USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 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= -1.69! (180deg=-1.69!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.519 K(o=-0.52,f=-3.6!) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= -1.58! (180deg=-1.58!) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.683 F(o=-2.6,f=-0.68) 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 1.296 0.787 -2.303 1.00 0.00 C ATOM 4 O LYS A 1 1.873 1.255 -3.282 1.00 0.00 O ATOM 5 CB LYS A 1 2.410 -1.431 -1.668 1.00 0.00 C ATOM 6 CG LYS A 1 1.208 -2.358 -1.474 1.00 0.00 C ATOM 7 CD LYS A 1 1.475 -3.378 -0.366 1.00 0.00 C ATOM 8 CE LYS A 1 0.914 -4.752 -0.738 1.00 0.00 C ATOM 9 NZ LYS A 1 1.798 -5.827 -0.235 1.00 0.00 N ATOM 0 H1 LYS A 1 1.851 -0.534 0.721 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.190 0.979 0.324 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.397 -0.445 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 1 3.031 0.503 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.717 -1.442 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.254 -1.797 -1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.326 -1.768 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.991 -2.878 -2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.548 -3.455 -0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.022 -3.036 0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.085 -4.869 -0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.816 -4.830 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.402 -6.753 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.744 -5.724 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.870 -5.761 0.800 1.00 0.00 H new ATOM 23 N ASN A 2 -0.003 0.907 -2.068 1.00 0.00 N ATOM 24 CA ASN A 2 -0.865 1.629 -2.988 1.00 0.00 C ATOM 25 C ASN A 2 -2.307 1.573 -2.479 1.00 0.00 C ATOM 26 O ASN A 2 -2.757 0.539 -1.989 1.00 0.00 O ATOM 27 CB ASN A 2 -0.832 1.000 -4.383 1.00 0.00 C ATOM 28 CG ASN A 2 -0.909 2.073 -5.470 1.00 0.00 C ATOM 29 OD1 ASN A 2 -1.905 2.760 -5.631 1.00 0.00 O ATOM 30 ND2 ASN A 2 0.194 2.179 -6.205 1.00 0.00 N ATOM 0 H ASN A 2 -0.479 0.517 -1.254 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.508 2.657 -3.047 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.083 0.421 -4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.665 0.306 -4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.242 2.867 -6.957 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.992 1.573 -6.017 1.00 0.00 H new ATOM 37 N LEU A 3 -2.991 2.700 -2.611 1.00 0.00 N ATOM 38 CA LEU A 3 -4.373 2.793 -2.170 1.00 0.00 C ATOM 39 C LEU A 3 -5.274 2.071 -3.175 1.00 0.00 C ATOM 40 O LEU A 3 -6.483 1.977 -2.973 1.00 0.00 O ATOM 41 CB LEU A 3 -4.763 4.253 -1.933 1.00 0.00 C ATOM 42 CG LEU A 3 -4.643 4.754 -0.492 1.00 0.00 C ATOM 43 CD1 LEU A 3 -5.969 4.599 0.254 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.491 4.058 0.236 1.00 0.00 C ATOM 0 H LEU A 3 -2.614 3.557 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.501 2.293 -1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.140 4.882 -2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.794 4.391 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.411 5.819 -0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.856 4.962 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.742 5.177 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.255 3.547 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.427 4.432 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.668 2.983 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.555 4.263 -0.284 1.00 0.00 H new ATOM 56 N ARG A 4 -4.649 1.581 -4.235 1.00 0.00 N ATOM 57 CA ARG A 4 -5.380 0.871 -5.271 1.00 0.00 C ATOM 58 C ARG A 4 -6.049 -0.376 -4.690 1.00 0.00 C ATOM 59 O ARG A 4 -7.272 -0.500 -4.720 1.00 0.00 O ATOM 60 CB ARG A 4 -4.451 0.456 -6.415 1.00 0.00 C ATOM 61 CG ARG A 4 -4.058 1.665 -7.267 1.00 0.00 C ATOM 62 CD ARG A 4 -4.846 1.690 -8.578 1.00 0.00 C ATOM 63 NE ARG A 4 -3.972 2.138 -9.685 1.00 0.00 N ATOM 64 CZ ARG A 4 -4.398 2.363 -10.936 1.00 0.00 C ATOM 65 NH1 ARG A 4 -5.689 2.183 -11.246 1.00 0.00 N ATOM 66 NH2 ARG A 4 -3.534 2.767 -11.876 1.00 0.00 N ATOM 0 H ARG A 4 -3.645 1.661 -4.399 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.141 1.547 -5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.555 -0.014 -6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.946 -0.288 -7.039 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.243 2.583 -6.709 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.990 1.632 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.240 0.697 -8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.701 2.359 -8.485 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.983 2.285 -9.483 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.347 1.875 -10.530 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.014 2.354 -12.198 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.551 2.904 -11.640 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.859 2.938 -12.828 1.00 0.00 H new ATOM 80 N ARG A 5 -5.217 -1.269 -4.173 1.00 0.00 N ATOM 81 CA ARG A 5 -5.712 -2.502 -3.585 1.00 0.00 C ATOM 82 C ARG A 5 -6.786 -2.197 -2.539 1.00 0.00 C ATOM 83 O ARG A 5 -7.677 -3.011 -2.302 1.00 0.00 O ATOM 84 CB ARG A 5 -4.580 -3.293 -2.928 1.00 0.00 C ATOM 85 CG ARG A 5 -3.470 -3.601 -3.935 1.00 0.00 C ATOM 86 CD ARG A 5 -2.397 -4.497 -3.312 1.00 0.00 C ATOM 87 NE ARG A 5 -2.061 -5.602 -4.237 1.00 0.00 N ATOM 88 CZ ARG A 5 -1.465 -6.742 -3.861 1.00 0.00 C ATOM 89 NH1 ARG A 5 -1.137 -6.934 -2.576 1.00 0.00 N ATOM 90 NH2 ARG A 5 -1.198 -7.690 -4.769 1.00 0.00 N ATOM 0 H ARG A 5 -4.203 -1.163 -4.149 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.141 -3.103 -4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.171 -2.724 -2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.972 -4.224 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.895 -4.091 -4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.017 -2.671 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.504 -3.911 -3.093 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.754 -4.901 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.298 -5.489 -5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.341 -6.213 -1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.683 -7.802 -2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.448 -7.544 -5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.744 -8.557 -4.482 1.00 0.00 H new ATOM 104 N ILE A 6 -6.666 -1.021 -1.940 1.00 0.00 N ATOM 105 CA ILE A 6 -7.615 -0.598 -0.924 1.00 0.00 C ATOM 106 C ILE A 6 -8.992 -0.412 -1.565 1.00 0.00 C ATOM 107 O ILE A 6 -9.983 -0.963 -1.087 1.00 0.00 O ATOM 108 CB ILE A 6 -7.103 0.647 -0.197 1.00 0.00 C ATOM 109 CG1 ILE A 6 -5.710 0.405 0.388 1.00 0.00 C ATOM 110 CG2 ILE A 6 -8.100 1.109 0.868 1.00 0.00 C ATOM 111 CD1 ILE A 6 -5.397 1.416 1.494 1.00 0.00 C ATOM 0 H ILE A 6 -5.926 -0.348 -2.139 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.720 -1.366 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.012 1.454 -0.924 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.650 -0.607 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.962 0.481 -0.401 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.712 1.995 1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.053 1.348 0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.247 0.314 1.599 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.401 1.222 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.434 2.426 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.133 1.321 2.293 1.00 0.00 H new ATOM 123 N ILE A 7 -9.011 0.365 -2.637 1.00 0.00 N ATOM 124 CA ILE A 7 -10.250 0.630 -3.348 1.00 0.00 C ATOM 125 C ILE A 7 -11.034 -0.675 -3.502 1.00 0.00 C ATOM 126 O ILE A 7 -12.259 -0.683 -3.399 1.00 0.00 O ATOM 127 CB ILE A 7 -9.966 1.337 -4.675 1.00 0.00 C ATOM 128 CG1 ILE A 7 -10.976 2.458 -4.927 1.00 0.00 C ATOM 129 CG2 ILE A 7 -9.921 0.336 -5.831 1.00 0.00 C ATOM 130 CD1 ILE A 7 -12.399 1.995 -4.607 1.00 0.00 C ATOM 0 H ILE A 7 -8.188 0.820 -3.031 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.878 1.314 -2.777 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.981 1.800 -4.611 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.725 3.324 -4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.919 2.777 -5.968 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.718 0.865 -6.762 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.133 -0.395 -5.649 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.880 -0.176 -5.906 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.098 2.810 -4.794 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.656 