USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 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 Single : A 1 LYS N :NH3+ -156:sc= -1.91 (180deg=-2.89!) 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=-0.37) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.5 K(o=-2.5,f=-0.63) 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 2.959 1.246 -1.303 1.00 0.00 C ATOM 4 O LYS A 1 4.071 1.247 -0.776 1.00 0.00 O ATOM 5 CB LYS A 1 1.126 -0.137 -2.439 1.00 0.00 C ATOM 6 CG LYS A 1 0.707 -1.594 -2.643 1.00 0.00 C ATOM 7 CD LYS A 1 0.308 -1.852 -4.097 1.00 0.00 C ATOM 8 CE LYS A 1 -1.061 -1.243 -4.406 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.921 -0.095 -5.330 1.00 0.00 N ATOM 0 H1 LYS A 1 1.053 -0.974 0.242 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.916 0.393 0.760 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.469 0.581 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 1 2.735 -0.865 -1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.242 0.480 -2.279 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.615 0.234 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.528 -2.254 -2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.129 -1.831 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.058 -1.427 -4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.284 -2.925 -4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.710 -1.998 -4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.538 -0.917 -3.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.859 0.307 -5.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.319 0.632 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.486 -0.416 -6.219 1.00 0.00 H new ATOM 23 N ASN A 2 2.434 2.277 -1.948 1.00 0.00 N ATOM 24 CA ASN A 2 3.164 3.527 -2.082 1.00 0.00 C ATOM 25 C ASN A 2 3.873 3.841 -0.763 1.00 0.00 C ATOM 26 O ASN A 2 5.079 4.082 -0.745 1.00 0.00 O ATOM 27 CB ASN A 2 2.217 4.686 -2.397 1.00 0.00 C ATOM 28 CG ASN A 2 2.989 5.998 -2.555 1.00 0.00 C ATOM 29 OD1 ASN A 2 3.304 6.682 -1.595 1.00 0.00 O ATOM 30 ND2 ASN A 2 3.276 6.308 -3.816 1.00 0.00 N ATOM 0 H ASN A 2 1.512 2.273 -2.384 1.00 0.00 H new ATOM 0 HA ASN A 2 3.880 3.415 -2.896 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.666 4.472 -3.313 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.482 4.787 -1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.790 7.163 -4.027 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.982 5.690 -4.573 1.00 0.00 H new ATOM 37 N LEU A 3 3.094 3.829 0.309 1.00 0.00 N ATOM 38 CA LEU A 3 3.633 4.110 1.629 1.00 0.00 C ATOM 39 C LEU A 3 2.480 4.272 2.621 1.00 0.00 C ATOM 40 O LEU A 3 2.676 4.155 3.830 1.00 0.00 O ATOM 41 CB LEU A 3 4.575 5.315 1.578 1.00 0.00 C ATOM 42 CG LEU A 3 6.003 5.072 2.069 1.00 0.00 C ATOM 43 CD1 LEU A 3 6.019 4.736 3.562 1.00 0.00 C ATOM 44 CD2 LEU A 3 6.695 3.994 1.232 1.00 0.00 C ATOM 0 H LEU A 3 2.094 3.629 0.290 1.00 0.00 H new ATOM 0 HA LEU A 3 4.240 3.275 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.622 5.671 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.139 6.117 2.173 1.00 0.00 H new ATOM 0 HG LEU A 3 6.570 5.994 1.939 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.046 4.568 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.592 5.565 4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.431 3.836 3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.709 3.841 1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.137 3.061 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.733 4.311 0.190 1.00 0.00 H new ATOM 56 N ARG