USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 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 Set 1.1: A 14 SER OG : rot 180:sc= -0.0265 USER MOD Set 1.2: A 18 ASN : amide:sc= -0.0638 X(o=-0.09,f=-0.53) USER MOD Single : A 3 GLN : amide:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 5 THR OG1 : rot -35:sc= 1.12 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 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 27.783 1.027 4.954 1.00 0.00 N ATOM 2 CA PHE A 2 28.518 0.482 3.776 1.00 0.00 C ATOM 3 C PHE A 2 28.613 1.542 2.666 1.00 0.00 C ATOM 4 O PHE A 2 29.299 2.536 2.803 1.00 0.00 O ATOM 5 CB PHE A 2 27.688 -0.714 3.306 1.00 0.00 C ATOM 6 CG PHE A 2 27.853 -1.876 4.253 1.00 0.00 C ATOM 7 CD1 PHE A 2 29.088 -2.524 4.371 1.00 0.00 C ATOM 8 CD2 PHE A 2 26.759 -2.319 4.999 1.00 0.00 C ATOM 9 CE1 PHE A 2 29.225 -3.613 5.241 1.00 0.00 C ATOM 10 CE2 PHE A 2 26.895 -3.408 5.865 1.00 0.00 C ATOM 11 CZ PHE A 2 28.127 -4.055 5.986 1.00 0.00 C ATOM 0 HA PHE A 2 29.539 0.196 4.027 1.00 0.00 H new ATOM 0 HB2 PHE A 2 26.637 -0.433 3.245 1.00 0.00 H new ATOM 0 HB3 PHE A 2 27.998 -1.008 2.303 1.00 0.00 H new ATOM 0 HD1 PHE A 2 29.934 -2.185 3.792 1.00 0.00 H new ATOM 0 HD2 PHE A 2 25.806 -1.819 4.907 1.00 0.00 H new ATOM 0 HE1 PHE A 2 30.178 -4.111 5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 2 26.047 -3.749 6.441 1.00 0.00 H new ATOM 0 HZ PHE A 2 28.232 -4.897 6.655 1.00 0.00 H new ATOM 21 N GLN A 3 27.927 1.338 1.567 1.00 0.00 N ATOM 22 CA GLN A 3 27.974 2.328 0.452 1.00 0.00 C ATOM 23 C GLN A 3 27.054 1.866 -0.683 1.00 0.00 C ATOM 24 O GLN A 3 26.859 0.684 -0.885 1.00 0.00 O ATOM 25 CB GLN A 3 29.433 2.342 -0.008 1.00 0.00 C ATOM 26 CG GLN A 3 29.554 3.156 -1.298 1.00 0.00 C ATOM 27 CD GLN A 3 31.007 3.140 -1.778 1.00 0.00 C ATOM 28 OE1 GLN A 3 31.274 2.875 -2.933 1.00 0.00 O ATOM 29 NE2 GLN A 3 31.964 3.415 -0.934 1.00 0.00 N ATOM 0 H GLN A 3 27.335 0.525 1.396 1.00 0.00 H new ATOM 0 HA GLN A 3 27.640 3.320 0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 3 30.066 2.774 0.768 1.00 0.00 H new ATOM 0 HB3 GLN A 3 29.783 1.323 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.902 2.740 -2.066 1.00 0.00 H new ATOM 0 HG3 GLN A 3 29.228 4.182 -1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 3 31.740 3.638 0.036 1.00 0.00 H new ATOM 0 HE22 GLN A 3 32.936 3.407 -1.244 1.00 0.00 H new ATOM 38 N CYS A 4 26.495 2.775 -1.432 1.00 0.00 N ATOM 39 CA CYS A 4 25.603 2.356 -2.552 1.00 0.00 C ATOM 40 C CYS A 4 26.388 2.300 -3.864 1.00 0.00 C ATOM 41 O CYS A 4 27.468 2.843 -3.979 1.00 0.00 O ATOM 42 CB CYS A 4 24.518 3.427 -2.638 1.00 0.00 C ATOM 43 SG CYS A 4 23.363 2.994 -3.962 1.00 0.00 S ATOM 0 H CYS A 4 26.615 3.782 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 4 25.183 1.365 -2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 4 23.989 3.504 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.966 4.401 -2.833 1.00 0.00 H new ATOM 48 N THR A 5 25.843 1.654 -4.856 1.00 0.00 N ATOM 49 CA THR A 5 26.540 1.565 -6.169 1.00 0.00 C ATOM 50 C THR A 5 25.541 1.149 -7.246 1.00 0.00 C ATOM 51 O THR A 5 25.858 0.416 -8.161 1.00 0.00 O ATOM 