USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 1 LYS N :NH3+ 145:sc= 0 (180deg=-0.262) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.632 K(o=-0.63,f=-1.6) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -5.34! C(o=-7.2!,f=-5.3!) USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00585) 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 3.452 0.618 -1.007 1.00 0.00 C ATOM 4 O LYS A 1 3.900 1.464 -1.780 1.00 0.00 O ATOM 5 CB LYS A 1 1.273 0.691 -2.351 1.00 0.00 C ATOM 6 CG LYS A 1 1.157 2.193 -2.087 1.00 0.00 C ATOM 7 CD LYS A 1 -0.308 2.615 -1.957 1.00 0.00 C ATOM 8 CE LYS A 1 -0.800 3.291 -3.239 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.634 2.358 -4.030 1.00 0.00 N ATOM 0 H1 LYS A 1 0.318 0.164 -0.200 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.438 -0.919 0.473 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.682 0.755 0.620 1.00 0.00 H new ATOM 0 HA LYS A 1 2.236 -1.021 -1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.757 0.524 -3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.278 0.251 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.695 2.448 -1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.628 2.746 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.924 1.742 -1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.420 3.298 -1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.377 4.181 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.052 3.620 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.959 2.833 -4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.072 1.520 -4.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.457 2.065 -3.466 1.00 0.00 H new ATOM 23 N ASN A 2 4.088 0.171 0.067 1.00 0.00 N ATOM 24 CA ASN A 2 5.407 0.670 0.417 1.00 0.00 C ATOM 25 C ASN A 2 6.199 -0.440 1.111 1.00 0.00 C ATOM 26 O ASN A 2 7.175 -0.948 0.561 1.00 0.00 O ATOM 27 CB ASN A 2 5.310 1.855 1.380 1.00 0.00 C ATOM 28 CG ASN A 2 4.508 3.001 0.761 1.00 0.00 C ATOM 29 OD1 ASN A 2 3.288 3.002 0.747 1.00 0.00 O ATOM 30 ND2 ASN A 2 5.258 3.973 0.250 1.00 0.00 N ATOM 0 H ASN A 2 3.714 -0.531 0.706 1.00 0.00 H new ATOM 0 HA ASN A 2 5.901 0.991 -0.500 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.837 1.536 2.309 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.311 2.203 1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.816 4.782 -0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.275 3.910 0.295 1.00 0.00 H new ATOM 37 N LEU A 3 5.750 -0.784 2.309 1.00 0.00 N ATOM 38 CA LEU A 3 6.404 -1.824 3.084 1.00 0.00 C ATOM 39 C LEU A 3 5.494 -2.241 4.241 1.00 0.00 C ATOM 40 O LEU A 3 5.972 -2.547 5.332 1.00 0.00 O ATOM 41 CB LEU A 3 7.794 -1.365 3.530 1.00 0.00 C ATOM 42 CG LEU A 3 8.900 -2.421 3.471 1.00 0.00 C ATOM 43 CD1 LEU A 3 8.498 -3.680 4.242 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.282 -2.734 2.023 1.00 0.00 C ATOM 0 H LEU A 3 4.940 -0.360 2.762 1.00 0.00 H new ATOM 0 HA LEU A 3 6.567 -2.710 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.092 -0.520 2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.723 -0.999 4.554 1.00 0.00 H new ATOM 0 HG LEU A 3 9.787 -2.015 3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.302 -4.414 4.184 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.314 -3.424 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.591 -4.099 3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.070 -3.487 2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.409 -3.112 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.639 -1.826 1.537 1.00 0.00 H new ATOM 56 N ARG A 4 4.199 -2.242 3.962 1.00 0.00 N ATOM 57 CA ARG A 4 3.217 -2.617 4.965 1.00 0.00 C ATOM 58 C ARG A 4 3.466 -4.050 5.441 1.00 0.00 C ATOM 59 O ARG A 4 4.608 -4.504 5.485 1.00 0.00 O ATOM 60 CB ARG A 4 1.795 -2.510 4.412 1.00 0.00 C ATOM 61 CG ARG A 4 1.632 -1.250 3.559 1.00 0.00 C ATOM 62 CD ARG A 4 0.204 -0.709 3.648 1.00 0.00 C ATOM 63 NE ARG A 4 -0.628 -1.296 2.573 1.00 0.00 N ATOM 64 CZ ARG A 4 -1.812 -0.804 2.186 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.312 0.286 2.782 1.00 0.00 N ATOM 66 NH2 ARG A 4 -2.497 -1.403 1.202 1.00 0.00 N ATOM 0 H ARG A 4 3.807 -1.989 3.055 1.00 0.00 H new ATOM 0 HA ARG A 4 3.320 -1.928 5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.567 -3.391 3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.081 -2.491 5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.335 -0.487 3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.875 -1.475 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.224 -0.948 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.212 0.377 3.561 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.277 -2.127 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.791 0.742 3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.214 0.660 2.487 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.117 -2.233 0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.399 -1.028 0.907 1.00 0.00 H new ATOM 80 N ARG A 5 2.377 -4.722 5.785 1.00 0.00 N ATOM 81 CA ARG A 5 2.462 -6.094 6.256 1.00 0.00 C ATOM 82 C ARG A 5 3.417 -6.900 5.373 1.00 0.00 C ATOM 83 O ARG A 5 3.960 -7.915 5.805 1.00 0.00 O ATOM 84 CB ARG A 5 1.087 -6.764 6.251 1.00 0.00 C ATOM 85 CG ARG A 5 0.883 -7.607 7.512 1.00 0.00 C ATOM 86 CD ARG A 5 -0.471 -7.309 8.158 1.00 0.00 C ATOM 87 NE ARG A 5 -1.041 -8.547 8.734 1.00 0.00 N ATOM 88 CZ ARG A 5 -1.979 -8.568 9.691 1.00 0.00 C ATOM 89 NH1 ARG A 5 -2.458 -7.419 10.185 1.00 0.00 N ATOM 90 NH2 ARG A 5 -2.437 -9.739 10.154 1.00 0.00 N ATOM 0 H ARG A 5 1.431 -4.342 5.747 1.00 0.00 H new ATOM 0 HA ARG A 5 2.839 -6.071 7.279 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.308 -6.004 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.989 -7.395 5.368 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.944 -8.666 7.260 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.683 -7.402 8.224 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.353 -6.556 8.937 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.154 -6.895 7.416 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.699 -9.440 8.381 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.109 -6.528 9.833 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.172 -7.435 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.072 -10.614 9.778 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.151 -9.755 10.882 1.00 0.00 H new ATOM 104 N ILE A 6 3.593 -6.416 4.152 1.00 0.00 N ATOM 105 CA ILE A 6 4.473 -7.079 3.204 1.00 0.00 C ATOM 106 C ILE A 6 5.615 -7.758 3.964 1.00 0.00 C ATOM 107 O ILE A 6 6.072 -8.831 3.574 1.00 0.00 O ATOM 108 CB ILE A 6 4.947 -6.094 2.134 1.00 0.00 C ATOM 109 CG1 ILE A 6 3.771 -5.583 1.299 1.00 0.00 C ATOM 110 CG2 ILE A 6 6.041 -6.715 1.263 1.00 0.00 C ATOM 111 CD1 ILE A 6 4.244 -5.081 -0.066 1.00 0.00 C ATOM 0 H ILE A 6 3.141 -5.573 3.797 1.00 0.00 H new ATOM 0 HA ILE A 6 3.936 -7.862 2.668 1.00 0.00 H new ATOM 0 HB ILE A 6 5.385 -5.231 2.635 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.042 -6.382 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.265 -4.777 1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.360 -5.994 0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.892 -6.989 1.