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= 0.00393 USER MOD Single : A 15 GLN : amide:sc= 0.33 X(o=0.33,f=-0.006) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -140:sc= 0.0331 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.145) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 30.170 10.914 22.266 1.00 0.00 C HETATM 2 O ACE A 0 30.181 10.149 23.231 1.00 0.00 O HETATM 3 CH3 ACE A 0 30.954 10.547 21.013 1.00 0.00 C HETATM 0 H1 ACE A 0 30.273 10.476 20.165 1.00 0.00 H new HETATM 0 H2 ACE A 0 31.702 11.315 20.814 1.00 0.00 H new HETATM 0 H3 ACE A 0 31.449 9.588 21.162 1.00 0.00 H new ATOM 7 N ASP A 1 29.487 12.069 22.241 1.00 0.00 N ATOM 8 CA ASP A 1 28.657 12.552 23.341 1.00 0.00 C ATOM 9 C ASP A 1 27.628 13.589 22.869 1.00 0.00 C ATOM 10 O ASP A 1 27.897 14.380 21.963 1.00 0.00 O ATOM 11 CB ASP A 1 29.536 13.131 24.464 1.00 0.00 C ATOM 12 CG ASP A 1 28.737 13.351 25.751 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.233 12.346 26.300 1.00 0.00 O ATOM 14 OD2 ASP A 1 28.621 14.522 26.169 1.00 0.00 O ATOM 0 H ASP A 1 29.500 12.700 21.439 1.00 0.00 H new ATOM 0 HA ASP A 1 28.102 11.699 23.733 1.00 0.00 H new ATOM 0 HB2 ASP A 1 30.366 12.453 24.662 1.00 0.00 H new ATOM 0 HB3 ASP A 1 29.968 14.077 24.137 1.00 0.00 H new ATOM 19 N ALA A 2 26.460 13.560 23.532 1.00 0.00 N ATOM 20 CA ALA A 2 25.343 14.510 23.484 1.00 0.00 C ATOM 21 C ALA A 2 24.319 14.220 22.373 1.00 0.00 C ATOM 22 O ALA A 2 23.258 14.842 22.381 1.00 0.00 O ATOM 23 CB ALA A 2 25.822 15.972 23.445 1.00 0.00 C ATOM 0 H ALA A 2 26.258 12.796 24.176 1.00 0.00 H new ATOM 0 HA ALA A 2 24.809 14.360 24.422 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.959 16.637 23.410 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.409 16.186 24.338 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.438 16.130 22.559 1.00 0.00 H new ATOM 29 N GLU A 3 24.605 13.292 21.442 1.00 0.00 N ATOM 30 CA GLU A 3 23.796 13.039 20.242 1.00 0.00 C ATOM 31 C GLU A 3 22.400 12.461 20.535 1.00 0.00 C ATOM 32 O GLU A 3 21.534 12.525 19.665 1.00 0.00 O ATOM 33 CB GLU A 3 24.516 12.081 19.274 1.00 0.00 C ATOM 34 CG GLU A 3 25.977 12.444 18.948 1.00 0.00 C ATOM 35 CD GLU A 3 27.001 11.599 19.716 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.739 11.290 20.899 1.00 0.00 O ATOM 37 OE2 GLU A 3 28.036 11.263 19.100 1.00 0.00 O ATOM 0 H GLU A 3 25.423 12.686 21.507 1.00 0.00 H new ATOM 0 HA GLU A 3 23.664 14.022 19.791 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.495 11.078 19.700 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.952 12.043 18.342 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.144 12.320 17.878 1.00 0.00 H new ATOM 0 HG3 GLU A 3 26.142 13.497 19.176 1.00 0.00 H new ATOM 44 N PHE A 4 22.190 11.882 21.727 1.00 0.00 N ATOM 45 CA PHE A 4 21.013 11.087 22.083 1.00 0.00 C ATOM 46 C PHE A 4 19.688 11.857 21.979 1.00 0.00 C ATOM 47 O PHE A 4 18.682 11.271 21.578 1.00 0.00 O ATOM 48 CB PHE A 4 21.212 10.519 23.498 1.00 0.00 C ATOM 49 CG PHE A 4 21.301 11.547 24.616 1.00 0.00 C ATOM 50 CD1 PHE A 4 22.524 12.184 24.904 1.00 0.00 C ATOM 51 CD2 PHE A 4 20.161 11.861 25.381 1.00 0.00 C ATOM 52 CE1 PHE A 4 22.611 13.115 25.953 1.00 0.00 C ATOM 53 CE2 PHE A 4 20.246 12.801 26.423 1.00 0.00 C ATOM 54 CZ PHE A 4 21.471 13.424 26.715 1.00 0.00 C ATOM 0 H PHE A 4 22.859 11.959 22.493 1.00 0.00 H new ATOM 0 HA PHE A 4 20.929 10.280 21.355 1.00 0.00 H new ATOM 0 HB2 PHE A 4 20.386 9.842 23.717 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.124 9.922 23.505 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.400 11.955 24.315 1.00 0.00 H new ATOM 0 HD2 PHE A 4 19.219 11.378 25.167 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.554 13.593 26.174 