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 Set 1.1: B 8 SER OG : rot 13:sc= 0.0348 USER MOD Set 1.2: B 15 GLN : amide:sc= 0.123 K(o=0.16,f=-2.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 141:sc= 0 (180deg=-0.605) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 30.501 12.693 24.342 1.00 0.00 C HETATM 2 O ACE A 0 30.530 11.524 23.958 1.00 0.00 O HETATM 3 CH3 ACE A 0 31.806 13.394 24.695 1.00 0.00 C HETATM 0 H1 ACE A 0 31.935 14.267 24.055 1.00 0.00 H new HETATM 0 H2 ACE A 0 31.779 13.710 25.738 1.00 0.00 H new HETATM 0 H3 ACE A 0 32.640 12.708 24.545 1.00 0.00 H new ATOM 7 N ASP A 1 29.379 13.418 24.469 1.00 0.00 N ATOM 8 CA ASP A 1 28.019 12.923 24.252 1.00 0.00 C ATOM 9 C ASP A 1 26.987 14.058 24.323 1.00 0.00 C ATOM 10 O ASP A 1 27.073 14.932 25.189 1.00 0.00 O ATOM 11 CB ASP A 1 27.662 11.798 25.247 1.00 0.00 C ATOM 12 CG ASP A 1 27.620 12.242 26.716 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.702 12.489 27.292 1.00 0.00 O ATOM 14 OD2 ASP A 1 26.495 12.290 27.262 1.00 0.00 O ATOM 0 H ASP A 1 29.400 14.402 24.736 1.00 0.00 H new ATOM 0 HA ASP A 1 27.988 12.505 23.246 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.690 11.385 24.977 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.390 10.993 25.144 1.00 0.00 H new ATOM 19 N ALA A 2 25.980 13.993 23.438 1.00 0.00 N ATOM 20 CA ALA A 2 24.820 14.891 23.382 1.00 0.00 C ATOM 21 C ALA A 2 23.757 14.434 22.365 1.00 0.00 C ATOM 22 O ALA A 2 22.611 14.869 22.478 1.00 0.00 O ATOM 23 CB ALA A 2 25.268 16.323 23.045 1.00 0.00 C ATOM 0 H ALA A 2 25.953 13.280 22.709 1.00 0.00 H new ATOM 0 HA ALA A 2 24.360 14.864 24.370 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.397 16.977 23.007 1.00 0.00 H new ATOM 0 HB2 ALA A 2 25.956 16.679 23.812 1.00 0.00 H new ATOM 0 HB3 ALA A 2 25.769 16.329 22.077 1.00 0.00 H new ATOM 29 N GLU A 3 24.122 13.590 21.383 1.00 0.00 N ATOM 30 CA GLU A 3 23.345 13.308 20.168 1.00 0.00 C ATOM 31 C GLU A 3 21.970 12.671 20.417 1.00 0.00 C ATOM 32 O GLU A 3 21.096 12.788 19.557 1.00 0.00 O ATOM 33 CB GLU A 3 24.140 12.392 19.218 1.00 0.00 C ATOM 34 CG GLU A 3 25.509 12.942 18.792 1.00 0.00 C ATOM 35 CD GLU A 3 26.645 12.433 19.680 1.00 0.00 C ATOM 36 OE1 GLU A 3 27.174 11.345 19.364 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.967 13.141 20.657 1.00 0.00 O ATOM 0 H GLU A 3 24.998 13.068 21.417 1.00 0.00 H new ATOM 0 HA GLU A 3 23.166 14.287 19.722 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.286 11.427 19.704 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.542 12.212 18.325 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.705 12.659 17.758 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.486 14.031 18.825 1.00 0.00 H new ATOM 44 N PHE A 4 21.778 12.010 21.567 1.00 0.00 N ATOM 45 CA PHE A 4 20.551 11.310 21.950 1.00 0.00 C ATOM 46 C PHE A 4 19.308 12.207 21.886 1.00 0.00 C ATOM 47 O PHE A 4 18.286 11.759 21.374 1.00 0.00 O ATOM 48 CB PHE A 4 20.720 10.707 23.358 1.00 0.00 C ATOM 49 CG PHE A 4 21.435 11.595 24.367 1.00 0.00 C ATOM 50 CD1 PHE A 4 20.737 12.574 25.103 1.00 0.00 C ATOM 51 CD2 PHE A 4 22.825 11.461 24.536 1.00 0.00 C ATOM 52 CE1 PHE A 4 21.433 13.430 25.976 1.00 0.00 C ATOM 53 CE2 PHE A 4 23.518 12.311 25.412 1.00 0.00 C ATOM 54 CZ PHE A 4 22.824 13.298 26.129 1.00 0.00 C ATOM 0 H PHE A 4 22.503 11.948 22.281 1.00 0.00 H new ATOM 0 HA PHE A 4 20.387 10.512 21.225 1.00 0.00 H new ATOM 0 HB2 PHE A 4 19.733 10.462 23.751 1.00 0.00 H new ATOM 0 HB3 PHE A 4 21.270 9.770 23.270 1.00 0.00 H new ATOM 0 HD1 PHE A 4 19.666 12.667 24.997 1.00 0.00 H new ATOM 0 HD2 PHE A 4 23.362 10.700 23.989 1.00 0.00 H new ATOM 0 HE1 PHE A 4 20.899 14.189 26.529 1.00 0.00 H new ATOM 0 HE2 PHE A 