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=-1.4!) 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= -1.87 K(o=-1.9,f=-4.3!) 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+ -135:sc= 0 (180deg=-0.08) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 21.764 2.569 7.805 1.00 0.00 N ATOM 2 CA PHE A 2 20.375 3.051 7.561 1.00 0.00 C ATOM 3 C PHE A 2 19.423 1.863 7.353 1.00 0.00 C ATOM 4 O PHE A 2 19.098 1.149 8.281 1.00 0.00 O ATOM 5 CB PHE A 2 20.464 3.898 6.290 1.00 0.00 C ATOM 6 CG PHE A 2 21.192 5.188 6.574 1.00 0.00 C ATOM 7 CD1 PHE A 2 20.580 6.189 7.337 1.00 0.00 C ATOM 8 CD2 PHE A 2 22.476 5.387 6.059 1.00 0.00 C ATOM 9 CE1 PHE A 2 21.258 7.388 7.586 1.00 0.00 C ATOM 10 CE2 PHE A 2 23.150 6.585 6.306 1.00 0.00 C ATOM 11 CZ PHE A 2 22.543 7.585 7.069 1.00 0.00 C ATOM 0 HA PHE A 2 19.986 3.622 8.404 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.984 3.342 5.510 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.463 4.112 5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.587 6.037 7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.947 4.614 5.470 1.00 0.00 H new ATOM 0 HE1 PHE A 2 20.789 8.161 8.177 1.00 0.00 H new ATOM 0 HE2 PHE A 2 24.142 6.738 5.907 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.066 8.511 7.260 1.00 0.00 H new ATOM 21 N GLN A 3 18.973 1.645 6.141 1.00 0.00 N ATOM 22 CA GLN A 3 18.047 0.508 5.875 1.00 0.00 C ATOM 23 C GLN A 3 17.707 0.458 4.383 1.00 0.00 C ATOM 24 O GLN A 3 17.683 1.471 3.714 1.00 0.00 O ATOM 25 CB GLN A 3 16.797 0.810 6.702 1.00 0.00 C ATOM 26 CG GLN A 3 15.736 -0.258 6.431 1.00 0.00 C ATOM 27 CD GLN A 3 14.478 0.054 7.245 1.00 0.00 C ATOM 28 OE1 GLN A 3 14.386 1.092 7.868 1.00 0.00 O ATOM 29 NE2 GLN A 3 13.499 -0.809 7.265 1.00 0.00 N ATOM 0 H GLN A 3 19.210 2.209 5.325 1.00 0.00 H new ATOM 0 HA GLN A 3 18.482 -0.456 6.140 1.00 0.00 H new ATOM 0 HB2 GLN A 3 17.046 0.830 7.763 1.00 0.00 H new ATOM 0 HB3 GLN A 3 16.409 1.796 6.447 1.00 0.00 H new ATOM 0 HG2 GLN A 3 15.496 -0.286 5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 3 16.120 -1.243 6.698 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.577 -1.681 6.741 1.00 0.00 H new ATOM 0 HE22 GLN A 3 12.656 -0.612 7.804 1.00 0.00 H new ATOM 38 N CYS A 4 17.431 -0.701 3.854 1.00 0.00 N ATOM 39 CA CYS A 4 17.081 -0.783 2.406 1.00 0.00 C ATOM 40 C CYS A 4 15.562 -0.767 2.229 1.00 0.00 C ATOM 41 O CYS A 4 14.821 -1.200 3.089 1.00 0.00 O ATOM 42 CB CYS A 4 17.650 -2.113 1.919 1.00 0.00 C ATOM 43 SG CYS A 4 17.251 -2.320 0.165 1.00 0.00 S ATOM 0 H CYS A 4 17.432 -1.589 4.356 1.00 0.00 H new ATOM 0 HA CYS A 4 17.485 0.060 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.730 -2.136 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.233 -2.936 2.499 1.00 0.00 H new ATOM 48 N THR A 5 15.094 -0.279 1.115 1.00 0.00 N ATOM 49 CA THR A 5 13.625 -0.244 0.872 1.00 0.00 C ATOM 50 C THR A 5 13.351 -0.367 -0.624 1.00 0.00 C ATOM 51 O THR A 5 12.459 0.259 -1.162 1.00 0.00 O ATOM 52 CB THR A 5 13.161 1.114 1.401 1.00 0.00 C ATOM 53 OG1 THR A 5 14.275 1.992 1.485 1.00 0.00 O ATOM 54 CG2 THR A 5 12.541 0.940 2.788 1.00 0.00 C ATOM 0 H THR A 5 