USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 Single : A 1 LYS N :NH3+ 178:sc= -0.281 (180deg=-0.297) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0567 X(o=-0.057,f=-0.34) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -4.65! K(o=-4.6!,f=-2.8) USER MOD Single : A 15 LYS NZ :NH3+ 137:sc= -0.299 (180deg=-1.43!) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0.557 (180deg=0.412) 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 3.254 -0.966 -1.126 1.00 0.00 C ATOM 4 O LYS A 1 3.477 -1.791 -2.010 1.00 0.00 O ATOM 5 CB LYS A 1 2.481 1.425 -1.626 1.00 0.00 C ATOM 6 CG LYS A 1 3.491 1.992 -0.626 1.00 0.00 C ATOM 7 CD LYS A 1 3.781 3.466 -0.916 1.00 0.00 C ATOM 8 CE LYS A 1 3.907 4.265 0.383 1.00 0.00 C ATOM 9 NZ LYS A 1 5.305 4.249 0.867 1.00 0.00 N ATOM 0 H1 LYS A 1 0.542 0.681 -0.066 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.943 -0.951 0.176 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.954 0.271 0.783 1.00 0.00 H new ATOM 0 HA LYS A 1 1.449 -0.358 -2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.914 1.428 -2.627 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.598 2.064 -1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.103 1.886 0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.417 1.419 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.703 3.553 -1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.982 3.884 -1.528 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.585 5.293 0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.248 3.843 1.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.373 4.796 1.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.600 3.268 1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.926 4.673 0.148 1.00 0.00 H new ATOM 23 N ASN A 2 3.979 -0.831 -0.025 1.00 0.00 N ATOM 24 CA ASN A 2 5.131 -1.681 0.221 1.00 0.00 C ATOM 25 C ASN A 2 4.709 -2.864 1.095 1.00 0.00 C ATOM 26 O ASN A 2 3.524 -3.040 1.377 1.00 0.00 O ATOM 27 CB ASN A 2 6.232 -0.917 0.960 1.00 0.00 C ATOM 28 CG ASN A 2 7.293 -0.404 -0.016 1.00 0.00 C ATOM 29 OD1 ASN A 2 7.791 -1.124 -0.866 1.00 0.00 O ATOM 30 ND2 ASN A 2 7.609 0.876 0.153 1.00 0.00 N ATOM 0 H ASN A 2 3.791 -0.146 0.707 1.00 0.00 H new ATOM 0 HA ASN A 2 5.512 -2.020 -0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.796 -0.078 1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.698 -1.568 1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.307 1.313 -0.449 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.153 1.422 0.885 1.00 0.00 H new ATOM 37 N LEU A 3 5.700 -3.645 1.498 1.00 0.00 N ATOM 38 CA LEU A 3 5.446 -4.806 2.333 1.00 0.00 C ATOM 39 C LEU A 3 4.291 -5.613 1.739 1.00 0.00 C ATOM 40 O LEU A 3 3.656 -6.402 2.438 1.00 0.00 O ATOM 41 CB LEU A 3 5.218 -4.381 3.785 1.00 0.00 C ATOM 42 CG LEU A 3 6.470 -4.001 4.578 1.00 0.00 C ATOM 43 CD1 LEU A 3 7.366 -5.219 4.805 1.00 0.00 C ATOM 44 CD2 LEU A 3 7.221 -2.854 3.899 1.00 0.00 C ATOM 0 H LEU A 3 6.681 -3.496 1.262 1.00 0.00 H new ATOM 0 HA LEU A 3 6.317 -5.462 2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.537 -3.530 3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.715 -5.196 4.306 1.00 0.00 H new ATOM 0 HG LEU A 3 6.158 -3.645 5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.249 -4.921 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.816 -5.976 5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.673 -5.629 3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.107 -2.603 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.521 -3.159 2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.571 -1.982 3.833 1.00 0.00 H new ATOM 56 N ARG A 4 4.053 -5.389 0.455 1.00 0.00 N ATOM 57 CA ARG A 4 2.985 -6.086 -0.241 1.00 0.00 C ATOM 58 C ARG A 4 3.049 -7.586 0.054 1.00 0.00 C ATOM 59 O ARG A 4 2.040 -8.199 0.399 1.00 0.00 O ATOM 60 CB ARG A 4 3.076 -5.866 -1.752 1.00 0.00 C ATOM 61 CG ARG A 4 3.154 -4.375 -2.085 1.00 0.00 C ATOM 62 CD ARG A 4 3.082 -4.146 -3.596 1.00 0.00 C ATOM 63 NE ARG A 4 4.347 -3.549 -4.079 1.00 0.00 N ATOM 64 CZ ARG A 4 4.638 -3.348 -5.372 1.00 0.00 C ATOM 65 NH1 ARG A 4 3.756 -3.696 -6.318 1.00 0.00 N ATOM 66 NH2 ARG A 4 5.810 -2.800 -5.717 1.00 