1.00 0.00 H new ATOM 0 HE2 PHE A 4 19.367 13.045 27.001 1.00 0.00 H new ATOM 0 HZ PHE A 4 21.537 14.138 27.523 1.00 0.00 H new ATOM 64 N GLY A 5 19.697 13.155 22.317 1.00 0.00 N ATOM 65 CA GLY A 5 18.573 14.075 22.167 1.00 0.00 C ATOM 66 C GLY A 5 18.908 15.287 21.298 1.00 0.00 C ATOM 67 O GLY A 5 18.040 16.130 21.092 1.00 0.00 O ATOM 0 H GLY A 5 20.521 13.604 22.717 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.730 13.542 21.728 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.256 14.417 23.152 1.00 0.00 H new ATOM 71 N HIS A 6 20.146 15.388 20.799 1.00 0.00 N ATOM 72 CA HIS A 6 20.596 16.473 19.940 1.00 0.00 C ATOM 73 C HIS A 6 20.264 16.179 18.470 1.00 0.00 C ATOM 74 O HIS A 6 20.141 15.029 18.050 1.00 0.00 O ATOM 75 CB HIS A 6 22.082 16.712 20.207 1.00 0.00 C ATOM 76 CG HIS A 6 22.708 17.810 19.400 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.678 19.173 19.707 1.00 0.00 N ATOM 78 CD2 HIS A 6 23.452 17.615 18.276 1.00 0.00 C ATOM 79 CE1 HIS A 6 23.412 19.758 18.745 1.00 0.00 C ATOM 80 NE2 HIS A 6 23.901 18.849 17.886 1.00 0.00 N ATOM 0 H HIS A 6 20.873 14.699 20.990 1.00 0.00 H new ATOM 0 HA HIS A 6 20.067 17.398 20.168 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.212 16.941 21.265 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.623 15.786 20.012 1.00 0.00 H new ATOM 0 HD2 HIS A 6 23.649 16.672 17.788 1.00 0.00 H new ATOM 0 HE1 HIS A 6 23.586 20.821 18.672 1.00 0.00 H new ATOM 0 HE2 HIS A 6 24.501 19.043 17.084 1.00 0.00 H new ATOM 88 N ASP A 7 20.057 17.262 17.714 1.00 0.00 N ATOM 89 CA ASP A 7 19.129 17.311 16.586 1.00 0.00 C ATOM 90 C ASP A 7 19.235 18.674 15.871 1.00 0.00 C ATOM 91 O ASP A 7 20.190 19.419 16.106 1.00 0.00 O ATOM 92 CB ASP A 7 17.694 17.055 17.104 1.00 0.00 C ATOM 93 CG ASP A 7 17.173 18.188 18.001 1.00 0.00 C ATOM 94 OD1 ASP A 7 17.909 18.601 18.924 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.040 18.647 17.747 1.00 0.00 O ATOM 0 H ASP A 7 20.541 18.145 17.875 1.00 0.00 H new ATOM 0 HA ASP A 7 19.382 16.538 15.860 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.022 16.933 16.254 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.676 16.119 17.662 1.00 0.00 H new ATOM 100 N SER A 8 18.234 19.027 15.045 1.00 0.00 N ATOM 101 CA SER A 8 18.057 20.378 14.507 1.00 0.00 C ATOM 102 C SER A 8 18.164 21.410 15.634 1.00 0.00 C ATOM 103 O SER A 8 19.014 22.299 15.568 1.00 0.00 O ATOM 104 CB SER A 8 16.703 20.504 13.784 1.00 0.00 C ATOM 105 OG SER A 8 15.613 20.026 14.552 1.00 0.00 O ATOM 0 H SER A 8 17.519 18.370 14.731 1.00 0.00 H new ATOM 0 HA SER A 8 18.847 20.569 13.780 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.530 21.550 13.531 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.747 19.952 12.845 1.00 0.00 H new ATOM 0 HG SER A 8 14.782 20.133 14.043 1.00 0.00 H new ATOM 111 N GLY A 9 17.350 21.229 16.686 1.00 0.00 N ATOM 112 CA GLY A 9 17.495 21.874 17.980 1.00 0.00 C ATOM 113 C GLY A 9 17.250 23.383 17.961 1.00 0.00 C ATOM 114 O GLY A 9 17.409 24.005 19.004 1.00 0.00 O ATOM 0 H GLY A 9 16.545 20.604 16.647 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.800 21.414 18.682 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.500 21.686 18.356 1.00 0.00 H new ATOM 118 N PHE A 10 16.889 23.972 16.813 1.00 0.00 N ATOM 119 CA PHE A 10 16.967 25.410 16.559 1.00 0.00 C ATOM 120 C PHE A 10 15.636 26.165 16.693 1.00 0.00 C ATOM 121 O PHE A 10 15.602 27.370 16.466 1.00 0.00 O ATOM 122 CB PHE A 10 17.642 25.622 15.196 1.00 0.00 C ATOM 123 CG PHE A 10 17.131 24.879 13.966 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.778 24.521 13.794 1.00 0.00 C ATOM 125 CD2 PHE A 10 18.058 24.565 12.952 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.374 23.850 