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 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0602 X(o=-0.06,f=-0.06) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -61:sc= 0.0874 USER MOD Single : B 15 GLN : amide:sc= 0.123 X(o=0.12,f=-0.062) USER MOD Single : B 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0472) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.438 12.835 21.353 1.00 0.00 C HETATM 2 O ACE A 0 31.790 12.114 22.286 1.00 0.00 O HETATM 3 CH3 ACE A 0 32.140 12.718 20.005 1.00 0.00 C HETATM 0 H1 ACE A 0 31.414 12.442 19.240 1.00 0.00 H new HETATM 0 H2 ACE A 0 32.594 13.675 19.747 1.00 0.00 H new HETATM 0 H3 ACE A 0 32.914 11.953 20.063 1.00 0.00 H new ATOM 7 N ASP A 1 30.460 13.746 21.446 1.00 0.00 N ATOM 8 CA ASP A 1 29.749 14.093 22.674 1.00 0.00 C ATOM 9 C ASP A 1 28.438 14.832 22.357 1.00 0.00 C ATOM 10 O ASP A 1 28.389 15.650 21.440 1.00 0.00 O ATOM 11 CB ASP A 1 30.677 14.943 23.565 1.00 0.00 C ATOM 12 CG ASP A 1 30.190 15.170 25.003 1.00 0.00 C ATOM 13 OD1 ASP A 1 29.206 14.516 25.427 1.00 0.00 O ATOM 14 OD2 ASP A 1 30.832 15.990 25.685 1.00 0.00 O ATOM 0 H ASP A 1 30.134 14.277 20.638 1.00 0.00 H new ATOM 0 HA ASP A 1 29.479 13.184 23.211 1.00 0.00 H new ATOM 0 HB2 ASP A 1 31.655 14.463 23.603 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.817 15.914 23.090 1.00 0.00 H new ATOM 19 N ALA A 2 27.395 14.526 23.147 1.00 0.00 N ATOM 20 CA ALA A 2 26.047 15.107 23.201 1.00 0.00 C ATOM 21 C ALA A 2 25.011 14.324 22.376 1.00 0.00 C ATOM 22 O ALA A 2 23.817 14.564 22.556 1.00 0.00 O ATOM 23 CB ALA A 2 26.005 16.610 22.883 1.00 0.00 C ATOM 0 H ALA A 2 27.489 13.783 23.839 1.00 0.00 H new ATOM 0 HA ALA A 2 25.756 15.008 24.247 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.977 16.966 22.943 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.619 17.151 23.603 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.390 16.780 21.877 1.00 0.00 H new ATOM 29 N GLU A 3 25.436 13.397 21.500 1.00 0.00 N ATOM 30 CA GLU A 3 24.567 12.747 20.511 1.00 0.00 C ATOM 31 C GLU A 3 23.467 11.865 21.114 1.00 0.00 C ATOM 32 O GLU A 3 22.460 11.620 20.451 1.00 0.00 O ATOM 33 CB GLU A 3 25.374 11.890 19.522 1.00 0.00 C ATOM 34 CG GLU A 3 26.446 12.665 18.744 1.00 0.00 C ATOM 35 CD GLU A 3 27.751 12.853 19.513 1.00 0.00 C ATOM 36 OE1 GLU A 3 28.072 11.997 20.373 1.00 0.00 O ATOM 37 OE2 GLU A 3 28.415 13.862 19.227 1.00 0.00 O ATOM 0 H GLU A 3 26.404 13.076 21.461 1.00 0.00 H new ATOM 0 HA GLU A 3 24.085 13.580 20.000 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.854 11.079 20.070 1.00 0.00 H new ATOM 0 HB3 GLU A 3 24.686 11.431 18.811 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.657 12.139 17.813 1.00 0.00 H new ATOM 0 HG3 GLU A 3 26.050 13.644 18.475 1.00 0.00 H new ATOM 44 N PHE A 4 23.650 11.411 22.359 1.00 0.00 N ATOM 45 CA PHE A 4 22.720 10.581 23.123 1.00 0.00 C ATOM 46 C PHE A 4 21.332 11.212 23.332 1.00 0.00 C ATOM 47 O PHE A 4 20.400 10.492 23.689 1.00 0.00 O ATOM 48 CB PHE A 4 23.377 10.239 24.470 1.00 0.00 C ATOM 49 CG PHE A 4 24.156 11.373 25.117 1.00 0.00 C ATOM 50 CD1 PHE A 4 23.484 12.453 25.721 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.564 11.372 25.061 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.215 13.515 26.280 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.294 12.433 25.621 1.00 0.00 C ATOM 54 CZ PHE A 4 25.621 13.498 26.240 1.00 0.00 C ATOM 0 H PHE A 4 24.497 11.626 22.886 1.00 0.00 H new ATOM 0 HA PHE A 4 22.527 9.681 22.539 1.00 0.00 H new ATOM 0 HB2 PHE A 4 22.601 9.912 25.162 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.050 9.394 24.324 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.405 12.465 25.755 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.083 10.553 24.586 