4 24.586 12.205 25.534 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.359 13.956 26.798 1.00 0.00 H new ATOM 64 N GLY A 5 19.402 13.451 22.384 1.00 0.00 N ATOM 65 CA GLY A 5 18.319 14.431 22.398 1.00 0.00 C ATOM 66 C GLY A 5 18.647 15.705 21.614 1.00 0.00 C ATOM 67 O GLY A 5 17.764 16.544 21.442 1.00 0.00 O ATOM 0 H GLY A 5 20.263 13.807 22.799 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.421 13.976 21.980 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.091 14.696 23.430 1.00 0.00 H new ATOM 71 N HIS A 6 19.891 15.853 21.136 1.00 0.00 N ATOM 72 CA HIS A 6 20.314 16.930 20.247 1.00 0.00 C ATOM 73 C HIS A 6 19.827 16.676 18.809 1.00 0.00 C ATOM 74 O HIS A 6 19.464 15.555 18.448 1.00 0.00 O ATOM 75 CB HIS A 6 21.836 17.086 20.362 1.00 0.00 C ATOM 76 CG HIS A 6 22.428 18.143 19.472 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.474 19.513 19.749 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.972 17.909 18.243 1.00 0.00 C ATOM 79 CE1 HIS A 6 23.051 20.065 18.667 1.00 0.00 C ATOM 80 NE2 HIS A 6 23.360 19.129 17.754 1.00 0.00 N ATOM 0 H HIS A 6 20.646 15.207 21.367 1.00 0.00 H new ATOM 0 HA HIS A 6 19.859 17.876 20.542 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.086 17.320 21.397 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.304 16.130 20.129 1.00 0.00 H new ATOM 0 HD2 HIS A 6 23.076 16.952 17.753 1.00 0.00 H new ATOM 0 HE1 HIS A 6 23.241 21.121 18.548 1.00 0.00 H new ATOM 0 HE2 HIS A 6 23.806 19.297 16.852 1.00 0.00 H new ATOM 88 N ASP A 7 19.783 17.749 18.006 1.00 0.00 N ATOM 89 CA ASP A 7 18.940 17.833 16.819 1.00 0.00 C ATOM 90 C ASP A 7 19.407 18.931 15.836 1.00 0.00 C ATOM 91 O ASP A 7 20.524 19.438 15.956 1.00 0.00 O ATOM 92 CB ASP A 7 17.493 18.055 17.286 1.00 0.00 C ATOM 93 CG ASP A 7 17.323 19.436 17.917 1.00 0.00 C ATOM 94 OD1 ASP A 7 17.817 19.624 19.050 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.727 20.297 17.242 1.00 0.00 O ATOM 0 H ASP A 7 20.340 18.588 18.170 1.00 0.00 H new ATOM 0 HA ASP A 7 19.012 16.902 16.256 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.815 17.953 16.439 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.219 17.286 18.008 1.00 0.00 H new ATOM 100 N SER A 8 18.554 19.287 14.854 1.00 0.00 N ATOM 101 CA SER A 8 18.879 20.232 13.780 1.00 0.00 C ATOM 102 C SER A 8 18.559 21.698 14.118 1.00 0.00 C ATOM 103 O SER A 8 19.186 22.588 13.545 1.00 0.00 O ATOM 104 CB SER A 8 18.178 19.842 12.473 1.00 0.00 C ATOM 105 OG SER A 8 18.431 18.501 12.118 1.00 0.00 O ATOM 0 H SER A 8 17.606 18.917 14.789 1.00 0.00 H new ATOM 0 HA SER A 8 19.960 20.165 13.659 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.104 19.993 12.579 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.514 20.499 11.671 1.00 0.00 H new ATOM 0 HG SER A 8 17.966 18.291 11.281 1.00 0.00 H new ATOM 111 N GLY A 9 17.633 21.957 15.053 1.00 0.00 N ATOM 112 CA GLY A 9 17.520 23.229 15.761 1.00 0.00 C ATOM 113 C GLY A 9 16.704 24.329 15.074 1.00 0.00 C ATOM 114 O GLY A 9 16.841 25.481 15.482 1.00 0.00 O ATOM 0 H GLY A 9 16.932 21.273 15.339 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.077 23.036 16.738 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.526 23.611 15.937 1.00 0.00 H new ATOM 118 N PHE A 10 15.888 24.018 14.052 1.00 0.00 N ATOM 119 CA PHE A 10 15.196 25.025 13.237 1.00 0.00 C ATOM 120 C PHE A 10 13.671 24.846 13.123 1.00 0.00 C ATOM 121 O PHE A 10 12.996 25.758 12.646 1.00 0.00 O ATOM 122 CB PHE A 10 15.875 25.097 11.857 1.00 0.00 C ATOM 123 CG PHE A 10 16.094 23.783 11.117 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.008 22.958 10.763 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.396 23.414 10.723 