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= -0.415 K(o=-0.42,f=-3.6!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 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= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 158:sc= 1.44 USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= -0.0427 (180deg=-1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 24.871 -6.151 1.875 1.00 0.00 N ATOM 2 CA PHE A 2 24.008 -6.771 0.830 1.00 0.00 C ATOM 3 C PHE A 2 24.362 -6.219 -0.561 1.00 0.00 C ATOM 4 O PHE A 2 25.368 -6.576 -1.141 1.00 0.00 O ATOM 5 CB PHE A 2 22.577 -6.385 1.212 1.00 0.00 C ATOM 6 CG PHE A 2 22.229 -6.945 2.568 1.00 0.00 C ATOM 7 CD1 PHE A 2 21.844 -8.284 2.697 1.00 0.00 C ATOM 8 CD2 PHE A 2 22.277 -6.120 3.696 1.00 0.00 C ATOM 9 CE1 PHE A 2 21.510 -8.796 3.955 1.00 0.00 C ATOM 10 CE2 PHE A 2 21.940 -6.632 4.952 1.00 0.00 C ATOM 11 CZ PHE A 2 21.557 -7.968 5.082 1.00 0.00 C ATOM 0 HA PHE A 2 24.140 -7.852 0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.476 -5.300 1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.879 -6.763 0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.805 -8.922 1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.575 -5.087 3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.216 -9.830 4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.976 -5.994 5.822 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.297 -8.363 6.053 1.00 0.00 H new ATOM 21 N GLN A 3 23.541 -5.351 -1.099 1.00 0.00 N ATOM 22 CA GLN A 3 23.824 -4.776 -2.445 1.00 0.00 C ATOM 23 C GLN A 3 22.727 -3.773 -2.815 1.00 0.00 C ATOM 24 O GLN A 3 21.601 -3.889 -2.373 1.00 0.00 O ATOM 25 CB GLN A 3 23.807 -5.971 -3.400 1.00 0.00 C ATOM 26 CG GLN A 3 24.046 -5.485 -4.830 1.00 0.00 C ATOM 27 CD GLN A 3 24.920 -6.496 -5.574 1.00 0.00 C ATOM 28 OE1 GLN A 3 25.469 -7.399 -4.974 1.00 0.00 O ATOM 29 NE2 GLN A 3 25.075 -6.382 -6.865 1.00 0.00 N ATOM 0 H GLN A 3 22.684 -5.016 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 3 24.775 -4.245 -2.483 1.00 0.00 H new ATOM 0 HB2 GLN A 3 24.576 -6.689 -3.115 1.00 0.00 H new ATOM 0 HB3 GLN A 3 22.850 -6.488 -3.336 1.00 0.00 H new ATOM 0 HG2 GLN A 3 23.094 -5.361 -5.347 1.00 0.00 H new ATOM 0 HG3 GLN A 3 24.531 -4.509 -4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 3 24.614 -5.624 -7.369 1.00 0.00 H new ATOM 0 HE22 GLN A 3 25.657 -7.051 -7.370 1.00 0.00 H new ATOM 38 N CYS A 4 23.029 -2.800 -3.629 1.00 0.00 N ATOM 39 CA CYS A 4 21.977 -1.817 -4.019 1.00 0.00 C ATOM 40 C CYS A 4 21.339 -2.228 -5.347 1.00 0.00 C ATOM 41 O CYS A 4 21.979 -2.805 -6.204 1.00 0.00 O ATOM 42 CB CYS A 4 22.701 -0.484 -4.179 1.00 0.00 C ATOM 43 SG CYS A 4 21.525 0.764 -4.759 1.00 0.00 S ATOM 0 H CYS A 4 23.950 -2.643 -4.039 1.00 0.00 H new ATOM 0 HA CYS A 4 21.181 -1.761 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 4 23.137 -0.177 -3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 4 23.522 -0.585 -4.889 1.00 0.00 H new ATOM 48 N THR A 5 20.084 -1.926 -5.528 1.00 0.00 N ATOM 49 CA THR A 5 19.405 -2.288 -6.804 1.00 0.00 C ATOM 50 C THR A 5 18.389 -1.207 -7.167 1.00 0.00 C ATOM 51 O THR A 5 17.309 -1.485 -7.649 1.00 0.00 O ATOM 52 CB