15.667 0.098 0.360 1.00 0.00 H new ATOM 0 HA THR A 5 13.099 -1.062 1.364 1.00 0.00 H new ATOM 0 HB THR A 5 12.417 1.533 0.724 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.980 2.864 1.822 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.211 1.909 3.163 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.687 0.266 2.723 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.283 0.521 3.468 1.00 0.00 H new ATOM 62 N PHE A 6 14.126 -1.166 -1.298 1.00 0.00 N ATOM 63 CA PHE A 6 13.939 -1.337 -2.763 1.00 0.00 C ATOM 64 C PHE A 6 13.834 -2.817 -3.132 1.00 0.00 C ATOM 65 O PHE A 6 14.465 -3.665 -2.532 1.00 0.00 O ATOM 66 CB PHE A 6 15.199 -0.743 -3.378 1.00 0.00 C ATOM 67 CG PHE A 6 15.210 -1.019 -4.863 1.00 0.00 C ATOM 68 CD1 PHE A 6 15.730 -2.228 -5.346 1.00 0.00 C ATOM 69 CD2 PHE A 6 14.700 -0.070 -5.756 1.00 0.00 C ATOM 70 CE1 PHE A 6 15.739 -2.484 -6.722 1.00 0.00 C ATOM 71 CE2 PHE A 6 14.709 -0.327 -7.132 1.00 0.00 C ATOM 72 CZ PHE A 6 15.229 -1.534 -7.615 1.00 0.00 C ATOM 0 H PHE A 6 14.887 -1.712 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 6 13.025 -0.859 -3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.234 0.331 -3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.084 -1.175 -2.910 1.00 0.00 H new ATOM 0 HD1 PHE A 6 16.123 -2.961 -4.657 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.299 0.861 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.140 -3.415 -7.095 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.315 0.406 -7.821 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.237 -1.732 -8.677 1.00 0.00 H new HETATM 82 N NVA A 7 13.062 -3.128 -4.134 1.00 0.00 N HETATM 83 CA NVA A 7 12.939 -4.547 -4.567 1.00 0.00 C HETATM 84 CB NVA A 7 14.287 -4.870 -5.205 1.00 0.00 C HETATM 85 CG NVA A 7 14.409 -6.379 -5.514 1.00 0.00 C HETATM 86 CD NVA A 7 13.197 -7.169 -4.984 1.00 0.00 C HETATM 87 C NVA A 7 12.736 -5.475 -3.377 1.00 0.00 C HETATM 88 O NVA A 7 12.336 -5.065 -2.306 1.00 0.00 O HETATM 0 HG3 NVA A 7 14.495 -6.524 -6.591 1.00 0.00 H new HETATM 0 HG2 NVA A 7 15.322 -6.770 -5.065 1.00 0.00 H new HETATM 0 HD2 NVA A 7 12.286 -6.796 -5.452 1.00 0.00 H new HETATM 0 HB3 NVA A 7 14.404 -4.297 -6.125 1.00 0.00 H new HETATM 0 HB2 NVA A 7 15.092 -4.567 -4.535 1.00 0.00 H new HETATM 0 HA NVA A 7 12.089 -4.682 -5.235 1.00 0.00 H new ATOM 96 N CYS A 8 13.047 -6.730 -3.562 1.00 0.00 N ATOM 97 CA CYS A 8 12.917 -7.704 -2.446 1.00 0.00 C ATOM 98 C CYS A 8 14.226 -7.721 -1.656 1.00 0.00 C ATOM 99 O CYS A 8 14.308 -8.266 -0.573 1.00 0.00 O ATOM 100 CB CYS A 8 12.668 -9.058 -3.113 1.00 0.00 C ATOM 101 SG CYS A 8 13.159 -8.973 -4.852 1.00 0.00 S ATOM 0 HA CYS A 8 12.112 -7.455 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.234 -9.837 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.614 -9.326 -3.034 1.00 0.00 H new ATOM 105 N CYS A 9 15.250 -7.109 -2.193 1.00 0.00 N ATOM 106 CA CYS A 9 16.555 -7.064 -1.483 1.00 0.00 C ATOM 107 C CYS A 9 16.330 -6.552 -0.065 1.00 0.00 C ATOM 108 O CYS A 9 16.619 -7.224 0.905 1.00 0.00 O ATOM 109 CB CYS A 9 17.403 -6.072 -2.288 1.00 0.00 C ATOM 110 SG CYS A 9 18.802 -5.501 -1.288 1.00 0.00 S ATOM 0 H CYS A 