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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= 0.155 (180deg=0.0939) USER MOD Single : B 8 SER OG : rot -88:sc= 0.231 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 32.342 14.081 21.368 1.00 0.00 C HETATM 2 O ACE A 0 32.518 12.922 20.998 1.00 0.00 O HETATM 3 CH3 ACE A 0 33.462 15.098 21.228 1.00 0.00 C HETATM 0 H1 ACE A 0 33.132 15.917 20.589 1.00 0.00 H new HETATM 0 H2 ACE A 0 33.724 15.488 22.211 1.00 0.00 H new HETATM 0 H3 ACE A 0 34.335 14.619 20.784 1.00 0.00 H new ATOM 7 N ASP A 1 31.198 14.540 21.890 1.00 0.00 N ATOM 8 CA ASP A 1 30.002 13.743 22.149 1.00 0.00 C ATOM 9 C ASP A 1 28.860 14.638 22.647 1.00 0.00 C ATOM 10 O ASP A 1 29.056 15.494 23.510 1.00 0.00 O ATOM 11 CB ASP A 1 30.267 12.553 23.105 1.00 0.00 C ATOM 12 CG ASP A 1 30.845 12.904 24.488 1.00 0.00 C ATOM 13 OD1 ASP A 1 31.885 13.596 24.548 1.00 0.00 O ATOM 14 OD2 ASP A 1 30.267 12.416 25.484 1.00 0.00 O ATOM 0 H ASP A 1 31.080 15.518 22.153 1.00 0.00 H new ATOM 0 HA ASP A 1 29.698 13.296 21.203 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.329 12.017 23.252 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.953 11.865 22.612 1.00 0.00 H new ATOM 19 N ALA A 2 27.654 14.394 22.113 1.00 0.00 N ATOM 20 CA ALA A 2 26.415 15.088 22.471 1.00 0.00 C ATOM 21 C ALA A 2 25.168 14.383 21.922 1.00 0.00 C ATOM 22 O ALA A 2 24.097 14.536 22.506 1.00 0.00 O ATOM 23 CB ALA A 2 26.457 16.540 21.970 1.00 0.00 C ATOM 0 H ALA A 2 27.513 13.683 21.395 1.00 0.00 H new ATOM 0 HA ALA A 2 26.344 15.074 23.559 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.531 17.046 22.242 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.301 17.058 22.426 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.570 16.548 20.886 1.00 0.00 H new ATOM 29 N GLU A 3 25.299 13.617 20.826 1.00 0.00 N ATOM 30 CA GLU A 3 24.205 12.969 20.091 1.00 0.00 C ATOM 31 C GLU A 3 23.680 11.682 20.753 1.00 0.00 C ATOM 32 O GLU A 3 22.780 11.037 20.212 1.00 0.00 O ATOM 33 CB GLU A 3 24.643 12.774 18.628 1.00 0.00 C ATOM 34 CG GLU A 3 24.683 14.137 17.910 1.00 0.00 C ATOM 35 CD GLU A 3 25.287 14.084 16.507 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.337 13.423 16.351 1.00 0.00 O ATOM 37 OE2 GLU A 3 24.708 14.737 15.611 1.00 0.00 O ATOM 0 H GLU A 3 26.211 13.426 20.412 1.00 0.00 H new ATOM 0 HA GLU A 3 23.336 13.627 20.116 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.626 12.305 18.592 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.951 12.104 18.118 1.00 0.00 H new ATOM 0 HG2 GLU A 3 23.669 14.530 17.843 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.258 14.838 18.515 1.00 0.00 H new ATOM 44 N PHE A 4 24.165 11.359 21.960 1.00 0.00 N ATOM 45 CA PHE A 4 23.476 10.480 22.903 1.00 0.00 C ATOM 46 C PHE A 4 22.173 11.106 23.436 1.00 0.00 C ATOM 47 O PHE A 4 21.324 10.377 23.948 1.00 0.00 O ATOM 48 CB PHE A 4 24.435 10.140 24.055 1.00 0.00 C ATOM 49 CG PHE A 4 25.055 11.330 24.771 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.350 11.992 25.796 1.00 0.00 C ATOM 51 CD2 PHE A 4 26.353 11.759 24.433 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.942 13.063 26.487 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.941 12.832 25.125 1.00 0.00 C ATOM 54 CZ PHE A 4 26.243 13.479 26.156 1.00 0.00 C ATOM 0 H PHE A 4 25.058 11.707 22.309 1.00 0.00 H new ATOM 0 HA PHE A 4 23.187 9.568 22.381 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.895 9.540 24.787 1.00 0.00 H new ATOM 0 HB3 PHE A 4 25.238 9.517 23.662 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.350 11.675 26.052 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.897 11.264 23.642 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.397 13.566 27.272 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.936 