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.222 21.767 10.048 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.602 22.246 9.971 1.00 0.00 C ATOM 128 CZ PHE A 10 16.520 21.413 9.646 1.00 0.00 C ATOM 0 H PHE A 10 15.691 23.058 13.769 1.00 0.00 H new ATOM 0 HA PHE A 10 15.295 25.976 13.760 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.276 25.747 11.220 1.00 0.00 H new ATOM 0 HB3 PHE A 10 16.844 25.579 11.983 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.005 23.243 11.043 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.238 24.031 11.000 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.388 21.124 9.808 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.597 21.988 9.641 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.685 20.503 9.089 1.00 0.00 H new ATOM 138 N GLU A 11 13.120 23.709 13.567 1.00 0.00 N ATOM 139 CA GLU A 11 11.697 23.358 13.487 1.00 0.00 C ATOM 140 C GLU A 11 11.465 22.132 14.371 1.00 0.00 C ATOM 141 O GLU A 11 10.621 22.162 15.268 1.00 0.00 O ATOM 142 CB GLU A 11 11.285 23.103 12.025 1.00 0.00 C ATOM 143 CG GLU A 11 9.791 22.790 11.887 1.00 0.00 C ATOM 144 CD GLU A 11 9.381 22.751 10.417 1.00 0.00 C ATOM 145 OE1 GLU A 11 8.999 23.829 9.908 1.00 0.00 O ATOM 146 OE2 GLU A 11 9.468 21.653 9.825 1.00 0.00 O ATOM 0 H GLU A 11 13.677 22.978 14.010 1.00 0.00 H new ATOM 0 HA GLU A 11 11.076 24.180 13.844 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.527 23.979 11.424 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.866 22.272 11.626 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.570 21.831 12.357 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.206 23.545 12.413 1.00 0.00 H new ATOM 153 N VAL A 12 12.315 21.113 14.190 1.00 0.00 N ATOM 154 CA VAL A 12 12.785 20.289 15.293 1.00 0.00 C ATOM 155 C VAL A 12 13.594 21.174 16.253 1.00 0.00 C ATOM 156 O VAL A 12 14.429 21.972 15.826 1.00 0.00 O ATOM 157 CB VAL A 12 13.613 19.094 14.768 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.844 19.496 13.931 1.00 0.00 C ATOM 159 CG2 VAL A 12 14.057 18.207 15.940 1.00 0.00 C ATOM 0 H VAL A 12 12.689 20.844 13.280 1.00 0.00 H new ATOM 0 HA VAL A 12 11.939 19.866 15.834 1.00 0.00 H new ATOM 0 HB VAL A 12 12.951 18.547 14.096 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.369 18.599 13.602 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.521 20.068 13.061 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.513 20.106 14.538 1.00 0.00 H new ATOM 0 HG21 VAL A 12 14.640 17.368 15.561 1.00 0.00 H new ATOM 0 HG22 VAL A 12 14.668 18.792 16.628 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.179 17.831 16.465 1.00 0.00 H new ATOM 169 N ARG A 13 13.344 21.006 17.555 1.00 0.00 N ATOM 170 CA ARG A 13 14.202 21.489 18.635 1.00 0.00 C ATOM 171 C ARG A 13 14.567 20.286 19.523 1.00 0.00 C ATOM 172 O ARG A 13 14.195 19.153 19.207 1.00 0.00 O ATOM 173 CB ARG A 13 13.525 22.638 19.406 1.00 0.00 C ATOM 174 CG ARG A 13 13.479 23.955 18.608 1.00 0.00 C ATOM 175 CD ARG A 13 12.264 24.074 17.682 1.00 0.00 C ATOM 176 NE ARG A 13 12.246 25.365 16.983 1.00 0.00 N ATOM 177 CZ ARG A 13 11.193 25.871 16.323 1.00 0.00 C ATOM 178 NH1 ARG A 13 10.032 25.211 16.240 1.00 0.00 N ATOM 179 NH2 ARG A 13 11.305 27.062 15.733 1.00 0.00 N ATOM 0 H ARG A 13 12.516 20.516 17.893 1.00 0.00 H new ATOM 0 HA ARG A 13 15.124 21.916 18.240 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.509 22.343 19.668 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.060 22.805 20.341 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.476 24.792 19.306 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.388 24.040 18.012 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.280 23.264 16.953 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.349 23.961 18.264 1.00 0.00 H new ATOM 0 HE ARG A 13 13.101 25.921 17.000 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.931 24.299 16.