USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 144 hydrogens (4 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 HE2 : A 6 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD NoAdj-H: A 7 HIS HE2 : A 7 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 6 HIS HE2 : B 6 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 7 HIS HE2 : B 7 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -169:sc= 0.0262 (180deg=-0.0784) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 ASP N :NH3+ -111:sc= 0.0475 (180deg=0) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.534 7.234 -1.009 1.00 0.00 N ATOM 2 CA ASP A 1 0.611 6.305 -0.821 1.00 0.00 C ATOM 3 C ASP A 1 0.583 5.185 -1.856 1.00 0.00 C ATOM 4 O ASP A 1 -0.484 4.768 -2.304 1.00 0.00 O ATOM 5 CB ASP A 1 0.538 5.721 0.589 1.00 0.00 C ATOM 6 CG ASP A 1 0.592 6.789 1.664 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.169 6.507 2.805 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.057 7.909 1.364 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.394 8.081 -0.422 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.595 7.512 -2.009 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.416 6.760 -0.727 1.00 0.00 H new ATOM 0 HA ASP A 1 1.544 6.853 -0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.384 5.150 0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.363 5.023 0.733 1.00 0.00 H new ATOM 15 N ALA A 2 1.763 4.701 -2.230 1.00 0.00 N ATOM 16 CA ALA A 2 1.876 3.627 -3.209 1.00 0.00 C ATOM 17 C ALA A 2 2.572 2.413 -2.608 1.00 0.00 C ATOM 18 O ALA A 2 2.992 2.432 -1.452 1.00 0.00 O ATOM 19 CB ALA A 2 2.626 4.115 -4.440 1.00 0.00 C ATOM 0 H ALA A 2 2.656 5.037 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 2 0.871 3.327 -3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.704 3.304 -5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.087 4.950 -4.887 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.625 4.441 -4.152 1.00 0.00 H new ATOM 25 N GLU A 3 2.692 1.355 -3.405 1.00 0.00 N ATOM 26 CA GLU A 3 3.337 0.125 -2.954 1.00 0.00 C ATOM 27 C GLU A 3 4.715 0.413 -2.362 1.00 0.00 C ATOM 28 O GLU A 3 5.198 -0.324 -1.503 1.00 0.00 O ATOM 29 CB GLU A 3 3.465 -0.862 -4.116 1.00 0.00 C ATOM 30 CG GLU A 3 3.844 -2.268 -3.682 1.00 0.00 C ATOM 31 CD GLU A 3 2.671 -3.035 -3.107 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.731 -2.387 -2.600 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.688 -4.282 -3.166 1.00 0.00 O ATOM 0 H GLU A 3 2.351 1.324 -4.366 1.00 0.00 H new ATOM 0 HA GLU A 3 2.715 -0.316 -2.176 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.518 -0.900 -4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.215 -0.492 -4.815 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.246 -2.812 -4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.638 -2.213 -2.937 1.00 0.00 H new ATOM 40 N PHE A 4 5.344 1.488 -2.820 1.00 0.00 N ATOM 41 CA PHE A 4 6.660 1.863 -2.322 1.00 0.00 C ATOM 42 C PHE A 4 6.544 2.644 -1.016 1.00 0.00 C ATOM 43 O PHE A 4 7.468 2.651 -0.203 1.00 0.00 O ATOM 44 CB PHE A 4 7.413 2.693 -3.364 1.00 0.00 C ATOM 45 CG PHE A 4 6.768 4.016 -3.664 1.00 0.00 C ATOM 46 CD1 PHE A 4 6.992 5.112 -2.846 1.00 0.00 C ATOM 47 CD2 PHE A 4 5.941 4.164 -4.766 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.402 6.331 -3.122 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.349 5.380 -5.047 1.00 0.00 C ATOM 50 CZ PHE A 4 5.580 6.465 -4.223 1.00 0.00 C ATOM 0 H PHE A 4 4.966 2.113 -3.532 1.00 0.00 H new ATOM 0 HA PHE A 4 7.220 0.948 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.430 2.866 -3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.489 2.118 -4.287 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.634 5.013 -1.984 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.757 3.319 -5.413 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.584 