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 Single : A 3 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00853 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= -0.305 X(o=-0.31,f=-0.68) 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 -78:sc= -1.48! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 23.358 5.898 5.364 1.00 0.00 N ATOM 2 CA PHE A 2 22.394 5.151 6.226 1.00 0.00 C ATOM 3 C PHE A 2 23.046 3.852 6.733 1.00 0.00 C ATOM 4 O PHE A 2 23.926 3.878 7.571 1.00 0.00 O ATOM 5 CB PHE A 2 21.190 4.833 5.328 1.00 0.00 C ATOM 6 CG PHE A 2 20.289 6.038 5.184 1.00 0.00 C ATOM 7 CD1 PHE A 2 20.825 7.330 5.133 1.00 0.00 C ATOM 8 CD2 PHE A 2 18.904 5.855 5.082 1.00 0.00 C ATOM 9 CE1 PHE A 2 19.975 8.430 4.983 1.00 0.00 C ATOM 10 CE2 PHE A 2 18.060 6.953 4.928 1.00 0.00 C ATOM 11 CZ PHE A 2 18.593 8.239 4.878 1.00 0.00 C ATOM 0 HA PHE A 2 22.095 5.729 7.100 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.539 4.515 4.345 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.626 4.001 5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.892 7.477 5.209 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.489 4.859 5.123 1.00 0.00 H new ATOM 0 HE1 PHE A 2 20.386 9.428 4.948 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.993 6.807 4.847 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.939 9.090 4.758 1.00 0.00 H new ATOM 21 N GLN A 3 22.626 2.717 6.228 1.00 0.00 N ATOM 22 CA GLN A 3 23.224 1.426 6.676 1.00 0.00 C ATOM 23 C GLN A 3 22.564 0.260 5.928 1.00 0.00 C ATOM 24 O GLN A 3 21.355 0.185 5.839 1.00 0.00 O ATOM 25 CB GLN A 3 22.920 1.345 8.172 1.00 0.00 C ATOM 26 CG GLN A 3 23.358 -0.019 8.710 1.00 0.00 C ATOM 27 CD GLN A 3 22.973 -0.134 10.186 1.00 0.00 C ATOM 28 OE1 GLN A 3 23.795 -0.464 11.016 1.00 0.00 O ATOM 29 NE2 GLN A 3 21.747 0.127 10.550 1.00 0.00 N ATOM 0 H GLN A 3 21.893 2.632 5.524 1.00 0.00 H new ATOM 0 HA GLN A 3 24.294 1.371 6.478 1.00 0.00 H new ATOM 0 HB2 GLN A 3 23.441 2.141 8.703 1.00 0.00 H new ATOM 0 HB3 GLN A 3 21.854 1.491 8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 3 22.885 -0.817 8.137 1.00 0.00 H new ATOM 0 HG3 GLN A 3 24.435 -0.139 8.594 1.00 0.00 H new ATOM 0 HE21 GLN A 3 21.056 0.404 9.853 1.00 0.00 H new ATOM 0 HE22 GLN A 3 21.480 0.054 11.532 1.00 0.00 H new ATOM 38 N CYS A 4 23.329 -0.658 5.403 1.00 0.00 N ATOM 39 CA CYS A 4 22.701 -1.808 4.689 1.00 0.00 C ATOM 40 C CYS A 4 22.553 -2.997 5.641 1.00 0.00 C ATOM 41 O CYS A 4 23.503 -3.427 6.264 1.00 0.00 O ATOM 42 CB CYS A 4 23.652 -2.164 3.546 1.00 0.00 C ATOM 43 SG CYS A 4 23.143 -3.744 2.824 1.00 0.00 S ATOM 0 H CYS A 4 24.348 -0.664 5.436 1.00 0.00 H new ATOM 0 HA CYS A 4 21.707 -1.557 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 4 23.638 -1.382 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.675 -2.231 3.915 1.00 0.00 H new ATOM 48 N THR A 5 21.371 -3.535 5.754 1.00 0.00 N ATOM 49 CA THR A 5 21.169 -4.700 6.662 1.00 0.00 C ATOM 50 C THR A 5 20.581 -5.874 5.880 1.00 0.00 C ATOM 51 O THR A 5 19.691 -6.560 6.341 1.00 0.00 O ATOM 52 CB THR A 5 20.185 -4.211 7.726 1.00 0.00 C ATOM 53 OG1 THR A 5 19.312 -3.247 7.154 1.00 0.00 