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.248 25.620 15.732 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.184 27.577 15.787 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.512 27.458 15.228 1.00 0.00 H new ATOM 193 N HIS A 14 15.316 20.516 20.615 1.00 0.00 N ATOM 194 CA HIS A 14 15.785 19.449 21.503 1.00 0.00 C ATOM 195 C HIS A 14 14.623 18.563 21.946 1.00 0.00 C ATOM 196 O HIS A 14 13.562 19.066 22.319 1.00 0.00 O ATOM 197 CB HIS A 14 16.523 20.020 22.722 1.00 0.00 C ATOM 198 CG HIS A 14 17.999 19.731 22.738 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.640 18.810 23.532 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.958 20.349 21.987 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.950 18.863 23.248 1.00 0.00 C ATOM 202 NE2 HIS A 14 20.199 19.792 22.312 1.00 0.00 N ATOM 0 H HIS A 14 15.611 21.449 20.903 1.00 0.00 H new ATOM 0 HA HIS A 14 16.491 18.838 20.941 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.375 21.100 22.750 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.074 19.613 23.628 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.198 18.195 24.216 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.787 21.134 21.265 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.703 18.242 23.710 1.00 0.00 H new ATOM 210 N GLN A 15 14.858 17.247 21.876 1.00 0.00 N ATOM 211 CA GLN A 15 13.880 16.205 22.134 1.00 0.00 C ATOM 212 C GLN A 15 13.597 16.176 23.640 1.00 0.00 C ATOM 213 O GLN A 15 14.346 15.587 24.417 1.00 0.00 O ATOM 214 CB GLN A 15 14.409 14.868 21.577 1.00 0.00 C ATOM 215 CG GLN A 15 14.722 14.926 20.071 1.00 0.00 C ATOM 216 CD GLN A 15 15.047 13.545 19.501 1.00 0.00 C ATOM 217 OE1 GLN A 15 16.066 12.953 19.839 1.00 0.00 O ATOM 218 NE2 GLN A 15 14.180 13.012 18.639 1.00 0.00 N ATOM 0 H GLN A 15 15.774 16.873 21.627 1.00 0.00 H new ATOM 0 HA GLN A 15 12.933 16.397 21.629 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.311 14.586 22.120 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.671 14.087 21.759 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.868 15.346 19.539 1.00 0.00 H new ATOM 0 HG3 GLN A 15 15.565 15.596 19.901 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.340 13.528 18.376 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.357 12.089 18.243 1.00 0.00 H new ATOM 227 N LYS A 16 12.530 16.881 24.038 1.00 0.00 N ATOM 228 CA LYS A 16 12.326 17.407 25.386 1.00 0.00 C ATOM 229 C LYS A 16 10.815 17.628 25.617 1.00 0.00 C ATOM 230 O LYS A 16 9.983 17.077 24.900 1.00 0.00 O ATOM 231 CB LYS A 16 13.151 18.710 25.507 1.00 0.00 C ATOM 232 CG LYS A 16 13.574 19.074 26.941 1.00 0.00 C ATOM 233 CD LYS A 16 14.236 20.459 27.030 1.00 0.00 C ATOM 234 CE LYS A 16 13.373 21.607 26.492 1.00 0.00 C ATOM 235 NZ LYS A 16 12.044 21.659 27.121 1.00 0.00 N ATOM 0 H LYS A 16 11.762 17.106 23.406 1.00 0.00 H new ATOM 0 HA LYS A 16 12.665 16.714 26.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.046 18.615 24.892 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.567 19.533 25.095 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.699 19.052 27.590 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.267 18.320 27.314 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.484 20.664 28.071 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.175 20.436 26.477 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.888 22.553 26.660 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.257 21.495 25.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.775 22.651 27.