USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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 9 LYS NZ :NH3+ 144:sc= -2.96! (180deg=0) USER MOD Set 1.2: A 12 HIS : no HE2:sc= -13.2! C(o=-16!,f=-16!) USER MOD Single : A 1 LYS N :NH3+ 176:sc= 0 (180deg=-0.0289) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0283 X(o=-0.028,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -147:sc= -0.0809 (180deg=-0.384) 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 2.886 1.292 -1.347 1.00 0.00 C ATOM 4 O LYS A 1 4.110 1.271 -1.229 1.00 0.00 O ATOM 5 CB LYS A 1 1.137 -0.233 -2.433 1.00 0.00 C ATOM 6 CG LYS A 1 1.017 -1.725 -2.752 1.00 0.00 C ATOM 7 CD LYS A 1 0.001 -1.966 -3.871 1.00 0.00 C ATOM 8 CE LYS A 1 0.226 -3.328 -4.531 1.00 0.00 C ATOM 9 NZ LYS A 1 0.029 -3.233 -5.994 1.00 0.00 N ATOM 0 H1 LYS A 1 0.720 -0.845 0.041 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.987 -0.009 0.802 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.732 0.853 0.049 1.00 0.00 H new ATOM 0 HA LYS A 1 2.784 -0.826 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.151 0.175 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.512 0.300 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.990 -2.117 -3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.714 -2.269 -1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.010 -1.916 -3.466 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.084 -1.177 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.235 -3.681 -4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.464 -4.060 -4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.185 -4.166 -6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.941 -2.917 -6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.704 -2.549 -6.392 1.00 0.00 H new ATOM 23 N ASN A 2 2.172 2.387 -1.566 1.00 0.00 N ATOM 24 CA ASN A 2 2.811 3.686 -1.685 1.00 0.00 C ATOM 25 C ASN A 2 2.176 4.656 -0.686 1.00 0.00 C ATOM 26 O ASN A 2 1.038 5.084 -0.870 1.00 0.00 O ATOM 27 CB ASN A 2 2.626 4.265 -3.089 1.00 0.00 C ATOM 28 CG ASN A 2 3.228 3.338 -4.147 1.00 0.00 C ATOM 29 OD1 ASN A 2 4.393 3.428 -4.498 1.00 0.00 O ATOM 30 ND2 ASN A 2 2.371 2.446 -4.635 1.00 0.00 N ATOM 0 H ASN A 2 1.157 2.401 -1.664 1.00 0.00 H new ATOM 0 HA ASN A 2 3.875 3.557 -1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.565 4.411 -3.289 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.099 5.245 -3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.676 1.783 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.409 2.425 -4.297 1.00 0.00 H new ATOM 37 N LEU A 3 2.939 4.974 0.349 1.00 0.00 N ATOM 38 CA LEU A 3 2.465 5.885 1.377 1.00 0.00 C ATOM 39 C LEU A 3 1.078 5.442 1.844 1.00 0.00 C ATOM 40 O LEU A 3 0.604 4.372 1.466 1.00 0.00 O ATOM 41 CB LEU A 3 2.513 7.330 0.875 1.00 0.00 C ATOM 42 CG LEU A 3 3.638 8.199 1.440 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.572 8.258 2.967 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.004 7.719 0.944 1.00 0.00 C ATOM 0 H LEU A 3 3.883 4.617 0.498 1.00 0.00 H new ATOM 0 HA LEU A 3 3.120 5.852 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.604 7.314 -0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.561 7.806 1.108 1.00 0.00 H new ATOM 0 HG LEU A 3 3.501 9.216 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.383 8.882 3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.616 8.682 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.670 7.252 3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.786 