USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (7 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 7 NVA HD3 : A 7 NVA CD : A 8 CYS N :(H bumps) USER MOD NoAdj-H: A 7 NVA HD1 : A 7 NVA CD : A 8 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 NVA H2 : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 NVA H : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 8 CYS H : A 8 CYS N : A 7 NVA CD :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Single : A 3 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.012) USER MOD Single : A 5 THR OG1 : rot -47:sc= 0.581 USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.155) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= -0.0528 (180deg=-0.0744) USER MOD Single : A 27 THR OG1 : rot -69:sc= -0.8! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 22.361 7.284 -2.153 1.00 0.00 N ATOM 2 CA PHE A 2 20.954 7.060 -2.600 1.00 0.00 C ATOM 3 C PHE A 2 20.004 7.156 -1.394 1.00 0.00 C ATOM 4 O PHE A 2 19.755 8.226 -0.875 1.00 0.00 O ATOM 5 CB PHE A 2 20.926 5.646 -3.198 1.00 0.00 C ATOM 6 CG PHE A 2 21.469 5.647 -4.609 1.00 0.00 C ATOM 7 CD1 PHE A 2 22.479 6.540 -4.982 1.00 0.00 C ATOM 8 CD2 PHE A 2 20.967 4.735 -5.544 1.00 0.00 C ATOM 9 CE1 PHE A 2 22.979 6.516 -6.287 1.00 0.00 C ATOM 10 CE2 PHE A 2 21.469 4.711 -6.844 1.00 0.00 C ATOM 11 CZ PHE A 2 22.474 5.600 -7.215 1.00 0.00 C ATOM 0 HA PHE A 2 20.632 7.804 -3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.517 4.972 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.904 5.267 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 2 22.871 7.245 -4.264 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.186 4.046 -5.257 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.757 7.206 -6.579 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.079 4.004 -7.562 1.00 0.00 H new ATOM 0 HZ PHE A 2 22.864 5.582 -8.222 1.00 0.00 H new ATOM 21 N GLN A 3 19.476 6.045 -0.941 1.00 0.00 N ATOM 22 CA GLN A 3 18.552 6.073 0.230 1.00 0.00 C ATOM 23 C GLN A 3 18.092 4.650 0.564 1.00 0.00 C ATOM 24 O GLN A 3 17.646 3.923 -0.301 1.00 0.00 O ATOM 25 CB GLN A 3 17.368 6.929 -0.219 1.00 0.00 C ATOM 26 CG GLN A 3 16.319 6.974 0.893 1.00 0.00 C ATOM 27 CD GLN A 3 15.671 8.360 0.929 1.00 0.00 C ATOM 28 OE1 GLN A 3 15.313 8.848 1.982 1.00 0.00 O ATOM 29 NE2 GLN A 3 15.505 9.018 -0.185 1.00 0.00 N ATOM 0 H GLN A 3 19.647 5.119 -1.334 1.00 0.00 H new ATOM 0 HA GLN A 3 19.026 6.476 1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 3 17.705 7.938 -0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 3 16.932 6.516 -1.129 1.00 0.00 H new ATOM 0 HG2 GLN A 3 15.560 6.211 0.722 1.00 0.00 H new ATOM 0 HG3 GLN A 3 16.783 6.753 1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 3 15.806 8.608 -1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 3 15.074 9.943 -0.172 1.00 0.00 H new ATOM 38 N CYS A 4 18.177 4.240 1.801 1.00 0.00 N ATOM 39 CA CYS A 4 17.718 2.862 2.143 1.00 0.00 C ATOM 40 C CYS A 4 16.254 2.893 2.587 1.00 0.00 C ATOM 41 O CYS A 4 15.887 3.600 3.504 1.00 0.00 O ATOM 42 CB CYS A 4 18.604 2.398 3.298 1.00 0.00 C ATOM 43 SG CYS A 4 17.923 0.866 3.983 1.00 0.00 S ATOM 0 H CYS A 4 18.539 4.790 2.580 1.00 0.00 H new ATOM 0 HA CYS A 4 17.791 