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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0422 (180deg=-0.351) USER MOD Single : A 2 ASN : amide:sc= -0.0348 K(o=-0.035,f=-1.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.37 K(o=-2.4,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 1.156 0.445 -2.386 1.00 0.00 C ATOM 4 O LYS A 1 0.936 1.640 -2.581 1.00 0.00 O ATOM 5 CB LYS A 1 2.727 -1.364 -1.478 1.00 0.00 C ATOM 6 CG LYS A 1 4.138 -1.404 -0.888 1.00 0.00 C ATOM 7 CD LYS A 1 5.167 -1.790 -1.952 1.00 0.00 C ATOM 8 CE LYS A 1 5.235 -0.735 -3.058 1.00 0.00 C ATOM 9 NZ LYS A 1 5.712 0.556 -2.513 1.00 0.00 N ATOM 0 H1 LYS A 1 1.946 -0.302 0.778 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.971 0.959 0.192 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.522 -0.657 -0.077 1.00 0.00 H new ATOM 0 HA LYS A 1 2.893 0.716 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.117 -2.146 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.770 -1.573 -2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.389 -0.429 -0.471 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.172 -2.120 -0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.148 -1.902 -1.490 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.905 -2.757 -2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.904 -1.072 -3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.250 -0.606 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.026 1.167 -3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.938 1.022 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.507 0.386 -1.864 1.00 0.00 H new ATOM 23 N ASN A 2 0.646 -0.540 -3.111 1.00 0.00 N ATOM 24 CA ASN A 2 -0.242 -0.265 -4.228 1.00 0.00 C ATOM 25 C ASN A 2 -1.689 -0.242 -3.730 1.00 0.00 C ATOM 26 O ASN A 2 -2.531 -0.990 -4.223 1.00 0.00 O ATOM 27 CB ASN A 2 -0.129 -1.348 -5.302 1.00 0.00 C ATOM 28 CG ASN A 2 1.080 -1.100 -6.206 1.00 0.00 C ATOM 29 OD1 ASN A 2 1.795 -0.120 -6.075 1.00 0.00 O ATOM 30 ND2 ASN A 2 1.268 -2.040 -7.128 1.00 0.00 N ATOM 0 H ASN A 2 0.831 -1.530 -2.947 1.00 0.00 H new ATOM 0 HA ASN A 2 0.042 0.697 -4.655 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.039 -2.326 -4.829 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.039 -1.366 -5.902 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.049 -1.966 -7.780 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.631 -2.835 -7.183 1.00 0.00 H new ATOM 37 N LEU A 3 -1.933 0.625 -2.758 1.00 0.00 N ATOM 38 CA LEU A 3 -3.263 0.755 -2.187 1.00 0.00 C ATOM 39 C LEU A 3 -4.215 1.312 -3.247 1.00 0.00 C ATOM 40 O LEU A 3 -5.430 1.312 -3.056 1.00 0.00 O ATOM 41 CB LEU A 3 -3.216 1.587 -0.904 1.00 0.00 C ATOM 42 CG LEU A 3 -3.426 0.817 0.402 1.00 0.00 C ATOM 43 CD1 LEU A 3 -4.914 0.584 0.668 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.631 -0.490 0.401 1.00 0.00 C ATOM 0 H LEU A 3 -1.232 1.244 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.649 -0.221 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.250 2.089 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.977 2.365 -0.971 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.045 1.425 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.035 0.035 1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.425 1.544 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.344 0.007 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.798 -1.018 1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.959 -1.115 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.569 -0.270 0.292 1.00 0.00 H new ATOM 56 N ARG A 4 -3.627 1.773 -4.341 1.00 0.00 N ATOM 57 CA ARG A 4 -4.409 2.331 -5.432 1.00 