USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 Single : A 1 LYS N :NH3+ -122:sc= 0.0348 (180deg=-0.654) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.092) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.238) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.781 -13.766 18.777 1.00 0.00 N ATOM 2 CA LYS A 1 -0.220 -12.957 18.023 1.00 0.00 C ATOM 3 C LYS A 1 0.459 -12.238 16.854 1.00 0.00 C ATOM 4 O LYS A 1 1.605 -12.493 16.540 1.00 0.00 O ATOM 5 CB LYS A 1 -0.763 -11.951 19.039 1.00 0.00 C ATOM 6 CG LYS A 1 0.283 -10.863 19.296 1.00 0.00 C ATOM 7 CD LYS A 1 -0.156 -10.004 20.482 1.00 0.00 C ATOM 8 CE LYS A 1 -0.498 -8.593 19.994 1.00 0.00 C ATOM 9 NZ LYS A 1 0.723 -7.777 20.262 1.00 0.00 N ATOM 0 H1 LYS A 1 0.485 -14.763 18.787 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.710 -13.685 18.317 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.847 -13.415 19.754 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.015 -13.569 17.598 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.684 -11.503 18.665 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.011 -12.459 19.971 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.253 -11.317 19.501 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.403 -10.242 18.408 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.023 -10.452 20.968 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.639 -9.960 21.226 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.746 -8.593 18.933 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.363 -8.193 20.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.561 -6.797 19.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.931 -7.788 21.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.529 -8.176 19.740 1.00 0.00 H new ATOM 25 N LEU A 2 -0.238 -11.344 16.208 1.00 0.00 N ATOM 26 CA LEU A 2 0.371 -10.614 15.058 1.00 0.00 C ATOM 27 C LEU A 2 -0.617 -9.587 14.497 1.00 0.00 C ATOM 28 O LEU A 2 -1.616 -9.936 13.901 1.00 0.00 O ATOM 29 CB LEU A 2 0.668 -11.694 14.019 1.00 0.00 C ATOM 30 CG LEU A 2 1.675 -11.163 13.000 1.00 0.00 C ATOM 31 CD1 LEU A 2 3.059 -11.080 13.647 1.00 0.00 C ATOM 32 CD2 LEU A 2 1.730 -12.111 11.801 1.00 0.00 C ATOM 0 H LEU A 2 -1.201 -11.087 16.425 1.00 0.00 H new ATOM 0 HA LEU A 2 1.268 -10.065 15.346 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.065 -12.584 14.508 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.252 -11.991 13.515 1.00 0.00 H new ATOM 0 HG LEU A 2 1.369 -10.171 12.668 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.778 -10.701 12.921 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.020 -10.407 14.504 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.366 -12.072 13.978 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.448 -11.735 11.072 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.037 -13.102 12.135 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.744 -12.173 11.341 1.00 0.00 H new ATOM 44 N LYS A 3 -0.345 -8.323 14.680 1.00 0.00 N ATOM 45 CA LYS A 3 -1.273 -7.281 14.153 1.00 0.00 C ATOM 46 C LYS A 3 -0.512 -5.982 13.869 1.00 0.00 C ATOM 47 O LYS A 3 -1.074 -4.906 13.895 1.00 0.00 O ATOM 48 CB LYS A 3 -2.302 -7.070 15.264 1.00 0.00 C ATOM 49 CG LYS A 3 -3.630 -7.711 14.856 1.00 0.00 C ATOM 50 CD LYS A 3 -4.174 -8.543 16.019 1.00 0.00 C ATOM 51 CE LYS A 3 -5.705 -8.504 16.005 1.00 0.00 C ATOM 52 NZ LYS A 3 -6.134 -9.733 16.733 1.00 0.00 N ATOM 0 H LYS A 3 0.476 -7.968 15.170 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.740 -7.582 13.215 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.944 -7.510 16.195 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.441 -6.005 15.448 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.349 -6.939 14.580 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.487 -8.342 13.979 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.825 -9.573 15.937 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.799 -8.153 16.965 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.081 -7.605 16.494 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.089 -8.496 14.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.173 -9.774 16.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.769 -10.573 16.