2.191 1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.623 2.234 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.651 3.167 4.069 1.00 0.00 H new ATOM 48 N THR A 5 15.416 2.124 1.950 1.00 0.00 N ATOM 49 CA THR A 5 13.980 2.104 2.344 1.00 0.00 C ATOM 50 C THR A 5 13.571 0.683 2.732 1.00 0.00 C ATOM 51 O THR A 5 12.508 0.211 2.380 1.00 0.00 O ATOM 52 CB THR A 5 13.216 2.568 1.103 1.00 0.00 C ATOM 53 OG1 THR A 5 11.831 2.660 1.408 1.00 0.00 O ATOM 54 CG2 THR A 5 13.425 1.565 -0.033 1.00 0.00 C ATOM 0 H THR A 5 15.663 1.509 1.174 1.00 0.00 H new ATOM 0 HA THR A 5 13.774 2.744 3.202 1.00 0.00 H new ATOM 0 HB THR A 5 13.586 3.545 0.793 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.544 1.848 1.875 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.880 1.897 -0.917 1.00 0.00 H new ATOM 0 HG22 THR A 5 14.487 1.496 -0.267 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.057 0.586 0.274 1.00 0.00 H new ATOM 62 N PHE A 6 14.415 -0.002 3.452 1.00 0.00 N ATOM 63 CA PHE A 6 14.087 -1.395 3.862 1.00 0.00 C ATOM 64 C PHE A 6 14.127 -1.539 5.382 1.00 0.00 C ATOM 65 O PHE A 6 14.945 -0.943 6.053 1.00 0.00 O ATOM 66 CB PHE A 6 15.179 -2.259 3.240 1.00 0.00 C ATOM 67 CG PHE A 6 15.008 -3.685 3.708 1.00 0.00 C ATOM 68 CD1 PHE A 6 14.202 -4.569 2.982 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.655 -4.123 4.871 1.00 0.00 C ATOM 70 CE1 PHE A 6 14.042 -5.890 3.417 1.00 0.00 C ATOM 71 CE2 PHE A 6 15.496 -5.444 5.306 1.00 0.00 C ATOM 72 CZ PHE A 6 14.690 -6.328 4.578 1.00 0.00 C ATOM 0 H PHE A 6 15.319 0.344 3.774 1.00 0.00 H new ATOM 0 HA PHE A 6 13.086 -1.681 3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.123 -2.211 2.153 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.162 -1.885 3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 6 13.703 -4.232 2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.277 -3.441 5.432 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.419 -6.571 2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.995 -5.781 6.203 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.568 -7.348 4.912 1.00 0.00 H new HETATM 82 N NVA A 7 13.265 -2.350 5.926 1.00 0.00 N HETATM 83 CA NVA A 7 13.271 -2.560 7.399 1.00 0.00 C HETATM 84 CB NVA A 7 14.530 -3.386 7.656 1.00 0.00 C HETATM 85 CG NVA A 7 14.860 -3.447 9.166 1.00 0.00 C HETATM 86 CD NVA A 7 13.837 -2.661 10.006 1.00 0.00 C HETATM 87 C NVA A 7 13.394 -1.237 8.144 1.00 0.00 C HETATM 88 O NVA A 7 13.156 -0.175 7.604 1.00 0.00 O HETATM 0 HG3 NVA A 7 14.877 -4.487 9.493 1.00 0.00 H new HETATM 0 HG2 NVA A 7 15.858 -3.043 9.337 1.00 0.00 H new HETATM 0 HD2 NVA A 7 12.843 -3.082 9.856 1.00 0.00 H new HETATM 0 HB3 NVA A 7 14.391 -4.396 7.270 1.00 0.00 H new HETATM 0 HB2 NVA A 7 15.370 -2.951 7.115 1.00 0.00 H new HETATM 0 HA NVA A 7 12.352 -3.038 7.738 1.00 0.00 H new ATOM 96 N CYS A 8 13.799 -1.304 9.381 1.00 0.00 N ATOM 97 CA CYS A 8 13.983 -0.060 10.174 1.00 0.00 C ATOM 98 C CYS A 8 15.383 0.491 9.906 1.00 0.00 C ATOM 99 O CYS A 8 15.713 1.599 10.282 1.00 0.00 O ATOM 100 CB CYS A 8 13.839 -0.489 11.635 1.00 0.00 C ATOM 101 SG CYS A 8 14.058 -2.281 11.762 1.00 0.00 S ATOM 0 HA CYS A 8 13.264 0.719 9.920 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.579 0.023 