THR A 5 18.705 -3.619 -6.525 1.00 0.00 C ATOM 53 OG1 THR A 5 17.846 -3.474 -5.403 1.00 0.00 O ATOM 54 CG2 THR A 5 19.751 -4.696 -6.234 1.00 0.00 C ATOM 0 H THR A 5 19.498 -1.443 -4.847 1.00 0.00 H new ATOM 0 HA THR A 5 20.101 -2.372 -7.639 1.00 0.00 H new ATOM 0 HB THR A 5 18.119 -3.912 -7.396 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.395 -4.326 -5.224 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.251 -5.644 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.409 -4.806 -7.096 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.339 -4.406 -5.363 1.00 0.00 H new ATOM 62 N PHE A 6 18.731 0.026 -6.925 1.00 0.00 N ATOM 63 CA PHE A 6 17.796 1.139 -7.237 1.00 0.00 C ATOM 64 C PHE A 6 18.477 2.202 -8.098 1.00 0.00 C ATOM 65 O PHE A 6 19.639 2.508 -7.923 1.00 0.00 O ATOM 66 CB PHE A 6 17.440 1.730 -5.879 1.00 0.00 C ATOM 67 CG PHE A 6 16.634 2.992 -6.078 1.00 0.00 C ATOM 68 CD1 PHE A 6 17.287 4.213 -6.293 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.236 2.941 -6.048 1.00 0.00 C ATOM 70 CE1 PHE A 6 16.540 5.382 -6.477 1.00 0.00 C ATOM 71 CE2 PHE A 6 14.489 4.111 -6.233 1.00 0.00 C ATOM 72 CZ PHE A 6 15.141 5.331 -6.447 1.00 0.00 C ATOM 0 H PHE A 6 19.623 0.312 -6.522 1.00 0.00 H new ATOM 0 HA PHE A 6 16.926 0.792 -7.794 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.869 1.009 -5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 6 18.347 1.949 -5.316 1.00 0.00 H new ATOM 0 HD1 PHE A 6 18.366 4.252 -6.317 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.733 2.000 -5.882 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.043 6.324 -6.642 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.410 4.072 -6.211 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.565 6.233 -6.589 1.00 0.00 H new HETATM 82 N NVA A 7 17.751 2.786 -9.009 1.00 0.00 N HETATM 83 CA NVA A 7 18.344 3.854 -9.861 1.00 0.00 C HETATM 84 CB NVA A 7 18.591 5.013 -8.900 1.00 0.00 C HETATM 85 CG NVA A 7 19.394 6.141 -9.586 1.00 0.00 C HETATM 86 CD NVA A 7 19.875 5.725 -10.990 1.00 0.00 C HETATM 87 C NVA A 7 19.683 3.420 -10.443 1.00 0.00 C HETATM 88 O NVA A 7 19.988 2.248 -10.544 1.00 0.00 O HETATM 0 HG3 NVA A 7 18.774 7.034 -9.663 1.00 0.00 H new HETATM 0 HG2 NVA A 7 20.254 6.403 -8.969 1.00 0.00 H new HETATM 0 HD2 NVA A 7 19.013 5.489 -11.615 1.00 0.00 H new HETATM 0 HB3 NVA A 7 17.638 5.405 -8.545 1.00 0.00 H new HETATM 0 HB2 NVA A 7 19.134 4.655 -8.025 1.00 0.00 H new HETATM 0 HA NVA A 7 17.689 4.101 -10.696 1.00 0.00 H new ATOM 96 N CYS A 8 20.498 4.377 -10.798 1.00 0.00 N ATOM 97 CA CYS A 8 21.842 4.048 -11.343 1.00 0.00 C ATOM 98 C CYS A 8 22.835 3.966 -10.183 1.00 0.00 C ATOM 99 O CYS A 8 23.940 3.482 -10.326 1.00 0.00 O ATOM 100 CB CYS A 8 22.198 5.204 -12.281 1.00 0.00 C ATOM 101 SG CYS A 8 20.773 6.305 -12.449 1.00 0.00 S ATOM 0 HA CYS A 8 21.865 3.095 -11.872 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.053 5.755 -11.888 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.490 4.817 -13.258 1.00 0.00 H new ATOM 105 N CYS A 9 22.433 4.426 -9.026 1.00 0.00 N ATOM 106 CA CYS A 9 23.331 4.367 -7.843 1.00 0.00 C ATOM 107 C CYS A 9 23.876 2.951 -7.704 1.00 0.00 C ATOM 108 O CYS A 9 