O ATOM 54 CG2 THR A 5 20.957 -3.580 8.886 1.00 0.00 C ATOM 0 H THR A 5 20.537 -3.220 5.258 1.00 0.00 H new ATOM 0 HA THR A 5 22.102 -5.048 7.106 1.00 0.00 H new ATOM 0 HB THR A 5 19.602 -5.054 8.097 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.680 -2.934 7.834 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.255 -3.232 9.644 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.626 -4.321 9.324 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.541 -2.737 8.518 1.00 0.00 H new ATOM 62 N PHE A 6 21.072 -6.104 4.694 1.00 0.00 N ATOM 63 CA PHE A 6 20.543 -7.228 3.873 1.00 0.00 C ATOM 64 C PHE A 6 21.663 -8.190 3.480 1.00 0.00 C ATOM 65 O PHE A 6 22.779 -7.787 3.218 1.00 0.00 O ATOM 66 CB PHE A 6 19.973 -6.568 2.622 1.00 0.00 C ATOM 67 CG PHE A 6 19.543 -7.640 1.648 1.00 0.00 C ATOM 68 CD1 PHE A 6 18.247 -8.165 1.711 1.00 0.00 C ATOM 69 CD2 PHE A 6 20.443 -8.111 0.683 1.00 0.00 C ATOM 70 CE1 PHE A 6 17.850 -9.160 0.809 1.00 0.00 C ATOM 71 CE2 PHE A 6 20.045 -9.105 -0.218 1.00 0.00 C ATOM 72 CZ PHE A 6 18.749 -9.629 -0.156 1.00 0.00 C ATOM 0 H PHE A 6 21.817 -5.561 4.258 1.00 0.00 H new ATOM 0 HA PHE A 6 19.800 -7.808 4.420 1.00 0.00 H new ATOM 0 HB2 PHE A 6 19.124 -5.936 2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 6 20.722 -5.922 2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 6 17.553 -7.803 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 6 21.443 -7.707 0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.850 -9.565 0.858 1.00 0.00 H new ATOM 0 HE2 PHE A 6 20.739 -9.468 -0.962 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.442 -10.395 -0.853 1.00 0.00 H new HETATM 82 N NVA A 7 21.365 -9.456 3.412 1.00 0.00 N HETATM 83 CA NVA A 7 22.402 -10.443 3.006 1.00 0.00 C HETATM 84 CB NVA A 7 22.602 -10.188 1.513 1.00 0.00 C HETATM 85 CG NVA A 7 23.872 -10.898 0.988 1.00 0.00 C HETATM 86 CD NVA A 7 24.569 -11.711 2.095 1.00 0.00 C HETATM 87 C NVA A 7 23.719 -10.188 3.727 1.00 0.00 C HETATM 88 O NVA A 7 23.780 -9.491 4.720 1.00 0.00 O HETATM 0 HG3 NVA A 7 23.605 -11.560 0.164 1.00 0.00 H new HETATM 0 HG2 NVA A 7 24.565 -10.157 0.590 1.00 0.00 H new HETATM 0 HD2 NVA A 7 23.885 -12.470 2.475 1.00 0.00 H new HETATM 0 HB3 NVA A 7 21.731 -10.541 0.961 1.00 0.00 H new HETATM 0 HB2 NVA A 7 22.681 -9.116 1.332 1.00 0.00 H new HETATM 0 HA NVA A 7 22.097 -11.462 3.242 1.00 0.00 H new ATOM 96 N CYS A 8 24.783 -10.730 3.202 1.00 0.00 N ATOM 97 CA CYS A 8 26.116 -10.505 3.819 1.00 0.00 C ATOM 98 C CYS A 8 26.679 -9.180 3.303 1.00 0.00 C ATOM 99 O CYS A 8 27.670 -8.676 3.795 1.00 0.00 O ATOM 100 CB CYS A 8 26.977 -11.680 3.353 1.00 0.00 C ATOM 101 SG CYS A 8 26.208 -12.457 1.911 1.00 0.00 S ATOM 0 HA CYS A 8 26.081 -10.450 4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.979 -11.333 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 27.084 -12.408 4.157 1.00 0.00 H new ATOM 105 N CYS A 9 26.039 -8.609 2.315 1.00 0.00 N ATOM 106 CA CYS A 9 26.514 -7.313 1.763 1.00 0.00 C ATOM 107 C CYS A 9 26.592 -6.286 2.888 1.00 0.00 C ATOM 108 O CYS A 9 27.647 -5.764 3.191 1.00 0.00 O ATOM 109 CB CYS A 9 25.448 -6.913 0.736 1.00 0.00 C ATOM 110 SG CYS A 9 