12.250 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.857 -0.204 12.014 1.00 0.00 H new ATOM 105 N CYS A 9 16.206 -0.280 9.241 1.00 0.00 N ATOM 106 CA CYS A 9 17.583 0.186 8.927 1.00 0.00 C ATOM 107 C CYS A 9 17.506 1.515 8.182 1.00 0.00 C ATOM 108 O CYS A 9 18.014 2.521 8.636 1.00 0.00 O ATOM 109 CB CYS A 9 18.167 -0.909 8.027 1.00 0.00 C ATOM 110 SG CYS A 9 19.628 -0.281 7.157 1.00 0.00 S ATOM 0 H CYS A 9 15.979 -1.215 8.903 1.00 0.00 H new ATOM 0 HA CYS A 9 18.195 0.347 9.815 1.00 0.00 H new ATOM 0 HB2 CYS A 9 18.436 -1.779 8.626 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.418 -1.238 7.307 1.00 0.00 H new ATOM 115 N GLY A 10 16.862 1.519 7.045 1.00 0.00 N ATOM 116 CA GLY A 10 16.734 2.782 6.254 1.00 0.00 C ATOM 117 C GLY A 10 18.031 3.593 6.355 1.00 0.00 C ATOM 118 O GLY A 10 18.013 4.781 6.606 1.00 0.00 O ATOM 0 H GLY A 10 16.418 0.701 6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.521 2.548 5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.896 3.371 6.626 1.00 0.00 H new ATOM 122 N LYS A 11 19.156 2.957 6.169 1.00 0.00 N ATOM 123 CA LYS A 11 20.455 3.687 6.263 1.00 0.00 C ATOM 124 C LYS A 11 20.581 4.715 5.136 1.00 0.00 C ATOM 125 O LYS A 11 19.669 4.925 4.363 1.00 0.00 O ATOM 126 CB LYS A 11 21.525 2.605 6.121 1.00 0.00 C ATOM 127 CG LYS A 11 22.361 2.543 7.401 1.00 0.00 C ATOM 128 CD LYS A 11 23.641 3.359 7.216 1.00 0.00 C ATOM 129 CE LYS A 11 24.826 2.592 7.806 1.00 0.00 C ATOM 130 NZ LYS A 11 25.131 1.529 6.808 1.00 0.00 N ATOM 0 H LYS A 11 19.233 1.962 5.956 1.00 0.00 H new ATOM 0 HA LYS A 11 20.547 4.238 7.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 21.057 1.639 5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.165 2.822 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.787 2.933 8.242 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.608 1.508 7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.811 3.553 6.157 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.541 4.328 7.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.683 3.247 7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.575 2.163 8.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.181 0.607 7.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.382 1.504 6.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.043 1.732 6.352 1.00 0.00 H new ATOM 144 N ARG A 12 21.711 5.357 5.041 1.00 0.00 N ATOM 145 CA ARG A 12 21.907 6.371 3.966 1.00 0.00 C ATOM 146 C ARG A 12 22.843 5.816 2.889 1.00 0.00 C ATOM 147 O ARG A 12 23.800 5.127 3.180 1.00 0.00 O ATOM 148 CB ARG A 12 22.543 7.573 4.666 1.00 0.00 C ATOM 149 CG ARG A 12 22.060 8.865 4.004 1.00 0.00 C ATOM 150 CD ARG A 12 22.747 10.064 4.662 1.00 0.00 C ATOM 151 NE ARG A 12 21.685 11.102 4.773 1.00 0.00 N ATOM 152 CZ ARG A 12 21.643 11.883 5.817 1.00 0.00 C ATOM 153 NH1 ARG A 12 22.750 12.333 6.341 1.00 0.00 N ATOM 154 NH2 ARG A 12 20.493 12.216 6.337 1.00 0.00 N ATOM 0 H ARG A 12 22.509 5.224 5.662 1.00 0.00 H new ATOM 0 HA ARG A 12 20.974 6.639 3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 12 22.279 7.573 5.723 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.630 7.507 4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.283 8.845 