25.070 2.728 -7.708 1.00 0.00 O ATOM 109 CB CYS A 9 22.430 4.722 -6.653 1.00 0.00 C ATOM 110 SG CYS A 9 23.200 4.173 -5.106 1.00 0.00 S ATOM 0 H CYS A 9 21.517 4.841 -8.853 1.00 0.00 H new ATOM 0 HA CYS A 9 24.185 5.041 -7.916 1.00 0.00 H new ATOM 0 HB2 CYS A 9 22.261 5.798 -6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 9 21.455 4.250 -6.771 1.00 0.00 H new ATOM 115 N GLY A 10 22.995 1.995 -7.591 1.00 0.00 N ATOM 116 CA GLY A 10 23.437 0.575 -7.456 1.00 0.00 C ATOM 117 C GLY A 10 24.686 0.495 -6.571 1.00 0.00 C ATOM 118 O GLY A 10 25.660 -0.146 -6.914 1.00 0.00 O ATOM 0 H GLY A 10 21.985 2.135 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY A 10 22.636 -0.024 -7.023 1.00 0.00 H new ATOM 0 HA3 GLY A 10 23.651 0.157 -8.440 1.00 0.00 H new ATOM 122 N LYS A 11 24.665 1.137 -5.434 1.00 0.00 N ATOM 123 CA LYS A 11 25.850 1.093 -4.528 1.00 0.00 C ATOM 124 C LYS A 11 26.045 -0.320 -3.973 1.00 0.00 C ATOM 125 O LYS A 11 25.384 -1.256 -4.376 1.00 0.00 O ATOM 126 CB LYS A 11 25.520 2.070 -3.399 1.00 0.00 C ATOM 127 CG LYS A 11 26.521 3.226 -3.415 1.00 0.00 C ATOM 128 CD LYS A 11 27.652 2.937 -2.426 1.00 0.00 C ATOM 129 CE LYS A 11 28.417 4.229 -2.131 1.00 0.00 C ATOM 130 NZ LYS A 11 29.329 3.887 -1.004 1.00 0.00 N ATOM 0 H LYS A 11 23.879 1.690 -5.093 1.00 0.00 H new ATOM 0 HA LYS A 11 26.772 1.359 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.506 2.451 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 11 25.556 1.557 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.926 3.356 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.021 4.157 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 11 27.245 2.524 -1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.328 2.188 -2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 11 28.977 4.565 -3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.738 5.037 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.888 4.724 -0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 28.768 3.577 -0.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.968 3.120 -1.295 1.00 0.00 H new ATOM 144 N ARG A 12 26.951 -0.480 -3.052 1.00 0.00 N ATOM 145 CA ARG A 12 27.192 -1.832 -2.469 1.00 0.00 C ATOM 146 C ARG A 12 26.885 -1.822 -0.968 1.00 0.00 C ATOM 147 O ARG A 12 27.342 -0.966 -0.238 1.00 0.00 O ATOM 148 CB ARG A 12 28.676 -2.109 -2.711 1.00 0.00 C ATOM 149 CG ARG A 12 28.896 -3.615 -2.869 1.00 0.00 C ATOM 150 CD ARG A 12 30.295 -3.870 -3.434 1.00 0.00 C ATOM 151 NE ARG A 12 30.579 -5.299 -3.126 1.00 0.00 N ATOM 152 CZ ARG A 12 31.483 -5.947 -3.809 1.00 0.00 C ATOM 153 NH1 ARG A 12 32.367 -5.290 -4.509 1.00 0.00 N ATOM 154 NH2 ARG A 12 31.502 -7.252 -3.794 1.00 0.00 N ATOM 0 H ARG A 12 27.537 0.266 -2.676 1.00 0.00 H new ATOM 0 HA ARG A 12 26.557 -2.595 -2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 12 29.013 -1.586 -3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 12 29.268 -1.730 -1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 12 28.785 -4.113 -1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 12 28.142 -4.036 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 12 30.327 -3.683 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 