25.614 -5.155 0.328 1.00 0.00 S ATOM 0 H CYS A 9 25.205 -8.989 1.868 1.00 0.00 H new ATOM 0 HA CYS A 9 27.504 -7.377 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.555 -7.516 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 9 24.453 -7.110 1.136 1.00 0.00 H new ATOM 115 N GLY A 10 25.478 -6.006 3.511 1.00 0.00 N ATOM 116 CA GLY A 10 25.467 -5.015 4.632 1.00 0.00 C ATOM 117 C GLY A 10 26.437 -3.869 4.325 1.00 0.00 C ATOM 118 O GLY A 10 27.236 -3.481 5.154 1.00 0.00 O ATOM 0 H GLY A 10 24.572 -6.421 3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.460 -4.623 4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.751 -5.504 5.564 1.00 0.00 H new ATOM 122 N LYS A 11 26.381 -3.331 3.136 1.00 0.00 N ATOM 123 CA LYS A 11 27.308 -2.218 2.773 1.00 0.00 C ATOM 124 C LYS A 11 27.009 -0.971 3.607 1.00 0.00 C ATOM 125 O LYS A 11 26.197 -0.988 4.509 1.00 0.00 O ATOM 126 CB LYS A 11 27.036 -1.948 1.293 1.00 0.00 C ATOM 127 CG LYS A 11 28.252 -1.259 0.669 1.00 0.00 C ATOM 128 CD LYS A 11 28.675 -2.013 -0.593 1.00 0.00 C ATOM 129 CE LYS A 11 30.194 -2.197 -0.593 1.00 0.00 C ATOM 130 NZ LYS A 11 30.435 -3.404 0.246 1.00 0.00 N ATOM 0 H LYS A 11 25.734 -3.614 2.400 1.00 0.00 H new ATOM 0 HA LYS A 11 28.350 -2.476 2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.828 -2.884 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.152 -1.320 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.011 -0.225 0.424 1.00 0.00 H new ATOM 0 HG3 LYS A 11 29.075 -1.234 1.383 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.181 -2.984 -0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.365 -1.461 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 30.575 -2.337 -1.605 1.00 0.00 H new ATOM 0 HE3 LYS A 11 30.698 -1.323 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 31.456 -3.595 0.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 30.068 -3.239 1.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.949 -4.222 -0.175 1.00 0.00 H new ATOM 144 N ARG A 12 27.667 0.114 3.308 1.00 0.00 N ATOM 145 CA ARG A 12 27.427 1.368 4.077 1.00 0.00 C ATOM 146 C ARG A 12 26.680 2.383 3.207 1.00 0.00 C ATOM 147 O ARG A 12 26.938 2.511 2.026 1.00 0.00 O ATOM 148 CB ARG A 12 28.819 1.888 4.434 1.00 0.00 C ATOM 149 CG ARG A 12 28.901 2.132 5.942 1.00 0.00 C ATOM 150 CD ARG A 12 30.364 2.319 6.351 1.00 0.00 C ATOM 151 NE ARG A 12 30.311 3.101 7.617 1.00 0.00 N ATOM 152 CZ ARG A 12 31.205 2.899 8.547 1.00 0.00 C ATOM 153 NH1 ARG A 12 32.475 2.921 8.247 1.00 0.00 N ATOM 154 NH2 ARG A 12 30.828 2.674 9.776 1.00 0.00 N ATOM 0 H ARG A 12 28.361 0.187 2.564 1.00 0.00 H new ATOM 0 HA ARG A 12 26.817 1.199 4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 12 29.577 1.167 4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 12 29.023 2.812 3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 12 28.322 3.016 6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 12 28.466 1.290 6.481 1.00 0.00 H new ATOM 0 HD2 ARG A 12 30.858 1.359 6.500 1.00 0.00 H new ATOM 0 HD3 ARG A 12 30.925 2.850 5.582 1.00 0.00 H new ATOM 0 HE ARG A 12 29.576 3.794 7.758 1.00 0.00 H new ATOM 0 HH11 ARG A 12 32.769 