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 HD2 : 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 Set 1.1: A 14 SER OG : rot 120:sc= -0.807 USER MOD Set 1.2: A 18 ASN :FLIP amide:sc= -0.24 F(o=-3,f=-1) USER MOD Single : A 3 GLN : amide:sc= -0.294 K(o=-0.29,f=-2.9!) USER MOD Single : A 5 THR OG1 : rot -61:sc= -0.315! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 102:sc= 0.241 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -81:sc= -1.36! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 24.376 -5.669 -2.988 1.00 0.00 N ATOM 2 CA PHE A 2 23.628 -6.449 -1.961 1.00 0.00 C ATOM 3 C PHE A 2 22.111 -6.277 -2.151 1.00 0.00 C ATOM 4 O PHE A 2 21.538 -6.773 -3.101 1.00 0.00 O ATOM 5 CB PHE A 2 24.073 -5.870 -0.617 1.00 0.00 C ATOM 6 CG PHE A 2 25.535 -6.158 -0.384 1.00 0.00 C ATOM 7 CD1 PHE A 2 25.950 -7.445 -0.023 1.00 0.00 C ATOM 8 CD2 PHE A 2 26.475 -5.131 -0.514 1.00 0.00 C ATOM 9 CE1 PHE A 2 27.308 -7.702 0.204 1.00 0.00 C ATOM 10 CE2 PHE A 2 27.829 -5.389 -0.284 1.00 0.00 C ATOM 11 CZ PHE A 2 28.246 -6.673 0.074 1.00 0.00 C ATOM 0 HA PHE A 2 23.832 -7.517 -2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 2 23.900 -4.794 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 2 23.477 -6.301 0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 2 25.225 -8.238 0.080 1.00 0.00 H new ATOM 0 HD2 PHE A 2 26.154 -4.138 -0.792 1.00 0.00 H new ATOM 0 HE1 PHE A 2 27.631 -8.695 0.480 1.00 0.00 H new ATOM 0 HE2 PHE A 2 28.554 -4.595 -0.383 1.00 0.00 H new ATOM 0 HZ PHE A 2 29.293 -6.871 0.250 1.00 0.00 H new ATOM 21 N GLN A 3 21.456 -5.579 -1.255 1.00 0.00 N ATOM 22 CA GLN A 3 19.984 -5.378 -1.385 1.00 0.00 C ATOM 23 C GLN A 3 19.477 -4.509 -0.230 1.00 0.00 C ATOM 24 O GLN A 3 20.029 -4.525 0.852 1.00 0.00 O ATOM 25 CB GLN A 3 19.383 -6.782 -1.306 1.00 0.00 C ATOM 26 CG GLN A 3 17.859 -6.691 -1.406 1.00 0.00 C ATOM 27 CD GLN A 3 17.312 -7.962 -2.058 1.00 0.00 C ATOM 28 OE1 GLN A 3 18.026 -8.659 -2.752 1.00 0.00 O ATOM 29 NE2 GLN A 3 16.066 -8.297 -1.862 1.00 0.00 N ATOM 0 H GLN A 3 21.881 -5.140 -0.438 1.00 0.00 H new ATOM 0 HA GLN A 3 19.711 -4.874 -2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 3 19.775 -7.403 -2.112 1.00 0.00 H new ATOM 0 HB3 GLN A 3 19.669 -7.259 -0.369 1.00 0.00 H new ATOM 0 HG2 GLN A 3 17.426 -6.564 -0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 3 17.574 -5.818 -1.993 1.00 0.00 H new ATOM 0 HE21 GLN A 3 15.466 -7.712 -1.280 1.00 0.00 H new ATOM 0 HE22 GLN A 3 15.692 -9.143 -2.291 1.00 0.00 H new ATOM 38 N CYS A 4 18.426 -3.763 -0.435 1.00 0.00 N ATOM 39 CA CYS A 4 17.897 -2.920 0.675 1.00 0.00 C ATOM 40 C CYS A 4 16.768 -3.655 1.400 1.00 0.00 C ATOM 41 O CYS A 4 16.227 -4.625 0.907 1.00 0.00 O ATOM 42 CB CYS A 4 17.352 -1.659 0.010 1.00 0.00 C ATOM 43 SG CYS A 4 16.785 -0.513 1.292 1.00 0.00 S ATOM 0 H CYS A 4 17.914 -3.700 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 4 18.668 -2.691 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.125 -1.190 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.530 -1.912 -0.659 1.00 0.00 H new ATOM 48 N THR A 5 16.401 -3.194 2.563 1.00 0.00 N ATOM 49 CA THR A 5 15.298 -3.854 3.318 1.00 0.00 C ATOM 