USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0975 X(o=-0.097,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.155) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 21.955 -1.900 -0.729 1.00 0.00 N ATOM 2 CA LYS A 1 21.781 -3.284 -1.258 1.00 0.00 C ATOM 3 C LYS A 1 20.687 -4.018 -0.477 1.00 0.00 C ATOM 4 O LYS A 1 20.515 -3.813 0.708 1.00 0.00 O ATOM 5 CB LYS A 1 23.135 -3.963 -1.047 1.00 0.00 C ATOM 6 CG LYS A 1 23.310 -5.081 -2.074 1.00 0.00 C ATOM 7 CD LYS A 1 24.751 -5.082 -2.590 1.00 0.00 C ATOM 8 CE LYS A 1 24.838 -5.933 -3.859 1.00 0.00 C ATOM 9 NZ LYS A 1 25.084 -4.958 -4.956 1.00 0.00 N ATOM 0 H1 LYS A 1 22.700 -1.414 -1.268 1.00 0.00 H new ATOM 0 H2 LYS A 1 21.061 -1.377 -0.824 1.00 0.00 H new ATOM 0 H3 LYS A 1 22.225 -1.943 0.274 1.00 0.00 H new ATOM 0 HA LYS A 1 21.480 -3.289 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 1 23.939 -3.234 -1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 1 23.197 -4.369 -0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 1 23.074 -6.044 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 1 22.616 -4.939 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 1 25.074 -4.062 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 1 25.421 -5.478 -1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 1 25.644 -6.663 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 1 23.916 -6.491 -4.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 25.156 -5.465 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 24.297 -4.280 -5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 25.971 -4.447 -4.774 1.00 0.00 H new ATOM 25 N ALA A 2 19.950 -4.874 -1.131 1.00 0.00 N ATOM 26 CA ALA A 2 18.872 -5.623 -0.423 1.00 0.00 C ATOM 27 C ALA A 2 17.829 -4.655 0.142 1.00 0.00 C ATOM 28 O ALA A 2 18.134 -3.801 0.951 1.00 0.00 O ATOM 29 CB ALA A 2 19.586 -6.357 0.713 1.00 0.00 C ATOM 0 H ALA A 2 20.047 -5.087 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 2 18.342 -6.305 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.860 -6.935 1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.337 -7.028 0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.070 -5.632 1.367 1.00 0.00 H new ATOM 35 N LYS A 3 16.598 -4.785 -0.273 1.00 0.00 N ATOM 36 CA LYS A 3 15.537 -3.873 0.247 1.00 0.00 C ATOM 37 C LYS A 3 14.299 -4.680 0.648 1.00 0.00 C ATOM 38 O LYS A 3 14.191 -5.855 0.358 1.00 0.00 O ATOM 39 CB LYS A 3 15.213 -2.933 -0.914 1.00 0.00 C ATOM 40 CG LYS A 3 16.217 -1.778 -0.927 1.00 0.00 C ATOM 41 CD LYS A 3 16.369 -1.252 -2.356 1.00 0.00 C ATOM 42 CE LYS A 3 17.126 -2.280 -3.201 1.00 0.00 C ATOM 43 NZ LYS A 3 18.563 -1.908 -3.067 1.00 0.00 N ATOM 0 H LYS A 3 16.281 -5.481 -0.948 1.00 0.00 H new ATOM 0 HA LYS A 3 15.861 -3.326 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.254 -3.476 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.199 -2.547 -0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.877 -0.979 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.181 -2.116 -0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.388 -1.060 -2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.906 -0.304 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.946 -3.294 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.806 -2.248 -4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.146 -2.569 -3.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.706 -0.941 -3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.842 -1.955 -2.066 1.00 0.00 H new ATOM 57 N LEU A 4 13.366 -4.060 1.317 1.00 0.00 N ATOM 58 CA LEU A 4 12.138 -4.795 1.738 1.00 0.00 C ATOM 59 C LEU A 4 10.882 -3.991 1.381 1.00 0.00 C ATOM 60 O LEU A 4 9.804 -4.253 1.878 1.00 0.00 O ATOM 61 CB LEU A 4 12.275 -4.948 3.254 1.00 0.00 C ATOM 62 CG LEU A 4 13.569 -5.700 3.574 1.00 0.00 C ATOM 63 CD1 LEU A 4 14.613 -4.719 4.108 1.00 0.00 C ATOM 64 CD2 LEU A 4 13.288 -6.768 4.634 1.00 0.00 C ATOM 0 H LEU A 4 13.400 -3.078 1.590 1.00 0.00 H new ATOM 0 HA LEU A 4 12.040 -5.759 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.284 -3.968 3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.418 -5.489 3.655 1.00 0.00 H new ATOM 0 HG LEU A 4 13.946 -6.174 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.534 -5.256 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.814 -3.956 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.236 -4.244 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.209 -7.305 4.863 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.911 -6.292 5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.544 -7.469 4.256 1.00 0.00 H new ATOM 76 N PHE A 5 11.013 -3.019 0.519 1.00 0.00 N ATOM 77 CA PHE A 5 9.825 -2.204 0.127 1.00 0.00 C ATOM 78 C PHE A 5 9.236 -2.732 -1.185 1.00 0.00 C ATOM 79 O PHE A 5 9.439 -2.163 -2.241 1.00 0.00 O ATOM 80 CB PHE A 5 10.359 -0.781 -0.057 1.00 0.00 C ATOM 81 CG PHE A 5 9.752 0.121 0.990 1.00 0.00 C ATOM 82 CD1 PHE A 5 8.372 0.093 1.225 1.00 0.00 C ATOM 83 CD2 PHE A 5 10.569 0.985 1.729 1.00 0.00 C ATOM 84 CE1 PHE A 5 7.810 0.928 2.198 1.00 0.00 C ATOM 85 CE2 PHE A 5 10.007 1.820 2.702 1.00 0.00 C ATOM 86 CZ PHE A 5 8.627 1.792 2.937 1.00 0.00 C ATOM 0 H PHE A 5 11.889 -2.754 0.069 1.00 0.00 H new ATOM 0 HA PHE A 5 9.031 -2.245 0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.446 -0.775 0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.115 -0.415 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.741 -0.573 0.655 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.634 1.007 1.548 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.745 0.906 2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.638 2.486 3.272 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.193 2.436 3.688 1.00 0.00 H new ATOM 96 N LYS A 6 8.512 -3.817 -1.131 1.00 0.00 N ATOM 97 CA LYS A 6 7.918 -4.378 -2.379 1.00 0.00 C ATOM 98 C LYS A 6 6.609 -5.113 -2.070 1.00 0.00 C ATOM 99 O LYS A 6 6.453 -6.278 -2.377 1.00 0.00 O ATOM 100 CB LYS A 6 8.970 -5.350 -2.912 1.00 0.00 C ATOM 101 CG LYS A 6 9.226 -5.063 -4.392 1.00 0.00 C ATOM 102 CD LYS A 6 8.101 -5.670 -5.231 1.00 0.00 C ATOM 103 CE LYS A 6 7.384 -4.561 -6.004 1.00 0.00 C ATOM 104 NZ LYS A 6 8.172 -4.396 -7.256 1.00 0.00 N ATOM 0 H LYS A 6 8.306 -4.338 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 6 7.674 -3.601 -3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.895 -5.248 -2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.630 -6.377 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.280 -3.988 -4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.186 -5.482 -4.694 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.507 -6.407 -5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.395 -6.194 -4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.351 -4.834 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.355 -3.635 -5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.742 -3.651 -7.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.149 -4.130 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.176 -5.292 -7.784 1.00 0.00 H new ATOM 118 N LYS A 7 5.665 -4.436 -1.476 1.00 0.00 N ATOM 119 CA LYS A 7 4.360 -5.085 -1.156 1.00 0.00 C ATOM 120 C LYS A 7 3.221 -4.093 -1.407 1.00 0.00 C ATOM 121 O LYS A 7 3.042 -3.142 -0.672 1.00 0.00 O ATOM 122 CB LYS A 7 4.447 -5.447 0.327 1.00 0.00 C ATOM 123 CG LYS A 7 4.670 -4.177 1.150 1.00 0.00 C ATOM 124 CD LYS A 7 5.284 -4.545 2.503 1.00 0.00 C ATOM 125 CE LYS A 7 4.750 -3.599 3.579 1.00 0.00 C ATOM 126 NZ LYS A 7 5.943 -2.850 4.059 1.00 0.00 N ATOM 0 H LYS A 7 5.741 -3.458 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 7 4.165 -5.964 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.530 -5.943 0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.264 -6.149 0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.329 -3.495 0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.724 -3.656 1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.040 -5.577 2.757 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.371 -4.478 2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.997 -2.924 3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.278 -4.151 4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.657 -2.179 4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.640 -3.518 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.368 -2.328 3.266 1.00 0.00 H new ATOM 140 N ILE A 8 2.460 -4.298 -2.447 1.00 0.00 N ATOM 141 CA ILE A 8 1.345 -3.356 -2.756 1.00 0.00 C ATOM 142 C ILE A 8 0.028 -4.120 -2.921 1.00 0.00 C ATOM 143 O ILE A 8 -1.034 -3.617 -2.613 1.00 0.00 O ATOM 144 CB