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.652 -7.606 0.770 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.388 -4.724 -0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.954 -4.266 0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.727 -5.895 -0.606 1.00 0.00 H new ATOM 123 N THR A 7 6.042 -7.104 5.034 1.00 0.00 N ATOM 124 CA THR A 7 7.122 -7.631 5.851 1.00 0.00 C ATOM 125 C THR A 7 7.041 -9.157 5.922 1.00 0.00 C ATOM 126 O THR A 7 8.066 -9.834 5.982 1.00 0.00 O ATOM 127 CB THR A 7 7.051 -6.954 7.222 1.00 0.00 C ATOM 128 OG1 THR A 7 8.061 -5.951 7.166 1.00 0.00 O ATOM 129 CG2 THR A 7 7.503 -7.877 8.355 1.00 0.00 C ATOM 0 H THR A 7 5.660 -6.214 5.354 1.00 0.00 H new ATOM 0 HA THR A 7 8.095 -7.409 5.412 1.00 0.00 H new ATOM 0 HB THR A 7 6.030 -6.622 7.411 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.083 -5.461 8.015 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.433 -7.348 9.305 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.863 -8.759 8.383 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.535 -8.183 8.185 1.00 0.00 H new ATOM 137 N ARG A 8 5.812 -9.653 5.914 1.00 0.00 N ATOM 138 CA ARG A 8 5.584 -11.087 5.977 1.00 0.00 C ATOM 139 C ARG A 8 6.116 -11.765 4.712 1.00 0.00 C ATOM 140 O ARG A 8 6.848 -12.750 4.793 1.00 0.00 O ATOM 141 CB ARG A 8 4.095 -11.401 6.128 1.00 0.00 C ATOM 142 CG ARG A 8 3.849 -12.334 7.316 1.00 0.00 C ATOM 143 CD ARG A 8 2.355 -12.609 7.497 1.00 0.00 C ATOM 144 NE ARG A 8 2.159 -13.897 8.199 1.00 0.00 N ATOM 145 CZ ARG A 8 2.439 -15.094 7.665 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.929 -15.174 6.421 1.00 0.00 N ATOM 147 NH2 ARG A 8 2.229 -16.210 8.376 1.00 0.00 N ATOM 0 H ARG A 8 4.964 -9.088 5.865 1.00 0.00 H new ATOM 0 HA ARG A 8 6.115 -11.470 6.849 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.537 -10.475 6.266 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.723 -11.864 5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.379 -13.274 7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.253 -11.886 8.224 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.894 -11.801 8.066 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.861 -12.636 6.526 1.00 0.00 H new ATOM 0 HE ARG A 8 1.788 -13.872 9.149 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.089 -14.324 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.142 -16.085 6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.856 -16.149 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.442 -17.121 7.970 1.00 0.00 H new ATOM 161 N LYS A 9 5.727 -11.210 3.574 1.00 0.00 N ATOM 162 CA LYS A 9 6.155 -11.749 2.294 1.00 0.00 C ATOM 163 C LYS A 9 7.673 -11.607 2.168 1.00 0.00 C ATOM 164 O LYS A 9 8.324 -12.423 1.518 1.00 0.00 O ATOM 165 CB LYS A 9 5.379 -11.093 1.150 1.00 0.00 C ATOM 166 CG LYS A 9 4.005 -11.744 0.975 1.00 0.00 C ATOM 167 CD LYS A 9 3.709 -12.012 -0.502 1.00 0.00 C ATOM 168 CE LYS A 9 2.270 -11.629 -0.851 1.00 0.00 C ATOM 169 NZ LYS A 9 2.213 -10.246 -1.373 1.00 0.00 N ATOM 0 H LYS A 9 5.120 -10.393 3.511 1.00 0.00 H new ATOM 0 HA LYS A 9 5.928 -12.813 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.258 -10.029 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.947 -11.180 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.969 -12.680 1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.235 -11.095 1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.401 -11.445 -1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.872 -13.067 -0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.874 -12.321 -1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.640 -11.716 0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.229 -10.003 -1.