13.160 24.862 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.704 14.294 26.694 1.00 0.00 H new ATOM 64 N GLY A 5 22.014 12.433 23.309 1.00 0.00 N ATOM 65 CA GLY A 5 20.858 13.197 23.763 1.00 0.00 C ATOM 66 C GLY A 5 20.599 14.461 22.935 1.00 0.00 C ATOM 67 O GLY A 5 19.949 15.370 23.450 1.00 0.00 O ATOM 0 H GLY A 5 22.721 13.021 22.868 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.974 12.560 23.726 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.005 13.479 24.806 1.00 0.00 H new ATOM 71 N HIS A 6 21.104 14.538 21.690 1.00 0.00 N ATOM 72 CA HIS A 6 20.928 15.688 20.802 1.00 0.00 C ATOM 73 C HIS A 6 20.231 15.303 19.495 1.00 0.00 C ATOM 74 O HIS A 6 20.721 14.489 18.714 1.00 0.00 O ATOM 75 CB HIS A 6 22.274 16.397 20.544 1.00 0.00 C ATOM 76 CG HIS A 6 22.242 17.466 19.474 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.196 18.845 19.700 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.317 17.239 18.128 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.243 19.404 18.477 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.307 18.467 17.519 1.00 0.00 N ATOM 0 H HIS A 6 21.654 13.788 21.272 1.00 0.00 H new ATOM 0 HA HIS A 6 20.271 16.395 21.309 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.614 16.848 21.476 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.014 15.647 20.264 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.373 16.278 17.639 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.231 20.468 18.291 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.342 18.638 16.514 1.00 0.00 H new ATOM 88 N ASP A 7 19.128 16.018 19.253 1.00 0.00 N ATOM 89 CA ASP A 7 18.630 16.421 17.942 1.00 0.00 C ATOM 90 C ASP A 7 18.862 17.937 17.787 1.00 0.00 C ATOM 91 O ASP A 7 19.194 18.611 18.766 1.00 0.00 O ATOM 92 CB ASP A 7 17.142 16.053 17.813 1.00 0.00 C ATOM 93 CG ASP A 7 16.247 16.856 18.761 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.359 16.638 19.988 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.467 17.688 18.248 1.00 0.00 O ATOM 0 H ASP A 7 18.529 16.347 20.010 1.00 0.00 H new ATOM 0 HA ASP A 7 19.160 15.899 17.146 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.819 16.221 16.786 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.017 14.989 18.016 1.00 0.00 H new ATOM 100 N SER A 8 18.695 18.463 16.563 1.00 0.00 N ATOM 101 CA SER A 8 19.113 19.804 16.139 1.00 0.00 C ATOM 102 C SER A 8 18.852 20.912 17.173 1.00 0.00 C ATOM 103 O SER A 8 19.804 21.463 17.725 1.00 0.00 O ATOM 104 CB SER A 8 18.425 20.151 14.815 1.00 0.00 C ATOM 105 OG SER A 8 18.944 19.380 13.756 1.00 0.00 O ATOM 0 H SER A 8 18.245 17.941 15.811 1.00 0.00 H new ATOM 0 HA SER A 8 20.196 19.764 16.023 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.352 19.978 14.903 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.561 21.211 14.598 1.00 0.00 H new ATOM 0 HG SER A 8 18.487 19.619 12.923 1.00 0.00 H new ATOM 111 N GLY A 9 17.580 21.228 17.444 1.00 0.00 N ATOM 112 CA GLY A 9 17.174 22.121 18.522 1.00 0.00 C ATOM 113 C GLY A 9 17.211 23.618 18.188 1.00 0.00 C ATOM 114 O GLY A 9 17.156 24.408 19.125 1.00 0.00 O ATOM 0 H GLY A 9 16.794 20.861 16.907 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.160 21.859 18.825 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.820 21.942 19.381 1.00 0.00 H new ATOM 118 N PHE A 10 17.328 24.019 16.909 1.00 0.00 N ATOM 119 CA PHE A 10 17.681 25.390 16.512 1.00 0.00 C ATOM 120 C PHE A 10 16.609 26.475 16.712 1.00 0.00 C ATOM 121 O PHE A 10 16.985 27.644 16.770 1.00 0.00 O ATOM 122 CB PHE A 10 18.244 25.404 15.080 1.00 0.00 C ATOM 123 CG PHE A 10 17.451 24.665 14.014 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.204 25.146 13.568 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.999 23.515 13.416 