50 C THR A 5 14.792 -2.915 4.411 1.00 0.00 C ATOM 51 O THR A 5 14.508 -3.324 5.519 1.00 0.00 O ATOM 52 CB THR A 5 15.921 -5.111 3.928 1.00 0.00 C ATOM 53 OG1 THR A 5 16.927 -5.610 3.059 1.00 0.00 O ATOM 54 CG2 THR A 5 14.839 -6.175 4.123 1.00 0.00 C ATOM 0 H THR A 5 16.818 -2.386 3.025 1.00 0.00 H new ATOM 0 HA THR A 5 14.447 -4.100 2.684 1.00 0.00 H new ATOM 0 HB THR A 5 16.364 -4.865 4.893 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.525 -5.853 2.199 1.00 0.00 H new ATOM 0 HG21 THR A 5 15.283 -7.070 4.558 1.00 0.00 H new ATOM 0 HG22 THR A 5 14.068 -5.792 4.791 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.394 -6.422 3.159 1.00 0.00 H new ATOM 62 N PHE A 6 14.695 -1.652 4.106 1.00 0.00 N ATOM 63 CA PHE A 6 14.226 -0.671 5.120 1.00 0.00 C ATOM 64 C PHE A 6 13.092 0.195 4.571 1.00 0.00 C ATOM 65 O PHE A 6 13.029 0.487 3.393 1.00 0.00 O ATOM 66 CB PHE A 6 15.447 0.197 5.397 1.00 0.00 C ATOM 67 CG PHE A 6 15.053 1.351 6.288 1.00 0.00 C ATOM 68 CD1 PHE A 6 15.049 1.193 7.678 1.00 0.00 C ATOM 69 CD2 PHE A 6 14.691 2.581 5.722 1.00 0.00 C ATOM 70 CE1 PHE A 6 14.685 2.263 8.504 1.00 0.00 C ATOM 71 CE2 PHE A 6 14.327 3.651 6.549 1.00 0.00 C ATOM 72 CZ PHE A 6 14.324 3.492 7.940 1.00 0.00 C ATOM 0 H PHE A 6 14.922 -1.256 3.194 1.00 0.00 H new ATOM 0 HA PHE A 6 13.837 -1.165 6.011 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.227 -0.396 5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.860 0.571 4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.327 0.245 8.114 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.693 2.704 4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.683 2.140 9.577 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.048 4.599 6.114 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.043 4.317 8.578 1.00 0.00 H new HETATM 82 N NVA A 7 12.214 0.630 5.429 1.00 0.00 N HETATM 83 CA NVA A 7 11.095 1.507 4.984 1.00 0.00 C HETATM 84 CB NVA A 7 11.745 2.846 4.709 1.00 0.00 C HETATM 85 CG NVA A 7 10.656 3.826 4.282 1.00 0.00 C HETATM 86 CD NVA A 7 10.118 3.439 2.896 1.00 0.00 C HETATM 87 C NVA A 7 10.472 1.018 3.689 1.00 0.00 C HETATM 88 O NVA A 7 10.479 -0.156 3.378 1.00 0.00 O HETATM 0 HG3 NVA A 7 9.845 3.822 5.010 1.00 0.00 H new HETATM 0 HG2 NVA A 7 11.056 4.839 4.256 1.00 0.00 H new HETATM 0 HD3 NVA A 7 10.930 3.466 2.170 1.00 0.00 H new HETATM 0 HB3 NVA A 7 12.256 3.210 5.600 1.00 0.00 H new HETATM 0 HB2 NVA A 7 12.498 2.750 3.927 1.00 0.00 H new HETATM 0 HA NVA A 7 10.307 1.534 5.737 1.00 0.00 H new ATOM 96 N CYS A 8 9.947 1.935 2.913 1.00 0.00 N ATOM 97 CA CYS A 8 9.341 1.520 1.609 1.00 0.00 C ATOM 98 C CYS A 8 10.387 1.667 0.502 1.00 0.00 C ATOM 99 O CYS A 8 10.127 1.401 -0.655 1.00 0.00 O ATOM 100 CB CYS A 8 8.171 2.477 1.380 1.00 0.00 C ATOM 101 SG CYS A 8 8.527 4.005 2.256 1.00 0.00 S ATOM 0 HA CYS A 8 9.006 0.483 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.039 2.670 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.242 2.037 1.742 1.00 0.00 H new ATOM 105 N CYS A 9 11.578 2.080 0.857 1.00 0.00 N ATOM 106 CA CYS A 9 12.651 2.234 -0.160 1.00 0.00 C ATOM 107 C CYS A 9 13.020 0.860 -0.704 1.00 0.00 C ATOM 108 O CYS A 9 12.904 0.594 -1.884 