A 4 1.303 4.540 2.074 1.00 0.00 N ATOM 57 CA ARG A 4 0.119 4.719 2.897 1.00 0.00 C ATOM 58 C ARG A 4 -0.165 3.450 3.702 1.00 0.00 C ATOM 59 O ARG A 4 -0.257 3.496 4.928 1.00 0.00 O ATOM 60 CB ARG A 4 -1.102 5.054 2.038 1.00 0.00 C ATOM 61 CG ARG A 4 -0.925 6.401 1.334 1.00 0.00 C ATOM 62 CD ARG A 4 -1.615 7.522 2.115 1.00 0.00 C ATOM 63 NE ARG A 4 -2.140 8.541 1.179 1.00 0.00 N ATOM 64 CZ ARG A 4 -2.384 9.815 1.516 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.152 10.234 2.767 1.00 0.00 N ATOM 66 NH2 ARG A 4 -2.860 10.671 0.600 1.00 0.00 N ATOM 0 H ARG A 4 1.144 4.637 1.071 1.00 0.00 H new ATOM 0 HA ARG A 4 0.310 5.549 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.256 4.270 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.994 5.081 2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.137 6.625 1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.339 6.346 0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.429 7.112 2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.910 7.981 2.808 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.328 8.256 0.218 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.789 9.583 3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.338 11.204 3.023 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.036 10.352 -0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.046 11.641 0.856 1.00 0.00 H new ATOM 80 N ARG A 5 -0.296 2.347 2.981 1.00 0.00 N ATOM 81 CA ARG A 5 -0.568 1.067 3.613 1.00 0.00 C ATOM 82 C ARG A 5 0.493 0.763 4.673 1.00 0.00 C ATOM 83 O ARG A 5 0.219 0.067 5.649 1.00 0.00 O ATOM 84 CB ARG A 5 -0.589 -0.064 2.583 1.00 0.00 C ATOM 85 CG ARG A 5 -1.607 0.221 1.477 1.00 0.00 C ATOM 86 CD ARG A 5 -1.716 -0.962 0.514 1.00 0.00 C ATOM 87 NE ARG A 5 -3.077 -1.021 -0.065 1.00 0.00 N ATOM 88 CZ ARG A 5 -3.505 -1.994 -0.880 1.00 0.00 C ATOM 89 NH1 ARG A 5 -2.682 -2.995 -1.219 1.00 0.00 N ATOM 90 NH2 ARG A 5 -4.757 -1.965 -1.358 1.00 0.00 N ATOM 0 H ARG A 5 -0.219 2.313 1.964 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.549 1.132 4.083 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.403 -0.182 2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.835 -1.005 3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.582 0.425 1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.312 1.115 0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.978 -0.863 -0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.495 -1.891 1.040 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.730 -0.274 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.729 -3.017 -0.856 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.008 -3.736 -1.840 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.383 -1.202 -1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.083 -2.706 -1.979 1.00 0.00 H new ATOM 104 N ILE A 6 1.683 1.299 4.444 1.00 0.00 N ATOM 105 CA ILE A 6 2.786 1.093 5.366 1.00 0.00 C ATOM 106 C ILE A 6 2.456 1.756 6.705 1.00 0.00 C ATOM 107 O ILE A 6 2.528 1.115 7.753 1.00 0.00 O ATOM 108 CB ILE A 6 4.099 1.578 4.748 1.00 0.00 C ATOM 109 CG1 ILE A 6 4.350 0.905 3.397 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.268 1.376 5.714 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.825 1.000 3.002 1.00 0.00 C ATOM 0 H ILE A 6 1.907 1.876 3.633 1.00 0.00 H new ATOM 0 HA ILE A 6 2.925 0.030 5.561 1.00 0.00 H new ATOM 0 HB ILE A 6 4.015 2.649 4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.050 -0.142 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.734 1.377 2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.189 