12.627 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.650 23.893 11.789 1.00 0.00 C ATOM 128 CZ PHE A 10 16.305 23.531 11.628 1.00 0.00 C ATOM 0 H PHE A 10 16.526 23.446 16.018 1.00 0.00 H new ATOM 0 HA PHE A 10 17.572 25.856 17.348 1.00 0.00 H new ATOM 0 HB2 PHE A 10 17.594 26.688 14.973 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.695 25.368 15.313 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.053 24.762 14.558 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.094 24.845 13.071 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.337 23.578 12.498 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.370 23.655 11.020 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.987 23.008 10.738 1.00 0.00 H new ATOM 138 N GLU A 11 14.556 25.478 17.082 1.00 0.00 N ATOM 139 CA GLU A 11 13.234 26.054 17.321 1.00 0.00 C ATOM 140 C GLU A 11 12.504 25.137 18.299 1.00 0.00 C ATOM 141 O GLU A 11 12.129 25.570 19.387 1.00 0.00 O ATOM 142 CB GLU A 11 12.477 26.213 15.994 1.00 0.00 C ATOM 143 CG GLU A 11 11.143 26.944 16.189 1.00 0.00 C ATOM 144 CD GLU A 11 10.505 27.321 14.852 1.00 0.00 C ATOM 145 OE1 GLU A 11 10.339 26.405 14.015 1.00 0.00 O ATOM 146 OE2 GLU A 11 10.196 28.521 14.687 1.00 0.00 O ATOM 0 H GLU A 11 14.583 24.471 17.244 1.00 0.00 H new ATOM 0 HA GLU A 11 13.309 27.052 17.754 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.095 26.765 15.286 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.294 25.231 15.559 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.459 26.309 16.753 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.304 27.844 16.782 1.00 0.00 H new ATOM 153 N VAL A 12 12.430 23.848 17.939 1.00 0.00 N ATOM 154 CA VAL A 12 12.371 22.731 18.873 1.00 0.00 C ATOM 155 C VAL A 12 13.609 22.773 19.780 1.00 0.00 C ATOM 156 O VAL A 12 14.682 23.172 19.338 1.00 0.00 O ATOM 157 CB VAL A 12 12.263 21.419 18.071 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.522 21.116 17.236 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.926 20.234 18.982 1.00 0.00 C ATOM 0 H VAL A 12 12.409 23.553 16.963 1.00 0.00 H new ATOM 0 HA VAL A 12 11.494 22.796 19.517 1.00 0.00 H new ATOM 0 HB VAL A 12 11.443 21.565 17.367 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.383 20.180 16.695 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.690 21.925 16.525 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.385 21.029 17.897 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.857 19.324 18.385 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.708 20.118 19.732 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.972 20.416 19.478 1.00 0.00 H new ATOM 169 N ARG A 13 13.462 22.393 21.053 1.00 0.00 N ATOM 170 CA ARG A 13 14.510 22.580 22.058 1.00 0.00 C ATOM 171 C ARG A 13 15.492 21.406 22.085 1.00 0.00 C ATOM 172 O ARG A 13 16.623 21.594 22.522 1.00 0.00 O ATOM 173 CB ARG A 13 13.881 22.778 23.444 1.00 0.00 C ATOM 174 CG ARG A 13 13.254 24.167 23.651 1.00 0.00 C ATOM 175 CD ARG A 13 12.110 24.549 22.705 1.00 0.00 C ATOM 176 NE ARG A 13 11.012 23.573 22.761 1.00 0.00 N ATOM 177 CZ ARG A 13 9.990 23.476 21.898 1.00 0.00 C ATOM 178 NH1 ARG A 13 9.824 24.337 20.888 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.113 22.483 22.056 1.00 0.00 N ATOM 0 H ARG A 13 12.617 21.949 21.413 1.00 0.00 H new ATOM 0 HA ARG A 13 15.074 23.472 21.785 1.00 0.00 H new ATOM 0 HB2 ARG A 13 13.115 22.018 23.596 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.645 22.618 24.205 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.884 24.225 24.675 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.041 24.915 23.