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+ -137:sc= 0.0141 (180deg=-1.1) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0482) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.678 K(o=-0.68,f=-1.5) USER MOD Single : A 16 SER OG : rot 95:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 14.970 -11.504 3.676 1.00 0.00 N ATOM 2 CA LYS A 1 14.052 -12.222 2.742 1.00 0.00 C ATOM 3 C LYS A 1 12.743 -11.443 2.588 1.00 0.00 C ATOM 4 O LYS A 1 12.562 -10.392 3.170 1.00 0.00 O ATOM 5 CB LYS A 1 13.785 -13.583 3.395 1.00 0.00 C ATOM 6 CG LYS A 1 15.108 -14.325 3.605 1.00 0.00 C ATOM 7 CD LYS A 1 15.314 -14.586 5.098 1.00 0.00 C ATOM 8 CE LYS A 1 16.674 -14.032 5.532 1.00 0.00 C ATOM 9 NZ LYS A 1 17.177 -14.984 6.566 1.00 0.00 N ATOM 0 H1 LYS A 1 15.936 -11.515 3.290 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.653 -10.520 3.787 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.962 -11.976 4.602 1.00 0.00 H new ATOM 0 HA LYS A 1 14.486 -12.328 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.279 -13.445 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.121 -14.175 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.100 -15.268 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.935 -13.735 3.210 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.517 -14.115 5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.264 -15.656 5.301 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.361 -13.970 4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.577 -13.025 5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.106 -14.666 6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.508 -15.018 7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.268 -15.933 6.150 1.00 0.00 H new ATOM 25 N LEU A 2 11.828 -11.954 1.811 1.00 0.00 N ATOM 26 CA LEU A 2 10.526 -11.249 1.620 1.00 0.00 C ATOM 27 C LEU A 2 10.728 -9.937 0.856 1.00 0.00 C ATOM 28 O LEU A 2 10.678 -8.864 1.424 1.00 0.00 O ATOM 29 CB LEU A 2 10.013 -10.972 3.036 1.00 0.00 C ATOM 30 CG LEU A 2 8.624 -11.588 3.205 1.00 0.00 C ATOM 31 CD1 LEU A 2 8.759 -13.090 3.457 1.00 0.00 C ATOM 32 CD2 LEU A 2 7.918 -10.934 4.398 1.00 0.00 C ATOM 0 H LEU A 2 11.925 -12.831 1.299 1.00 0.00 H new ATOM 0 HA LEU A 2 9.822 -11.844 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.700 -11.391 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.970 -9.898 3.215 1.00 0.00 H new ATOM 0 HG LEU A 2 8.041 -11.422 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.769 -13.529 3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.263 -13.557 2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.342 -13.256 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.927 -11.372 4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.502 -11.101 5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.821 -9.863 4.221 1.00 0.00 H new ATOM 44 N LYS A 3 10.943 -10.013 -0.430 1.00 0.00 N ATOM 45 CA LYS A 3 11.132 -8.765 -1.226 1.00 0.00 C ATOM 46 C LYS A 3 9.924 -8.546 -2.142 1.00 0.00 C ATOM 47 O LYS A 3 10.055 -8.106 -3.268 1.00 0.00 O ATOM 48 CB LYS A 3 12.404 -8.993 -2.046 1.00 0.00 C ATOM 49 CG LYS A 3 12.287 -10.297 -2.835 1.00 0.00 C ATOM 50 CD LYS A 3 13.278 -11.318 -2.277 1.00 0.00 C ATOM 51 CE LYS A 3 12.818 -12.731 -2.642 1.00 0.00 C ATOM 52 NZ LYS A 3 12.303 -13.308 -1.369 1.00 0.00 N ATOM 0 H LYS A 3 10.996 -10.881 -0.962 1.00 0.00 H new ATOM 0 HA LYS A 3 11.220 -7.880 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.562 -8.158 -2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.270 -9.034 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.271 -10.686 -2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.490 -10.116 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.273 -11.133 -2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.350 -11.216 -1.194 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.042 -12.708 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.642 -13.324 -3.