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.698 14.344 26.740 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.373 12.430 25.575 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.183 14.305 26.686 1.00 0.00 H new ATOM 64 N GLY A 5 21.175 12.523 23.100 1.00 0.00 N ATOM 65 CA GLY A 5 19.879 13.193 23.079 1.00 0.00 C ATOM 66 C GLY A 5 19.828 14.404 22.150 1.00 0.00 C ATOM 67 O GLY A 5 18.876 15.178 22.255 1.00 0.00 O ATOM 0 H GLY A 5 21.959 13.151 22.920 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.116 12.478 22.772 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.628 13.512 24.091 1.00 0.00 H new ATOM 71 N HIS A 6 20.834 14.594 21.281 1.00 0.00 N ATOM 72 CA HIS A 6 20.919 15.752 20.405 1.00 0.00 C ATOM 73 C HIS A 6 20.250 15.490 19.052 1.00 0.00 C ATOM 74 O HIS A 6 20.769 14.782 18.192 1.00 0.00 O ATOM 75 CB HIS A 6 22.376 16.224 20.280 1.00 0.00 C ATOM 76 CG HIS A 6 22.579 17.335 19.284 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.571 18.708 19.560 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.804 17.145 17.952 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.802 19.297 18.372 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.935 18.387 17.395 1.00 0.00 N ATOM 0 H HIS A 6 21.610 13.940 21.173 1.00 0.00 H new ATOM 0 HA HIS A 6 20.357 16.571 20.854 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.723 16.559 21.257 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.998 15.376 19.994 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.867 16.198 17.437 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.871 20.365 18.224 1.00 0.00 H new ATOM 0 HE2 HIS A 6 23.104 18.587 16.409 1.00 0.00 H new ATOM 88 N ASP A 7 19.131 16.189 18.858 1.00 0.00 N ATOM 89 CA ASP A 7 18.768 16.813 17.594 1.00 0.00 C ATOM 90 C ASP A 7 19.218 18.284 17.648 1.00 0.00 C ATOM 91 O ASP A 7 19.655 18.782 18.687 1.00 0.00 O ATOM 92 CB ASP A 7 17.254 16.690 17.352 1.00 0.00 C ATOM 93 CG ASP A 7 16.438 17.584 18.285 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.611 17.423 19.513 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.661 18.416 17.769 1.00 0.00 O ATOM 0 H ASP A 7 18.440 16.338 19.593 1.00 0.00 H new ATOM 0 HA ASP A 7 19.262 16.314 16.761 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.032 16.952 16.317 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.950 15.652 17.491 1.00 0.00 H new ATOM 100 N SER A 8 19.114 18.990 16.521 1.00 0.00 N ATOM 101 CA SER A 8 19.721 20.305 16.355 1.00 0.00 C ATOM 102 C SER A 8 18.909 21.454 16.961 1.00 0.00 C ATOM 103 O SER A 8 19.517 22.473 17.277 1.00 0.00 O ATOM 104 CB SER A 8 19.998 20.534 14.874 1.00 0.00 C ATOM 105 OG SER A 8 21.078 19.709 14.482 1.00 0.00 O ATOM 0 H SER A 8 18.606 18.663 15.699 1.00 0.00 H new ATOM 0 HA SER A 8 20.654 20.307 16.919 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.112 20.302 14.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.237 21.582 14.692 1.00 0.00 H new ATOM 0 HG SER A 8 21.265 19.846 13.530 1.00 0.00 H new ATOM 111 N GLY A 9 17.591 21.289 17.162 1.00 0.00 N ATOM 112 CA GLY A 9 16.796 22.070 18.111 1.00 0.00 C ATOM 113 C GLY A 9 16.930 23.595 17.986 1.00 0.00 C ATOM 114 O GLY A 9 17.056 24.256 19.010 1.00 0.00 O ATOM 0 H GLY A 9 17.042 20.594 16.657 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.747 21.803 17.985 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.080 21.779 19.122 1.00 0.00 H new ATOM 118 N PHE A 10 16.937 24.134 16.760 1.00 0.00 N ATOM 119 CA PHE A 10 17.374 25.493 16.405 1.00 0.00 C ATOM 120 C PHE A 10 16.377 26.635 16.680 1.00 0.00 C ATOM 121 O PHE A 10 16.789 27.792 16.656 1.00 0.00 O ATOM 122 CB PHE A 10 17.782 25.478 14.919 1.00 0.00 C ATOM 123 CG PHE A 10 16.883 24.630 14.035 