USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 1 LYS N :NH3+ -117:sc= 0.188 (180deg=-0.0606) USER MOD Set 1.2: A 2 ASN : amide:sc= -4.8! C(o=-4.6!,f=-5.1!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.224 (180deg=-0.509) USER MOD Single : A 12 HIS : no HD1:sc= -2.47 K(o=-2.5,f=-0.59) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 2.976 1.234 -1.293 1.00 0.00 C ATOM 4 O LYS A 1 4.104 1.202 -0.804 1.00 0.00 O ATOM 5 CB LYS A 1 1.125 -0.114 -2.440 1.00 0.00 C ATOM 6 CG LYS A 1 0.448 -1.486 -2.474 1.00 0.00 C ATOM 7 CD LYS A 1 -1.042 -1.371 -2.144 1.00 0.00 C ATOM 8 CE LYS A 1 -1.468 -2.451 -1.148 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.930 -2.669 -1.215 1.00 0.00 N ATOM 0 H1 LYS A 1 1.588 -0.834 0.563 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.544 0.864 0.537 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.306 -0.030 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 1 2.723 -0.874 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.368 0.668 -2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.679 0.045 -3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.572 -1.932 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.932 -2.152 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.251 -0.385 -1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.629 -1.462 -3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.945 -3.382 -1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.184 -2.155 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.203 -3.405 -0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.424 -1.783 -0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.192 -2.972 -2.175 1.00 0.00 H new ATOM 23 N ASN A 2 2.446 2.294 -1.886 1.00 0.00 N ATOM 24 CA ASN A 2 3.190 3.536 -2.004 1.00 0.00 C ATOM 25 C ASN A 2 4.640 3.224 -2.378 1.00 0.00 C ATOM 26 O ASN A 2 5.485 3.042 -1.502 1.00 0.00 O ATOM 27 CB ASN A 2 3.197 4.301 -0.679 1.00 0.00 C ATOM 28 CG ASN A 2 3.376 3.347 0.504 1.00 0.00 C ATOM 29 OD1 ASN A 2 2.430 2.781 1.027 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.639 3.202 0.895 1.00 0.00 N ATOM 0 H ASN A 2 1.510 2.318 -2.290 1.00 0.00 H new ATOM 0 HA ASN A 2 2.710 4.145 -2.770 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.002 5.036 -0.683 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.263 4.852 -0.568 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.863 2.587 1.677 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.383 3.706 0.413 1.00 0.00 H new ATOM 37 N LEU A 3 4.884 3.171 -3.679 1.00 0.00 N ATOM 38 CA LEU A 3 6.218 2.884 -4.179 1.00 0.00 C ATOM 39 C LEU A 3 7.070 4.153 -4.105 1.00 0.00 C ATOM 40 O LEU A 3 8.236 4.145 -4.495 1.00 0.00 O ATOM 41 CB LEU A 3 6.144 2.273 -5.580 1.00 0.00 C ATOM 42 CG LEU A 3 5.908 0.763 -5.642 1.00 0.00 C ATOM 43 CD1 LEU A 3 7.227 0.007 -5.809 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.122 0.281 -4.421 1.00 0.00 C ATOM 0 H LEU A 3 4.181 3.322 -4.402 1.00 0.00 H new ATOM 0 HA LEU A 3 6.706 2.136 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.343 2.769 -6.129 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.074 2.497 -6.102 1.00 0.00 H new ATOM 0 HG LEU A 3 5.301 0.548 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.030 -1.064 -5.850 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.713 0.322 -6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.880 0.223 -4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.968 -0.796 -4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.682 0.510 -3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.156 0.785 -4.388 1.00 0.00 H new ATOM 56 N ARG A 4 6.454 5.212 -3.602 1.00 0.00 N ATOM 57 CA ARG A 4 7.141 6.486 -3.471 1.00 0.00 C ATOM 58 C ARG A 4 8.325 6.354 -2.511 1.00 0.00 C ATOM 59 O ARG A 4 9.478 6.485 -2.919 1.00 0.00 O ATOM 60 CB ARG A 4 6.195 7.572 -2.958 1.00 0.00 C ATOM 61 CG ARG A 4 5.000 7.747 -3.897 1.00 0.00 C ATOM 62 CD ARG A 4 5.102 9.060 -4.677 1.00 0.00 C ATOM 63 NE ARG A 4 5.883 8.853 -5.917 1.00 0.00 N ATOM 64 CZ ARG A 4 6.021 9.773 -6.881 1.00 0.00 C ATOM 65 NH1 ARG A 4 5.430 10.969 -6.754 1.00 0.00 N ATOM 66 NH2 ARG A 4 6.748 9.497 -7.971 1.00 0.00 N ATOM 0 H ARG A 4 5.486 5.214 -3.280 1.00 0.00 H new ATOM 0 HA ARG A 4 7.501 6.772 -4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.843 7.311 -1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.733 8.516 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.954 6.909 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.075 7.733 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.105 9.425 -4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.578 9.823 -4.061 1.00 0.00 H new ATOM 0 HE ARG A 4 6.345 7.953 -6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.876 11.178 -5.924 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.535 11.670 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.197 8.586 -8.067 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.853 10.198 -8.705 1.00 0.00 H new ATOM 80 N ARG A 5 7.999 6.097 -1.253 1.00 0.00 N ATOM 81 CA ARG A 5 9.021 5.947 -0.231 1.00 0.00 C ATOM 82 C ARG A 5 10.095 4.961 -0.695 1.00 0.00 C ATOM 83 O ARG A 5 11.250 5.056 -0.282 1.00 0.00 O ATOM 84 CB ARG A 5 8.416 5.449 1.084 1.00 0.00 C ATOM 85 CG ARG A 5 7.333 6.406 1.587 1.00 0.00 C ATOM 86 CD ARG A 5 6.818 5.977 2.962 1.00 0.00 C ATOM 87 NE ARG A 5 5.396 6.360 3.112 1.00 0.00 N ATOM 88 CZ ARG A 5 4.603 5.930 4.102 1.00 0.00 C ATOM 89 NH1 ARG A 5 5.087 5.101 5.036 1.00 0.00 N ATOM 90 NH2 ARG A 5 3.325 6.330 4.159 1.00 0.00 N ATOM 0 H ARG A 5 7.042 5.989 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 5 9.469 6.926 -0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.990 4.456 0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.200 5.353 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.735 7.418 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.507 6.431 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.927 4.899 3.080 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.414 6.446 3.745 1.00 0.00 H new ATOM 0 HE ARG A 5 4.995 6.991 2.418 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.060 4.797 4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.483 4.774 5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.956 6.962 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.721 6.002 4.913 1.00 0.00 H new ATOM 104 N ILE A 6 9.677 4.038 -1.548 1.00 0.00 N ATOM 105 CA ILE A 6 10.589 3.036 -2.073 1.00 0.00 C ATOM 106 C ILE A 6 11.671 3.725 -2.906 1.00 0.00 C ATOM 107 O ILE A 6 12.861 3.485 -2.706 1.00 0.00 O ATOM 108 CB ILE A 6 9.818 1.957 -2.837 1.00 0.00 C ATOM 109 CG1 ILE A 6 8.737 1.328 -1.956 1.00 0.00 C ATOM 110 CG2 ILE A 6 10.770 0.908 -3.414 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.295 -0.026 -2.513 1.00 0.00 C ATOM 0 H ILE A 6 8.719 3.963 -1.889 1.00 0.00 H new ATOM 0 HA ILE A 6 11.095 2.517 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 6 9.312 2.430 -3.679 