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.978 8.954 4.102 1.00 0.00 H new ATOM 0 HD2 ARG A 12 23.147 9.802 5.642 1.00 0.00 H new ATOM 0 HD3 ARG A 12 23.584 10.418 4.061 1.00 0.00 H new ATOM 0 HE ARG A 12 20.990 11.202 4.033 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.649 12.074 5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.716 12.944 7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.627 11.866 5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.460 12.827 7.153 1.00 0.00 H new ATOM 168 N PHE A 13 22.573 6.108 1.646 1.00 0.00 N ATOM 169 CA PHE A 13 23.446 5.593 0.554 1.00 0.00 C ATOM 170 C PHE A 13 24.288 6.728 -0.034 1.00 0.00 C ATOM 171 O PHE A 13 23.807 7.823 -0.248 1.00 0.00 O ATOM 172 CB PHE A 13 22.481 5.034 -0.489 1.00 0.00 C ATOM 173 CG PHE A 13 21.818 3.777 0.032 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.189 3.237 1.272 1.00 0.00 C ATOM 175 CD2 PHE A 13 20.824 3.151 -0.730 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.570 2.077 1.744 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.204 1.989 -0.257 1.00 0.00 C ATOM 178 CZ PHE A 13 20.576 1.453 0.980 1.00 0.00 C ATOM 0 H PHE A 13 21.786 6.680 1.340 1.00 0.00 H new ATOM 0 HA PHE A 13 24.147 4.836 0.905 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.724 5.780 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.018 4.815 -1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 13 22.954 3.719 1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 13 20.535 3.566 -1.685 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.858 1.661 2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 13 19.439 1.506 -0.847 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.096 0.557 1.346 1.00 0.00 H new ATOM 188 N SER A 14 25.540 6.475 -0.297 1.00 0.00 N ATOM 189 CA SER A 14 26.411 7.541 -0.871 1.00 0.00 C ATOM 190 C SER A 14 26.312 7.537 -2.398 1.00 0.00 C ATOM 191 O SER A 14 26.526 8.541 -3.047 1.00 0.00 O ATOM 192 CB SER A 14 27.826 7.180 -0.423 1.00 0.00 C ATOM 193 OG SER A 14 28.535 8.369 -0.102 1.00 0.00 O ATOM 0 H SER A 14 25.998 5.577 -0.140 1.00 0.00 H new ATOM 0 HA SER A 14 26.121 8.537 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.788 6.520 0.444 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.343 6.637 -1.214 1.00 0.00 H new ATOM 0 HG SER A 14 29.443 8.140 0.188 1.00 0.00 H new ATOM 199 N LEU A 15 25.989 6.413 -2.975 1.00 0.00 N ATOM 200 CA LEU A 15 25.875 6.338 -4.459 1.00 0.00 C ATOM 201 C LEU A 15 25.468 4.924 -4.880 1.00 0.00 C ATOM 202 O LEU A 15 25.525 3.996 -4.099 1.00 0.00 O ATOM 203 CB LEU A 15 27.273 6.673 -4.982 1.00 0.00 C ATOM 204 CG LEU A 15 27.165 7.267 -6.387 1.00 0.00 C ATOM 205 CD1 LEU A 15 26.675 8.713 -6.294 1.00 0.00 C ATOM 206 CD2 LEU A 15 28.540 7.238 -7.058 1.00 0.00 C ATOM 0 H LEU A 15 25.799 5.541 -2.482 1.00 0.00 H new ATOM 0 HA LEU A 15 25.121 7.019 -4.853 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.763 7.381 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.890 5.775 -5.002 1.00 0.00 H new ATOM 0 HG LEU A 15 26.459 6.682 -6.976 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.598 9.136 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.696 8.735 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.381 