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.561 25.031 13.766 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.337 23.376 13.581 1.00 0.00 C ATOM 126 CE1 PHE A 10 14.688 24.171 13.078 1.00 0.00 C ATOM 127 CE2 PHE A 10 16.468 22.522 12.884 1.00 0.00 C ATOM 128 CZ PHE A 10 15.142 22.915 12.637 1.00 0.00 C ATOM 0 H PHE A 10 16.622 23.607 15.945 1.00 0.00 H new ATOM 0 HA PHE A 10 18.205 25.728 17.071 1.00 0.00 H new ATOM 0 HB2 PHE A 10 17.782 26.501 14.543 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.805 25.109 14.838 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.217 26.002 14.089 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.356 23.071 13.770 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.669 24.474 12.888 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.819 21.561 12.537 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.472 22.253 12.109 1.00 0.00 H new ATOM 138 N GLU A 11 15.094 26.347 16.936 1.00 0.00 N ATOM 139 CA GLU A 11 14.037 27.352 17.090 1.00 0.00 C ATOM 140 C GLU A 11 12.931 26.740 17.948 1.00 0.00 C ATOM 141 O GLU A 11 12.742 27.141 19.097 1.00 0.00 O ATOM 142 CB GLU A 11 13.554 27.815 15.700 1.00 0.00 C ATOM 143 CG GLU A 11 12.430 28.856 15.778 1.00 0.00 C ATOM 144 CD GLU A 11 12.055 29.386 14.394 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.776 30.293 13.923 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.054 28.889 13.833 1.00 0.00 O ATOM 0 H GLU A 11 14.757 25.390 17.044 1.00 0.00 H new ATOM 0 HA GLU A 11 14.397 28.247 17.596 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.395 28.236 15.150 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.204 26.951 15.135 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.553 28.410 16.247 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.745 29.685 16.412 1.00 0.00 H new ATOM 153 N VAL A 12 12.300 25.685 17.421 1.00 0.00 N ATOM 154 CA VAL A 12 11.825 24.567 18.218 1.00 0.00 C ATOM 155 C VAL A 12 13.059 23.977 18.907 1.00 0.00 C ATOM 156 O VAL A 12 14.057 23.715 18.240 1.00 0.00 O ATOM 157 CB VAL A 12 11.083 23.546 17.320 1.00 0.00 C ATOM 158 CG1 VAL A 12 11.915 22.991 16.144 1.00 0.00 C ATOM 159 CG2 VAL A 12 10.542 22.377 18.153 1.00 0.00 C ATOM 0 H VAL A 12 12.107 25.590 16.424 1.00 0.00 H new ATOM 0 HA VAL A 12 11.099 24.872 18.972 1.00 0.00 H new ATOM 0 HB VAL A 12 10.265 24.114 16.876 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.312 22.285 15.573 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.223 23.812 15.496 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.799 22.484 16.531 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.025 21.674 17.500 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.370 21.870 18.650 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.846 22.755 18.902 1.00 0.00 H new ATOM 169 N ARG A 13 13.004 23.796 20.231 1.00 0.00 N ATOM 170 CA ARG A 13 14.114 23.256 21.015 1.00 0.00 C ATOM 171 C ARG A 13 14.312 21.750 20.759 1.00 0.00 C ATOM 172 O ARG A 13 13.754 21.214 19.801 1.00 0.00 O ATOM 173 CB ARG A 13 13.942 23.655 22.493 1.00 0.00 C ATOM 174 CG ARG A 13 12.592 23.375 23.173 1.00 0.00 C ATOM 175 CD ARG A 13 12.208 21.896 23.236 1.00 0.00 C ATOM 176 NE ARG A 13 11.021 21.699 24.082 1.00 0.00 N ATOM 177 CZ ARG A 13 11.018 21.333 25.376 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.143 21.036 26.036 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.857 21.263 26.029 1.00 0.00 N ATOM 0 H ARG A 13 12.181 24.022 20.790 1.00 0.00 H new ATOM 0 HA ARG A 13 15.055 23.699 20.689 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.715 23.144 23.067 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.139 24.724 22.573 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.621 23.773 24.187 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.811 