9 15.234 -6.637 -3.097 1.00 0.00 H new ATOM 0 HA CYS A 9 17.038 -8.038 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.766 -6.547 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 9 16.792 -5.222 -2.593 1.00 0.00 H new ATOM 115 N GLY A 10 15.805 -5.363 0.048 1.00 0.00 N ATOM 116 CA GLY A 10 15.541 -4.778 1.396 1.00 0.00 C ATOM 117 C GLY A 10 16.665 -5.158 2.367 1.00 0.00 C ATOM 118 O GLY A 10 16.419 -5.654 3.449 1.00 0.00 O ATOM 0 H GLY A 10 15.546 -4.768 -0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 10 15.466 -3.693 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 10 14.585 -5.138 1.776 1.00 0.00 H new ATOM 122 N LYS A 11 17.895 -4.927 1.994 1.00 0.00 N ATOM 123 CA LYS A 11 19.029 -5.273 2.902 1.00 0.00 C ATOM 124 C LYS A 11 19.134 -4.249 4.037 1.00 0.00 C ATOM 125 O LYS A 11 18.315 -3.363 4.167 1.00 0.00 O ATOM 126 CB LYS A 11 20.275 -5.220 2.016 1.00 0.00 C ATOM 127 CG LYS A 11 21.065 -6.521 2.169 1.00 0.00 C ATOM 128 CD LYS A 11 21.633 -6.937 0.811 1.00 0.00 C ATOM 129 CE LYS A 11 21.670 -8.464 0.719 1.00 0.00 C ATOM 130 NZ LYS A 11 21.754 -8.759 -0.739 1.00 0.00 N ATOM 0 H LYS A 11 18.164 -4.514 1.101 1.00 0.00 H new ATOM 0 HA LYS A 11 18.900 -6.250 3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.988 -5.077 0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.897 -4.369 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.874 -6.385 2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.419 -7.307 2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.020 -6.529 0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.636 -6.530 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.528 -8.871 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 20.778 -8.908 1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.783 -9.788 -0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.921 -8.365 -1.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.616 -8.330 -1.131 1.00 0.00 H new ATOM 144 N ARG A 12 20.136 -4.367 4.861 1.00 0.00 N ATOM 145 CA ARG A 12 20.290 -3.399 5.986 1.00 0.00 C ATOM 146 C ARG A 12 21.476 -2.466 5.723 1.00 0.00 C ATOM 147 O ARG A 12 22.499 -2.877 5.213 1.00 0.00 O ATOM 148 CB ARG A 12 20.549 -4.263 7.220 1.00 0.00 C ATOM 149 CG ARG A 12 19.426 -4.050 8.237 1.00 0.00 C ATOM 150 CD ARG A 12 19.806 -4.706 9.565 1.00 0.00 C ATOM 151 NE ARG A 12 19.408 -3.721 10.608 1.00 0.00 N ATOM 152 CZ ARG A 12 18.178 -3.288 10.661 1.00 0.00 C ATOM 153 NH1 ARG A 12 17.201 -4.123 10.885 1.00 0.00 N ATOM 154 NH2 ARG A 12 17.925 -2.019 10.491 1.00 0.00 N ATOM 0 H ARG A 12 20.854 -5.089 4.806 1.00 0.00 H new ATOM 0 HA ARG A 12 19.411 -2.766 6.110 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.603 -5.314 6.936 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.510 -4.003 7.664 1.00 0.00 H new ATOM 0 HG2 ARG A 12 19.251 -2.984 8.383 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.496 -4.477 7.862 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.287 -5.655 9.699 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.874 -4.918 9.609 1.00 0.00 H new ATOM 0 HE ARG A 12 20.097 -3.385 11.281 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.398 -5.115 11.019 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.240 -3.784 10.926 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.689 -1.366 10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.964 -1.681 10.532 1.00 0.00 H new ATOM 168 N PHE A 13 21.348 -1.213 6.070 1.00 0.00 N ATOM 169 CA PHE A 13 22.470 -0.261 5.840 1.00 0.00 C ATOM 170 C PHE A 13 23.108 0.138 7.172 1.00 0.00 C ATOM 171 O PHE A 13 22.440 0.267 8.178 1.00 0.00 O ATOM 172 CB PHE A 13 21.838 0.956 5.163 1.00 0.00 C ATOM 173 CG PHE A 13 21.165 0.537 3.874 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.462 -0.702 3.293 1.00 0.00 C ATOM 175 CD2 PHE A 13 20.247 1.395 3.257 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.842 -1.082 2.099 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.629 1.016 2.061 1.00 0.00 C ATOM 178 CZ PHE A 13 19.925 -0.222 1.482 1.00 0.00 C ATOM 0 H PHE A 13 20.517 -0.810 6.502 1.00 0.00 H new ATOM 0 HA PHE A 13 23.258 -0.700 5.228 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.110 1.417 5.830 1.00 0.00 H new ATOM 0 HB3 PHE A 13 22.602 1.706 4.958 1.00 0.00 H new ATOM 0 HD1 PHE A 13 22.171 -1.365 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 13 20.016 2.350 3.705 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.070 -2.039 1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.923 1.680 1.584 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.446 -0.515 0.559 1.00 0.00 H new ATOM 188 N SER A 14 24.396 0.338 7.183 1.00 0.00 N ATOM 189 CA SER A 14 25.079 0.735 8.448 1.00 0.00 C ATOM 190 C SER A 14 25.202 2.259 8.517 1.00 0.00 C ATOM 191 O SER A 14 24.577 2.906 9.333 1.00 0.00 O ATOM 192 CB SER A 14 26.461 0.087 8.373 1.00 0.00 C ATOM 193 OG SER A 14 26.312 -1.323 8.257 1.00 0.00 O ATOM 0 H SER A 14 25.006 0.244 6.371 1.00 0.00 H new ATOM 0 HA SER A 14 24.531 0.417 9.335 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.013 0.478 7.518 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.039 0.331 9.264 1.00 0.00 H new ATOM 0 HG SER A 14 27.196 -1.742 8.207 1.00 0.00 H new ATOM 199 N LEU A 15 26.001 2.835 7.661 1.00 0.00 N ATOM 200 CA LEU A 15 26.160 4.317 7.670 1.00 0.00 C ATOM 201 C LEU A 15 26.075 4.859 6.240 1.00 0.00 C ATOM 202 O LEU A 15 25.867 4.120 5.299 1.00 0.00 O ATOM 203 CB LEU A 15 27.547 4.568 8.264 1.00 0.00 C ATOM 204 CG LEU A 15 28.612 3.951 7.356 1.00 0.00 C ATOM 205 CD1 LEU A 15 29.812 4.894 7.263 1.00 0.00 C ATOM 206 CD2 LEU A 15 29.062 2.610 7.939 1.00 0.00 C ATOM 0 H LEU A 15 26.550 2.344 6.956 1.00 0.00 H new ATOM 0 HA LEU A 15 25.381 4.815 8.247 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.720 5.639 8.370 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.610 4.135 9.262 1.00 0.00 H new ATOM 0 HG LEU A 15 28.195 3.795 6.361 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.571 4.454 6.616 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.492 5.850 6.849 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.230 5.051 8.258 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.821 2.169 7.293 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.479 2.767 8.