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.127 -14.325 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.006 -13.169 -0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.416 -12.833 -1.107 1.00 0.00 H new ATOM 66 N LEU A 4 8.745 -8.849 -1.664 1.00 0.00 N ATOM 67 CA LEU A 4 7.525 -8.659 -2.503 1.00 0.00 C ATOM 68 C LEU A 4 6.267 -8.661 -1.626 1.00 0.00 C ATOM 69 O LEU A 4 5.316 -7.952 -1.888 1.00 0.00 O ATOM 70 CB LEU A 4 7.509 -9.851 -3.461 1.00 0.00 C ATOM 71 CG LEU A 4 6.846 -9.442 -4.777 1.00 0.00 C ATOM 72 CD1 LEU A 4 7.110 -10.514 -5.836 1.00 0.00 C ATOM 73 CD2 LEU A 4 5.337 -9.295 -4.564 1.00 0.00 C ATOM 0 H LEU A 4 8.575 -9.220 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 4 7.539 -7.708 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.526 -10.195 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.967 -10.684 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 4 7.260 -8.491 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.638 -10.223 -6.774 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.184 -10.619 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.696 -11.465 -5.502 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.864 -9.003 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.923 -10.246 -4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.149 -8.531 -3.810 1.00 0.00 H new ATOM 85 N PHE A 5 6.256 -9.452 -0.589 1.00 0.00 N ATOM 86 CA PHE A 5 5.060 -9.499 0.302 1.00 0.00 C ATOM 87 C PHE A 5 4.999 -8.245 1.171 1.00 0.00 C ATOM 88 O PHE A 5 3.966 -7.886 1.699 1.00 0.00 O ATOM 89 CB PHE A 5 5.271 -10.736 1.171 1.00 0.00 C ATOM 90 CG PHE A 5 4.203 -11.764 0.876 1.00 0.00 C ATOM 91 CD1 PHE A 5 2.859 -11.482 1.155 1.00 0.00 C ATOM 92 CD2 PHE A 5 4.558 -13.000 0.323 1.00 0.00 C ATOM 93 CE1 PHE A 5 1.872 -12.439 0.883 1.00 0.00 C ATOM 94 CE2 PHE A 5 3.571 -13.956 0.051 1.00 0.00 C ATOM 95 CZ PHE A 5 2.228 -13.674 0.330 1.00 0.00 C ATOM 0 H PHE A 5 7.023 -10.068 -0.319 1.00 0.00 H new ATOM 0 HA PHE A 5 4.127 -9.543 -0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.257 -11.160 0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.240 -10.460 2.225 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.584 -10.528 1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.594 -13.217 0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.836 -12.223 1.100 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.846 -14.910 -0.374 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.467 -14.410 0.118 1.00 0.00 H new ATOM 105 N LYS A 6 6.105 -7.586 1.324 1.00 0.00 N ATOM 106 CA LYS A 6 6.139 -6.352 2.163 1.00 0.00 C ATOM 107 C LYS A 6 5.380 -5.210 1.476 1.00 0.00 C ATOM 108 O LYS A 6 4.819 -4.349 2.125 1.00 0.00 O ATOM 109 CB LYS A 6 7.623 -6.004 2.294 1.00 0.00 C ATOM 110 CG LYS A 6 8.208 -5.725 0.908 1.00 0.00 C ATOM 111 CD LYS A 6 9.676 -5.317 1.043 1.00 0.00 C ATOM 112 CE LYS A 6 9.843 -3.857 0.609 1.00 0.00 C ATOM 113 NZ LYS A 6 10.369 -3.919 -0.784 1.00 0.00 N ATOM 0 H LYS A 6 6.997 -7.846 0.903 1.00 0.00 H new ATOM 0 HA LYS A 6 5.665 -6.504 3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.747 -5.131 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.159 -6.826 2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.123 -6.613 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.644 -4.932 0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.005 -5.441 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.302 -5.964 0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.893 -3.324 0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.532 -3.327 1.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.508 -2.954 -1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.278 -4.425 -0.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.689 -4.421 -1.390 1.00 0.00 H new ATOM 127 N LYS A 7 5.358 -5.194 0.172 1.00 0.00 N ATOM 128 CA LYS A 7 4.635 -4.104 -0.549 1.00 0.00 C ATOM 129 C LYS A 7 3.143 -4.435 -0.655 1.00 0.00 C ATOM 130 O LYS A 7 2.391 -3.749 -1.319 1.00 0.00 O ATOM 131 CB LYS A 7 5.274 -4.061 -1.939 1.00 0.00 C ATOM 132 CG LYS A 7 5.409 -2.606 -2.394 1.00 0.00 C ATOM 133 CD LYS A 7 5.637 -2.564 -3.906 1.00 0.00 C ATOM 134 CE LYS A 7 4.351 -2.119 -4.606 1.00 0.00 C ATOM 135 NZ LYS A 7 3.796 -3.359 -5.216 1.00 0.00 N ATOM 0 H LYS A 7 5.808 -5.887 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 7 4.710 -3.147 -0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.254 -4.538 -1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.664 -4.620 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.509 -2.048 -2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.241 -2.128 -1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.449 -1.876 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.938 -3.548 -4.266 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.649 -1.679 -3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.556 -1.363 -5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.912 -3.135 -5.