1.729 5.250 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.085 1.938 6.630 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.365 0.317 5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.976 0.514 2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.115 2.048 2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.436 0.506 3.757 1.00 0.00 H new ATOM 123 N ILE A 7 2.102 3.030 6.627 1.00 0.00 N ATOM 124 CA ILE A 7 1.760 3.786 7.820 1.00 0.00 C ATOM 125 C ILE A 7 0.879 2.927 8.729 1.00 0.00 C ATOM 126 O ILE A 7 0.946 3.040 9.952 1.00 0.00 O ATOM 127 CB ILE A 7 1.129 5.128 7.442 1.00 0.00 C ATOM 128 CG1 ILE A 7 1.657 6.253 8.334 1.00 0.00 C ATOM 129 CG2 ILE A 7 -0.398 5.042 7.470 1.00 0.00 C ATOM 130 CD1 ILE A 7 1.700 5.816 9.800 1.00 0.00 C ATOM 0 H ILE A 7 2.045 3.558 5.756 1.00 0.00 H new ATOM 0 HA ILE A 7 2.659 4.031 8.386 1.00 0.00 H new ATOM 0 HB ILE A 7 1.419 5.366 6.419 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.656 6.542 8.008 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.021 7.132 8.231 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.822 6.009 7.198 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.733 4.286 6.760 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.729 4.770 8.472 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.079 6.634 10.413 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.696 5.551 10.130 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.356 4.952 9.903 1.00 0.00 H new ATOM 142 N ARG A 8 0.074 2.086 8.096 1.00 0.00 N ATOM 143 CA ARG A 8 -0.819 1.207 8.832 1.00 0.00 C ATOM 144 C ARG A 8 -0.186 -0.175 8.999 1.00 0.00 C ATOM 145 O ARG A 8 -0.581 -0.942 9.876 1.00 0.00 O ATOM 146 CB ARG A 8 -2.163 1.062 8.115 1.00 0.00 C ATOM 147 CG ARG A 8 -2.388 2.213 7.133 1.00 0.00 C ATOM 148 CD ARG A 8 -3.787 2.145 6.519 1.00 0.00 C ATOM 149 NE ARG A 8 -4.510 3.413 6.763 1.00 0.00 N ATOM 150 CZ ARG A 8 -5.804 3.607 6.476 1.00 0.00 C ATOM 151 NH1 ARG A 8 -6.526 2.618 5.932 1.00 0.00 N ATOM 152 NH2 ARG A 8 -6.377 4.792 6.732 1.00 0.00 N ATOM 0 H ARG A 8 0.022 1.995 7.081 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.989 1.653 9.812 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.194 0.112 7.581 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.970 1.042 8.848 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.259 3.165 7.648 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.638 2.173 6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.714 1.959 5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.342 1.312 6.950 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.990 4.188 7.176 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.090 1.717 5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.511 2.766 5.714 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.828 5.546 7.145 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.362 4.940 6.513 1.00 0.00 H new ATOM 166 N LYS A 9 0.787 -0.452 8.143 1.00 0.00 N ATOM 167 CA LYS A 9 1.479 -1.729 8.184 1.00 0.00 C ATOM 168 C LYS A 9 2.364 -1.785 9.431 1.00 0.00 C ATOM 169 O LYS A 9 2.633 -2.863 9.958 1.00 0.00 O ATOM 170 CB LYS A 9 2.241 -1.968 6.879 1.00 0.00 C ATOM 171 CG LYS A 9 3.712 -1.573 7.022 1.00 0.00 C ATOM 172 CD LYS A 9 4.496 -1.911 5.752 1.00 0.00 C ATOM 173 CE LYS A 9 5.859 -2.516 6.094 1.00 0.00 C ATOM 174 NZ LYS A 9 6.603 -2.848 4.859 1.00 0.00 N ATOM 0 H LYS A 9 1.112 0.186 7.417 1.00 0.00 H new ATOM 0 HA LYS A 9 0.763 -2.547 8.263 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.169 -3.019 6.599 