ILE A 8 1.743 -2.702 -4.081 1.00 0.00 C ATOM 145 CG1 ILE A 8 3.236 -2.365 -4.061 1.00 0.00 C ATOM 146 CG2 ILE A 8 0.937 -1.418 -4.283 1.00 0.00 C ATOM 147 CD1 ILE A 8 3.588 -1.520 -5.286 1.00 0.00 C ATOM 0 H ILE A 8 2.562 -5.077 -3.097 1.00 0.00 H new ATOM 0 HA ILE A 8 1.192 -2.627 -1.961 1.00 0.00 H new ATOM 0 HB ILE A 8 1.537 -3.394 -4.898 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.484 -1.822 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.826 -3.282 -4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.222 -0.954 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.127 -1.655 -4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.140 -0.728 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.651 -1.281 -5.270 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.355 -2.079 -6.192 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.009 -0.597 -5.270 1.00 0.00 H new ATOM 159 N GLY A 9 0.089 -5.329 -3.407 1.00 0.00 N ATOM 160 CA GLY A 9 -1.158 -6.123 -3.599 1.00 0.00 C ATOM 161 C GLY A 9 -1.929 -6.208 -2.283 1.00 0.00 C ATOM 162 O GLY A 9 -3.107 -6.507 -2.258 1.00 0.00 O ATOM 0 H GLY A 9 0.950 -5.803 -3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.780 -5.660 -4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.911 -7.125 -3.951 1.00 0.00 H new ATOM 166 N ILE A 10 -1.275 -5.944 -1.193 1.00 0.00 N ATOM 167 CA ILE A 10 -1.964 -6.005 0.129 1.00 0.00 C ATOM 168 C ILE A 10 -2.069 -4.604 0.733 1.00 0.00 C ATOM 169 O ILE A 10 -2.659 -4.408 1.777 1.00 0.00 O ATOM 170 CB ILE A 10 -1.074 -6.889 1.001 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.719 -8.170 0.241 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.816 -7.245 2.292 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.116 -9.189 1.210 1.00 0.00 C ATOM 0 H ILE A 10 -0.289 -5.687 -1.155 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.977 -6.398 0.046 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.158 -6.351 1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.610 -8.584 -0.231 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.010 -7.947 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.181 -7.876 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.063 -6.332 2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.733 -7.781 2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.137 -10.101 0.669 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.785 -8.773 1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.840 -9.420 1.992 1.00 0.00 H new ATOM 185 N GLY A 11 -1.489 -3.633 0.089 1.00 0.00 N ATOM 186 CA GLY A 11 -1.540 -2.245 0.627 1.00 0.00 C ATOM 187 C GLY A 11 -2.448 -1.375 -0.239 1.00 0.00 C ATOM 188 O GLY A 11 -3.631 -1.253 0.009 1.00 0.00 O ATOM 0 H GLY A 11 -0.980 -3.739 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.908 -2.258 1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.536 -1.821 0.654 1.00 0.00 H new ATOM 192 N LYS A 12 -1.887 -0.763 -1.241 1.00 0.00 N ATOM 193 CA LYS A 12 -2.679 0.132 -2.143 1.00 0.00 C ATOM 194 C LYS A 12 -4.111 -0.383 -2.321 1.00 0.00 C ATOM 195 O LYS A 12 -5.053 0.384 -2.330 1.00 0.00 O ATOM 196 CB LYS A 12 -1.936 0.110 -3.478 1.00 0.00 C ATOM 197 CG LYS A 12 -0.872 1.210 -3.491 1.00 0.00 C ATOM 198 CD LYS A 12 -1.362 2.386 -4.341 1.00 0.00 C ATOM 199 CE LYS A 12 -1.056 3.701 -3.618 1.00 0.00 C ATOM 200 NZ LYS A 12 0.083 4.295 -4.371 1.00 0.00 N ATOM 0 H LYS A 12 -0.899 -0.843 -1.481 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.764 1.138 -1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.469 -0.863 -3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.638 0.259 -4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.666 1.544 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.063 0.821 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.874 2.372 -5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.434 2.298 -4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.921 4.364 -3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.792 3.526 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.352 5.201 -3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.894 3.644 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.200 4.456 -5.359 1.00 0.00 H new ATOM 214 N PHE A 13 -4.293 -1.667 -2.466 1.00 0.00 N ATOM 