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.733 25.537 22.969 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.488 24.615 21.685 1.00 0.00 H new ATOM 0 HE ARG A 13 11.029 22.905 23.531 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.488 25.100 20.754 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.034 24.231 20.252 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.228 21.818 22.821 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.328 22.389 21.412 1.00 0.00 H new ATOM 193 N HIS A 14 15.058 20.232 21.606 1.00 0.00 N ATOM 194 CA HIS A 14 15.776 18.963 21.514 1.00 0.00 C ATOM 195 C HIS A 14 14.789 17.864 21.101 1.00 0.00 C ATOM 196 O HIS A 14 13.599 17.956 21.403 1.00 0.00 O ATOM 197 CB HIS A 14 16.543 18.599 22.806 1.00 0.00 C ATOM 198 CG HIS A 14 18.046 18.755 22.727 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.959 18.022 23.451 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.770 19.562 21.886 1.00 0.00 C ATOM 201 CE1 HIS A 14 20.189 18.372 23.044 1.00 0.00 C ATOM 202 NE2 HIS A 14 20.128 19.313 22.091 1.00 0.00 N ATOM 0 H HIS A 14 14.109 20.144 21.241 1.00 0.00 H new ATOM 0 HA HIS A 14 16.549 19.064 20.752 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.171 19.223 23.619 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.314 17.566 23.067 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.739 17.333 24.171 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.358 20.271 21.183 1.00 0.00 H new ATOM 0 HE1 HIS A 14 21.105 17.952 23.432 1.00 0.00 H new ATOM 210 N GLN A 15 15.290 16.819 20.428 1.00 0.00 N ATOM 211 CA GLN A 15 14.508 15.673 19.978 1.00 0.00 C ATOM 212 C GLN A 15 15.294 14.380 20.224 1.00 0.00 C ATOM 213 O GLN A 15 16.268 14.101 19.523 1.00 0.00 O ATOM 214 CB GLN A 15 14.170 15.802 18.478 1.00 0.00 C ATOM 215 CG GLN A 15 13.195 16.941 18.155 1.00 0.00 C ATOM 216 CD GLN A 15 12.959 17.083 16.649 1.00 0.00 C ATOM 217 OE1 GLN A 15 11.988 16.568 16.103 1.00 0.00 O ATOM 218 NE2 GLN A 15 13.846 17.788 15.953 1.00 0.00 N ATOM 0 H GLN A 15 16.277 16.751 20.178 1.00 0.00 H new ATOM 0 HA GLN A 15 13.576 15.644 20.543 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.093 15.958 17.920 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.743 14.862 18.130 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.244 16.757 18.655 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.588 17.878 18.551 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.647 18.208 16.425 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.726 17.908 14.947 1.00 0.00 H new ATOM 227 N LYS A 16 14.820 13.570 21.181 1.00 0.00 N ATOM 228 CA LYS A 16 15.203 12.167 21.321 1.00 0.00 C ATOM 229 C LYS A 16 14.311 11.336 20.393 1.00 0.00 C ATOM 230 O LYS A 16 14.786 10.776 19.412 1.00 0.00 O ATOM 231 CB LYS A 16 15.057 11.682 22.776 1.00 0.00 C ATOM 232 CG LYS A 16 15.970 12.391 23.783 1.00 0.00 C ATOM 233 CD LYS A 16 15.721 11.817 25.180 1.00 0.00 C ATOM 234 CE LYS A 16 16.654 12.455 26.206 1.00 0.00 C ATOM 235 NZ LYS A 16 16.828 11.587 27.380 1.00 0.00 N ATOM 0 H LYS A 16 14.151 13.879 21.886 1.00 0.00 H new ATOM 0 HA LYS A 16 16.252 12.052 21.050 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.021 11.817 23.087 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.263 10.612 22.810 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.015 12.256 23.502 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.774 13.463 23.777 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.684 11.989 25.469 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.873 10.738 25.166 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.624 12.650 25.748 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.250 13.418 26.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.467 12.047 28.