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.760 -9.710 17.703 1.00 0.00 H new ATOM 66 N LEU A 4 0.760 -6.073 13.597 1.00 0.00 N ATOM 67 CA LEU A 4 1.549 -4.841 13.310 1.00 0.00 C ATOM 68 C LEU A 4 2.045 -4.861 11.862 1.00 0.00 C ATOM 69 O LEU A 4 2.922 -4.108 11.484 1.00 0.00 O ATOM 70 CB LEU A 4 2.726 -4.889 14.284 1.00 0.00 C ATOM 71 CG LEU A 4 2.223 -4.629 15.703 1.00 0.00 C ATOM 72 CD1 LEU A 4 1.820 -5.953 16.351 1.00 0.00 C ATOM 73 CD2 LEU A 4 3.336 -3.977 16.527 1.00 0.00 C ATOM 0 H LEU A 4 1.287 -6.945 13.561 1.00 0.00 H new ATOM 0 HA LEU A 4 0.960 -3.932 13.431 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.215 -5.862 14.233 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.471 -4.143 14.008 1.00 0.00 H new ATOM 0 HG LEU A 4 1.360 -3.964 15.666 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.461 -5.768 17.363 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.028 -6.419 15.765 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.683 -6.618 16.388 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.978 -3.791 17.540 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.199 -4.642 16.564 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.625 -3.033 16.065 1.00 0.00 H new ATOM 85 N PHE A 5 1.489 -5.718 11.051 1.00 0.00 N ATOM 86 CA PHE A 5 1.925 -5.791 9.627 1.00 0.00 C ATOM 87 C PHE A 5 0.938 -5.044 8.735 1.00 0.00 C ATOM 88 O PHE A 5 1.281 -4.536 7.688 1.00 0.00 O ATOM 89 CB PHE A 5 1.918 -7.280 9.293 1.00 0.00 C ATOM 90 CG PHE A 5 3.317 -7.837 9.424 1.00 0.00 C ATOM 91 CD1 PHE A 5 4.295 -7.504 8.480 1.00 0.00 C ATOM 92 CD2 PHE A 5 3.632 -8.687 10.489 1.00 0.00 C ATOM 93 CE1 PHE A 5 5.591 -8.022 8.602 1.00 0.00 C ATOM 94 CE2 PHE A 5 4.927 -9.205 10.613 1.00 0.00 C ATOM 95 CZ PHE A 5 5.906 -8.873 9.670 1.00 0.00 C ATOM 0 H PHE A 5 0.751 -6.372 11.313 1.00 0.00 H new ATOM 0 HA PHE A 5 2.904 -5.338 9.470 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.241 -7.810 9.963 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.548 -7.434 8.279 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.051 -6.848 7.658 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.876 -8.944 11.216 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.346 -7.766 7.874 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.170 -9.861 11.436 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.905 -9.273 9.765 1.00 0.00 H new ATOM 105 N LYS A 6 -0.287 -4.988 9.151 1.00 0.00 N ATOM 106 CA LYS A 6 -1.330 -4.288 8.347 1.00 0.00 C ATOM 107 C LYS A 6 -0.781 -2.981 7.762 1.00 0.00 C ATOM 108 O LYS A 6 -1.221 -2.525 6.725 1.00 0.00 O ATOM 109 CB LYS A 6 -2.458 -3.994 9.337 1.00 0.00 C ATOM 110 CG LYS A 6 -3.605 -4.980 9.111 1.00 0.00 C ATOM 111 CD LYS A 6 -4.289 -5.281 10.445 1.00 0.00 C ATOM 112 CE LYS A 6 -5.169 -6.524 10.298 1.00 0.00 C ATOM 113 NZ LYS A 6 -6.293 -6.318 11.253 1.00 0.00 N ATOM 0 H LYS A 6 -0.621 -5.400 10.023 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.665 -4.891 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.090 -4.077 10.359 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.813 -2.971 9.208 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.325 -4.562 8.407 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.225 -5.901 8.669 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.541 -5.442 11.221 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.894 -4.429 10.756 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.534 -6.630 9.276 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.613 -7.431 10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.940 -7.131 11.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.916 -6.227 12.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.809 -5.451 11.000 1.00 0.00 H new ATOM 127 N LYS A 7 0.168 -2.371 8.418 1.00 0.00 N ATOM 128 CA LYS A 7 0.728 -1.092 7.892 1.00 0.00 C ATOM 129 C LYS A 7 1.770 -1.362 6.801 1.00 0.00 C ATOM 130 O LYS A 7 2.421 -0.458 6.316 1.00 0.00 O ATOM 131 CB LYS A 7 1.373 -0.411 9.100 1.00 0.00 C ATOM 132 CG LYS A 7 1.127 1.097 9.018 1.00 0.00 C ATOM 133 CD LYS A 7 1.806 1.798 10.197 1.00 0.00 C ATOM 134 CE LYS A 7 1.406 3.275 10.206 1.00 0.00 C ATOM 135 NZ LYS A 7 2.359 3.931 11.143 1.00 0.00 N ATOM 0 H LYS A 7 0.579 -2.700 9.292 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.041 -0.469 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.955 -0.810 10.024 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.443 -0.616 9.120 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.516 1.488 8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.056 1.301 9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.513 1.324 11.134 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.889 1.703 10.117 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.474 3.708 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.376 3.402 10.