3.096 7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 12 33.173 2.763 8.973 1.00 0.00 H new ATOM 0 HH21 ARG A 12 29.835 2.656 10.010 1.00 0.00 H new ATOM 0 HH22 ARG A 12 31.526 2.516 10.503 1.00 0.00 H new ATOM 168 N PHE A 13 25.756 3.103 3.780 1.00 0.00 N ATOM 169 CA PHE A 13 24.994 4.106 2.985 1.00 0.00 C ATOM 170 C PHE A 13 25.461 5.522 3.332 1.00 0.00 C ATOM 171 O PHE A 13 25.690 5.846 4.480 1.00 0.00 O ATOM 172 CB PHE A 13 23.535 3.902 3.389 1.00 0.00 C ATOM 173 CG PHE A 13 23.029 2.572 2.873 1.00 0.00 C ATOM 174 CD1 PHE A 13 23.834 1.776 2.045 1.00 0.00 C ATOM 175 CD2 PHE A 13 21.748 2.133 3.229 1.00 0.00 C ATOM 176 CE1 PHE A 13 23.358 0.549 1.576 1.00 0.00 C ATOM 177 CE2 PHE A 13 21.272 0.904 2.759 1.00 0.00 C ATOM 178 CZ PHE A 13 22.076 0.112 1.933 1.00 0.00 C ATOM 0 H PHE A 13 25.496 3.040 4.764 1.00 0.00 H new ATOM 0 HA PHE A 13 25.139 3.982 1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 13 23.443 3.938 4.474 1.00 0.00 H new ATOM 0 HB3 PHE A 13 22.923 4.711 2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 13 24.823 2.112 1.770 1.00 0.00 H new ATOM 0 HD2 PHE A 13 21.127 2.744 3.867 1.00 0.00 H new ATOM 0 HE1 PHE A 13 23.979 -0.063 0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 13 20.284 0.567 3.034 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.708 -0.837 1.570 1.00 0.00 H new ATOM 188 N SER A 14 25.607 6.367 2.349 1.00 0.00 N ATOM 189 CA SER A 14 26.061 7.761 2.627 1.00 0.00 C ATOM 190 C SER A 14 24.857 8.661 2.914 1.00 0.00 C ATOM 191 O SER A 14 24.971 9.680 3.565 1.00 0.00 O ATOM 192 CB SER A 14 26.773 8.207 1.351 1.00 0.00 C ATOM 193 OG SER A 14 27.121 9.581 1.464 1.00 0.00 O ATOM 0 H SER A 14 25.432 6.154 1.367 1.00 0.00 H new ATOM 0 HA SER A 14 26.714 7.818 3.498 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.668 7.605 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.126 8.053 0.487 1.00 0.00 H new ATOM 0 HG SER A 14 27.579 9.871 0.648 1.00 0.00 H new ATOM 199 N LEU A 15 23.704 8.291 2.430 1.00 0.00 N ATOM 200 CA LEU A 15 22.489 9.121 2.670 1.00 0.00 C ATOM 201 C LEU A 15 21.274 8.461 2.016 1.00 0.00 C ATOM 202 O LEU A 15 21.405 7.557 1.216 1.00 0.00 O ATOM 203 CB LEU A 15 22.791 10.466 2.008 1.00 0.00 C ATOM 204 CG LEU A 15 21.984 11.568 2.695 1.00 0.00 C ATOM 205 CD1 LEU A 15 22.839 12.227 3.778 1.00 0.00 C ATOM 206 CD2 LEU A 15 21.573 12.618 1.660 1.00 0.00 C ATOM 0 H LEU A 15 23.550 7.448 1.877 1.00 0.00 H new ATOM 0 HA LEU A 15 22.263 9.234 3.730 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.857 10.685 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.541 10.425 0.948 1.00 0.00 H new ATOM 0 HG LEU A 15 21.092 11.136 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.264 13.013 4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.133 11.479 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.731 12.659 3.324 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.997 13.404 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.465 13.050 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.964 12.149 0.888 1.00 0.00 H new ATOM 218 N ASP A 16 20.092 8.904 2.344 1.00 0.00 N ATOM 219 CA ASP A 