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 K(o=0,f=-1.3!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.31 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.175 K(o=-0.18,f=-1.1!) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0433 (180deg=-0.102) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.182 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -85:sc= -1.72 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 28.141 -2.087 -2.511 1.00 0.00 N ATOM 2 CA PHE A 2 27.866 -3.298 -1.685 1.00 0.00 C ATOM 3 C PHE A 2 26.659 -4.068 -2.247 1.00 0.00 C ATOM 4 O PHE A 2 26.725 -4.647 -3.313 1.00 0.00 O ATOM 5 CB PHE A 2 27.559 -2.765 -0.285 1.00 0.00 C ATOM 6 CG PHE A 2 28.800 -2.173 0.337 1.00 0.00 C ATOM 7 CD1 PHE A 2 29.858 -3.002 0.726 1.00 0.00 C ATOM 8 CD2 PHE A 2 28.880 -0.793 0.542 1.00 0.00 C ATOM 9 CE1 PHE A 2 30.999 -2.446 1.318 1.00 0.00 C ATOM 10 CE2 PHE A 2 30.018 -0.239 1.137 1.00 0.00 C ATOM 11 CZ PHE A 2 31.077 -1.064 1.524 1.00 0.00 C ATOM 0 HA PHE A 2 28.707 -3.991 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 2 26.776 -2.009 -0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 2 27.179 -3.571 0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 2 29.795 -4.069 0.570 1.00 0.00 H new ATOM 0 HD2 PHE A 2 28.063 -0.154 0.241 1.00 0.00 H new ATOM 0 HE1 PHE A 2 31.818 -3.084 1.615 1.00 0.00 H new ATOM 0 HE2 PHE A 2 30.078 0.827 1.297 1.00 0.00 H new ATOM 0 HZ PHE A 2 31.956 -0.635 1.982 1.00 0.00 H new ATOM 21 N GLN A 3 25.557 -4.079 -1.537 1.00 0.00 N ATOM 22 CA GLN A 3 24.351 -4.806 -2.026 1.00 0.00 C ATOM 23 C GLN A 3 23.203 -4.622 -1.028 1.00 0.00 C ATOM 24 O GLN A 3 23.425 -4.456 0.155 1.00 0.00 O ATOM 25 CB GLN A 3 24.771 -6.274 -2.099 1.00 0.00 C ATOM 26 CG GLN A 3 23.564 -7.133 -2.483 1.00 0.00 C ATOM 27 CD GLN A 3 23.992 -8.598 -2.590 1.00 0.00 C ATOM 28 OE1 GLN A 3 25.099 -8.947 -2.229 1.00 0.00 O ATOM 29 NE2 GLN A 3 23.157 -9.475 -3.075 1.00 0.00 N ATOM 0 H GLN A 3 25.444 -3.613 -0.637 1.00 0.00 H new ATOM 0 HA GLN A 3 24.004 -4.440 -2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 3 25.568 -6.399 -2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.169 -6.597 -1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 3 22.777 -7.027 -1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 3 23.151 -6.794 -3.433 1.00 0.00 H new ATOM 0 HE21 GLN A 3 22.228 -9.182 -3.378 1.00 0.00 H new ATOM 0 HE22 GLN A 3 23.433 -10.454 -3.151 1.00 0.00 H new ATOM 38 N CYS A 4 21.980 -4.661 -1.480 1.00 0.00 N ATOM 39 CA CYS A 4 20.842 -4.499 -0.530 1.00 0.00 C ATOM 40 C CYS A 4 20.324 -5.869 -0.089 1.00 0.00 C ATOM 41 O CYS A 4 20.406 -6.839 -0.816 1.00 0.00 O ATOM 42 CB CYS A 4 19.760 -3.758 -1.311 1.00 0.00 C ATOM 43 SG CYS A 4 18.293 -3.579 -0.265 1.00 0.00 S ATOM 0 H CYS A 4 21.720 -4.797 -2.457 1.00 0.00 H new ATOM 0 HA CYS A 4 21.139 -3.957 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 4 20.124 -2.778 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.510 -4.306 -2.219 1.00 0.00 H new ATOM 48 N THR A 5 19.781 -5.952 1.093 1.00 0.00 N ATOM 49 CA THR A 5 19.246 -7.254 1.580 1.00 0.00 C ATOM 50 C THR A 5 18.060 -7.005 2.508 1.00 0.00 C ATOM 51 O THR A 5 17.876 -7.678 3.502 1.00 0.00 O ATOM 52 CB THR A 5 20.402 -7.908 2.338 1.00 0.00 C ATOM 53 OG1 THR A 5 21.569 -7.888 1.529 1.00 0.00 O ATOM 54 CG2 THR A 5 20.038 -9.354 2.678 1.00 0.00 C ATOM 0 H THR A 5 19.684 -5.173 1.744 1.00 0.00 H new ATOM 0 HA THR A 5 18.893 -7.891 0.769 1.00 0.00 H new ATOM 0 HB THR A 5 20.590 -7.357 3.