1.145 -5.239 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.459 1.700 -3.559 1.00 0.00 H new ATOM 142 N ARG A 8 -10.294 -1.746 -3.747 1.00 0.00 N ATOM 143 CA ARG A 8 -10.905 -3.054 -3.916 1.00 0.00 C ATOM 144 C ARG A 8 -10.931 -3.804 -2.583 1.00 0.00 C ATOM 145 O ARG A 8 -11.620 -4.814 -2.448 1.00 0.00 O ATOM 146 CB ARG A 8 -10.143 -3.888 -4.948 1.00 0.00 C ATOM 147 CG ARG A 8 -9.265 -4.938 -4.264 1.00 0.00 C ATOM 148 CD ARG A 8 -10.067 -6.201 -3.945 1.00 0.00 C ATOM 149 NE ARG A 8 -9.521 -7.351 -4.699 1.00 0.00 N ATOM 150 CZ ARG A 8 -10.198 -8.483 -4.939 1.00 0.00 C ATOM 151 NH1 ARG A 8 -11.451 -8.622 -4.485 1.00 0.00 N ATOM 152 NH2 ARG A 8 -9.622 -9.474 -5.632 1.00 0.00 N ATOM 0 H ARG A 8 -9.278 -1.735 -3.833 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.924 -2.901 -4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.849 -4.379 -5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.523 -3.235 -5.563 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.424 -5.191 -4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.848 -4.526 -3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.028 -6.406 -2.875 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.115 -6.051 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.569 -7.278 -5.059 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.889 -7.867 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.967 -9.483 -4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.668 -9.367 -5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.137 -10.335 -5.814 1.00 0.00 H new ATOM 166 N LYS A 9 -10.171 -3.282 -1.632 1.00 0.00 N ATOM 167 CA LYS A 9 -10.099 -3.889 -0.314 1.00 0.00 C ATOM 168 C LYS A 9 -11.437 -3.703 0.404 1.00 0.00 C ATOM 169 O LYS A 9 -11.811 -4.515 1.248 1.00 0.00 O ATOM 170 CB LYS A 9 -8.902 -3.339 0.465 1.00 0.00 C ATOM 171 CG LYS A 9 -8.584 -4.218 1.676 1.00 0.00 C ATOM 172 CD LYS A 9 -8.371 -3.368 2.930 1.00 0.00 C ATOM 173 CE LYS A 9 -6.881 -3.196 3.229 1.00 0.00 C ATOM 174 NZ LYS A 9 -6.285 -2.184 2.329 1.00 0.00 N ATOM 0 H LYS A 9 -9.599 -2.445 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.929 -4.962 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.032 -3.286 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.115 -2.322 0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.400 -4.921 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.690 -4.808 1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.833 -2.390 2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.864 -3.838 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.745 -2.893 4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.367 -4.149 3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.285 -2.043 2.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.353 -2.512 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.798 -1.285 2.430 1.00 0.00 H new ATOM 188 N ILE A 10 -12.121 -2.628 0.041 1.00 0.00 N ATOM 189 CA ILE A 10 -13.410 -2.324 0.640 1.00 0.00 C ATOM 190 C ILE A 10 -14.386 -3.466 0.346 1.00 0.00 C ATOM 191 O ILE A 10 -14.903 -4.097 1.266 1.00 0.00 O ATOM 192 CB ILE A 10 -13.908 -0.954 0.174 1.00 0.00 C ATOM 193 CG1 ILE A 10 -13.700 -0.778 -1.331 1.00 0.00 C ATOM 194 CG2 ILE A 10 -13.253 0.170 0.979 1.00 0.00 C ATOM 195 CD1 ILE A 10 -15.037 -0.602 -2.053 1.00 0.00 C ATOM 0 H ILE A 10 -11.807 -1.957 -0.660 1.00 0.00 H new ATOM 0 HA ILE A 10 -13.319 -2.252 1.724 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.981 -0.899 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.066 0.090 -1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.177 -1.646 -1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.624 1.133 0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.496 0.051 2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.172 0.128 0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -14.860 -0.479 -3.121 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -15.659 -1.482 -1.887 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -15.546 0.280 -1.666 1.00 0.00 H new ATOM 207 N ILE A 11 -14.607 -3.695 -0.940 1.00 0.00 N ATOM 208 CA ILE A 11 -15.511 -4.750 -1.367 1.00 0.00 C ATOM 209 C ILE A 11 -15.003 -6.095 -0.844 1.00 0.00 C ATOM 210 O ILE A 11 -15.723 -7.091 -0.880 1.00 0.00 O ATOM 211 CB ILE A 11 -15.700 -4.712 -2.885 1.00 0.00 C ATOM 212 CG1 ILE A 11 -17.125 -5.115 -3.271 1.00 0.00 C ATOM 213 CG2 ILE A 11 -14.650 -5.573 -3.590 1.00 0.00 C ATOM 214 CD1 ILE A 11 -17.807 -4.010 -4.080 1.00 0.00 C ATOM 0 H ILE A 11 -14.176 -3.169 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 11 -16.503 -4.597 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 11 -15.554 -3.686 -3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -17.101 -6.036 -3.