7.178 -2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.707 5.483 -5.909 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.118 7.417 -4.440 1.00 0.00 H new ATOM 60 N ARG A 5 5.407 3.305 -0.822 1.00 0.00 N ATOM 61 CA ARG A 5 5.175 4.090 0.383 1.00 0.00 C ATOM 62 C ARG A 5 4.708 3.205 1.535 1.00 0.00 C ATOM 63 O ARG A 5 5.120 3.390 2.680 1.00 0.00 O ATOM 64 CB ARG A 5 4.140 5.182 0.113 1.00 0.00 C ATOM 65 CG ARG A 5 4.027 6.202 1.234 1.00 0.00 C ATOM 66 CD ARG A 5 4.550 7.566 0.811 1.00 0.00 C ATOM 67 NE ARG A 5 5.773 7.931 1.525 1.00 0.00 N ATOM 68 CZ ARG A 5 6.606 8.887 1.124 1.00 0.00 C ATOM 69 NH1 ARG A 5 6.356 9.575 0.016 1.00 0.00 N ATOM 70 NH2 ARG A 5 7.695 9.157 1.831 1.00 0.00 N ATOM 0 H ARG A 5 4.632 3.312 -1.485 1.00 0.00 H new ATOM 0 HA ARG A 5 6.119 4.554 0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.400 5.698 -0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.166 4.718 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.985 6.291 1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.586 5.852 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.744 7.563 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.785 8.320 0.994 1.00 0.00 H new ATOM 0 HE ARG A 5 6.000 7.423 2.380 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.521 9.372 -0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.999 10.307 -0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.894 8.631 2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.334 9.890 1.523 1.00 0.00 H new ATOM 84 N HIS A 6 3.841 2.246 1.224 1.00 0.00 N ATOM 85 CA HIS A 6 3.317 1.334 2.237 1.00 0.00 C ATOM 86 C HIS A 6 4.416 0.418 2.753 1.00 0.00 C ATOM 87 O HIS A 6 4.497 0.134 3.948 1.00 0.00 O ATOM 88 CB HIS A 6 2.182 0.490 1.659 1.00 0.00 C ATOM 89 CG HIS A 6 1.113 1.295 0.995 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.264 2.149 1.663 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.764 1.367 -0.313 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.557 2.700 0.760 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.293 2.261 -0.456 1.00 0.00 N ATOM 0 H HIS A 6 3.487 2.080 0.282 1.00 0.00 H new ATOM 0 HA HIS A 6 2.935 1.932 3.064 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.596 -0.214 0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.736 -0.100 2.460 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.261 2.330 2.667 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.232 0.818 -1.117 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.334 3.411 0.996 1.00 0.00 H new ATOM 101 N HIS A 7 5.259 -0.042 1.838 1.00 0.00 N ATOM 102 CA HIS A 7 6.355 -0.932 2.189 1.00 0.00 C ATOM 103 C HIS A 7 7.653 -0.147 2.364 1.00 0.00 C ATOM 104 O HIS A 7 8.198 0.393 1.403 1.00 0.00 O ATOM 105 CB HIS A 7 6.529 -1.998 1.107 1.00 0.00 C ATOM 106 CG HIS A 7 5.299 -2.820 0.868 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.102 -4.076 1.396 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.192 -2.550 0.125 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.916 -4.524 0.962 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.328 -3.637 0.184 1.00 0.00 N ATOM 0 H HIS A 7 5.204 0.188 0.846 1.00 0.00 H new ATOM 0 HA HIS A 7 6.116 -1.418 3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.818 -1.513 0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.348 -2.659 1.389 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.745 -4.577 2.009 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.013 -1.637 -0.423 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.497 -5.486 1.216 1.00 0.00 H new ATOM 118 N SER A 8 8.142 -0.090 3.599 1.00 0.00 N ATOM 119 CA SER A 8 9.376 0.630 3.901 1.00 0.00 C ATOM 120 C SER A 8 10.517 -0.336 4.205 1.00 0.00 C ATOM 121 O SER A 8 11.511 0.040 4.828 1.00 0.00 O ATOM 122 CB SER A 8 9.162 1.574 5.085 1.00 0.00 C ATOM 123 OG SER