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.572 -9.588 -0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.798 -10.174 -2.230 1.00 0.00 H new ATOM 183 N ILE A 10 8.192 -10.565 2.800 1.00 0.00 N ATOM 184 CA ILE A 10 9.622 -10.305 2.767 1.00 0.00 C ATOM 185 C ILE A 10 10.367 -11.505 3.356 1.00 0.00 C ATOM 186 O ILE A 10 11.298 -12.024 2.742 1.00 0.00 O ATOM 187 CB ILE A 10 9.942 -8.981 3.462 1.00 0.00 C ATOM 188 CG1 ILE A 10 9.048 -7.856 2.937 1.00 0.00 C ATOM 189 CG2 ILE A 10 11.428 -8.640 3.334 1.00 0.00 C ATOM 190 CD1 ILE A 10 9.649 -7.218 1.683 1.00 0.00 C ATOM 0 H ILE A 10 7.648 -9.890 3.338 1.00 0.00 H new ATOM 0 HA ILE A 10 9.965 -10.189 1.739 1.00 0.00 H new ATOM 0 HB ILE A 10 9.728 -9.092 4.525 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.057 -8.250 2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.920 -7.098 3.710 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.629 -7.694 3.837 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.023 -9.429 3.794 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.692 -8.554 2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.994 -6.421 1.330 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.629 -6.804 1.920 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.753 -7.974 0.904 1.00 0.00 H new ATOM 202 N ILE A 11 9.930 -11.910 4.539 1.00 0.00 N ATOM 203 CA ILE A 11 10.544 -13.039 5.217 1.00 0.00 C ATOM 204 C ILE A 11 10.222 -14.325 4.452 1.00 0.00 C ATOM 205 O ILE A 11 11.037 -15.245 4.408 1.00 0.00 O ATOM 206 CB ILE A 11 10.120 -13.076 6.687 1.00 0.00 C ATOM 207 CG1 ILE A 11 8.606 -13.247 6.817 1.00 0.00 C ATOM 208 CG2 ILE A 11 10.624 -11.839 7.433 1.00 0.00 C ATOM 209 CD1 ILE A 11 8.215 -13.594 8.255 1.00 0.00 C ATOM 0 H ILE A 11 9.158 -11.477 5.046 1.00 0.00 H new ATOM 0 HA ILE A 11 11.629 -12.935 5.224 1.00 0.00 H new ATOM 0 HB ILE A 11 10.583 -13.945 7.155 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.105 -12.328 6.512 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.266 -14.034 6.144 1.00 0.00 H new ATOM 0 HG21 ILE A 11 10.309 -11.889 8.475 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.712 -11.803 7.384 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.210 -10.942 6.972 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.133 -13.710 8.320 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.698 -14.526 8.549 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.535 -12.794 8.922 1.00 0.00 H new ATOM 221 N HIS A 12 9.033 -14.347 3.869 1.00 0.00 N ATOM 222 CA HIS A 12 8.593 -15.504 3.108 1.00 0.00 C ATOM 223 C HIS A 12 9.563 -15.757 1.952 1.00 0.00 C ATOM 224 O HIS A 12 10.098 -16.856 1.815 1.00 0.00 O ATOM 225 CB HIS A 12 7.147 -15.330 2.641 1.00 0.00 C ATOM 226 CG HIS A 12 6.771 -16.204 1.468 1.00 0.00 C ATOM 227 ND1 HIS A 12 7.445 -16.489 0.317 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 5.575 -16.897 1.402 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 6.701 -17.312 -0.412 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 5.541 -17.566 0.259 1.00 0.00 N flip ATOM 0 H HIS A 12 8.360 -13.582 3.908 1.00 0.00 H new ATOM 0 HA HIS A 12 8.603 -16.388 3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.478 -15.549 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.987 -14.287 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.801 -16.893 2.155 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.970 -17.714 -1.378 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.781 -18.166 -0.063 1.00 0.00 H new ATOM 239 N ILE A 13 9.761 -14.721 1.150 1.00 0.00 N ATOM 240 CA ILE A 13 10.657 -14.816 0.011 1.00 0.00 C ATOM 241 C ILE A 13 11.937 -15.542 0.433 1.00 0.00 C ATOM 242 O ILE A 13 12.253 -16.607 -0.093 1.00 0.00 O ATOM 243 CB ILE A 13 10.906 -13.433 -0.594 1.00 0.00 C ATOM 244 CG1 ILE A 13 9.585 -12.731 -0.917 1.00 0.00 C ATOM 245 CG2 ILE A 13 11.821 -13.525 -1.816 1.00 0.00 C ATOM 246 CD1 ILE A 13 9.352 -12.672 -2.428 1.00 0.00 C ATOM 0 H ILE A 13 9.316 -13.811 1.267 1.00 0.00 H new ATOM 0 HA ILE A 13 10.201 -15.407 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 13 11.422 -12.823 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.761 -13.260 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.596 -11.721 -0.507 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.981 -12.528 -2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 13 12.779 -13.955 -1.522 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.356 -14.158 -2.572 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.407 -12.168 -2.631 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.165 -12.121 -2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.318 -13.684 -2.831 1.00 0.00 H new ATOM 258 N ILE A 14 12.638 -14.935 1.380 1.00 0.00 N ATOM 259 CA ILE A 14 13.876 -15.509 1.879 1.00 0.00 C ATOM 260 C ILE A 14 13.631 -16.965 2.281 1.00 0.00 C ATOM 261 O ILE A 14 14.450 -17.837 1.995 1.00 0.00 O ATOM 262 CB ILE A 14 14.450 -14.648 3.006 1.00 0.00 C ATOM 263 CG1 ILE A 14 14.290 -13.159 2.693 1.00 0.00 C ATOM 264 CG2 ILE A 14 15.906 -15.020 3.293 1.00 0.00 C ATOM 265 CD1 ILE A 14 14.414 -12.897 1.191 1.00 0.00 C ATOM 0 H ILE A 14 12.372 -14.051 1.815 1.00 0.00 H new ATOM 0 HA ILE A 14 14.635 -15.517 1.097 1.00 0.00 H new ATOM 0 HB ILE A 14 13.881 -14.850 3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 14 13.319 -12.812 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 14 15.048 -12.588 3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 14 16.290 -14.393 4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 14 15.962 -16.067 3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 14 16.505 -14.865 2.396 1.00 0.00 H new ATOM 0 HD11 ILE A 14 14.296 -11.831 0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 14 15.395 -13.223 0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 14 13.639 -13.450 0.660 1.00 0.00 H new ATOM 277 N LYS A 15 12.501 -17.182 2.938 1.00 0.00 N ATOM 278 CA LYS A 15 12.139 -18.518 3.382 1.00 0.00 C ATOM 279 C LYS A 15 11.643 -19.332 2.186 1.00 0.00 C ATOM 280 O LYS A 15 11.417 -20.535 2.300 1.00 0.00 O ATOM 281 CB LYS A 15 11.136 -18.445 4.535 1.00 0.00 C ATOM 282 CG LYS A 15 11.753 -18.969 5.833 1.00 0.00 C ATOM 283 CD LYS A 15 11.097 -18.320 7.054 1.00 0.00 C ATOM 284 CE LYS A 15 11.693 -16.937 7.325 1.00 0.00 C ATOM 285 NZ LYS A 15 11.023 -16.303 8.482 1.00 0.00 N ATOM 0 H LYS A 15 11.824 -16.456 3.174 1.00 0.00 H new ATOM 0 HA LYS A 15 13.011 -19.037 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.810 -17.414 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.249 -19.029 4.288 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.635 -20.051 5.885 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.824 -18.764 5.839 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.023 -18.232 6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.235 -18.957 7.927 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.762 -17.027 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.582 -16.307 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.415 -15.352 8.