1.00 0.00 O ATOM 109 CB CYS A 9 13.832 2.844 0.605 1.00 0.00 C ATOM 110 SG CYS A 9 15.357 2.636 -0.352 1.00 0.00 S ATOM 0 H CYS A 9 11.850 2.317 1.811 1.00 0.00 H new ATOM 0 HA CYS A 9 12.354 2.856 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.649 3.903 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.934 2.363 1.578 1.00 0.00 H new ATOM 115 N GLY A 10 13.456 -0.014 0.161 1.00 0.00 N ATOM 116 CA GLY A 10 13.835 -1.388 -0.283 1.00 0.00 C ATOM 117 C GLY A 10 14.537 -1.326 -1.645 1.00 0.00 C ATOM 118 O GLY A 10 14.224 -2.075 -2.549 1.00 0.00 O ATOM 0 H GLY A 10 13.567 0.163 1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 10 14.493 -1.848 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.946 -2.015 -0.351 1.00 0.00 H new ATOM 122 N LYS A 11 15.490 -0.444 -1.797 1.00 0.00 N ATOM 123 CA LYS A 11 16.214 -0.343 -3.098 1.00 0.00 C ATOM 124 C LYS A 11 17.123 -1.559 -3.295 1.00 0.00 C ATOM 125 O LYS A 11 17.099 -2.500 -2.528 1.00 0.00 O ATOM 126 CB LYS A 11 17.048 0.935 -2.986 1.00 0.00 C ATOM 127 CG LYS A 11 16.358 2.064 -3.754 1.00 0.00 C ATOM 128 CD LYS A 11 17.237 2.494 -4.930 1.00 0.00 C ATOM 129 CE LYS A 11 16.487 2.253 -6.243 1.00 0.00 C ATOM 130 NZ LYS A 11 16.634 3.523 -7.008 1.00 0.00 N ATOM 0 H LYS A 11 15.798 0.210 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 11 15.533 -0.315 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.167 1.213 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.047 0.766 -3.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.386 1.730 -4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.178 2.911 -3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.498 3.548 -4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.171 1.932 -4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.910 1.411 -6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.438 2.020 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.145 3.436 -7.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.216 4.306 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.643 3.715 -7.172 1.00 0.00 H new ATOM 144 N ARG A 12 17.923 -1.546 -4.322 1.00 0.00 N ATOM 145 CA ARG A 12 18.835 -2.701 -4.571 1.00 0.00 C ATOM 146 C ARG A 12 20.296 -2.261 -4.432 1.00 0.00 C ATOM 147 O ARG A 12 20.673 -1.189 -4.861 1.00 0.00 O ATOM 148 CB ARG A 12 18.540 -3.137 -6.006 1.00 0.00 C ATOM 149 CG ARG A 12 18.089 -4.600 -6.013 1.00 0.00 C ATOM 150 CD ARG A 12 17.654 -4.994 -7.426 1.00 0.00 C ATOM 151 NE ARG A 12 16.295 -4.405 -7.588 1.00 0.00 N ATOM 152 CZ ARG A 12 15.633 -4.586 -8.697 1.00 0.00 C ATOM 153 NH1 ARG A 12 15.885 -5.626 -9.445 1.00 0.00 N ATOM 154 NH2 ARG A 12 14.719 -3.728 -9.059 1.00 0.00 N ATOM 0 H ARG A 12 17.987 -0.788 -5.001 1.00 0.00 H new ATOM 0 HA ARG A 12 18.679 -3.512 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.764 -2.504 -6.437 1.00 0.00 H new ATOM 0 HB3 ARG A 12 19.430 -3.017 -6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.903 -5.244 -5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.264 -4.740 -5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.345 -4.606 -8.175 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.632 -6.077 -7.545 1.00 