12 31.033 -3.213 -2.974 1.00 0.00 H new ATOM 0 HE ARG A 12 30.067 -5.772 -2.381 1.00 0.00 H new ATOM 0 HH11 ARG A 12 32.351 -4.270 -4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 12 33.074 -5.796 -5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 12 30.810 -7.766 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 12 32.209 -7.758 -4.328 1.00 0.00 H new ATOM 168 N PHE A 13 26.115 -2.769 -0.501 1.00 0.00 N ATOM 169 CA PHE A 13 25.786 -2.809 0.952 1.00 0.00 C ATOM 170 C PHE A 13 26.680 -3.821 1.670 1.00 0.00 C ATOM 171 O PHE A 13 26.867 -4.932 1.215 1.00 0.00 O ATOM 172 CB PHE A 13 24.319 -3.234 1.022 1.00 0.00 C ATOM 173 CG PHE A 13 23.471 -2.281 0.210 1.00 0.00 C ATOM 174 CD1 PHE A 13 23.972 -1.024 -0.149 1.00 0.00 C ATOM 175 CD2 PHE A 13 22.179 -2.655 -0.180 1.00 0.00 C ATOM 176 CE1 PHE A 13 23.185 -0.142 -0.895 1.00 0.00 C ATOM 177 CE2 PHE A 13 21.391 -1.772 -0.927 1.00 0.00 C ATOM 178 CZ PHE A 13 21.893 -0.515 -1.284 1.00 0.00 C ATOM 0 H PHE A 13 25.701 -3.514 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 13 25.949 -1.846 1.437 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.206 -4.249 0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.982 -3.242 2.059 1.00 0.00 H new ATOM 0 HD1 PHE A 13 24.968 -0.735 0.151 1.00 0.00 H new ATOM 0 HD2 PHE A 13 21.791 -3.624 0.096 1.00 0.00 H new ATOM 0 HE1 PHE A 13 23.574 0.827 -1.171 1.00 0.00 H new ATOM 0 HE2 PHE A 13 20.395 -2.061 -1.228 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.284 0.167 -1.859 1.00 0.00 H new ATOM 188 N SER A 14 27.236 -3.444 2.787 1.00 0.00 N ATOM 189 CA SER A 14 28.121 -4.383 3.534 1.00 0.00 C ATOM 190 C SER A 14 27.321 -5.126 4.608 1.00 0.00 C ATOM 191 O SER A 14 27.639 -6.241 4.971 1.00 0.00 O ATOM 192 CB SER A 14 29.185 -3.495 4.178 1.00 0.00 C ATOM 193 OG SER A 14 30.472 -3.914 3.743 1.00 0.00 O ATOM 0 H SER A 14 27.116 -2.526 3.216 1.00 0.00 H new ATOM 0 HA SER A 14 28.559 -5.141 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.018 -2.453 3.907 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.118 -3.556 5.264 1.00 0.00 H new ATOM 0 HG SER A 14 31.157 -3.345 4.153 1.00 0.00 H new ATOM 199 N LEU A 15 26.285 -4.518 5.118 1.00 0.00 N ATOM 200 CA LEU A 15 25.468 -5.193 6.167 1.00 0.00 C ATOM 201 C LEU A 15 24.141 -4.456 6.361 1.00 0.00 C ATOM 202 O LEU A 15 23.887 -3.440 5.745 1.00 0.00 O ATOM 203 CB LEU A 15 26.315 -5.119 7.438 1.00 0.00 C ATOM 204 CG LEU A 15 26.119 -6.395 8.258 1.00 0.00 C ATOM 205 CD1 LEU A 15 26.779 -7.572 7.538 1.00 0.00 C ATOM 206 CD2 LEU A 15 26.760 -6.217 9.636 1.00 0.00 C ATOM 0 H LEU A 15 25.969 -3.585 4.854 1.00 0.00 H new ATOM 0 HA LEU A 15 25.223 -6.221 5.901 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.367 -4.998 7.