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -17.704 -5.322 -2.371 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -14.807 -5.528 -4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -13.654 -5.199 -3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -14.740 -6.606 -3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -18.818 -4.322 -4.342 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -17.851 -3.098 -3.485 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -17.238 -3.822 -4.991 1.00 0.00 H new ATOM 226 N HIS A 12 -13.766 -6.079 -0.369 1.00 0.00 N ATOM 227 CA HIS A 12 -13.153 -7.285 0.161 1.00 0.00 C ATOM 228 C HIS A 12 -13.401 -7.368 1.668 1.00 0.00 C ATOM 229 O HIS A 12 -13.995 -8.330 2.151 1.00 0.00 O ATOM 230 CB HIS A 12 -11.667 -7.343 -0.200 1.00 0.00 C ATOM 231 CG HIS A 12 -10.965 -8.589 0.285 1.00 0.00 C ATOM 232 ND1 HIS A 12 -10.904 -9.152 1.526 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 -10.218 -9.401 -0.550 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 -10.162 -10.249 1.453 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 -9.735 -10.406 0.167 1.00 0.00 N flip ATOM 0 H HIS A 12 -13.172 -5.250 -0.340 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.613 -8.161 -0.296 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -11.564 -7.279 -1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.167 -6.470 0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.056 -9.243 -1.606 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.933 -10.909 2.276 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.147 -11.163 -0.182 1.00 0.00 H new ATOM 244 N ILE A 13 -12.934 -6.345 2.369 1.00 0.00 N ATOM 245 CA ILE A 13 -13.098 -6.289 3.812 1.00 0.00 C ATOM 246 C ILE A 13 -14.582 -6.427 4.158 1.00 0.00 C ATOM 247 O ILE A 13 -14.943 -7.161 5.076 1.00 0.00 O ATOM 248 CB ILE A 13 -12.450 -5.023 4.376 1.00 0.00 C ATOM 249 CG1 ILE A 13 -10.935 -5.042 4.164 1.00 0.00 C ATOM 250 CG2 ILE A 13 -12.820 -4.827 5.847 1.00 0.00 C ATOM 251 CD1 ILE A 13 -10.421 -6.474 4.007 1.00 0.00 C ATOM 0 H ILE A 13 -12.442 -5.548 1.964 1.00 0.00 H new ATOM 0 HA ILE A 13 -12.581 -7.123 4.287 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.841 -4.166 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -10.681 -4.461 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.440 -4.565 5.010 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -12.347 -3.920 6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -13.902 -4.737 5.941 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.475 -5.684 6.426 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.341 -6.459 3.858 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.655 -7.045 4.905 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.900 -6.940 3.146 1.00 0.00 H new ATOM 263 N ILE A 14 -15.402 -5.709 3.403 1.00 0.00 N ATOM 264 CA ILE A 14 -16.838 -5.742 3.619 1.00 0.00 C ATOM 265 C ILE A 14 -17.350 -7.167 3.399 1.00 0.00 C ATOM 266 O ILE A 14 -18.170 -7.662 4.171 1.00 0.00 O ATOM 267 CB ILE A 14 -17.535 -4.697 2.745 1.00 0.00 C ATOM 268 CG1 ILE A 14 -17.038 -3.288 3.074 1.00 0.00 C ATOM 269 CG2 ILE A 14 -19.056 -4.811 2.862 1.00 0.00 C ATOM 270 CD1 ILE A 14 -17.275 -2.335 1.901 1.00 0.00 C ATOM 0 H ILE A 14 -15.099 -5.102 2.642 1.00 0.00 H new ATOM 0 HA ILE A 14 -17.075 -5.473 4.648 1.00 0.00 H new ATOM 0 HB ILE A 14 -17.277 -4.894 1.705 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -17.552 -2.915 3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -15.975 -3.320 3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -19.527 -4.057 2.231 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -19.372 -5.803 2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -19.354 -4.654 3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -16.913 -1.340 2.161 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -16.740 -2.698 1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -18.342 -2.287 1.681 1.00 0.00 H new ATOM 282 N LYS A 15 -16.845 -7.787 2.343 1.00 0.00 N ATOM 