8.354 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.165 6.689 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.035 7.772 -0.144 1.00 0.00 H new ATOM 56 N ARG A 4 0.465 6.287 2.660 1.00 0.00 N ATOM 57 CA ARG A 4 -0.859 5.996 3.183 1.00 0.00 C ATOM 58 C ARG A 4 -0.752 5.327 4.555 1.00 0.00 C ATOM 59 O ARG A 4 -1.198 4.195 4.735 1.00 0.00 O ATOM 60 CB ARG A 4 -1.636 5.080 2.236 1.00 0.00 C ATOM 61 CG ARG A 4 -3.145 5.247 2.427 1.00 0.00 C ATOM 62 CD ARG A 4 -3.857 3.894 2.376 1.00 0.00 C ATOM 63 NE ARG A 4 -4.968 3.869 3.353 1.00 0.00 N ATOM 64 CZ ARG A 4 -5.984 2.996 3.314 1.00 0.00 C ATOM 65 NH1 ARG A 4 -6.036 2.072 2.345 1.00 0.00 N ATOM 66 NH2 ARG A 4 -6.948 3.048 4.243 1.00 0.00 N ATOM 0 H ARG A 4 0.861 7.174 2.972 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.394 6.941 3.276 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.369 5.307 1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.356 4.042 2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.343 5.730 3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.543 5.901 1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.241 3.714 1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.151 3.094 2.596 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.960 4.560 4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.302 2.033 1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.809 1.407 2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.909 3.752 4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.721 2.384 4.213 1.00 0.00 H new ATOM 80 N ARG A 5 -0.157 6.056 5.489 1.00 0.00 N ATOM 81 CA ARG A 5 0.014 5.548 6.839 1.00 0.00 C ATOM 82 C ARG A 5 1.312 4.745 6.944 1.00 0.00 C ATOM 83 O ARG A 5 1.844 4.558 8.037 1.00 0.00 O ATOM 84 CB ARG A 5 -1.162 4.657 7.245 1.00 0.00 C ATOM 85 CG ARG A 5 -1.515 4.853 8.721 1.00 0.00 C ATOM 86 CD ARG A 5 -0.255 4.858 9.590 1.00 0.00 C ATOM 87 NE ARG A 5 -0.622 5.030 11.013 1.00 0.00 N ATOM 88 CZ ARG A 5 0.205 5.516 11.949 1.00 0.00 C ATOM 89 NH1 ARG A 5 1.451 5.881 11.618 1.00 0.00 N ATOM 90 NH2 ARG A 5 -0.214 5.636 13.216 1.00 0.00 N ATOM 0 H ARG A 5 0.212 6.994 5.337 1.00 0.00 H new ATOM 0 HA ARG A 5 0.057 6.404 7.512 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.029 4.889 6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.911 3.612 7.063 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.053 5.793 8.848 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.183 4.056 9.048 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.292 3.925 9.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.409 5.664 9.277 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.563 4.762 11.300 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.770 5.789 10.654 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.080 6.251 12.330 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.162 5.357 13.468 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.415 6.006 13.928 1.00 0.00 H new ATOM 104 N ILE A 6 1.785 4.293 5.792 1.00 0.00 N ATOM 105 CA ILE A 6 3.012 3.516 5.740 1.00 0.00 C ATOM 106 C ILE A 6 3.965 4.001 6.834 1.00 0.00 C ATOM 107 O ILE A 6 4.707 3.209 7.411 1.00 0.00 O ATOM 108 CB ILE A 6 3.615 3.559 4.334 1.00 0.00 C ATOM 109 CG1 ILE A 6 2.698 2.870 3.322 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.026 2.968 4.325 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.488 2.390 2.104 1.00 0.00 C ATOM 0 H ILE A 6 1.341 4.450 4.887 1.00 0.00 