USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 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 Set 1.1: A 12 LYS NZ :NH3+ -160:sc= 0.256 (180deg=-0.557) USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0.494 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= -0.877 (180deg=-1.41) USER MOD Single : A 5 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -143:sc= -0.578 (180deg=-2.08!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 -3.788 12.161 2.871 1.00 0.00 N ATOM 14 CA LEU A 2 -4.498 10.932 3.223 1.00 0.00 C ATOM 15 C LEU A 2 -4.391 9.886 2.123 1.00 0.00 C ATOM 16 O LEU A 2 -4.486 8.687 2.375 1.00 0.00 O ATOM 17 CB LEU A 2 -5.970 11.230 3.479 1.00 0.00 C ATOM 18 CG LEU A 2 -6.658 12.032 2.377 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.147 11.728 2.350 1.00 0.00 C ATOM 20 CD2 LEU A 2 -6.420 13.522 2.572 1.00 0.00 C ATOM 0 HA LEU A 2 -4.032 10.536 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.501 10.287 3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.058 11.777 4.417 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.229 11.739 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.622 12.308 1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.298 10.665 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.590 11.993 3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.918 14.077 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.821 13.831 3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.350 13.727 2.542 1.00 0.00 H new ATOM 32 N TYR A 3 -4.221 10.340 0.901 1.00 0.00 N ATOM 33 CA TYR A 3 -4.126 9.431 -0.224 1.00 0.00 C ATOM 34 C TYR A 3 -2.774 8.750 -0.272 1.00 0.00 C ATOM 35 O TYR A 3 -2.570 7.773 -0.994 1.00 0.00 O ATOM 36 CB TYR A 3 -4.432 10.193 -1.509 1.00 0.00 C ATOM 37 CG TYR A 3 -5.829 10.768 -1.503 1.00 0.00 C ATOM 38 CD1 TYR A 3 -6.745 10.358 -0.544 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.239 11.698 -2.445 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.020 10.848 -0.518 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.525 12.200 -2.428 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.415 11.770 -1.463 1.00 0.00 C ATOM 43 OH TYR A 3 -9.698 12.267 -1.444 1.00 0.00 O ATOM 0 H TYR A 3 -4.146 11.328 0.660 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.862 8.635 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.708 10.998 -1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.318 9.525 -2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.443 9.635 0.199 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.545 12.034 -3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.715 10.515 0.239 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.834 12.926 -3.166 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.812 12.907 -2.177 1.00 0.00 H new ATOM 53 N LYS A 4 -1.880 9.231 0.563 1.00 0.00 N ATOM 54 CA LYS A 4 -0.567 8.649 0.689 1.00 0.00 C ATOM 55 C LYS A 4 -0.675 7.501 1.669 1.00 0.00 C ATOM 56 O LYS A 4 0.147 6.583 1.705 1.00 0.00 O ATOM 57 CB LYS A 4 0.436 9.718 1.135 1.00 0.00 C ATOM 58 CG LYS A 4 0.627 9.831 2.644 1.00 0.00 C ATOM 59 CD LYS A 4 -0.562 10.508 3.316 1.00 0.00 C ATOM 60 CE LYS A 4 -0.848 11.881 2.725 1.00 0.00 C ATOM 61 NZ LYS A 4 0.402 12.606 2.356 1.00 0.00 N ATOM 0 H LYS A 4 -2.044 10.034 1.171 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.201 8.266 -0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.401 9.503 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.109 10.685 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.767 8.837 3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.534 10.397 2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.445 9.877 3.211 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.366 10.607 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.477 11.771 1.841 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.411 12.475 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.234 13.631 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.160 12.351 