USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ -111:sc= 0.156 (180deg=-0.043) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.825 K(o=-0.83,f=-3.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -4.66! K(o=-4.7!,f=-2.8) 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 3.228 0.999 -1.142 1.00 0.00 C ATOM 4 O LYS A 1 3.391 1.660 -0.117 1.00 0.00 O ATOM 5 CB LYS A 1 1.141 0.258 -2.431 1.00 0.00 C ATOM 6 CG LYS A 1 0.565 -1.052 -2.971 1.00 0.00 C ATOM 7 CD LYS A 1 -0.612 -0.787 -3.912 1.00 0.00 C ATOM 8 CE LYS A 1 -1.415 -2.066 -4.160 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.356 -2.311 -3.044 1.00 0.00 N ATOM 0 H1 LYS A 1 1.471 -0.904 0.493 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.655 0.781 0.603 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.313 0.123 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 1 2.514 -0.981 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.329 0.917 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.687 0.773 -3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.342 -1.604 -3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.238 -1.679 -2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.261 -0.024 -3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.243 -0.395 -4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.966 -1.981 -5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.737 -2.913 -4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.893 -3.182 -3.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.823 -2.413 -2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.014 -1.510 -2.962 1.00 0.00 H new ATOM 23 N ASN A 2 3.998 1.078 -2.217 1.00 0.00 N ATOM 24 CA ASN A 2 5.132 1.985 -2.260 1.00 0.00 C ATOM 25 C ASN A 2 4.903 3.029 -3.354 1.00 0.00 C ATOM 26 O ASN A 2 3.932 2.946 -4.103 1.00 0.00 O ATOM 27 CB ASN A 2 6.425 1.235 -2.586 1.00 0.00 C ATOM 28 CG ASN A 2 6.408 -0.173 -1.988 1.00 0.00 C ATOM 29 OD1 ASN A 2 5.749 -0.448 -0.999 1.00 0.00 O ATOM 30 ND2 ASN A 2 7.168 -1.048 -2.641 1.00 0.00 N ATOM 0 H ASN A 2 3.859 0.529 -3.065 1.00 0.00 H new ATOM 0 HA ASN A 2 5.225 2.455 -1.281 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.551 1.173 -3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.279 1.789 -2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.224 -2.015 -2.320 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.695 -0.752 -3.463 1.00 0.00 H new ATOM 37 N LEU A 3 5.814 3.990 -3.411 1.00 0.00 N ATOM 38 CA LEU A 3 5.724 5.050 -4.400 1.00 0.00 C ATOM 39 C LEU A 3 4.301 5.612 -4.410 1.00 0.00 C ATOM 40 O LEU A 3 3.881 6.231 -5.387 1.00 0.00 O ATOM 41 CB LEU A 3 6.197 4.549 -5.767 1.00 0.00 C ATOM 42 CG LEU A 3 7.711 4.429 -5.950 1.00 0.00 C ATOM 43 CD1 LEU A 3 8.348 5.805 -6.155 1.00 0.00 C ATOM 44 CD2 LEU A 3 8.346 3.671 -4.783 1.00 0.00 C ATOM 0 H LEU A 3 6.619 4.056 -2.787 1.00 0.00 H new ATOM 0 HA LEU A 3 6.390 5.872 -4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.751 3.571 -5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.811 5.222 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 3 7.902 3.848 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.425 5.692 -6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.924 6.273 -7.043 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.149 6.431 -5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.423 3.600 -4.938 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.148 4.203 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.921 2.669 -4.726 1.00 0.00 H new ATOM 56 N ARG A 4 3.598 5.377 -3.312 1.00 0.00 N ATOM 57 CA ARG A 4 2.231 5.852 -3.182 1.00 0.00 C ATOM 58 C ARG A 4 2.141 7.325 -3.587 1.00 0.00 C ATOM 59 O ARG A 4 1.271 7.704 -4.371 1.00 0.00 O ATOM 60 CB ARG A 4 1.727 5.694 -1.746 1.00 0.00 C ATOM 61 CG ARG A 4 1.928 4.261 -1.249 1.00 0.00 C ATOM 62 CD ARG A 4 1.280 4.059 0.121 1.00 0.00 C ATOM 63 NE ARG A 4 1.979 4.877 1.138 1.00 0.00 N ATOM 64 CZ ARG A 4 1.507 5.109 2.370 1.00 0.00 C ATOM 65 NH1 ARG A 4 0.332 4.588 2.747 1.00 0.00 N ATOM 66 NH2 ARG A 4 2.211 5.863 3.226 1.00 0.00 N ATOM 0 H ARG A 4 3.950 4.864 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 4 1.607 5.250 -3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.257 6.387 -1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.670 5.955 -1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.498 3.561 -1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.994 4.040 -1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.227 4.338 0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.320 3.006 0.399 1.00 0.00 H new ATOM 0 HE ARG A 4 2.877 5.290 0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.204 4.014 2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.027 4.765 3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.106 6.260 2.939 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.852 6.040 4.164 1.00 0.00 H new ATOM 80 N ARG A 5 3.050 8.115 -3.036 1.00 0.00 N ATOM 81 CA ARG A 5 3.084 9.537 -3.330 1.00 0.00 C ATOM 82 C ARG A 5 3.415 9.766 -4.807 1.00 0.00 C ATOM 83 O ARG A 5 2.974 10.749 -5.400 1.00 0.00 O ATOM 84 CB ARG A 5 4.122 10.254 -2.465 1.00 0.00 C ATOM 85 CG ARG A 5 3.695 10.270 -0.996 1.00 0.00 C ATOM 86 CD ARG A 5 3.702 11.695 -0.438 1.00 0.00 C ATOM 87 NE ARG A 5 3.647 11.660 1.040 1.00 0.00 N ATOM 88 CZ ARG A 5 2.515 11.539 1.747 1.00 0.00 C ATOM 89 NH1 ARG A 5 1.337 11.440 1.114 1.00 0.00 N ATOM 90 NH2 ARG A 5 2.560 11.516 3.086 1.00 0.00 N ATOM 0 H ARG A 5 3.769 7.797 -2.387 1.00 0.00 H new ATOM 0 HA ARG A 5 2.098 9.945 -3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.087 9.757 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.253 11.276 -2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.697 9.843 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.368 9.643 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.601 12.218 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.850 12.252 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 5 4.526 11.733 1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.303 11.457 0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.475 11.348 1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.456 11.591 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.698 11.424 3.624 1.00 0.00 H new ATOM 104 N ILE A 6 4.189 8.842 -5.357 1.00 0.00 N ATOM 105 CA ILE A 6 4.584 8.931 -6.752 1.00 0.00 C ATOM 106 C ILE A 6 3.476 8.346 -7.630 1.00 0.00 C ATOM 107 O ILE A 6 3.125 8.922 -8.658 1.00 0.00 O ATOM 108 CB ILE A 6 5.949 8.273 -6.965 1.00 0.00 C ATOM 109 CG1 ILE A 6 6.988 8.836 -5.994 1.00 0.00 C ATOM 110 CG2 ILE A 6 6.398 8.401 -8.422 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.015 9.699 -6.729 1.00 0.00 C ATOM 0 H ILE A 6 4.553 8.028 -4.862 1.00 0.00 H new ATOM 0 HA ILE A 6 4.708 9.973 -7.047 1.00 0.00 H new ATOM 0 HB ILE A 6 5.852 7.209 -6.750 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.490 9.430 -5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.495 8.017 -5.483 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.371 7.925 -8.546 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.670 7.914 -9.071 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.473 9.455 -8.688 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.742 10.087 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.528 9.096 -7.478 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.508 10.531 -7.218 1.00 0.00 H new ATOM 123 N ILE A 7 2.955 7.210 -7.191 1.00 0.00 N ATOM 124 CA ILE A 7 1.893 6.541 -7.924 1.00 0.00 C ATOM 125 C ILE A 7 0.698 7.486 -8.057 1.00 0.00 C ATOM 126 O ILE A 7 0.228 7.748 -9.163 1.00 0.00 O ATOM 127 CB ILE A 7 1.550 5.203 -7.267 1.00 0.00 C ATOM 128 CG1 ILE A 7 2.790 4.313 -7.153 1.00 0.00 C ATOM 129 CG2 ILE A 7 0.410 4.504 -8.011 1.00 0.00 C ATOM 130 CD1 ILE A 7 2.405 2.832 -7.168 1.00 0.00 C ATOM 0 H ILE A 7 3.248 6.736 -6.337 1.00 0.00 H new ATOM 0 HA ILE A 7 2.221 6.298 -8.935 1.00 0.00 H new ATOM 0 HB ILE A 7 1.201 5.400 -6.253 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.471 4.524 -7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.325 4.544 -6.232 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.186 3.555 -7.524 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.477 5.138 -7.997 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.708 4.320 -9.043 