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.311 -8.306 2.015 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.862 -9.819 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.143 -9.367 3.300 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.849 -9.907 1.758 1.00 0.00 H new ATOM 62 N PHE A 6 17.261 -6.028 2.189 1.00 0.00 N ATOM 63 CA PHE A 6 16.087 -5.708 3.044 1.00 0.00 C ATOM 64 C PHE A 6 14.803 -5.667 2.216 1.00 0.00 C ATOM 65 O PHE A 6 14.790 -5.204 1.093 1.00 0.00 O ATOM 66 CB PHE A 6 16.386 -4.320 3.596 1.00 0.00 C ATOM 67 CG PHE A 6 15.172 -3.802 4.331 1.00 0.00 C ATOM 68 CD1 PHE A 6 14.139 -3.176 3.621 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.079 -3.947 5.719 1.00 0.00 C ATOM 70 CE1 PHE A 6 13.014 -2.696 4.301 1.00 0.00 C ATOM 71 CE2 PHE A 6 13.954 -3.466 6.399 1.00 0.00 C ATOM 72 CZ PHE A 6 12.921 -2.840 5.691 1.00 0.00 C ATOM 0 H PHE A 6 17.371 -5.434 1.367 1.00 0.00 H new ATOM 0 HA PHE A 6 15.937 -6.455 3.823 1.00 0.00 H new ATOM 0 HB2 PHE A 6 17.243 -4.361 4.269 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.650 -3.642 2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.211 -3.064 2.549 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.875 -4.430 6.266 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.217 -2.214 3.754 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.883 -3.578 7.471 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.053 -2.469 6.216 1.00 0.00 H new HETATM 82 N NVA A 7 13.718 -6.124 2.774 1.00 0.00 N HETATM 83 CA NVA A 7 12.428 -6.083 2.031 1.00 0.00 C HETATM 84 CB NVA A 7 12.107 -4.596 1.909 1.00 0.00 C HETATM 85 CG NVA A 7 10.888 -4.366 0.987 1.00 0.00 C HETATM 86 CD NVA A 7 10.440 -5.671 0.299 1.00 0.00 C HETATM 87 C NVA A 7 12.576 -6.659 0.630 1.00 0.00 C HETATM 88 O NVA A 7 13.479 -7.418 0.341 1.00 0.00 O HETATM 0 HG3 NVA A 7 10.062 -3.960 1.570 1.00 0.00 H new HETATM 0 HG2 NVA A 7 11.139 -3.623 0.230 1.00 0.00 H new HETATM 0 HD2 NVA A 7 10.164 -6.405 1.056 1.00 0.00 H new HETATM 0 HB3 NVA A 7 11.904 -4.182 2.897 1.00 0.00 H new HETATM 0 HB2 NVA A 7 12.972 -4.065 1.513 1.00 0.00 H new HETATM 0 HA NVA A 7 11.660 -6.663 2.543 1.00 0.00 H new ATOM 96 N CYS A 8 11.698 -6.265 -0.253 1.00 0.00 N ATOM 97 CA CYS A 8 11.786 -6.748 -1.658 1.00 0.00 C ATOM 98 C CYS A 8 12.649 -5.772 -2.458 1.00 0.00 C ATOM 99 O CYS A 8 13.069 -6.053 -3.563 1.00 0.00 O ATOM 100 CB CYS A 8 10.348 -6.753 -2.182 1.00 0.00 C ATOM 101 SG CYS A 8 9.212 -6.376 -0.826 1.00 0.00 S ATOM 0 HA CYS A 8 12.234 -7.738 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.237 -6.017 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.109 -7.726 -2.611 1.00 0.00 H new ATOM 105 N CYS A 9 12.928 -4.626 -1.891 1.00 0.00 N ATOM 106 CA CYS A 9 13.776 -3.628 -2.594 1.00 0.00 C ATOM 107 C CYS A 9 15.047 -4.313 -3.082 1.00 