0.00 N ATOM 0 H ARG A 4 4.582 -4.734 -0.122 1.00 0.00 H new ATOM 0 HA ARG A 4 2.038 -5.682 0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.955 -6.377 -2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.207 -6.306 -2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.337 -3.846 -1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.083 -3.960 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.898 -5.091 -4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.246 -3.488 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 4 5.041 -3.273 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.864 -4.114 -6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.977 -3.543 -7.302 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.481 -2.536 -4.996 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.032 -2.647 -6.701 1.00 0.00 H new ATOM 80 N ARG A 5 4.247 -8.135 -0.093 1.00 0.00 N ATOM 81 CA ARG A 5 4.456 -9.551 0.153 1.00 0.00 C ATOM 82 C ARG A 5 4.203 -9.877 1.627 1.00 0.00 C ATOM 83 O ARG A 5 3.760 -10.976 1.956 1.00 0.00 O ATOM 84 CB ARG A 5 5.880 -9.970 -0.217 1.00 0.00 C ATOM 85 CG ARG A 5 6.899 -8.935 0.264 1.00 0.00 C ATOM 86 CD ARG A 5 8.149 -9.615 0.825 1.00 0.00 C ATOM 87 NE ARG A 5 9.240 -8.626 0.975 1.00 0.00 N ATOM 88 CZ ARG A 5 10.505 -8.944 1.283 1.00 0.00 C ATOM 89 NH1 ARG A 5 10.846 -10.225 1.476 1.00 0.00 N ATOM 90 NH2 ARG A 5 11.428 -7.980 1.398 1.00 0.00 N ATOM 0 H ARG A 5 5.082 -7.624 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 5 3.753 -10.103 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.104 -10.940 0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.959 -10.088 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.177 -8.281 -0.563 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.448 -8.305 1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.924 -10.069 1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.465 -10.419 0.160 1.00 0.00 H new ATOM 0 HE ARG A 5 9.015 -7.641 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.143 -10.959 1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.809 -10.467 1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.168 -7.005 1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.391 -8.221 1.632 1.00 0.00 H new ATOM 104 N ILE A 6 4.495 -8.902 2.474 1.00 0.00 N ATOM 105 CA ILE A 6 4.305 -9.071 3.905 1.00 0.00 C ATOM 106 C ILE A 6 2.841 -8.798 4.256 1.00 0.00 C ATOM 107 O ILE A 6 2.235 -9.540 5.027 1.00 0.00 O ATOM 108 CB ILE A 6 5.296 -8.204 4.683 1.00 0.00 C ATOM 109 CG1 ILE A 6 6.732 -8.468 4.227 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.129 -8.400 6.192 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.525 -9.207 5.307 1.00 0.00 C ATOM 0 H ILE A 6 4.862 -7.991 2.197 1.00 0.00 H new ATOM 0 HA ILE A 6 4.518 -10.099 4.199 1.00 0.00 H new ATOM 0 HB ILE A 6 5.077 -7.158 4.467 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.723 -9.058 3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.222 -7.523 3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.845 -7.772 6.722 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.117 -8.122 6.485 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.306 -9.445 6.445 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.542 -9.382 4.956 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.553 -8.604 6.215 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.046 -10.162 5.521 1.00 0.00 H new ATOM 123 N ILE A 7 2.315 -7.730 3.673 1.00 0.00 N ATOM 124 CA ILE A 7 0.934 -7.350 3.915 1.00 0.00 C ATOM 125 C ILE A 7 0.013 -8.503 3.509 1.00 0.00 C ATOM 126 O ILE A 7 -0.798 -8.965 4.310 1.00 0.00 O ATOM 127 CB ILE A 7 0.611 -6.029 3.214 1.00 0.00 C ATOM 128 CG1 ILE A 7 1.574 -4.925 3.654 1.00 0.00 C ATOM 129 CG2 ILE A 7 -0.851 -5.635 3.432 1.00 0.00 C ATOM 130 CD1 ILE A 7 0.917 -3.547 3.542 1.00 0.00 C ATOM 0 H ILE A 7 2.821 -7.116 3.034 1.00 0.00 H new ATOM 0 HA ILE A 7 0.770 -7.169 4.977 1.00 0.00 H new ATOM 0 HB ILE A 7 0.750 -6.169 2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.887 -5.100 4.683 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.473 -4.955 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.054 -4.693 