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.207 1.937 8.006 1.00 0.00 H new ATOM 218 N ASP A 16 26.226 6.143 6.072 1.00 0.00 N ATOM 219 CA ASP A 16 26.144 6.732 4.704 1.00 0.00 C ATOM 220 C ASP A 16 27.075 5.989 3.741 1.00 0.00 C ATOM 221 O ASP A 16 26.656 5.510 2.708 1.00 0.00 O ATOM 222 CB ASP A 16 26.576 8.188 4.881 1.00 0.00 C ATOM 223 CG ASP A 16 27.005 8.772 3.531 1.00 0.00 C ATOM 224 OD1 ASP A 16 28.025 8.341 3.019 1.00 0.00 O ATOM 225 OD2 ASP A 16 26.305 9.639 3.034 1.00 0.00 O ATOM 0 H ASP A 16 26.403 6.811 6.822 1.00 0.00 H new ATOM 0 HA ASP A 16 25.144 6.656 4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 16 25.755 8.772 5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 16 27.400 8.248 5.592 1.00 0.00 H new ATOM 230 N PHE A 17 28.333 5.882 4.064 1.00 0.00 N ATOM 231 CA PHE A 17 29.261 5.161 3.149 1.00 0.00 C ATOM 232 C PHE A 17 28.633 3.834 2.723 1.00 0.00 C ATOM 233 O PHE A 17 28.476 3.558 1.550 1.00 0.00 O ATOM 234 CB PHE A 17 30.528 4.924 3.966 1.00 0.00 C ATOM 235 CG PHE A 17 31.726 4.911 3.048 1.00 0.00 C ATOM 236 CD1 PHE A 17 32.371 6.111 2.723 1.00 0.00 C ATOM 237 CD2 PHE A 17 32.193 3.701 2.521 1.00 0.00 C ATOM 238 CE1 PHE A 17 33.482 6.101 1.872 1.00 0.00 C ATOM 239 CE2 PHE A 17 33.304 3.691 1.669 1.00 0.00 C ATOM 240 CZ PHE A 17 33.949 4.890 1.345 1.00 0.00 C ATOM 0 H PHE A 17 28.756 6.258 4.913 1.00 0.00 H new ATOM 0 HA PHE A 17 29.474 5.724 2.240 1.00 0.00 H new ATOM 0 HB2 PHE A 17 30.641 5.706 4.717 1.00 0.00 H new ATOM 0 HB3 PHE A 17 30.456 3.977 4.501 1.00 0.00 H new ATOM 0 HD1 PHE A 17 32.011 7.045 3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 17 31.696 2.775 2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 17 33.979 7.027 1.622 1.00 0.00 H new ATOM 0 HE2 PHE A 17 33.663 2.758 1.262 1.00 0.00 H new ATOM 0 HZ PHE A 17 34.807 4.882 0.689 1.00 0.00 H new ATOM 250 N ASN A 18 28.258 3.016 3.667 1.00 0.00 N ATOM 251 CA ASN A 18 27.624 1.715 3.314 1.00 0.00 C ATOM 252 C ASN A 18 26.205 1.962 2.798 1.00 0.00 C ATOM 253 O ASN A 18 25.579 1.094 2.222 1.00 0.00 O ATOM 254 CB ASN A 18 27.591 0.920 4.620 1.00 0.00 C ATOM 255 CG ASN A 18 28.961 0.284 4.866 1.00 0.00 C ATOM 256 OD1 ASN A 18 29.487 0.349 5.959 1.00 0.00 O ATOM 257 ND2 ASN A 18 29.564 -0.335 3.887 1.00 0.00 N ATOM 0 H ASN A 18 28.363 3.192 4.666 1.00 0.00 H new ATOM 0 HA ASN A 18 28.166 1.182 2.533 1.00 0.00 H new ATOM 0 HB2 ASN A 18 27.328 1.575 5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 18 26.824 0.148 4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 18 30.477 -0.764 4.040 1.00 0.00 H new ATOM 0 HD22 ASN A 18 29.122 -0.390 2.969 1.00 0.00 H new ATOM 264 N LEU A 19 25.697 3.148 3.000 1.00 0.00 N ATOM 265 CA LEU A 19 24.322 3.468 2.524 1.00 0.00 C ATOM 266 C LEU A 19 24.301 3.565 0.998 1.00 0.00 C ATOM 267 O LEU A 19 23.474 2.967 0.339 1.00 0.00 O ATOM 268 CB LEU A 19 23.997 4.829 3.139 1.00 0.00 C ATOM 269 CG LEU A 19 22.513 5.136 2.945 1.00 0.00 C ATOM 270 CD1 LEU A 19 22.251 5.453 1.470 1.00 0.00 C ATOM 271 CD2 LEU A 19 21.682 3.919 3.353 1.00 0.00 C ATOM 0 H LEU A 19 26.178 3.911 3.476 1.00 0.00 H new ATOM 0 HA LEU A 19 23.601 2.703 