0.00 C ATOM 108 O CYS A 9 15.353 -4.319 -4.257 1.00 0.00 O ATOM 109 CB CYS A 9 14.102 -2.574 -1.528 1.00 0.00 C ATOM 110 SG CYS A 9 15.542 -1.600 -2.040 1.00 0.00 S ATOM 0 H CYS A 9 12.602 -4.341 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 9 13.289 -3.184 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.244 -1.919 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.302 -3.060 -0.573 1.00 0.00 H new ATOM 115 N GLY A 10 15.780 -4.897 -2.175 1.00 0.00 N ATOM 116 CA GLY A 10 17.041 -5.598 -2.562 1.00 0.00 C ATOM 117 C GLY A 10 17.768 -4.806 -3.654 1.00 0.00 C ATOM 118 O GLY A 10 18.170 -5.349 -4.663 1.00 0.00 O ATOM 0 H GLY A 10 15.561 -4.920 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.687 -5.709 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 10 16.813 -6.602 -2.920 1.00 0.00 H new ATOM 122 N LYS A 11 17.945 -3.526 -3.458 1.00 0.00 N ATOM 123 CA LYS A 11 18.651 -2.702 -4.482 1.00 0.00 C ATOM 124 C LYS A 11 20.130 -3.086 -4.547 1.00 0.00 C ATOM 125 O LYS A 11 20.562 -4.052 -3.952 1.00 0.00 O ATOM 126 CB LYS A 11 18.494 -1.260 -4.002 1.00 0.00 C ATOM 127 CG LYS A 11 17.729 -0.452 -5.052 1.00 0.00 C ATOM 128 CD LYS A 11 18.653 0.607 -5.655 1.00 0.00 C ATOM 129 CE LYS A 11 18.804 0.358 -7.158 1.00 0.00 C ATOM 130 NZ LYS A 11 20.190 0.797 -7.483 1.00 0.00 N ATOM 0 H LYS A 11 17.631 -3.016 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 11 18.243 -2.849 -5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.961 -1.238 -3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 11 19.474 -0.815 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.357 -1.113 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.860 0.024 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.245 1.603 -5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.629 0.572 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.656 -0.694 -7.401 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.067 0.923 -7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.369 0.657 -8.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.299 1.804 -7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.870 0.237 -6.931 1.00 0.00 H new ATOM 144 N ARG A 12 20.908 -2.335 -5.272 1.00 0.00 N ATOM 145 CA ARG A 12 22.361 -2.653 -5.381 1.00 0.00 C ATOM 146 C ARG A 12 23.201 -1.493 -4.836 1.00 0.00 C ATOM 147 O ARG A 12 22.946 -0.341 -5.126 1.00 0.00 O ATOM 148 CB ARG A 12 22.613 -2.840 -6.877 1.00 0.00 C ATOM 149 CG ARG A 12 23.911 -3.622 -7.084 1.00 0.00 C ATOM 150 CD ARG A 12 24.720 -2.980 -8.212 1.00 0.00 C ATOM 151 NE ARG A 12 25.259 -4.125 -8.998 1.00 0.00 N ATOM 152 CZ ARG A 12 25.884 -3.908 -10.123 1.00 0.00 C ATOM 153 NH1 ARG A 12 25.765 -2.755 -10.723 1.00 0.00 N ATOM 154 NH2 ARG A 12 26.627 -4.844 -10.647 1.00 0.00 N ATOM 0 H ARG A 12 20.603 -1.514 -5.795 1.00 0.00 H new ATOM 0 HA ARG A 12 22.634 -3.538 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.779 -3.373 -7.333 1.00 0.00 H new ATOM 0 HB3 ARG A 12 22.679 -1.870 -7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 12 24.494 -3.630 -6.163 1.00 0.00 H new ATOM 0 HG3 ARG A 12 23.687 -4.660 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 12 