H new ATOM 0 HA ILE A 6 2.806 2.465 5.940 1.00 0.00 H new ATOM 0 HB ILE A 6 3.701 4.602 4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.201 2.023 3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.917 3.561 3.004 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.432 3.011 3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.665 3.541 4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.988 1.931 4.657 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.812 1.904 1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.964 3.243 1.620 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.252 1.681 2.422 1.00 0.00 H new ATOM 123 N THR A 7 3.913 5.301 7.085 1.00 0.00 N ATOM 124 CA THR A 7 4.763 5.901 8.099 1.00 0.00 C ATOM 125 C THR A 7 4.942 4.944 9.280 1.00 0.00 C ATOM 126 O THR A 7 5.998 4.920 9.910 1.00 0.00 O ATOM 127 CB THR A 7 4.150 7.246 8.495 1.00 0.00 C ATOM 128 OG1 THR A 7 4.936 8.206 7.794 1.00 0.00 O ATOM 129 CG2 THR A 7 4.378 7.583 9.969 1.00 0.00 C ATOM 0 H THR A 7 3.296 5.955 6.604 1.00 0.00 H new ATOM 0 HA THR A 7 5.766 6.085 7.715 1.00 0.00 H new ATOM 0 HB THR A 7 3.080 7.231 8.288 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.606 9.107 7.992 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.923 8.547 10.196 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.926 6.812 10.593 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.448 7.630 10.170 1.00 0.00 H new ATOM 137 N ARG A 8 3.893 4.179 9.544 1.00 0.00 N ATOM 138 CA ARG A 8 3.920 3.223 10.638 1.00 0.00 C ATOM 139 C ARG A 8 4.949 2.126 10.358 1.00 0.00 C ATOM 140 O ARG A 8 5.780 1.817 11.211 1.00 0.00 O ATOM 141 CB ARG A 8 2.546 2.584 10.845 1.00 0.00 C ATOM 142 CG ARG A 8 1.931 3.024 12.175 1.00 0.00 C ATOM 143 CD ARG A 8 2.145 1.963 13.257 1.00 0.00 C ATOM 144 NE ARG A 8 2.937 2.529 14.372 1.00 0.00 N ATOM 145 CZ ARG A 8 3.150 1.900 15.536 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.633 0.682 15.745 1.00 0.00 N ATOM 147 NH2 ARG A 8 3.881 2.490 16.492 1.00 0.00 N ATOM 0 H ARG A 8 3.019 4.202 9.019 1.00 0.00 H new ATOM 0 HA ARG A 8 4.197 3.763 11.544 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.884 2.862 10.025 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.639 1.498 10.825 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.377 3.967 12.492 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.864 3.205 12.044 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.182 1.610 13.627 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.661 1.100 12.835 1.00 0.00 H new ATOM 0 HE ARG A 8 3.346 3.455 14.247 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.077 0.232 15.018 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.796 0.204 16.631 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.275 3.417 16.333 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.043 2.012 17.378 1.00 0.00 H new ATOM 161 N LYS A 9 4.860 1.567 9.160 1.00 0.00 N ATOM 162 CA LYS A 9 5.772 0.511 8.757 1.00 0.00 C ATOM 163 C LYS A 9 7.196 1.068 8.698 1.00 0.00 C ATOM 164 O LYS A 9 8.160 0.345 8.946 1.00 0.00 O ATOM 165 CB LYS A 9 5.308 -0.128 7.447 1.00 0.00 C ATOM 166 CG LYS A 9 4.547 -1.429 7.711 1.00 0.00 C ATOM 167 CD LYS A 9 5.398 -2.405 8.526 1.00 0.00 C ATOM 168 CE LYS A 9 4.718 -2.748 9.853 1.00 0.00 C ATOM 169 NZ LYS A 9 4.771 -4.206 10.102 1.00 0.00 N ATOM 0 H LYS A 9 4.170 1.826 8.455 1.00 0.00 H new ATOM 0 HA LYS A 9 5.773 -0.292 9.494 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.668 0.568 6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.170 -0.329 6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.623 -1.212 8.246 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.266 -1.889 6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.563 -3.316 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.378 -1.967 8.718 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.209 -2.216 10.668 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.681 -2.414 9.