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.783 -1.392 6.075 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.787 -0.505 7.227 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.151 -2.093 7.874 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.925 -2.612 5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.634 -1.010 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.435 -1.812 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.724 -3.414 6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.526 -3.258 5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.059 -3.536 4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.748 -1.984 4.298 1.00 0.00 H new ATOM 188 N ILE A 10 2.793 -0.609 9.866 1.00 0.00 N ATOM 189 CA ILE A 10 3.641 -0.510 11.042 1.00 0.00 C ATOM 190 C ILE A 10 2.895 -1.071 12.253 1.00 0.00 C ATOM 191 O ILE A 10 3.356 -2.019 12.887 1.00 0.00 O ATOM 192 CB ILE A 10 4.129 0.928 11.231 1.00 0.00 C ATOM 193 CG1 ILE A 10 2.993 1.927 11.000 1.00 0.00 C ATOM 194 CG2 ILE A 10 5.339 1.218 10.341 1.00 0.00 C ATOM 195 CD1 ILE A 10 2.718 2.746 12.262 1.00 0.00 C ATOM 0 H ILE A 10 2.569 0.283 9.425 1.00 0.00 H new ATOM 0 HA ILE A 10 4.540 -1.113 10.915 1.00 0.00 H new ATOM 0 HB ILE A 10 4.455 1.045 12.264 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.253 2.595 10.178 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.090 1.394 10.704 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.666 2.246 10.495 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.151 0.537 10.597 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.064 1.077 9.296 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.907 3.448 12.070 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.435 2.077 13.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.616 3.297 12.541 1.00 0.00 H new ATOM 207 N ILE A 11 1.754 -0.462 12.539 1.00 0.00 N ATOM 208 CA ILE A 11 0.938 -0.888 13.664 1.00 0.00 C ATOM 209 C ILE A 11 0.501 -2.338 13.450 1.00 0.00 C ATOM 210 O ILE A 11 -0.017 -2.976 14.365 1.00 0.00 O ATOM 211 CB ILE A 11 -0.226 0.080 13.880 1.00 0.00 C ATOM 212 CG1 ILE A 11 -0.957 -0.224 15.189 1.00 0.00 C ATOM 213 CG2 ILE A 11 -1.174 0.073 12.679 1.00 0.00 C ATOM 214 CD1 ILE A 11 -0.130 0.224 16.395 1.00 0.00 C ATOM 0 H ILE A 11 1.375 0.324 12.011 1.00 0.00 H new ATOM 0 HA ILE A 11 1.518 -0.862 14.587 1.00 0.00 H new ATOM 0 HB ILE A 11 0.179 1.088 13.965 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.922 0.283 15.197 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.158 -1.293 15.258 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.993 0.770 12.858 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.630 0.375 11.784 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.575 -0.931 12.538 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.672 -0.004 17.313 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.824 -0.302 16.397 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.048 1.298 16.335 1.00 0.00 H new ATOM 226 N HIS A 12 0.725 -2.818 12.235 1.00 0.00 N ATOM 227 CA HIS A 12 0.360 -4.181 11.889 1.00 0.00 C ATOM 228 C HIS A 12 1.568 -5.100 12.080 1.00 0.00 C ATOM 229 O HIS A 12 1.518 -6.040 12.872 1.00 0.00 O ATOM 230 CB HIS A 12 -0.216 -4.246 10.473 1.00 0.00 C ATOM 231 CG HIS A 12 -0.671 -5.625 10.059 1.00 0.00 C ATOM 232 ND1 HIS A 12 -1.935 -5.878 9.554 1.00 0.00 N ATOM 233 CD2 HIS A 12 -0.018 -6.822 10.078 1.00 0.00 C ATOM 234 CE1 HIS A 12 -2.027 -7.172 9.286 1.00 0.00 C ATOM 235 NE2 HIS A 12 -0.838 -7.756 9.612 1.00 0.00 N ATOM 0 H HIS A 12 1.155 -2.287 11.478 1.00 0.00 H new