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.243 4.828 4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.604 5.605 2.672 1.00 0.00 H new ATOM 0 HG LEU A 19 22.235 5.991 3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 19 21.193 5.673 1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 19 22.844 6.318 1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 19 22.529 4.595 0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.623 4.138 3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.960 3.065 2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 19 21.870 3.685 4.401 1.00 0.00 H new ATOM 283 N LYS A 20 25.204 4.320 0.432 1.00 0.00 N ATOM 284 CA LYS A 20 25.228 4.457 -1.052 1.00 0.00 C ATOM 285 C LYS A 20 25.876 3.224 -1.681 1.00 0.00 C ATOM 286 O LYS A 20 25.369 2.662 -2.631 1.00 0.00 O ATOM 287 CB LYS A 20 26.067 5.706 -1.323 1.00 0.00 C ATOM 288 CG LYS A 20 25.151 6.850 -1.762 1.00 0.00 C ATOM 289 CD LYS A 20 25.996 7.991 -2.330 1.00 0.00 C ATOM 290 CE LYS A 20 25.078 9.056 -2.934 1.00 0.00 C ATOM 291 NZ LYS A 20 25.029 8.742 -4.389 1.00 0.00 N ATOM 0 H LYS A 20 25.922 4.845 0.930 1.00 0.00 H new ATOM 0 HA LYS A 20 24.228 4.542 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.617 5.990 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.806 5.500 -2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.445 6.497 -2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.564 7.205 -0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.610 8.429 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.677 7.609 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.084 9.019 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.468 10.059 -2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.417 9.430 -4.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.988 8.792 -4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.647 7.784 -4.525 1.00 0.00 H new ATOM 305 N THR A 21 26.990 2.795 -1.157 1.00 0.00 N ATOM 306 CA THR A 21 27.658 1.595 -1.729 1.00 0.00 C ATOM 307 C THR A 21 26.618 0.504 -1.994 1.00 0.00 C ATOM 308 O THR A 21 26.756 -0.294 -2.900 1.00 0.00 O ATOM 309 CB THR A 21 28.662 1.152 -0.658 1.00 0.00 C ATOM 310 OG1 THR A 21 29.676 0.361 -1.262 1.00 0.00 O ATOM 311 CG2 THR A 21 27.952 0.333 0.424 1.00 0.00 C ATOM 0 H THR A 21 27.464 3.222 -0.361 1.00 0.00 H new ATOM 0 HA THR A 21 28.153 1.799 -2.679 1.00 0.00 H new ATOM 0 HB THR A 21 29.107 2.035 -0.199 1.00 0.00 H new ATOM 0 HG1 THR A 21 30.320 0.078 -0.580 1.00 0.00 H new ATOM 0 HG21 THR A 21 28.675 0.024 1.179 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.177 0.941 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.498 -0.550 -0.027 1.00 0.00 H new ATOM 319 N HIS A 22 25.579 0.464 -1.204 1.00 0.00 N ATOM 320 CA HIS A 22 24.533 -0.577 -1.409 1.00 0.00 C ATOM 321 C HIS A 22 23.449 -0.080 -2.367 1.00 0.00 C ATOM 322 O HIS A 22 23.350 -0.532 -3.488 1.00 0.00 O ATOM 323 CB HIS A 22 23.926 -0.837 -0.034 1.00 0.00 C ATOM 324 CG HIS A 22 22.763 -1.769 -0.201 1.00 0.00 C ATOM 325 ND1 HIS A 22 22.885 -3.133 -0.010 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.464 -1.558 -0.591 1.00 0.00 C ATOM 