23.918 22.640 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.009 21.524 22.231 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.042 21.316 23.631 1.00 0.00 H new ATOM 0 HE ARG A 13 10.113 21.855 23.645 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.043 21.083 25.558 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.101 20.762 27.018 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.986 21.486 25.547 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.840 20.987 27.011 1.00 0.00 H new ATOM 193 N HIS A 14 15.110 21.059 21.589 1.00 0.00 N ATOM 194 CA HIS A 14 15.334 19.621 21.459 1.00 0.00 C ATOM 195 C HIS A 14 14.005 18.845 21.433 1.00 0.00 C ATOM 196 O HIS A 14 13.081 19.143 22.188 1.00 0.00 O ATOM 197 CB HIS A 14 16.217 19.088 22.601 1.00 0.00 C ATOM 198 CG HIS A 14 17.706 19.067 22.358 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.569 18.147 22.906 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.458 19.895 21.564 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.801 18.414 22.455 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.791 19.464 21.622 1.00 0.00 N ATOM 0 H HIS A 14 15.615 21.486 22.366 1.00 0.00 H new ATOM 0 HA HIS A 14 15.850 19.465 20.511 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.026 19.692 23.488 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.896 18.072 22.832 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.315 17.393 23.544 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.088 20.734 20.993 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.686 17.857 22.726 1.00 0.00 H new ATOM 210 N GLN A 15 13.939 17.828 20.569 1.00 0.00 N ATOM 211 CA GLN A 15 12.796 16.944 20.390 1.00 0.00 C ATOM 212 C GLN A 15 13.323 15.508 20.408 1.00 0.00 C ATOM 213 O GLN A 15 13.967 15.067 19.458 1.00 0.00 O ATOM 214 CB GLN A 15 12.086 17.280 19.067 1.00 0.00 C ATOM 215 CG GLN A 15 11.334 18.614 19.144 1.00 0.00 C ATOM 216 CD GLN A 15 10.611 18.962 17.845 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.384 18.976 17.803 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.359 19.267 16.784 1.00 0.00 N ATOM 0 H GLN A 15 14.716 17.593 19.952 1.00 0.00 H new ATOM 0 HA GLN A 15 12.062 17.068 21.186 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.820 17.323 18.262 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.386 16.483 18.818 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.610 18.571 19.957 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.039 19.409 19.387 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.376 19.245 16.854 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.914 19.522 15.902 1.00 0.00 H new ATOM 227 N LYS A 16 13.052 14.798 21.512 1.00 0.00 N ATOM 228 CA LYS A 16 13.605 13.475 21.816 1.00 0.00 C ATOM 229 C LYS A 16 12.574 12.531 22.462 1.00 0.00 C ATOM 230 O LYS A 16 12.893 11.381 22.752 1.00 0.00 O ATOM 231 CB LYS A 16 14.844 13.650 22.715 1.00 0.00 C ATOM 232 CG LYS A 16 14.517 14.117 24.142 1.00 0.00 C ATOM 233 CD LYS A 16 15.802 14.505 24.879 1.00 0.00 C ATOM 234 CE LYS A 16 15.459 15.109 26.240 1.00 0.00 C ATOM 235 NZ LYS A 16 16.673 15.366 27.021 1.00 0.00 N ATOM 0 H LYS A 16 12.423 15.140 22.238 1.00 0.00 H new ATOM 0 HA LYS A 16 13.891 13.000 20.878 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.380 12.702 22.767 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.517 14.372 22.252 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.838 14.969 24.107 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.004 13.322 24.684 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.435 13.628 25.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.369 15.222 24.286 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.908 16.039 26.101 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.806 14.431 26.