52 CB THR A 5 27.618 0.497 -5.983 1.00 0.00 C ATOM 53 OG1 THR A 5 28.173 0.162 -7.247 1.00 0.00 O ATOM 54 CG2 THR A 5 27.000 -0.749 -5.347 1.00 0.00 C ATOM 0 H THR A 5 24.940 1.181 -4.814 1.00 0.00 H new ATOM 0 HA THR A 5 26.975 2.515 -6.480 1.00 0.00 H new ATOM 0 HB THR A 5 28.403 0.882 -5.332 1.00 0.00 H new ATOM 0 HG1 THR A 5 27.472 0.196 -7.931 1.00 0.00 H new ATOM 0 HG21 THR A 5 27.769 -1.510 -5.215 1.00 0.00 H new ATOM 0 HG22 THR A 5 26.575 -0.490 -4.377 1.00 0.00 H new ATOM 0 HG23 THR A 5 26.214 -1.137 -5.995 1.00 0.00 H new ATOM 62 N PHE A 6 24.331 1.609 -7.126 1.00 0.00 N ATOM 63 CA PHE A 6 23.285 1.247 -8.119 1.00 0.00 C ATOM 64 C PHE A 6 22.610 2.499 -8.678 1.00 0.00 C ATOM 65 O PHE A 6 22.384 3.463 -7.974 1.00 0.00 O ATOM 66 CB PHE A 6 22.275 0.432 -7.322 1.00 0.00 C ATOM 67 CG PHE A 6 21.048 0.187 -8.168 1.00 0.00 C ATOM 68 CD1 PHE A 6 20.033 1.152 -8.224 1.00 0.00 C ATOM 69 CD2 PHE A 6 20.924 -1.002 -8.896 1.00 0.00 C ATOM 70 CE1 PHE A 6 18.896 0.926 -9.008 1.00 0.00 C ATOM 71 CE2 PHE A 6 19.786 -1.227 -9.680 1.00 0.00 C ATOM 72 CZ PHE A 6 18.772 -0.263 -9.736 1.00 0.00 C ATOM 0 H PHE A 6 24.018 2.226 -6.376 1.00 0.00 H new ATOM 0 HA PHE A 6 23.698 0.704 -8.969 1.00 0.00 H new ATOM 0 HB2 PHE A 6 22.716 -0.517 -7.018 1.00 0.00 H new ATOM 0 HB3 PHE A 6 22.001 0.963 -6.410 1.00 0.00 H new ATOM 0 HD1 PHE A 6 20.128 2.070 -7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 6 21.706 -1.746 -8.853 1.00 0.00 H new ATOM 0 HE1 PHE A 6 18.114 1.669 -9.051 1.00 0.00 H new ATOM 0 HE2 PHE A 6 19.690 -2.144 -10.242 1.00 0.00 H new ATOM 0 HZ PHE A 6 17.894 -0.437 -10.341 1.00 0.00 H new HETATM 82 N NVA A 7 22.264 2.482 -9.934 1.00 0.00 N HETATM 83 CA NVA A 7 21.575 3.661 -10.529 1.00 0.00 C HETATM 84 CB NVA A 7 20.225 3.711 -9.816 1.00 0.00 C HETATM 85 CG NVA A 7 19.481 5.031 -10.120 1.00 0.00 C HETATM 86 CD NVA A 7 20.322 5.970 -11.005 1.00 0.00 C HETATM 87 C NVA A 7 22.330 4.948 -10.229 1.00 0.00 C HETATM 88 O NVA A 7 23.499 4.943 -9.897 1.00 0.00 O HETATM 0 HG3 NVA A 7 18.537 4.810 -10.619 1.00 0.00 H new HETATM 0 HG2 NVA A 7 19.237 5.535 -9.185 1.00 0.00 H new HETATM 0 HD2 NVA A 7 20.544 5.476 -11.951 1.00 0.00 H new HETATM 0 HB3 NVA A 7 19.613 2.865 -10.130 1.00 0.00 H new HETATM 0 HB2 NVA A 7 20.375 3.614 -8.741 1.00 0.00 H new HETATM 0 HA NVA A 7 21.499 3.572 -11.613 1.00 0.00 H new ATOM 96 N CYS A 8 21.646 6.056 -10.315 1.00 0.00 N ATOM 97 CA CYS A 8 22.293 7.358 -10.004 1.00 0.00 C ATOM 98 C CYS A 8 22.172 7.618 -8.502 1.00 0.00 C ATOM 99 O CYS A 8 22.786 8.516 -7.961 1.00 0.00 O ATOM 100 CB CYS A 8 21.510 8.402 -10.801 1.00 0.00 C ATOM 101 SG CYS A 8 20.280 7.575 -11.839 1.00 0.00 S ATOM 0 HA CYS A 8 23.351 7.382 -10.264 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.019 9.099 -10.122 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.190 8.986 -11.421 1.00 0.00 H new ATOM 105 N CYS A 9 21.386 6.820 -7.824 1.00 0.00 N ATOM 106 CA CYS A 9 21.224 6.996 -6.357 1.00 0.00 C ATOM 107 C CYS A 9 22.597 6.980 -5.695 1.00 0.00 C ATOM 108 O CYS A 9 23.008 7.936 -5.069 1.00 0.00 O ATOM 109 CB CYS A 9 20.396 5.784 -5.908 1.00 0.00 C ATOM 110 SG CYS A 9 