327 CE1 HIS A 22 21.693 -3.690 -0.291 1.00 0.00 C ATOM 328 NE2 HIS A 22 20.794 -2.774 -0.648 1.00 0.00 N ATOM 0 H HIS A 22 25.410 1.105 -0.429 1.00 0.00 H new ATOM 0 HA HIS A 22 24.961 -1.479 -1.846 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.670 -1.273 0.633 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.600 0.099 0.420 1.00 0.00 H new ATOM 0 HD1 HIS A 22 23.726 -3.627 0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.030 -0.596 -0.818 1.00 0.00 H new ATOM 0 HE1 HIS A 22 21.490 -4.749 -0.234 1.00 0.00 H new ATOM 336 N VAL A 23 22.626 0.840 -1.937 1.00 0.00 N ATOM 337 CA VAL A 23 21.546 1.339 -2.839 1.00 0.00 C ATOM 338 C VAL A 23 22.090 1.565 -4.255 1.00 0.00 C ATOM 339 O VAL A 23 21.353 1.543 -5.221 1.00 0.00 O ATOM 340 CB VAL A 23 21.080 2.655 -2.220 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.624 2.408 -0.781 1.00 0.00 C ATOM 342 CG2 VAL A 23 22.234 3.658 -2.226 1.00 0.00 C ATOM 0 H VAL A 23 22.654 1.264 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 23 20.728 0.625 -2.930 1.00 0.00 H new ATOM 0 HB VAL A 23 20.249 3.056 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.291 3.347 -0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.801 1.693 -0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.455 2.007 -0.200 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.902 4.597 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.066 3.259 -1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 23 22.558 3.834 -3.252 1.00 0.00 H new ATOM 352 N LYS A 24 23.371 1.782 -4.386 1.00 0.00 N ATOM 353 CA LYS A 24 23.959 2.006 -5.738 1.00 0.00 C ATOM 354 C LYS A 24 23.346 1.045 -6.762 1.00 0.00 C ATOM 355 O LYS A 24 23.117 1.409 -7.895 1.00 0.00 O ATOM 356 CB LYS A 24 25.454 1.731 -5.572 1.00 0.00 C ATOM 357 CG LYS A 24 26.257 2.815 -6.293 1.00 0.00 C ATOM 358 CD LYS A 24 26.216 4.109 -5.479 1.00 0.00 C ATOM 359 CE LYS A 24 27.053 5.182 -6.180 1.00 0.00 C ATOM 360 NZ LYS A 24 26.164 5.729 -7.242 1.00 0.00 N ATOM 0 H LYS A 24 24.037 1.814 -3.614 1.00 0.00 H new ATOM 0 HA LYS A 24 23.766 3.015 -6.103 1.00 0.00 H new ATOM 0 HB2 LYS A 24 25.716 1.713 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 24 25.701 0.750 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 24 27.289 2.490 -6.426 1.00 0.00 H new ATOM 0 HG3 LYS A 24 25.846 2.986 -7.288 1.00 0.00 H new ATOM 0 HD2 LYS A 24 25.186 4.450 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 24 26.601 3.931 -4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 24 27.361 5.961 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 24 27.962 4.758 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 26.697 5.816 -8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 25.357 5.088 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 25.816 6.666 -6.955 1.00 0.00 H new ATOM 374 N ILE A 25 23.075 -0.176 -6.381 1.00 0.00 N ATOM 375 CA ILE A 25 22.470 -1.134 -7.356 1.00 0.00 C ATOM 376 C ILE A 25 21.058 -0.678 -7.708 1.00 0.00 C ATOM 377 O ILE A 25 20.751 -0.391 -8.848 1.00 0.00 O ATOM 378 CB ILE A 25 22.413 -2.479 -6.643 1.00 0.00 C ATOM 379 CG1 ILE A 25 23.714 -2.725 -5.880 1.00 0.00 