ATOM 0 HA HIS A 12 -0.428 -4.531 12.556 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.060 -3.560 10.403 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.538 -3.896 9.768 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.995 -6.983 10.415 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.892 -7.676 8.881 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.616 -8.747 9.514 1.00 0.00 H new ATOM 244 N ILE A 13 2.626 -4.795 11.343 1.00 0.00 N ATOM 245 CA ILE A 13 3.845 -5.582 11.421 1.00 0.00 C ATOM 246 C ILE A 13 4.313 -5.646 12.876 1.00 0.00 C ATOM 247 O ILE A 13 4.702 -6.707 13.361 1.00 0.00 O ATOM 248 CB ILE A 13 4.900 -5.032 10.459 1.00 0.00 C ATOM 249 CG1 ILE A 13 4.444 -5.172 9.006 1.00 0.00 C ATOM 250 CG2 ILE A 13 6.259 -5.693 10.700 1.00 0.00 C ATOM 251 CD1 ILE A 13 3.412 -6.292 8.861 1.00 0.00 C ATOM 0 H ILE A 13 2.664 -4.013 10.689 1.00 0.00 H new ATOM 0 HA ILE A 13 3.658 -6.607 11.100 1.00 0.00 H new ATOM 0 HB ILE A 13 5.020 -3.967 10.657 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.015 -4.230 8.663 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.304 -5.380 8.370 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.991 -5.284 10.003 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.583 -5.497 11.722 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.173 -6.769 10.546 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.104 -6.370 7.818 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.852 -7.236 9.181 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.543 -6.068 9.480 1.00 0.00 H new ATOM 263 N ILE A 14 4.259 -4.496 13.533 1.00 0.00 N ATOM 264 CA ILE A 14 4.673 -4.408 14.923 1.00 0.00 C ATOM 265 C ILE A 14 3.777 -5.310 15.775 1.00 0.00 C ATOM 266 O ILE A 14 4.263 -6.022 16.653 1.00 0.00 O ATOM 267 CB ILE A 14 4.694 -2.950 15.384 1.00 0.00 C ATOM 268 CG1 ILE A 14 5.670 -2.123 14.545 1.00 0.00 C ATOM 269 CG2 ILE A 14 5.000 -2.852 16.880 1.00 0.00 C ATOM 270 CD1 ILE A 14 5.385 -0.626 14.689 1.00 0.00 C ATOM 0 H ILE A 14 3.935 -3.618 13.128 1.00 0.00 H new ATOM 0 HA ILE A 14 5.694 -4.770 15.040 1.00 0.00 H new ATOM 0 HB ILE A 14 3.700 -2.530 15.230 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.693 -2.334 14.857 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.591 -2.413 13.497 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.009 -1.805 17.182 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.235 -3.385 17.444 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.975 -3.296 17.082 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.093 -0.061 14.083 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.370 -0.415 14.353 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.489 -0.335 15.734 1.00 0.00 H new ATOM 282 N LYS A 15 2.486 -5.251 15.486 1.00 0.00 N ATOM 283 CA LYS A 15 1.518 -6.053 16.214 1.00 0.00 C ATOM 284 C LYS A 15 1.603 -7.504 15.738 1.00 0.00 C ATOM 285 O LYS A 15 1.732 -8.421 16.548 1.00 0.00 O ATOM 286 CB LYS A 15 0.118 -5.447 16.091 1.00 0.00 C ATOM 287 CG LYS A 15 -0.333 -4.836 17.419 1.00 0.00 C ATOM 288 CD LYS A 15 -1.655 -5.451 17.885 1.00 0.00 C ATOM 289 CE LYS A 15 -2.848 -4.670 17.331 1.00 0.00 C ATOM 290 NZ LYS A 15 -3.113 -3.473 18.160 1.00 0.00 N ATOM 0 H LYS A 15 2.087 -4.660 14.757 1.00 0.00 H new ATOM 0 HA LYS A 15 1.748 -6.052 17.279 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.116 -4.682 15.315 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.589 -6.216 15.782 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.434 -4.997 18.177 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.449 -3.758 17.