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.346 21.209 26.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.070 21.155 28.030 1.00 0.00 H new HETATM 249 N NH2 A 17 10.426 18.431 26.609 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.637 13.307 16.423 1.00 0.00 C HETATM 254 O ACE B 0 31.190 14.386 16.216 1.00 0.00 O HETATM 255 CH3 ACE B 0 30.719 12.215 15.364 1.00 0.00 C HETATM 0 H1 ACE B 0 31.203 11.334 15.786 1.00 0.00 H new HETATM 0 H2 ACE B 0 29.714 11.953 15.033 1.00 0.00 H new HETATM 0 H3 ACE B 0 31.299 12.575 14.514 1.00 0.00 H new ATOM 259 N ASP B 1 29.933 13.019 17.530 1.00 0.00 N ATOM 260 CA ASP B 1 29.664 13.929 18.648 1.00 0.00 C ATOM 261 C ASP B 1 28.627 14.995 18.229 1.00 0.00 C ATOM 262 O ASP B 1 27.918 14.823 17.235 1.00 0.00 O ATOM 263 CB ASP B 1 30.981 14.516 19.206 1.00 0.00 C ATOM 264 CG ASP B 1 30.892 14.918 20.676 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.825 13.993 21.517 1.00 0.00 O ATOM 266 OD2 ASP B 1 30.919 16.137 20.937 1.00 0.00 O ATOM 0 H ASP B 1 29.517 12.099 17.673 1.00 0.00 H new ATOM 0 HA ASP B 1 29.217 13.377 19.475 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.777 13.781 19.086 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.260 15.388 18.615 1.00 0.00 H new ATOM 271 N ALA B 2 28.555 16.107 18.974 1.00 0.00 N ATOM 272 CA ALA B 2 27.727 17.273 18.665 1.00 0.00 C ATOM 273 C ALA B 2 28.138 18.520 19.455 1.00 0.00 C ATOM 274 O ALA B 2 27.677 19.610 19.111 1.00 0.00 O ATOM 275 CB ALA B 2 26.254 16.958 18.937 1.00 0.00 C ATOM 0 H ALA B 2 29.090 16.220 19.835 1.00 0.00 H new ATOM 0 HA ALA B 2 27.877 17.494 17.608 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.646 17.832 18.704 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.940 16.121 18.314 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.126 16.696 19.987 1.00 0.00 H new ATOM 281 N GLU B 3 28.981 18.380 20.492 1.00 0.00 N ATOM 282 CA GLU B 3 29.345 19.452 21.417 1.00 0.00 C ATOM 283 C GLU B 3 30.208 20.553 20.788 1.00 0.00 C ATOM 284 O GLU B 3 30.386 21.600 21.402 1.00 0.00 O ATOM 285 CB GLU B 3 29.991 18.875 22.686 1.00 0.00 C ATOM 286 CG GLU B 3 29.028 17.935 23.433 1.00 0.00 C ATOM 287 CD GLU B 3 29.499 17.663 24.859 1.00 0.00 C ATOM 288 OE1 GLU B 3 29.439 18.612 25.672 1.00 0.00 O ATOM 289 OE2 GLU B 3 29.921 16.517 25.119 1.00 0.00 O ATOM 0 H GLU B 3 29.436 17.494 20.710 1.00 0.00 H new ATOM 0 HA GLU B 3 28.414 19.948 21.692 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.897 18.331 22.419 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.290 19.690 23.346 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.032 18.378 23.457 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.945 16.993 22.891 1.00 0.00 H new ATOM 296 N PHE B 4 30.683 20.369 19.548 1.00 0.00 N ATOM 297 CA PHE B 4 31.297 21.429 18.750 1.00 0.00 C ATOM 298 C PHE B 4 30.310 22.572 18.457 1.00 0.00 C ATOM 299 O PHE B 4 30.737 23.703 18.227 1.00 0.00 O ATOM 300 CB PHE B 4 31.849 20.810 17.457 1.00 0.00 C ATOM 301 CG PHE B 4 30.869 19.966 16.661 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.920 20.577 15.818 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.912 18.561 16.761 1.00 0.00 C ATOM 304 CE1 PHE B 4 29.012 19.788 15.092 1.00 0.00 C ATOM 305 CE2 PHE B 4 30.015 17.775 16.020 1.00 0.00 C ATOM 306 CZ PHE B 4 29.063 18.386 15.188 1.00 0.00 C ATOM 0 H PHE B 4 30.649 19.469 19.070 1.00 0.00 H new ATOM 0 HA PHE B 4 32.114 21.877 19.316 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.211 21.614 16.817 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.710 20.192 17.711 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.890 21.653 15.730 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.636 