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.905 11.422 27.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.236 10.678 27.082 1.00 0.00 H new HETATM 249 N NH2 A 17 13.009 11.274 20.676 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.696 13.366 16.452 1.00 0.00 C HETATM 254 O ACE B 0 31.026 14.500 16.112 1.00 0.00 O HETATM 255 CH3 ACE B 0 30.825 12.227 15.448 1.00 0.00 C HETATM 0 H1 ACE B 0 31.503 11.470 15.842 1.00 0.00 H new HETATM 0 H2 ACE B 0 29.845 11.782 15.275 1.00 0.00 H new HETATM 0 H3 ACE B 0 31.219 12.613 14.508 1.00 0.00 H new ATOM 259 N ASP B 1 30.210 13.057 17.665 1.00 0.00 N ATOM 260 CA ASP B 1 29.993 13.994 18.774 1.00 0.00 C ATOM 261 C ASP B 1 28.800 14.925 18.479 1.00 0.00 C ATOM 262 O ASP B 1 28.036 14.698 17.538 1.00 0.00 O ATOM 263 CB ASP B 1 31.298 14.762 19.096 1.00 0.00 C ATOM 264 CG ASP B 1 31.445 15.110 20.577 1.00 0.00 C ATOM 265 OD1 ASP B 1 31.793 14.190 21.349 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.249 16.302 20.905 1.00 0.00 O ATOM 0 H ASP B 1 29.946 12.102 17.908 1.00 0.00 H new ATOM 0 HA ASP B 1 29.730 13.434 19.671 1.00 0.00 H new ATOM 0 HB2 ASP B 1 32.152 14.160 18.785 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.325 15.680 18.510 1.00 0.00 H new ATOM 271 N ALA B 2 28.666 16.000 19.265 1.00 0.00 N ATOM 272 CA ALA B 2 27.665 17.050 19.086 1.00 0.00 C ATOM 273 C ALA B 2 28.023 18.345 19.833 1.00 0.00 C ATOM 274 O ALA B 2 27.447 19.384 19.517 1.00 0.00 O ATOM 275 CB ALA B 2 26.297 16.519 19.529 1.00 0.00 C ATOM 0 H ALA B 2 29.273 16.165 20.068 1.00 0.00 H new ATOM 0 HA ALA B 2 27.635 17.312 18.028 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.545 17.297 19.398 1.00 0.00 H new ATOM 0 HB2 ALA B 2 26.030 15.652 18.925 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.341 16.230 20.579 1.00 0.00 H new ATOM 281 N GLU B 3 28.957 18.293 20.796 1.00 0.00 N ATOM 282 CA GLU B 3 29.268 19.378 21.730 1.00 0.00 C ATOM 283 C GLU B 3 30.096 20.517 21.125 1.00 0.00 C ATOM 284 O GLU B 3 30.162 21.588 21.722 1.00 0.00 O ATOM 285 CB GLU B 3 29.938 18.802 22.984 1.00 0.00 C ATOM 286 CG GLU B 3 29.024 17.786 23.688 1.00 0.00 C ATOM 287 CD GLU B 3 29.627 17.322 25.009 1.00 0.00 C ATOM 288 OE1 GLU B 3 30.730 16.745 24.963 1.00 0.00 O ATOM 289 OE2 GLU B 3 28.977 17.574 26.051 1.00 0.00 O ATOM 0 H GLU B 3 29.534 17.465 20.948 1.00 0.00 H new ATOM 0 HA GLU B 3 28.318 19.841 21.997 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.877 18.321 22.709 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.184 19.611 23.672 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.048 18.236 23.869 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.863 16.926 23.037 1.00 0.00 H new ATOM 296 N PHE B 4 30.654 20.334 19.921 1.00 0.00 N ATOM 297 CA PHE B 4 31.209 21.414 19.101 1.00 0.00 C ATOM 298 C PHE B 4 30.155 22.485 18.770 1.00 0.00 C ATOM 299 O PHE B 4 30.508 23.634 18.505 1.00 0.00 O ATOM 300 CB PHE B 4 31.767 20.801 17.808 1.00 0.00 C ATOM 301 CG PHE B 4 30.769 19.958 17.035 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.862 20.560 16.140 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.720 18.567 17.244 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.901 19.779 15.475 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.774 17.787 16.561 1.00 0.00 C ATOM 306 CZ PHE B 4 28.859 18.390 15.684 1.00 0.00 C ATOM 0 H PHE B 4 30.733 19.416 19.484 1.00 0.00 H new ATOM 0 HA PHE B 4 32.000 21.911 19.663 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.123 21.604 17.163 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.631 20.184 18.055 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.905 21.625 15.965 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.411 18.100 17.930 