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.712 -6.489 17.559 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.694 -5.457 18.974 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.648 -4.370 16.302 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.731 -5.309 17.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.926 -2.954 17.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.324 -3.766 19.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.275 -2.857 18.158 1.00 0.00 H new ATOM 304 N LYS A 16 1.529 -7.668 14.425 1.00 0.00 N ATOM 305 CA LYS A 16 1.597 -8.993 13.832 1.00 0.00 C ATOM 306 C LYS A 16 2.985 -9.587 14.078 1.00 0.00 C ATOM 307 O LYS A 16 3.106 -10.733 14.508 1.00 0.00 O ATOM 308 CB LYS A 16 1.205 -8.938 12.354 1.00 0.00 C ATOM 309 CG LYS A 16 0.507 -10.230 11.923 1.00 0.00 C ATOM 310 CD LYS A 16 1.139 -11.447 12.602 1.00 0.00 C ATOM 311 CE LYS A 16 0.733 -12.741 11.895 1.00 0.00 C ATOM 312 NZ LYS A 16 -0.613 -13.172 12.336 1.00 0.00 N ATOM 0 H LYS A 16 1.423 -6.906 13.756 1.00 0.00 H new ATOM 0 HA LYS A 16 0.876 -9.660 14.305 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.544 -8.088 12.181 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.094 -8.780 11.744 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.552 -10.177 12.176 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.571 -10.339 10.840 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.225 -11.349 12.594 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.830 -11.487 13.647 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.737 -12.589 10.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.461 -13.524 12.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.873 -14.052 11.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.606 -13.336 13.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.307 -12.431 12.109 1.00 0.00 H new ATOM 326 N TYR A 17 3.998 -8.781 13.794 1.00 0.00 N ATOM 327 CA TYR A 17 5.372 -9.213 13.980 1.00 0.00 C ATOM 328 C TYR A 17 5.945 -8.673 15.292 1.00 0.00 C ATOM 329 O TYR A 17 6.152 -9.428 16.241 1.00 0.00 O ATOM 330 CB TYR A 17 6.162 -8.621 12.811 1.00 0.00 C ATOM 331 CG TYR A 17 6.880 -9.664 11.952 1.00 0.00 C ATOM 332 CD1 TYR A 17 7.801 -10.516 12.527 1.00 0.00 C ATOM 333 CD2 TYR A 17 6.605 -9.754 10.602 1.00 0.00 C ATOM 334 CE1 TYR A 17 8.476 -11.498 11.719 1.00 0.00 C ATOM 335 CE2 TYR A 17 7.281 -10.736 9.794 1.00 0.00 C ATOM 336 CZ TYR A 17 8.183 -11.559 10.393 1.00 0.00 C ATOM 337 OH TYR A 17 8.821 -12.487 9.629 1.00 0.00 O ATOM 0 H TYR A 17 3.894 -7.831 13.437 1.00 0.00 H new ATOM 0 HA TYR A 17 5.430 -10.301 14.016 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.482 -8.051 12.178 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.898 -7.919 13.202 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.015 -10.446 13.583 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.883 -9.088 10.152 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.199 -12.171 12.156 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.076 -10.817 8.737 1.00 0.00 H new ATOM 0 HH TYR A 17 8.512 -12.416 8.702 1.00 0.00 H new ATOM 347 N GLY A 18 6.184 -7.370 15.304 1.00 0.00 N ATOM 348 CA GLY A 18 6.729 -6.720 16.484 1.00 0.00 C ATOM 349 C GLY A 18 6.262 -7.422 17.761 1.00 0.00 C ATOM 350 O GLY A 18 7.061 -8.044 18.459 1.00 0.00 O ATOM 0 H GLY A 18 6.010 -6.747 14.516 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.818 -6.728 16.438 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.418 -5.675 16.504 1.00 0.00 H new TER 354 GLY A 18