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.304 2.221 -7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.744 2.619 -6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.892 2.599 -8.101 1.00 0.00 H new ATOM 142 N ARG A 8 0.239 7.972 -6.913 1.00 0.00 N ATOM 143 CA ARG A 8 -0.893 8.883 -6.887 1.00 0.00 C ATOM 144 C ARG A 8 -0.494 10.243 -7.463 1.00 0.00 C ATOM 145 O ARG A 8 -1.350 11.015 -7.891 1.00 0.00 O ATOM 146 CB ARG A 8 -1.415 9.074 -5.461 1.00 0.00 C ATOM 147 CG ARG A 8 -0.574 10.103 -4.703 1.00 0.00 C ATOM 148 CD ARG A 8 -1.464 11.168 -4.057 1.00 0.00 C ATOM 149 NE ARG A 8 -2.415 10.531 -3.119 1.00 0.00 N ATOM 150 CZ ARG A 8 -3.210 11.208 -2.279 1.00 0.00 C ATOM 151 NH1 ARG A 8 -3.172 12.547 -2.255 1.00 0.00 N ATOM 152 NH2 ARG A 8 -4.042 10.546 -1.464 1.00 0.00 N ATOM 0 H ARG A 8 0.631 7.752 -5.997 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.684 8.445 -7.495 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.455 9.400 -5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.395 8.121 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.016 9.602 -3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.130 10.578 -5.387 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.849 11.895 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.010 11.714 -4.827 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.469 9.512 -3.111 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.538 13.050 -2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.777 13.063 -1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.070 9.527 -1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.647 11.061 -0.825 1.00 0.00 H new ATOM 166 N LYS A 9 0.807 10.495 -7.454 1.00 0.00 N ATOM 167 CA LYS A 9 1.330 11.748 -7.970 1.00 0.00 C ATOM 168 C LYS A 9 0.809 11.966 -9.392 1.00 0.00 C ATOM 169 O LYS A 9 0.082 12.925 -9.650 1.00 0.00 O ATOM 170 CB LYS A 9 2.856 11.776 -7.864 1.00 0.00 C ATOM 171 CG LYS A 9 3.313 12.767 -6.791 1.00 0.00 C ATOM 172 CD LYS A 9 3.539 14.157 -7.389 1.00 0.00 C ATOM 173 CE LYS A 9 4.830 14.780 -6.854 1.00 0.00 C ATOM 174 NZ LYS A 9 4.597 16.183 -6.445 1.00 0.00 N ATOM 0 H LYS A 9 1.514 9.852 -7.097 1.00 0.00 H new ATOM 0 HA LYS A 9 0.976 12.585 -7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.226 10.779 -7.625 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.286 12.053 -8.827 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.564 12.824 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.235 12.411 -6.331 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.588 14.086 -8.476 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.693 14.802 -7.150 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.194 14.203 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.604 14.742 -7.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.483 16.591 -6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.270 16.734 -7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.874 16.211 -5.698 1.00 0.00 H new ATOM 188 N GLY A 10 1.200 11.062 -10.277 1.00 0.00 N ATOM 189 CA GLY A 10 0.781 11.144 -11.666 1.00 0.00 C ATOM 190 C GLY A 10 -0.728 11.370 -11.771 1.00 0.00 C ATOM 191 O GLY A 10 -1.201 11.995 -12.719 1.00 0.00 O ATOM 0 H GLY A 10 1.803 10.268 -10.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.310 11.958 -12.162 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.052 10.225 -12.186 1.00 0.00 H new ATOM 195 N ILE A 11 -1.442 10.849 -10.784 1.00 0.00 N ATOM 196 CA ILE A 11 -2.889 10.986 -10.754 1.00 0.00 C ATOM 197 C ILE A 11 -3.255 12.341 -10.145 1.00 0.00 C ATOM 198 O ILE A 11 -3.823 13.196 -10.822 1.00 0.00 O ATOM 199 CB ILE A 11 -3.525 9.795 -10.034 1.00 0.00 C ATOM 200 CG1 ILE A 11 -2.742 8.509 -10.304 1.00 0.00 C ATOM 201 CG2 ILE A 11 -5.002 9.656 -10.404 1.00 0.00 C ATOM 202 CD1 ILE A 11 -3.519 7.282 -9.822 1.00 0.00 C ATOM 0 H ILE A 11 -1.046 10.331 -9.999 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.295 10.970 -11.765 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.479 9.980 -8.961 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.540 8.420 -11.371 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.777 8.554 -9.799 