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.521 24.478 12.535 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.304 22.833 12.404 1.00 0.00 C ATOM 128 CZ PHE A 10 16.066 23.320 11.958 1.00 0.00 C ATOM 0 H PHE A 10 17.179 23.394 16.117 1.00 0.00 H new ATOM 0 HA PHE A 10 18.450 25.684 17.227 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.344 26.443 14.767 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.248 24.981 15.108 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.772 26.027 14.019 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.964 23.153 13.739 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.573 24.858 12.184 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.721 21.936 11.970 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.533 22.805 11.172 1.00 0.00 H new ATOM 138 N GLU A 11 15.319 26.137 16.869 1.00 0.00 N ATOM 139 CA GLU A 11 14.256 27.113 17.143 1.00 0.00 C ATOM 140 C GLU A 11 13.022 26.412 17.712 1.00 0.00 C ATOM 141 O GLU A 11 12.571 26.785 18.794 1.00 0.00 O ATOM 142 CB GLU A 11 13.942 27.947 15.892 1.00 0.00 C ATOM 143 CG GLU A 11 12.818 28.968 16.116 1.00 0.00 C ATOM 144 CD GLU A 11 12.600 29.813 14.863 1.00 0.00 C ATOM 145 OE1 GLU A 11 13.555 30.541 14.502 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.501 29.717 14.285 1.00 0.00 O ATOM 0 H GLU A 11 14.985 25.175 16.809 1.00 0.00 H new ATOM 0 HA GLU A 11 14.604 27.813 17.902 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.844 28.472 15.577 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.661 27.279 15.078 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.895 28.449 16.376 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.069 29.614 16.957 1.00 0.00 H new ATOM 153 N VAL A 12 12.547 25.340 17.061 1.00 0.00 N ATOM 154 CA VAL A 12 11.952 24.237 17.807 1.00 0.00 C ATOM 155 C VAL A 12 13.091 23.627 18.629 1.00 0.00 C ATOM 156 O VAL A 12 14.173 23.371 18.099 1.00 0.00 O ATOM 157 CB VAL A 12 11.232 23.225 16.884 1.00 0.00 C ATOM 158 CG1 VAL A 12 12.157 22.462 15.922 1.00 0.00 C ATOM 159 CG2 VAL A 12 10.431 22.210 17.715 1.00 0.00 C ATOM 0 H VAL A 12 12.564 25.220 16.048 1.00 0.00 H new ATOM 0 HA VAL A 12 11.157 24.580 18.469 1.00 0.00 H new ATOM 0 HB VAL A 12 10.572 23.833 16.266 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.565 21.776 15.315 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.670 23.171 15.272 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.892 21.897 16.495 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.932 21.507 17.048 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.107 21.667 18.375 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.686 22.736 18.312 1.00 0.00 H new ATOM 169 N ARG A 13 12.849 23.437 19.930 1.00 0.00 N ATOM 170 CA ARG A 13 13.826 22.921 20.888 1.00 0.00 C ATOM 171 C ARG A 13 14.176 21.457 20.574 1.00 0.00 C ATOM 172 O ARG A 13 13.700 20.890 19.590 1.00 0.00 O ATOM 173 CB ARG A 13 13.252 23.097 22.312 1.00 0.00 C ATOM 174 CG ARG A 13 13.541 24.471 22.931 1.00 0.00 C ATOM 175 CD ARG A 13 13.030 25.674 22.134 1.00 0.00 C ATOM 176 NE ARG A 13 13.284 26.908 22.887 1.00 0.00 N ATOM 177 CZ ARG A 13 13.113 28.167 22.462 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.678 28.452 21.232 1.00 0.00 N ATOM 179 NH2 ARG A 13 13.389 29.164 23.304 1.00 0.00 N ATOM 0 H ARG A 13 11.945 23.644 20.354 1.00 0.00 H new ATOM 0 HA ARG A 13 14.760 23.479 20.817 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.173 22.943 22.280 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.666 22.323 22.959 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.098 24.502 23.926 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.619 24.573 23.059 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.527 25.719 21.165 