0.00 H new ATOM 0 HE ARG A 12 15.882 -3.860 -6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.599 -6.297 -9.162 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.367 -5.768 -10.312 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.522 -2.916 -8.475 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.201 -3.870 -9.926 1.00 0.00 H new ATOM 168 N PHE A 13 21.122 -3.081 -3.839 1.00 0.00 N ATOM 169 CA PHE A 13 22.554 -2.706 -3.679 1.00 0.00 C ATOM 170 C PHE A 13 23.424 -3.537 -4.624 1.00 0.00 C ATOM 171 O PHE A 13 23.167 -4.702 -4.857 1.00 0.00 O ATOM 172 CB PHE A 13 22.895 -3.012 -2.220 1.00 0.00 C ATOM 173 CG PHE A 13 21.944 -2.274 -1.305 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.243 -1.156 -1.773 1.00 0.00 C ATOM 175 CD2 PHE A 13 21.768 -2.706 0.016 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.369 -0.471 -0.924 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.892 -2.021 0.866 1.00 0.00 C ATOM 178 CZ PHE A 13 20.194 -0.903 0.397 1.00 0.00 C ATOM 0 H PHE A 13 20.866 -3.993 -3.460 1.00 0.00 H new ATOM 0 HA PHE A 13 22.733 -1.658 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 13 22.829 -4.085 -2.039 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.922 -2.716 -2.007 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.378 -0.822 -2.791 1.00 0.00 H new ATOM 0 HD2 PHE A 13 22.308 -3.568 0.379 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.829 0.391 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 13 20.755 -2.355 1.884 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.520 -0.373 1.054 1.00 0.00 H new ATOM 188 N SER A 14 24.450 -2.948 -5.171 1.00 0.00 N ATOM 189 CA SER A 14 25.337 -3.705 -6.102 1.00 0.00 C ATOM 190 C SER A 14 26.566 -4.225 -5.352 1.00 0.00 C ATOM 191 O SER A 14 26.885 -5.397 -5.398 1.00 0.00 O ATOM 192 CB SER A 14 25.748 -2.692 -7.169 1.00 0.00 C ATOM 193 OG SER A 14 26.747 -1.832 -6.639 1.00 0.00 O ATOM 0 H SER A 14 24.714 -1.975 -5.015 1.00 0.00 H new ATOM 0 HA SER A 14 24.839 -4.572 -6.536 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.127 -3.209 -8.051 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.883 -2.111 -7.488 1.00 0.00 H new ATOM 0 HG SER A 14 27.564 -1.909 -7.175 1.00 0.00 H new ATOM 199 N LEU A 15 27.257 -3.361 -4.660 1.00 0.00 N ATOM 200 CA LEU A 15 28.464 -3.803 -3.904 1.00 0.00 C ATOM 201 C LEU A 15 28.581 -3.016 -2.597 1.00 0.00 C ATOM 202 O LEU A 15 27.777 -2.153 -2.308 1.00 0.00 O ATOM 203 CB LEU A 15 29.645 -3.494 -4.826 1.00 0.00 C ATOM 204 CG LEU A 15 30.741 -4.542 -4.623 1.00 0.00 C ATOM 205 CD1 LEU A 15 30.161 -5.939 -4.849 1.00 0.00 C ATOM 206 CD2 LEU A 15 31.873 -4.293 -5.623 1.00 0.00 C ATOM 0 H LEU A 15 27.038 -2.368 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 15 28.423 -4.859 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.317 -3.492 -5.866 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.035 -2.499 -4.613 1.00 0.00 H new ATOM 0 HG LEU A 15 31.129 -4.470 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.942 -6.685 -4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.353 -6.117 -4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.773 -6.012 