18.088 17.408 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.274 20.259 14.459 1.00 0.00 H new ATOM 0 HE2 PHE B 4 30.057 16.698 16.090 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.371 17.780 14.622 1.00 0.00 H new ATOM 316 N GLY B 5 29.003 22.274 18.494 1.00 0.00 N ATOM 317 CA GLY B 5 27.905 23.218 18.379 1.00 0.00 C ATOM 318 C GLY B 5 26.846 23.022 19.470 1.00 0.00 C ATOM 319 O GLY B 5 25.704 23.401 19.234 1.00 0.00 O ATOM 0 H GLY B 5 28.677 21.315 18.611 1.00 0.00 H new ATOM 0 HA2 GLY B 5 28.296 24.234 18.435 1.00 0.00 H new ATOM 0 HA3 GLY B 5 27.438 23.110 17.400 1.00 0.00 H new ATOM 323 N HIS B 6 27.189 22.436 20.631 1.00 0.00 N ATOM 324 CA HIS B 6 26.264 22.186 21.739 1.00 0.00 C ATOM 325 C HIS B 6 26.965 22.370 23.091 1.00 0.00 C ATOM 326 O HIS B 6 28.062 21.861 23.313 1.00 0.00 O ATOM 327 CB HIS B 6 25.645 20.774 21.604 1.00 0.00 C ATOM 328 CG HIS B 6 24.924 20.235 22.821 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.547 20.022 22.913 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.511 19.818 23.984 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.347 19.509 24.138 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.503 19.381 24.805 1.00 0.00 N ATOM 0 H HIS B 6 28.139 22.118 20.824 1.00 0.00 H new ATOM 0 HA HIS B 6 25.456 22.916 21.695 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.944 20.787 20.770 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.440 20.076 21.341 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.567 19.830 24.212 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.380 19.235 24.534 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.613 19.023 25.754 1.00 0.00 H new ATOM 340 N ASP B 7 26.253 23.023 24.019 1.00 0.00 N ATOM 341 CA ASP B 7 26.478 22.909 25.460 1.00 0.00 C ATOM 342 C ASP B 7 25.168 22.583 26.200 1.00 0.00 C ATOM 343 O ASP B 7 25.224 22.029 27.298 1.00 0.00 O ATOM 344 CB ASP B 7 27.123 24.196 26.003 1.00 0.00 C ATOM 345 CG ASP B 7 26.170 25.394 26.012 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.984 25.990 24.929 1.00 0.00 O ATOM 347 OD2 ASP B 7 25.639 25.692 27.107 1.00 0.00 O ATOM 0 H ASP B 7 25.490 23.657 23.781 1.00 0.00 H new ATOM 0 HA ASP B 7 27.166 22.083 25.638 1.00 0.00 H new ATOM 0 HB2 ASP B 7 27.479 24.016 27.018 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.996 24.440 25.398 1.00 0.00 H new ATOM 352 N SER B 8 24.001 22.882 25.598 1.00 0.00 N ATOM 353 CA SER B 8 22.686 22.681 26.203 1.00 0.00 C ATOM 354 C SER B 8 21.564 22.691 25.147 1.00 0.00 C ATOM 355 O SER B 8 21.678 21.998 24.139 1.00 0.00 O ATOM 356 CB SER B 8 22.476 23.660 27.372 1.00 0.00 C ATOM 357 OG SER B 8 22.480 25.008 26.962 1.00 0.00 O ATOM 0 H SER B 8 23.954 23.277 24.659 1.00 0.00 H new ATOM 0 HA SER B 8 22.641 21.683 26.638 1.00 0.00 H new ATOM 0 HB2 SER B 8 21.528 23.437 27.861 1.00 0.00 H new ATOM 0 HB3 SER B 8 23.261 23.508 28.113 1.00 0.00 H new ATOM 0 HG SER B 8 22.417 25.053 25.985 1.00 0.00 H new ATOM 363 N GLY B 9 20.456 23.403 25.400 1.00 0.00 N ATOM 364 CA GLY B 9 19.176 23.204 24.729 1.00 0.00 C ATOM 365 C GLY B 9 18.132 22.585 25.666 1.00 0.00 C ATOM 366 O GLY B 9 17.151 22.027 25.180 1.00 0.00 O ATOM 0 H GLY B 9 20.431 24.150 26.095 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.808 24.160 24.356 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.316 22.557 23.863 1.00 0.00 H new ATOM 370 N PHE B 10 18.335 22.681 26.991 1.00 0.00 N ATOM 371 CA PHE B 10 17.363 22.309 28.016 1.00 0.00 C ATOM 372 C PHE B 10 16.328 23.439 28.203 1.00 0.00 C ATOM 373 O PHE B 10 15.684 23.811 27.220 1.00 0.00 O ATOM 374 CB PHE B 10 18.081 21.801 29.283 1.00 0.00 C ATOM 375 CG PHE B 10 19.395 22.460 29.686 1.00 0.00 