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.414 15.776 27.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.184 14.473 27.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.283 16.032 26.505 1.00 0.00 H new HETATM 249 N NH2 A 17 11.344 12.994 22.706 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 29.762 13.779 15.641 1.00 0.00 C HETATM 254 O ACE B 0 28.775 13.444 16.292 1.00 0.00 O HETATM 255 CH3 ACE B 0 29.988 13.154 14.272 1.00 0.00 C HETATM 0 H1 ACE B 0 30.001 13.936 13.513 1.00 0.00 H new HETATM 0 H2 ACE B 0 30.942 12.627 14.266 1.00 0.00 H new HETATM 0 H3 ACE B 0 29.183 12.451 14.056 1.00 0.00 H new ATOM 259 N ASP B 1 30.653 14.694 16.055 1.00 0.00 N ATOM 260 CA ASP B 1 30.491 15.468 17.282 1.00 0.00 C ATOM 261 C ASP B 1 29.291 16.416 17.158 1.00 0.00 C ATOM 262 O ASP B 1 28.980 16.887 16.064 1.00 0.00 O ATOM 263 CB ASP B 1 31.778 16.239 17.615 1.00 0.00 C ATOM 264 CG ASP B 1 31.690 16.940 18.974 1.00 0.00 C ATOM 265 OD1 ASP B 1 31.398 16.252 19.973 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.931 18.165 19.000 1.00 0.00 O ATOM 0 H ASP B 1 31.507 14.914 15.542 1.00 0.00 H new ATOM 0 HA ASP B 1 30.297 14.780 18.105 1.00 0.00 H new ATOM 0 HB2 ASP B 1 32.623 15.551 17.616 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.970 16.978 16.837 1.00 0.00 H new ATOM 271 N ALA B 2 28.641 16.701 18.293 1.00 0.00 N ATOM 272 CA ALA B 2 27.550 17.662 18.418 1.00 0.00 C ATOM 273 C ALA B 2 27.894 18.785 19.402 1.00 0.00 C ATOM 274 O ALA B 2 27.405 19.897 19.214 1.00 0.00 O ATOM 275 CB ALA B 2 26.301 16.917 18.885 1.00 0.00 C ATOM 0 H ALA B 2 28.872 16.250 19.178 1.00 0.00 H new ATOM 0 HA ALA B 2 27.376 18.127 17.448 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.474 17.620 18.984 1.00 0.00 H new ATOM 0 HB2 ALA B 2 26.040 16.151 18.155 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.496 16.448 19.849 1.00 0.00 H new ATOM 281 N GLU B 3 28.728 18.503 20.417 1.00 0.00 N ATOM 282 CA GLU B 3 29.076 19.385 21.535 1.00 0.00 C ATOM 283 C GLU B 3 29.829 20.656 21.100 1.00 0.00 C ATOM 284 O GLU B 3 29.777 21.661 21.806 1.00 0.00 O ATOM 285 CB GLU B 3 29.835 18.534 22.567 1.00 0.00 C ATOM 286 CG GLU B 3 29.989 19.155 23.964 1.00 0.00 C ATOM 287 CD GLU B 3 31.113 20.183 24.082 1.00 0.00 C ATOM 288 OE1 GLU B 3 32.214 19.911 23.552 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.865 21.216 24.738 1.00 0.00 O ATOM 0 H GLU B 3 29.202 17.602 20.479 1.00 0.00 H new ATOM 0 HA GLU B 3 28.170 19.786 21.990 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.321 17.578 22.670 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.829 18.321 22.173 1.00 0.00 H new ATOM 0 HG2 GLU B 3 29.048 19.631 24.241 1.00 0.00 H new ATOM 0 HG3 GLU B 3 30.167 18.357 24.685 1.00 0.00 H new ATOM 296 N PHE B 4 30.451 20.650 19.912 1.00 0.00 N ATOM 297 CA PHE B 4 31.076 21.818 19.284 1.00 0.00 C ATOM 298 C PHE B 4 30.096 22.983 19.085 1.00 0.00 C ATOM 299 O PHE B 4 30.503 24.144 19.100 1.00 0.00 O ATOM 300 CB PHE B 4 31.640 21.395 17.919 1.00 0.00 C ATOM 301 CG PHE B 4 30.611 21.262 16.806 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.791 20.120 16.712 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.418 22.330 15.910 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.777 20.060 15.738 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.407 22.263 14.937 1.00 0.00 C ATOM 306 CZ PHE B 4 28.587 21.128 14.849 1.00 0.00 C ATOM 0 H PHE B 4 30.534 19.805 19.346 1.00 0.00 H new ATOM 0 HA PHE B 4 31.863 22.172 19.950 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.391 22.123 17.613 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.151 20.439 18.035 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.941 