0.00 C ATOM 58 C ARG A 4 -5.371 1.280 -5.988 1.00 0.00 C ATOM 59 O ARG A 4 -6.573 1.521 -6.082 1.00 0.00 O ATOM 60 CB ARG A 4 -3.503 2.831 -6.559 1.00 0.00 C ATOM 61 CG ARG A 4 -2.584 1.715 -7.060 1.00 0.00 C ATOM 62 CD ARG A 4 -1.403 2.288 -7.846 1.00 0.00 C ATOM 63 NE ARG A 4 -1.026 1.363 -8.938 1.00 0.00 N ATOM 64 CZ ARG A 4 -0.165 1.669 -9.918 1.00 0.00 C ATOM 65 NH1 ARG A 4 0.413 2.878 -9.948 1.00 0.00 N ATOM 66 NH2 ARG A 4 0.119 0.767 -10.867 1.00 0.00 N ATOM 0 H ARG A 4 -2.619 1.772 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.976 3.173 -5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.113 3.202 -7.383 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.903 3.669 -6.204 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.215 1.135 -6.214 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.149 1.031 -7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.668 3.262 -8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.554 2.444 -7.181 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.448 0.434 -8.945 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.197 3.564 -9.225 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.069 3.112 -10.694 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.320 -0.153 -10.844 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.774 1.001 -11.613 1.00 0.00 H new ATOM 80 N ARG A 5 -4.805 0.136 -6.343 1.00 0.00 N ATOM 81 CA ARG A 5 -5.598 -0.954 -6.888 1.00 0.00 C ATOM 82 C ARG A 5 -6.705 -1.347 -5.907 1.00 0.00 C ATOM 83 O ARG A 5 -7.761 -1.824 -6.317 1.00 0.00 O ATOM 84 CB ARG A 5 -4.726 -2.177 -7.180 1.00 0.00 C ATOM 85 CG ARG A 5 -3.567 -1.814 -8.111 1.00 0.00 C ATOM 86 CD ARG A 5 -2.766 -3.059 -8.499 1.00 0.00 C ATOM 87 NE ARG A 5 -2.124 -2.856 -9.817 1.00 0.00 N ATOM 88 CZ ARG A 5 -2.761 -2.978 -10.990 1.00 0.00 C ATOM 89 NH1 ARG A 5 -4.061 -3.302 -11.016 1.00 0.00 N ATOM 90 NH2 ARG A 5 -2.098 -2.775 -12.136 1.00 0.00 N ATOM 0 H ARG A 5 -3.807 -0.060 -6.264 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.041 -0.607 -7.821 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.334 -2.580 -6.246 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.332 -2.960 -7.636 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.954 -1.332 -9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.912 -1.094 -7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.008 -3.264 -7.743 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.423 -3.928 -8.535 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.135 -2.608 -9.834 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.566 -3.456 -10.143 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.546 -3.395 -11.909 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.109 -2.528 -12.116 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.582 -2.868 -13.029 1.00 0.00 H new ATOM 104 N ILE A 6 -6.424 -1.132 -4.630 1.00 0.00 N ATOM 105 CA ILE A 6 -7.382 -1.458 -3.588 1.00 0.00 C ATOM 106 C ILE A 6 -8.606 -0.550 -3.725 1.00 0.00 C ATOM 107 O ILE A 6 -9.737 -1.031 -3.776 1.00 0.00 O ATOM 108 CB ILE A 6 -6.719 -1.392 -2.211 1.00 0.00 C ATOM 109 CG1 ILE A 6 -5.499 -2.314 -2.145 1.00 0.00 C ATOM 110 CG2 ILE A 6 -7.727 -1.697 -1.101 1.00 0.00 C ATOM 111 CD1 ILE A 6 -5.142 -2.649 -0.696 1.00 0.00 C ATOM 0 H ILE A 6 -5.546 -0.736 -4.294 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.731 -2.484 -3.699 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.363 -0.374 -2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.703 -3.233 -2.695 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.649 -1.834 -2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.229 -1.643 -0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.536 -0.968 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.134 -2.698 -1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.272 -3.305 -0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.915 -1.730 -0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.985 -3.151 -0.220 1.00 0.00 H new ATOM 123 N ILE A 7 -8.339 0.746 -3.780 1.00 0.00 N ATOM 124 CA ILE A 7 -9.404 1.725 -3.909 1.00 0.00 C ATOM 125 C ILE A 7 -10.414 1.239 -4.951 1.00 0.00 C ATOM 126 O ILE A 7 -11.617 1.443 -4.797 1.00 0.00 O ATOM 127 CB ILE A 7 -8.826 3.109 -4.212 1.00 0.00 C ATOM 128 CG1 ILE A 7 -9.548 4.193 -3.408 1.00 0.00 C ATOM 129 CG2 ILE A 7 -8.852 3.398 -5.714 1.00 0.00 C ATOM 130 CD1 ILE A 7 -11.063 3.981 -3.440 1.00 0.00 C ATOM 0 H ILE A 7 -7.400 1.141 -3.738 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.942 1.829 -2.967 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.782 3.118 -3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.197 4.180 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.306 5.175 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.436 4.388 -5.901 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.259 2.649 -6.239 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.880 3.363 -6.074 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.552 4.764 -2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.414 4.019 -4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.303 3.009 -3.010 1.00 0.00 H new ATOM 142 N ARG A 8 -9.887 0.606 -5.989 1.00 0.00 N ATOM 143 CA ARG A 8 -10.727 0.089 -7.056 1.00 0.00 C ATOM 144 C ARG A 8 -11.065 -1.381 -6.800 1.00 0.00 C ATOM 145 O ARG A 8 -11.974 -1.930 -7.422 1.00 0.00 O ATOM 146 CB ARG A 8 -10.033 0.216 -8.413 1.00 0.00 C ATOM 147 CG ARG A 8 -8.904 1.247 -8.358 1.00 0.00 C ATOM 148 CD ARG A 8 -8.275 1.447 -9.738 1.00 0.00 C ATOM 149 NE ARG A 8 -9.121 2.345 -10.555 1.00 0.00 N ATOM 150 CZ ARG A 8 -9.007 2.483 -11.883 1.00 0.00 C ATOM 151 NH1 ARG A 8 -8.083 1.781 -12.552 1.00 0.00 N ATOM 152 NH2 ARG A 8 -9.818 3.322 -12.542 1.00 0.00 N ATOM 0 H ARG A 8 -8.888 0.439 -6.114 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.643 0.679 -7.072 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.632 -0.752 -8.712 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.760 0.508 -9.171 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.292 2.197 -7.990 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.142 0.919 -7.651 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.276 1.871 -9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.163 0.485 -10.238 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.836 2.894 -10.077 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.466 1.142 -12.051 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.996 1.886 -13.563 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.522 3.856 -12.033 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.731 3.427 -13.553 1.00 0.00 H new ATOM 166 N LYS A 9 -10.317 -1.977 -5.883 1.00 0.00 N ATOM 167 CA LYS A 9 -10.527 -3.372 -5.537 1.00 0.00 C ATOM 168 C LYS A 9 -11.868 -3.519 -4.815 1.00 0.00 C ATOM 169 O LYS A 9 -12.498 -4.573 -4.877 1.00 0.00 O ATOM 170 CB LYS A 9 -9.337 -3.911 -4.739 1.00 0.00 C ATOM 171 CG LYS A 9 -9.367 -5.440 -4.675 1.00 0.00 C ATOM 172 CD LYS A 9 -8.068 -6.037 -5.219 1.00 0.00 C ATOM 173 CE LYS A 9 -7.122 -6.420 -4.079 1.00 0.00 C ATOM 174 NZ LYS A 9 -5.777 -6.740 -4.608 1.00 0.00 N ATOM 0 H LYS A 9 -9.564 -1.519 -5.369 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.581 -3.983 -6.438 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.406 -3.581 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.356 -3.501 -3.729 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.515 -5.762 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.213 -5.815 -5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.292 -6.917 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.579 -5.317 -5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.053 -5.600 -3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.521 -7.279 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.147 -6.998 -3.