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.963 25.568 21.940 1.00 0.00 H new ATOM 0 HE ARG A 13 13.629 26.794 23.840 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.463 27.698 20.579 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.560 29.424 20.945 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.722 28.959 24.246 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.268 30.132 23.006 1.00 0.00 H new ATOM 193 N HIS A 14 15.006 20.833 21.421 1.00 0.00 N ATOM 194 CA HIS A 14 15.188 19.390 21.423 1.00 0.00 C ATOM 195 C HIS A 14 13.815 18.713 21.526 1.00 0.00 C ATOM 196 O HIS A 14 12.960 19.125 22.313 1.00 0.00 O ATOM 197 CB HIS A 14 16.074 18.948 22.597 1.00 0.00 C ATOM 198 CG HIS A 14 17.563 19.045 22.389 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.476 18.129 22.854 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.273 20.022 21.740 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.695 18.547 22.491 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.633 19.697 21.802 1.00 0.00 N ATOM 0 H HIS A 14 15.566 21.321 22.120 1.00 0.00 H new ATOM 0 HA HIS A 14 15.682 19.097 20.497 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.811 19.549 23.468 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.830 17.913 22.838 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.263 17.282 23.381 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.854 20.895 21.262 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.612 18.025 22.723 1.00 0.00 H new ATOM 210 N GLN A 15 13.629 17.675 20.710 1.00 0.00 N ATOM 211 CA GLN A 15 12.426 16.866 20.630 1.00 0.00 C ATOM 212 C GLN A 15 12.835 15.434 20.961 1.00 0.00 C ATOM 213 O GLN A 15 13.686 14.860 20.280 1.00 0.00 O ATOM 214 CB GLN A 15 11.840 16.957 19.211 1.00 0.00 C ATOM 215 CG GLN A 15 11.246 18.345 18.930 1.00 0.00 C ATOM 216 CD GLN A 15 10.917 18.553 17.453 1.00 0.00 C ATOM 217 OE1 GLN A 15 9.751 18.608 17.068 1.00 0.00 O ATOM 218 NE2 GLN A 15 11.949 18.674 16.617 1.00 0.00 N ATOM 0 H GLN A 15 14.351 17.366 20.059 1.00 0.00 H new ATOM 0 HA GLN A 15 11.661 17.211 21.326 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.620 16.740 18.481 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.067 16.198 19.087 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.340 18.476 19.522 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.951 19.111 19.253 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.903 18.623 16.974 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.784 18.818 15.621 1.00 0.00 H new ATOM 227 N LYS A 16 12.216 14.860 22.000 1.00 0.00 N ATOM 228 CA LYS A 16 12.522 13.512 22.473 1.00 0.00 C ATOM 229 C LYS A 16 11.317 12.814 23.127 1.00 0.00 C ATOM 230 O LYS A 16 11.381 11.614 23.384 1.00 0.00 O ATOM 231 CB LYS A 16 13.755 13.540 23.401 1.00 0.00 C ATOM 232 CG LYS A 16 13.545 14.158 24.799 1.00 0.00 C ATOM 233 CD LYS A 16 14.274 15.485 25.056 1.00 0.00 C ATOM 234 CE LYS A 16 13.633 16.655 24.315 1.00 0.00 C ATOM 235 NZ LYS A 16 13.976 17.936 24.956 1.00 0.00 N ATOM 0 H LYS A 16 11.484 15.325 22.537 1.00 0.00 H new ATOM 0 HA LYS A 16 12.763 12.906 21.599 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.110 12.517 23.529 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.549 14.093 22.898 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.477 14.316 24.950 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.869 13.435 25.548 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.276 15.694 26.126 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.315 15.390 24.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.969 16.661 23.278 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.550 16.531 24.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.768 18.718 24.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.415 18.051 25.