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.899 -4.380 11.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.883 -4.645 9.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.568 -4.619 9.577 1.00 0.00 H new ATOM 183 N ILE A 10 7.283 2.349 8.369 1.00 0.00 N ATOM 184 CA ILE A 10 8.573 3.011 8.275 1.00 0.00 C ATOM 185 C ILE A 10 9.287 2.923 9.626 1.00 0.00 C ATOM 186 O ILE A 10 10.444 2.514 9.695 1.00 0.00 O ATOM 187 CB ILE A 10 8.405 4.442 7.760 1.00 0.00 C ATOM 188 CG1 ILE A 10 7.543 4.471 6.496 1.00 0.00 C ATOM 189 CG2 ILE A 10 9.764 5.110 7.543 1.00 0.00 C ATOM 190 CD1 ILE A 10 8.396 4.252 5.245 1.00 0.00 C ATOM 0 H ILE A 10 6.481 2.946 8.164 1.00 0.00 H new ATOM 0 HA ILE A 10 9.207 2.507 7.546 1.00 0.00 H new ATOM 0 HB ILE A 10 7.881 5.020 8.521 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.776 3.699 6.557 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.027 5.428 6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.616 6.126 7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.309 5.140 8.486 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.337 4.540 6.811 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.759 4.277 4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.146 5.039 5.174 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.891 3.283 5.307 1.00 0.00 H new ATOM 202 N ILE A 11 8.565 3.315 10.666 1.00 0.00 N ATOM 203 CA ILE A 11 9.115 3.286 12.011 1.00 0.00 C ATOM 204 C ILE A 11 9.305 1.832 12.448 1.00 0.00 C ATOM 205 O ILE A 11 10.243 1.518 13.180 1.00 0.00 O ATOM 206 CB ILE A 11 8.242 4.105 12.964 1.00 0.00 C ATOM 207 CG1 ILE A 11 6.825 3.533 13.039 1.00 0.00 C ATOM 208 CG2 ILE A 11 8.243 5.585 12.573 1.00 0.00 C ATOM 209 CD1 ILE A 11 6.047 4.149 14.203 1.00 0.00 C ATOM 0 H ILE A 11 7.605 3.654 10.604 1.00 0.00 H new ATOM 0 HA ILE A 11 10.098 3.757 12.031 1.00 0.00 H new ATOM 0 HB ILE A 11 8.670 4.035 13.964 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.301 3.727 12.103 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.872 2.451 13.160 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.615 6.145 13.266 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.261 5.971 12.613 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.853 5.694 11.561 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.043 3.726 14.234 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.561 3.933 15.139 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.981 5.228 14.066 1.00 0.00 H new ATOM 221 N HIS A 12 8.401 0.984 11.981 1.00 0.00 N ATOM 222 CA HIS A 12 8.457 -0.429 12.315 1.00 0.00 C ATOM 223 C HIS A 12 9.783 -1.019 11.829 1.00 0.00 C ATOM 224 O HIS A 12 10.526 -1.612 12.609 1.00 0.00 O ATOM 225 CB HIS A 12 7.240 -1.168 11.757 1.00 0.00 C ATOM 226 CG HIS A 12 7.438 -2.659 11.615 1.00 0.00 C ATOM 227 ND1 HIS A 12 6.482 -3.582 12.000 1.00 0.00 N ATOM 228 CD2 HIS A 12 8.490 -3.375 11.126 1.00 0.00 C ATOM 229 CE1 HIS A 12 6.949 -4.797 11.750 1.00 0.00 C ATOM 230 NE2 HIS A 12 8.194 -4.666 11.209 