A 8 8.516 2.766 4.676 1.00 0.00 O ATOM 0 H SER A 8 7.704 -0.533 4.406 1.00 0.00 H new ATOM 0 HA SER A 8 9.648 1.214 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.564 1.076 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.123 1.815 5.540 1.00 0.00 H new ATOM 0 HG SER A 8 8.389 3.352 5.451 1.00 0.00 H new ATOM 129 N GLY A 9 10.372 -1.581 3.765 1.00 0.00 N ATOM 130 CA GLY A 9 11.400 -2.576 4.001 1.00 0.00 C ATOM 131 C GLY A 9 12.512 -2.516 2.972 1.00 0.00 C ATOM 132 O GLY A 9 12.685 -1.503 2.295 1.00 0.00 O ATOM 0 H GLY A 9 9.560 -1.919 3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.821 -2.430 4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.950 -3.569 3.988 1.00 0.00 H new ATOM 136 N TYR A 10 13.268 -3.604 2.855 1.00 0.00 N ATOM 137 CA TYR A 10 14.370 -3.674 1.902 1.00 0.00 C ATOM 138 C TYR A 10 13.890 -3.358 0.487 1.00 0.00 C ATOM 139 O TYR A 10 14.705 -2.863 -0.318 1.00 0.00 O ATOM 140 CB TYR A 10 15.013 -5.060 1.934 1.00 0.00 C ATOM 141 CG TYR A 10 16.071 -5.213 3.005 1.00 0.00 C ATOM 142 CD1 TYR A 10 15.725 -5.290 4.347 1.00 0.00 C ATOM 143 CD2 TYR A 10 17.419 -5.280 2.669 1.00 0.00 C ATOM 144 CE1 TYR A 10 16.692 -5.431 5.325 1.00 0.00 C ATOM 145 CE2 TYR A 10 18.389 -5.420 3.642 1.00 0.00 C ATOM 146 CZ TYR A 10 18.021 -5.495 4.968 1.00 0.00 C ATOM 147 OH TYR A 10 18.986 -5.635 5.941 1.00 0.00 O ATOM 0 H TYR A 10 13.137 -4.450 3.409 1.00 0.00 H new ATOM 0 HA TYR A 10 15.112 -2.929 2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.236 -5.808 2.093 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.460 -5.266 0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 10 14.684 -5.239 4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 10 17.712 -5.222 1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.407 -5.491 6.365 1.00 0.00 H new ATOM 0 HE2 TYR A 10 19.432 -5.471 3.365 1.00 0.00 H new ATOM 0 HH TYR A 10 19.871 -5.665 5.522 1.00 0.00 H new HETATM 157 N NH2 A 11 12.623 -3.628 0.177 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.592 -7.274 1.059 1.00 0.00 N ATOM 162 CA ASP B 1 -0.665 -6.578 0.675 1.00 0.00 C ATOM 163 C ASP B 1 -0.444 -5.661 -0.523 1.00 0.00 C ATOM 164 O ASP B 1 0.670 -5.200 -0.767 1.00 0.00 O ATOM 165 CB ASP B 1 -1.160 -5.770 1.875 1.00 0.00 C ATOM 166 CG ASP B 1 -1.765 -6.647 2.954 1.00 0.00 C ATOM 167 OD1 ASP B 1 -1.853 -6.187 4.112 1.00 0.00 O ATOM 168 OD2 ASP B 1 -2.154 -7.791 2.641 1.00 0.00 O ATOM 0 H1 ASP B 1 0.507 -8.288 0.844 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.389 -6.872 0.524 1.00 0.00 H new ATOM 0 H3 ASP B 1 0.761 -7.149 2.078 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.411 -7.319 0.387 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.329 -5.203 2.295 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.903 -5.046 1.540 1.00 0.00 H new ATOM 175 N ALA B 2 -1.514 -5.400 -1.268 1.00 0.00 N ATOM 176 CA ALA B 2 -1.441 -4.540 -2.442 1.00 0.00 C ATOM 177 C ALA B 2 -2.168 -3.221 -2.207 1.00 0.00 C ATOM 178 O ALA B 2 -2.667 -2.959 -1.114 1.00 0.00 O ATOM 179 CB ALA B 2 -2.023 -5.255 -3.652 1.00 0.00 C ATOM 0 H ALA B 2 -2.444 -5.774 -1.078 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.391 -4.315 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -1.963 -4.603 -4.523 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.458 -6.167 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.066 -5.508 -3.459 1.00 0.00 H new ATOM 185 N GLU B 3 -2.221 -2.398 -3.247 1.00 0.00 N ATOM 186 CA GLU B 3 -2.882 -1.099 -3.170 1.00 0.00 C ATOM 187 C GLU B 3 -4.320 -1.243 -2.685 1.00 0.00 C ATOM 188 O GLU B 3 -4.815 -0.413 -1.924 1.00 0.00 O ATOM 189 CB GLU B 3 -2.858 -0.409 -4.534 1.00 0.00 C ATOM 190 CG GLU B 3 -3.263 1.055 -4.486 1.00 0.00 C ATOM 191 CD GLU B 3 -2.136 1.954 -4.021 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.269 1.472 -3.264 1.00 0.00 O ATOM 193 OE2 GLU B 3 -2.117 