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.430 8.802 -9.879 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.536 10.562 -10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.095 9.504 -11.479 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.940 6.381 -10.026 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.698 7.363 -8.750 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.473 7.226 -10.346 1.00 0.00 H new ATOM 214 N HIS A 12 -2.917 12.493 -8.873 1.00 0.00 N ATOM 215 CA HIS A 12 -3.203 13.729 -8.165 1.00 0.00 C ATOM 216 C HIS A 12 -4.400 14.427 -8.815 1.00 0.00 C ATOM 217 O HIS A 12 -4.238 15.432 -9.505 1.00 0.00 O ATOM 218 CB HIS A 12 -1.961 14.620 -8.102 1.00 0.00 C ATOM 219 CG HIS A 12 -1.231 14.563 -6.781 1.00 0.00 C ATOM 220 ND1 HIS A 12 -0.865 15.698 -6.078 1.00 0.00 N ATOM 221 CD2 HIS A 12 -0.805 13.498 -6.043 1.00 0.00 C ATOM 222 CE1 HIS A 12 -0.246 15.321 -4.969 1.00 0.00 C ATOM 223 NE2 HIS A 12 -0.210 13.957 -4.949 1.00 0.00 N ATOM 0 H HIS A 12 -2.448 11.780 -8.314 1.00 0.00 H new ATOM 0 HA HIS A 12 -3.472 13.506 -7.132 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.276 14.327 -8.897 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.256 15.651 -8.299 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.042 16.661 -6.365 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.931 12.458 -6.304 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.159 15.978 -4.213 1.00 0.00 H new ATOM 232 N ILE A 13 -5.575 13.866 -8.570 1.00 0.00 N ATOM 233 CA ILE A 13 -6.799 14.421 -9.122 1.00 0.00 C ATOM 234 C ILE A 13 -7.725 14.840 -7.979 1.00 0.00 C ATOM 235 O ILE A 13 -8.245 15.955 -7.973 1.00 0.00 O ATOM 236 CB ILE A 13 -7.440 13.437 -10.103 1.00 0.00 C ATOM 237 CG1 ILE A 13 -6.692 12.102 -10.107 1.00 0.00 C ATOM 238 CG2 ILE A 13 -7.537 14.043 -11.504 1.00 0.00 C ATOM 239 CD1 ILE A 13 -7.445 11.054 -10.929 1.00 0.00 C ATOM 0 H ILE A 13 -5.705 13.033 -7.996 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.582 15.318 -9.702 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.458 13.236 -9.769 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.692 12.242 -10.518 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.569 11.747 -9.084 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.996 13.323 -12.181 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.146 14.946 -11.468 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.538 14.292 -11.863 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.892 10.115 -10.915 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.435 10.898 -10.501 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.545 11.401 -11.957 1.00 0.00 H new ATOM 251 N ILE A 14 -7.904 13.924 -7.038 1.00 0.00 N ATOM 252 CA ILE A 14 -8.758 14.185 -5.892 1.00 0.00 C ATOM 253 C ILE A 14 -8.335 15.500 -5.235 1.00 0.00 C ATOM 254 O ILE A 14 -9.108 16.105 -4.493 1.00 0.00 O ATOM 255 CB ILE A 14 -8.752 12.990 -4.937 1.00 0.00 C ATOM 256 CG1 ILE A 14 -9.195 11.713 -5.653 1.00 0.00 C ATOM 257 CG2 ILE A 14 -9.601 13.276 -3.697 1.00 0.00 C ATOM 258 CD1 ILE A 14 -10.677 11.429 -5.401 1.00 0.00 C ATOM 0 H ILE A 14 -7.472 13.000 -7.046 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.794 14.306 -6.208 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.729 12.829 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -9.017 11.812 -6.724 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.596 10.871 -5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.580 12.411 -3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.200 14.144 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.629 13.477 -3.998 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.966 10.516 -5.921 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -10.847 11.307 -4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -11.275 12.262 -5.771 1.00 0.00 H new ATOM 270 N LYS A 15 -7.108 15.905 -5.531 1.00 0.00 N ATOM 271 CA LYS A 15 -6.573 17.138 -4.978 1.00 0.00 C ATOM 272 C LYS A 15 -7.065 18.322 -5.812 1.00 0.00 C ATOM 273 O LYS A 15 -7.229 19.425 -5.294 1.00 0.00 O ATOM 274 CB LYS A 15 -5.050 17.057 -4.864 1.00 0.00 C ATOM 275 CG LYS A 15 -4.373 17.967 -5.891 