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.655 -5.039 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.484 -4.365 -6.639 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.287 -3.298 -5.463 1.00 0.00 H new ATOM 218 N ASP A 16 29.572 -3.312 -1.804 1.00 0.00 N ATOM 219 CA ASP A 16 29.737 -2.586 -0.513 1.00 0.00 C ATOM 220 C ASP A 16 29.715 -1.073 -0.748 1.00 0.00 C ATOM 221 O ASP A 16 28.957 -0.353 -0.132 1.00 0.00 O ATOM 222 CB ASP A 16 31.094 -3.041 0.022 1.00 0.00 C ATOM 223 CG ASP A 16 31.582 -2.064 1.094 1.00 0.00 C ATOM 224 OD1 ASP A 16 30.744 -1.440 1.725 1.00 0.00 O ATOM 225 OD2 ASP A 16 32.785 -1.956 1.265 1.00 0.00 O ATOM 0 H ASP A 16 30.276 -4.026 -1.994 1.00 0.00 H new ATOM 0 HA ASP A 16 28.934 -2.800 0.192 1.00 0.00 H new ATOM 0 HB2 ASP A 16 31.012 -4.044 0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 16 31.817 -3.093 -0.792 1.00 0.00 H new ATOM 230 N PHE A 17 30.531 -0.580 -1.637 1.00 0.00 N ATOM 231 CA PHE A 17 30.527 0.886 -1.895 1.00 0.00 C ATOM 232 C PHE A 17 29.086 1.369 -2.053 1.00 0.00 C ATOM 233 O PHE A 17 28.624 2.224 -1.324 1.00 0.00 O ATOM 234 CB PHE A 17 31.305 1.071 -3.195 1.00 0.00 C ATOM 235 CG PHE A 17 31.902 2.458 -3.232 1.00 0.00 C ATOM 236 CD1 PHE A 17 32.554 2.970 -2.104 1.00 0.00 C ATOM 237 CD2 PHE A 17 31.802 3.231 -4.395 1.00 0.00 C ATOM 238 CE1 PHE A 17 33.106 4.256 -2.139 1.00 0.00 C ATOM 239 CE2 PHE A 17 32.355 4.517 -4.429 1.00 0.00 C ATOM 240 CZ PHE A 17 33.007 5.029 -3.301 1.00 0.00 C ATOM 0 H PHE A 17 31.194 -1.122 -2.191 1.00 0.00 H new ATOM 0 HA PHE A 17 30.975 1.456 -1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 17 32.094 0.322 -3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 17 30.645 0.925 -4.050 1.00 0.00 H new ATOM 0 HD1 PHE A 17 32.631 2.373 -1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 17 31.299 2.836 -5.265 1.00 0.00 H new ATOM 0 HE1 PHE A 17 33.608 4.652 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 17 32.278 5.114 -5.326 1.00 0.00 H new ATOM 0 HZ PHE A 17 33.434 6.021 -3.328 1.00 0.00 H new ATOM 250 N ASN A 18 28.366 0.815 -2.989 1.00 0.00 N ATOM 251 CA ASN A 18 26.948 1.230 -3.177 1.00 0.00 C ATOM 252 C ASN A 18 26.116 0.738 -1.992 1.00 0.00 C ATOM 253 O ASN A 18 25.024 1.210 -1.744 1.00 0.00 O ATOM 254 CB ASN A 18 26.501 0.551 -4.471 1.00 0.00 C ATOM 255 CG ASN A 18 27.499 0.869 -5.586 1.00 0.00 C ATOM 256 OD1 ASN A 18 28.482 0.044 -5.820 1.00 0.00 O flip ATOM 257 ND2 ASN A 18 27.383 1.879 -6.251 1.00 0.00 N flip ATOM 0 H ASN A 18 28.697 0.094 -3.630 1.00 0.00 H new ATOM 0 HA ASN A 18 26.828 2.312 -3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.435 -0.527 -4.324 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.506 0.896 -4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 18 26.615 2.524 -6.068 1.00 0.00 H new ATOM 0 HD22 ASN A 18 28.054 2.082 -6.992 1.00 0.00 H new ATOM 264 N LEU A 19 26.633 -0.208 -1.254 1.00 0.00 N ATOM 265 CA LEU A 19 25.885 -0.736 -0.078 1.00 0.00 C ATOM 266 C LEU A 19 25.800 0.335 1.008 1.00 0.00 C ATOM 267 O LEU A 19 24.732 0.682 1.472 1.00 0.00 O ATOM 268 CB LEU A 19 26.709 -1.922 0.418 1.00 0.00 C ATOM 269 CG LEU A 19 25.893 -2.717 1.437 