3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.684 12.342 1.391 1.00 0.00 H new ATOM 75 N LYS A 5 -1.747 7.556 2.434 1.00 0.00 N ATOM 76 CA LYS A 5 -2.056 6.541 3.387 1.00 0.00 C ATOM 77 C LYS A 5 -2.550 5.311 2.653 1.00 0.00 C ATOM 78 O LYS A 5 -1.928 4.256 2.682 1.00 0.00 O ATOM 79 CB LYS A 5 -3.134 7.056 4.335 1.00 0.00 C ATOM 80 CG LYS A 5 -4.163 6.009 4.698 1.00 0.00 C ATOM 81 CD LYS A 5 -5.559 6.456 4.278 1.00 0.00 C ATOM 82 CE LYS A 5 -6.438 5.290 3.861 1.00 0.00 C ATOM 83 NZ LYS A 5 -7.231 4.753 5.001 1.00 0.00 N ATOM 0 H LYS A 5 -2.425 8.317 2.402 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.168 6.283 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.661 7.422 5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.638 7.906 3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.916 5.065 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.142 5.828 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.032 6.987 5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.478 7.161 3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.114 5.611 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.816 4.497 3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.817 3.959 4.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.586 4.423 5.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.845 5.502 5.380 1.00 0.00 H new ATOM 97 N PHE A 6 -3.694 5.450 2.005 1.00 0.00 N ATOM 98 CA PHE A 6 -4.265 4.322 1.295 1.00 0.00 C ATOM 99 C PHE A 6 -3.292 3.784 0.271 1.00 0.00 C ATOM 100 O PHE A 6 -3.308 2.593 -0.041 1.00 0.00 O ATOM 101 CB PHE A 6 -5.650 4.600 0.712 1.00 0.00 C ATOM 102 CG PHE A 6 -5.798 5.758 -0.218 1.00 0.00 C ATOM 103 CD1 PHE A 6 -4.847 6.072 -1.173 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.945 6.523 -0.139 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.042 7.135 -2.027 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.146 7.578 -0.987 1.00 0.00 C ATOM 107 CZ PHE A 6 -6.196 7.886 -1.930 1.00 0.00 C ATOM 0 H PHE A 6 -4.235 6.313 1.956 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.435 3.539 2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.976 3.704 0.184 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.339 4.749 1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.947 5.480 -1.249 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.694 6.285 0.602 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.296 7.380 -2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.049 8.167 -0.915 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.353 8.720 -2.599 1.00 0.00 H new ATOM 117 N LYS A 7 -2.395 4.638 -0.208 1.00 0.00 N ATOM 118 CA LYS A 7 -1.386 4.175 -1.130 1.00 0.00 C ATOM 119 C LYS A 7 -0.451 3.253 -0.367 1.00 0.00 C ATOM 120 O LYS A 7 0.087 2.300 -0.919 1.00 0.00 O ATOM 121 CB LYS A 7 -0.624 5.336 -1.771 1.00 0.00 C ATOM 122 CG LYS A 7 0.555 5.827 -0.951 1.00 0.00 C ATOM 123 CD LYS A 7 1.820 5.051 -1.277 1.00 0.00 C ATOM 124 CE LYS A 7 2.473 4.498 -0.019 1.00 0.00 C ATOM 125 NZ LYS A 7 3.796 5.130 0.242 1.00 0.00 N ATOM 0 H LYS A 7 -2.351 5.630 0.024 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.858 3.637 -1.952 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.266 5.025 -2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.313 6.165 -1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.717 6.887 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.329 5.727 0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.581 4.232 -1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.523 5.701 -1.798 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.816 4.665 0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.599 3.420 -0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.209 4.727 1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.431 4.950 -0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.673 6.156 0.363 1.00 0.00 H new ATOM 139 N LYS A 8 -0.296 3.532 0.930 1.00 0.00 N ATOM 140 CA LYS A 8 0.534 2.704 1.788 1.00 0.00 C ATOM 141 C LYS A 8 0.031 1.269 1.717 1.00 0.00 C ATOM 142 O LYS A 8 0.802 