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.146 4.947 11.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.267 3.504 12.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.331 3.800 10.797 1.00 0.00 H new ATOM 149 N ILE A 8 1.928 -2.595 6.405 1.00 0.00 N ATOM 150 CA ILE A 8 2.921 -2.913 5.338 1.00 0.00 C ATOM 151 C ILE A 8 2.191 -3.307 4.051 1.00 0.00 C ATOM 152 O ILE A 8 2.796 -3.517 3.020 1.00 0.00 O ATOM 153 CB ILE A 8 3.729 -4.092 5.877 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.477 -3.643 7.155 1.00 0.00 C ATOM 155 CG2 ILE A 8 4.706 -4.565 4.791 1.00 0.00 C ATOM 156 CD1 ILE A 8 5.993 -3.860 7.029 1.00 0.00 C ATOM 0 H ILE A 8 1.414 -3.395 6.773 1.00 0.00 H new ATOM 0 HA ILE A 8 3.560 -2.063 5.101 1.00 0.00 H new ATOM 0 HB ILE A 8 3.076 -4.925 6.136 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.274 -2.589 7.344 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.099 -4.199 8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.288 -5.407 5.167 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.147 -4.875 3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.378 -3.749 4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.485 -3.533 7.945 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.197 -4.918 6.865 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.374 -3.283 6.187 1.00 0.00 H new ATOM 168 N GLY A 9 0.889 -3.402 4.108 1.00 0.00 N ATOM 169 CA GLY A 9 0.113 -3.774 2.896 1.00 0.00 C ATOM 170 C GLY A 9 -0.757 -2.590 2.475 1.00 0.00 C ATOM 171 O GLY A 9 -1.968 -2.678 2.435 1.00 0.00 O ATOM 0 H GLY A 9 0.331 -3.237 4.946 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.789 -4.050 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.510 -4.644 3.101 1.00 0.00 H new ATOM 175 N ILE A 10 -0.148 -1.480 2.159 1.00 0.00 N ATOM 176 CA ILE A 10 -0.939 -0.288 1.738 1.00 0.00 C ATOM 177 C ILE A 10 -2.009 -0.698 0.724 1.00 0.00 C ATOM 178 O ILE A 10 -3.012 -0.031 0.559 1.00 0.00 O ATOM 179 CB ILE A 10 0.078 0.654 1.092 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.086 1.111 2.148 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.646 1.872 0.517 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.147 2.000 1.496 1.00 0.00 C ATOM 0 H ILE A 10 0.863 -1.347 2.174 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.456 0.182 2.574 1.00 0.00 H new ATOM 0 HB ILE A 10 0.600 0.132 0.290 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.575 1.659 2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.558 0.246 2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.080 2.543 0.057 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.366 1.546 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.168 2.396 1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.864 2.324 2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.666 1.437 0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.668 2.873 1.052 1.00 0.00 H new ATOM 194 N GLY A 11 -1.802 -1.790 0.042 1.00 0.00 N ATOM 195 CA GLY A 11 -2.805 -2.244 -0.962 1.00 0.00 C ATOM 196 C GLY A 11 -4.137 -2.524 -0.265 1.00 0.00 C ATOM 197 O GLY A 11 -5.144 -1.912 -0.564 1.00 0.00 O ATOM 0 H GLY A 11 -0.981 -2.388 0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.938 -1.481 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.450 -3.143 -1.465 1.00 0.00 H new ATOM 201 N LYS A 12 -4.154 -3.444 0.660 1.00 0.00 N ATOM 202 CA LYS A 12 -5.426 -3.760 1.373 1.00 0.00 C ATOM 203 C LYS A 12 -5.985 -2.497 2.037 1.00 0.00 C ATOM 204 O LYS A 12 -7.176 -2.366 2.235 1.00 0.00 O ATOM 205 CB LYS A 12 -5.048 -4.801 2.428 1.00 0.00 C ATOM 206 CG LYS A 12 -6.046 -5.960 2.382 1.00 0.00 C ATOM 207 CD LYS A 12 -7.423 -5.468 2.832 1.00 0.00 C ATOM 208 CE LYS A 12 -7.488 -5.462 4.363 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.809 -6.867 4.749 1.00 0.00 N ATOM 0 H LYS A 12 -3.344 -3.990 0.953 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.196 -4.132 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.038 -5.169 2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.048 -4.347 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.105 -6.363 1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.709 -6.770 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.607 -4.466 2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.202 -6.114 2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.540 -5.142 4.