16 18.878 8.293 1.729 1.00 0.00 C ATOM 220 C ASP A 16 19.090 8.115 0.223 1.00 0.00 C ATOM 221 O ASP A 16 19.063 7.018 -0.296 1.00 0.00 O ATOM 222 CB ASP A 16 17.738 9.276 2.000 1.00 0.00 C ATOM 223 CG ASP A 16 18.240 10.720 1.895 1.00 0.00 C ATOM 224 OD1 ASP A 16 18.480 11.163 0.784 1.00 0.00 O ATOM 225 OD2 ASP A 16 18.375 11.356 2.928 1.00 0.00 O ATOM 0 H ASP A 16 19.913 9.658 3.007 1.00 0.00 H new ATOM 0 HA ASP A 16 18.660 7.309 2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 16 16.931 9.112 1.286 1.00 0.00 H new ATOM 0 HB3 ASP A 16 17.326 9.099 2.993 1.00 0.00 H new ATOM 230 N PHE A 17 19.307 9.188 -0.481 1.00 0.00 N ATOM 231 CA PHE A 17 19.528 9.082 -1.952 1.00 0.00 C ATOM 232 C PHE A 17 20.472 7.915 -2.262 1.00 0.00 C ATOM 233 O PHE A 17 20.129 7.004 -2.989 1.00 0.00 O ATOM 234 CB PHE A 17 20.163 10.411 -2.351 1.00 0.00 C ATOM 235 CG PHE A 17 20.778 10.288 -3.726 1.00 0.00 C ATOM 236 CD1 PHE A 17 19.982 10.455 -4.865 1.00 0.00 C ATOM 237 CD2 PHE A 17 22.143 10.008 -3.860 1.00 0.00 C ATOM 238 CE1 PHE A 17 20.552 10.342 -6.139 1.00 0.00 C ATOM 239 CE2 PHE A 17 22.712 9.894 -5.134 1.00 0.00 C ATOM 240 CZ PHE A 17 21.917 10.062 -6.273 1.00 0.00 C ATOM 0 H PHE A 17 19.341 10.135 -0.104 1.00 0.00 H new ATOM 0 HA PHE A 17 18.604 8.893 -2.498 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.411 11.200 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.925 10.694 -1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.929 10.671 -4.761 1.00 0.00 H new ATOM 0 HD2 PHE A 17 22.757 9.880 -2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.938 10.471 -7.018 1.00 0.00 H new ATOM 0 HE2 PHE A 17 23.765 9.676 -5.238 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.357 9.976 -7.256 1.00 0.00 H new ATOM 250 N ASN A 18 21.656 7.935 -1.712 1.00 0.00 N ATOM 251 CA ASN A 18 22.621 6.824 -1.972 1.00 0.00 C ATOM 252 C ASN A 18 22.183 5.565 -1.219 1.00 0.00 C ATOM 253 O ASN A 18 22.700 4.486 -1.432 1.00 0.00 O ATOM 254 CB ASN A 18 23.962 7.327 -1.435 1.00 0.00 C ATOM 255 CG ASN A 18 24.640 8.200 -2.492 1.00 0.00 C ATOM 256 OD1 ASN A 18 24.879 9.370 -2.267 1.00 0.00 O ATOM 257 ND2 ASN A 18 24.963 7.678 -3.643 1.00 0.00 N ATOM 0 H ASN A 18 21.998 8.671 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 18 22.678 6.564 -3.029 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.808 7.899 -0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.603 6.483 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 18 25.416 8.252 -4.354 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.762 6.696 -3.832 1.00 0.00 H new ATOM 264 N LEU A 19 21.235 5.703 -0.336 1.00 0.00 N ATOM 265 CA LEU A 19 20.752 4.530 0.445 1.00 0.00 C ATOM 266 C LEU A 19 19.762 3.717 -0.398 1.00 0.00 C ATOM 267 O LEU A 19 19.745 2.503 -0.354 1.00 0.00 O ATOM 268 CB LEU A 19 20.092 5.166 1.682 1.00 0.00 C ATOM 269 CG LEU A 19 18.835 4.402 2.131 1.00 0.00 C ATOM 270 CD1 LEU A 19 17.683 4.646 1.152 1.00 0.00 C ATOM 271 CD2 LEU A 19 19.137 2.902 2.206 1.00 0.00 C ATOM 0 H LEU A 19 20.770 6.585 -0.120 1.00 0.00 H new ATOM 0 HA LEU A 19 21.537 3.829 0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.810 5.192 