19.291 17.387 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.049 23.204 15.971 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.143 19.188 15.675 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.261 23.087 14.255 1.00 0.00 H new ATOM 0 HZ PHE B 4 27.812 21.077 14.099 1.00 0.00 H new ATOM 316 N GLY B 5 28.816 22.648 18.874 1.00 0.00 N ATOM 317 CA GLY B 5 27.708 23.561 18.669 1.00 0.00 C ATOM 318 C GLY B 5 26.515 23.200 19.555 1.00 0.00 C ATOM 319 O GLY B 5 25.399 23.580 19.217 1.00 0.00 O ATOM 0 H GLY B 5 28.520 21.672 18.842 1.00 0.00 H new ATOM 0 HA2 GLY B 5 28.029 24.580 18.886 1.00 0.00 H new ATOM 0 HA3 GLY B 5 27.405 23.539 17.622 1.00 0.00 H new ATOM 323 N HIS B 6 26.735 22.471 20.660 1.00 0.00 N ATOM 324 CA HIS B 6 25.728 22.125 21.657 1.00 0.00 C ATOM 325 C HIS B 6 26.289 22.461 23.039 1.00 0.00 C ATOM 326 O HIS B 6 27.275 21.868 23.475 1.00 0.00 O ATOM 327 CB HIS B 6 25.335 20.637 21.536 1.00 0.00 C ATOM 328 CG HIS B 6 24.519 20.082 22.679 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.152 19.788 22.638 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.023 19.696 23.889 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.879 19.242 23.837 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.975 19.186 24.609 1.00 0.00 N ATOM 0 H HIS B 6 27.656 22.095 20.886 1.00 0.00 H new ATOM 0 HA HIS B 6 24.817 22.701 21.496 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.772 20.503 20.612 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.246 20.046 21.443 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.049 19.777 24.215 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.903 18.893 24.139 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.020 18.827 25.563 1.00 0.00 H new ATOM 340 N ASP B 7 25.605 23.374 23.739 1.00 0.00 N ATOM 341 CA ASP B 7 25.656 23.474 25.196 1.00 0.00 C ATOM 342 C ASP B 7 24.420 22.779 25.780 1.00 0.00 C ATOM 343 O ASP B 7 24.537 22.078 26.786 1.00 0.00 O ATOM 344 CB ASP B 7 25.767 24.943 25.641 1.00 0.00 C ATOM 345 CG ASP B 7 24.490 25.765 25.443 1.00 0.00 C ATOM 346 OD1 ASP B 7 24.276 26.230 24.303 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.749 25.921 26.439 1.00 0.00 O ATOM 0 H ASP B 7 24.997 24.068 23.304 1.00 0.00 H new ATOM 0 HA ASP B 7 26.547 22.972 25.575 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.042 24.970 26.695 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.578 25.417 25.088 1.00 0.00 H new ATOM 352 N SER B 8 23.267 22.919 25.101 1.00 0.00 N ATOM 353 CA SER B 8 22.011 22.262 25.424 1.00 0.00 C ATOM 354 C SER B 8 20.998 22.438 24.283 1.00 0.00 C ATOM 355 O SER B 8 20.863 21.536 23.458 1.00 0.00 O ATOM 356 CB SER B 8 21.480 22.673 26.811 1.00 0.00 C ATOM 357 OG SER B 8 21.192 24.052 26.931 1.00 0.00 O ATOM 0 H SER B 8 23.194 23.520 24.280 1.00 0.00 H new ATOM 0 HA SER B 8 22.191 21.190 25.508 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.576 22.103 27.026 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.216 22.399 27.566 1.00 0.00 H new ATOM 0 HG SER B 8 22.011 24.571 26.788 1.00 0.00 H new ATOM 363 N GLY B 9 20.255 23.551 24.250 1.00 0.00 N ATOM 364 CA GLY B 9 19.000 23.634 23.516 1.00 0.00 C ATOM 365 C GLY B 9 17.924 22.838 24.257 1.00 0.00 C ATOM 366 O GLY B 9 17.218 22.044 23.642 1.00 0.00 O ATOM 0 H GLY B 9 20.511 24.413 24.732 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.693 24.675 23.415 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.129 23.241 22.508 1.00 0.00 H new ATOM 370 N PHE B 10 17.846 23.049 25.580 1.00 0.00 N ATOM 371 CA PHE B 10 17.039 22.318 26.549 1.00 0.00 C ATOM 372 C PHE B 10 15.541 22.670 26.424 1.00 0.00 C ATOM 373 O PHE B 10 14.905 22.213 25.476 1.00 0.00 O ATOM 374 CB PHE B 10 17.657 22.579 27.934 1.00 