1.00 0.00 C ATOM 276 CD LYS A 15 -3.087 18.571 -5.326 1.00 0.00 C ATOM 277 CE LYS A 15 -3.398 19.627 -4.263 1.00 0.00 C ATOM 278 NZ LYS A 15 -2.552 20.826 -4.460 1.00 0.00 N ATOM 0 H LYS A 15 -6.469 15.401 -6.146 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.938 17.290 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.741 17.345 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.725 16.028 -5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.146 17.398 -6.792 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.057 18.765 -6.181 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.471 17.783 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.508 19.021 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.451 19.905 -4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.226 19.213 -3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.776 21.532 -3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.549 20.559 -4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.736 21.230 -5.401 1.00 0.00 H new ATOM 292 N LYS A 16 -7.286 18.053 -7.091 1.00 0.00 N ATOM 293 CA LYS A 16 -7.756 19.082 -8.002 1.00 0.00 C ATOM 294 C LYS A 16 -9.286 19.082 -8.019 1.00 0.00 C ATOM 295 O LYS A 16 -9.899 19.370 -9.047 1.00 0.00 O ATOM 296 CB LYS A 16 -7.125 18.903 -9.384 1.00 0.00 C ATOM 297 CG LYS A 16 -5.722 18.304 -9.273 1.00 0.00 C ATOM 298 CD LYS A 16 -5.310 17.625 -10.581 1.00 0.00 C ATOM 299 CE LYS A 16 -3.791 17.654 -10.759 1.00 0.00 C ATOM 300 NZ LYS A 16 -3.358 18.959 -11.308 1.00 0.00 N ATOM 0 H LYS A 16 -7.148 17.137 -7.517 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.441 20.067 -7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.754 18.254 -9.994 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.074 19.866 -9.892 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.007 19.088 -9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.695 17.580 -8.459 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.661 16.593 -10.585 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.788 18.127 -11.422 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.303 17.476 -9.801 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.482 16.851 -11.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.324 18.962 -11.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.809 19.114 -12.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.636 19.720 -10.655 1.00 0.00 H new ATOM 314 N TYR A 17 -9.859 18.756 -6.870 1.00 0.00 N ATOM 315 CA TYR A 17 -11.306 18.715 -6.741 1.00 0.00 C ATOM 316 C TYR A 17 -11.775 19.560 -5.555 1.00 0.00 C ATOM 317 O TYR A 17 -11.746 19.104 -4.413 1.00 0.00 O ATOM 318 CB TYR A 17 -11.665 17.250 -6.481 1.00 0.00 C ATOM 319 CG TYR A 17 -12.109 16.488 -7.731 1.00 0.00 C ATOM 320 CD1 TYR A 17 -11.306 16.474 -8.853 1.00 0.00 C ATOM 321 CD2 TYR A 17 -13.313 15.813 -7.736 1.00 0.00 C ATOM 322 CE1 TYR A 17 -11.724 15.756 -10.029 1.00 0.00 C ATOM 323 CE2 TYR A 17 -13.731 15.096 -8.912 1.00 0.00 C ATOM 324 CZ TYR A 17 -12.916 15.102 -10.000 1.00 0.00 C ATOM 325 OH TYR A 17 -13.311 14.424 -11.111 1.00 0.00 O ATOM 0 H TYR A 17 -9.348 18.518 -6.020 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.782 19.110 -7.638 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.801 16.746 -6.048 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -12.463 17.208 -5.740 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.364 17.002 -8.849 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -13.941 15.823 -6.858 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.105 15.737 -10.914 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -14.671 14.565 -8.930 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.181 14.004 -10.946 1.00 0.00 H new ATOM 335 N GLY A 18 -12.195 20.778 -5.866 1.00 0.00 N ATOM 336 CA GLY A 18 -12.669 21.691 -4.840 1.00 0.00 C ATOM 337 C GLY A 18 -14.061 21.288 -4.348 1.00 0.00 C ATOM 338 O GLY A 18 -15.065 21.834 -4.801 1.00 0.00 O ATOM 0 H GLY A 18 -12.217 21.154 -6.814 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.971 21.697 -4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.699 22.706 -5.237 1.00 0.00 H new TER 342 GLY A 18