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.988 17.945 25.195 1.00 0.00 H new HETATM 249 N NH2 A 17 10.219 13.529 23.394 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 29.894 13.102 15.672 1.00 0.00 C HETATM 254 O ACE B 0 30.396 12.613 16.685 1.00 0.00 O HETATM 255 CH3 ACE B 0 29.886 12.298 14.378 1.00 0.00 C HETATM 0 H1 ACE B 0 28.857 12.144 14.052 1.00 0.00 H new HETATM 0 H2 ACE B 0 30.433 12.842 13.608 1.00 0.00 H new HETATM 0 H3 ACE B 0 30.362 11.332 14.547 1.00 0.00 H new ATOM 259 N ASP B 1 29.345 14.327 15.630 1.00 0.00 N ATOM 260 CA ASP B 1 29.328 15.253 16.759 1.00 0.00 C ATOM 261 C ASP B 1 28.269 16.355 16.588 1.00 0.00 C ATOM 262 O ASP B 1 27.802 16.634 15.483 1.00 0.00 O ATOM 263 CB ASP B 1 30.736 15.861 16.947 1.00 0.00 C ATOM 264 CG ASP B 1 30.886 16.638 18.256 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.430 16.122 19.298 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.443 17.754 18.197 1.00 0.00 O ATOM 0 H ASP B 1 28.895 14.701 14.795 1.00 0.00 H new ATOM 0 HA ASP B 1 29.053 14.695 17.654 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.477 15.062 16.919 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.953 16.525 16.111 1.00 0.00 H new ATOM 271 N ALA B 2 27.943 17.006 17.713 1.00 0.00 N ATOM 272 CA ALA B 2 27.152 18.230 17.800 1.00 0.00 C ATOM 273 C ALA B 2 27.654 19.163 18.920 1.00 0.00 C ATOM 274 O ALA B 2 27.102 20.251 19.075 1.00 0.00 O ATOM 275 CB ALA B 2 25.683 17.863 18.023 1.00 0.00 C ATOM 0 H ALA B 2 28.241 16.672 18.630 1.00 0.00 H new ATOM 0 HA ALA B 2 27.259 18.776 16.863 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.087 18.773 18.089 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.329 17.257 17.189 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.586 17.298 18.950 1.00 0.00 H new ATOM 281 N GLU B 3 28.674 18.753 19.694 1.00 0.00 N ATOM 282 CA GLU B 3 29.165 19.443 20.889 1.00 0.00 C ATOM 283 C GLU B 3 29.744 20.839 20.597 1.00 0.00 C ATOM 284 O GLU B 3 29.739 21.687 21.486 1.00 0.00 O ATOM 285 CB GLU B 3 30.174 18.526 21.604 1.00 0.00 C ATOM 286 CG GLU B 3 30.420 18.961 23.058 1.00 0.00 C ATOM 287 CD GLU B 3 31.302 17.987 23.843 1.00 0.00 C ATOM 288 OE1 GLU B 3 32.301 17.506 23.265 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.976 17.760 25.031 1.00 0.00 O ATOM 0 H GLU B 3 29.195 17.900 19.493 1.00 0.00 H new ATOM 0 HA GLU B 3 28.318 19.637 21.547 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.805 17.501 21.590 1.00 0.00 H new ATOM 0 HB3 GLU B 3 31.118 18.532 21.059 1.00 0.00 H new ATOM 0 HG2 GLU B 3 30.887 19.946 23.061 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.461 19.062 23.566 1.00 0.00 H new ATOM 296 N PHE B 4 30.167 21.106 19.350 1.00 0.00 N ATOM 297 CA PHE B 4 30.657 22.406 18.875 1.00 0.00 C ATOM 298 C PHE B 4 29.642 23.555 19.004 1.00 0.00 C ATOM 299 O PHE B 4 30.030 24.718 18.892 1.00 0.00 O ATOM 300 CB PHE B 4 31.109 22.259 17.415 1.00 0.00 C ATOM 301 CG PHE B 4 30.113 21.588 16.481 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.010 22.297 15.967 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.301 20.242 16.118 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.107 21.660 15.096 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.406 19.609 15.242 1.00 0.00 C ATOM 306 CZ PHE B 4 28.306 20.315 14.732 1.00 0.00 C ATOM 0 H PHE B 4 30.176 20.394 18.620 1.00 0.00 H new ATOM 0 HA PHE B 4 31.489 22.685 19.522 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.336 23.250 17.023 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.038 21.688 17.397 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.857 23.330 16.242 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.140 19.692 16.517 1.00 0.00 H new ATOM 0 HE1 PHE B 4 27.260 22.204 14.706 