USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 hydrogens (1 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 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.299! C(o=0.3!,f=-18!) USER MOD Single : A 6 LYS NZ :NH3+ 148:sc= -0.185 (180deg=-0.936) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.48 (180deg=-1.24) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -144:sc= -0.0932 (180deg=-0.902) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.558 0.214 1.501 1.00 0.00 N ATOM 2 CA PRO A 1 1.726 1.039 1.869 1.00 0.00 C ATOM 3 C PRO A 1 2.940 0.573 1.068 1.00 0.00 C ATOM 4 O PRO A 1 4.008 0.329 1.628 1.00 0.00 O ATOM 5 CB PRO A 1 1.969 0.881 3.375 1.00 0.00 C ATOM 6 CG PRO A 1 0.838 0.027 3.869 1.00 0.00 C ATOM 7 CD PRO A 1 0.224 -0.673 2.646 1.00 0.00 C ATOM 0 H2 PRO A 1 0.765 -0.342 0.671 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.238 0.809 1.271 1.00 0.00 H new ATOM 0 HA PRO A 1 1.549 2.090 1.642 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.932 0.410 3.571 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.979 1.849 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.197 -0.706 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.091 0.636 4.378 1.00 0.00 H new ATOM 0 HD2 PRO A 1 0.641 -1.671 2.509 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.854 -0.790 2.756 1.00 0.00 H new ATOM 17 N MET A 2 2.769 0.447 -0.248 1.00 0.00 N ATOM 18 CA MET A 2 3.858 0.000 -1.112 1.00 0.00 C ATOM 19 C MET A 2 5.105 0.844 -0.891 1.00 0.00 C ATOM 20 O MET A 2 6.223 0.380 -1.116 1.00 0.00 O ATOM 21 CB MET A 2 3.439 0.081 -2.583 1.00 0.00 C ATOM 22 CG MET A 2 3.571 -1.296 -3.235 1.00 0.00 C ATOM 23 SD MET A 2 3.243 -1.149 -5.009 1.00 0.00 S ATOM 24 CE MET A 2 4.182 -2.600 -5.546 1.00 0.00 C ATOM 0 H MET A 2 1.895 0.646 -0.734 1.00 0.00 H new ATOM 0 HA MET A 2 4.085 -1.036 -0.859 1.00 0.00 H new ATOM 0 HB2 MET A 2 2.410 0.432 -2.659 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.062 0.804 -3.109 1.00 0.00 H new ATOM 0 HG2 MET A 2 4.572 -1.695 -3.070 1.00 0.00 H new ATOM 0 HG3 MET A 2 2.870 -1.996 -2.780 1.00 0.00 H new ATOM 0 HE1 MET A 2 4.112 -2.698 -6.629 1.00 0.00 H new ATOM 0 HE2 MET A 2 5.227 -2.484 -5.259 1.00 0.00 H new ATOM 0 HE3 MET A 2 3.773 -3.493 -5.074 1.00 0.00 H new ATOM 34 N ALA A 3 4.915 2.078 -0.445 1.00 0.00 N ATOM 35 CA ALA A 3 6.048 2.956 -0.197 1.00 0.00 C ATOM 36 C ALA A 3 7.017 2.276 0.758 1.00 0.00 C ATOM 37 O ALA A 3 8.230 2.463 0.666 1.00 0.00 O ATOM 38 CB ALA A 3 5.572 4.278 0.407 1.00 0.00 C ATOM 0 H ALA A 3 4.002 2.488 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 3 6.550 3.163 -1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.430 4.925 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.887 4.768 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.059 4.084 1.349 1.00 0.00 H new ATOM 44 N ARG A 4 6.477 1.467 1.664 1.00 0.00 N ATOM 45 CA ARG A 4 7.312 0.751 2.618 1.00 0.00 C ATOM 46 C ARG A 4 8.412 0.010 1.862 1.00 0.00 C ATOM 47 O ARG A 4 9.583 0.050 2.248 1.00 0.00 O ATOM 48 CB ARG A 4 6.445 -0.237 3.416 1.00 0.00 C ATOM 49 CG ARG A 4 7.308 -1.333 4.059 1.00 0.00 C ATOM 50 CD ARG A 4 6.613 -2.690 3.880 1.00 0.00 C ATOM 51 NE ARG A 4 6.014 -2.791 2.546 1.00 0.00 N ATOM 52 CZ ARG A 4 4.869 -3.445 2.339 1.00 0.00 C ATOM 53 NH1 ARG A 4 4.359 -3.478 1.136 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 4.274 -4.069 3.322 1.00 0.00 N ATOM 0 H ARG A 4 5.476 1.293 1.757 1.00 0.00 H new ATOM 0 HA ARG A 4 7.772 1.452 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.896 0.299 4.190 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.705 -0.692 2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.296 -1.353 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.455 -1.123 5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.334 -3.495 4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.842 -2.813 4.641 1.00 0.00 H new ATOM 0 HE ARG A 4 6.484 -2.350 1.756 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.836 -3.007 0.367 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.484 -3.975 0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.685 -4.058 4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.399 -4.566 3.155 1.00 0.00 H new ATOM 68 N ASN A 5 8.020 -0.645 0.771 1.00 0.00 N ATOM 69 CA ASN A 5 8.969 -1.379 -0.059 1.00 0.00 C ATOM 70 C ASN A 5 10.049 -0.424 -0.539 1.00 0.00 C ATOM 71 O ASN A 5 11.240 -0.740 -0.514 1.00 0.00 O ATOM 72 CB ASN A 5 8.247 -1.997 -1.265 1.00 0.00 C ATOM 73 CG ASN A 5 7.107 -2.897 -0.796 1.00 0.00 C ATOM 74 OD1 ASN A 5 6.196 -2.438 -0.098 1.00 0.00 O ATOM 75 ND2 ASN A 5 7.094 -4.153 -1.139 1.00 0.00 N ATOM 0 H ASN A 5 7.055 -0.682 0.443 1.00 0.00 H new ATOM 0 HA ASN A 5 9.420 -2.181 0.526 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.856 -1.208 -1.907 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.952 -2.574 -1.863 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.332 -4.758 -0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.846 -4.532 -1.715 1.00 0.00 H new ATOM 82 N LYS A 6 9.626 0.757 -0.958 1.00 0.00 N ATOM 83 CA LYS A 6 10.568 1.762 -1.416 1.00 0.00 C ATOM 84 C LYS A 6 11.407 2.263 -0.245 1.00 0.00 C ATOM 85 O LYS A 6 12.611 2.486 -0.387 1.00 0.00 O ATOM 86 CB LYS A 6 9.827 2.941 -2.054 1.00 0.00 C ATOM 87 CG LYS A 6 10.182 3.037 -3.544 1.00 0.00 C ATOM 88 CD LYS A 6 11.700 3.202 -3.710 1.00 0.00 C ATOM 89 CE LYS A 6 12.003 3.938 -5.017 1.00 0.00 C ATOM 90 NZ LYS A 6 11.472 5.325 -4.946 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.647 1.041 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 6 11.220 1.308 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.751 2.813 -1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.095 3.868 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.846 2.141 -4.065 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.664 3.882 -3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.109 3.758 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.183 2.225 -3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.078 3.959 -5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.553 3.408 -5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.082 5.959 -5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.507 5.347 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.456 5.640 -3.955 1.00 0.00 H new ATOM 104 N ILE A 7 10.766 2.453 0.910 1.00 0.00 N ATOM 105 CA ILE A 7 11.479 2.948 2.081 1.00 0.00 C ATOM 106 C ILE A 7 12.611 2.002 2.464 1.00 0.00 C ATOM 107 O ILE A 7 13.747 2.440 2.672 1.00 0.00 O ATOM 108 CB ILE A 7 10.508 3.099 3.264 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.497 4.213 2.955 1.00 0.00 C ATOM 110 CG2 ILE A 7 11.281 3.452 4.543 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.165 5.589 3.091 1.00 0.00 C ATOM 0 H ILE A 7 9.772 2.274 1.056 1.00 0.00 H new ATOM 0 HA ILE A 7 11.905 3.921 1.836 1.00 0.00 H new ATOM 0 HB ILE A 7 9.984 2.156 3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.106 4.089 1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.649 4.144 3.636 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.582 3.556 5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.995 2.660 4.767 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.815 4.391 4.398 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.438 6.370 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.534 5.715 4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.998 5.660 2.392 1.00 0.00 H new ATOM 123 N LEU A 8 12.320 0.707 2.538 1.00 0.00 N ATOM 124 CA LEU A 8 13.359 -0.257 2.884 1.00 0.00 C ATOM 125 C LEU A 8 14.354 -0.377 1.735 1.00 0.00 C ATOM 126 O LEU A 8 15.565 -0.462 1.953 1.00 0.00 O ATOM 127 CB LEU A 8 12.765 -1.635 3.238 1.00 0.00 C ATOM 128 CG LEU A 8 11.895 -2.181 2.097 1.00 0.00 C ATOM 129 CD1 LEU A 8 12.767 -2.989 1.131 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.816 -3.098 2.680 1.00 0.00 C ATOM 0 H LEU A 8 11.397 0.308 2.368 1.00 0.00 H new ATOM 0 HA LEU A 8 13.878 0.106 3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.572 -2.337 