USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -19:sc= 0.324 USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.16) USER MOD Single : A 14 SER OG : rot 180:sc= -0.783 USER MOD Single : A 18 ASN : amide:sc=-0.00132 X(o=-0.0013,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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 26.245 5.362 4.153 1.00 0.00 N ATOM 2 CA PHE A 2 26.236 6.087 2.849 1.00 0.00 C ATOM 3 C PHE A 2 24.856 6.720 2.601 1.00 0.00 C ATOM 4 O PHE A 2 24.462 7.651 3.275 1.00 0.00 O ATOM 5 CB PHE A 2 26.536 5.018 1.796 1.00 0.00 C ATOM 6 CG PHE A 2 27.996 4.637 1.834 1.00 0.00 C ATOM 7 CD1 PHE A 2 28.979 5.565 1.469 1.00 0.00 C ATOM 8 CD2 PHE A 2 28.363 3.344 2.216 1.00 0.00 C ATOM 9 CE1 PHE A 2 30.330 5.196 1.492 1.00 0.00 C ATOM 10 CE2 PHE A 2 29.711 2.976 2.235 1.00 0.00 C ATOM 11 CZ PHE A 2 30.694 3.901 1.874 1.00 0.00 C ATOM 0 HA PHE A 2 26.965 6.897 2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 2 25.919 4.138 1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 2 26.277 5.391 0.805 1.00 0.00 H new ATOM 0 HD1 PHE A 2 28.696 6.564 1.170 1.00 0.00 H new ATOM 0 HD2 PHE A 2 27.604 2.628 2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 2 31.090 5.911 1.215 1.00 0.00 H new ATOM 0 HE2 PHE A 2 29.993 1.976 2.529 1.00 0.00 H new ATOM 0 HZ PHE A 2 31.736 3.616 1.890 1.00 0.00 H new ATOM 21 N GLN A 3 24.119 6.222 1.638 1.00 0.00 N ATOM 22 CA GLN A 3 22.771 6.790 1.349 1.00 0.00 C ATOM 23 C GLN A 3 22.111 6.001 0.214 1.00 0.00 C ATOM 24 O GLN A 3 22.781 5.477 -0.654 1.00 0.00 O ATOM 25 CB GLN A 3 23.031 8.235 0.921 1.00 0.00 C ATOM 26 CG GLN A 3 21.725 8.866 0.435 1.00 0.00 C ATOM 27 CD GLN A 3 21.409 10.101 1.281 1.00 0.00 C ATOM 28 OE1 GLN A 3 21.642 11.217 0.858 1.00 0.00 O ATOM 29 NE2 GLN A 3 20.885 9.949 2.466 1.00 0.00 N ATOM 0 H GLN A 3 24.397 5.444 1.039 1.00 0.00 H new ATOM 0 HA GLN A 3 22.103 6.739 2.208 1.00 0.00 H new ATOM 0 HB2 GLN A 3 23.434 8.806 1.757 1.00 0.00 H new ATOM 0 HB3 GLN A 3 23.778 8.262 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 3 21.812 9.144 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 3 20.911 8.145 0.507 1.00 0.00 H new ATOM 0 HE21 GLN A 3 20.689 9.013 2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 3 20.671 10.766 3.038 1.00 0.00 H new ATOM 38 N CYS A 4 20.810 5.916 0.198 1.00 0.00 N ATOM 39 CA CYS A 4 20.136 5.166 -0.901 1.00 0.00 C ATOM 40 C CYS A 4 19.710 6.126 -2.013 1.00 0.00 C ATOM 41 O CYS A 4 19.544 7.310 -1.797 1.00 0.00 O ATOM 42 CB CYS A 4 18.906 4.523 -0.266 1.00 0.00 C ATOM 43 SG CYS A 4 17.994 3.609 -1.536 1.00 0.00 S ATOM 0 H CYS A 4 20.187 6.330 0.892 1.00 0.00 H new ATOM 0 HA CYS A 4 20.798 4.424 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.206 3.851 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.269 5.288 0.178 1.00 0.00 H new ATOM 48 N THR A 5 19.521 5.620 -3.199 1.00 0.00 N ATOM 49 CA THR A 5 19.092 6.494 -4.327 1.00 0.00 C ATOM 50 C THR A 5 18.403 5.647 -5.393 1.00 0.00 C ATOM 51 O THR A 5 18.538 5.879 -6.578 1.00 0.00 O ATOM 52 CB THR A 5 20.379 7.114 -4.873 1.00 0.00 C ATOM 53 OG1 THR A 5 21.037 7.826 -3.834 1.00 0.00 O ATOM 54 CG2 THR