USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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 -146:sc= -0.412 (180deg=-2.3!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 6 LYS NZ :NH3+ 148:sc= -0.246 (180deg=-1.74!) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.37 (180deg=-1.16) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc=-0.00173 (180deg=-0.149) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.388 -2.239 0.183 1.00 0.00 N ATOM 2 CA PRO A 1 1.930 -0.871 0.199 1.00 0.00 C ATOM 3 C PRO A 1 3.398 -0.917 -0.212 1.00 0.00 C ATOM 4 O PRO A 1 4.280 -1.154 0.620 1.00 0.00 O ATOM 5 CB PRO A 1 1.786 -0.325 1.620 1.00 0.00 C ATOM 6 CG PRO A 1 1.248 -1.467 2.433 1.00 0.00 C ATOM 7 CD PRO A 1 1.357 -2.741 1.577 1.00 0.00 C ATOM 0 H2 PRO A 1 1.966 -2.844 -0.400 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.450 -2.245 -0.218 1.00 0.00 H new ATOM 0 HA PRO A 1 1.394 -0.225 -0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.745 0.016 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.109 0.529 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.814 -1.578 3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.211 -1.282 2.714 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.257 -3.307 1.817 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.509 -3.406 1.742 1.00 0.00 H new ATOM 17 N MET A 2 3.653 -0.710 -1.496 1.00 0.00 N ATOM 18 CA MET A 2 5.015 -0.744 -2.009 1.00 0.00 C ATOM 19 C MET A 2 5.893 0.283 -1.305 1.00 0.00 C ATOM 20 O MET A 2 7.120 0.203 -1.362 1.00 0.00 O ATOM 21 CB MET A 2 5.010 -0.474 -3.516 1.00 0.00 C ATOM 22 CG MET A 2 4.240 -1.586 -4.239 1.00 0.00 C ATOM 23 SD MET A 2 5.354 -2.471 -5.360 1.00 0.00 S ATOM 24 CE MET A 2 5.950 -1.040 -6.290 1.00 0.00 C ATOM 0 H MET A 2 2.939 -0.518 -2.198 1.00 0.00 H new ATOM 0 HA MET A 2 5.426 -1.735 -1.816 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.549 0.492 -3.720 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.033 -0.425 -3.890 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.814 -2.278 -3.513 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.408 -1.160 -4.799 1.00 0.00 H new ATOM 0 HE1 MET A 2 6.131 -1.329 -7.325 1.00 0.00 H new ATOM 0 HE2 MET A 2 5.201 -0.249 -6.259 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.878 -0.679 -5.847 1.00 0.00 H new ATOM 34 N ALA A 3 5.265 1.242 -0.637 1.00 0.00 N ATOM 35 CA ALA A 3 6.012 2.276 0.070 1.00 0.00 C ATOM 36 C ALA A 3 6.992 1.638 1.040 1.00 0.00 C ATOM 37 O ALA A 3 8.153 2.037 1.110 1.00 0.00 O ATOM 38 CB ALA A 3 5.055 3.190 0.841 1.00 0.00 C ATOM 0 H ALA A 3 4.251 1.326 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 3 6.560 2.869 -0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.626 3.957 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.364 3.664 0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.492 2.600 1.565 1.00 0.00 H new ATOM 44 N ARG A 4 6.520 0.643 1.780 1.00 0.00 N ATOM 45 CA ARG A 4 7.371 -0.047 2.744 1.00 0.00 C ATOM 46 C ARG A 4 8.647 -0.535 2.066 1.00 0.00 C ATOM 47 O ARG A 4 9.741 -0.433 2.623 1.00 0.00 O ATOM 48 CB ARG A 4 6.624 -1.235 3.351 1.00 0.00 C ATOM 49 CG ARG A 4 5.278 -0.769 3.921 1.00 0.00 C ATOM 50 CD ARG A 4 4.840 -1.725 5.034 1.00 0.00 C ATOM 51 NE ARG A 4 5.925 -1.900 6.006 1.00 0.00 N ATOM 52 CZ ARG A 4 6.286 -3.102 6.461 1.00 0.00 C ATOM 53 NH1 ARG A 4 7.263 -3.198 7.327 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 5.662 -4.172 6.050 1.00 0.00 N ATOM 0 H ARG A 4 5.562 0.297 1.733 1.00 0.00 H new ATOM 0 HA ARG A 4 7.634 0.652 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.462 -2.000 2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.225 -1.690 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.367 0.245 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.526 -0.742 3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.954 -1.332 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.564 -2.690 4.608 