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.251 -4.771 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.705 -6.886 5.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.898 -7.451 3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.047 -7.245 5.348 1.00 0.00 H new ATOM 223 N PHE A 13 -5.134 -1.568 2.379 1.00 0.00 N ATOM 224 CA PHE A 13 -5.620 -0.316 3.026 1.00 0.00 C ATOM 225 C PHE A 13 -6.238 0.612 1.978 1.00 0.00 C ATOM 226 O PHE A 13 -7.261 1.228 2.207 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.326 3.644 1.00 0.00 C ATOM 228 CG PHE A 13 -4.563 0.440 5.138 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.318 -0.667 5.959 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.980 1.651 5.702 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.492 -0.563 7.343 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.155 1.755 7.087 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.910 0.648 7.908 1.00 0.00 C ATOM 0 H PHE A 13 -4.125 -1.622 2.239 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.389 -0.511 3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.495 -0.274 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.210 1.312 3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.995 -1.601 5.524 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.167 2.506 5.069 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.304 -1.417 7.976 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.479 2.689 7.522 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.043 0.728 8.977 1.00 0.00 H new ATOM 243 N LEU A 14 -5.628 0.717 0.829 1.00 0.00 N ATOM 244 CA LEU A 14 -6.186 1.604 -0.233 1.00 0.00 C ATOM 245 C LEU A 14 -7.460 0.989 -0.814 1.00 0.00 C ATOM 246 O LEU A 14 -8.473 1.647 -0.951 1.00 0.00 O ATOM 247 CB LEU A 14 -5.098 1.687 -1.303 1.00 0.00 C ATOM 248 CG LEU A 14 -5.533 2.669 -2.393 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.532 4.091 -1.830 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.558 2.587 -3.570 1.00 0.00 C ATOM 0 H LEU A 14 -4.768 0.228 0.579 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.450 2.589 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.158 2.013 -0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.921 0.702 -1.735 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.537 2.414 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.842 4.790 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.225 4.151 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.528 4.347 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.867 3.286 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.555 2.843 -3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.558 1.574 -3.972 1.00 0.00 H new ATOM 262 N HIS A 15 -7.420 -0.271 -1.151 1.00 0.00 N ATOM 263 CA HIS A 15 -8.628 -0.928 -1.718 1.00 0.00 C ATOM 264 C HIS A 15 -9.775 -0.838 -0.723 1.00 0.00 C ATOM 265 O HIS A 15 -10.875 -0.436 -1.046 1.00 0.00 O ATOM 266 CB HIS A 15 -8.212 -2.381 -1.927 1.00 0.00 C ATOM 267 CG HIS A 15 -9.037 -2.986 -3.029 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.394 -3.230 -2.889 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.710 -3.400 -4.297 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.830 -3.767 -4.043 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.844 -3.893 -4.935 1.00 0.00 N ATOM 0 H HIS A 15 -6.602 -0.873 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.969 -0.463 -2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.153 -2.434 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.348 -2.946 -1.005 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.723 -3.350 -4.733 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.853 -4.061 -4.226 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.908 -4.270 -5.881 1.00 0.00 H new ATOM 279 N SER A 16 -9.510 -1.205 0.489 1.00 0.00 N ATOM 280 CA SER A 16 -10.563 -1.148 1.541 1.00 0.00 C ATOM 281 C SER A 16 -11.106 0.275 1.653 1.00 0.00 C ATOM 282 O SER A 16 -12.164 0.510 2.200 1.00 0.00 O ATOM 283 CB SER A 16 -9.861 -1.562 2.834 1.00 0.00 C ATOM 284 OG SER A 16 -10.551 -1.002 3.942 1.00 0.00 O ATOM 0 H SER A 16 -8.602 -1.546 0.805 1.00 0.00 H new ATOM 0 HA SER A 16 -11.409 -1.798 1.