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 26.029 -4.248 8.028 1.00 0.00 H new ATOM 0 HG LEU A 15 25.053 -6.592 8.374 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.639 -8.481 8.123 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.324 -7.699 6.556 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.845 -7.376 7.422 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.621 -7.126 10.222 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.826 -6.020 9.519 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.290 -5.378 10.150 1.00 0.00 H new ATOM 218 N ASP A 16 23.291 -4.966 7.209 1.00 0.00 N ATOM 219 CA ASP A 16 21.975 -4.304 7.440 1.00 0.00 C ATOM 220 C ASP A 16 22.176 -2.831 7.807 1.00 0.00 C ATOM 221 O ASP A 16 21.604 -1.949 7.199 1.00 0.00 O ATOM 222 CB ASP A 16 21.348 -5.075 8.601 1.00 0.00 C ATOM 223 CG ASP A 16 20.218 -4.249 9.219 1.00 0.00 C ATOM 224 OD1 ASP A 16 19.172 -4.152 8.598 1.00 0.00 O ATOM 225 OD2 ASP A 16 20.417 -3.728 10.304 1.00 0.00 O ATOM 0 H ASP A 16 23.451 -5.814 7.753 1.00 0.00 H new ATOM 0 HA ASP A 16 21.341 -4.318 6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 16 20.961 -6.031 8.248 1.00 0.00 H new ATOM 0 HB3 ASP A 16 22.104 -5.295 9.354 1.00 0.00 H new ATOM 230 N PHE A 17 22.983 -2.551 8.790 1.00 0.00 N ATOM 231 CA PHE A 17 23.205 -1.128 9.168 1.00 0.00 C ATOM 232 C PHE A 17 23.445 -0.298 7.908 1.00 0.00 C ATOM 233 O PHE A 17 22.744 0.657 7.640 1.00 0.00 O ATOM 234 CB PHE A 17 24.442 -1.137 10.062 1.00 0.00 C ATOM 235 CG PHE A 17 24.993 0.264 10.180 1.00 0.00 C ATOM 236 CD1 PHE A 17 24.124 1.361 10.182 1.00 0.00 C ATOM 237 CD2 PHE A 17 26.375 0.465 10.287 1.00 0.00 C ATOM 238 CE1 PHE A 17 24.635 2.659 10.291 1.00 0.00 C ATOM 239 CE2 PHE A 17 26.886 1.764 10.396 1.00 0.00 C ATOM 240 CZ PHE A 17 26.017 2.861 10.398 1.00 0.00 C ATOM 0 H PHE A 17 23.494 -3.238 9.344 1.00 0.00 H new ATOM 0 HA PHE A 17 22.350 -0.691 9.683 1.00 0.00 H new ATOM 0 HB2 PHE A 17 24.187 -1.522 11.049 1.00 0.00 H new ATOM 0 HB3 PHE A 17 25.199 -1.802 9.646 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.058 1.206 10.099 1.00 0.00 H new ATOM 0 HD2 PHE A 17 27.046 -0.381 10.285 1.00 0.00 H new ATOM 0 HE1 PHE A 17 23.964 3.505 10.293 1.00 0.00 H new ATOM 0 HE2 PHE A 17 27.952 1.920 10.479 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.412 3.863 10.482 1.00 0.00 H new ATOM 250 N ASN A 18 24.419 -0.665 7.122 1.00 0.00 N ATOM 251 CA ASN A 18 24.687 0.095 5.870 1.00 0.00 C ATOM 252 C ASN A 18 23.598 -0.220 4.842 1.00 0.00 C ATOM 253 O ASN A 18 23.434 0.476 3.859 1.00 0.00 O ATOM 254 CB ASN A 18 26.049 -0.404 5.383 1.00 0.00 C ATOM 255 CG ASN A 18 27.084 0.712 5.533 1.00 0.00 C ATOM 256 OD1 ASN A 18 27.832 0.989 4.617 1.00 0.00 O ATOM 257 ND2 ASN A 18 27.159 1.368 6.658 1.00 0.00 N ATOM 0 H ASN A 18 25.039 -1.457 7.292 1.00 0.00 H new ATOM 0 HA ASN A 18 24.689 1.174 6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.355 -1.278 5.958 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.983 -0.715 4.341 1.00 0.00 H new ATOM 0 HD21 ASN A 18 27.846 2.114 6.769 1.00 0.00 H new ATOM 0 HD22 ASN A 18 26.531 1.135 7.427 1.00 0.00 H new ATOM 264 N LEU A 19 22.850 -1.265 5.070 1.00 0.00 N ATOM 265 CA LEU A 19 21.764 -1.634 4.118 1.00 0.00 C ATOM 266 C LEU A 19 20.626 -0.616 4.200 1.00 0.00 C ATOM 267 O LEU A 19 20.169 -0.098 3.200 1.00 0.00 O ATOM 268 CB LEU A 19 21.277 -3.007 4.581 1.00 0.00 C ATOM 269 CG LEU A 19 20.260 -3.557 3.578 1.00 0.00 C ATOM 270 CD1 LEU A 19 18.931 -2.818 3.749 1.00 0.00 C ATOM 271 CD2 LEU A 19 20.775 -3.340 2.153 1.00 0.00 C ATOM 0 H LEU A 19 22.945 -1.881 5.877 