3.137 -4.421 1.00 0.00 O ATOM 0 H GLU B 3 -1.813 -2.607 -4.158 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.337 -0.487 -2.451 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -1.854 -0.486 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.527 -0.940 -5.211 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.590 1.371 -5.477 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.116 1.171 -3.817 1.00 0.00 H new ATOM 200 N PHE B 4 -4.989 -2.303 -3.122 1.00 0.00 N ATOM 201 CA PHE B 4 -6.369 -2.543 -2.718 1.00 0.00 C ATOM 202 C PHE B 4 -6.431 -2.931 -1.246 1.00 0.00 C ATOM 203 O PHE B 4 -7.409 -2.644 -0.557 1.00 0.00 O ATOM 204 CB PHE B 4 -7.009 -3.629 -3.587 1.00 0.00 C ATOM 205 CG PHE B 4 -6.367 -4.980 -3.449 1.00 0.00 C ATOM 206 CD1 PHE B 4 -6.838 -5.895 -2.521 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.298 -5.338 -4.255 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.254 -7.141 -2.397 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.709 -6.581 -4.134 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.187 -7.485 -3.205 1.00 0.00 C ATOM 0 H PHE B 4 -4.602 -3.006 -3.752 1.00 0.00 H new ATOM 0 HA PHE B 4 -6.932 -1.620 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.065 -3.712 -3.328 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -6.960 -3.320 -4.631 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.672 -5.631 -1.887 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -4.922 -4.637 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -6.631 -7.845 -1.670 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -3.874 -6.847 -4.766 1.00 0.00 H new ATOM 0 HZ PHE B 4 -4.728 -8.458 -3.110 1.00 0.00 H new ATOM 220 N ARG B 5 -5.370 -3.573 -0.763 1.00 0.00 N ATOM 221 CA ARG B 5 -5.296 -3.984 0.634 1.00 0.00 C ATOM 222 C ARG B 5 -5.029 -2.780 1.523 1.00 0.00 C ATOM 223 O ARG B 5 -5.641 -2.619 2.580 1.00 0.00 O ATOM 224 CB ARG B 5 -4.184 -5.011 0.830 1.00 0.00 C ATOM 225 CG ARG B 5 -4.459 -6.352 0.182 1.00 0.00 C ATOM 226 CD ARG B 5 -5.735 -6.981 0.715 1.00 0.00 C ATOM 227 NE ARG B 5 -5.624 -8.433 0.822 1.00 0.00 N ATOM 228 CZ ARG B 5 -6.401 -9.182 1.601 1.00 0.00 C ATOM 229 NH1 ARG B 5 -7.356 -8.623 2.333 1.00 0.00 N ATOM 230 NH2 ARG B 5 -6.225 -10.496 1.646 1.00 0.00 N ATOM 0 H ARG B 5 -4.551 -3.819 -1.319 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.251 -4.433 0.908 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.256 -4.607 0.425 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -4.027 -5.161 1.898 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -4.539 -6.225 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -3.619 -7.023 0.363 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -5.965 -6.562 1.694 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -6.566 -6.728 0.057 1.00 0.00 H new ATOM 0 HE ARG B 5 -4.908 -8.901 0.266 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -7.498 -7.613 2.301 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -7.948 -9.203 2.928 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -5.494 -10.932 1.084 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -6.820 -11.070 2.243 1.00 0.00 H new ATOM 244 N HIS B 6 -4.101 -1.938 1.082 1.00 0.00 N ATOM 245 CA HIS B 6 -3.733 -0.741 1.828 1.00 0.00 C ATOM 246 C HIS B 6 -4.887 0.251 1.855 1.00 0.00 C ATOM 247 O HIS B 6 -5.146 0.897 2.871 1.00 0.00 O ATOM 248 CB HIS B 6 -2.508 -0.075 1.199 1.00 0.00 C ATOM 249 CG HIS B 6 -1.353 -1.001 0.981 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.708 -1.685 1.987 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.721 -1.341 -0.169 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.278 -2.404 1.427 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.308 -2.229 0.121 1.00 0.00 N ATOM 0 H HIS B 6 -3.589 -2.063 0.209 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.496 -1.041 