2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.501 -6.412 3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.041 -5.520 4.499 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.623 -2.780 3.861 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.627 -3.365 2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.033 -3.513 4.178 1.00 0.00 H new ATOM 142 N ARG A 8 0.170 -8.933 2.266 1.00 0.00 N ATOM 143 CA ARG A 8 -0.637 -10.023 1.744 1.00 0.00 C ATOM 144 C ARG A 8 -0.225 -11.346 2.393 1.00 0.00 C ATOM 145 O ARG A 8 -0.997 -12.304 2.401 1.00 0.00 O ATOM 146 CB ARG A 8 -0.489 -10.139 0.225 1.00 0.00 C ATOM 147 CG ARG A 8 0.780 -10.909 -0.144 1.00 0.00 C ATOM 148 CD ARG A 8 0.470 -12.035 -1.133 1.00 0.00 C ATOM 149 NE ARG A 8 -0.129 -11.476 -2.365 1.00 0.00 N ATOM 150 CZ ARG A 8 0.545 -10.744 -3.263 1.00 0.00 C ATOM 151 NH1 ARG A 8 1.844 -10.478 -3.070 1.00 0.00 N ATOM 152 NH2 ARG A 8 -0.080 -10.278 -4.352 1.00 0.00 N ATOM 0 H ARG A 8 0.844 -8.547 1.605 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.679 -9.808 1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.360 -10.645 -0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.457 -9.144 -0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.509 -10.227 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.232 -11.325 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.383 -12.578 -1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.215 -12.751 -0.678 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.117 -11.659 -2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.319 -10.833 -2.240 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.357 -9.921 -3.753 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.069 -10.480 -4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.433 -9.721 -5.035 1.00 0.00 H new ATOM 166 N LYS A 9 0.990 -11.357 2.920 1.00 0.00 N ATOM 167 CA LYS A 9 1.514 -12.547 3.569 1.00 0.00 C ATOM 168 C LYS A 9 0.523 -13.018 4.635 1.00 0.00 C ATOM 169 O LYS A 9 -0.025 -14.115 4.537 1.00 0.00 O ATOM 170 CB LYS A 9 2.921 -12.287 4.110 1.00 0.00 C ATOM 171 CG LYS A 9 3.970 -13.047 3.296 1.00 0.00 C ATOM 172 CD LYS A 9 4.230 -14.431 3.893 1.00 0.00 C ATOM 173 CE LYS A 9 4.217 -15.508 2.806 1.00 0.00 C ATOM 174 NZ LYS A 9 5.350 -16.443 2.989 1.00 0.00 N ATOM 0 H LYS A 9 1.627 -10.561 2.911 1.00 0.00 H new ATOM 0 HA LYS A 9 1.620 -13.359 2.849 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.135 -11.219 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.975 -12.592 5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.631 -13.150 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.899 -12.477 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.193 -14.436 4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.471 -14.656 4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.276 -16.057 2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.278 -15.041 1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.326 -17.167 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.246 -15.918 2.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.275 -16.902 3.919 1.00 0.00 H new ATOM 188 N GLY A 10 0.323 -12.166 5.630 1.00 0.00 N ATOM 189 CA GLY A 10 -0.593 -12.482 6.713 1.00 0.00 C ATOM 190 C GLY A 10 -1.931 -12.986 6.170 1.00 0.00 C ATOM 191 O GLY A 10 -2.603 -13.792 6.814 1.00 0.00 O ATOM 0 H GLY A 10 0.780 -11.257 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.150 -13.240 7.359 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.756 -11.596 7.326 1.00 0.00 H new ATOM 195 N ILE A 11 -2.280 -12.491 4.992 1.00 0.00 N ATOM 196 CA ILE A 11 -3.526 -12.882 4.355 1.00 0.00 C ATOM 197 C ILE A 11 -3.321 -14.201 3.608 1.00 0.00 C ATOM 198 O ILE A 11 -3.920 -15.217 3.960 1.00 0.00 O ATOM 199 CB ILE A 11 -4.054 -11.750 3.471 1.00 0.00 C ATOM 200 CG1 ILE A 11 -3.738 -10.383 4.083 1.00 0.00 C ATOM 201 CG2 ILE A 11 -5.548 -11.922 3.193 1.00 0.00 C ATOM 202 CD1 ILE A 11 -4.496 -9.270 3.358 1.00 0.00 C ATOM 0 H ILE A 11 -1.721 -11.822 4.462 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.298 -13.057 5.104 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.541 -11.799 2.511 