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.484 -3.752 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.605 -4.057 -4.470 1.00 0.00 H new ATOM 149 N ILE A 8 2.710 -5.482 -0.007 1.00 0.00 N ATOM 150 CA ILE A 8 1.268 -5.859 -0.071 1.00 0.00 C ATOM 151 C ILE A 8 0.570 -5.529 1.250 1.00 0.00 C ATOM 152 O ILE A 8 -0.642 -5.508 1.335 1.00 0.00 O ATOM 153 CB ILE A 8 1.270 -7.371 -0.304 1.00 0.00 C ATOM 154 CG1 ILE A 8 2.166 -7.699 -1.501 1.00 0.00 C ATOM 155 CG2 ILE A 8 -0.156 -7.850 -0.583 1.00 0.00 C ATOM 156 CD1 ILE A 8 1.922 -9.144 -1.944 1.00 0.00 C ATOM 0 H ILE A 8 3.293 -6.094 0.565 1.00 0.00 H new ATOM 0 HA ILE A 8 0.736 -5.319 -0.854 1.00 0.00 H new ATOM 0 HB ILE A 8 1.651 -7.875 0.584 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.956 -7.015 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.213 -7.562 -1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.152 -8.927 -0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.792 -7.616 0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.541 -7.348 -1.470 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.561 -9.376 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.154 -9.821 -1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.877 -9.265 -2.230 1.00 0.00 H new ATOM 168 N GLY A 9 1.326 -5.279 2.284 1.00 0.00 N ATOM 169 CA GLY A 9 0.707 -4.960 3.602 1.00 0.00 C ATOM 170 C GLY A 9 0.045 -3.581 3.549 1.00 0.00 C ATOM 171 O GLY A 9 -0.695 -3.208 4.438 1.00 0.00 O ATOM 0 H GLY A 9 2.346 -5.282 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.033 -5.718 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.466 -4.978 4.384 1.00 0.00 H new ATOM 175 N ILE A 10 0.301 -2.819 2.521 1.00 0.00 N ATOM 176 CA ILE A 10 -0.323 -1.465 2.428 1.00 0.00 C ATOM 177 C ILE A 10 -1.259 -1.383 1.217 1.00 0.00 C ATOM 178 O ILE A 10 -1.940 -0.398 1.015 1.00 0.00 O ATOM 179 CB ILE A 10 0.850 -0.500 2.260 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.660 -0.448 3.557 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.316 0.896 1.939 1.00 0.00 C ATOM 182 CD1 ILE A 10 3.110 -0.080 3.239 1.00 0.00 C ATOM 0 H ILE A 10 0.912 -3.072 1.744 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.925 -1.233 3.306 1.00 0.00 H new ATOM 0 HB ILE A 10 1.489 -0.843 1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.229 0.285 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.621 -1.413 4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.151 1.586 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.262 0.861 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.323 1.238 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.687 -0.043 4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.538 -0.830 2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.140 0.895 2.753 1.00 0.00 H new ATOM 194 N GLY A 11 -1.298 -2.407 0.410 1.00 0.00 N ATOM 195 CA GLY A 11 -2.189 -2.379 -0.786 1.00 0.00 C ATOM 196 C GLY A 11 -3.645 -2.574 -0.354 1.00 0.00 C ATOM 197 O GLY A 11 -4.540 -1.918 -0.848 1.00 0.00 O ATOM 0 H GLY A 11 -0.753 -3.261 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.080 -1.429 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.899 -3.164 -1.485 1.00 0.00 H new ATOM 201 N LYS A 12 -3.889 -3.473 0.559 1.00 0.00 N ATOM 202 CA LYS A 12 -5.287 -3.712 1.014 1.00 0.00 C ATOM 203 C LYS A 12 -5.865 -2.456 1.672 1.00 0.00 C ATOM 204 O LYS A 12 -7.054 -2.357 1.902 1.00 0.00 O ATOM 205 CB LYS A 12 -5.185 -4.850 2.029 1.00 0.00 C ATOM 206 CG LYS A 12 -6.424 -5.741 1.923 1.00 0.00 C ATOM 207 CD LYS A 12 -5.990 -7.192 1.703 1.00 0.00 C ATOM 208 CE LYS A 12 -7.155 -7.987 1.109 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.584 -9.324 0.782 1.00 0.00 N ATOM 0 H LYS A 12 -3.181 -4.052 1.010 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.948 -3.961 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.285 -5.437 1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.100 -4.445 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.021 -5.662 2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.054 -5.409 1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.131 -7.229 1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.676 -7.636 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.977 -8.072 1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.552 -7.499 0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.325 -9.926 0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.808 -9.212 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.220 -9.768 1.649 1.00 0.00 H new ATOM 223 N PHE A 13 -5.037 -1.494 1.976 1.00 0.00 N ATOM 224 CA PHE A 13 -5.550 -0.247 2.616 1.00 0.00 C ATOM 225 C PHE A 13 -6.348 0.575 1.602 1.00 0.00 C ATOM 226 O PHE A 13 -7.463 0.982 1.860 1.00 0.00 O ATOM 227 CB PHE A 13 -4.302 0.516 3.065 1.00 0.00 C ATOM 228 CG PHE A 13 -4.566 1.171 4.403 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.782 0.380 5.538 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.597 2.568 4.507 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.028 0.985 6.777 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.843 3.172 5.746 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.058 2.381 6.881 1.00 0.00 C ATOM 0 H PHE A 13 -4.031 -1.516 1.810 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.218 -0.457 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.454 -0.165 3.142 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.038 1.271 2.324 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.759 -0.697 5.458 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.431 3.179 3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.195 0.375 7.652 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.867 4.249 5.826 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.247 2.847 7.837 1.00 0.00 H new ATOM 243 N LEU A 14 -5.789 0.820 0.447 1.00 0.00 N ATOM 244 CA LEU A 14 -6.522 1.614 -0.581 1.00 0.00 C ATOM 245 C LEU A 14 -7.845 0.928 -0.926 1.00 0.00 C ATOM 246 O LEU A 14 -8.839 1.571 -1.201 1.00 0.00 O ATOM 247 CB LEU A 14 -5.602 1.634 -1.801 1.00 0.00 C ATOM 248 CG LEU A 14 -6.220 2.510 -2.893 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.178 3.510 -3.397 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.680 1.628 -4.056 1.00 0.00 C ATOM 0 H LEU A 14 -4.859 0.505 0.171 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.760 2.619 -0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.621 2.019 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.453 0.621 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.074 3.049 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.619 4.134 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.848 4.139 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.324 2.970 -3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.120 2.252 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.825 1.089 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.423 0.914 -3.700 1.00 0.00 H new ATOM 262 N HIS A 15 -7.863 -0.376 -0.915 1.00 0.00 N ATOM 263 CA HIS A 15 -9.115 -1.111 -1.243 1.00 0.00 C ATOM 264 C HIS A 15 -10.199 -0.803 -0.217 1.00 0.00 C ATOM 265 O HIS A 15 -11.220 -0.219 -0.521 1.00 0.00 O ATOM 266 CB HIS A 15 -8.721 -2.585 -1.177 1.00 0.00 C ATOM 267 CG HIS A 15 -9.771 -3.415 -1.853 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.145 -4.661 -1.378 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.536 -3.191 -2.967 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.100 -5.135 -2.200 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.376 -4.277 -3.187 1.00 0.00 N ATOM 0 H HIS A 15 -7.061 -0.966 -0.692 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.518 -0.831 -2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.756 -2.736 -1.661 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.609 -2.896 -0.138 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -9.767 -5.133 -0.557 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.493 -2.304 -3.582 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.584 -6.092 -2.077 1.00 0.00 H new ATOM 279 N SER A 16 -9.975 -1.202 0.992 1.00 0.00 N ATOM 280 CA SER A 16 -10.978 -0.955 2.070 1.00 0.00 C ATOM 281 C SER A 16 -11.413 0.510 2.066 1.00 0.00 C ATOM 282 O SER A 16 -12.466 0.861 2.561 1.00 0.00 O ATOM 283 CB SER A 16 -10.259 -1.301 3.373 1.00 0.00 C ATOM 284 OG SER A 16 -9.360 -2.378 3.141 1.00 0.00 O ATOM 0 H SER A 16 -9.134 -1.695 1.292 1.00 0.00 H new ATOM 0 HA SER A 16 -11.880 -1.551 1.935 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.716 -0.432 3.744 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.983 -1.575 4.140 1.00 0.00 H new ATOM 0 HG SER A 16 -8.464 -2.023 2.961 1.00 0.00 H new ATOM 290 N ALA A 17 -10.611 1.360 1.506 1.00 0.00 N ATOM 291 CA ALA A 17 -10.967 2.806 1.457 1.00 0.00 C ATOM 292 C ALA A 17 -12.013 3.045 0.365 1.00 0.00 C ATOM 293 O ALA A 17 -13.092 