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.195 20.246 14.804 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.750 16.718 16.711 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.124 17.788 15.171 1.00 0.00 H new ATOM 316 N GLY B 5 28.873 22.093 18.795 1.00 0.00 N ATOM 317 CA GLY B 5 27.710 22.937 18.602 1.00 0.00 C ATOM 318 C GLY B 5 26.588 22.560 19.569 1.00 0.00 C ATOM 319 O GLY B 5 25.426 22.626 19.172 1.00 0.00 O ATOM 0 H GLY B 5 28.617 21.120 18.961 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.986 23.981 18.750 1.00 0.00 H new ATOM 0 HA3 GLY B 5 27.356 22.844 17.575 1.00 0.00 H new ATOM 323 N HIS B 6 26.918 22.161 20.811 1.00 0.00 N ATOM 324 CA HIS B 6 25.942 21.908 21.866 1.00 0.00 C ATOM 325 C HIS B 6 26.451 22.359 23.239 1.00 0.00 C ATOM 326 O HIS B 6 27.575 22.063 23.642 1.00 0.00 O ATOM 327 CB HIS B 6 25.483 20.436 21.890 1.00 0.00 C ATOM 328 CG HIS B 6 24.533 20.148 23.020 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.159 20.387 22.993 1.00 0.00 N ATOM 330 CD2 HIS B 6 24.902 19.774 24.281 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.740 20.167 24.250 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.760 19.795 25.040 1.00 0.00 N ATOM 0 H HIS B 6 27.882 22.006 21.105 1.00 0.00 H new ATOM 0 HA HIS B 6 25.067 22.514 21.631 1.00 0.00 H new ATOM 0 HB2 HIS B 6 25.001 20.194 20.943 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.355 19.788 21.978 1.00 0.00 H new ATOM 0 HD2 HIS B 6 25.896 19.514 24.614 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.718 20.275 24.581 1.00 0.00 H new ATOM 0 HE2 HIS B 6 23.696 19.568 26.032 1.00 0.00 H new ATOM 340 N ASP B 7 25.530 23.022 23.950 1.00 0.00 N ATOM 341 CA ASP B 7 25.616 23.553 25.309 1.00 0.00 C ATOM 342 C ASP B 7 24.257 24.175 25.676 1.00 0.00 C ATOM 343 O ASP B 7 23.802 24.032 26.811 1.00 0.00 O ATOM 344 CB ASP B 7 26.761 24.574 25.454 1.00 0.00 C ATOM 345 CG ASP B 7 26.659 25.744 24.468 1.00 0.00 C ATOM 346 OD1 ASP B 7 27.192 25.600 23.345 1.00 0.00 O ATOM 347 OD2 ASP B 7 26.039 26.762 24.844 1.00 0.00 O ATOM 0 H ASP B 7 24.615 23.217 23.543 1.00 0.00 H new ATOM 0 HA ASP B 7 25.846 22.741 25.999 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.763 24.965 26.472 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.713 24.065 25.306 1.00 0.00 H new ATOM 352 N SER B 8 23.591 24.802 24.691 1.00 0.00 N ATOM 353 CA SER B 8 22.184 25.181 24.730 1.00 0.00 C ATOM 354 C SER B 8 21.333 24.154 23.964 1.00 0.00 C ATOM 355 O SER B 8 21.863 23.194 23.401 1.00 0.00 O ATOM 356 CB SER B 8 22.021 26.616 24.210 1.00 0.00 C ATOM 357 OG SER B 8 22.356 26.723 22.846 1.00 0.00 O ATOM 0 H SER B 8 24.043 25.065 23.815 1.00 0.00 H new ATOM 0 HA SER B 8 21.820 25.173 25.757 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.991 26.940 24.357 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.653 27.287 24.792 1.00 0.00 H new ATOM 0 HG SER B 8 22.847 27.558 22.694 1.00 0.00 H new ATOM 363 N GLY B 9 20.006 24.339 23.972 1.00 0.00 N ATOM 364 CA GLY B 9 19.050 23.345 23.501 1.00 0.00 C ATOM 365 C GLY B 9 18.669 22.425 24.660 1.00 0.00 C ATOM 366 O GLY B 9 19.238 21.343 24.797 1.00 0.00 O ATOM 0 H GLY B 9 19.568 25.195 24.311 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.162 23.837 23.104 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.483 22.764 22.687 1.00 0.00 H new ATOM 370 N PHE B 10 17.701 22.871 25.475 1.00 0.00 N ATOM 371 CA PHE B 10 17.224 22.198 26.685 1.00 0.00 C ATOM 372 C PHE B 10 15.895 22.779 27.207 1.00 0.00 C ATOM 373 O PHE B 10 15.150 22.057 27.864 1.00 0.00 O ATOM 374 CB PHE B 10 18.310 22.250 27.779 1.00 0.00 C ATOM 375 CG PHE B 10 18.800 23.634 28.187 1.00 0.00 C ATOM 376 CD1 PHE B 10 18.043 24.424 29.075 1.00 0.00 C ATOM 377 