1.00 0.00 H new ATOM 0 HA LEU A 19 22.111 -1.650 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.120 -3.692 4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.823 -2.929 5.569 1.00 0.00 H new ATOM 0 HG LEU A 19 20.117 -4.623 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 19 18.204 -3.207 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.560 -2.966 4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 19 19.081 -1.753 3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.050 -3.732 1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 19 20.918 -2.274 1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 19 21.725 -3.859 2.026 1.00 0.00 H new ATOM 283 N LYS A 20 20.163 -0.324 5.386 1.00 0.00 N ATOM 284 CA LYS A 20 19.054 0.661 5.524 1.00 0.00 C ATOM 285 C LYS A 20 19.619 2.080 5.525 1.00 0.00 C ATOM 286 O LYS A 20 19.024 2.996 4.991 1.00 0.00 O ATOM 287 CB LYS A 20 18.397 0.338 6.867 1.00 0.00 C ATOM 288 CG LYS A 20 17.119 -0.469 6.629 1.00 0.00 C ATOM 289 CD LYS A 20 16.741 -1.215 7.910 1.00 0.00 C ATOM 290 CE LYS A 20 15.370 -0.735 8.395 1.00 0.00 C ATOM 291 NZ LYS A 20 15.088 -1.547 9.612 1.00 0.00 N ATOM 0 H LYS A 20 20.503 -0.723 6.261 1.00 0.00 H new ATOM 0 HA LYS A 20 18.339 0.602 4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.086 -0.228 7.494 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.164 1.259 7.401 1.00 0.00 H new ATOM 0 HG2 LYS A 20 16.308 0.194 6.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.270 -1.177 5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.717 -2.289 7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.492 -1.041 8.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.383 0.330 8.625 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.606 -0.887 7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.163 -1.276 10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.075 -2.556 9.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.828 -1.376 10.322 1.00 0.00 H new ATOM 305 N THR A 21 20.769 2.269 6.108 1.00 0.00 N ATOM 306 CA THR A 21 21.375 3.622 6.128 1.00 0.00 C ATOM 307 C THR A 21 21.596 4.095 4.689 1.00 0.00 C ATOM 308 O THR A 21 21.752 5.270 4.426 1.00 0.00 O ATOM 309 CB THR A 21 22.704 3.431 6.865 1.00 0.00 C ATOM 310 OG1 THR A 21 22.483 3.527 8.265 1.00 0.00 O ATOM 311 CG2 THR A 21 23.701 4.503 6.432 1.00 0.00 C ATOM 0 H THR A 21 21.314 1.542 6.571 1.00 0.00 H new ATOM 0 HA THR A 21 20.753 4.373 6.615 1.00 0.00 H new ATOM 0 HB THR A 21 23.110 2.449 6.623 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.210 3.075 8.743 1.00 0.00 H new ATOM 0 HG21 THR A 21 24.643 4.359 6.961 1.00 0.00 H new ATOM 0 HG22 THR A 21 23.873 4.428 5.358 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.300 5.489 6.667 1.00 0.00 H new ATOM 319 N HIS A 22 21.608 3.181 3.756 1.00 0.00 N ATOM 320 CA HIS A 22 21.818 3.574 2.336 1.00 0.00 C ATOM 321 C HIS A 22 20.482 3.662 1.598 1.00 0.00 C ATOM 322 O HIS A 22 20.039 4.729 1.226 1.00 0.00 O ATOM 323 CB HIS A 22 22.672 2.469 1.723 1.00 0.00 C ATOM 324 CG HIS A 22 22.781 2.715 0.248 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.850 3.396 -0.303 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.942 