9.299 -5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 15 28.465 7.661 -8.060 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.245 7.824 -6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.891 6.208 -7.124 1.00 0.00 H new ATOM 218 N ASP A 16 25.061 4.751 -6.108 1.00 0.00 N ATOM 219 CA ASP A 16 24.656 3.393 -6.570 1.00 0.00 C ATOM 220 C ASP A 16 25.690 2.362 -6.107 1.00 0.00 C ATOM 221 O ASP A 16 25.353 1.310 -5.603 1.00 0.00 O ATOM 222 CB ASP A 16 24.620 3.494 -8.093 1.00 0.00 C ATOM 223 CG ASP A 16 24.770 2.103 -8.717 1.00 0.00 C ATOM 224 OD1 ASP A 16 24.191 1.170 -8.184 1.00 0.00 O ATOM 225 OD2 ASP A 16 25.460 1.996 -9.718 1.00 0.00 O ATOM 0 H ASP A 16 24.992 5.489 -6.809 1.00 0.00 H new ATOM 0 HA ASP A 16 23.694 3.076 -6.168 1.00 0.00 H new ATOM 0 HB2 ASP A 16 23.681 3.945 -8.413 1.00 0.00 H new ATOM 0 HB3 ASP A 16 25.422 4.145 -8.441 1.00 0.00 H new ATOM 230 N PHE A 17 26.946 2.663 -6.267 1.00 0.00 N ATOM 231 CA PHE A 17 28.001 1.706 -5.828 1.00 0.00 C ATOM 232 C PHE A 17 27.765 1.299 -4.371 1.00 0.00 C ATOM 233 O PHE A 17 27.442 0.165 -4.078 1.00 0.00 O ATOM 234 CB PHE A 17 29.315 2.471 -5.965 1.00 0.00 C ATOM 235 CG PHE A 17 30.435 1.501 -6.256 1.00 0.00 C ATOM 236 CD1 PHE A 17 30.469 0.817 -7.477 1.00 0.00 C ATOM 237 CD2 PHE A 17 31.438 1.284 -5.303 1.00 0.00 C ATOM 238 CE1 PHE A 17 31.508 -0.083 -7.746 1.00 0.00 C ATOM 239 CE2 PHE A 17 32.476 0.385 -5.572 1.00 0.00 C ATOM 240 CZ PHE A 17 32.511 -0.299 -6.794 1.00 0.00 C ATOM 0 H PHE A 17 27.290 3.529 -6.682 1.00 0.00 H new ATOM 0 HA PHE A 17 28.002 0.791 -6.420 1.00 0.00 H new ATOM 0 HB2 PHE A 17 29.238 3.206 -6.767 1.00 0.00 H new ATOM 0 HB3 PHE A 17 29.525 3.021 -5.048 1.00 0.00 H new ATOM 0 HD1 PHE A 17 29.695 0.983 -8.211 1.00 0.00 H new ATOM 0 HD2 PHE A 17 31.410 1.811 -4.360 1.00 0.00 H new ATOM 0 HE1 PHE A 17 31.535 -0.610 -8.688 1.00 0.00 H new ATOM 0 HE2 PHE A 17 33.250 0.218 -4.838 1.00 0.00 H new ATOM 0 HZ PHE A 17 33.312 -0.993 -7.002 1.00 0.00 H new ATOM 250 N ASN A 18 27.914 2.218 -3.456 1.00 0.00 N ATOM 251 CA ASN A 18 27.687 1.883 -2.019 1.00 0.00 C ATOM 252 C ASN A 18 26.212 1.546 -1.800 1.00 0.00 C ATOM 253 O ASN A 18 25.846 0.852 -0.871 1.00 0.00 O ATOM 254 CB ASN A 18 28.068 3.149 -1.248 1.00 0.00 C ATOM 255 CG ASN A 18 29.550 3.094 -0.875 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.384 3.640 -1.570 1.00 0.00 O ATOM 257 ND2 ASN A 18 29.916 2.451 0.200 1.00 0.00 N ATOM 0 H ASN A 18 28.183 3.185 -3.640 1.00 0.00 H new ATOM 0 HA ASN A 18 28.271 1.022 -1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 18 27.868 4.031 -1.856 1.00 0.00 H new ATOM 0 HB3 ASN A 18 27.459 3.237 -0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 18 30.902 2.407 0.457 1.00 0.00 H new ATOM 0 HD22 ASN A 18 29.216 1.993 0.783 1.00 0.00 H new ATOM 264 N LEU A 19 25.367 2.037 -2.660 1.00 0.00 N ATOM 265 CA LEU A 19 23.907 1.765 -2.537 1.00 0.00 C ATOM 266 C LEU A 19 23.641 0.262 -2.662 1.00 0.00 C ATOM 267 O LEU A 19 22.852 -0.301 -1.930 1.00 0.00 O ATOM 268 CB LEU A 19 23.300 2.552 -3.705 1.00 0.00 C ATOM 269 CG LEU A 19 22.012 1.905 -4.236 1.00 0.00 C ATOM 270 CD1 LEU A 19 22.344 0.656 -5.057 1.00 0.00 C ATOM 271 CD2 LEU A 19 21.092 1.521 -3.070 1.00 0.00 C ATOM 0 H LEU A 