0.00 C ATOM 375 CG PHE B 10 17.306 21.549 28.979 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.902 20.275 28.932 1.00 0.00 C ATOM 377 CD2 PHE B 10 16.410 21.866 30.012 1.00 0.00 C ATOM 378 CE1 PHE B 10 17.583 19.317 29.908 1.00 0.00 C ATOM 379 CE2 PHE B 10 16.085 20.909 30.986 1.00 0.00 C ATOM 380 CZ PHE B 10 16.666 19.630 30.926 1.00 0.00 C ATOM 0 H PHE B 10 18.387 23.790 26.025 1.00 0.00 H new ATOM 0 HA PHE B 10 17.057 21.244 26.365 1.00 0.00 H new ATOM 0 HB2 PHE B 10 18.741 22.620 27.832 1.00 0.00 H new ATOM 0 HB3 PHE B 10 17.332 23.559 28.284 1.00 0.00 H new ATOM 0 HD1 PHE B 10 18.603 20.035 28.147 1.00 0.00 H new ATOM 0 HD2 PHE B 10 15.969 22.851 30.058 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.042 18.340 29.876 1.00 0.00 H new ATOM 0 HE2 PHE B 10 15.392 21.154 31.777 1.00 0.00 H new ATOM 0 HZ PHE B 10 16.407 18.886 31.665 1.00 0.00 H new ATOM 390 N GLU B 11 14.977 23.473 27.347 1.00 0.00 N ATOM 391 CA GLU B 11 13.701 24.174 27.150 1.00 0.00 C ATOM 392 C GLU B 11 13.931 25.523 26.443 1.00 0.00 C ATOM 393 O GLU B 11 13.096 25.956 25.651 1.00 0.00 O ATOM 394 CB GLU B 11 12.931 24.313 28.479 1.00 0.00 C ATOM 395 CG GLU B 11 13.353 25.449 29.427 1.00 0.00 C ATOM 396 CD GLU B 11 14.717 25.236 30.078 1.00 0.00 C ATOM 397 OE1 GLU B 11 15.733 25.603 29.447 1.00 0.00 O ATOM 398 OE2 GLU B 11 14.728 24.716 31.212 1.00 0.00 O ATOM 0 H GLU B 11 15.401 23.652 28.257 1.00 0.00 H new ATOM 0 HA GLU B 11 13.067 23.577 26.494 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.875 24.445 28.244 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.021 23.371 29.021 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.369 26.386 28.871 1.00 0.00 H new ATOM 0 HG3 GLU B 11 12.601 25.555 30.209 1.00 0.00 H new ATOM 405 N VAL B 12 15.115 26.119 26.659 1.00 0.00 N ATOM 406 CA VAL B 12 15.810 27.001 25.726 1.00 0.00 C ATOM 407 C VAL B 12 16.049 26.241 24.408 1.00 0.00 C ATOM 408 O VAL B 12 16.002 25.015 24.392 1.00 0.00 O ATOM 409 CB VAL B 12 17.126 27.474 26.396 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.196 26.368 26.473 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.716 28.722 25.723 1.00 0.00 C ATOM 0 H VAL B 12 15.631 25.989 27.529 1.00 0.00 H new ATOM 0 HA VAL B 12 15.221 27.886 25.486 1.00 0.00 H new ATOM 0 HB VAL B 12 16.840 27.735 27.415 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.093 26.762 26.952 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.812 25.530 27.055 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.441 26.029 25.467 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.636 29.009 26.232 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.933 28.503 24.677 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.998 29.540 25.781 1.00 0.00 H new ATOM 421 N ARG B 13 16.330 26.944 23.306 1.00 0.00 N ATOM 422 CA ARG B 13 16.707 26.333 22.031 1.00 0.00 C ATOM 423 C ARG B 13 18.192 26.588 21.725 1.00 0.00 C ATOM 424 O ARG B 13 18.819 27.452 22.339 1.00 0.00 O ATOM 425 CB ARG B 13 15.760 26.813 20.911 1.00 0.00 C ATOM 426 CG ARG B 13 15.946 28.268 20.455 1.00 0.00 C ATOM 427 CD ARG B 13 15.227 29.315 21.308 1.00 0.00 C ATOM 428 NE ARG B 13 13.772 29.243 21.126 1.00 0.00 N ATOM 429 CZ ARG B 13 12.879 30.066 21.695 1.00 0.00 C ATOM 430 NH1 ARG B 13 13.262 31.017 22.554 1.00 0.00 N ATOM 431 NH2 ARG B 13 11.585 29.938 21.396 1.00 0.00 N ATOM 0 H ARG B 13 16.301 27.963 23.276 1.00 0.00 H new ATOM 0 HA ARG B 13 16.593 25.251 22.096 1.00 0.00 H new ATOM 0 HB2 ARG B 13 15.891 26.162 20.047 1.00 0.00 H new ATOM 0 HB3 ARG B 13 14.732 26.688 21.252 1.00 0.00 H new ATOM 0 HG2 ARG B 13 17.012 28.497 20.449 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.595 28.357 19.427 1.00 0.00 H new ATOM 0 HD2 ARG B 13 15.472 29.162 22.359 1.00 0.00 H