2.419 -0.797 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.628 3.496 -1.626 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.482 2.916 -1.977 1.00 0.00 N ATOM 0 H HIS A 22 21.482 2.182 3.917 1.00 0.00 H new ATOM 0 HA HIS A 22 22.296 4.551 2.263 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.662 2.458 2.179 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.223 1.494 1.912 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.660 3.757 0.202 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.008 1.883 -0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.297 3.986 -2.318 1.00 0.00 H new ATOM 336 N VAL A 23 19.835 2.550 1.374 1.00 0.00 N ATOM 337 CA VAL A 23 18.531 2.595 0.648 1.00 0.00 C ATOM 338 C VAL A 23 17.664 3.742 1.179 1.00 0.00 C ATOM 339 O VAL A 23 16.789 4.237 0.497 1.00 0.00 O ATOM 340 CB VAL A 23 17.871 1.244 0.919 1.00 0.00 C ATOM 341 CG1 VAL A 23 18.809 0.121 0.472 1.00 0.00 C ATOM 342 CG2 VAL A 23 17.585 1.108 2.415 1.00 0.00 C ATOM 0 H VAL A 23 20.148 1.622 1.658 1.00 0.00 H new ATOM 0 HA VAL A 23 18.662 2.771 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 23 16.935 1.177 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.339 -0.844 0.665 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.012 0.219 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 23 19.745 0.186 1.027 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.114 0.144 2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 23 18.520 1.174 2.972 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.917 1.909 2.732 1.00 0.00 H new ATOM 352 N LYS A 24 17.899 4.171 2.392 1.00 0.00 N ATOM 353 CA LYS A 24 17.089 5.286 2.963 1.00 0.00 C ATOM 354 C LYS A 24 16.922 6.416 1.944 1.00 0.00 C ATOM 355 O LYS A 24 15.994 7.191 2.022 1.00 0.00 O ATOM 356 CB LYS A 24 17.879 5.769 4.180 1.00 0.00 C ATOM 357 CG LYS A 24 17.003 5.671 5.430 1.00 0.00 C ATOM 358 CD LYS A 24 17.816 6.085 6.658 1.00 0.00 C ATOM 359 CE LYS A 24 16.868 6.402 7.816 1.00 0.00 C ATOM 360 NZ LYS A 24 15.960 5.224 7.903 1.00 0.00 N ATOM 0 H LYS A 24 18.618 3.797 3.012 1.00 0.00 H new ATOM 0 HA LYS A 24 16.083 4.962 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.778 5.166 4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.204 6.799 4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.129 6.314 5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.636 4.652 5.551 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.499 5.284 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.427 6.957 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.416 6.547 8.747 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.309 7.319 7.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.612 5.125 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.154 5.358 7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.479 4.365 7.633 1.00 0.00 H new ATOM 374 N ILE A 25 17.801 6.519 0.983 1.00 0.00 N ATOM 375 CA ILE A 25 17.652 7.600 -0.035 1.00 0.00 C ATOM 376 C ILE A 25 16.623 7.169 -1.073 1.00 0.00 C ATOM 377 O ILE A 25 15.627 7.830 -1.292 1.00 0.00 O ATOM 378 CB ILE A 25 19.018 7.748 -0.689 1.00 0.00 C ATOM 379 