24.094 -2.337 -8.830 1.00 0.00 H new ATOM 0 HD3 ARG A 12 25.524 -2.359 -7.817 1.00 0.00 H new ATOM 0 HE ARG A 12 25.140 -5.079 -8.657 1.00 0.00 H new ATOM 0 HH11 ARG A 12 25.184 -2.024 -10.313 1.00 0.00 H new ATOM 0 HH12 ARG A 12 26.253 -2.585 -11.602 1.00 0.00 H new ATOM 0 HH21 ARG A 12 26.719 -5.745 -10.177 1.00 0.00 H new ATOM 0 HH22 ARG A 12 27.116 -4.675 -11.526 1.00 0.00 H new ATOM 168 N PHE A 13 24.203 -1.787 -4.050 1.00 0.00 N ATOM 169 CA PHE A 13 25.056 -0.700 -3.495 1.00 0.00 C ATOM 170 C PHE A 13 26.412 -0.683 -4.202 1.00 0.00 C ATOM 171 O PHE A 13 26.935 -1.710 -4.587 1.00 0.00 O ATOM 172 CB PHE A 13 25.221 -1.031 -2.012 1.00 0.00 C ATOM 173 CG PHE A 13 23.861 -1.177 -1.368 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.732 -0.613 -1.975 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.730 -1.874 -0.161 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.476 -0.744 -1.376 1.00 0.00 C ATOM 177 CE2 PHE A 13 22.472 -2.006 0.439 1.00 0.00 C ATOM 178 CZ PHE A 13 21.345 -1.440 -0.168 1.00 0.00 C ATOM 0 H PHE A 13 24.466 -2.732 -3.770 1.00 0.00 H new ATOM 0 HA PHE A 13 24.612 0.285 -3.637 1.00 0.00 H new ATOM 0 HB2 PHE A 13 25.790 -1.954 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 13 25.787 -0.243 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 13 22.832 -0.076 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 13 24.600 -2.310 0.308 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.606 -0.308 -1.845 1.00 0.00 H new ATOM 0 HE2 PHE A 13 22.371 -2.544 1.370 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.375 -1.540 0.295 1.00 0.00 H new ATOM 188 N SER A 14 26.981 0.475 -4.380 1.00 0.00 N ATOM 189 CA SER A 14 28.301 0.559 -5.068 1.00 0.00 C ATOM 190 C SER A 14 29.405 0.914 -4.067 1.00 0.00 C ATOM 191 O SER A 14 30.527 0.462 -4.182 1.00 0.00 O ATOM 192 CB SER A 14 28.138 1.672 -6.101 1.00 0.00 C ATOM 193 OG SER A 14 29.374 1.875 -6.772 1.00 0.00 O ATOM 0 H SER A 14 26.590 1.368 -4.079 1.00 0.00 H new ATOM 0 HA SER A 14 28.585 -0.388 -5.527 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.361 1.407 -6.818 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.821 2.593 -5.613 1.00 0.00 H new ATOM 0 HG SER A 14 29.272 2.588 -7.437 1.00 0.00 H new ATOM 199 N LEU A 15 29.099 1.722 -3.088 1.00 0.00 N ATOM 200 CA LEU A 15 30.138 2.102 -2.088 1.00 0.00 C ATOM 201 C LEU A 15 29.483 2.514 -0.768 1.00 0.00 C ATOM 202 O LEU A 15 28.279 2.645 -0.674 1.00 0.00 O ATOM 203 CB LEU A 15 30.875 3.285 -2.716 1.00 0.00 C ATOM 204 CG LEU A 15 32.113 3.621 -1.883 1.00 0.00 C ATOM 205 CD1 LEU A 15 32.947 2.357 -1.674 1.00 0.00 C ATOM 206 CD2 LEU A 15 32.952 4.668 -2.619 1.00 0.00 C ATOM 0 H LEU A 15 28.178 2.134 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 15 30.811 1.276 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.167 3.043 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.215 4.151 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 15 31.803 4.016 -0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 15 33.829 2.597 -1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.350 1.610 -1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 15 33.257 