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.837 -2.649 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.826 -1.220 2.825 1.00 0.00 H new ATOM 0 HG SER A 16 -10.104 -1.267 4.773 1.00 0.00 H new ATOM 290 N ALA A 17 -10.385 1.221 1.131 1.00 0.00 N ATOM 291 CA ALA A 17 -10.851 2.636 1.192 1.00 0.00 C ATOM 292 C ALA A 17 -11.896 2.883 0.103 1.00 0.00 C ATOM 293 O ALA A 17 -12.841 3.623 0.292 1.00 0.00 O ATOM 294 CB ALA A 17 -9.599 3.480 0.944 1.00 0.00 C ATOM 0 H ALA A 17 -9.490 1.079 0.663 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.317 2.882 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.861 4.538 0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.859 3.268 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.184 3.236 -0.034 1.00 0.00 H new ATOM 300 N LYS A 18 -11.738 2.262 -1.035 1.00 0.00 N ATOM 301 CA LYS A 18 -12.729 2.456 -2.135 1.00 0.00 C ATOM 302 C LYS A 18 -14.032 1.738 -1.792 1.00 0.00 C ATOM 303 O LYS A 18 -15.090 2.060 -2.296 1.00 0.00 O ATOM 304 CB LYS A 18 -12.083 1.832 -3.373 1.00 0.00 C ATOM 305 CG LYS A 18 -10.613 2.249 -3.454 1.00 0.00 C ATOM 306 CD LYS A 18 -10.166 2.255 -4.917 1.00 0.00 C ATOM 307 CE LYS A 18 -9.558 0.897 -5.272 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.571 0.848 -6.760 1.00 0.00 N ATOM 0 H LYS A 18 -10.967 1.630 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.971 3.507 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.161 0.746 -3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.612 2.152 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.480 3.239 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.996 1.561 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.015 2.466 -5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.435 3.047 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.544 0.804 -4.883 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.140 0.080 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.168 -0.056 -7.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.550 0.932 -7.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.004 1.633 -7.138 1.00 0.00 H new ATOM 322 N LYS A 19 -13.956 0.770 -0.930 1.00 0.00 N ATOM 323 CA LYS A 19 -15.177 0.015 -0.531 1.00 0.00 C ATOM 324 C LYS A 19 -15.427 0.187 0.970 1.00 0.00 C ATOM 325 O LYS A 19 -16.392 -0.314 1.510 1.00 0.00 O ATOM 326 CB LYS A 19 -14.864 -1.445 -0.859 1.00 0.00 C ATOM 327 CG LYS A 19 -16.130 -2.142 -1.362 1.00 0.00 C ATOM 328 CD LYS A 19 -15.914 -2.619 -2.800 1.00 0.00 C ATOM 329 CE LYS A 19 -17.250 -2.615 -3.545 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.053 -3.689 -2.897 1.00 0.00 N ATOM 0 H LYS A 19 -13.094 0.464 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.071 0.364 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.082 -1.498 -1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.484 -1.954 0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.371 -2.989 -0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.977 -1.457 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.201 -1.969 -3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.488 -3.622 -2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.745 -1.647 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.110 -2.813 -4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.859 -3.936 -3.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.457 -4.529 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.405 -3.353 -1.978 1.00 0.00 H new ATOM 344 N PHE A 20 -14.559 0.893 1.645 1.00 0.00 N ATOM 345 CA PHE A 20 -14.738 1.099 3.110 1.00 0.00 C ATOM 346 C PHE A 20 -13.950 2.330 3.568 1.00 0.00 C ATOM 347 O PHE A 20 -13.687 2.501 4.741 1.00 0.00 O ATOM 348 CB PHE A 20 -14.175 -0.168 3.755 1.00 0.00 C ATOM 349 CG PHE A 20 -14.928 -0.464 5.029 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.325 -0.373 5.053 1.00 0.00 C ATOM 351 CD2 PHE A 20 -14.230 -0.831 6.185 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.024 -0.649 6.234 1.00 0.00 C ATOM 353 CE2 PHE A 20 -14.929 -1.107 7.367 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.326 -1.016 7.391 1.00 0.00 C ATOM 0 H PHE A 20 -13.733 1.336 1.243 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.780 1.268 3.382 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.261 -1.008 3.066 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.114 -0.039 3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.863 -0.090 4.160 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.152 -0.901 6.166 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.102 -0.579 6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.391 -1.390 8.259 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.865 -1.229 8.302 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.554 3.201 2.680 1.00 0.00 N TER 367 NH2 A 21