19 25.628 2.623 -3.453 1.00 0.00 H new ATOM 0 HA LEU A 19 23.482 2.061 -1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.086 3.571 -3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.029 2.620 -4.512 1.00 0.00 H new ATOM 0 HG LEU A 19 21.502 2.627 -4.874 1.00 0.00 H new ATOM 0 HD11 LEU A 19 21.422 0.208 -5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 19 22.977 0.933 -5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 19 22.870 -0.063 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.183 1.063 -3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.605 0.812 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.834 2.414 -2.501 1.00 0.00 H new ATOM 283 N LYS A 20 24.294 -0.391 -3.585 1.00 0.00 N ATOM 284 CA LYS A 20 24.075 -1.856 -3.754 1.00 0.00 C ATOM 285 C LYS A 20 24.899 -2.630 -2.725 1.00 0.00 C ATOM 286 O LYS A 20 24.473 -3.645 -2.211 1.00 0.00 O ATOM 287 CB LYS A 20 24.553 -2.168 -5.173 1.00 0.00 C ATOM 288 CG LYS A 20 23.396 -2.755 -5.985 1.00 0.00 C ATOM 289 CD LYS A 20 23.212 -1.948 -7.271 1.00 0.00 C ATOM 290 CE LYS A 20 23.116 -2.902 -8.464 1.00 0.00 C ATOM 291 NZ LYS A 20 22.056 -2.322 -9.336 1.00 0.00 N ATOM 0 H LYS A 20 24.968 0.025 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 20 23.033 -2.140 -3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.923 -1.261 -5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.383 -2.873 -5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.599 -3.799 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.479 -2.735 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.310 -1.340 -7.205 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.049 -1.263 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.067 -2.971 -8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.855 -3.911 -8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.932 -2.921 -10.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.161 -2.275 -8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.335 -1.365 -9.631 1.00 0.00 H new ATOM 305 N THR A 21 26.073 -2.155 -2.414 1.00 0.00 N ATOM 306 CA THR A 21 26.915 -2.855 -1.413 1.00 0.00 C ATOM 307 C THR A 21 26.186 -2.885 -0.066 1.00 0.00 C ATOM 308 O THR A 21 26.504 -3.665 0.809 1.00 0.00 O ATOM 309 CB THR A 21 28.195 -2.014 -1.342 1.00 0.00 C ATOM 310 OG1 THR A 21 29.102 -2.456 -2.342 1.00 0.00 O ATOM 311 CG2 THR A 21 28.845 -2.157 0.032 1.00 0.00 C ATOM 0 H THR A 21 26.484 -1.311 -2.812 1.00 0.00 H new ATOM 0 HA THR A 21 27.131 -3.891 -1.673 1.00 0.00 H new ATOM 0 HB THR A 21 27.943 -0.966 -1.507 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.921 -1.919 -2.301 1.00 0.00 H new ATOM 0 HG21 THR A 21 29.753 -1.555 0.069 1.00 0.00 H new ATOM 0 HG22 THR A 21 28.151 -1.815 0.800 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.096 -3.203 0.209 1.00 0.00 H new ATOM 319 N HIS A 22 25.207 -2.037 0.102 1.00 0.00 N ATOM 320 CA HIS A 22 24.454 -2.013 1.387 1.00 0.00 C ATOM 321 C HIS A 22 23.197 -2.875 1.284 1.00 0.00 C ATOM 322 O HIS A 22 23.083 -3.900 1.922 1.00 0.00 O ATOM 323 CB HIS A 22 24.066 -0.553 1.601 1.00 0.00 C ATOM 324 CG HIS A 22 23.089 -0.467 2.738 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.492 -0.181 4.029 