3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.167 -1.553 4.146 1.00 0.00 H new ATOM 0 HG LEU A 8 11.430 -1.351 1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.149 -3.377 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 8 13.545 -2.346 0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.228 -3.820 1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.195 -3.488 1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.289 -3.926 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 8 10.195 -2.533 3.375 1.00 0.00 H new ATOM 142 N GLY A 9 13.836 -0.367 0.513 1.00 0.00 N ATOM 143 CA GLY A 9 14.686 -0.467 -0.668 1.00 0.00 C ATOM 144 C GLY A 9 15.745 0.627 -0.671 1.00 0.00 C ATOM 145 O GLY A 9 16.899 0.388 -1.033 1.00 0.00 O ATOM 0 H GLY A 9 12.839 -0.291 0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.168 -1.445 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.076 -0.390 -1.568 1.00 0.00 H new ATOM 149 N LYS A 10 15.341 1.826 -0.261 1.00 0.00 N ATOM 150 CA LYS A 10 16.259 2.963 -0.213 1.00 0.00 C ATOM 151 C LYS A 10 17.325 2.737 0.850 1.00 0.00 C ATOM 152 O LYS A 10 18.497 3.077 0.657 1.00 0.00 O ATOM 153 CB LYS A 10 15.484 4.253 0.100 1.00 0.00 C ATOM 154 CG LYS A 10 16.019 5.406 -0.760 1.00 0.00 C ATOM 155 CD LYS A 10 16.704 6.458 0.126 1.00 0.00 C ATOM 156 CE LYS A 10 15.753 7.640 0.362 1.00 0.00 C ATOM 157 NZ LYS A 10 14.376 7.134 0.627 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.390 2.036 0.041 1.00 0.00 H new ATOM 0 HA LYS A 10 16.742 3.060 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.422 4.105 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.583 4.500 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.727 5.023 -1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.201 5.865 -1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.989 6.013 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.620 6.806 -0.350 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.100 8.235 1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.748 8.295 -0.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.807 7.888 1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.935 6.841 -0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.424 6.320 1.272 1.00 0.00 H new ATOM 171 N ILE A 11 16.910 2.168 1.971 1.00 0.00 N ATOM 172 CA ILE A 11 17.828 1.898 3.072 1.00 0.00 C ATOM 173 C ILE A 11 18.962 0.982 2.614 1.00 0.00 C ATOM 174 O ILE A 11 20.112 1.154 3.022 1.00 0.00 O ATOM 175 CB ILE A 11 17.064 1.253 4.242 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.130 2.293 4.871 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.045 0.745 5.306 1.00 0.00 C ATOM 178 CD1 ILE A 11 16.951 3.398 5.552 1.00 0.00 C ATOM 0 H ILE A 11 15.946 1.884 2.144 1.00 0.00 H new ATOM 0 HA ILE A 11 18.262 2.841 3.405 1.00 0.00 H new ATOM 0 HB ILE A 11 16.485 0.410 3.864 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.488 2.727 4.105 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.477 1.813 5.600 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.489 0.292 6.127 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.709 0.002 4.864 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.635 1.579 5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.277 4.131 5.995 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.574 2.960 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.585 3.888 4.813 1.00 0.00 H new ATOM 190 N LEU A 12 18.640 0.010 1.772 1.00 0.00 N ATOM 191 CA LEU A 12 19.653 -0.920 1.287 1.00 0.00 C ATOM 192 C LEU A 12 20.775 -0.182 0.575 1.00 0.00 C ATOM 193 O LEU A 12 21.950 -0.518 0.721 1.00 0.00 O ATOM 194 CB LEU A 12 19.033 -1.935 0.327 1.00 0.00 C ATOM 195 CG LEU A 12 17.878 -2.674 1.019 1.00 0.00 C ATOM 196 CD1 LEU A 12 17.218 -3.633 0.028 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.417 -3.478 2.205 1.00 0.00 C ATOM 0 H LEU A 12 17.699 -0.155 1.414 1.00 0.00 H new ATOM 0 HA LEU A 12 20.063 -1.440 2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.668 -1.428 -0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.789 -2.649 0.001 1.00 0.00 H new ATOM 0 HG LEU A 12 17.148 -1.945 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.398 -4.157 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.831 -3.069 -0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.953 -4.357 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.595 -4.001 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.149 -4.204 1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.892 -2.803 2.917 1.00 0.00 H new ATOM 209 N ARG A 13 20.400 0.820 -0.196 1.00 0.00 N ATOM 210 CA ARG A 13 21.373 1.605 -0.939 1.00 0.00 C ATOM 211 C ARG A 13 22.387 2.221 0.009 1.00 0.00 C ATOM 212 O ARG A 13 23.565 2.334 -0.325 1.00 0.00 O ATOM 213 CB ARG A 13 20.653 2.701 -1.734 1.00 0.00 C ATOM 214 CG ARG A 13 19.305 2.165 -2.231 1.00 0.00 C ATOM 215 CD ARG A 13 19.502 0.874 -3.042 1.00 0.00 C ATOM 216 NE ARG A 13 20.847 0.802 -3.611 1.00 0.00 N ATOM 217 CZ ARG A 13 21.255 -0.279 -4.277 1.00 0.00 C ATOM 218 NH1 ARG A 13 22.465 -0.326 -4.760 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 20.441 -1.288 -4.438 1.00 0.00 N ATOM 0 H ARG A 13 19.431 1.111 -0.326 1.00 0.00 H new ATOM 0 HA ARG A 13 21.903 0.952 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.499 3.579 -1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.266 3.016 -2.579 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.649 1.971 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.814 2.917 -2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.330 0.010 -2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.764 0.829 -3.843 1.00 0.00 H new ATOM 0 HE ARG A 13 21.483 1.591 -3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.098 0.463 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.779 -1.152 -5.270 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.497 -1.248 -4.055 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.750 -2.116 -4.947 1.00 0.00 H new ATOM 233 N LYS A 14 21.936 2.597 1.202 1.00 0.00 N ATOM 234 CA LYS A 14 22.841 3.183 2.183 1.00 0.00 C ATOM 235 C LYS A 14 23.947 2.190 2.479 1.00 0.00 C ATOM 236 O LYS A 14 25.126 2.540 2.524 1.00 0.00 O ATOM 237 CB LYS A 14 22.097 3.519 3.484 1.00 0.00 C ATOM 238 CG LYS A 14 20.760 4.207 3.170 1.00 0.00 C ATOM 239 CD LYS A 14 21.010 5.558 2.479 1.00 0.00 C ATOM 240 CE LYS A 14 20.479 5.511 1.042 1.00 0.00 C ATOM 241 NZ LYS A 14 20.695 6.830 0.387 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.967 2.509 1.509 1.00 0.00 H new ATOM 0 HA LYS A 14 23.254 4.106 1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.920 2.608 4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.712 4.170 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.155 3.567 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.196 4.359 4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.517 6.357 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.076 5.783 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.988 4.727 0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.417 5.264 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.334 6.797 -0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 20.190 7.568 0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 21.712 7.048 0.373 1.00 0.00 H new ATOM 255 N ILE A 15 23.549 0.941 2.656 1.00 0.00 N ATOM 256 CA ILE A 15 24.502 -0.125 2.924 1.00 0.00 C ATOM 257 C ILE A 15 25.272 -0.448 1.646 1.00 0.00 C ATOM 258 O ILE A 15 26.498 -0.525 1.652 1.00 0.00 O ATOM 259 CB ILE A 15 23.765 -1.376 3.429 1.00 0.00 C ATOM 260 CG1 ILE A 15 22.777 -0.984 4.535 1.00 0.00 C ATOM 261 CG2 ILE A 15 24.768 -2.392 3.982 1.00 0.00 C ATOM 262 CD1 ILE A 15 23.537 -0.389 5.723 1.00 0.00 C ATOM 0 H ILE A 15 22.575 0.640 2.619 1.00 0.00 H new ATOM 0 HA ILE A 15 25.202 0.200 3.694 1.00 0.00 H new ATOM 0 HB ILE A 15 23.223 -1.824 2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 15 22.057 -0.260 4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 15 22.210 -1.858 4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.235 -3.274 