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.564 18.578 14.960 1.00 0.00 H new ATOM 0 HZ PHE B 4 27.614 19.828 14.062 1.00 0.00 H new ATOM 316 N GLY B 5 28.361 23.240 19.241 1.00 0.00 N ATOM 317 CA GLY B 5 27.323 24.200 19.588 1.00 0.00 C ATOM 318 C GLY B 5 26.344 23.669 20.637 1.00 0.00 C ATOM 319 O GLY B 5 25.440 24.406 21.025 1.00 0.00 O ATOM 0 H GLY B 5 28.016 22.281 19.193 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.789 25.111 19.963 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.771 24.471 18.688 1.00 0.00 H new ATOM 323 N HIS B 6 26.501 22.416 21.096 1.00 0.00 N ATOM 324 CA HIS B 6 25.645 21.819 22.111 1.00 0.00 C ATOM 325 C HIS B 6 26.264 21.974 23.502 1.00 0.00 C ATOM 326 O HIS B 6 27.300 21.384 23.813 1.00 0.00 O ATOM 327 CB HIS B 6 25.353 20.342 21.792 1.00 0.00 C ATOM 328 CG HIS B 6 24.467 19.698 22.824 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.071 19.637 22.782 1.00 0.00 N ATOM 330 CD2 HIS B 6 24.910 19.165 23.998 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.720 19.069 23.949 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.798 18.772 24.691 1.00 0.00 N ATOM 0 H HIS B 6 27.235 21.791 20.764 1.00 0.00 H new ATOM 0 HA HIS B 6 24.693 22.350 22.106 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.878 20.271 20.814 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.293 19.793 21.730 1.00 0.00 H new ATOM 0 HD2 HIS B 6 25.937 19.071 24.318 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.701 18.876 24.251 1.00 0.00 H new ATOM 0 HE2 HIS B 6 23.790 18.331 25.611 1.00 0.00 H new ATOM 340 N ASP B 7 25.527 22.695 24.351 1.00 0.00 N ATOM 341 CA ASP B 7 25.503 22.526 25.801 1.00 0.00 C ATOM 342 C ASP B 7 24.099 22.077 26.251 1.00 0.00 C ATOM 343 O ASP B 7 23.967 21.440 27.295 1.00 0.00 O ATOM 344 CB ASP B 7 25.904 23.848 26.481 1.00 0.00 C ATOM 345 CG ASP B 7 24.847 24.953 26.345 1.00 0.00 C ATOM 346 OD1 ASP B 7 24.634 25.423 25.204 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.258 25.305 27.389 1.00 0.00 O ATOM 0 H ASP B 7 24.908 23.440 24.032 1.00 0.00 H new ATOM 0 HA ASP B 7 26.217 21.756 26.093 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.089 23.662 27.539 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.842 24.199 26.050 1.00 0.00 H new ATOM 352 N SER B 8 23.065 22.387 25.448 1.00 0.00 N ATOM 353 CA SER B 8 21.652 22.146 25.723 1.00 0.00 C ATOM 354 C SER B 8 20.832 22.365 24.441 1.00 0.00 C ATOM 355 O SER B 8 21.139 21.753 23.418 1.00 0.00 O ATOM 356 CB SER B 8 21.183 22.984 26.927 1.00 0.00 C ATOM 357 OG SER B 8 21.357 24.373 26.716 1.00 0.00 O ATOM 0 H SER B 8 23.209 22.836 24.544 1.00 0.00 H new ATOM 0 HA SER B 8 21.493 21.108 26.016 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.131 22.778 27.122 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.738 22.682 27.815 1.00 0.00 H new ATOM 0 HG SER B 8 22.257 24.637 26.999 1.00 0.00 H new ATOM 363 N GLY B 9 19.789 23.206 24.489 1.00 0.00 N ATOM 364 CA GLY B 9 18.856 23.442 23.397 1.00 0.00 C ATOM 365 C GLY B 9 17.447 22.924 23.702 1.00 0.00 C ATOM 366 O GLY B 9 16.661 22.807 22.766 1.00 0.00 O ATOM 0 H GLY B 9 19.571 23.755 25.321 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.809 24.511 23.189 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.229 22.958 22.494 1.00 0.00 H new ATOM 370 N PHE B 10 17.128 22.619 24.972 1.00 0.00 N ATOM 371 CA PHE B 10 15.894 21.950 25.390 1.00 0.00 C ATOM 372 C PHE B 10 14.795 22.863 25.979 1.00 0.00 C ATOM 373 O PHE B 10 13.657 22.403 26.064 1.00 0.00 O ATOM 374 CB PHE B 10 16.246 20.774 26.328 1.00 0.00 C ATOM 375 CG PHE B 10 17.318 21.000 27.388 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.322 22.157 28.189 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.312 20.022 27.594 