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.762 -1.901 2.727 1.00 0.00 C ATOM 271 CD2 LEU A 19 24.498 -2.988 0.871 1.00 0.00 C ATOM 0 H LEU A 19 27.543 -0.638 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 19 24.865 -1.024 -0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.987 -2.561 -0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.635 -1.571 0.872 1.00 0.00 H new ATOM 0 HG LEU A 19 26.393 -3.662 1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.180 -2.465 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.754 -1.698 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.259 -0.959 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 19 23.915 -3.555 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.999 -2.041 0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.585 -3.561 -0.052 1.00 0.00 H new ATOM 283 N LYS A 20 26.922 0.864 1.418 1.00 0.00 N ATOM 284 CA LYS A 20 26.903 1.913 2.475 1.00 0.00 C ATOM 285 C LYS A 20 26.519 3.258 1.860 1.00 0.00 C ATOM 286 O LYS A 20 25.844 4.061 2.472 1.00 0.00 O ATOM 287 CB LYS A 20 28.330 1.956 3.021 1.00 0.00 C ATOM 288 CG LYS A 20 28.498 0.883 4.099 1.00 0.00 C ATOM 289 CD LYS A 20 27.867 1.369 5.406 1.00 0.00 C ATOM 290 CE LYS A 20 28.769 0.985 6.581 1.00 0.00 C ATOM 291 NZ LYS A 20 28.329 1.860 7.703 1.00 0.00 N ATOM 0 H LYS A 20 27.847 0.615 1.067 1.00 0.00 H new ATOM 0 HA LYS A 20 26.179 1.700 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.044 1.791 2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.542 2.941 3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.027 -0.046 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.556 0.668 4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.730 2.450 5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.879 0.926 5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.659 -0.069 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.820 1.147 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.901 1.656 8.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.451 2.857 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.327 1.678 7.912 1.00 0.00 H new ATOM 305 N THR A 21 26.933 3.504 0.649 1.00 0.00 N ATOM 306 CA THR A 21 26.581 4.785 -0.008 1.00 0.00 C ATOM 307 C THR A 21 25.057 4.925 -0.053 1.00 0.00 C ATOM 308 O THR A 21 24.525 6.005 -0.219 1.00 0.00 O ATOM 309 CB THR A 21 27.176 4.665 -1.414 1.00 0.00 C ATOM 310 OG1 THR A 21 28.533 5.084 -1.387 1.00 0.00 O ATOM 311 CG2 THR A 21 26.394 5.538 -2.391 1.00 0.00 C ATOM 0 H THR A 21 27.501 2.870 0.088 1.00 0.00 H new ATOM 0 HA THR A 21 26.962 5.664 0.512 1.00 0.00 H new ATOM 0 HB THR A 21 27.116 3.627 -1.740 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.118 4.298 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.826 5.445 -3.388 1.00 0.00 H new ATOM 0 HG22 THR A 21 25.353 5.215 -2.415 1.00 0.00 H new ATOM 0 HG23 THR A 21 26.444 6.578 -2.070 1.00 0.00 H new ATOM 319 N HIS A 22 24.352 3.836 0.097 1.00 0.00 N ATOM 320 CA HIS A 22 22.865 3.903 0.066 1.00 0.00 C ATOM 321 C HIS A 22 22.294 3.842 1.481 1.00 0.00 C ATOM 322 O HIS A 22 21.764 4.809 1.987 1.00 0.00 O ATOM 323 CB HIS A 22 22.412 2.681 -0.727 1.00 0.00 C ATOM 324 CG HIS A 