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.846 -7.537 -5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.392 -5.910 -5.102 1.00 0.00 H new ATOM 188 N ILE A 10 -12.265 -2.445 -4.148 1.00 0.00 N ATOM 189 CA ILE A 10 -13.520 -2.441 -3.416 1.00 0.00 C ATOM 190 C ILE A 10 -14.674 -2.691 -4.389 1.00 0.00 C ATOM 191 O ILE A 10 -15.415 -3.662 -4.241 1.00 0.00 O ATOM 192 CB ILE A 10 -13.665 -1.148 -2.610 1.00 0.00 C ATOM 193 CG1 ILE A 10 -13.255 0.067 -3.443 1.00 0.00 C ATOM 194 CG2 ILE A 10 -12.885 -1.231 -1.296 1.00 0.00 C ATOM 195 CD1 ILE A 10 -14.436 1.019 -3.643 1.00 0.00 C ATOM 0 H ILE A 10 -11.740 -1.572 -4.099 1.00 0.00 H new ATOM 0 HA ILE A 10 -13.538 -3.250 -2.685 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.717 -1.022 -2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.439 0.593 -2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.880 -0.262 -4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.005 -0.300 -0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.265 -2.060 -0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.828 -1.393 -1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -14.117 1.874 -4.239 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -15.241 0.497 -4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -14.793 1.365 -2.673 1.00 0.00 H new ATOM 207 N ILE A 11 -14.790 -1.799 -5.361 1.00 0.00 N ATOM 208 CA ILE A 11 -15.842 -1.912 -6.358 1.00 0.00 C ATOM 209 C ILE A 11 -15.679 -3.230 -7.118 1.00 0.00 C ATOM 210 O ILE A 11 -16.574 -3.639 -7.856 1.00 0.00 O ATOM 211 CB ILE A 11 -15.856 -0.679 -7.263 1.00 0.00 C ATOM 212 CG1 ILE A 11 -16.968 -0.779 -8.310 1.00 0.00 C ATOM 213 CG2 ILE A 11 -14.485 -0.452 -7.903 1.00 0.00 C ATOM 214 CD1 ILE A 11 -16.491 -1.546 -9.544 1.00 0.00 C ATOM 0 H ILE A 11 -14.174 -0.995 -5.480 1.00 0.00 H new ATOM 0 HA ILE A 11 -16.820 -1.939 -5.878 1.00 0.00 H new ATOM 0 HB ILE A 11 -16.072 0.194 -6.647 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -17.835 -1.280 -7.879 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -17.290 0.221 -8.601 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -14.523 0.431 -8.541 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -13.739 -0.303 -7.122 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -14.215 -1.322 -8.502 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -17.300 -1.603 -10.272 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -15.640 -1.029 -9.987 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -16.193 -2.553 -9.254 1.00 0.00 H new ATOM 226 N HIS A 12 -14.532 -3.859 -6.910 1.00 0.00 N ATOM 227 CA HIS A 12 -14.241 -5.122 -7.566 1.00 0.00 C ATOM 228 C HIS A 12 -14.633 -6.280 -6.646 1.00 0.00 C ATOM 229 O HIS A 12 -15.477 -7.101 -7.002 1.00 0.00 O ATOM 230 CB HIS A 12 -12.776 -5.183 -8.003 1.00 0.00 C ATOM 231 CG HIS A 12 -12.407 -6.448 -8.740 1.00 0.00 C ATOM 232 ND1 HIS A 12 -11.776 -6.440 -9.972 1.00 0.00 N ATOM 233 CD2 HIS A 12 -12.586 -7.758 -8.407 1.00 0.00 C ATOM 234 CE1 HIS A 12 -11.589 -7.695 -10.354 1.00 0.00 C ATOM 235 NE2 HIS A 12 -12.092 -8.511 -9.383 1.00 0.00 N ATOM 0 H HIS A 12 -13.793 -3.517 -6.296 1.00 0.00 H new ATOM 0 HA HIS A 12 -14.835 -5.208 -8.476 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.562 -4.327 -8.643 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.141 -5.089 -7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.051 -8.122 -7.503 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.121 -8.016 -11.273 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.089 -9.531 -9.403 1.00 0.00 H new ATOM 244 N ILE A 13 -14.002 -6.309 -5.481 1.00 0.00 N ATOM 245 CA ILE A 13 -14.275 -7.353 -4.508 1.00 0.00 C ATOM 246 C ILE A 13 -15.775 -7.387 -4.210 1.00 0.00 C ATOM 247 O ILE A 13 -16.375 -8.459 -4.145 1.00 0.00 O ATOM 248 CB ILE A 13 -13.405 -7.165 -3.264 1.00 0.00 C ATOM 249 CG1 ILE A 13 -11.922 -7.338 -3.600 1.00 0.00 C ATOM 250 CG2 ILE A 13 -13.850 -8.100 -2.137 1.00 0.00 C ATOM 251 CD1 ILE A 13 -11.741 -8.189 -4.858 1.00 0.00 C ATOM 0 H ILE A 13 -13.303 -5.626 -5.189 1.00 0.00 H new ATOM 0 HA ILE A 13 -14.008 -8.330 -4.912 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.537 -6.144 -2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.463 -6.361 -3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.408 -7.808 -2.762 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -13.215 -7.946 -1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -14.886 -7.886 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -13.766 -9.135 -2.469 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.678 -8.297 -5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -12.180 -9.174 -4.697 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -12.236 -7.704 -5.700 1.00 0.00 H new ATOM 263 N ILE A 14 -16.339 -6.200 -4.037 1.00 0.00 N ATOM 264 CA ILE A 14 -17.758 -6.081 -3.748 1.00 0.00 C ATOM 265 C ILE A 14 -18.562 -6.660 -4.913 1.00 0.00 C ATOM 266 O ILE A 14 -19.539 -7.377 -4.702 1.00 0.00 O ATOM 267 CB ILE A 14 -18.116 -4.631 -3.413 1.00 0.00 C ATOM 268 CG1 ILE A 14 -17.340 -4.144 -2.188 1.00 0.00 C ATOM 269 CG2 ILE A 14 -19.627 -4.467 -3.238 1.00 0.00 C ATOM 270 CD1 ILE A 14 -17.400 -2.619 -2.073 1.00 0.00 C ATOM 0 H ILE A 14 -15.839 -5.313 -4.091 1.00 0.00 H new ATOM 0 HA ILE A 14 -18.017 -6.662 -2.863 1.00 0.00 H new ATOM 0 HB ILE A 14 -17.819 -4.002 -4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -17.754 -4.597 -1.287 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -16.301 -4.467 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -19.855 -3.428 -3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -20.133 -4.748 -4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -19.971 -5.108 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -16.841 -2.298 -1.194 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -16.964 -2.169 -2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -18.439 -2.302 -1.978 1.00 0.00 H new ATOM 282 N LYS A 15 -18.122 -6.326 -6.118 1.00 0.00 N ATOM 283 CA LYS A 15 -18.789 -6.804 -7.317 1.00 0.00 C ATOM 284 C LYS A 15 -18.432 -8.274 -7.542 1.00 0.00 C ATOM 285 O LYS A 15 -19.315 -9.112 -7.719 1.00 0.00 O ATOM 286 CB LYS A 15 -18.461 -5.902 -8.508 1.00 0.00 C ATOM 287 CG LYS A 15 -19.681 -5.075 -8.922 1.00 0.00 C ATOM 288 CD LYS A 15 -20.032 -5.315 -10.392 1.00 0.00 C ATOM 289 CE LYS A 15 -19.104 -4.522 -11.314 1.00 0.00 C ATOM 290 NZ LYS A 15 -18.946 -5.215 -12.612 1.00 0.00 N ATOM 0 H LYS A 15 -17.312 -5.730 -6.289 1.00 0.00 H new ATOM 0 HA LYS A 15 -19.871 -6.753 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -17.637 -5.237 -8.249 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.127 -6.510 -9.349 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -20.532 -5.336 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -19.479 -4.016 -8.761 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -19.954 -6.378 -10.619 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -21.067 -5.025 -10.575 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -19.509 -3.523 -11.475 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.130 -4.398 -10.