A 5 20.042 8.071 -6.017 1.00 0.00 C ATOM 0 H THR A 5 19.645 4.636 -3.437 1.00 0.00 H new ATOM 0 HA THR A 5 18.384 7.262 -4.015 1.00 0.00 H new ATOM 0 HB THR A 5 21.033 6.326 -5.245 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.400 8.017 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.960 8.512 -6.405 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.538 7.523 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.387 8.861 -5.649 1.00 0.00 H new ATOM 62 N PHE A 6 17.671 4.658 -4.969 1.00 0.00 N ATOM 63 CA PHE A 6 16.971 3.773 -5.936 1.00 0.00 C ATOM 64 C PHE A 6 15.481 3.682 -5.611 1.00 0.00 C ATOM 65 O PHE A 6 15.088 3.602 -4.464 1.00 0.00 O ATOM 66 CB PHE A 6 17.622 2.409 -5.744 1.00 0.00 C ATOM 67 CG PHE A 6 16.852 1.372 -6.527 1.00 0.00 C ATOM 68 CD1 PHE A 6 15.732 0.753 -5.956 1.00 0.00 C ATOM 69 CD2 PHE A 6 17.255 1.030 -7.822 1.00 0.00 C ATOM 70 CE1 PHE A 6 15.017 -0.207 -6.682 1.00 0.00 C ATOM 71 CE2 PHE A 6 16.541 0.070 -8.548 1.00 0.00 C ATOM 72 CZ PHE A 6 15.422 -0.549 -7.977 1.00 0.00 C ATOM 0 H PHE A 6 17.527 4.423 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 6 17.050 4.144 -6.958 1.00 0.00 H new ATOM 0 HB2 PHE A 6 18.659 2.438 -6.079 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.636 2.146 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.420 1.016 -4.956 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.118 1.507 -8.262 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.153 -0.683 -6.243 1.00 0.00 H new ATOM 0 HE2 PHE A 6 16.853 -0.193 -9.548 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.871 -1.291 -8.536 1.00 0.00 H new HETATM 82 N NVA A 7 14.649 3.666 -6.614 1.00 0.00 N HETATM 83 CA NVA A 7 13.187 3.547 -6.361 1.00 0.00 C HETATM 84 CB NVA A 7 13.021 2.165 -5.735 1.00 0.00 C HETATM 85 CG NVA A 7 11.581 1.960 -5.216 1.00 0.00 C HETATM 86 CD NVA A 7 10.748 3.253 -5.317 1.00 0.00 C HETATM 87 C NVA A 7 12.713 4.590 -5.359 1.00 0.00 C HETATM 88 O NVA A 7 13.341 5.608 -5.149 1.00 0.00 O HETATM 0 HG3 NVA A 7 11.097 1.170 -5.790 1.00 0.00 H new HETATM 0 HG2 NVA A 7 11.612 1.628 -4.178 1.00 0.00 H new HETATM 0 HD2 NVA A 7 10.695 3.571 -6.358 1.00 0.00 H new HETATM 0 HB3 NVA A 7 13.258 1.398 -6.472 1.00 0.00 H new HETATM 0 HB2 NVA A 7 13.727 2.047 -4.913 1.00 0.00 H new HETATM 0 HA NVA A 7 12.614 3.690 -7.277 1.00 0.00 H new ATOM 96 N CYS A 8 11.612 4.314 -4.713 1.00 0.00 N ATOM 97 CA CYS A 8 11.094 5.260 -3.687 1.00 0.00 C ATOM 98 C CYS A 8 11.693 4.887 -2.331 1.00 0.00 C ATOM 99 O CYS A 8 11.601 5.626 -1.371 1.00 0.00 O ATOM 100 CB CYS A 8 9.577 5.068 -3.681 1.00 0.00 C ATOM 101 SG CYS A 8 9.163 3.499 -4.481 1.00 0.00 S ATOM 0 HA CYS A 8 11.354 6.298 -3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.203 5.076 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.093 5.893 -4.203 1.00 0.00 H new ATOM 105 N CYS A 9 12.320 3.741 -2.255 1.00 0.00 N ATOM 106 CA CYS A 9 12.944 3.312 -0.976 1.00 0.00 C ATOM 107 C CYS A 9 13.851 4.425 -0.466 1.00 0.00 C ATOM 108 O CYS A 9 13.667 4.946 0.616 1.00 0.00 O ATOM 109 CB CYS A 9 13.767 2.069 -1.341 1.00 0.00 C ATOM 110 SG CYS A 9 14.998 1.741 -0.051 1.00 0.00 S ATOM 0 H CYS A 