3.543 0.620 1.00 0.00 O ATOM 294 CB ALA A 17 -9.659 3.521 1.116 1.00 0.00 C ATOM 0 H ALA A 17 -9.718 1.119 1.076 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.393 3.166 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.835 4.595 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.919 3.314 1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.289 3.164 0.155 1.00 0.00 H new ATOM 300 N LYS A 18 -11.698 2.690 -0.850 1.00 0.00 N ATOM 301 CA LYS A 18 -12.667 2.889 -1.966 1.00 0.00 C ATOM 302 C LYS A 18 -13.646 1.712 -2.030 1.00 0.00 C ATOM 303 O LYS A 18 -14.423 1.587 -2.957 1.00 0.00 O ATOM 304 CB LYS A 18 -11.799 2.942 -3.224 1.00 0.00 C ATOM 305 CG LYS A 18 -12.494 3.782 -4.295 1.00 0.00 C ATOM 306 CD LYS A 18 -11.446 4.559 -5.094 1.00 0.00 C ATOM 307 CE LYS A 18 -11.994 4.865 -6.490 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.876 5.546 -7.200 1.00 0.00 N ATOM 0 H LYS A 18 -10.809 2.269 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.268 3.790 -1.845 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.825 3.370 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.621 1.934 -3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.070 3.138 -4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.198 4.472 -3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.194 5.486 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.527 3.978 -5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.292 3.952 -7.006 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.876 5.504 -6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.175 5.788 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.618 6.415 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.053 4.911 -7.241 1.00 0.00 H new ATOM 322 N LYS A 19 -13.616 0.851 -1.049 1.00 0.00 N ATOM 323 CA LYS A 19 -14.544 -0.316 -1.047 1.00 0.00 C ATOM 324 C LYS A 19 -15.200 -0.460 0.331 1.00 0.00 C ATOM 325 O LYS A 19 -15.945 -1.385 0.585 1.00 0.00 O ATOM 326 CB LYS A 19 -13.654 -1.524 -1.357 1.00 0.00 C ATOM 327 CG LYS A 19 -14.508 -2.793 -1.434 1.00 0.00 C ATOM 328 CD LYS A 19 -14.625 -3.243 -2.891 1.00 0.00 C ATOM 329 CE LYS A 19 -15.989 -3.902 -3.111 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.980 -4.344 -4.534 1.00 0.00 N ATOM 0 H LYS A 19 -12.988 0.906 -0.247 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.352 -0.212 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.131 -1.369 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.893 -1.634 -0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.058 -3.584 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.498 -2.603 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.510 -2.388 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.827 -3.945 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.133 -4.746 -2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.801 -3.200 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.884 -4.806 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.849 -3.519 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.201 -5.016 -4.684 1.00 0.00 H new ATOM 344 N PHE A 20 -14.929 0.451 1.223 1.00 0.00 N ATOM 345 CA PHE A 20 -15.536 0.370 2.581 1.00 0.00 C ATOM 346 C PHE A 20 -15.449 1.734 3.269 1.00 0.00 C ATOM 347 O PHE A 20 -15.410 1.821 4.480 1.00 0.00 O ATOM 348 CB PHE A 20 -14.695 -0.664 3.329 1.00 0.00 C ATOM 349 CG PHE A 20 -15.537 -1.879 3.641 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.444 -1.850 4.707 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.407 -3.037 2.865 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.221 -2.978 4.999 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.184 -4.166 3.155 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.091 -4.137 4.222 1.00 0.00 C ATOM 0 H PHE A 20 -14.313 1.249 1.070 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.589 0.091 2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.834 -0.952 2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.307 -0.232 4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.545 -0.956 5.305 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.707 -3.060 2.043 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.920 -2.955 5.822 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.084 -5.059 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.690 -5.007 4.446 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.411 2.813 2.535 1.00 0.00 N TER 367 NH2 A 21