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.313 -4.663 -13.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.539 -6.159 -12.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.875 -5.311 -13.070 1.00 0.00 H new ATOM 304 N LYS A 16 -17.134 -8.543 -7.530 1.00 0.00 N ATOM 305 CA LYS A 16 -16.649 -9.898 -7.731 1.00 0.00 C ATOM 306 C LYS A 16 -17.092 -10.774 -6.557 1.00 0.00 C ATOM 307 O LYS A 16 -17.613 -11.870 -6.757 1.00 0.00 O ATOM 308 CB LYS A 16 -15.136 -9.897 -7.960 1.00 0.00 C ATOM 309 CG LYS A 16 -14.724 -11.025 -8.908 1.00 0.00 C ATOM 310 CD LYS A 16 -15.555 -12.285 -8.654 1.00 0.00 C ATOM 311 CE LYS A 16 -14.903 -13.510 -9.297 1.00 0.00 C ATOM 312 NZ LYS A 16 -15.796 -14.686 -9.197 1.00 0.00 N ATOM 0 H LYS A 16 -16.404 -7.846 -7.384 1.00 0.00 H new ATOM 0 HA LYS A 16 -17.085 -10.328 -8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.828 -8.937 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -14.620 -10.012 -7.007 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.853 -10.702 -9.941 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.666 -11.250 -8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.660 -12.446 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.559 -12.150 -9.056 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.680 -13.303 -10.344 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.954 -13.724 -8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.338 -15.509 -9.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.988 -14.892 -8.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -16.691 -14.485 -9.686 1.00 0.00 H new ATOM 326 N TYR A 17 -16.869 -10.257 -5.357 1.00 0.00 N ATOM 327 CA TYR A 17 -17.239 -10.978 -4.151 1.00 0.00 C ATOM 328 C TYR A 17 -18.568 -10.465 -3.592 1.00 0.00 C ATOM 329 O TYR A 17 -19.583 -11.155 -3.664 1.00 0.00 O ATOM 330 CB TYR A 17 -16.130 -10.697 -3.136 1.00 0.00 C ATOM 331 CG TYR A 17 -15.430 -11.955 -2.615 1.00 0.00 C ATOM 332 CD1 TYR A 17 -16.122 -12.853 -1.828 1.00 0.00 C ATOM 333 CD2 TYR A 17 -14.108 -12.191 -2.933 1.00 0.00 C ATOM 334 CE1 TYR A 17 -15.464 -14.037 -1.338 1.00 0.00 C ATOM 335 CE2 TYR A 17 -13.450 -13.374 -2.443 1.00 0.00 C ATOM 336 CZ TYR A 17 -14.160 -14.239 -1.670 1.00 0.00 C ATOM 337 OH TYR A 17 -13.539 -15.356 -1.207 1.00 0.00 O ATOM 0 H TYR A 17 -16.437 -9.348 -5.195 1.00 0.00 H new ATOM 0 HA TYR A 17 -17.356 -12.042 -4.359 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -15.388 -10.044 -3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.553 -10.153 -2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -17.157 -12.668 -1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -13.567 -11.488 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.994 -14.748 -0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.416 -13.570 -2.684 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.612 -15.370 -1.524 1.00 0.00 H new ATOM 347 N GLY A 18 -18.517 -9.259 -3.046 1.00 0.00 N ATOM 348 CA GLY A 18 -19.704 -8.646 -2.475 1.00 0.00 C ATOM 349 C GLY A 18 -20.965 -9.095 -3.217 1.00 0.00 C ATOM 350 O GLY A 18 -21.734 -8.266 -3.700 1.00 0.00 O ATOM 0 H GLY A 18 -17.672 -8.690 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -19.784 -8.912 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -19.616 -7.561 -2.524 1.00 0.00 H new TER 354 GLY A 18