9 12.425 3.085 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 9 12.215 3.098 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.109 1.207 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.264 2.220 -2.299 1.00 0.00 H new ATOM 115 N GLY A 10 14.826 4.791 -1.252 1.00 0.00 N ATOM 116 CA GLY A 10 15.762 5.877 -0.836 1.00 0.00 C ATOM 117 C GLY A 10 16.065 5.762 0.662 1.00 0.00 C ATOM 118 O GLY A 10 15.949 6.718 1.403 1.00 0.00 O ATOM 0 H GLY A 10 15.016 4.384 -2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.687 5.810 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.322 6.850 -1.053 1.00 0.00 H new ATOM 122 N LYS A 11 16.453 4.599 1.114 1.00 0.00 N ATOM 123 CA LYS A 11 16.764 4.426 2.564 1.00 0.00 C ATOM 124 C LYS A 11 18.082 5.121 2.914 1.00 0.00 C ATOM 125 O LYS A 11 18.667 5.815 2.108 1.00 0.00 O ATOM 126 CB LYS A 11 16.886 2.915 2.762 1.00 0.00 C ATOM 127 CG LYS A 11 15.850 2.449 3.787 1.00 0.00 C ATOM 128 CD LYS A 11 16.423 1.289 4.603 1.00 0.00 C ATOM 129 CE LYS A 11 16.270 1.589 6.095 1.00 0.00 C ATOM 130 NZ LYS A 11 17.603 2.095 6.525 1.00 0.00 N ATOM 0 H LYS A 11 16.568 3.762 0.543 1.00 0.00 H new ATOM 0 HA LYS A 11 15.998 4.863 3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.732 2.400 1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.890 2.662 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.580 3.273 4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.938 2.135 3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.905 0.363 4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.475 1.142 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.491 2.331 6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.989 0.694 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.483 2.766 7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.193 1.297 6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 18.066 2.576 5.727 1.00 0.00 H new ATOM 144 N ARG A 12 18.550 4.941 4.116 1.00 0.00 N ATOM 145 CA ARG A 12 19.830 5.591 4.523 1.00 0.00 C ATOM 146 C ARG A 12 20.898 4.530 4.804 1.00 0.00 C ATOM 147 O ARG A 12 20.649 3.552 5.481 1.00 0.00 O ATOM 148 CB ARG A 12 19.490 6.362 5.800 1.00 0.00 C ATOM 149 CG ARG A 12 20.532 7.458 6.029 1.00 0.00 C ATOM 150 CD ARG A 12 20.015 8.442 7.081 1.00 0.00 C ATOM 151 NE ARG A 12 19.796 9.716 6.342 1.00 0.00 N ATOM 152 CZ ARG A 12 18.714 10.415 6.552 1.00 0.00 C ATOM 153 NH1 ARG A 12 17.544 9.840 6.492 1.00 0.00 N ATOM 154 NH2 ARG A 12 18.802 11.688 6.823 1.00 0.00 N ATOM 0 H ARG A 12 18.103 4.373 4.836 1.00 0.00 H new ATOM 0 HA ARG A 12 20.229 6.242 3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.496 6.802 5.718 1.00 0.00 H new ATOM 0 HB3 ARG A 12 19.468 5.683 6.652 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.473 7.017 6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.736 7.982 5.095 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.090 8.085 7.535 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.736 8.573 7.888 1.00 0.00 H new ATOM 0 HE ARG A 12 20.492 10.043 5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.475 8.844 6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.698 