4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 15 25.464 -2.681 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.320 -1.945 4.809 1.00 0.00 H new ATOM 0 HD11 ILE A 15 22.830 -0.112 6.505 1.00 0.00 H new ATOM 0 HD12 ILE A 15 24.239 -1.127 6.112 1.00 0.00 H new ATOM 0 HD13 ILE A 15 24.084 0.496 5.399 1.00 0.00 H new ATOM 274 N ALA A 16 24.542 -0.626 0.553 1.00 0.00 N ATOM 275 CA ALA A 16 25.161 -0.939 -0.735 1.00 0.00 C ATOM 276 C ALA A 16 26.164 0.136 -1.129 1.00 0.00 C ATOM 277 O ALA A 16 27.253 -0.170 -1.614 1.00 0.00 O ATOM 278 CB ALA A 16 24.086 -1.051 -1.817 1.00 0.00 C ATOM 0 H ALA A 16 23.524 -0.560 0.529 1.00 0.00 H new ATOM 0 HA ALA A 16 25.685 -1.890 -0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.555 -1.284 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.386 -1.844 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.550 -0.105 -1.897 1.00 0.00 H new ATOM 284 N ALA A 17 25.787 1.391 -0.923 1.00 0.00 N ATOM 285 CA ALA A 17 26.669 2.500 -1.264 1.00 0.00 C ATOM 286 C ALA A 17 27.908 2.469 -0.377 1.00 0.00 C ATOM 287 O ALA A 17 29.020 2.726 -0.842 1.00 0.00 O ATOM 288 CB ALA A 17 25.939 3.834 -1.079 1.00 0.00 C ATOM 0 H ALA A 17 24.888 1.665 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 17 26.968 2.400 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.609 4.654 -1.337 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.064 3.863 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.624 3.936 -0.040 1.00 0.00 H new ATOM 294 N PHE A 18 27.702 2.156 0.898 1.00 0.00 N ATOM 295 CA PHE A 18 28.804 2.092 1.857 1.00 0.00 C ATOM 296 C PHE A 18 29.629 0.826 1.637 1.00 0.00 C ATOM 297 O PHE A 18 30.860 0.876 1.570 1.00 0.00 O ATOM 298 CB PHE A 18 28.238 2.143 3.287 1.00 0.00 C ATOM 299 CG PHE A 18 29.002 1.218 4.208 1.00 0.00 C ATOM 300 CD1 PHE A 18 28.344 0.142 4.812 1.00 0.00 C ATOM 301 CD2 PHE A 18 30.359 1.445 4.472 1.00 0.00 C ATOM 302 CE1 PHE A 18 29.042 -0.713 5.672 1.00 0.00 C ATOM 303 CE2 PHE A 18 31.057 0.590 5.330 1.00 0.00 C ATOM 304 CZ PHE A 18 30.398 -0.487 5.932 1.00 0.00 C ATOM 0 H PHE A 18 26.786 1.943 1.292 1.00 0.00 H new ATOM 0 HA PHE A 18 29.464 2.947 1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.291 3.164 3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 18 27.185 1.861 3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.296 -0.029 4.614 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.866 2.281 4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 18 28.535 -1.547 6.135 1.00 0.00 H new ATOM 0 HE2 PHE A 18 32.105 0.761 5.528 1.00 0.00 H new ATOM 0 HZ PHE A 18 30.936 -1.145 6.598 1.00 0.00 H new ATOM 314 N LYS A 19 28.947 -0.310 1.516 1.00 0.00 N ATOM 315 CA LYS A 19 29.633 -1.579 1.296 1.00 0.00 C ATOM 316 C LYS A 19 30.121 -1.677 -0.149 1.00 0.00 C ATOM 317 O LYS A 19 30.721 -2.681 -0.539 1.00 0.00 O ATOM 318 CB LYS A 19 28.691 -2.746 1.601 1.00 0.00 C ATOM 319 CG LYS A 19 28.428 -2.816 3.114 1.00 0.00 C ATOM 320 CD LYS A 19 27.746 -4.142 3.458 1.00 0.00 C ATOM 321 CE LYS A 19 28.639 -4.949 4.414 1.00 0.00 C ATOM 322 NZ LYS A 19 29.995 -5.125 3.806 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.930 -0.378 1.566 1.00 0.00 H new ATOM 0 HA LYS A 19 30.493 -1.627 1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.751 -2.618 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.131 -3.681 1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 19 29.367 -2.726 3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.798 -1.981 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.777 -3.955 3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.560 -4.713 2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.723 -4.434 5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.190 -5.922 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.367 -6.064 4.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 29.925 -5.043 2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 30.636 -4.391 4.169 1.00 0.00 H new HETATM 336 N NH2 A 20 29.899 -0.692 -0.973 1.00 0.00 N TER 338 NH2 A 20