new ATOM 0 HD3 ARG B 13 15.580 30.311 21.040 1.00 0.00 H new ATOM 0 HE ARG B 13 13.411 28.508 20.518 1.00 0.00 H new ATOM 0 HH11 ARG B 13 14.249 31.126 22.787 1.00 0.00 H new ATOM 0 HH12 ARG B 13 12.567 31.633 22.976 1.00 0.00 H new ATOM 0 HH21 ARG B 13 11.282 29.219 20.739 1.00 0.00 H new ATOM 0 HH22 ARG B 13 10.899 30.560 21.824 1.00 0.00 H new ATOM 445 N HIS B 14 18.748 25.852 20.753 1.00 0.00 N ATOM 446 CA HIS B 14 20.038 26.166 20.143 1.00 0.00 C ATOM 447 C HIS B 14 19.979 27.566 19.537 1.00 0.00 C ATOM 448 O HIS B 14 19.023 27.893 18.834 1.00 0.00 O ATOM 449 CB HIS B 14 20.380 25.167 19.029 1.00 0.00 C ATOM 450 CG HIS B 14 21.095 23.927 19.480 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.390 23.611 19.163 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.575 22.865 20.169 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.650 22.402 19.676 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.576 21.898 20.302 1.00 0.00 N ATOM 0 H HIS B 14 18.308 25.016 20.368 1.00 0.00 H new ATOM 0 HA HIS B 14 20.804 26.110 20.916 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.456 24.873 18.530 1.00 0.00 H new ATOM 0 HB3 HIS B 14 20.997 25.673 18.286 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.039 24.192 18.632 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.566 22.787 20.545 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.602 21.898 19.596 1.00 0.00 H new ATOM 462 N GLN B 15 21.016 28.367 19.797 1.00 0.00 N ATOM 463 CA GLN B 15 21.124 29.754 19.362 1.00 0.00 C ATOM 464 C GLN B 15 22.563 30.055 18.939 1.00 0.00 C ATOM 465 O GLN B 15 23.513 29.410 19.383 1.00 0.00 O ATOM 466 CB GLN B 15 20.696 30.700 20.497 1.00 0.00 C ATOM 467 CG GLN B 15 19.182 30.733 20.756 1.00 0.00 C ATOM 468 CD GLN B 15 18.395 31.350 19.596 1.00 0.00 C ATOM 469 OE1 GLN B 15 18.379 32.566 19.443 1.00 0.00 O ATOM 470 NE2 GLN B 15 17.748 30.536 18.766 1.00 0.00 N ATOM 0 H GLN B 15 21.826 28.054 20.333 1.00 0.00 H new ATOM 0 HA GLN B 15 20.464 29.911 18.509 1.00 0.00 H new ATOM 0 HB2 GLN B 15 21.203 30.401 21.414 1.00 0.00 H new ATOM 0 HB3 GLN B 15 21.034 31.709 20.260 1.00 0.00 H new ATOM 0 HG2 GLN B 15 18.826 29.718 20.931 1.00 0.00 H new ATOM 0 HG3 GLN B 15 18.986 31.301 21.665 1.00 0.00 H new ATOM 0 HE21 GLN B 15 17.777 29.527 18.915 1.00 0.00 H new ATOM 0 HE22 GLN B 15 17.223 30.921 17.981 1.00 0.00 H new ATOM 479 N LYS B 16 22.704 31.062 18.072 1.00 0.00 N ATOM 480 CA LYS B 16 23.971 31.457 17.472 1.00 0.00 C ATOM 481 C LYS B 16 24.729 32.395 18.413 1.00 0.00 C ATOM 482 O LYS B 16 24.140 33.261 19.055 1.00 0.00 O ATOM 483 CB LYS B 16 23.696 32.121 16.115 1.00 0.00 C ATOM 484 CG LYS B 16 23.117 31.102 15.122 1.00 0.00 C ATOM 485 CD LYS B 16 22.680 31.760 13.809 1.00 0.00 C ATOM 486 CE LYS B 16 21.865 30.794 12.947 1.00 0.00 C ATOM 487 NZ LYS B 16 22.651 29.610 12.578 1.00 0.00 N ATOM 0 H LYS B 16 21.919 31.635 17.764 1.00 0.00 H new ATOM 0 HA LYS B 16 24.598 30.580 17.310 1.00 0.00 H new ATOM 0 HB2 LYS B 16 22.998 32.948 16.244 1.00 0.00 H new ATOM 0 HB3 LYS B 16 24.619 32.542 15.716 1.00 0.00 H new ATOM 0 HG2 LYS B 16 23.864 30.336 14.912 1.00 0.00 H new ATOM 0 HG3 LYS B 16 22.264 30.599 15.576 1.00 0.00 H new ATOM 0 HD2 LYS B 16 22.086 32.648 14.025 1.00 0.00 H new ATOM 0 HD3 LYS B 16 23.559 32.091 13.256 1.00 0.00 H new ATOM 0 HE2 LYS B 16 20.972 30.485 13.490 1.00 0.00 H new ATOM 0 HE3 LYS B 16 21.529 31.305 12.045 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 22.120 29.043 11.886 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 23.555 29.910 12.160 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 22.835 29.037 13.426 1.00 0.00 H new HETATM 501 N NH2 B 17 26.053 32.248 18.475 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.743 19.961 21.066 1.00 0.00 ZN