CG1 ILE A 25 20.102 7.802 0.385 1.00 0.00 C ATOM 380 CG2 ILE A 25 19.049 9.036 -1.511 1.00 0.00 C ATOM 381 CD1 ILE A 25 21.146 6.727 0.094 1.00 0.00 C ATOM 0 H ILE A 25 18.608 5.908 0.859 1.00 0.00 H new ATOM 0 HA ILE A 25 17.319 8.539 0.408 1.00 0.00 H new ATOM 0 HB ILE A 25 19.201 6.893 -1.340 1.00 0.00 H new ATOM 0 HG12 ILE A 25 20.569 8.787 0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 25 19.664 7.644 1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 25 20.027 9.144 -1.981 1.00 0.00 H new ATOM 0 HG22 ILE A 25 18.279 8.995 -2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 25 18.864 9.889 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 25 21.924 6.759 0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 25 20.670 5.746 0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 25 21.590 6.907 -0.885 1.00 0.00 H new ATOM 393 N HIS A 26 16.846 6.047 -1.699 1.00 0.00 N ATOM 394 CA HIS A 26 15.866 5.557 -2.705 1.00 0.00 C ATOM 395 C HIS A 26 14.486 5.522 -2.057 1.00 0.00 C ATOM 396 O HIS A 26 13.468 5.572 -2.719 1.00 0.00 O ATOM 397 CB HIS A 26 16.333 4.148 -3.071 1.00 0.00 C ATOM 398 CG HIS A 26 17.810 4.168 -3.352 1.00 0.00 C ATOM 399 ND1 HIS A 26 18.480 5.332 -3.700 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.762 3.179 -3.335 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.776 5.017 -3.877 1.00 0.00 C ATOM 402 NE2 HIS A 26 19.999 3.721 -3.672 1.00 0.00 N ATOM 0 H HIS A 26 17.662 5.451 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 26 15.805 6.189 -3.591 1.00 0.00 H new ATOM 0 HB2 HIS A 26 16.116 3.458 -2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.790 3.789 -3.945 1.00 0.00 H new ATOM 0 HD1 HIS A 26 18.065 6.258 -3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.579 2.141 -3.097 1.00 0.00 H new ATOM 0 HE1 HIS A 26 20.541 5.728 -4.152 1.00 0.00 H new ATOM 410 N THR A 27 14.454 5.455 -0.754 1.00 0.00 N ATOM 411 CA THR A 27 13.154 5.436 -0.037 1.00 0.00 C ATOM 412 C THR A 27 12.949 6.772 0.682 1.00 0.00 C ATOM 413 O THR A 27 11.868 7.082 1.143 1.00 0.00 O ATOM 414 CB THR A 27 13.259 4.280 0.963 1.00 0.00 C ATOM 415 OG1 THR A 27 11.955 3.907 1.388 1.00 0.00 O ATOM 416 CG2 THR A 27 14.086 4.710 2.174 1.00 0.00 C ATOM 0 H THR A 27 15.278 5.413 -0.155 1.00 0.00 H new ATOM 0 HA THR A 27 12.305 5.299 -0.707 1.00 0.00 H new ATOM 0 HB THR A 27 13.747 3.432 0.482 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.018 3.167 2.027 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.155 3.882 2.880 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.087 4.994 1.849 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.607 5.561 2.659 1.00 0.00 H new ATOM 424 N GLY A 28 13.984 7.567 0.780 1.00 0.00 N ATOM 425 CA GLY A 28 13.847 8.882 1.469 1.00 0.00 C ATOM 426 C GLY A 28 13.018 9.830 0.601 1.00 0.00 C ATOM 427 O GLY A 28 13.563 10.352 -0.358 1.00 0.00 O ATOM 428 OXT GLY A 28 11.853 10.018 0.909 1.00 0.00 O ATOM 0 H GLY A 28 14.914 7.362 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.368 8.748 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.832 9.311 1.656 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 21.788 2.859 -3.842 1.00 0.00 ZN