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 19 19.826 6.199 1.458 1.00 0.00 H new ATOM 0 HG LEU A 19 18.542 4.763 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.801 4.098 1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 19 17.456 5.711 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.971 4.302 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 19 18.243 2.366 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.444 2.543 1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 19 19.939 2.728 2.923 1.00 0.00 H new ATOM 283 N LYS A 20 18.941 4.378 -1.167 1.00 0.00 N ATOM 284 CA LYS A 20 17.959 3.641 -2.011 1.00 0.00 C ATOM 285 C LYS A 20 18.633 3.167 -3.298 1.00 0.00 C ATOM 286 O LYS A 20 18.333 2.109 -3.816 1.00 0.00 O ATOM 287 CB LYS A 20 16.858 4.656 -2.320 1.00 0.00 C ATOM 288 CG LYS A 20 15.543 3.920 -2.585 1.00 0.00 C ATOM 289 CD LYS A 20 14.575 4.851 -3.317 1.00 0.00 C ATOM 290 CE LYS A 20 13.239 4.136 -3.529 1.00 0.00 C ATOM 291 NZ LYS A 20 12.431 5.071 -4.360 1.00 0.00 N ATOM 0 H LYS A 20 18.908 5.394 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 20 17.563 2.756 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 20 16.739 5.345 -1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.134 5.254 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.728 3.027 -3.183 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.104 3.588 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.424 5.763 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.996 5.149 -4.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.378 3.180 -4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.748 3.927 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.499 4.651 -4.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.309 5.970 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.920 5.246 -5.261 1.00 0.00 H new ATOM 305 N THR A 21 19.551 3.937 -3.812 1.00 0.00 N ATOM 306 CA THR A 21 20.253 3.527 -5.054 1.00 0.00 C ATOM 307 C THR A 21 21.010 2.220 -4.800 1.00 0.00 C ATOM 308 O THR A 21 21.387 1.519 -5.718 1.00 0.00 O ATOM 309 CB THR A 21 21.212 4.687 -5.346 1.00 0.00 C ATOM 310 OG1 THR A 21 20.540 5.667 -6.125 1.00 0.00 O ATOM 311 CG2 THR A 21 22.435 4.183 -6.110 1.00 0.00 C ATOM 0 H THR A 21 19.844 4.833 -3.423 1.00 0.00 H new ATOM 0 HA THR A 21 19.584 3.341 -5.894 1.00 0.00 H new ATOM 0 HB THR A 21 21.540 5.123 -4.402 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.150 6.411 -6.312 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.108 5.017 -6.311 1.00 0.00 H new ATOM 0 HG22 THR A 21 22.954 3.434 -5.512 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.117 3.738 -7.053 1.00 0.00 H new ATOM 319 N HIS A 22 21.230 1.889 -3.557 1.00 0.00 N ATOM 320 CA HIS A 22 21.958 0.629 -3.239 1.00 0.00 C ATOM 321 C HIS A 22 20.969 -0.497 -2.944 1.00 0.00 C ATOM 322 O HIS A 22 20.852 -1.443 -3.694 1.00 0.00 O ATOM 323 CB HIS A 22 22.780 0.938 -1.990 1.00 0.00 C ATOM 324 CG HIS A 22 23.349 -0.342 -1.453 1.00 0.00 C ATOM 325 ND1 HIS A 22 24.628 -0.764 -1.767 1.00 0.00 N ATOM 326 CD2 HIS A 22 22.821 -1.315 -0.641 1.00 0.00 C ATOM 327 CE1 HIS A 