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.117 1.202 -0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.879 1.997 -1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.197 0.153 -3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.469 1.388 -4.098 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.324 0.434 -2.603 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.526 -0.451 -1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.893 0.107 -3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.150 -0.700 -2.551 1.00 0.00 H new ATOM 123 N ILE A 7 11.220 4.567 -3.824 1.00 0.00 N ATOM 124 CA ILE A 7 12.135 5.293 -4.689 1.00 0.00 C ATOM 125 C ILE A 7 13.290 5.847 -3.852 1.00 0.00 C ATOM 126 O ILE A 7 14.402 6.009 -4.352 1.00 0.00 O ATOM 127 CB ILE A 7 11.385 6.362 -5.486 1.00 0.00 C ATOM 128 CG1 ILE A 7 11.871 6.405 -6.936 1.00 0.00 C ATOM 129 CG2 ILE A 7 11.490 7.728 -4.805 1.00 0.00 C ATOM 130 CD1 ILE A 7 13.398 6.344 -7.005 1.00 0.00 C ATOM 0 H ILE A 7 10.233 4.763 -3.988 1.00 0.00 H new ATOM 0 HA ILE A 7 12.571 4.623 -5.430 1.00 0.00 H new ATOM 0 HB ILE A 7 10.329 6.094 -5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.445 5.569 -7.491 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.518 7.319 -7.415 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.948 8.470 -5.392 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.059 7.670 -3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.538 8.018 -4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 7 13.717 6.376 -8.047 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.821 7.194 -6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 7 13.746 5.418 -6.548 1.00 0.00 H new ATOM 142 N ARG A 8 12.986 6.122 -2.592 1.00 0.00 N ATOM 143 CA ARG A 8 13.985 6.654 -1.680 1.00 0.00 C ATOM 144 C ARG A 8 14.642 5.520 -0.891 1.00 0.00 C ATOM 145 O ARG A 8 15.688 5.713 -0.274 1.00 0.00 O ATOM 146 CB ARG A 8 13.362 7.653 -0.703 1.00 0.00 C ATOM 147 CG ARG A 8 11.943 8.030 -1.134 1.00 0.00 C ATOM 148 CD ARG A 8 11.425 9.225 -0.330 1.00 0.00 C ATOM 149 NE ARG A 8 11.343 10.421 -1.197 1.00 0.00 N ATOM 150 CZ ARG A 8 11.107 11.661 -0.747 1.00 0.00 C ATOM 151 NH1 ARG A 8 10.930 11.875 0.564 1.00 0.00 N ATOM 152 NH2 ARG A 8 11.050 12.687 -1.607 1.00 0.00 N ATOM 0 H ARG A 8 12.062 5.986 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 8 14.738 7.169 -2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.339 7.222 0.298 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.980 8.549 -0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.934 8.271 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.278 7.178 -0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.442 8.997 0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.088 9.421 0.513 1.00 0.00 H new ATOM 0 HE ARG A 8 11.474 10.294 -2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.975 11.094 1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.750 12.819 0.907 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.186 12.524 -2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.870 13.631 -1.264 1.00 0.00 H new ATOM 166 N LYS A 9 14.000 4.362 -0.937 1.00 0.00 N ATOM 167 CA LYS A 9 14.509 3.196 -0.233 1.00 0.00 C ATOM 168 C LYS A 9 15.810 2.736 -0.893 1.00 0.00 C ATOM 169 O LYS A 9 16.670 2.150 -0.237 1.00 0.00 O ATOM 170 CB LYS A 9 13.438 2.106 -0.158 1.00 0.00 C ATOM 171 CG LYS A 9 12.438 2.397 0.962 1.00 0.00 C ATOM 172 CD LYS A 9 11.264 1.416 0.917 1.00 0.00 C ATOM 173 CE LYS A 9 9.940 2.133 1.193 1.00 