10.386 6.656 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.717 12.137 6.871 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.956 12.234 6.987 1.00 0.00 H new ATOM 168 N PHE A 13 22.086 4.714 4.293 1.00 0.00 N ATOM 169 CA PHE A 13 23.163 3.717 4.537 1.00 0.00 C ATOM 170 C PHE A 13 24.128 4.237 5.602 1.00 0.00 C ATOM 171 O PHE A 13 24.145 5.409 5.922 1.00 0.00 O ATOM 172 CB PHE A 13 23.878 3.554 3.195 1.00 0.00 C ATOM 173 CG PHE A 13 22.880 3.180 2.122 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.622 2.675 2.474 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.217 3.334 0.771 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.705 2.325 1.479 1.00 0.00 C ATOM 177 CE2 PHE A 13 22.298 2.985 -0.224 1.00 0.00 C ATOM 178 CZ PHE A 13 21.043 2.479 0.129 1.00 0.00 C ATOM 0 H PHE A 13 22.355 5.512 3.718 1.00 0.00 H new ATOM 0 HA PHE A 13 22.769 2.767 4.899 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.383 4.482 2.927 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.646 2.785 3.273 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.360 2.556 3.515 1.00 0.00 H new ATOM 0 HD2 PHE A 13 24.187 3.722 0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.735 1.936 1.752 1.00 0.00 H new ATOM 0 HE2 PHE A 13 22.558 3.106 -1.265 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.335 2.207 -0.640 1.00 0.00 H new ATOM 188 N SER A 14 24.931 3.373 6.154 1.00 0.00 N ATOM 189 CA SER A 14 25.897 3.814 7.201 1.00 0.00 C ATOM 190 C SER A 14 27.331 3.512 6.758 1.00 0.00 C ATOM 191 O SER A 14 28.170 4.388 6.700 1.00 0.00 O ATOM 192 CB SER A 14 25.536 2.999 8.442 1.00 0.00 C ATOM 193 OG SER A 14 25.493 1.619 8.101 1.00 0.00 O ATOM 0 H SER A 14 24.962 2.379 5.926 1.00 0.00 H new ATOM 0 HA SER A 14 25.842 4.886 7.388 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.271 3.168 9.229 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.570 3.319 8.833 1.00 0.00 H new ATOM 0 HG SER A 14 25.263 1.093 8.895 1.00 0.00 H new ATOM 199 N LEU A 15 27.618 2.278 6.447 1.00 0.00 N ATOM 200 CA LEU A 15 28.998 1.922 6.010 1.00 0.00 C ATOM 201 C LEU A 15 28.946 0.951 4.828 1.00 0.00 C ATOM 202 O LEU A 15 27.893 0.479 4.446 1.00 0.00 O ATOM 203 CB LEU A 15 29.639 1.254 7.227 1.00 0.00 C ATOM 204 CG LEU A 15 31.149 1.501 7.211 1.00 0.00 C ATOM 205 CD1 LEU A 15 31.421 3.006 7.226 1.00 0.00 C ATOM 206 CD2 LEU A 15 31.782 0.857 8.447 1.00 0.00 C ATOM 0 H LEU A 15 26.958 1.501 6.476 1.00 0.00 H new ATOM 0 HA LEU A 15 29.564 2.793 5.679 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.205 1.652 8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.435 0.183 7.216 1.00 0.00 H new ATOM 0 HG LEU A 15 31.579 1.064 6.310 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.497 3.181 7.215 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.969 3.466 6.347 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.991 3.444 8.127 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.858 1.032 8.438 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.351 1.296 9.347 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.589 -0.216 8.438 1.00 0.00 H new ATOM 218 N ASP A 