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.729 -0.643 2.797 1.00 0.00 C ATOM 327 CE1 HIS A 22 22.395 -0.196 4.809 1.00 0.00 C ATOM 328 NE2 HIS A 22 21.296 -0.469 4.107 1.00 0.00 N ATOM 0 H HIS A 22 24.897 -1.360 -0.595 1.00 0.00 H new ATOM 0 HA HIS A 22 25.050 -2.406 2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.952 0.043 1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.623 -0.144 0.693 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.447 0.007 4.335 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.094 -0.880 1.956 1.00 0.00 H new ATOM 0 HE1 HIS A 22 22.405 -0.010 5.873 1.00 0.00 H new ATOM 336 N VAL A 23 22.248 -2.462 0.488 1.00 0.00 N ATOM 337 CA VAL A 23 20.992 -3.258 0.352 1.00 0.00 C ATOM 338 C VAL A 23 21.308 -4.758 0.293 1.00 0.00 C ATOM 339 O VAL A 23 20.491 -5.586 0.643 1.00 0.00 O ATOM 340 CB VAL A 23 20.362 -2.789 -0.958 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.108 -1.282 -0.890 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.312 -3.094 -2.118 1.00 0.00 C ATOM 0 H VAL A 23 22.287 -1.611 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 23 20.323 -3.113 1.200 1.00 0.00 H new ATOM 0 HB VAL A 23 19.418 -3.310 -1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 23 19.658 -0.946 -1.824 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.432 -1.064 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.052 -0.761 -0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 23 20.863 -2.760 -3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.256 -2.572 -1.962 1.00 0.00 H new ATOM 0 HG23 VAL A 23 21.494 -4.168 -2.166 1.00 0.00 H new ATOM 352 N LYS A 24 22.486 -5.112 -0.147 1.00 0.00 N ATOM 353 CA LYS A 24 22.855 -6.556 -0.231 1.00 0.00 C ATOM 354 C LYS A 24 22.351 -7.320 0.998 1.00 0.00 C ATOM 355 O LYS A 24 22.083 -8.501 0.928 1.00 0.00 O ATOM 356 CB LYS A 24 24.383 -6.573 -0.284 1.00 0.00 C ATOM 357 CG LYS A 24 24.859 -7.917 -0.840 1.00 0.00 C ATOM 358 CD LYS A 24 24.887 -7.856 -2.369 1.00 0.00 C ATOM 359 CE LYS A 24 26.338 -7.778 -2.850 1.00 0.00 C ATOM 360 NZ LYS A 24 26.618 -6.322 -2.991 1.00 0.00 N ATOM 0 H LYS A 24 23.210 -4.462 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 24 22.408 -7.039 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.745 -5.759 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 24 24.794 -6.414 0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 24 25.852 -8.150 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 24 24.194 -8.715 -0.509 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.401 -8.737 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 24 24.329 -6.987 -2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 24 27.017 -8.243 -2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 24 26.468 -8.299 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 27.572 -6.188 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 25.918 -5.894 -3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 26.559 -5.865 -2.059 1.00 0.00 H new ATOM 374 N ILE A 25 22.213 -6.666 2.121 1.00 0.00 N ATOM 375 CA ILE A 25 21.712 -7.383 3.332 1.00 0.00 C ATOM 376 C ILE A 25 20.210 -7.607 3.202 1.00 0.00 C ATOM 377 O ILE A 25 19.734 -8.725 3.211 1.00 0.00 O ATOM 378 CB ILE A 25 21.998 -6.461 4.509 1.00 0.00 C ATOM 379 CG1 ILE A 25 23.421 -5.915 4.406 1.00 0.00 C ATOM 380 CG2 ILE A 25 21.846 -7.242 5.815 1.00 0.00 C ATOM 381 CD1 ILE A 25 23.371 -4.390 4.406 1.00 0.00 C ATOM 0 H ILE A 25 22.423 -5.677 2.253 1.00 0.00 H new ATOM 0 HA ILE A 25 22.190 -8.354 3.459 1.00 0.00 H new ATOM 0 HB ILE A 25 21.293 -5.630 4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.022 -6.272 5.242 1.00 0.00 H new ATOM 0 HG13 ILE A 25 23.897 -6.276 3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 25 22.051 -6.583 6.659 1.00 0.00 H new ATOM 0 HG22 ILE A 25 20.829 -7.626 5.893 1.00 0.00 H new ATOM 0 HG23 ILE A 25 22.550 -8.074 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 25 24.383 -3.993 4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 25 22.783 -4.045 3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 25 22.910 -4.041 5.330 1.00 0.00 H new ATOM 393 N HIS A 26 19.459 -6.551 3.060 1.00 0.00 N ATOM 394 CA HIS A 26 17.988 -6.710 2.904 1.00 0.00 C ATOM 395 C HIS A 26 17.728 -7.720 1.793 1.00 0.00 C ATOM 396 O HIS A 26 16.696 -8.359 1.740 1.00 0.00 O ATOM 397 CB HIS A 26 17.466 -5.324 2.519 1.00 0.00 C ATOM 398 CG HIS A 26 18.065 -4.293 3.436 1.00 0.00 C ATOM 399 ND1 HIS A 26 18.559 -4.621 4.690 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.274 -2.944 3.292 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.037 -3.492 5.245 1.00 0.00 C ATOM 402 NE2 HIS A 26 18.886 -2.445 4.438 1.00 0.00 N ATOM 0 H HIS A 26 19.799 -5.589 3.045 1.00 0.00 H new ATOM 0 HA HIS A 26 17.496 -7.071 3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 26 17.724 -5.100 1.484 1.00 0.00 H new ATOM 0 HB3 HIS A 26 16.378 -5.301 2.588 1.00 0.00 H new ATOM 0 HD1 HIS A 26 18.560 -5.549 5.114 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.005 -2.360 2.424 1.00 0.00 H new ATOM 0 HE1 HIS A 26 19.488 -3.442 6.225 1.00 0.00 H new ATOM 410 N THR A 27 18.679 -7.878 0.915 1.00 0.00 N ATOM 411 CA THR A 27 18.521 -8.858 -0.189 1.00 0.00 C ATOM 412 C THR A 27 19.319 -10.121 0.138 1.00 0.00 C ATOM 413 O THR A 27 19.108 -11.169 -0.439 1.00 0.00 O ATOM 414 CB THR A 27 19.090 -8.164 -1.427 1.00 0.00 C ATOM 415 OG1 THR A 27 19.986 -7.139 -1.024 1.00 0.00 O ATOM 416 CG2 THR A 27 17.948 -7.555 -2.243 1.00 0.00 C ATOM 0 H THR A 27 19.562 -7.367 0.917 1.00 0.00 H new ATOM 0 HA THR A 27 17.484 -9.157 -0.342 1.00 0.00 H new ATOM 0 HB THR A 27 19.623 -8.892 -2.039 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.483 -6.415 -0.596 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.355 -7.061 -3.125 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.262 -8.343 -2.553 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.413 -6.827 -1.633 1.00 0.00 H new ATOM 424 N GLY A 28 20.238 -10.029 1.065 1.00 0.00 N ATOM 425 CA GLY A 28 21.050 -11.224 1.429 1.00 0.00 C ATOM 426 C GLY A 28 20.240 -12.126 2.363 1.00 0.00 C ATOM 427 O GLY A 28 20.218 -13.323 2.126 1.00 0.00 O ATOM 428 OXT GLY A 28 19.656 -11.604 3.298 1.00 0.00 O ATOM 0 H GLY A 28 20.459 -9.179 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.332 -11.773 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.974 -10.914 1.917 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 19.461 -0.590 4.878 1.00 0.00 ZN