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.324 22.355 29.155 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.299 20.209 28.578 1.00 0.00 C ATOM 380 CZ PHE B 10 19.314 21.381 29.348 1.00 0.00 C ATOM 0 H PHE B 10 17.743 22.840 25.755 1.00 0.00 H new ATOM 0 HA PHE B 10 15.428 21.578 24.478 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.332 20.468 26.837 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.561 19.935 25.708 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.548 22.900 28.060 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.316 19.125 26.993 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.331 23.257 29.748 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.048 19.448 28.741 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.086 21.533 30.088 1.00 0.00 H new ATOM 390 N GLU B 11 15.076 24.133 26.324 1.00 0.00 N ATOM 391 CA GLU B 11 14.053 25.125 26.703 1.00 0.00 C ATOM 392 C GLU B 11 14.456 26.545 26.278 1.00 0.00 C ATOM 393 O GLU B 11 13.613 27.307 25.808 1.00 0.00 O ATOM 394 CB GLU B 11 13.660 25.027 28.195 1.00 0.00 C ATOM 395 CG GLU B 11 14.516 25.786 29.224 1.00 0.00 C ATOM 396 CD GLU B 11 15.892 25.164 29.447 1.00 0.00 C ATOM 397 OE1 GLU B 11 16.817 25.497 28.675 1.00 0.00 O ATOM 398 OE2 GLU B 11 16.008 24.370 30.405 1.00 0.00 O ATOM 0 H GLU B 11 16.026 24.502 26.348 1.00 0.00 H new ATOM 0 HA GLU B 11 13.148 24.882 26.147 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.633 25.378 28.292 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.664 23.973 28.472 1.00 0.00 H new ATOM 0 HG2 GLU B 11 14.641 26.816 28.892 1.00 0.00 H new ATOM 0 HG3 GLU B 11 13.983 25.820 30.174 1.00 0.00 H new ATOM 405 N VAL B 12 15.754 26.858 26.344 1.00 0.00 N ATOM 406 CA VAL B 12 16.430 27.706 25.369 1.00 0.00 C ATOM 407 C VAL B 12 16.633 26.861 24.102 1.00 0.00 C ATOM 408 O VAL B 12 16.794 25.650 24.212 1.00 0.00 O ATOM 409 CB VAL B 12 17.766 28.207 25.969 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.838 27.108 26.106 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.334 29.373 25.151 1.00 0.00 C ATOM 0 H VAL B 12 16.368 26.523 27.087 1.00 0.00 H new ATOM 0 HA VAL B 12 15.847 28.591 25.115 1.00 0.00 H new ATOM 0 HB VAL B 12 17.520 28.542 26.977 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.745 27.536 26.533 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.467 26.317 26.758 1.00 0.00 H new ATOM 0 HG13 VAL B 12 19.061 26.693 25.123 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.273 29.705 25.595 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.512 29.046 24.127 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.621 30.198 25.150 1.00 0.00 H new ATOM 421 N ARG B 13 16.653 27.471 22.911 1.00 0.00 N ATOM 422 CA ARG B 13 17.051 26.784 21.676 1.00 0.00 C ATOM 423 C ARG B 13 18.578 26.849 21.485 1.00 0.00 C ATOM 424 O ARG B 13 19.269 27.514 22.254 1.00 0.00 O ATOM 425 CB ARG B 13 16.230 27.313 20.483 1.00 0.00 C ATOM 426 CG ARG B 13 16.211 28.830 20.254 1.00 0.00 C ATOM 427 CD ARG B 13 17.523 29.353 19.675 1.00 0.00 C ATOM 428 NE ARG B 13 17.368 30.733 19.204 1.00 0.00 N ATOM 429 CZ ARG B 13 18.116 31.322 18.262 1.00 0.00 C ATOM 430 NH1 ARG B 13 19.112 30.682 17.643 1.00 0.00 N ATOM 431 NH2 ARG B 13 17.860 32.586 17.932 1.00 0.00 N ATOM 0 H ARG B 13 16.396 28.449 22.776 1.00 0.00 H new ATOM 0 HA ARG B 13 16.817 25.722 21.746 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.610 26.841 19.577 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.200 26.979 20.609 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.394 29.081 19.578 1.00 0.00 H new ATOM 0 HG3 ARG B 13 16.009 29.334 21.199 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.305 29.308 20.433 1.00 0.00 H new ATOM 0 HD3 ARG B 13 17.842 28.716 18.850 1.00 0.00 H new ATOM 0 HE ARG B 13 16.628 