16 30.074 0.653 4.245 1.00 0.00 N ATOM 219 CA ASP A 16 30.092 -0.284 3.086 1.00 0.00 C ATOM 220 C ASP A 16 29.321 -1.562 3.428 1.00 0.00 C ATOM 221 O ASP A 16 28.425 -1.964 2.714 1.00 0.00 O ATOM 222 CB ASP A 16 31.573 -0.575 2.844 1.00 0.00 C ATOM 223 CG ASP A 16 31.726 -1.871 2.044 1.00 0.00 C ATOM 224 OD1 ASP A 16 30.784 -2.238 1.361 1.00 0.00 O ATOM 225 OD2 ASP A 16 32.783 -2.475 2.128 1.00 0.00 O ATOM 0 H ASP A 16 30.985 1.018 4.521 1.00 0.00 H new ATOM 0 HA ASP A 16 29.615 0.133 2.199 1.00 0.00 H new ATOM 0 HB2 ASP A 16 32.031 0.253 2.303 1.00 0.00 H new ATOM 0 HB3 ASP A 16 32.096 -0.662 3.797 1.00 0.00 H new ATOM 230 N PHE A 17 29.650 -2.200 4.515 1.00 0.00 N ATOM 231 CA PHE A 17 28.912 -3.440 4.884 1.00 0.00 C ATOM 232 C PHE A 17 27.408 -3.171 4.836 1.00 0.00 C ATOM 233 O PHE A 17 26.664 -3.865 4.172 1.00 0.00 O ATOM 234 CB PHE A 17 29.361 -3.768 6.304 1.00 0.00 C ATOM 235 CG PHE A 17 28.601 -4.970 6.810 1.00 0.00 C ATOM 236 CD1 PHE A 17 28.718 -6.200 6.151 1.00 0.00 C ATOM 237 CD2 PHE A 17 27.781 -4.856 7.939 1.00 0.00 C ATOM 238 CE1 PHE A 17 28.013 -7.315 6.620 1.00 0.00 C ATOM 239 CE2 PHE A 17 27.077 -5.972 8.408 1.00 0.00 C ATOM 240 CZ PHE A 17 27.193 -7.201 7.749 1.00 0.00 C ATOM 0 H PHE A 17 30.390 -1.921 5.159 1.00 0.00 H new ATOM 0 HA PHE A 17 29.114 -4.268 4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 17 30.432 -3.969 6.320 1.00 0.00 H new ATOM 0 HB3 PHE A 17 29.187 -2.913 6.958 1.00 0.00 H new ATOM 0 HD1 PHE A 17 29.352 -6.289 5.281 1.00 0.00 H new ATOM 0 HD2 PHE A 17 27.691 -3.908 8.448 1.00 0.00 H new ATOM 0 HE1 PHE A 17 28.102 -8.263 6.111 1.00 0.00 H new ATOM 0 HE2 PHE A 17 26.444 -5.884 9.279 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.650 -8.061 8.111 1.00 0.00 H new ATOM 250 N ASN A 18 26.957 -2.156 5.521 1.00 0.00 N ATOM 251 CA ASN A 18 25.503 -1.830 5.496 1.00 0.00 C ATOM 252 C ASN A 18 25.146 -1.203 4.146 1.00 0.00 C ATOM 253 O ASN A 18 23.991 -1.023 3.815 1.00 0.00 O ATOM 254 CB ASN A 18 25.299 -0.824 6.629 1.00 0.00 C ATOM 255 CG ASN A 18 24.681 -1.533 7.836 1.00 0.00 C ATOM 256 OD1 ASN A 18 23.596 -1.193 8.264 1.00 0.00 O ATOM 257 ND2 ASN A 18 25.330 -2.511 8.406 1.00 0.00 N ATOM 0 H ASN A 18 27.531 -1.539 6.096 1.00 0.00 H new ATOM 0 HA ASN A 18 24.872 -2.709 5.625 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.252 -0.375 6.907 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.649 -0.014 6.298 1.00 0.00 H new ATOM 0 HD21 ASN A 18 24.926 -2.990 9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 18 26.241 -2.796 8.047 1.00 0.00 H new ATOM 264 N LEU A 19 26.139 -0.872 3.364 1.00 0.00 N ATOM 265 CA LEU A 19 25.876 -0.259 2.032 1.00 0.00 C ATOM 266 C LEU A 19 25.373 -1.323 1.056 1.00 0.00 C ATOM 267 O LEU A 19 24.354 -1.161 0.415 1.00 0.00 O ATOM 268 CB LEU A 19 27.233 0.275 1.573 1.00 0.00 C ATOM 269 CG LEU A 19 27.039 1.205 0.375 1.00 0.00 C ATOM 270 CD1 LEU A 19 26.661 0.375 -0.855 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.917 2.199 0.676 1.00 0.00 C ATOM 0 H LEU A 19 27.125 -1.001 3.593 1.00 0.00 H new ATOM 0 HA LEU A 19 25.118 0.523 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.719 0.812 