215 CA PHE A 13 -5.678 -2.192 -2.641 1.00 0.00 C ATOM 216 C PHE A 13 -6.560 -1.728 -1.487 1.00 0.00 C ATOM 217 O PHE A 13 -7.374 -0.835 -1.624 1.00 0.00 O ATOM 218 CB PHE A 13 -5.548 -3.716 -2.641 1.00 0.00 C ATOM 219 CG PHE A 13 -6.895 -4.326 -2.952 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.329 -4.425 -4.279 1.00 0.00 C ATOM 221 CD2 PHE A 13 -7.710 -4.789 -1.912 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.580 -4.985 -4.566 1.00 0.00 C ATOM 223 CE2 PHE A 13 -8.959 -5.350 -2.199 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.395 -5.449 -3.526 1.00 0.00 C ATOM 0 H PHE A 13 -3.553 -2.369 -2.471 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.137 -1.834 -3.562 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.812 -4.031 -3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.193 -4.063 -1.671 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.699 -4.070 -5.081 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.374 -4.713 -0.888 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.916 -5.059 -5.590 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.587 -5.707 -1.396 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.359 -5.883 -3.747 1.00 0.00 H new ATOM 234 N LEU A 14 -6.398 -2.330 -0.353 1.00 0.00 N ATOM 235 CA LEU A 14 -7.216 -1.941 0.832 1.00 0.00 C ATOM 236 C LEU A 14 -6.880 -0.510 1.257 1.00 0.00 C ATOM 237 O LEU A 14 -7.547 0.074 2.088 1.00 0.00 O ATOM 238 CB LEU A 14 -6.831 -2.933 1.928 1.00 0.00 C ATOM 239 CG LEU A 14 -7.814 -4.107 1.924 1.00 0.00 C ATOM 240 CD1 LEU A 14 -7.053 -5.406 2.193 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.866 -3.900 3.015 1.00 0.00 C ATOM 0 H LEU A 14 -5.730 -3.083 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.285 -1.967 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.816 -3.295 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.842 -2.439 2.900 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.306 -4.164 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.751 -6.244 2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.303 -5.556 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.562 -5.346 3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.565 -4.737 3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.376 -3.842 3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.408 -2.974 2.826 1.00 0.00 H new ATOM 253 N HIS A 15 -5.858 0.058 0.685 1.00 0.00 N ATOM 254 CA HIS A 15 -5.483 1.455 1.045 1.00 0.00 C ATOM 255 C HIS A 15 -6.434 2.434 0.358 1.00 0.00 C ATOM 256 O HIS A 15 -7.145 3.181 0.999 1.00 0.00 O ATOM 257 CB HIS A 15 -4.060 1.636 0.518 1.00 0.00 C ATOM 258 CG HIS A 15 -3.371 2.736 1.280 1.00 0.00 C ATOM 259 ND1 HIS A 15 -2.719 3.781 0.643 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.219 2.964 2.625 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.210 4.583 1.597 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.485 4.130 2.823 1.00 0.00 N ATOM 0 H HIS A 15 -5.264 -0.384 -0.017 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.542 1.639 2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.503 0.705 0.622 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.084 1.877 -0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.610 2.334 3.411 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.648 5.483 1.396 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.215 4.549 3.713 1.00 0.00 H new ATOM 270 N SER A 16 -6.457 2.430 -0.947 1.00 0.00 N ATOM 271 CA SER A 16 -7.367 3.358 -1.677 1.00 0.00 C ATOM 272 C SER A 16 -8.822 3.034 -1.343 1.00 0.00 C ATOM 273 O SER A 16 -9.709 3.845 -1.516 1.00 0.00 O ATOM 274 CB SER A 16 -7.082 3.114 -3.158 1.00 0.00 C ATOM 275 OG SER A 16 -8.244 3.423 -3.917 1.00 0.00 O ATOM 0 H SER A 16 -5.886 1.826 -1.538 1.00 0.00 H new ATOM 0 HA SER A 16 -7.204 4.400 -1.403 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.245 3.731 -3.486 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.794 2.075 -3.318 1.00 0.00 H new ATOM 0 HG SER A 16 -8.064 3.269 -4.868 1.00 0.00 H new ATOM 281 N ALA A 17 -9.065 1.855 -0.855 1.00 0.00 N ATOM 282 CA ALA A 17 -10.457 1.464 -0.492 1.00 0.00 C ATOM 283 C ALA A 17 -10.769 1.940 0.927 1.00 0.00 C ATOM 284 O ALA A 17 -11.826 2.478 1.197 1.00 0.00 O ATOM 285 CB ALA A 17 -10.475 -0.062 -0.563 