22 24.826 -1.947 -1.157 1.00 0.00 C ATOM 328 NE2 HIS A 22 23.758 -2.325 -0.457 1.00 0.00 N ATOM 0 H HIS A 22 20.937 2.437 -2.748 1.00 0.00 H new ATOM 0 HA HIS A 22 22.582 0.304 -4.072 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.582 1.636 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.155 1.418 -1.237 1.00 0.00 H new ATOM 0 HD1 HIS A 22 25.299 -0.269 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.830 -1.298 -0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.739 -2.520 -1.227 1.00 0.00 H new ATOM 336 N VAL A 23 20.258 -0.405 -1.853 1.00 0.00 N ATOM 337 CA VAL A 23 19.281 -1.481 -1.511 1.00 0.00 C ATOM 338 C VAL A 23 18.520 -1.932 -2.764 1.00 0.00 C ATOM 339 O VAL A 23 18.041 -3.046 -2.842 1.00 0.00 O ATOM 340 CB VAL A 23 18.327 -0.848 -0.500 1.00 0.00 C ATOM 341 CG1 VAL A 23 19.120 -0.364 0.715 1.00 0.00 C ATOM 342 CG2 VAL A 23 17.612 0.339 -1.148 1.00 0.00 C ATOM 0 H VAL A 23 20.310 0.365 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 23 19.772 -2.366 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 23 17.591 -1.587 -0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.440 0.088 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.630 -1.209 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 23 19.856 0.375 0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 23 16.931 0.791 -0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 23 18.348 1.078 -1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 23 17.047 -0.005 -2.014 1.00 0.00 H new ATOM 352 N LYS A 24 18.404 -1.075 -3.743 1.00 0.00 N ATOM 353 CA LYS A 24 17.675 -1.452 -4.989 1.00 0.00 C ATOM 354 C LYS A 24 18.015 -2.886 -5.407 1.00 0.00 C ATOM 355 O LYS A 24 17.231 -3.548 -6.054 1.00 0.00 O ATOM 356 CB LYS A 24 18.156 -0.457 -6.046 1.00 0.00 C ATOM 357 CG LYS A 24 16.957 0.066 -6.839 1.00 0.00 C ATOM 358 CD LYS A 24 17.119 -0.305 -8.314 1.00 0.00 C ATOM 359 CE LYS A 24 15.746 -0.607 -8.919 1.00 0.00 C ATOM 360 NZ LYS A 24 16.027 -1.018 -10.323 1.00 0.00 N ATOM 0 H LYS A 24 18.783 -0.128 -3.734 1.00 0.00 H new ATOM 0 HA LYS A 24 16.594 -1.417 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.679 0.372 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.867 -0.939 -6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.034 -0.359 -6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.881 1.148 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.595 0.513 -8.855 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.770 -1.174 -8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.238 -1.400 -8.370 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.098 0.269 -8.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.133 -1.242 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.505 -0.241 -10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.640 -1.858 -10.323 1.00 0.00 H new ATOM 374 N ILE A 25 19.169 -3.380 -5.042 1.00 0.00 N ATOM 375 CA ILE A 25 19.524 -4.780 -5.424 1.00 0.00 C ATOM 376 C ILE A 25 18.778 -5.754 -4.519 1.00 0.00 C ATOM 377 O ILE A 25 17.999 -6.569 -4.971 1.00 0.00 O ATOM 378 CB ILE A 25 21.023 -4.909 -5.197 1.00 0.00 C ATOM 379 CG1 ILE A 