0.316 1.583 1.00 0.00 O ATOM 143 CB LYS A 8 0.541 3.250 3.236 1.00 0.00 C ATOM 144 CG LYS A 8 -0.058 2.324 4.293 1.00 0.00 C ATOM 145 CD LYS A 8 -1.482 2.713 4.657 1.00 0.00 C ATOM 146 CE LYS A 8 -1.996 1.905 5.835 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.443 2.151 6.088 1.00 0.00 N ATOM 0 H LYS A 8 -0.735 4.323 1.401 1.00 0.00 H new ATOM 0 HA LYS A 8 1.568 2.727 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.570 3.474 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.006 4.193 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.046 1.299 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.563 2.347 5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.519 3.775 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.134 2.559 3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.836 0.844 5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.423 2.159 6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.755 1.581 6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.593 3.159 6.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.993 1.885 5.246 1.00 0.00 H new ATOM 161 N LYS A 9 -1.278 1.137 1.776 1.00 0.00 N ATOM 162 CA LYS A 9 -1.916 -0.165 1.694 1.00 0.00 C ATOM 163 C LYS A 9 -1.824 -0.694 0.272 1.00 0.00 C ATOM 164 O LYS A 9 -1.655 -1.894 0.047 1.00 0.00 O ATOM 165 CB LYS A 9 -3.372 -0.069 2.187 1.00 0.00 C ATOM 166 CG LYS A 9 -4.441 -0.483 1.173 1.00 0.00 C ATOM 167 CD LYS A 9 -5.142 -1.764 1.592 1.00 0.00 C ATOM 168 CE LYS A 9 -4.184 -2.943 1.646 1.00 0.00 C ATOM 169 NZ LYS A 9 -4.348 -3.724 2.903 1.00 0.00 N ATOM 0 H LYS A 9 -1.925 1.918 1.881 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.400 -0.873 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.478 -0.692 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.566 0.959 2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.174 0.317 1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.981 -0.622 0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.600 -1.624 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.948 -1.983 0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.357 -3.593 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.158 -2.583 1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.418 -4.057 3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.775 -3.120 3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.966 -4.542 2.726 1.00 0.00 H new ATOM 183 N LEU A 10 -1.910 0.220 -0.682 1.00 0.00 N ATOM 184 CA LEU A 10 -1.811 -0.139 -2.085 1.00 0.00 C ATOM 185 C LEU A 10 -0.369 -0.442 -2.449 1.00 0.00 C ATOM 186 O LEU A 10 -0.103 -1.044 -3.479 1.00 0.00 O ATOM 187 CB LEU A 10 -2.349 0.986 -2.972 1.00 0.00 C ATOM 188 CG LEU A 10 -2.246 0.724 -4.476 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.567 1.036 -5.160 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.127 1.549 -5.093 1.00 0.00 C ATOM 0 H LEU A 10 -2.048 1.216 -0.509 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.415 -1.031 -2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.395 1.160 -2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.808 1.903 -2.740 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.015 -0.331 -4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.477 0.845 -6.229 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.351 0.404 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.822 2.084 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.073 1.346 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.326 2.609 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.179 1.284 -4.625 1.00 0.00 H new ATOM 202 N LEU A 11 0.554 -0.031 -1.584 1.00 0.00 N ATOM 203 CA LEU A 11 1.974 -0.273 -1.806 1.00 0.00 C ATOM 204 C LEU A 11 2.288 -1.726 -1.518 1.00 0.00 C ATOM 205 O LEU A 11 3.024 -2.381 -2.256 1.00 0.00 O ATOM 206 CB LEU A 11 2.840 0.660 -0.935 1.00 0.00 C ATOM 207 CG LEU A 11 3.301 0.085 0.412 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.501 -0.831 0.226 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.633 1.206 1.386 1.00 0.00 