20.543 5.567 -4.114 1.00 0.00 S ATOM 0 H CYS A 9 20.850 6.053 -8.229 1.00 0.00 H new ATOM 0 HA CYS A 9 20.742 7.937 -6.091 1.00 0.00 H new ATOM 0 HB2 CYS A 9 19.350 5.925 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 9 20.741 4.886 -6.421 1.00 0.00 H new ATOM 115 N GLY A 10 23.304 5.893 -5.841 1.00 0.00 N ATOM 116 CA GLY A 10 24.663 5.791 -5.229 1.00 0.00 C ATOM 117 C GLY A 10 24.664 6.458 -3.848 1.00 0.00 C ATOM 118 O GLY A 10 25.522 7.260 -3.537 1.00 0.00 O ATOM 0 H GLY A 10 23.000 5.068 -6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.953 4.744 -5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.399 6.270 -5.875 1.00 0.00 H new ATOM 122 N LYS A 11 23.708 6.132 -3.019 1.00 0.00 N ATOM 123 CA LYS A 11 23.654 6.748 -1.659 1.00 0.00 C ATOM 124 C LYS A 11 24.761 6.179 -0.768 1.00 0.00 C ATOM 125 O LYS A 11 25.618 5.442 -1.210 1.00 0.00 O ATOM 126 CB LYS A 11 22.279 6.367 -1.111 1.00 0.00 C ATOM 127 CG LYS A 11 21.341 7.573 -1.202 1.00 0.00 C ATOM 128 CD LYS A 11 20.778 7.888 0.185 1.00 0.00 C ATOM 129 CE LYS A 11 21.826 8.645 1.003 1.00 0.00 C ATOM 130 NZ LYS A 11 21.873 7.941 2.314 1.00 0.00 N ATOM 0 H LYS A 11 22.963 5.467 -3.224 1.00 0.00 H new ATOM 0 HA LYS A 11 23.801 7.828 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 11 21.869 5.531 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.367 6.038 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.879 8.437 -1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.528 7.363 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.871 8.486 0.094 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.501 6.965 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.798 8.628 0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.549 9.692 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.571 8.403 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.935 7.979 2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.146 6.948 2.165 1.00 0.00 H new ATOM 144 N ARG A 12 24.747 6.521 0.488 1.00 0.00 N ATOM 145 CA ARG A 12 25.796 6.004 1.414 1.00 0.00 C ATOM 146 C ARG A 12 25.162 5.107 2.481 1.00 0.00 C ATOM 147 O ARG A 12 24.168 5.456 3.087 1.00 0.00 O ATOM 148 CB ARG A 12 26.408 7.250 2.054 1.00 0.00 C ATOM 149 CG ARG A 12 27.931 7.115 2.083 1.00 0.00 C ATOM 150 CD ARG A 12 28.569 8.501 1.963 1.00 0.00 C ATOM 151 NE ARG A 12 29.513 8.590 3.110 1.00 0.00 N ATOM 152 CZ ARG A 12 29.066 8.870 4.304 1.00 0.00 C ATOM 153 NH1 ARG A 12 28.128 9.765 4.456 1.00 0.00 N ATOM 154 NH2 ARG A 12 29.556 8.255 5.345 1.00 0.00 N ATOM 0 H ARG A 12 24.055 7.136 0.916 1.00 0.00 H new ATOM 0 HA ARG A 12 26.544 5.403 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 12 26.122 8.138 1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 12 26.025 7.377 3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 12 28.247 6.637 3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 12 28.266 6.477 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 12 29.091 8.615 1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 12 27.816 9.288 2.009 1.00 0.00 H new ATOM 0 HE ARG A 12 30.510 8.432 2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 