1.00 0.00 N ATOM 0 H HIS A 12 7.625 1.248 11.374 1.00 0.00 H new ATOM 0 HA HIS A 12 8.419 -0.552 13.397 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.386 -0.986 12.410 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.990 -0.751 10.782 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.572 -3.364 12.407 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.409 -2.962 10.737 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.434 -5.727 11.941 1.00 0.00 H new ATOM 239 N ILE A 13 10.039 -0.834 10.542 1.00 0.00 N ATOM 240 CA ILE A 13 11.262 -1.340 9.943 1.00 0.00 C ATOM 241 C ILE A 13 12.441 -1.043 10.872 1.00 0.00 C ATOM 242 O ILE A 13 13.103 -1.961 11.354 1.00 0.00 O ATOM 243 CB ILE A 13 11.437 -0.781 8.529 1.00 0.00 C ATOM 244 CG1 ILE A 13 10.192 -1.041 7.679 1.00 0.00 C ATOM 245 CG2 ILE A 13 12.704 -1.334 7.874 1.00 0.00 C ATOM 246 CD1 ILE A 13 10.461 -2.120 6.628 1.00 0.00 C ATOM 0 H ILE A 13 9.421 -0.341 9.898 1.00 0.00 H new ATOM 0 HA ILE A 13 11.211 -2.423 9.829 1.00 0.00 H new ATOM 0 HB ILE A 13 11.557 0.300 8.601 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.367 -1.351 8.321 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.884 -0.118 7.187 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.805 -0.921 6.870 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.573 -1.055 8.470 1.00 0.00 H new ATOM 0 HG23 ILE A 13 12.638 -2.420 7.814 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.560 -2.285 6.038 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.270 -1.796 5.973 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.745 -3.048 7.124 1.00 0.00 H new ATOM 258 N ILE A 14 12.668 0.244 11.095 1.00 0.00 N ATOM 259 CA ILE A 14 13.756 0.673 11.957 1.00 0.00 C ATOM 260 C ILE A 14 13.665 -0.067 13.293 1.00 0.00 C ATOM 261 O ILE A 14 14.677 -0.515 13.829 1.00 0.00 O ATOM 262 CB ILE A 14 13.758 2.197 12.097 1.00 0.00 C ATOM 263 CG1 ILE A 14 13.439 2.871 10.762 1.00 0.00 C ATOM 264 CG2 ILE A 14 15.081 2.691 12.687 1.00 0.00 C ATOM 265 CD1 ILE A 14 14.000 2.061 9.591 1.00 0.00 C ATOM 0 H ILE A 14 12.117 1.003 10.694 1.00 0.00 H new ATOM 0 HA ILE A 14 14.718 0.415 11.514 1.00 0.00 H new ATOM 0 HB ILE A 14 12.969 2.477 12.795 1.00 0.00 H new ATOM 0 HG12 ILE A 14 12.360 2.976 10.652 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.860 3.876 10.748 1.00 0.00 H new ATOM 0 HG21 ILE A 14 15.057 3.777 12.776 1.00 0.00 H new ATOM 0 HG22 ILE A 14 15.227 2.249 13.673 1.00 0.00 H new ATOM 0 HG23 ILE A 14 15.903 2.399 12.033 1.00 0.00 H new ATOM 0 HD11 ILE A 14 13.759 2.562 8.653 1.00 0.00 H new ATOM 0 HD12 ILE A 14 15.082 1.979 9.691 1.00 0.00 H new ATOM 0 HD13 ILE A 14 13.559 1.064 9.593 1.00 0.00 H new ATOM 277 N LYS A 15 12.442 -0.173 13.792 1.00 0.00 N ATOM 278 CA LYS A 15 12.205 -0.852 15.055 1.00 0.00 C ATOM 279 C LYS A 15 12.290 -2.364 14.840 1.00 0.00 C ATOM 280 O LYS A 15 12.265 -3.133 15.800 1.00 0.00 O ATOM 281 CB LYS A 15 10.883 -0.391 15.672 1.00 0.00 C ATOM 282 CG LYS A 15 11.124 0.386 16.967 1.00 0.00 C ATOM 283 CD LYS A 15 9.995 1.387 17.224 1.00 0.00 C ATOM 284 CE LYS A 15 10.210 2.673 16.425 1.00 0.00 C ATOM 285 NZ LYS A 15 9.108 3.629 16.675 1.00 0.00 N ATOM 0 H LYS A 15 11.605 0.200 13.345 1.00 0.00 H new ATOM 0 HA LYS A 15 12.976 -0.589 15.779 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.345 0.237 14.962 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.251 -1.256 15.875 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.197 -0.309 17.804 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.076 0.914 16.907 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.039 0.940 16.951 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.946 1.620 18.288 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.162 3.126 16.702 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.265 2.442 15.