1.962 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.835 4.909 -2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.261 4.272 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.359 5.570 -2.769 1.00 0.00 H new ATOM 218 N ASP A 16 30.270 2.715 0.254 1.00 0.00 N ATOM 219 CA ASP A 16 29.699 3.113 1.573 1.00 0.00 C ATOM 220 C ASP A 16 28.754 4.305 1.404 1.00 0.00 C ATOM 221 O ASP A 16 27.602 4.253 1.787 1.00 0.00 O ATOM 222 CB ASP A 16 30.911 3.485 2.428 1.00 0.00 C ATOM 223 CG ASP A 16 30.464 4.339 3.617 1.00 0.00 C ATOM 224 OD1 ASP A 16 29.454 4.006 4.215 1.00 0.00 O ATOM 225 OD2 ASP A 16 31.140 5.312 3.909 1.00 0.00 O ATOM 0 H ASP A 16 31.285 2.621 0.233 1.00 0.00 H new ATOM 0 HA ASP A 16 29.111 2.318 2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 16 31.408 2.582 2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 16 31.637 4.033 1.827 1.00 0.00 H new ATOM 230 N PHE A 17 29.220 5.379 0.830 1.00 0.00 N ATOM 231 CA PHE A 17 28.324 6.553 0.643 1.00 0.00 C ATOM 232 C PHE A 17 26.977 6.085 0.092 1.00 0.00 C ATOM 233 O PHE A 17 25.939 6.324 0.676 1.00 0.00 O ATOM 234 CB PHE A 17 29.039 7.450 -0.362 1.00 0.00 C ATOM 235 CG PHE A 17 28.402 8.819 -0.362 1.00 0.00 C ATOM 236 CD1 PHE A 17 28.480 9.628 0.777 1.00 0.00 C ATOM 237 CD2 PHE A 17 27.732 9.278 -1.503 1.00 0.00 C ATOM 238 CE1 PHE A 17 27.889 10.897 0.776 1.00 0.00 C ATOM 239 CE2 PHE A 17 27.141 10.547 -1.504 1.00 0.00 C ATOM 240 CZ PHE A 17 27.219 11.357 -0.364 1.00 0.00 C ATOM 0 H PHE A 17 30.173 5.494 0.485 1.00 0.00 H new ATOM 0 HA PHE A 17 28.126 7.082 1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 17 30.096 7.529 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 17 28.984 7.012 -1.359 1.00 0.00 H new ATOM 0 HD1 PHE A 17 28.996 9.273 1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 17 27.671 8.653 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 17 27.950 11.521 1.655 1.00 0.00 H new ATOM 0 HE2 PHE A 17 26.625 10.902 -2.384 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.763 12.336 -0.364 1.00 0.00 H new ATOM 250 N ASN A 18 26.987 5.404 -1.021 1.00 0.00 N ATOM 251 CA ASN A 18 25.708 4.905 -1.596 1.00 0.00 C ATOM 252 C ASN A 18 25.169 3.771 -0.722 1.00 0.00 C ATOM 253 O ASN A 18 24.014 3.403 -0.800 1.00 0.00 O ATOM 254 CB ASN A 18 26.070 4.389 -2.989 1.00 0.00 C ATOM 255 CG ASN A 18 25.794 5.479 -4.026 1.00 0.00 C ATOM 256 OD1 ASN A 18 24.804 6.178 -3.940 1.00 0.00 O ATOM 257 ND2 ASN A 18 26.633 5.655 -5.010 1.00 0.00 N ATOM 0 H ASN A 18 27.824 5.172 -1.555 1.00 0.00 H new ATOM 0 HA ASN A 18 24.938 5.675 -1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 18 27.121 4.101 -3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.488 3.497 -3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 18 26.457 6.379 -5.707 1.00 0.00 H new ATOM 0 HD22 ASN A 18 27.464 5.068 -5.083 1.00 0.00 H new ATOM 264 N LEU A 19 26.006 3.219 0.116 1.00 0.00 N ATOM 265 CA LEU A 19 25.559 2.112 1.008 1.00 0.00 C ATOM 266 C LEU A 19 24.596 2.649 2.067 1.00 0.00 C ATOM 267 O LEU A 19 23.492 2.165 2.220 1.00 0.00 O ATOM 268 CB LEU A 19 26.835 1.599 1.673 1.00 0.00 C ATOM 269 CG LEU A 19 26.551 0.262 2.358 