CD2 PHE B 10 20.042 24.115 27.724 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.514 25.687 29.482 1.00 0.00 C ATOM 379 CE2 PHE B 10 20.522 25.368 28.153 1.00 0.00 C ATOM 380 CZ PHE B 10 19.758 26.153 29.031 1.00 0.00 C ATOM 0 H PHE B 10 17.211 23.748 25.298 1.00 0.00 H new ATOM 0 HA PHE B 10 17.024 21.160 26.421 1.00 0.00 H new ATOM 0 HB2 PHE B 10 17.924 21.750 28.667 1.00 0.00 H new ATOM 0 HB3 PHE B 10 19.168 21.672 27.435 1.00 0.00 H new ATOM 0 HD1 PHE B 10 17.097 24.059 29.445 1.00 0.00 H new ATOM 0 HD2 PHE B 10 20.627 23.521 27.038 1.00 0.00 H new ATOM 0 HE1 PHE B 10 17.917 26.298 30.142 1.00 0.00 H new ATOM 0 HE2 PHE B 10 21.480 25.726 27.806 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.127 27.114 29.359 1.00 0.00 H new ATOM 390 N GLU B 11 15.600 24.051 26.898 1.00 0.00 N ATOM 391 CA GLU B 11 14.403 24.815 27.272 1.00 0.00 C ATOM 392 C GLU B 11 14.457 26.141 26.504 1.00 0.00 C ATOM 393 O GLU B 11 13.526 26.484 25.777 1.00 0.00 O ATOM 394 CB GLU B 11 14.337 25.066 28.793 1.00 0.00 C ATOM 395 CG GLU B 11 13.048 25.814 29.169 1.00 0.00 C ATOM 396 CD GLU B 11 12.933 26.061 30.674 1.00 0.00 C ATOM 397 OE1 GLU B 11 13.665 26.947 31.169 1.00 0.00 O ATOM 398 OE2 GLU B 11 12.091 25.383 31.303 1.00 0.00 O ATOM 0 H GLU B 11 16.241 24.613 26.338 1.00 0.00 H new ATOM 0 HA GLU B 11 13.506 24.251 27.016 1.00 0.00 H new ATOM 0 HB2 GLU B 11 14.379 24.115 29.325 1.00 0.00 H new ATOM 0 HB3 GLU B 11 15.204 25.646 29.108 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.019 26.769 28.644 1.00 0.00 H new ATOM 0 HG3 GLU B 11 12.186 25.239 28.831 1.00 0.00 H new ATOM 405 N VAL B 12 15.606 26.823 26.589 1.00 0.00 N ATOM 406 CA VAL B 12 16.124 27.618 25.486 1.00 0.00 C ATOM 407 C VAL B 12 16.401 26.644 24.330 1.00 0.00 C ATOM 408 O VAL B 12 16.973 25.578 24.555 1.00 0.00 O ATOM 409 CB VAL B 12 17.389 28.375 25.966 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.631 27.478 26.101 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.720 29.569 25.064 1.00 0.00 C ATOM 0 H VAL B 12 16.194 26.835 27.422 1.00 0.00 H new ATOM 0 HA VAL B 12 15.422 28.377 25.140 1.00 0.00 H new ATOM 0 HB VAL B 12 17.134 28.735 26.963 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.477 28.076 26.441 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.432 26.687 26.824 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.866 27.034 25.134 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.613 30.070 25.437 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.899 29.219 24.047 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.884 30.269 25.065 1.00 0.00 H new ATOM 421 N ARG B 13 16.016 26.989 23.096 1.00 0.00 N ATOM 422 CA ARG B 13 16.496 26.262 21.920 1.00 0.00 C ATOM 423 C ARG B 13 17.934 26.700 21.596 1.00 0.00 C ATOM 424 O ARG B 13 18.458 27.631 22.211 1.00 0.00 O ATOM 425 CB ARG B 13 15.492 26.375 20.758 1.00 0.00 C ATOM 426 CG ARG B 13 15.127 27.789 20.288 1.00 0.00 C ATOM 427 CD ARG B 13 16.263 28.514 19.559 1.00 0.00 C ATOM 428 NE ARG B 13 15.763 29.525 18.613 1.00 0.00 N ATOM 429 CZ ARG B 13 15.003 30.597 18.892 1.00 0.00 C ATOM 430 NH1 ARG B 13 14.653 30.919 20.143 1.00 0.00 N ATOM 431 NH2 ARG B 13 14.578 31.359 17.882 1.00 0.00 N ATOM 0 H ARG B 13 15.380 27.759 22.889 1.00 0.00 H new ATOM 0 HA ARG B 13 16.552 25.192 22.122 1.00 0.00 H new ATOM 0 HB2 ARG B 13 15.897 25.829 19.906 1.00 0.00 H new ATOM 0 HB3 ARG B 13 14.573 25.869 21.054 1.00 0.00 H new ATOM 0 HG2 ARG B 13 14.263 27.729 19.626 1.00 0.00 H new ATOM 0 HG3 ARG B 13 14.826 28.382 21.152 1.00 0.00 H new ATOM 0 HD2 ARG B 13 16.913 28.994 20.290 1.00 0.00 H new ATOM 0 HD3 ARG B 13 16.870 27.786 19.022 1.00 0.00 H new ATOM 0 HE ARG B 13 16.023 29.397 17.635 1.00 0.00 H new ATOM 