C ATOM 376 CD1 PHE B 10 19.483 23.850 29.894 1.00 0.00 C ATOM 377 CD2 PHE B 10 20.538 21.663 29.899 1.00 0.00 C ATOM 378 CE1 PHE B 10 20.673 24.426 30.369 1.00 0.00 C ATOM 379 CE2 PHE B 10 21.738 22.244 30.339 1.00 0.00 C ATOM 380 CZ PHE B 10 21.803 23.624 30.595 1.00 0.00 C ATOM 0 H PHE B 10 19.209 23.031 27.383 1.00 0.00 H new ATOM 0 HA PHE B 10 16.764 21.454 27.703 1.00 0.00 H new ATOM 0 HB2 PHE B 10 17.389 21.902 30.119 1.00 0.00 H new ATOM 0 HB3 PHE B 10 18.270 20.736 29.152 1.00 0.00 H new ATOM 0 HD1 PHE B 10 18.629 24.478 29.687 1.00 0.00 H new ATOM 0 HD2 PHE B 10 20.490 20.599 29.723 1.00 0.00 H new ATOM 0 HE1 PHE B 10 20.719 25.488 30.561 1.00 0.00 H new ATOM 0 HE2 PHE B 10 22.614 21.628 30.481 1.00 0.00 H new ATOM 0 HZ PHE B 10 22.717 24.065 30.964 1.00 0.00 H new ATOM 390 N GLU B 11 16.125 23.975 29.420 1.00 0.00 N ATOM 391 CA GLU B 11 15.102 24.990 29.686 1.00 0.00 C ATOM 392 C GLU B 11 15.357 26.304 28.931 1.00 0.00 C ATOM 393 O GLU B 11 14.397 26.944 28.502 1.00 0.00 O ATOM 394 CB GLU B 11 14.902 25.189 31.201 1.00 0.00 C ATOM 395 CG GLU B 11 15.834 26.196 31.903 1.00 0.00 C ATOM 396 CD GLU B 11 17.321 25.864 31.792 1.00 0.00 C ATOM 397 OE1 GLU B 11 17.682 24.732 32.169 1.00 0.00 O ATOM 398 OE2 GLU B 11 18.081 26.747 31.337 1.00 0.00 O ATOM 0 H GLU B 11 16.668 23.714 30.243 1.00 0.00 H new ATOM 0 HA GLU B 11 14.159 24.616 29.288 1.00 0.00 H new ATOM 0 HB2 GLU B 11 13.873 25.507 31.368 1.00 0.00 H new ATOM 0 HB3 GLU B 11 15.020 24.221 31.688 1.00 0.00 H new ATOM 0 HG2 GLU B 11 15.663 27.186 31.481 1.00 0.00 H new ATOM 0 HG3 GLU B 11 15.564 26.248 32.958 1.00 0.00 H new ATOM 405 N VAL B 12 16.629 26.655 28.695 1.00 0.00 N ATOM 406 CA VAL B 12 17.015 27.569 27.631 1.00 0.00 C ATOM 407 C VAL B 12 17.234 26.751 26.357 1.00 0.00 C ATOM 408 O VAL B 12 17.853 25.687 26.385 1.00 0.00 O ATOM 409 CB VAL B 12 18.246 28.412 28.027 1.00 0.00 C ATOM 410 CG1 VAL B 12 19.584 27.659 27.957 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.328 29.658 27.135 1.00 0.00 C ATOM 0 H VAL B 12 17.416 26.307 29.243 1.00 0.00 H new ATOM 0 HA VAL B 12 16.222 28.294 27.449 1.00 0.00 H new ATOM 0 HB VAL B 12 18.096 28.677 29.073 1.00 0.00 H new ATOM 0 HG11 VAL B 12 20.393 28.327 28.251 1.00 0.00 H new ATOM 0 HG12 VAL B 12 19.556 26.804 28.632 1.00 0.00 H new ATOM 0 HG13 VAL B 12 19.753 27.312 26.938 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.198 30.251 27.417 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.419 29.354 26.092 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.425 30.256 27.261 1.00 0.00 H new ATOM 421 N ARG B 13 16.732 27.270 25.236 1.00 0.00 N ATOM 422 CA ARG B 13 16.911 26.693 23.907 1.00 0.00 C ATOM 423 C ARG B 13 18.280 27.119 23.350 1.00 0.00 C ATOM 424 O ARG B 13 18.874 28.070 23.856 1.00 0.00 O ATOM 425 CB ARG B 13 15.736 27.148 23.024 1.00 0.00 C ATOM 426 CG ARG B 13 14.404 26.390 23.223 1.00 0.00 C ATOM 427 CD ARG B 13 14.062 25.924 24.652 1.00 0.00 C ATOM 428 NE ARG B 13 12.772 25.215 24.686 1.00 0.00 N ATOM 429 CZ ARG B 13 12.013 24.981 25.770 1.00 0.00 C ATOM 430 NH1 ARG B 13 12.383 25.365 26.996 1.00 0.00 N ATOM 431 NH2 ARG B 13 10.843 24.351 25.627 1.00 0.00 N ATOM 0 H ARG B 13 16.176 28.125 25.229 1.00 0.00 H new ATOM 0 HA ARG B 13 16.907 25.603 23.936 1.00 0.00 H new ATOM 0 HB2 ARG B 13 15.559 28.208 23.208 1.00 0.00 H new ATOM 0 HB3 ARG B 13 16.034 27.051 21.980 1.00 0.00 H new ATOM 0 HG2 ARG B 13 13.595 27.033 22.875 1.00 0.00 H new ATOM 0 HG3 ARG B 13 14.415 25.513 22.576 1.00 0.00 H new ATOM 0 HD2 ARG B 13 14.850 25.268 25.022 1.00 0.00 H new ATOM 0 HD3 ARG B 13 14.024 26.785 25.319 1.00 0.00 H new ATOM 0 HE ARG B 13 12.418 24.866 23.795 1.00 0.00 H new ATOM 0 HH11 ARG B 13 13.268 