C ATOM 380 CG2 ILE A 25 22.210 -3.592 -7.672 1.00 0.00 C ATOM 381 CD1 ILE A 25 23.395 -2.907 -4.399 1.00 0.00 C ATOM 0 H ILE A 25 23.244 -0.550 -5.447 1.00 0.00 H new ATOM 0 HA ILE A 25 23.049 -1.193 -8.278 1.00 0.00 H new ATOM 0 HB ILE A 25 21.582 -2.473 -5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.216 -3.611 -6.268 1.00 0.00 H new ATOM 0 HG13 ILE A 25 24.396 -1.886 -6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 25 22.169 -4.555 -7.163 1.00 0.00 H new ATOM 0 HG22 ILE A 25 21.276 -3.425 -8.209 1.00 0.00 H new ATOM 0 HG23 ILE A 25 23.040 -3.590 -8.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 24.318 -3.083 -3.847 1.00 0.00 H new ATOM 0 HD12 ILE A 25 22.910 -2.008 -4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 25 22.728 -3.760 -4.273 1.00 0.00 H new ATOM 393 N HIS A 26 20.198 -0.591 -6.731 1.00 0.00 N ATOM 394 CA HIS A 26 18.810 -0.132 -7.012 1.00 0.00 C ATOM 395 C HIS A 26 18.876 1.132 -7.861 1.00 0.00 C ATOM 396 O HIS A 26 17.967 1.451 -8.601 1.00 0.00 O ATOM 397 CB HIS A 26 18.193 0.162 -5.643 1.00 0.00 C ATOM 398 CG HIS A 26 18.465 -0.988 -4.713 1.00 0.00 C ATOM 399 ND1 HIS A 26 18.844 -2.240 -5.178 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.428 -1.092 -3.345 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.019 -3.034 -4.105 1.00 0.00 C ATOM 402 NE2 HIS A 26 18.775 -2.386 -2.968 1.00 0.00 N ATOM 0 H HIS A 26 20.395 -0.817 -5.756 1.00 0.00 H new ATOM 0 HA HIS A 26 18.219 -0.869 -7.556 1.00 0.00 H new ATOM 0 HB2 HIS A 26 18.611 1.081 -5.234 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.119 0.317 -5.742 1.00 0.00 H new ATOM 0 HD1 HIS A 26 18.967 -2.509 -6.154 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.170 -0.293 -2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 26 19.320 -4.070 -4.160 1.00 0.00 H new ATOM 410 N THR A 27 19.963 1.846 -7.766 1.00 0.00 N ATOM 411 CA THR A 27 20.117 3.079 -8.569 1.00 0.00 C ATOM 412 C THR A 27 20.944 2.762 -9.821 1.00 0.00 C ATOM 413 O THR A 27 20.913 3.484 -10.798 1.00 0.00 O ATOM 414 CB THR A 27 20.846 4.054 -7.631 1.00 0.00 C ATOM 415 OG1 THR A 27 19.889 4.863 -6.963 1.00 0.00 O ATOM 416 CG2 THR A 27 21.802 4.948 -8.421 1.00 0.00 C ATOM 0 H THR A 27 20.753 1.622 -7.161 1.00 0.00 H new ATOM 0 HA THR A 27 19.174 3.500 -8.918 1.00 0.00 H new ATOM 0 HB THR A 27 21.423 3.480 -6.906 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.349 5.486 -6.362 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.308 5.631 -7.739 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.541 4.330 -8.931 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.239 5.521 -9.157 1.00 0.00 H new ATOM 424 N GLY A 28 21.685 1.684 -9.796 1.00 0.00 N ATOM 425 CA GLY A 28 22.512 1.322 -10.981 1.00 0.00 C ATOM 426 C GLY A 28 21.598 0.940 -12.147 1.00 0.00 C ATOM 427 O GLY A 28 21.821 1.439 -13.237 1.00 0.00 O ATOM 428 OXT GLY A 28 20.690 0.155 -11.929 1.00 0.00 O ATOM 0 H GLY A 28 21.752 1.041 -9.007 1.00 0.00 H new ATOM 0 HA2 GLY A 28 23.148 2.161 -11.264 1.00 0.00 H new ATOM 0 HA3 GLY A 28 23.173 0.490 -10.736 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 18.917 -3.202 -1.157 1.00 0.00 ZN