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.270 4.497 16.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.205 3.200 16.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.074 3.863 17.688 1.00 0.00 H new ATOM 299 N LYS A 16 12.387 -2.745 13.575 1.00 0.00 N ATOM 300 CA LYS A 16 12.475 -4.152 13.222 1.00 0.00 C ATOM 301 C LYS A 16 13.834 -4.427 12.575 1.00 0.00 C ATOM 302 O LYS A 16 14.428 -5.482 12.795 1.00 0.00 O ATOM 303 CB LYS A 16 11.285 -4.561 12.351 1.00 0.00 C ATOM 304 CG LYS A 16 10.479 -5.680 13.015 1.00 0.00 C ATOM 305 CD LYS A 16 11.404 -6.726 13.639 1.00 0.00 C ATOM 306 CE LYS A 16 11.344 -6.670 15.166 1.00 0.00 C ATOM 307 NZ LYS A 16 12.704 -6.759 15.742 1.00 0.00 N ATOM 0 H LYS A 16 12.407 -2.104 12.782 1.00 0.00 H new ATOM 0 HA LYS A 16 12.415 -4.774 14.115 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.642 -3.698 12.179 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.641 -4.893 11.376 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.830 -5.259 13.783 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.833 -6.155 12.277 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.118 -7.720 13.297 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.428 -6.557 13.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.868 -5.742 15.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.729 -7.488 15.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.664 -7.261 16.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.325 -7.277 15.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.081 -5.801 15.892 1.00 0.00 H new ATOM 321 N TYR A 17 14.286 -3.460 11.790 1.00 0.00 N ATOM 322 CA TYR A 17 15.564 -3.585 11.110 1.00 0.00 C ATOM 323 C TYR A 17 16.661 -2.827 11.860 1.00 0.00 C ATOM 324 O TYR A 17 17.781 -3.317 11.991 1.00 0.00 O ATOM 325 CB TYR A 17 15.372 -2.949 9.732 1.00 0.00 C ATOM 326 CG TYR A 17 15.277 -3.960 8.587 1.00 0.00 C ATOM 327 CD1 TYR A 17 14.410 -5.030 8.682 1.00 0.00 C ATOM 328 CD2 TYR A 17 16.058 -3.803 7.461 1.00 0.00 C ATOM 329 CE1 TYR A 17 14.320 -5.981 7.605 1.00 0.00 C ATOM 330 CE2 TYR A 17 15.969 -4.755 6.384 1.00 0.00 C ATOM 331 CZ TYR A 17 15.104 -5.797 6.509 1.00 0.00 C ATOM 332 OH TYR A 17 15.020 -6.696 5.492 1.00 0.00 O ATOM 0 H TYR A 17 13.790 -2.587 11.610 1.00 0.00 H new ATOM 0 HA TYR A 17 15.866 -4.631 11.050 1.00 0.00 H new ATOM 0 HB2 TYR A 17 14.465 -2.345 9.745 1.00 0.00 H new ATOM 0 HB3 TYR A 17 16.203 -2.272 9.537 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.799 -5.154 9.564 1.00 0.00 H new ATOM 0 HD2 TYR A 17 16.736 -2.966 7.387 1.00 0.00 H new ATOM 0 HE1 TYR A 17 13.645 -6.822 7.666 1.00 0.00 H new ATOM 0 HE2 TYR A 17 16.575 -4.644 5.497 1.00 0.00 H new ATOM 0 HH TYR A 17 15.636 -6.437 4.775 1.00 0.00 H new ATOM 342 N GLY A 18 16.300 -1.643 12.333 1.00 0.00 N ATOM 343 CA GLY A 18 17.240 -0.812 13.067 1.00 0.00 C ATOM 344 C GLY A 18 18.667 -1.014 12.553 1.00 0.00 C ATOM 345 O GLY A 18 19.424 -1.808 13.108 1.00 0.00 O ATOM 0 H GLY A 18 15.370 -1.239 12.222 1.00 0.00 H new ATOM 0 HA2 GLY A 18 16.959 0.236 12.968 1.00 0.00 H new ATOM 0 HA3 GLY A 18 17.194 -1.055 14.129 1.00 0.00 H new TER 349 GLY A 18