25.493 18.265 1.00 0.00 N ATOM 0 H LYS B 16 22.337 29.240 19.272 1.00 0.00 H new ATOM 0 HA LYS B 16 23.535 31.732 18.469 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.489 30.401 18.047 1.00 0.00 H new ATOM 0 HB3 LYS B 16 24.788 29.858 19.559 1.00 0.00 H new ATOM 0 HG2 LYS B 16 23.763 27.914 18.413 1.00 0.00 H new ATOM 0 HG3 LYS B 16 24.389 28.470 16.874 1.00 0.00 H new ATOM 0 HD2 LYS B 16 26.738 28.305 17.806 1.00 0.00 H new ATOM 0 HD3 LYS B 16 26.076 27.666 19.298 1.00 0.00 H new ATOM 0 HE2 LYS B 16 25.664 26.406 16.546 1.00 0.00 H new ATOM 0 HE3 LYS B 16 26.861 25.873 17.709 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 24.984 24.508 17.952 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 24.988 25.544 19.297 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 23.919 25.829 18.009 1.00 0.00 H new HETATM 501 N NH2 B 17 23.769 31.555 15.931 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.843 20.449 21.404 1.00 0.00 ZN