283 CA LYS A 15 -17.241 -9.146 2.012 1.00 0.00 C ATOM 284 C LYS A 15 -16.556 -10.120 2.973 1.00 0.00 C ATOM 285 O LYS A 15 -17.214 -10.961 3.583 1.00 0.00 O ATOM 286 CB LYS A 15 -16.964 -9.440 0.536 1.00 0.00 C ATOM 287 CG LYS A 15 -18.269 -9.535 -0.257 1.00 0.00 C ATOM 288 CD LYS A 15 -18.379 -10.884 -0.971 1.00 0.00 C ATOM 289 CE LYS A 15 -17.834 -10.797 -2.398 1.00 0.00 C ATOM 290 NZ LYS A 15 -17.182 -12.068 -2.783 1.00 0.00 N ATOM 0 H LYS A 15 -16.165 -7.374 1.705 1.00 0.00 H new ATOM 0 HA LYS A 15 -18.316 -9.273 2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -16.335 -8.654 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -16.410 -10.374 0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -19.117 -9.405 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -18.314 -8.728 -0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.827 -11.641 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -19.421 -11.203 -0.995 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.646 -10.574 -3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.118 -9.978 -2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.818 -11.991 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.395 -12.265 -2.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.874 -12.842 -2.733 1.00 0.00 H new ATOM 304 N LYS A 16 -15.243 -9.974 3.076 1.00 0.00 N ATOM 305 CA LYS A 16 -14.462 -10.831 3.952 1.00 0.00 C ATOM 306 C LYS A 16 -14.853 -10.559 5.406 1.00 0.00 C ATOM 307 O LYS A 16 -15.101 -11.490 6.170 1.00 0.00 O ATOM 308 CB LYS A 16 -12.967 -10.659 3.675 1.00 0.00 C ATOM 309 CG LYS A 16 -12.211 -11.969 3.911 1.00 0.00 C ATOM 310 CD LYS A 16 -12.782 -12.722 5.115 1.00 0.00 C ATOM 311 CE LYS A 16 -11.811 -13.801 5.598 1.00 0.00 C ATOM 312 NZ LYS A 16 -12.553 -14.956 6.151 1.00 0.00 N ATOM 0 H LYS A 16 -14.701 -9.276 2.568 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.681 -11.880 3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.820 -10.330 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.561 -9.880 4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.276 -12.596 3.022 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.154 -11.759 4.077 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.984 -12.021 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.734 -13.179 4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.181 -14.128 4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.149 -13.388 6.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.879 -15.679 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.136 -14.642 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.167 -15.359 5.414 1.00 0.00 H new ATOM 326 N TYR A 17 -14.895 -9.279 5.744 1.00 0.00 N ATOM 327 CA TYR A 17 -15.252 -8.872 7.093 1.00 0.00 C ATOM 328 C TYR A 17 -16.718 -8.441 7.166 1.00 0.00 C ATOM 329 O TYR A 17 -17.547 -9.144 7.741 1.00 0.00 O ATOM 330 CB TYR A 17 -14.362 -7.671 7.421 1.00 0.00 C ATOM 331 CG TYR A 17 -13.483 -7.867 8.657 1.00 0.00 C ATOM 332 CD1 TYR A 17 -14.062 -7.983 9.904 1.00 0.00 C ATOM 333 CD2 TYR A 17 -12.110 -7.928 8.525 1.00 0.00 C ATOM 334 CE1 TYR A 17 -13.234 -8.168 11.068 1.00 0.00 C ATOM 335 CE2 TYR A 17 -11.282 -8.112 9.688 1.00 0.00 C ATOM 336 CZ TYR A 17 -11.885 -8.223 10.903 1.00 0.00 C ATOM 337 OH TYR A 17 -11.103 -8.397 12.002 1.00 0.00 O ATOM 0 H TYR A 17 -14.688 -8.510 5.107 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.114 -9.697 7.792 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -13.723 -7.460 6.563 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -14.993 -6.795 7.572 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -15.136 -7.935 10.007 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.657 -7.838 7.549 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.674 -8.261 12.050 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.207 -8.161 9.598 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.161 -8.418 11.733 1.00 0.00 H new ATOM 347 N GLY A 18 -16.992 -7.288 6.575 1.00 0.00 N ATOM 348 CA GLY A 18 -18.344 -6.754 6.566 1.00 0.00 C ATOM 349 C GLY A 18 -19.378 -7.882 6.554 1.00 0.00 C ATOM 350 O GLY A 18 -20.539 -7.661 6.213 1.00 0.00 O ATOM 0 H GLY A 18 -16.301 -6.708 6.099 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -18.496 -6.125 7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -18.483 -6.119 5.691 1.00 0.00 H new TER 354 GLY A 18