25.853 27.132 1.00 0.00 H new ATOM 0 HH12 ARG B 13 11.780 25.170 27.795 1.00 0.00 H new ATOM 0 HH21 ARG B 13 10.534 24.053 24.702 1.00 0.00 H new ATOM 0 HH22 ARG B 13 10.259 24.168 26.443 1.00 0.00 H new ATOM 445 N HIS B 14 18.781 26.410 22.324 1.00 0.00 N ATOM 446 CA HIS B 14 20.134 26.571 21.773 1.00 0.00 C ATOM 447 C HIS B 14 20.518 28.038 21.557 1.00 0.00 C ATOM 448 O HIS B 14 19.807 28.778 20.879 1.00 0.00 O ATOM 449 CB HIS B 14 20.278 25.784 20.464 1.00 0.00 C ATOM 450 CG HIS B 14 21.128 24.555 20.618 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.366 24.345 20.059 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.803 23.432 21.323 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.761 23.114 20.414 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.844 22.514 21.184 1.00 0.00 N ATOM 0 H HIS B 14 18.240 25.691 21.844 1.00 0.00 H new ATOM 0 HA HIS B 14 20.824 26.169 22.515 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.289 25.495 20.108 1.00 0.00 H new ATOM 0 HB3 HIS B 14 20.715 26.430 19.702 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.888 25.004 19.481 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.897 23.281 21.890 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.697 22.664 20.118 1.00 0.00 H new ATOM 462 N GLN B 15 21.636 28.441 22.173 1.00 0.00 N ATOM 463 CA GLN B 15 21.949 29.837 22.450 1.00 0.00 C ATOM 464 C GLN B 15 22.713 30.495 21.297 1.00 0.00 C ATOM 465 O GLN B 15 22.388 31.626 20.941 1.00 0.00 O ATOM 466 CB GLN B 15 22.720 29.951 23.777 1.00 0.00 C ATOM 467 CG GLN B 15 22.056 29.218 24.961 1.00 0.00 C ATOM 468 CD GLN B 15 22.656 27.832 25.191 1.00 0.00 C ATOM 469 OE1 GLN B 15 22.241 26.848 24.583 1.00 0.00 O ATOM 470 NE2 GLN B 15 23.662 27.757 26.060 1.00 0.00 N ATOM 0 H GLN B 15 22.355 27.793 22.495 1.00 0.00 H new ATOM 0 HA GLN B 15 21.009 30.381 22.546 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.725 29.553 23.635 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.828 31.005 24.032 1.00 0.00 H new ATOM 0 HG2 GLN B 15 22.169 29.816 25.866 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.987 29.123 24.773 1.00 0.00 H new ATOM 0 HE21 GLN B 15 23.980 28.596 26.546 1.00 0.00 H new ATOM 0 HE22 GLN B 15 24.115 26.861 26.239 1.00 0.00 H new ATOM 479 N LYS B 16 23.679 29.785 20.689 1.00 0.00 N ATOM 480 CA LYS B 16 24.451 30.257 19.541 1.00 0.00 C ATOM 481 C LYS B 16 25.071 29.077 18.782 1.00 0.00 C ATOM 482 O LYS B 16 25.463 28.071 19.370 1.00 0.00 O ATOM 483 CB LYS B 16 25.511 31.278 19.998 1.00 0.00 C ATOM 484 CG LYS B 16 26.240 31.964 18.833 1.00 0.00 C ATOM 485 CD LYS B 16 27.007 33.197 19.324 1.00 0.00 C ATOM 486 CE LYS B 16 27.781 33.832 18.170 1.00 0.00 C ATOM 487 NZ LYS B 16 28.369 35.121 18.563 1.00 0.00 N ATOM 0 H LYS B 16 23.946 28.849 20.993 1.00 0.00 H new ATOM 0 HA LYS B 16 23.783 30.766 18.846 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.031 32.038 20.614 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.243 30.773 20.628 1.00 0.00 H new ATOM 0 HG2 LYS B 16 26.931 31.262 18.366 1.00 0.00 H new ATOM 0 HG3 LYS B 16 25.520 32.258 18.069 1.00 0.00 H new ATOM 0 HD2 LYS B 16 26.312 33.922 19.747 1.00 0.00 H new ATOM 0 HD3 LYS B 16 27.695 32.913 20.120 1.00 0.00 H new ATOM 0 HE2 LYS B 16 28.570 33.155 17.843 1.00 0.00 H new ATOM 0 HE3 LYS B 16 27.115 33.978 17.320 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 28.888 35.526 17.758 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 27.613 35.774 18.851 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 29.023 34.976 19.358 1.00 0.00 H new HETATM 501 N NH2 B 17 25.158 29.202 17.456 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 22.000 20.486 21.567 1.00 0.00 ZN