12 27.745 10.245 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 12 27.778 9.984 5.389 1.00 0.00 H new ATOM 0 HH21 ARG A 12 30.289 7.555 5.226 1.00 0.00 H new ATOM 0 HH22 ARG A 12 29.207 8.474 6.278 1.00 0.00 H new ATOM 168 N PHE A 13 25.728 3.955 2.720 1.00 0.00 N ATOM 169 CA PHE A 13 25.155 3.045 3.749 1.00 0.00 C ATOM 170 C PHE A 13 25.943 3.166 5.054 1.00 0.00 C ATOM 171 O PHE A 13 26.985 3.790 5.106 1.00 0.00 O ATOM 172 CB PHE A 13 25.288 1.640 3.162 1.00 0.00 C ATOM 173 CG PHE A 13 24.620 1.586 1.807 1.00 0.00 C ATOM 174 CD1 PHE A 13 23.668 2.550 1.452 1.00 0.00 C ATOM 175 CD2 PHE A 13 24.950 0.566 0.905 1.00 0.00 C ATOM 176 CE1 PHE A 13 23.049 2.495 0.200 1.00 0.00 C ATOM 177 CE2 PHE A 13 24.329 0.511 -0.347 1.00 0.00 C ATOM 178 CZ PHE A 13 23.379 1.475 -0.701 1.00 0.00 C ATOM 0 H PHE A 13 26.562 3.606 2.247 1.00 0.00 H new ATOM 0 HA PHE A 13 24.118 3.285 3.982 1.00 0.00 H new ATOM 0 HB2 PHE A 13 26.341 1.373 3.070 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.832 0.911 3.832 1.00 0.00 H new ATOM 0 HD1 PHE A 13 23.412 3.337 2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 13 25.684 -0.178 1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 13 22.316 3.240 -0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 13 24.583 -0.276 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 13 22.901 1.433 -1.668 1.00 0.00 H new ATOM 188 N SER A 14 25.454 2.577 6.107 1.00 0.00 N ATOM 189 CA SER A 14 26.174 2.662 7.410 1.00 0.00 C ATOM 190 C SER A 14 26.376 1.263 7.999 1.00 0.00 C ATOM 191 O SER A 14 27.462 0.902 8.406 1.00 0.00 O ATOM 192 CB SER A 14 25.264 3.496 8.310 1.00 0.00 C ATOM 193 OG SER A 14 23.906 3.208 8.001 1.00 0.00 O ATOM 0 H SER A 14 24.587 2.040 6.124 1.00 0.00 H new ATOM 0 HA SER A 14 27.164 3.106 7.305 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.466 3.273 9.358 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.465 4.558 8.166 1.00 0.00 H new ATOM 0 HG SER A 14 23.319 3.740 8.578 1.00 0.00 H new ATOM 199 N LEU A 15 25.338 0.474 8.052 1.00 0.00 N ATOM 200 CA LEU A 15 25.475 -0.898 8.619 1.00 0.00 C ATOM 201 C LEU A 15 24.596 -1.882 7.843 1.00 0.00 C ATOM 202 O LEU A 15 23.775 -1.494 7.036 1.00 0.00 O ATOM 203 CB LEU A 15 24.996 -0.774 10.067 1.00 0.00 C ATOM 204 CG LEU A 15 25.504 -1.965 10.881 1.00 0.00 C ATOM 205 CD1 LEU A 15 26.361 -1.461 12.044 1.00 0.00 C ATOM 206 CD2 LEU A 15 24.311 -2.749 11.432 1.00 0.00 C ATOM 0 H LEU A 15 24.402 0.719 7.728 1.00 0.00 H new ATOM 0 HA LEU A 15 26.497 -1.272 8.557 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.359 0.157 10.502 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.907 -0.738 10.098 1.00 0.00 H new ATOM 0 HG LEU A 15 26.104 -2.613 10.242 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.723 -2.310 12.624 1.00 0.00 H new ATOM 0 HD12 LEU A 15 27.210 -0.900 11.654 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.761 -0.814 12.684 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.671 -3.598 12.013 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.713 -2.100 12.071 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.698 -3.108 10.605 1.00 0.00 H new ATOM 218 N ASP A 16 24.767 -3.155 8.078 1.00 0.00 N ATOM 219 CA ASP A 16 23.945 -4.164 7.351 1.00 0.00 C ATOM 220 C ASP A 16 22.465 -3.788 7.426 1.00 0.00 C ATOM 221 O ASP A 16 21.785 -3.712 6.422 1.00 0.00 O ATOM 222 CB ASP A 16 24.219 -5.484 8.073 1.00 0.00 C ATOM 223 CG ASP A 16 23.115 -6.492 7.747 1.00 0.00 C ATOM 224 OD1 ASP A 16 22.005 -6.296 8.212 1.00 0.00 O ATOM 225 OD2 ASP A 16 23.399 -7.443 7.037 1.00 0.00 O ATOM 0 H ASP A 16 25.440 -3.539 8.741 1.00 0.00 H new ATOM 0 HA ASP A 16 24.194 -4.227 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 16 25.188 -5.881 7.769 1.00 0.00 H new ATOM 0 HB3 ASP A 16 24.266 -5.318 9.149 1.00 0.00 H new ATOM 230 N PHE A 17 21.958 -3.542 8.601 1.00 0.00 N ATOM 231 CA PHE A 17 20.523 -3.160 8.711 1.00 0.00 C ATOM 232 C PHE A 17 20.224 -2.024 7.733 1.00 0.00 C ATOM 233 O PHE A 17 19.334 -2.116 6.911 1.00 0.00 O ATOM 234 CB PHE A 17 20.338 -2.696 10.153 1.00 0.00 C ATOM 235 CG PHE A 17 18.898 -2.891 10.564 1.00 0.00 C ATOM 236 CD1 PHE A 17 17.882 -2.186 9.909 1.00 0.00 C ATOM 237 CD2 PHE A 17 18.580 -3.776 11.601 1.00 0.00 C ATOM 238 CE1 PHE A 17 16.547 -2.366 10.290 1.00 0.00 C ATOM 239 CE2 PHE A 17 17.244 -3.956 11.983 1.00 0.00 C ATOM 240 CZ PHE A 17 16.228 -3.251 11.327 1.00 0.00 C ATOM 0 H PHE A 17 22.469 -3.588 9.482 1.00 0.00 H new ATOM 0 HA PHE A 17 19.850 -3.983 8.470 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.996 -3.260 10.815 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.615 -1.646 10.247 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.128 -1.503 9.109 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.364 -4.320 12.106 1.00 0.00 H new ATOM 0 HE1 PHE A 17 15.763 -1.822 9.784 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.998 -4.638 12.783 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.198 -3.390 11.621 1.00 0.00 H new ATOM 250 N ASN A 18 20.977 -0.961 7.801 1.00 0.00 N ATOM 251 CA ASN A 18 20.749 0.170 6.859 1.00 0.00 C ATOM 252 C ASN A 18 21.246 -0.224 5.466 1.00 0.00 C ATOM 253 O ASN A 18 20.974 0.439 4.485 1.00 0.00 O ATOM 254 CB ASN A 18 21.576 1.329 7.418 1.00 0.00 C ATOM 255 CG ASN A 18 20.695 2.199 8.317 1.00 0.00 C ATOM 256 OD1 ASN A 18 19.614 2.595 7.928 1.00 0.00 O ATOM 257 ND2 ASN A 18 21.115 2.515 9.511 1.00 0.00 N ATOM 0 H ASN A 18 21.738 -0.827 8.466 1.00 0.00 H new ATOM 0 HA ASN A 18 19.696 0.438 6.768 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.424 0.944 7.985 1.00 0.00 H new ATOM 0 HB3 ASN A 18 21.983 1.926 6.602 1.00 0.00 H new ATOM 0 HD21 ASN A 18 20.536 3.095 10.118 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.022 2.182 9.837 1.00 0.00 H new ATOM 264 N LEU A 19 21.974 -1.305 5.380 1.00 0.00 N ATOM 265 CA LEU A 19 22.495 -1.759 4.061 1.00 0.00 C ATOM 266 C LEU A 19 21.362 -2.349 3.221 1.00 0.00 C ATOM 267 O LEU A 19 21.151 -1.967 2.088 1.00 0.00 O ATOM 268 CB LEU A 19 23.516 -2.845 4.399 1.00 0.00 C ATOM 269 CG LEU A 19 24.352 -3.169 3.159 1.00 0.00 C ATOM 270 CD1 LEU A 19 23.493 -3.948 2.160 1.00 0.00 C ATOM 271 CD2 LEU A 19 24.826 -1.869 2.507 1.00 0.00 C ATOM 0 H LEU A 19 22.231 -1.895 6.171 1.00 0.00 H new