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.888 -0.553 1.301 1.00 0.00 H new ATOM 0 HG LEU A 19 27.965 1.747 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.522 1.035 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.457 -0.337 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.735 -0.165 -0.659 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.779 2.862 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.991 1.656 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.179 2.789 1.554 1.00 0.00 H new ATOM 283 N LYS A 20 26.084 -2.413 0.937 1.00 0.00 N ATOM 284 CA LYS A 20 25.647 -3.485 0.000 1.00 0.00 C ATOM 285 C LYS A 20 24.486 -4.269 0.610 1.00 0.00 C ATOM 286 O LYS A 20 23.507 -4.559 -0.049 1.00 0.00 O ATOM 287 CB LYS A 20 26.871 -4.384 -0.176 1.00 0.00 C ATOM 288 CG LYS A 20 27.448 -4.192 -1.580 1.00 0.00 C ATOM 289 CD LYS A 20 28.904 -4.661 -1.602 1.00 0.00 C ATOM 290 CE LYS A 20 29.416 -4.671 -3.044 1.00 0.00 C ATOM 291 NZ LYS A 20 30.560 -3.717 -3.052 1.00 0.00 N ATOM 0 H LYS A 20 26.946 -2.606 1.447 1.00 0.00 H new ATOM 0 HA LYS A 20 25.298 -3.087 -0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.624 -4.142 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.594 -5.427 -0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.862 -4.756 -2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.388 -3.143 -1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.519 -4.000 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.982 -5.659 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.733 -5.670 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.638 -4.361 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.965 -3.669 -4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.227 -2.773 -2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.288 -4.042 -2.384 1.00 0.00 H new ATOM 305 N THR A 21 24.582 -4.609 1.864 1.00 0.00 N ATOM 306 CA THR A 21 23.476 -5.366 2.510 1.00 0.00 C ATOM 307 C THR A 21 22.135 -4.734 2.136 1.00 0.00 C ATOM 308 O THR A 21 21.120 -5.398 2.061 1.00 0.00 O ATOM 309 CB THR A 21 23.741 -5.247 4.015 1.00 0.00 C ATOM 310 OG1 THR A 21 23.065 -6.295 4.697 1.00 0.00 O ATOM 311 CG2 THR A 21 23.243 -3.895 4.533 1.00 0.00 C ATOM 0 H THR A 21 25.376 -4.396 2.468 1.00 0.00 H new ATOM 0 HA THR A 21 23.435 -6.408 2.194 1.00 0.00 H new ATOM 0 HB THR A 21 24.813 -5.322 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.234 -6.222 5.659 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.436 -3.822 5.603 1.00 0.00 H new ATOM 0 HG22 THR A 21 23.766 -3.092 4.014 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.172 -3.808 4.351 1.00 0.00 H new ATOM 319 N HIS A 22 22.126 -3.449 1.902 1.00 0.00 N ATOM 320 CA HIS A 22 20.851 -2.772 1.535 1.00 0.00 C ATOM 321 C HIS A 22 20.673 -2.727 0.017 1.00 0.00 C ATOM 322 O HIS A 22 19.841 -3.414 -0.536 1.00 0.00 O ATOM 323 CB HIS A 22 20.959 -1.352 2.085 1.00 0.00 C ATOM 324 CG HIS A 22 19.762 -0.575 1.622 1.00 0.00 C ATOM 325 ND1 HIS A 22 18.647 -0.404 2.421 1.00 0.00 N ATOM 326 CD2 HIS A 22 19.470 0.039 0.430 1.00 0.00 C ATOM 327 CE1 HIS A 22 17.737 0.281 1.705 1.00 0.00 C ATOM 328 NE2 