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.002 -16.231 8.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.180 -16.880 9.333 1.00 0.00 H new ATOM 299 N LYS A 16 11.488 -18.642 1.065 1.00 0.00 N ATOM 300 CA LYS A 16 11.023 -19.286 -0.152 1.00 0.00 C ATOM 301 C LYS A 16 12.126 -19.224 -1.210 1.00 0.00 C ATOM 302 O LYS A 16 12.307 -20.168 -1.978 1.00 0.00 O ATOM 303 CB LYS A 16 9.697 -18.674 -0.609 1.00 0.00 C ATOM 304 CG LYS A 16 8.595 -19.733 -0.668 1.00 0.00 C ATOM 305 CD LYS A 16 9.120 -21.036 -1.274 1.00 0.00 C ATOM 306 CE LYS A 16 8.146 -21.586 -2.318 1.00 0.00 C ATOM 307 NZ LYS A 16 8.591 -22.916 -2.793 1.00 0.00 N ATOM 0 H LYS A 16 11.676 -17.644 0.974 1.00 0.00 H new ATOM 0 HA LYS A 16 10.815 -20.340 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.405 -17.878 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.822 -18.219 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.213 -19.922 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.760 -19.362 -1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.092 -20.861 -1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.269 -21.774 -0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.147 -21.662 -1.888 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.078 -20.897 -3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.919 -23.275 -3.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.535 -22.833 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.633 -23.575 -1.990 1.00 0.00 H new ATOM 321 N TYR A 17 12.833 -18.104 -1.217 1.00 0.00 N ATOM 322 CA TYR A 17 13.914 -17.907 -2.169 1.00 0.00 C ATOM 323 C TYR A 17 15.272 -18.189 -1.523 1.00 0.00 C ATOM 324 O TYR A 17 16.141 -18.802 -2.140 1.00 0.00 O ATOM 325 CB TYR A 17 13.853 -16.434 -2.577 1.00 0.00 C ATOM 326 CG TYR A 17 13.296 -16.200 -3.983 1.00 0.00 C ATOM 327 CD1 TYR A 17 11.932 -16.187 -4.191 1.00 0.00 C ATOM 328 CD2 TYR A 17 14.158 -16.003 -5.042 1.00 0.00 C ATOM 329 CE1 TYR A 17 11.408 -15.967 -5.514 1.00 0.00 C ATOM 330 CE2 TYR A 17 13.634 -15.783 -6.365 1.00 0.00 C ATOM 331 CZ TYR A 17 12.285 -15.776 -6.536 1.00 0.00 C ATOM 332 OH TYR A 17 11.790 -15.568 -7.786 1.00 0.00 O ATOM 0 H TYR A 17 12.679 -17.323 -0.579 1.00 0.00 H new ATOM 0 HA TYR A 17 13.805 -18.581 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 17 13.236 -15.894 -1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 17 14.855 -16.010 -2.519 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.258 -16.342 -3.362 1.00 0.00 H new ATOM 0 HD2 TYR A 17 15.226 -16.014 -4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.343 -15.954 -5.691 1.00 0.00 H new ATOM 0 HE2 TYR A 17 14.298 -15.627 -7.203 1.00 0.00 H new ATOM 0 HH TYR A 17 12.531 -15.446 -8.415 1.00 0.00 H new ATOM 342 N GLY A 18 15.411 -17.728 -0.288 1.00 0.00 N ATOM 343 CA GLY A 18 16.648 -17.923 0.448 1.00 0.00 C ATOM 344 C GLY A 18 17.853 -17.923 -0.495 1.00 0.00 C ATOM 345 O GLY A 18 18.904 -18.471 -0.165 1.00 0.00 O ATOM 0 H GLY A 18 14.687 -17.220 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 18 16.762 -17.133 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.607 -18.867 0.992 1.00 0.00 H new TER 349 GLY A 18