31.291 19.630 1.00 0.00 H new ATOM 0 HH11 ARG B 13 19.323 29.713 17.883 1.00 0.00 H new ATOM 0 HH12 ARG B 13 19.661 31.162 16.930 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.104 33.091 18.395 1.00 0.00 H new ATOM 0 HH22 ARG B 13 18.420 33.050 17.217 1.00 0.00 H new ATOM 445 N HIS B 14 19.111 26.167 20.461 1.00 0.00 N ATOM 446 CA HIS B 14 20.519 26.271 20.075 1.00 0.00 C ATOM 447 C HIS B 14 20.798 27.705 19.623 1.00 0.00 C ATOM 448 O HIS B 14 20.290 28.146 18.594 1.00 0.00 O ATOM 449 CB HIS B 14 20.866 25.259 18.975 1.00 0.00 C ATOM 450 CG HIS B 14 21.495 24.005 19.507 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.813 23.659 19.366 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.877 22.998 20.195 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.982 22.467 19.950 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.834 22.020 20.487 1.00 0.00 N ATOM 0 H HIS B 14 18.573 25.526 19.877 1.00 0.00 H new ATOM 0 HA HIS B 14 21.151 26.034 20.931 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.959 25.000 18.428 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.546 25.725 18.262 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.534 24.210 18.901 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.832 22.963 20.466 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.920 21.933 19.985 1.00 0.00 H new ATOM 462 N GLN B 15 21.573 28.424 20.442 1.00 0.00 N ATOM 463 CA GLN B 15 21.646 29.879 20.451 1.00 0.00 C ATOM 464 C GLN B 15 22.409 30.453 19.252 1.00 0.00 C ATOM 465 O GLN B 15 22.081 31.555 18.816 1.00 0.00 O ATOM 466 CB GLN B 15 22.297 30.343 21.767 1.00 0.00 C ATOM 467 CG GLN B 15 21.610 29.770 23.022 1.00 0.00 C ATOM 468 CD GLN B 15 21.987 30.494 24.316 1.00 0.00 C ATOM 469 OE1 GLN B 15 22.025 31.721 24.369 1.00 0.00 O ATOM 470 NE2 GLN B 15 22.241 29.737 25.383 1.00 0.00 N ATOM 0 H GLN B 15 22.183 27.991 21.136 1.00 0.00 H new ATOM 0 HA GLN B 15 20.627 30.257 20.373 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.346 30.048 21.769 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.272 31.432 21.813 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.529 29.822 22.889 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.869 28.716 23.118 1.00 0.00 H new ATOM 0 HE21 GLN B 15 22.202 28.721 25.308 1.00 0.00 H new ATOM 0 HE22 GLN B 15 22.475 30.174 26.274 1.00 0.00 H new ATOM 479 N LYS B 16 23.391 29.716 18.707 1.00 0.00 N ATOM 480 CA LYS B 16 24.218 30.168 17.592 1.00 0.00 C ATOM 481 C LYS B 16 24.826 28.963 16.870 1.00 0.00 C ATOM 482 O LYS B 16 25.501 28.132 17.477 1.00 0.00 O ATOM 483 CB LYS B 16 25.294 31.142 18.111 1.00 0.00 C ATOM 484 CG LYS B 16 25.998 31.892 16.970 1.00 0.00 C ATOM 485 CD LYS B 16 26.854 33.042 17.518 1.00 0.00 C ATOM 486 CE LYS B 16 27.359 33.917 16.369 1.00 0.00 C ATOM 487 NZ LYS B 16 28.122 35.074 16.866 1.00 0.00 N ATOM 0 H LYS B 16 23.630 28.781 19.037 1.00 0.00 H new ATOM 0 HA LYS B 16 23.607 30.705 16.866 1.00 0.00 H new ATOM 0 HB2 LYS B 16 24.834 31.862 18.787 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.033 30.589 18.690 1.00 0.00 H new ATOM 0 HG2 LYS B 16 26.627 31.201 16.408 1.00 0.00 H new ATOM 0 HG3 LYS B 16 25.256 32.285 16.275 1.00 0.00 H new ATOM 0 HD2 LYS B 16 26.267 33.643 18.212 1.00 0.00 H new ATOM 0 HD3 LYS B 16 27.699 32.642 18.079 1.00 0.00 H new ATOM 0 HE2 LYS B 16 27.988 33.322 15.707 1.00 0.00 H new ATOM 0 HE3 LYS B 16 26.513 34.265 15.777 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 28.449 35.646 16.061 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 27.513 35.654 17.478 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 28.943 34.741 17.410 1.00 0.00 H new HETATM 501 N NH2 B 17 24.591 28.866 15.560 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.619 20.115 21.312 1.00 0.00 ZN