22 20.920 2.575 -0.628 1.00 0.00 C ATOM 325 ND1 HIS A 22 20.085 3.116 -1.586 1.00 0.00 N ATOM 326 CD2 HIS A 22 20.097 2.031 0.327 1.00 0.00 C ATOM 327 CE1 HIS A 22 18.817 2.897 -1.190 1.00 0.00 C ATOM 328 NE2 HIS A 22 18.771 2.239 -0.034 1.00 0.00 N ATOM 0 H HIS A 22 24.742 2.904 0.239 1.00 0.00 H new ATOM 0 HA HIS A 22 22.520 4.834 -0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.717 2.772 -1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.883 1.779 -0.335 1.00 0.00 H new ATOM 0 HD1 HIS A 22 20.376 3.594 -2.438 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.428 1.521 1.219 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.945 3.216 -1.742 1.00 0.00 H new ATOM 336 N VAL A 23 22.389 2.710 2.127 1.00 0.00 N ATOM 337 CA VAL A 23 21.835 2.600 3.509 1.00 0.00 C ATOM 338 C VAL A 23 22.178 3.852 4.326 1.00 0.00 C ATOM 339 O VAL A 23 21.494 4.194 5.270 1.00 0.00 O ATOM 340 CB VAL A 23 22.498 1.363 4.110 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.194 0.146 3.234 1.00 0.00 C ATOM 342 CG2 VAL A 23 24.011 1.578 4.177 1.00 0.00 C ATOM 0 H VAL A 23 22.823 1.862 1.761 1.00 0.00 H new ATOM 0 HA VAL A 23 20.748 2.516 3.508 1.00 0.00 H new ATOM 0 HB VAL A 23 22.110 1.194 5.115 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.667 -0.738 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 23 21.116 -0.007 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.582 0.315 2.230 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.485 0.695 4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 23 24.399 1.747 3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 23 24.228 2.446 4.800 1.00 0.00 H new ATOM 352 N LYS A 24 23.231 4.539 3.971 1.00 0.00 N ATOM 353 CA LYS A 24 23.615 5.767 4.728 1.00 0.00 C ATOM 354 C LYS A 24 22.377 6.603 5.068 1.00 0.00 C ATOM 355 O LYS A 24 22.371 7.342 6.029 1.00 0.00 O ATOM 356 CB LYS A 24 24.542 6.539 3.789 1.00 0.00 C ATOM 357 CG LYS A 24 25.699 7.138 4.592 1.00 0.00 C ATOM 358 CD LYS A 24 26.147 8.449 3.943 1.00 0.00 C ATOM 359 CE LYS A 24 26.901 9.296 4.971 1.00 0.00 C ATOM 360 NZ LYS A 24 28.184 9.655 4.306 1.00 0.00 N ATOM 0 H LYS A 24 23.842 4.303 3.189 1.00 0.00 H new ATOM 0 HA LYS A 24 24.098 5.527 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.928 5.875 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.988 7.330 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 24 25.387 7.317 5.621 1.00 0.00 H new ATOM 0 HG3 LYS A 24 26.532 6.435 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 24 26.788 8.242 3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 25.282 8.996 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 24 26.334 10.187 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 24 27.076 8.738 5.