ATOM 0 HA LEU A 19 22.931 -0.942 3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.164 -2.510 5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 19 23.005 -3.742 4.750 1.00 0.00 H new ATOM 0 HG LEU A 19 25.216 -3.767 3.450 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.085 -4.181 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.149 -4.874 2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 19 22.632 -3.345 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.421 -2.101 1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.962 -1.272 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.433 -1.306 3.216 1.00 0.00 H new ATOM 283 N LYS A 20 20.634 -3.284 3.769 1.00 0.00 N ATOM 284 CA LYS A 20 19.518 -3.902 3.000 1.00 0.00 C ATOM 285 C LYS A 20 18.319 -2.956 2.961 1.00 0.00 C ATOM 286 O LYS A 20 17.694 -2.773 1.936 1.00 0.00 O ATOM 287 CB LYS A 20 19.171 -5.182 3.761 1.00 0.00 C ATOM 288 CG LYS A 20 18.098 -5.958 2.995 1.00 0.00 C ATOM 289 CD LYS A 20 17.370 -6.903 3.953 1.00 0.00 C ATOM 290 CE LYS A 20 17.332 -8.310 3.352 1.00 0.00 C ATOM 291 NZ LYS A 20 16.457 -9.094 4.268 1.00 0.00 N ATOM 0 H LYS A 20 20.764 -3.645 4.714 1.00 0.00 H new ATOM 0 HA LYS A 20 19.793 -4.108 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.062 -5.798 3.883 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.813 -4.937 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.389 -5.266 2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.554 -6.526 2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.877 -6.922 4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.356 -6.545 4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.931 -8.296 2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.331 -8.742 3.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.381 -10.072 3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.867 -9.095 5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.511 -8.663 4.298 1.00 0.00 H new ATOM 305 N THR A 21 17.995 -2.346 4.067 1.00 0.00 N ATOM 306 CA THR A 21 16.839 -1.409 4.079 1.00 0.00 C ATOM 307 C THR A 21 16.954 -0.441 2.900 1.00 0.00 C ATOM 308 O THR A 21 15.969 0.042 2.379 1.00 0.00 O ATOM 309 CB THR A 21 16.942 -0.668 5.418 1.00 0.00 C ATOM 310 OG1 THR A 21 15.664 -0.163 5.775 1.00 0.00 O ATOM 311 CG2 THR A 21 17.937 0.491 5.306 1.00 0.00 C ATOM 0 H THR A 21 18.478 -2.455 4.959 1.00 0.00 H new ATOM 0 HA THR A 21 15.879 -1.917 3.981 1.00 0.00 H new ATOM 0 HB THR A 21 17.292 -1.361 6.183 1.00 0.00 H new ATOM 0 HG1 THR A 21 15.727 0.310 6.631 1.00 0.00 H new ATOM 0 HG21 THR A 21 18.001 1.009 6.263 1.00 0.00 H new ATOM 0 HG22 THR A 21 18.919 0.103 5.037 1.00 0.00 H new ATOM 0 HG23 THR A 21 17.600 1.187 4.538 1.00 0.00 H new ATOM 319 N HIS A 22 18.157 -0.156 2.479 1.00 0.00 N ATOM 320 CA HIS A 22 18.339 0.781 1.336 1.00 0.00 C ATOM 321 C HIS A 22 18.349 0.024 0.008 1.00 0.00 C ATOM 322 O HIS A 22 17.424 0.116 -0.772 1.00 0.00 O ATOM 323 CB HIS A 22 19.692 1.451 1.559 1.00 0.00 C ATOM 324 CG HIS A 22 19.999 2.303 0.364 1.00 0.00 C ATOM 325 ND1 HIS A 22 19.724 3.657 0.340 1.00 0.00 N ATOM 326 CD2 HIS A 22 20.510 2.000 -0.873 1.00 0.00 C ATOM 327 CE1 HIS A 22 20.059 4.117 -0.879 1.00 0.00 C ATOM 328 NE2 HIS A 22 20.544 3.149 -1.654 1.00 0.00 N ATOM 0 H HIS A 22 19.018 -0.531 2.876 1.00 0.00 H new ATOM 0 HA HIS A 22 17.525 1.505 1.289 1.00 0.00 H new ATOM 0 HB2 HIS A 22 19.670 2.059 2.463 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.469 0.700 1.699 1.00 0.00 H new ATOM 0 HD1 HIS A 22 19.337 4.207 1.107 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.835 1.020 -1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 22 19.948 5.145 -1.191 1.00 0.00 H new ATOM 336 N VAL A 23 19.388 -0.720 -0.266 1.00 0.00 N ATOM 337 CA VAL A 23 19.436 -1.463 -1.561 1.00 0.00 C ATOM 338 C VAL A 23 18.079 -2.115 -1.856 1.00 0.00 C ATOM 339 O VAL A 23 17.749 -2.391 -2.992 1.00 0.00 O ATOM 340 CB VAL A 23 20.519 -2.524 -1.380 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.837 -1.845 -1.002 1.00 0.00 C ATOM 342 CG2 VAL A 23 20.105 -3.491 -0.270 1.00 0.00 C ATOM 0 H VAL A 23 20.197 -0.845 0.342 1.00 0.00 H new ATOM 0 HA VAL A 23 19.656 -0.804 -2.401 1.00 0.00 H new ATOM 0 HB VAL A 23 20.648 -3.076 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.612 -2.601 -0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 23 22.131 -1.156 -1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.708 -1.294 -0.070 1.00 0.00 H new ATOM 0 HG21 VAL A 23 20.878 -4.249 -0.140 1.00 0.00 H new ATOM 0 HG22 VAL A 23 19.976 -2.941 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 23 19.166 -3.974 -0.539 1.00 0.00 H new ATOM 352 N LYS A 24 17.289 -2.361 -0.844 1.00 0.00 N ATOM 353 CA LYS A 24 15.955 -2.991 -1.072 1.00 0.00 C ATOM 354 C LYS A 24 15.213 -2.294 -2.216 1.00 0.00 C ATOM 355 O LYS A 24 14.319 -2.859 -2.808 1.00 0.00 O ATOM 356 CB LYS A 24 15.202 -2.814 0.247 1.00 0.00 C ATOM 357 CG LYS A 24 15.094 -4.164 0.959 1.00 0.00 C ATOM 358 CD LYS A 24 13.658 -4.374 1.442 1.00 0.00 C ATOM 359 CE LYS A 24 13.671 -5.158 2.756 1.00 0.00 C ATOM 360 NZ LYS A 24 12.784 -4.387 3.671 1.00 0.00 N ATOM 0 H LYS A 24 17.510 -2.153 0.130 1.00 0.00 H new ATOM 0 HA LYS A 24 16.043 -4.040 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.723 -2.097 0.882 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.207 -2.410 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.382 -4.968 0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.782 -4.197 1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.167 -3.412 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.085 -4.915 0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.304 -6.174 2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.681 -5.237 3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.741 -4.862 4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.162 -3.426 3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.828 -4.334 3.265 1.00 0.00 H new ATOM 374 N ILE A 25 15.573 -1.083 -2.546 1.00 0.00 N ATOM 375 CA ILE A 25 14.878 -0.392 -3.672 1.00 0.00 C ATOM 376 C ILE A 25 15.472 -0.874 -4.991 1.00 0.00 C ATOM 377 O ILE A 25 14.779 -1.378 -5.853 1.00 0.00 O ATOM 378 CB ILE A 25 15.160 1.092 -3.490 1.00 0.00 C ATOM 379 CG1 ILE A 25 14.915 1.493 -2.037 1.00 0.00 C ATOM 380 CG2 ILE A 25 14.236 1.898 -4.403 1.00 0.00 C ATOM 381 CD1 ILE A 25 16.157 2.199 -1.501 1.00 0.00 C ATOM 0 H ILE A 25 16.311 -0.546 -2.090 1.00 0.00 H new ATOM 0 HA ILE A 25 13.807 -0.594 -3.681 1.00 0.00 H new ATOM 0 HB ILE A 25 16.200 1.295 -3.747 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.049 2.151 -1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.694 0.612 -1.435 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.436 2.962 -4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.415 1.618 -5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.198 1.690 -4.145 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.991 2.489 -0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.012 1.525 -1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.357 3.088 -2.099 1.00 0.00 H new ATOM 393 N HIS A 26 16.760 -0.743 -5.144 1.00 0.00 N ATOM 394 CA HIS A 26 17.408 -1.216 -6.396 1.00 0.00 C ATOM 395 C HIS A 26 17.019 -2.674 -6.621 1.00 0.00 C ATOM 396 O HIS A 26 17.044 -3.178 -7.726 1.00 0.00 O ATOM 397 CB HIS A 26 18.911 -1.083 -6.147 1.00 0.00 C ATOM 398 CG HIS A 26 19.202 0.277 -5.576 1.00 0.00 C ATOM 399 ND1 HIS A 26 18.338 1.349 -5.748 1.00 0.00 N ATOM 400 CD2 HIS A 26 20.250 0.756 -4.830 1.00 0.00 C ATOM 401 CE1 HIS A 26 18.878 2.409 -5.120 1.00 0.00 C ATOM 402 NE2 HIS A 26 20.041 2.104 -4.550 1.00 0.00 N ATOM 0 H HIS A 26 17.390 -0.329 -4.457 1.00 0.00 H new ATOM 0 HA HIS A 26 17.108 -0.650 -7.278 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.247 -1.858 -5.459 1.00 0.00 H new ATOM 0 HB3 HIS A 26 19.459 -1.224 -7.078 1.00 0.00 H new ATOM 0 HD1 HIS A 26 17.455 1.336 -6.258 1.00 0.00 H new ATOM 0 HD2 HIS A 26 21.104 0.177 -4.510 1.00 0.00 H new ATOM 0 HE1 HIS A 26 18.423 3.388 -5.083 1.00 0.00 H new ATOM 410 N THR A 27 16.640 -3.345 -5.568 1.00 0.00 N ATOM 411 CA THR A 27 16.224 -4.765 -5.696 1.00 0.00 C ATOM 412 C THR A 27 14.715 -4.874 -5.464 1.00 0.00 C ATOM 413 O THR A 27 14.109 -5.895 -5.722 1.00 0.00 O ATOM 414 CB THR A 27 17.005 -5.517 -4.613 1.00 0.00 C ATOM 415 OG1 THR A 27 16.999 -6.906 -4.910 1.00 0.00 O ATOM 416 CG2 THR A 27 16.359 -5.285 -3.247 1.00 0.00 C ATOM 0 H THR A 27 16.601 -2.967 -4.622 1.00 0.00 H new ATOM 0 HA THR A 27 16.429 -5.177 -6.684 1.00 0.00 H new ATOM 0 HB THR A 27 18.031 -5.150 -4.589 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.499 -7.390 -4.220 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.920 -5.823 -2.483 1.00 0.00 H new ATOM 0 HG22 THR A 27 16.364 -4.219 -3.018 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.331 -5.647 -3.264 1.00 0.00 H new ATOM 424 N GLY A 28 14.104 -3.824 -4.978 1.00 0.00 N ATOM 425 CA GLY A 28 12.635 -3.868 -4.730 1.00 0.00 C ATOM 426 C GLY A 28 12.335 -4.865 -3.610 1.00 0.00 C ATOM 427 O GLY A 28 12.933 -4.737 -2.554 1.00 0.00 O ATOM 428 OXT GLY A 28 11.512 -5.739 -3.827 1.00 0.00 O ATOM 0 H GLY A 28 14.559 -2.942 -4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.272 -2.877 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.111 -4.159 -5.640 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 21.141 3.417 -3.534 1.00 0.00 ZN