0.00 C ATOM 174 NZ LYS A 9 8.895 1.159 1.579 1.00 0.00 N ATOM 0 H LYS A 9 13.133 4.206 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 9 14.747 3.448 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.913 2.041 -1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.910 1.138 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.938 2.327 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.068 3.418 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.224 0.935 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.416 0.628 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.075 2.865 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.625 2.681 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.958 1.599 1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.951 0.326 0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.041 0.866 2.566 1.00 0.00 H new ATOM 188 N ILE A 10 15.914 3.018 -2.184 1.00 0.00 N ATOM 189 CA ILE A 10 17.096 2.640 -2.940 1.00 0.00 C ATOM 190 C ILE A 10 18.323 3.325 -2.335 1.00 0.00 C ATOM 191 O ILE A 10 19.261 2.657 -1.901 1.00 0.00 O ATOM 192 CB ILE A 10 16.897 2.936 -4.428 1.00 0.00 C ATOM 193 CG1 ILE A 10 16.262 4.312 -4.633 1.00 0.00 C ATOM 194 CG2 ILE A 10 16.091 1.825 -5.104 1.00 0.00 C ATOM 195 CD1 ILE A 10 17.204 5.242 -5.401 1.00 0.00 C ATOM 0 H ILE A 10 15.199 3.504 -2.725 1.00 0.00 H new ATOM 0 HA ILE A 10 17.265 1.565 -2.872 1.00 0.00 H new ATOM 0 HB ILE A 10 17.876 2.960 -4.906 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.325 4.206 -5.179 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.019 4.752 -3.666 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.964 2.059 -6.161 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.621 0.878 -5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.113 1.745 -4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.728 6.214 -5.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.131 5.365 -4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.425 4.811 -6.377 1.00 0.00 H new ATOM 207 N ILE A 11 18.278 4.649 -2.326 1.00 0.00 N ATOM 208 CA ILE A 11 19.375 5.431 -1.781 1.00 0.00 C ATOM 209 C ILE A 11 19.560 5.082 -0.303 1.00 0.00 C ATOM 210 O ILE A 11 20.561 5.457 0.306 1.00 0.00 O ATOM 211 CB ILE A 11 19.148 6.923 -2.037 1.00 0.00 C ATOM 212 CG1 ILE A 11 20.473 7.643 -2.292 1.00 0.00 C ATOM 213 CG2 ILE A 11 18.358 7.561 -0.893 1.00 0.00 C ATOM 214 CD1 ILE A 11 20.709 7.843 -3.790 1.00 0.00 C ATOM 0 H ILE A 11 17.499 5.200 -2.687 1.00 0.00 H new ATOM 0 HA ILE A 11 20.308 5.182 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 11 18.547 7.028 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 11 20.468 8.610 -1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 21.293 7.065 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.210 8.621 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 11 17.389 7.071 -0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.911 7.447 0.039 1.00 0.00 H new ATOM 0 HD11 ILE A 11 21.658 8.357 -3.943 1.00 0.00 H new ATOM 0 HD12 ILE A 11 20.737 6.873 -4.287 1.00 0.00 H new ATOM 0 HD13 ILE A 11 19.900 8.442 -4.209 1.00 0.00 H new ATOM 226 N HIS A 12 18.580 4.368 0.231 1.00 0.00 N ATOM 227 CA HIS A 12 18.623 3.965 1.626 1.00 0.00 C ATOM 228 C HIS A 12 19.228 2.564 1.737 1.00 0.00 C ATOM 229 O HIS A 12 20.256 2.377 2.386 1.00 0.00 O ATOM 230 CB HIS A 12 17.235 4.063 2.263 1.00 0.00 C ATOM 231 CG HIS A 12 17.206 3.708 3.730 1.00 0.00 C ATOM 232 ND1 HIS A 12 16.651 4.535 4.691 1.00 