0 HH11 ARG B 13 14.965 30.342 20.924 1.00 0.00 H new ATOM 0 HH12 ARG B 13 14.074 31.741 20.315 1.00 0.00 H new ATOM 0 HH21 ARG B 13 14.831 31.122 16.923 1.00 0.00 H new ATOM 0 HH22 ARG B 13 14.000 32.178 18.069 1.00 0.00 H new ATOM 445 N HIS B 14 18.591 26.023 20.649 1.00 0.00 N ATOM 446 CA HIS B 14 19.967 26.324 20.275 1.00 0.00 C ATOM 447 C HIS B 14 20.109 27.773 19.820 1.00 0.00 C ATOM 448 O HIS B 14 19.374 28.244 18.952 1.00 0.00 O ATOM 449 CB HIS B 14 20.476 25.389 19.181 1.00 0.00 C ATOM 450 CG HIS B 14 21.044 24.103 19.705 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.383 23.818 19.817 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.353 23.018 20.170 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.486 22.588 20.337 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.277 22.052 20.567 1.00 0.00 N ATOM 0 H HIS B 14 18.180 25.252 20.123 1.00 0.00 H new ATOM 0 HA HIS B 14 20.575 26.170 21.166 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.657 25.163 18.498 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.241 25.905 18.601 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.156 24.430 19.553 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.278 22.926 20.221 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.422 22.091 20.545 1.00 0.00 H new ATOM 462 N GLN B 15 21.084 28.453 20.425 1.00 0.00 N ATOM 463 CA GLN B 15 21.423 29.843 20.169 1.00 0.00 C ATOM 464 C GLN B 15 22.323 29.893 18.932 1.00 0.00 C ATOM 465 O GLN B 15 23.247 29.089 18.828 1.00 0.00 O ATOM 466 CB GLN B 15 22.122 30.426 21.403 1.00 0.00 C ATOM 467 CG GLN B 15 21.230 30.379 22.657 1.00 0.00 C ATOM 468 CD GLN B 15 21.965 30.922 23.876 1.00 0.00 C ATOM 469 OE1 GLN B 15 21.637 31.992 24.375 1.00 0.00 O ATOM 470 NE2 GLN B 15 22.973 30.195 24.357 1.00 0.00 N ATOM 0 H GLN B 15 21.680 28.028 21.135 1.00 0.00 H new ATOM 0 HA GLN B 15 20.531 30.441 19.979 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.041 29.872 21.593 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.408 31.458 21.202 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.325 30.962 22.485 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.917 29.352 22.845 1.00 0.00 H new ATOM 0 HE21 GLN B 15 23.218 29.309 23.916 1.00 0.00 H new ATOM 0 HE22 GLN B 15 23.499 30.525 25.166 1.00 0.00 H new ATOM 479 N LYS B 16 22.014 30.817 18.007 1.00 0.00 N ATOM 480 CA LYS B 16 22.518 30.924 16.628 1.00 0.00 C ATOM 481 C LYS B 16 21.590 31.831 15.801 1.00 0.00 C ATOM 482 O LYS B 16 21.060 31.443 14.763 1.00 0.00 O ATOM 483 CB LYS B 16 22.814 29.558 15.959 1.00 0.00 C ATOM 484 CG LYS B 16 21.652 28.544 15.971 1.00 0.00 C ATOM 485 CD LYS B 16 22.181 27.106 16.047 1.00 0.00 C ATOM 486 CE LYS B 16 21.016 26.130 15.936 1.00 0.00 C ATOM 487 NZ LYS B 16 21.442 24.736 16.146 1.00 0.00 N ATOM 0 H LYS B 16 21.355 31.566 18.220 1.00 0.00 H new ATOM 0 HA LYS B 16 23.499 31.398 16.670 1.00 0.00 H new ATOM 0 HB2 LYS B 16 23.106 29.736 14.924 1.00 0.00 H new ATOM 0 HB3 LYS B 16 23.671 29.107 16.459 1.00 0.00 H new ATOM 0 HG2 LYS B 16 21.000 28.742 16.822 1.00 0.00 H new ATOM 0 HG3 LYS B 16 21.048 28.666 15.072 1.00 0.00 H new ATOM 0 HD2 LYS B 16 22.897 26.927 15.244 1.00 0.00 H new ATOM 0 HD3 LYS B 16 22.711 26.951 16.987 1.00 0.00 H new ATOM 0 HE2 LYS B 16 20.254 26.391 16.670 1.00 0.00 H new ATOM 0 HE3 LYS B 16 20.557 26.224 14.952 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 20.604 24.131 16.265 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 21.989 24.412 15.323 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 22.034 24.679 16.999 1.00 0.00 H new HETATM 501 N NH2 B 17 21.354 33.054 16.282 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.851 20.213 21.357 1.00 0.00 ZN