HIS A 22 18.190 0.577 0.489 1.00 0.00 N ATOM 0 H HIS A 22 22.944 -2.842 1.949 1.00 0.00 H new ATOM 0 HA HIS A 22 19.993 -3.307 1.944 1.00 0.00 H new ATOM 0 HB2 HIS A 22 21.003 -1.369 3.174 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.877 -0.879 1.737 1.00 0.00 H new ATOM 0 HD1 HIS A 22 18.535 -0.737 3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.132 0.095 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 22 16.759 0.557 2.072 1.00 0.00 H new ATOM 336 N VAL A 23 21.440 -1.918 -0.667 1.00 0.00 N ATOM 337 CA VAL A 23 21.284 -1.837 -2.150 1.00 0.00 C ATOM 338 C VAL A 23 21.120 -3.238 -2.750 1.00 0.00 C ATOM 339 O VAL A 23 20.562 -3.403 -3.817 1.00 0.00 O ATOM 340 CB VAL A 23 22.565 -1.176 -2.656 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.745 0.178 -1.968 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.761 -2.074 -2.341 1.00 0.00 C ATOM 0 H VAL A 23 22.160 -1.316 -0.268 1.00 0.00 H new ATOM 0 HA VAL A 23 20.398 -1.270 -2.436 1.00 0.00 H new ATOM 0 HB VAL A 23 22.498 -1.029 -3.734 1.00 0.00 H new ATOM 0 HG11 VAL A 23 23.659 0.651 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 23 21.892 0.818 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.813 0.032 -0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.675 -1.603 -2.702 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.831 -2.223 -1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 23 23.632 -3.038 -2.833 1.00 0.00 H new ATOM 352 N LYS A 24 21.600 -4.249 -2.075 1.00 0.00 N ATOM 353 CA LYS A 24 21.468 -5.636 -2.606 1.00 0.00 C ATOM 354 C LYS A 24 20.079 -5.852 -3.216 1.00 0.00 C ATOM 355 O LYS A 24 19.939 -6.513 -4.222 1.00 0.00 O ATOM 356 CB LYS A 24 21.670 -6.546 -1.394 1.00 0.00 C ATOM 357 CG LYS A 24 21.209 -7.964 -1.737 1.00 0.00 C ATOM 358 CD LYS A 24 19.911 -8.275 -0.989 1.00 0.00 C ATOM 359 CE LYS A 24 19.754 -9.791 -0.845 1.00 0.00 C ATOM 360 NZ LYS A 24 18.961 -10.210 -2.034 1.00 0.00 N ATOM 0 H LYS A 24 22.078 -4.173 -1.177 1.00 0.00 H new ATOM 0 HA LYS A 24 22.190 -5.840 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.720 -6.554 -1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.107 -6.165 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.053 -8.057 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 24 21.980 -8.684 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.924 -7.805 -0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.060 -7.860 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.724 -10.288 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.242 -10.049 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.812 -11.239 -2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.040 -9.726 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.476 -9.958 -2.901 1.00 0.00 H new ATOM 374 N ILE A 25 19.051 -5.302 -2.624 1.00 0.00 N ATOM 375 CA ILE A 25 17.684 -5.488 -3.200 1.00 0.00 C ATOM 376 C ILE A 25 17.600 -4.779 -4.548 1.00 0.00 C ATOM 377 O ILE A 25 17.368 -5.391 -5.571 1.00 0.00 O ATOM 378 CB ILE A 25 16.723 -4.837 -2.213 1.00 0.00 C ATOM 379 CG1 ILE A 25 17.113 -5.203 -0.782 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.300 -5.325 -2.492 1.00 0.00 C ATOM 381 CD1 ILE A 25 17.407 -3.923 -0.004 1.00 0.00 C ATOM 0 H ILE A 25 19.096 -4.738 -1.776 1.00 0.00 H new ATOM 0 HA ILE A 25 17.447 -6.541 -3.355 1.00 0.00 H new ATOM 0 HB ILE A 25 16.771 -3.754 -2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.307 -5.758 -0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.989 -5.852 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.611 -4.860 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 25 15.015 -5.055 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.258 -6.408 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 17.686 -4.175 1.019 1.00 0.00 H new ATOM 0 HD12 ILE A 25 18.227 -3.387 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.518 -3.292 0.008 1.00 0.00 H new ATOM 393 N HIS A 26 17.804 -3.491 -4.560 1.00 0.00 N ATOM 394 CA HIS A 26 17.753 -2.750 -5.850 1.00 0.00 C ATOM 395 C HIS A 26 18.592 -3.501 -6.877 1.00 0.00 C ATOM 396 O HIS A 26 18.370 -3.414 -8.069 1.00 0.00 O ATOM 397 CB HIS A 26 18.355 -1.374 -5.555 1.00 0.00 C ATOM 398 CG HIS A 26 17.733 -0.812 -4.307 1.00 0.00 C ATOM 399 ND1 HIS A 26 16.547 -1.308 -3.785 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.122 0.196 -3.460 1.00 0.00 C ATOM 401 CE1 HIS A 26 16.269 -0.605 -2.672 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.192 0.322 -2.433 1.00 0.00 N ATOM 0 H HIS A 26 18.003 -2.922 -3.737 1.00 0.00 H new ATOM 0 HA HIS A 26 16.743 -2.655 -6.248 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.435 -1.457 -5.431 1.00 0.00 H new ATOM 0 HB3 HIS A 26 18.182 -0.702 -6.395 1.00 0.00 H new ATOM 0 HD1 HIS A 26 15.988 -2.067 -4.174 1.00 0.00 H new ATOM 0 HD2 HIS A 26 19.012 0.798 -3.573 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.403 -0.773 -2.049 1.00 0.00 H new ATOM 410 N THR A 27 19.549 -4.255 -6.414 1.00 0.00 N ATOM 411 CA THR A 27 20.401 -5.033 -7.340 1.00 0.00 C ATOM 412 C THR A 27 19.870 -6.470 -7.422 1.00 0.00 C ATOM 413 O THR A 27 20.142 -7.192 -8.360 1.00 0.00 O ATOM 414 CB THR A 27 21.801 -4.972 -6.711 1.00 0.00 C ATOM 415 OG1 THR A 27 22.530 -3.902 -7.295 1.00 0.00 O ATOM 416 CG2 THR A 27 22.554 -6.283 -6.943 1.00 0.00 C ATOM 0 H THR A 27 19.775 -4.363 -5.425 1.00 0.00 H new ATOM 0 HA THR A 27 20.412 -4.648 -8.360 1.00 0.00 H new ATOM 0 HB THR A 27 21.697 -4.814 -5.638 1.00 0.00 H new ATOM 0 HG1 THR A 27 23.424 -3.858 -6.895 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.543 -6.219 -6.490 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.000 -7.106 -6.491 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.656 -6.459 -8.014 1.00 0.00 H new ATOM 424 N GLY A 28 19.111 -6.887 -6.441 1.00 0.00 N ATOM 425 CA GLY A 28 18.564 -8.272 -6.461 1.00 0.00 C ATOM 426 C GLY A 28 17.160 -8.277 -5.854 1.00 0.00 C ATOM 427 O GLY A 28 16.261 -7.747 -6.486 1.00 0.00 O ATOM 428 OXT GLY A 28 17.007 -8.810 -4.767 1.00 0.00 O ATOM 0 H GLY A 28 18.848 -6.328 -5.630 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.530 -8.646 -7.484 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.217 -8.940 -5.899 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 17.143 1.571 -0.882 1.00 0.00 ZN