0.00 N ATOM 233 CD2 HIS A 12 17.668 2.607 4.390 1.00 0.00 C ATOM 234 CE1 HIS A 12 16.780 3.950 5.872 1.00 0.00 C ATOM 235 NE2 HIS A 12 17.411 2.755 5.684 1.00 0.00 N ATOM 0 H HIS A 12 17.752 4.058 -0.277 1.00 0.00 H new ATOM 0 HA HIS A 12 19.265 4.646 2.185 1.00 0.00 H new ATOM 0 HB2 HIS A 12 16.860 5.079 2.138 1.00 0.00 H new ATOM 0 HB3 HIS A 12 16.553 3.403 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.159 1.759 3.937 1.00 0.00 H new ATOM 0 HE1 HIS A 12 16.445 4.349 6.818 1.00 0.00 H new ATOM 0 HE2 HIS A 12 17.646 2.086 6.417 1.00 0.00 H new ATOM 244 N ILE A 13 18.565 1.615 1.092 1.00 0.00 N ATOM 245 CA ILE A 13 19.025 0.237 1.110 1.00 0.00 C ATOM 246 C ILE A 13 20.475 0.181 0.627 1.00 0.00 C ATOM 247 O ILE A 13 21.303 -0.512 1.216 1.00 0.00 O ATOM 248 CB ILE A 13 18.075 -0.655 0.307 1.00 0.00 C ATOM 249 CG1 ILE A 13 16.692 -0.709 0.959 1.00 0.00 C ATOM 250 CG2 ILE A 13 18.670 -2.051 0.109 1.00 0.00 C ATOM 251 CD1 ILE A 13 16.775 -0.382 2.451 1.00 0.00 C ATOM 0 H ILE A 13 17.713 1.773 0.554 1.00 0.00 H new ATOM 0 HA ILE A 13 19.012 -0.155 2.127 1.00 0.00 H new ATOM 0 HB ILE A 13 17.948 -0.216 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 13 16.025 -0.002 0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.261 -1.701 0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.975 -2.665 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 13 19.614 -1.971 -0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 13 18.845 -2.513 1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 13 15.778 -0.428 2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.423 -1.105 2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 13 17.183 0.620 2.582 1.00 0.00 H new ATOM 263 N ILE A 14 20.739 0.921 -0.440 1.00 0.00 N ATOM 264 CA ILE A 14 22.076 0.964 -1.009 1.00 0.00 C ATOM 265 C ILE A 14 23.049 1.527 0.029 1.00 0.00 C ATOM 266 O ILE A 14 24.153 1.012 0.194 1.00 0.00 O ATOM 267 CB ILE A 14 22.071 1.737 -2.329 1.00 0.00 C ATOM 268 CG1 ILE A 14 21.143 1.074 -3.349 1.00 0.00 C ATOM 269 CG2 ILE A 14 23.492 1.904 -2.871 1.00 0.00 C ATOM 270 CD1 ILE A 14 20.859 2.012 -4.524 1.00 0.00 C ATOM 0 H ILE A 14 20.050 1.496 -0.926 1.00 0.00 H new ATOM 0 HA ILE A 14 22.418 -0.041 -1.255 1.00 0.00 H new ATOM 0 HB ILE A 14 21.679 2.736 -2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.598 0.154 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.206 0.796 -2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 14 23.461 2.457 -3.810 1.00 0.00 H new ATOM 0 HG22 ILE A 14 24.095 2.452 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 14 23.934 0.922 -3.042 1.00 0.00 H new ATOM 0 HD11 ILE A 14 20.197 1.516 -5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.382 2.921 -4.157 1.00 0.00 H new ATOM 0 HD13 ILE A 14 21.795 2.269 -5.019 1.00 0.00 H new ATOM 282 N LYS A 15 22.603 2.577 0.703 1.00 0.00 N ATOM 283 CA LYS A 15 23.420 3.216 1.721 1.00 0.00 C ATOM 284 C LYS A 15 23.425 2.350 2.982 1.00 0.00 C ATOM 285 O LYS A 15 24.486 2.026 3.513 1.00 0.00 O ATOM 286 CB LYS A 15 22.951 4.652 1.962 1.00 0.00 C ATOM 287 CG LYS A 15 23.964 5.659 1.416 1.00 0.00 C ATOM 288 CD LYS A 15 24.434 6.616 2.514 1.00 0.00 C ATOM 289 CE LYS A 15 25.250 5.874 3.575 1.00 0.00 C ATOM 290 NZ LYS A 15 25.347 6.682 4.811 1.00 0.00 N ATOM 0 H LYS A 15 21.686 3.001 0.564 1.00 0.00 H new ATOM 0 HA LYS A 15 24.454 3.296 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.984 4.808 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.808 4.817 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.821 5.129 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.514 6.227 0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 15 25.038 7.410 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.571 7.092 2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 15 24.783 4.914 3.796 1.00 0.00 H new ATOM 0 HE3 LYS A 15 26.248 5.662 3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 25.904 6.165 5.