2.849 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.796 0.361 0.242 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.186 0.746 1.839 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.938 -1.651 2.980 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -0.977 -0.979 -1.154 1.00 0.00 H new ATOM 0 HE1 HIS B 6 0.957 -3.041 1.974 1.00 0.00 H new ATOM 261 N HIS B 7 -5.571 0.369 0.724 1.00 0.00 N ATOM 262 CA HIS B 7 -6.696 1.286 0.602 1.00 0.00 C ATOM 263 C HIS B 7 -8.021 0.545 0.744 1.00 0.00 C ATOM 264 O HIS B 7 -8.337 -0.340 -0.053 1.00 0.00 O ATOM 265 CB HIS B 7 -6.638 2.006 -0.747 1.00 0.00 C ATOM 266 CG HIS B 7 -5.380 2.794 -0.952 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.324 4.170 -0.924 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.109 2.374 -1.192 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.055 4.536 -1.145 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.277 3.483 -1.314 1.00 0.00 N ATOM 0 H HIS B 7 -5.365 -0.160 -0.123 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.629 2.021 1.405 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.731 1.271 -1.546 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.494 2.676 -0.829 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.111 4.799 -0.763 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.795 1.344 -1.275 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.713 5.560 -1.180 1.00 0.00 H new ATOM 278 N SER B 8 -8.791 0.910 1.762 1.00 0.00 N ATOM 279 CA SER B 8 -10.082 0.280 2.012 1.00 0.00 C ATOM 280 C SER B 8 -10.970 1.177 2.866 1.00 0.00 C ATOM 281 O SER B 8 -10.481 1.968 3.671 1.00 0.00 O ATOM 282 CB SER B 8 -9.888 -1.071 2.704 1.00 0.00 C ATOM 283 OG SER B 8 -11.132 -1.699 2.955 1.00 0.00 O ATOM 0 H SER B 8 -8.543 1.641 2.429 1.00 0.00 H new ATOM 0 HA SER B 8 -10.572 0.123 1.051 1.00 0.00 H new ATOM 0 HB2 SER B 8 -9.270 -1.717 2.080 1.00 0.00 H new ATOM 0 HB3 SER B 8 -9.353 -0.929 3.643 1.00 0.00 H new ATOM 0 HG SER B 8 -10.980 -2.561 3.396 1.00 0.00 H new ATOM 289 N GLY B 9 -12.281 1.048 2.686 1.00 0.00 N ATOM 290 CA GLY B 9 -13.217 1.852 3.447 1.00 0.00 C ATOM 291 C GLY B 9 -14.660 1.468 3.185 1.00 0.00 C ATOM 292 O GLY B 9 -14.952 0.736 2.237 1.00 0.00 O ATOM 0 H GLY B 9 -12.711 0.400 2.026 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -13.003 1.744 4.510 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -13.073 2.904 3.198 1.00 0.00 H new ATOM 296 N TYR B 10 -15.564 1.962 4.023 1.00 0.00 N ATOM 297 CA TYR B 10 -16.985 1.669 3.878 1.00 0.00 C ATOM 298 C TYR B 10 -17.805 2.953 3.832 1.00 0.00 C ATOM 299 O TYR B 10 -18.705 3.049 2.971 1.00 0.00 O ATOM 300 CB TYR B 10 -17.462 0.785 5.032 1.00 0.00 C ATOM 301 CG TYR B 10 -17.174 1.367 6.398 1.00 0.00 C ATOM 302 CD1 TYR B 10 -15.927 1.214 6.989 1.00 0.00 C ATOM 303 CD2 TYR B 10 -18.151 2.067 7.096 1.00 0.00 C ATOM 304 CE1 TYR B 10 -15.660 1.743 8.237 1.00 0.00 C ATOM 305 CE2 TYR B 10 -17.890 2.599 8.345 1.00 0.00 C ATOM 306 CZ TYR B 10 -16.644 2.434 8.911 1.00 0.00 C ATOM 307 OH TYR B 10 -16.382 2.962 10.155 1.00 0.00 O ATOM 0 H TYR B 10 -15.338 2.568 4.811 1.00 0.00 H new ATOM 0 HA TYR B 10 -17.128 1.137 2.937 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -18.535 0.622 4.934 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -16.983 -0.191 4.953 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -15.153 0.673 6.465 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -19.129 2.197 6.656 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -14.684 1.616 8.683 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -18.659 3.141 8.875 1.00 0.00 H new ATOM 0 HH TYR B 10 -17.181 3.419 10.491 1.00 0.00 H new HETATM 317 N NH2 B 11 -17.523 3.913 4.711 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.636 -3.412 -0.926 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.433 2.985 -2.020 1.00 0.00 ZN