1.00 0.00 C ATOM 0 H ALA A 17 -8.358 1.139 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.202 1.905 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.470 -0.426 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.219 -0.382 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.748 -0.468 0.141 1.00 0.00 H new ATOM 291 N LYS A 18 -9.852 1.747 1.832 1.00 0.00 N ATOM 292 CA LYS A 18 -10.080 2.188 3.236 1.00 0.00 C ATOM 293 C LYS A 18 -10.252 3.707 3.281 1.00 0.00 C ATOM 294 O LYS A 18 -10.767 4.260 4.233 1.00 0.00 O ATOM 295 CB LYS A 18 -8.819 1.740 3.989 1.00 0.00 C ATOM 296 CG LYS A 18 -8.575 2.638 5.205 1.00 0.00 C ATOM 297 CD LYS A 18 -9.701 2.441 6.221 1.00 0.00 C ATOM 298 CE LYS A 18 -9.102 2.274 7.620 1.00 0.00 C ATOM 299 NZ LYS A 18 -8.557 3.616 7.980 1.00 0.00 N ATOM 0 H LYS A 18 -8.951 1.301 1.660 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.981 1.764 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.928 0.704 4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.957 1.778 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.614 2.398 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.529 3.682 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.376 3.297 6.202 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.292 1.563 5.959 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.859 1.952 8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.317 1.517 7.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.380 3.656 9.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.666 3.778 7.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.244 4.351 7.719 1.00 0.00 H new ATOM 313 N LYS A 19 -9.823 4.381 2.256 1.00 0.00 N ATOM 314 CA LYS A 19 -9.958 5.865 2.225 1.00 0.00 C ATOM 315 C LYS A 19 -11.331 6.266 1.680 1.00 0.00 C ATOM 316 O LYS A 19 -12.139 6.852 2.373 1.00 0.00 O ATOM 317 CB LYS A 19 -8.851 6.352 1.290 1.00 0.00 C ATOM 318 CG LYS A 19 -7.493 6.173 1.969 1.00 0.00 C ATOM 319 CD LYS A 19 -6.399 6.785 1.091 1.00 0.00 C ATOM 320 CE LYS A 19 -6.127 8.225 1.536 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.503 8.880 0.352 1.00 0.00 N ATOM 0 H LYS A 19 -9.382 3.969 1.433 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.872 6.301 3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.878 5.793 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.008 7.401 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.498 6.651 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.293 5.114 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.487 6.193 1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.707 6.769 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.048 8.729 1.827 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.462 8.253 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.287 9.872 0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.625 8.382 0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.162 8.844 -0.452 1.00 0.00 H new ATOM 335 N PHE A 20 -11.595 5.967 0.437 1.00 0.00 N ATOM 336 CA PHE A 20 -12.900 6.339 -0.161 1.00 0.00 C ATOM 337 C PHE A 20 -13.861 5.146 -0.130 1.00 0.00 C ATOM 338 O PHE A 20 -14.470 4.811 -1.127 1.00 0.00 O ATOM 339 CB PHE A 20 -12.546 6.710 -1.596 1.00 0.00 C ATOM 340 CG PHE A 20 -13.304 7.947 -2.007 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.700 7.915 -2.123 1.00 0.00 C ATOM 342 CD2 PHE A 20 -12.608 9.133 -2.270 1.00 0.00 C ATOM 343 CE1 PHE A 20 -15.397 9.070 -2.503 1.00 0.00 C ATOM 344 CE2 PHE A 20 -13.304 10.286 -2.649 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.699 10.254 -2.765 1.00 0.00 C ATOM 0 H PHE A 20 -10.956 5.478 -0.190 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.399 7.148 0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.474 6.885 -1.682 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.789 5.885 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.238 7.001 -1.920 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.532 9.158 -2.180 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.473 9.046 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -12.766 11.200 -2.852 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.237 11.144 -3.057 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.026 4.485 0.983 1.00 0.00 N TER 358 NH2 A 21