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.660 0.499 3.581 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.828 -0.666 1.382 1.00 0.00 C ATOM 0 H LEU A 19 26.984 3.489 0.221 1.00 0.00 H new ATOM 0 HA LEU A 19 25.036 1.328 0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.622 1.478 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.194 2.325 2.403 1.00 0.00 H new ATOM 0 HG LEU A 19 27.491 -0.194 2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.455 -0.452 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.169 1.165 4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.721 0.953 3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.625 -1.620 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.888 -0.209 1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.455 -0.832 0.506 1.00 0.00 H new ATOM 283 N LYS A 20 25.007 3.649 2.800 1.00 0.00 N ATOM 284 CA LYS A 20 24.113 4.215 3.848 1.00 0.00 C ATOM 285 C LYS A 20 23.078 5.136 3.204 1.00 0.00 C ATOM 286 O LYS A 20 21.949 5.222 3.644 1.00 0.00 O ATOM 287 CB LYS A 20 25.037 5.005 4.776 1.00 0.00 C ATOM 288 CG LYS A 20 24.199 5.893 5.699 1.00 0.00 C ATOM 289 CD LYS A 20 24.920 6.062 7.037 1.00 0.00 C ATOM 290 CE LYS A 20 26.046 7.088 6.885 1.00 0.00 C ATOM 291 NZ LYS A 20 27.294 6.279 6.804 1.00 0.00 N ATOM 0 H LYS A 20 25.920 4.096 2.718 1.00 0.00 H new ATOM 0 HA LYS A 20 23.564 3.444 4.389 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.647 4.322 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.722 5.617 4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.037 6.866 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.217 5.447 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.216 6.389 7.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.327 5.106 7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.910 7.694 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.073 7.773 7.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.120 6.906 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.308 5.584 7.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.327 5.782 5.891 1.00 0.00 H new ATOM 305 N THR A 21 23.450 5.815 2.155 1.00 0.00 N ATOM 306 CA THR A 21 22.487 6.715 1.477 1.00 0.00 C ATOM 307 C THR A 21 21.279 5.898 1.011 1.00 0.00 C ATOM 308 O THR A 21 20.225 6.432 0.727 1.00 0.00 O ATOM 309 CB THR A 21 23.273 7.286 0.291 1.00 0.00 C ATOM 310 OG1 THR A 21 23.973 8.450 0.709 1.00 0.00 O ATOM 311 CG2 THR A 21 22.321 7.648 -0.846 1.00 0.00 C ATOM 0 H THR A 21 24.381 5.783 1.740 1.00 0.00 H new ATOM 0 HA THR A 21 22.102 7.508 2.118 1.00 0.00 H new ATOM 0 HB THR A 21 23.980 6.536 -0.063 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.909 8.222 0.888 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.891 8.052 -1.683 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.785 6.756 -1.170 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.607 8.395 -0.499 1.00 0.00 H new ATOM 319 N HIS A 22 21.427 4.602 0.935 1.00 0.00 N ATOM 320 CA HIS A 22 20.289 3.749 0.493 1.00 0.00 C ATOM 321 C HIS A 22 19.653 3.040 1.688 1.00 0.00 C ATOM 322 O HIS A 22 18.541 3.333 2.073 1.00 0.00 O ATOM 323 CB HIS A 22 20.890 2.718 -0.458 1.00 0.00 C ATOM 324 CG HIS A 22 19.833 1.707 -0.792 1.00 0.00 C ATOM 325 ND1 HIS A 22 19.077 1.793 -1.947 1.00 0.00 N ATOM 326 CD2 HIS A 22 19.364 0.608 -0.115 1.00 0.00 C ATOM 327 CE1 HIS A 22 18.193 0.779 -1.929 1.00 0.00 C ATOM 328 NE2 HIS A 22 18.328 0.028 -0.838 1.00 0.00 N ATOM 0 H HIS A 22 22.286 4.099 1.160 1.00 0.00 H new ATOM 0 HA HIS A 22 19.511 4.344 0.015 1.00 0.00 H new ATOM 0 HB2 HIS A 22 21.250 3.204 -1.365 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.748 2.230 0.005 1.00 0.00 H new ATOM 0 HD1 HIS A 22 19.172 2.497 -2.679 1.00 0.00 H new ATOM 0 HD2 HIS A 22 19.741 0.250 0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.464 0.597 -2.704 1.00 0.00 H new ATOM 336 N VAL A 23 20.345 2.103 2.277 1.00 0.00 N ATOM 337 CA VAL A 23 19.759 1.377 3.442 1.00 0.00 C ATOM 338 C VAL A 23 19.065 2.360 4.393 1.00 0.00 C ATOM 339 O VAL A 23 18.183 1.991 5.143 1.00 0.00 O ATOM 340 CB VAL A 23 20.942 0.700 4.131 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.649 -0.225 3.138 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.922 1.766 4.624 1.00 0.00 C ATOM 0 H VAL A 23 21.283 1.810 2.006 1.00 0.00 H new ATOM 0 HA VAL A 23 19.003 0.654 3.135 1.00 0.00 H new ATOM 0 HB VAL A 23 20.584 0.116 4.979 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.493 -0.709 3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.950 -0.984 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.008 0.358 2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 23 22.767 1.284 5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.281 2.350 3.777 1.00 0.00 H new ATOM 0 HG23 VAL A 23 21.418 2.425 5.331 1.00 0.00 H new ATOM 352 N LYS A 24 19.455 3.607 4.370 1.00 0.00 N ATOM 353 CA LYS A 24 18.818 4.610 5.272 1.00 0.00 C ATOM 354 C LYS A 24 17.303 4.394 5.338 1.00 0.00 C ATOM 355 O LYS A 24 16.703 4.527 6.382 1.00 0.00 O ATOM 356 CB LYS A 24 19.141 5.967 4.646 1.00 0.00 C ATOM 357 CG LYS A 24 20.151 6.707 5.526 1.00 0.00 C ATOM 358 CD LYS A 24 19.904 8.214 5.429 1.00 0.00 C ATOM 359 CE LYS A 24 21.086 8.966 6.044 1.00 0.00 C ATOM 360 NZ LYS A 24 20.834 10.400 5.730 1.00 0.00 N ATOM 0 H LYS A 24 20.189 3.975 3.764 1.00 0.00 H new ATOM 0 HA LYS A 24 19.187 4.532 6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.547 5.830 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.231 6.558 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.057 6.378 6.561 1.00 0.00 H new ATOM 0 HG3 LYS A 24 21.167 6.473 5.208 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.776 8.506 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.982 8.476 5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.142 8.801 7.120 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.032 8.629 5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.603 10.981 6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.792 10.527 4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.930 10.694 6.152 1.00 0.00 H new ATOM 374 N ILE A 25 16.677 4.060 4.240 1.00 0.00 N ATOM 375 CA ILE A 25 15.199 3.836 4.275 1.00 0.00 C ATOM 376 C ILE A 25 14.890 2.618 5.140 1.00 0.00 C ATOM 377 O ILE A 25 14.215 2.711 6.146 1.00 0.00 O ATOM 378 CB