25 21.744 -3.686 -5.762 1.00 0.00 C ATOM 380 CG2 ILE A 25 21.534 -6.168 -5.897 1.00 0.00 C ATOM 381 CD1 ILE A 25 22.580 -3.046 -4.657 1.00 0.00 C ATOM 0 H ILE A 25 19.875 -2.881 -4.501 1.00 0.00 H new ATOM 0 HA ILE A 25 19.257 -5.001 -6.457 1.00 0.00 H new ATOM 0 HB ILE A 25 21.219 -4.976 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 25 22.383 -3.978 -6.596 1.00 0.00 H new ATOM 0 HG13 ILE A 25 21.021 -2.969 -6.150 1.00 0.00 H new ATOM 0 HG21 ILE A 25 22.608 -6.263 -5.736 1.00 0.00 H new ATOM 0 HG22 ILE A 25 21.027 -7.042 -5.489 1.00 0.00 H new ATOM 0 HG23 ILE A 25 21.332 -6.097 -6.966 1.00 0.00 H new ATOM 0 HD11 ILE A 25 23.098 -2.172 -5.052 1.00 0.00 H new ATOM 0 HD12 ILE A 25 21.929 -2.742 -3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 25 23.311 -3.766 -4.291 1.00 0.00 H new ATOM 393 N HIS A 26 18.995 -5.661 -3.237 1.00 0.00 N ATOM 394 CA HIS A 26 18.277 -6.569 -2.302 1.00 0.00 C ATOM 395 C HIS A 26 16.787 -6.498 -2.613 1.00 0.00 C ATOM 396 O HIS A 26 16.032 -7.409 -2.338 1.00 0.00 O ATOM 397 CB HIS A 26 18.570 -6.029 -0.900 1.00 0.00 C ATOM 398 CG HIS A 26 20.041 -5.740 -0.772 1.00 0.00 C ATOM 399 ND1 HIS A 26 20.988 -6.359 -1.576 1.00 0.00 N ATOM 400 CD2 HIS A 26 20.742 -4.892 0.048 1.00 0.00 C ATOM 401 CE1 HIS A 26 22.194 -5.876 -1.225 1.00 0.00 C ATOM 402 NE2 HIS A 26 22.101 -4.984 -0.242 1.00 0.00 N ATOM 0 H HIS A 26 19.635 -4.999 -2.798 1.00 0.00 H new ATOM 0 HA HIS A 26 18.590 -7.609 -2.388 1.00 0.00 H new ATOM 0 HB2 HIS A 26 17.993 -5.122 -0.720 1.00 0.00 H new ATOM 0 HB3 HIS A 26 18.264 -6.756 -0.147 1.00 0.00 H new ATOM 0 HD1 HIS A 26 20.804 -7.053 -2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.307 -4.252 0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 26 23.124 -6.176 -1.685 1.00 0.00 H new ATOM 410 N THR A 27 16.369 -5.416 -3.209 1.00 0.00 N ATOM 411 CA THR A 27 14.937 -5.268 -3.571 1.00 0.00 C ATOM 412 C THR A 27 14.762 -5.537 -5.066 1.00 0.00 C ATOM 413 O THR A 27 13.671 -5.787 -5.539 1.00 0.00 O ATOM 414 CB THR A 27 14.588 -3.816 -3.238 1.00 0.00 C ATOM 415 OG1 THR A 27 15.529 -2.951 -3.856 1.00 0.00 O ATOM 416 CG2 THR A 27 14.624 -3.615 -1.722 1.00 0.00 C ATOM 0 H THR A 27 16.963 -4.626 -3.461 1.00 0.00 H new ATOM 0 HA THR A 27 14.292 -5.966 -3.036 1.00 0.00 H new ATOM 0 HB THR A 27 13.588 -3.588 -3.608 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.360 -2.947 -3.336 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.375 -2.580 -1.486 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.900 -4.279 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.622 -3.842 -1.348 1.00 0.00 H new ATOM 424 N GLY A 28 15.833 -5.487 -5.817 1.00 0.00 N ATOM 425 CA GLY A 28 15.726 -5.740 -7.282 1.00 0.00 C ATOM 426 C GLY A 28 17.126 -5.895 -7.877 1.00 0.00 C ATOM 427 O GLY A 28 17.642 -7.001 -7.849 1.00 0.00 O ATOM 428 OXT GLY A 28 17.660 -4.906 -8.352 1.00 0.00 O ATOM 0 H GLY A 28 16.773 -5.282 -5.478 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.140 -6.641 -7.464 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.203 -4.916 -7.767 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 23.628 -4.014 0.593 1.00 0.00 ZN