C ATOM 0 H LEU A 11 0.342 0.472 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 11 2.210 -0.056 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.723 0.944 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.277 1.573 -0.744 1.00 0.00 H new ATOM 0 HG LEU A 11 2.483 -0.504 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.810 -1.227 1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.231 -1.656 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.323 -0.268 -0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.958 0.779 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.432 1.822 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.748 1.821 1.549 1.00 0.00 H new ATOM 221 N LYS A 12 1.694 -2.226 -0.448 1.00 0.00 N ATOM 222 CA LYS A 12 1.870 -3.614 -0.059 1.00 0.00 C ATOM 223 C LYS A 12 1.391 -4.519 -1.193 1.00 0.00 C ATOM 224 O LYS A 12 2.147 -5.368 -1.712 1.00 0.00 O ATOM 225 CB LYS A 12 1.100 -3.867 1.255 1.00 0.00 C ATOM 226 CG LYS A 12 0.188 -5.092 1.270 1.00 0.00 C ATOM 227 CD LYS A 12 -1.277 -4.720 1.065 1.00 0.00 C ATOM 228 CE LYS A 12 -2.194 -5.908 1.315 1.00 0.00 C ATOM 229 NZ LYS A 12 -2.525 -6.627 0.050 1.00 0.00 N ATOM 0 H LYS A 12 1.084 -1.689 0.168 1.00 0.00 H new ATOM 0 HA LYS A 12 2.921 -3.839 0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.824 -3.967 2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.496 -2.986 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.499 -5.784 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.299 -5.614 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.544 -3.905 1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.422 -4.355 0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.715 -6.597 2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.113 -5.564 1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.386 -7.194 0.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.684 -5.936 -0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.736 -7.253 -0.210 1.00 0.00 H new ATOM 243 N SER A 13 0.142 -4.290 -1.593 1.00 0.00 N ATOM 244 CA SER A 13 -0.477 -5.028 -2.678 1.00 0.00 C ATOM 245 C SER A 13 0.196 -4.678 -3.987 1.00 0.00 C ATOM 246 O SER A 13 0.485 -5.553 -4.804 1.00 0.00 O ATOM 247 CB SER A 13 -1.961 -4.686 -2.769 1.00 0.00 C ATOM 248 OG SER A 13 -2.762 -5.854 -2.700 1.00 0.00 O ATOM 0 H SER A 13 -0.464 -3.587 -1.171 1.00 0.00 H new ATOM 0 HA SER A 13 -0.365 -6.094 -2.482 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.231 -4.008 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.159 -4.161 -3.703 1.00 0.00 H new ATOM 0 HG SER A 13 -3.708 -5.606 -2.759 1.00 0.00 H new ATOM 254 N LEU A 14 0.449 -3.382 -4.172 1.00 0.00 N ATOM 255 CA LEU A 14 1.104 -2.891 -5.372 1.00 0.00 C ATOM 256 C LEU A 14 2.116 -3.912 -5.869 1.00 0.00 C ATOM 257 O LEU A 14 2.034 -4.387 -7.001 1.00 0.00 O ATOM 258 CB LEU A 14 1.789 -1.554 -5.059 1.00 0.00 C ATOM 259 CG LEU A 14 3.093 -1.268 -5.810 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.065 0.123 -6.423 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.291 -1.409 -4.878 1.00 0.00 C ATOM 0 H LEU A 14 0.207 -2.655 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 14 0.365 -2.737 -6.158 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.086 -0.750 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.995 -1.517 -3.989 1.00 0.00 H new ATOM 0 HG LEU A 14 3.189 -1.999 -6.613 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.000 0.306 -6.952 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.232 0.196 -7.123 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.942 0.866 -5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.208 -1.202 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.196 -0.702 -4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.327 -2.424 -4.483 1.00 0.00 H new ATOM 273 N LYS A 15 3.062 -4.254 -5.007 1.00 0.00 N ATOM 274 CA LYS A 15 4.079 -5.222 -5.360 1.00 0.00 C ATOM 275 C LYS A 15 3.667 -6.648 -4.986 1.00 0.00 C ATOM 276 O LYS A 15 3.208 -7.408 -5.839 1.00 0.00 O ATOM 277 CB LYS A 15 5.408 -4.863 -4.697 1.00 0.00 C ATOM 278 CG LYS A 15 6.566 -5.742 -5.143 1.00 0.00 C ATOM 279 CD LYS A 15 7.048 -6.652 -4.022 1.00 0.00 C ATOM 280 CE LYS A 15 7.108 -8.103 -4.472 1.00 0.00 C ATOM 281 NZ LYS A 15 8.214 -8.342 -5.440 1.00 0.00 N ATOM 0 H LYS A 15 3.143 -3.875 -4.063 1.00 0.00 H new ATOM 0 HA LYS A 15 4.199 -5.189 -6.443 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.646 -3.823 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.298 -4.942 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.256 -6.347 -5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.390 -5.114 -5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.036 -6.331 -3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.379 -6.562 -3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.242 -8.747 -3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.159 -8.380 -4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.219 -9.343 -5.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.074 -7.747 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.123 -8.103 -4.995 1.00 0.00 H new ATOM 295 N ARG A 16 3.845 -7.023 -3.716 1.00 0.00 N ATOM 296 CA ARG A 16 3.493 -8.369 -3.280 1.00 0.00 C ATOM 297 C ARG A 16 2.100 -8.450 -2.671 1.00 0.00 C ATOM 298 O ARG A 16 1.140 -8.859 -3.323 1.00 0.00 O ATOM 299 CB ARG A 16 4.555 -8.921 -2.318 1.00 0.00 C ATOM 300 CG ARG A 16 4.931 -10.366 -2.603 1.00 0.00 C ATOM 301 CD ARG A 16 3.748 -11.301 -2.393 1.00 0.00 C ATOM 302 NE ARG A 16 3.657 -11.747 -1.007 1.00 0.00 N ATOM 303 CZ ARG A 16 4.357 -12.762 -0.510 1.00 0.00 C ATOM 304 NH1 ARG A 16 5.129 -13.499 -1.302 1.00 0.00 N ATOM 305 NH2 ARG A 16 4.269 -13.049 0.779 1.00 0.00 N ATOM 0 H ARG A 16 4.225 -6.421 -2.985 1.00 0.00 H new ATOM 0 HA ARG A 16 3.471 -8.995 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.449 -8.301 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.185 -8.844 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.289 -10.455 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.753 -10.665 -1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.826 -10.791 -2.673 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.846 -12.166 -3.049 1.00 0.00 H new ATOM 0 HE ARG A 16 3.020 -11.252 -0.383 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.187 -13.287 -2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.663 -14.276 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.666 -12.493 1.385 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.804 -13.827 1.166 1.00 0.00 H new ATOM 319 N LEU A 17 2.031 -8.063 -1.399 1.00 0.00 N ATOM 320 CA LEU A 17 0.805 -8.083 -0.601 1.00 0.00 C ATOM 321 C LEU A 17 1.173 -8.137 0.884 1.00 0.00 C ATOM 322 O LEU A 17 0.398 -7.733 1.747 1.00 0.00 O ATOM 323 CB LEU A 17 -0.100 -9.274 -0.984 1.00 0.00 C ATOM 324 CG LEU A 17 -0.509 -10.224 0.152 1.00 0.00 C ATOM 325 CD1 LEU A 17 -1.523 -9.566 1.080 1.00 0.00 C ATOM 326 CD2 LEU A 17 -1.077 -11.513 -0.420 1.00 0.00 C ATOM 0 H LEU A 17 2.841 -7.720 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 17 0.240 -7.173 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.008 -8.879 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.412 -9.858 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 17 0.381 -10.457 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.794 -10.261 1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.087 -8.668 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.414 -9.297 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.363 -12.178 0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.953 -11.286 -1.028 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.323 -12.000 -1.038 1.00 0.00 H new ATOM 338 N GLY A 18 2.376 -8.633 1.169 1.00 0.00 N ATOM 339 CA GLY A 18 2.840 -8.724 2.539 1.00 0.00 C ATOM 340 C GLY A 18 4.336 -8.981 2.621 1.00 0.00 C ATOM 341 O GLY A 18 5.048 -8.285 3.342 1.00 99.99 O ATOM 0 H GLY A 18 3.037 -8.974 0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.602 -7.799 3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.306 -9.526 3.049 1.00 0.00 H new