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.007 -10.383 5.139 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.666 -10.194 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.897 -11.104 2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.716 -12.871 2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.097 -11.914 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.254 -8.309 3.812 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.207 -9.258 2.307 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.568 -9.449 3.437 1.00 0.00 H new ATOM 214 N HIS A 12 -2.473 -14.143 2.592 1.00 0.00 N ATOM 215 CA HIS A 12 -2.182 -15.321 1.792 1.00 0.00 C ATOM 216 C HIS A 12 -3.363 -16.292 1.860 1.00 0.00 C ATOM 217 O HIS A 12 -3.286 -17.323 2.526 1.00 0.00 O ATOM 218 CB HIS A 12 -0.863 -15.961 2.229 1.00 0.00 C ATOM 219 CG HIS A 12 0.309 -15.621 1.339 1.00 0.00 C ATOM 220 ND1 HIS A 12 1.163 -16.581 0.824 1.00 0.00 N ATOM 221 CD2 HIS A 12 0.758 -14.419 0.877 1.00 0.00 C ATOM 222 CE1 HIS A 12 2.081 -15.973 0.088 1.00 0.00 C ATOM 223 NE2 HIS A 12 1.829 -14.633 0.123 1.00 0.00 N ATOM 0 H HIS A 12 -1.978 -13.299 2.304 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.052 -15.034 0.749 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.637 -15.644 3.247 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.986 -17.044 2.252 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.097 -17.586 0.984 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.317 -13.456 1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.887 -16.454 -0.446 1.00 0.00 H new ATOM 232 N ILE A 13 -4.428 -15.927 1.161 1.00 0.00 N ATOM 233 CA ILE A 13 -5.623 -16.753 1.133 1.00 0.00 C ATOM 234 C ILE A 13 -5.896 -17.198 -0.306 1.00 0.00 C ATOM 235 O ILE A 13 -6.117 -18.381 -0.562 1.00 0.00 O ATOM 236 CB ILE A 13 -6.797 -16.019 1.783 1.00 0.00 C ATOM 237 CG1 ILE A 13 -6.415 -14.580 2.137 1.00 0.00 C ATOM 238 CG2 ILE A 13 -7.320 -16.788 2.998 1.00 0.00 C ATOM 239 CD1 ILE A 13 -7.640 -13.785 2.595 1.00 0.00 C ATOM 0 H ILE A 13 -4.488 -15.071 0.610 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.476 -17.657 1.724 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.611 -15.968 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.663 -14.583 2.926 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.966 -14.095 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.154 -16.244 3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.656 -17.777 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.523 -16.892 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.341 -12.766 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.380 -13.763 1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.072 -14.259 3.476 1.00 0.00 H new ATOM 251 N ILE A 14 -5.873 -16.227 -1.206 1.00 0.00 N ATOM 252 CA ILE A 14 -6.116 -16.503 -2.612 1.00 0.00 C ATOM 253 C ILE A 14 -5.194 -17.635 -3.071 1.00 0.00 C ATOM 254 O ILE A 14 -5.454 -18.279 -4.086 1.00 0.00 O ATOM 255 CB ILE A 14 -5.979 -15.225 -3.441 1.00 0.00 C ATOM 256 CG1 ILE A 14 -6.932 -14.139 -2.935 1.00 0.00 C ATOM 257 CG2 ILE A 14 -6.178 -15.513 -4.930 1.00 0.00 C ATOM 258 CD1 ILE A 14 -8.210 -14.097 -3.774 1.00 0.00 C ATOM 0 H ILE A 14 -5.690 -15.247 -0.989 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.140 -16.844 -2.762 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.964 -14.846 -3.319 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.184 -14.329 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.436 -13.169 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.075 -14.587 -5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.428 -16.229 -5.266 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -7.173 -15.928 -5.090 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.870 -13.317 -3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.957 -13.883 -4.812 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.716 -15.061 -3.715 1.00 0.00 H new ATOM 270 N LYS A 15 -4.136 -17.843 -2.301 1.00 0.00 N ATOM 271 CA LYS A 15 -3.175 -18.886 -2.616 1.00 0.00 C ATOM 272 C LYS A 15 -3.698 -20.228 -2.101 1.00 0.00 C ATOM 273 O LYS A 15 -3.397 -21.276 -2.671 1.00 0.00 O ATOM 274 CB LYS A 15 -1.790 -18.518 -2.079 1.00 0.00 C ATOM 275 CG LYS A 15 -1.410 -19.403 -0.890 1.00 0.00 C ATOM 276 CD LYS A 15 0.091 -19.697 -0.882 1.00 0.00 C ATOM 277 CE LYS A 15 0.433 -20.831 -1.850 1.00 0.00 C ATOM 278 NZ LYS A 15 0.874 -20.286 -3.153 1.00 0.00 N ATOM 0 H LYS A 15 -3.923 -17.307 -1.460 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.058 -18.983 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.048 -18.628 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.780 -17.471 -1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.692 -18.909 0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.967 -20.339 -0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.643 -18.799 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.407 -19.967 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.220 -21.455 -1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.438 -21.470 -1.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.701 -20.819 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.102 -20.372 -3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.130 -19.284 -3.042 1.00 0.00 H new ATOM 292 N LYS A 16 -4.471 -20.153 -1.027 1.00 0.00 N ATOM 293 CA LYS A 16 -5.039 -21.349 -0.429 1.00 0.00 C ATOM 294 C LYS A 16 -6.403 -21.633 -1.061 1.00 0.00 C ATOM 295 O LYS A 16 -7.302 -22.150 -0.400 1.00 0.00 O ATOM 296 CB LYS A 16 -5.082 -21.217 1.095 1.00 0.00 C ATOM 297 CG LYS A 16 -3.919 -20.364 1.605 1.00 0.00 C ATOM 298 CD LYS A 16 -4.231 -19.779 2.983 1.00 0.00 C ATOM 299 CE LYS A 16 -2.950 -19.562 3.790 1.00 0.00 C ATOM 300 NZ LYS A 16 -3.174 -18.567 4.863 1.00 0.00 N ATOM 0 H LYS A 16 -4.717 -19.282 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.408 -22.214 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.028 -20.767 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.039 -22.206 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.015 -20.971 1.660 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.719 -19.557 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.758 -18.832 2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.897 -20.451 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.623 -20.507 4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.152 -19.221 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.347 -18.543 5.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.315 -17.627 4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.018 -18.831 5.410 1.00 0.00 H new ATOM 314 N TYR A 17 -6.514 -21.282 -2.334 1.00 0.00 N ATOM 315 CA TYR A 17 -7.753 -21.492 -3.062 1.00 0.00 C ATOM 316 C TYR A 17 -7.501 -22.258 -4.363 1.00 0.00 C ATOM 317 O TYR A 17 -6.361 -22.371 -4.810 1.00 0.00 O ATOM 318 CB TYR A 17 -8.285 -20.098 -3.400 1.00 0.00 C ATOM 319 CG TYR A 17 -9.360 -19.592 -2.435 1.00 0.00 C ATOM 320 CD1 TYR A 17 -10.624 -20.144 -2.459 1.00 0.00 C ATOM 321 CD2 TYR A 17 -9.064 -18.583 -1.542 1.00 0.00 C ATOM 322 CE1 TYR A 17 -11.635 -19.667 -1.551 1.00 0.00 C ATOM 323 CE2 TYR A 17 -10.075 -18.106 -0.634 1.00 0.00 C ATOM 324 CZ TYR A 17 -11.311 -18.672 -0.683 1.00 0.00 C ATOM 325 OH TYR A 17 -12.265 -18.222 0.174 1.00 0.00 O ATOM 0 H TYR A 17 -5.766 -20.854 -2.879 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.455 -22.074 -2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.453 -19.394 -3.403 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.695 -20.112 -4.410 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.855 -20.934 -3.159 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.074 -18.151 -1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.629 -20.090 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.857 -17.317 0.070 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.891 -17.511 0.736 1.00 0.00 H new ATOM 335 N GLY A 18 -8.585 -22.764 -4.934 1.00 0.00 N ATOM 336 CA GLY A 18 -8.496 -23.515 -6.174 1.00 0.00 C ATOM 337 C GLY A 18 -8.718 -25.009 -5.927 1.00 0.00 C ATOM 338 O GLY A 18 -9.643 -25.602 -6.480 1.00 0.00 O ATOM 0 H GLY A 18 -9.529 -22.668 -4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.238 -23.145 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.518 -23.359 -6.628 1.00 0.00 H new TER 342 GLY A 18