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 28.757 10.237 4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 28.705 8.788 4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 27.986 10.191 3.437 1.00 0.00 H new ATOM 374 N ILE A 25 21.327 6.493 4.299 1.00 0.00 N ATOM 375 CA ILE A 25 20.100 7.286 4.611 1.00 0.00 C ATOM 376 C ILE A 25 19.350 6.622 5.761 1.00 0.00 C ATOM 377 O ILE A 25 19.147 7.208 6.806 1.00 0.00 O ATOM 378 CB ILE A 25 19.246 7.250 3.351 1.00 0.00 C ATOM 379 CG1 ILE A 25 20.115 7.521 2.123 1.00 0.00 C ATOM 380 CG2 ILE A 25 18.157 8.318 3.449 1.00 0.00 C ATOM 381 CD1 ILE A 25 19.944 6.373 1.131 1.00 0.00 C ATOM 0 H ILE A 25 21.264 5.895 3.475 1.00 0.00 H new ATOM 0 HA ILE A 25 20.339 8.309 4.903 1.00 0.00 H new ATOM 0 HB ILE A 25 18.790 6.265 3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 19.828 8.465 1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 25 21.161 7.614 2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 25 17.543 8.295 2.549 1.00 0.00 H new ATOM 0 HG22 ILE A 25 17.531 8.121 4.320 1.00 0.00 H new ATOM 0 HG23 ILE A 25 18.619 9.300 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 25 20.560 6.558 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 25 20.251 5.438 1.600 1.00 0.00 H new ATOM 0 HD13 ILE A 25 18.898 6.303 0.833 1.00 0.00 H new ATOM 393 N HIS A 26 18.957 5.392 5.583 1.00 0.00 N ATOM 394 CA HIS A 26 18.243 4.684 6.679 1.00 0.00 C ATOM 395 C HIS A 26 19.073 4.809 7.951 1.00 0.00 C ATOM 396 O HIS A 26 18.571 4.723 9.054 1.00 0.00 O ATOM 397 CB HIS A 26 18.148 3.224 6.229 1.00 0.00 C ATOM 398 CG HIS A 26 17.686 3.170 4.799 1.00 0.00 C ATOM 399 ND1 HIS A 26 16.978 4.208 4.210 1.00 0.00 N ATOM 400 CD2 HIS A 26 17.831 2.215 3.823 1.00 0.00 C ATOM 401 CE1 HIS A 26 16.727 3.856 2.936 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.220 2.653 2.651 1.00 0.00 N ATOM 0 H HIS A 26 19.099 4.850 4.731 1.00 0.00 H new ATOM 0 HA HIS A 26 17.252 5.091 6.881 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.119 2.738 6.328 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.453 2.680 6.868 1.00 0.00 H new ATOM 0 HD1 HIS A 26 16.699 5.079 4.661 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.340 1.270 3.945 1.00 0.00 H new ATOM 0 HE1 HIS A 26 16.191 4.474 2.231 1.00 0.00 H new ATOM 410 N THR A 27 20.348 5.032 7.793 1.00 0.00 N ATOM 411 CA THR A 27 21.233 5.190 8.974 1.00 0.00 C ATOM 412 C THR A 27 21.540 6.674 9.183 1.00 0.00 C ATOM 413 O THR A 27 21.976 7.086 10.239 1.00 0.00 O ATOM 414 CB THR A 27 22.506 4.416 8.627 1.00 0.00 C ATOM 415 OG1 THR A 27 23.062 4.937 7.427 1.00 0.00 O ATOM 416 CG2 THR A 27 22.170 2.936 8.436 1.00 0.00 C ATOM 0 H THR A 27 20.815 5.112 6.890 1.00 0.00 H new ATOM 0 HA THR A 27 20.780 4.819 9.893 1.00 0.00 H new ATOM 0 HB THR A 27 23.227 4.520 9.437 1.00 0.00 H new ATOM 0 HG1 THR A 27 22.592 4.555 6.656 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.078 2.386 8.189 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.744 2.538 9.357 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.449 2.828 7.626 1.00 0.00 H new ATOM 424 N GLY A 28 21.313 7.482 8.179 1.00 0.00 N ATOM 425 CA GLY A 28 21.592 8.939 8.320 1.00 0.00 C ATOM 426 C GLY A 28 23.017 9.237 7.851 1.00 0.00 C ATOM 427 O GLY A 28 23.187 10.184 7.102 1.00 0.00 O ATOM 428 OXT GLY A 28 23.914 8.512 8.249 1.00 0.00 O ATOM 0 H GLY A 28 20.948 7.195 7.271 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.877 9.515 7.732 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.469 9.244 9.359 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 17.079 1.735 0.888 1.00 0.00 ZN