ILE A 25 14.783 3.563 2.836 1.00 0.00 C ATOM 379 CG1 ILE A 25 15.483 4.542 1.895 1.00 0.00 C ATOM 380 CG2 ILE A 25 13.268 3.726 2.703 1.00 0.00 C ATOM 381 CD1 ILE A 25 16.326 3.754 0.897 1.00 0.00 C ATOM 0 H ILE A 25 17.118 3.933 3.329 1.00 0.00 H new ATOM 0 HA ILE A 25 14.668 4.693 4.690 1.00 0.00 H new ATOM 0 HB ILE A 25 15.068 2.545 2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.747 5.150 1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.114 5.225 2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.970 3.531 1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.767 3.021 3.366 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.986 4.743 2.975 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.830 4.445 0.221 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.069 3.165 1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.682 3.089 0.322 1.00 0.00 H new ATOM 393 N HIS A 26 15.394 1.476 4.764 1.00 0.00 N ATOM 394 CA HIS A 26 15.143 0.256 5.579 1.00 0.00 C ATOM 395 C HIS A 26 15.410 0.582 7.043 1.00 0.00 C ATOM 396 O HIS A 26 14.861 -0.024 7.941 1.00 0.00 O ATOM 397 CB HIS A 26 16.134 -0.790 5.063 1.00 0.00 C ATOM 398 CG HIS A 26 16.080 -0.831 3.560 1.00 0.00 C ATOM 399 ND1 HIS A 26 15.019 -0.294 2.845 1.00 0.00 N ATOM 400 CD2 HIS A 26 16.952 -1.326 2.623 1.00 0.00 C ATOM 401 CE1 HIS A 26 15.279 -0.475 1.538 1.00 0.00 C ATOM 402 NE2 HIS A 26 16.440 -1.100 1.349 1.00 0.00 N ATOM 0 H HIS A 26 15.966 1.335 3.931 1.00 0.00 H new ATOM 0 HA HIS A 26 14.118 -0.106 5.500 1.00 0.00 H new ATOM 0 HB2 HIS A 26 17.143 -0.546 5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.892 -1.770 5.473 1.00 0.00 H new ATOM 0 HD1 HIS A 26 14.193 0.156 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 26 17.890 -1.815 2.841 1.00 0.00 H new ATOM 0 HE1 HIS A 26 14.627 -0.153 0.740 1.00 0.00 H new ATOM 410 N THR A 27 16.242 1.556 7.284 1.00 0.00 N ATOM 411 CA THR A 27 16.541 1.949 8.683 1.00 0.00 C ATOM 412 C THR A 27 15.682 3.155 9.069 1.00 0.00 C ATOM 413 O THR A 27 15.486 3.445 10.232 1.00 0.00 O ATOM 414 CB THR A 27 18.026 2.317 8.686 1.00 0.00 C ATOM 415 OG1 THR A 27 18.393 2.806 7.404 1.00 0.00 O ATOM 416 CG2 THR A 27 18.860 1.080 9.021 1.00 0.00 C ATOM 0 H THR A 27 16.728 2.097 6.568 1.00 0.00 H new ATOM 0 HA THR A 27 16.325 1.156 9.399 1.00 0.00 H new ATOM 0 HB THR A 27 18.208 3.088 9.435 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.614 2.053 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.918 1.344 9.023 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.578 0.706 10.005 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.680 0.307 8.274 1.00 0.00 H new ATOM 424 N GLY A 28 15.168 3.863 8.096 1.00 0.00 N ATOM 425 CA GLY A 28 14.323 5.051 8.406 1.00 0.00 C ATOM 426 C GLY A 28 13.136 4.622 9.271 1.00 0.00 C ATOM 427 O GLY A 28 12.270 5.449 9.505 1.00 0.00 O ATOM 428 OXT GLY A 28 13.113 3.475 9.685 1.00 0.00 O ATOM 0 H GLY A 28 15.298 3.669 7.103 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.913 5.804 8.928 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.967 5.508 7.483 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 17.197 -1.562 -0.434 1.00 0.00 ZN