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 25.813 7.587 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 24.393 6.863 5.183 1.00 0.00 H new ATOM 304 N LYS A 16 22.226 2.000 3.426 1.00 0.00 N ATOM 305 CA LYS A 16 22.079 1.178 4.615 1.00 0.00 C ATOM 306 C LYS A 16 22.655 -0.213 4.343 1.00 0.00 C ATOM 307 O LYS A 16 23.425 -0.737 5.146 1.00 0.00 O ATOM 308 CB LYS A 16 20.620 1.160 5.076 1.00 0.00 C ATOM 309 CG LYS A 16 20.528 1.045 6.599 1.00 0.00 C ATOM 310 CD LYS A 16 21.614 0.117 7.145 1.00 0.00 C ATOM 311 CE LYS A 16 21.296 -0.316 8.578 1.00 0.00 C ATOM 312 NZ LYS A 16 22.316 -1.269 9.070 1.00 0.00 N ATOM 0 H LYS A 16 21.348 2.271 2.983 1.00 0.00 H new ATOM 0 HA LYS A 16 22.646 1.602 5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.119 2.070 4.745 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.099 0.323 4.612 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.629 2.033 7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.545 0.666 6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.701 -0.762 6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.578 0.625 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.262 0.558 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.310 -0.779 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.085 -1.553 10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.329 -2.110 8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.252 -0.815 9.054 1.00 0.00 H new ATOM 326 N TYR A 17 22.259 -0.771 3.208 1.00 0.00 N ATOM 327 CA TYR A 17 22.727 -2.091 2.820 1.00 0.00 C ATOM 328 C TYR A 17 23.871 -1.992 1.809 1.00 0.00 C ATOM 329 O TYR A 17 25.022 -2.277 2.139 1.00 0.00 O ATOM 330 CB TYR A 17 21.535 -2.782 2.156 1.00 0.00 C ATOM 331 CG TYR A 17 21.122 -4.093 2.829 1.00 0.00 C ATOM 332 CD1 TYR A 17 21.967 -5.183 2.793 1.00 0.00 C ATOM 333 CD2 TYR A 17 19.904 -4.185 3.472 1.00 0.00 C ATOM 334 CE1 TYR A 17 21.579 -6.417 3.426 1.00 0.00 C ATOM 335 CE2 TYR A 17 19.516 -5.419 4.105 1.00 0.00 C ATOM 336 CZ TYR A 17 20.372 -6.474 4.050 1.00 0.00 C ATOM 337 OH TYR A 17 20.005 -7.639 4.648 1.00 0.00 O ATOM 0 H TYR A 17 21.619 -0.333 2.545 1.00 0.00 H new ATOM 0 HA TYR A 17 23.098 -2.637 3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 17 20.685 -2.100 2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 17 21.779 -2.982 1.113 1.00 0.00 H new ATOM 0 HD1 TYR A 17 22.920 -5.111 2.290 1.00 0.00 H new ATOM 0 HD2 TYR A 17 19.242 -3.332 3.500 1.00 0.00 H new ATOM 0 HE1 TYR A 17 22.232 -7.277 3.406 1.00 0.00 H new ATOM 0 HE2 TYR A 17 18.566 -5.505 4.612 1.00 0.00 H new ATOM 0 HH TYR A 17 19.120 -7.533 5.055 1.00 0.00 H new ATOM 347 N GLY A 18 23.516 -1.587 0.599 1.00 0.00 N ATOM 348 CA GLY A 18 24.499 -1.448 -0.462 1.00 0.00 C ATOM 349 C GLY A 18 25.864 -1.052 0.104 1.00 0.00 C ATOM 350 O GLY A 18 26.478 -0.092 -0.359 1.00 0.00 O ATOM 0 H GLY A 18 22.561 -1.351 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.586 -2.388 -1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 18 24.165 -0.695 -1.176 1.00 0.00 H new TER 354 GLY A 18