1.00 0.00 H new ATOM 0 HE ARG A 4 6.420 -1.075 6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.743 -2.358 7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.544 -4.113 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.897 -4.091 5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.939 -5.090 6.399 1.00 0.00 H new ATOM 68 N ASN A 5 8.497 -1.054 0.855 1.00 0.00 N ATOM 69 CA ASN A 5 9.643 -1.538 0.098 1.00 0.00 C ATOM 70 C ASN A 5 10.391 -0.350 -0.495 1.00 0.00 C ATOM 71 O ASN A 5 11.624 -0.327 -0.525 1.00 0.00 O ATOM 72 CB ASN A 5 9.181 -2.472 -1.028 1.00 0.00 C ATOM 73 CG ASN A 5 10.375 -2.922 -1.867 1.00 0.00 C ATOM 74 OD1 ASN A 5 10.667 -2.323 -2.905 1.00 0.00 O ATOM 75 ND2 ASN A 5 11.080 -3.953 -1.490 1.00 0.00 N ATOM 0 H ASN A 5 7.600 -1.150 0.379 1.00 0.00 H new ATOM 0 HA ASN A 5 10.303 -2.094 0.764 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.677 -3.341 -0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.456 -1.959 -1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 5 11.872 -4.263 -2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 5 10.839 -4.449 -0.632 1.00 0.00 H new ATOM 82 N LYS A 6 9.632 0.637 -0.957 1.00 0.00 N ATOM 83 CA LYS A 6 10.219 1.832 -1.553 1.00 0.00 C ATOM 84 C LYS A 6 11.116 2.555 -0.551 1.00 0.00 C ATOM 85 O LYS A 6 12.257 2.894 -0.870 1.00 0.00 O ATOM 86 CB LYS A 6 9.103 2.777 -2.034 1.00 0.00 C ATOM 87 CG LYS A 6 9.399 3.260 -3.458 1.00 0.00 C ATOM 88 CD LYS A 6 10.603 4.213 -3.437 1.00 0.00 C ATOM 89 CE LYS A 6 10.492 5.220 -4.595 1.00 0.00 C ATOM 90 NZ LYS A 6 9.194 5.956 -4.489 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.612 0.634 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 6 10.829 1.529 -2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.143 2.261 -2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.024 3.631 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.607 2.409 -4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.527 3.768 -3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.642 4.743 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.529 3.645 -3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.325 5.922 -4.562 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.551 4.700 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.312 6.922 -4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.468 5.461 -5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.899 5.997 -3.493 1.00 0.00 H new ATOM 104 N ILE A 7 10.609 2.782 0.658 1.00 0.00 N ATOM 105 CA ILE A 7 11.398 3.467 1.676 1.00 0.00 C ATOM 106 C ILE A 7 12.596 2.614 2.068 1.00 0.00 C ATOM 107 O ILE A 7 13.711 3.123 2.223 1.00 0.00 O ATOM 108 CB ILE A 7 10.544 3.781 2.913 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.018 2.478 3.535 1.00 0.00 C ATOM 110 CG2 ILE A 7 9.359 4.670 2.509 1.00 0.00 C ATOM 111 CD1 ILE A 7 8.903 2.795 4.536 1.00 0.00 C ATOM 0 H ILE A 7 9.672 2.507 0.953 1.00 0.00 H new ATOM 0 HA ILE A 7 11.752 4.410 1.259 1.00 0.00 H new ATOM 0 HB ILE A 7 11.159 4.303 3.645 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.641 1.817 2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.829 1.950 4.036 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.754 4.892 3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.732 5.601 2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.749 4.150 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.533 1.868 4.974 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.294 3.439 5.324 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.087 3.304 4.023 1.00 0.00 H new ATOM 123 N LEU A 8 12.365 1.317 2.218 1.00 0.00 N ATOM 124 CA LEU A 8 13.437 0.397 2.577 1.00 0.00 C ATOM 125 C LEU A 8 14.441 0.321 1.432 1.00 0.00 C ATOM 126 O LEU A 8 15.653 0.416 1.648 1.00 0.00 O ATOM 127 CB LEU A 8 12.861 -1.003 2.868 1.00 0.00 C ATOM 128 CG LEU A 8 13.703 -1.744 3.922 1.00 0.00 C ATOM 129 CD1 LEU A 8 14.956 -2.335 3.272 1.00 0.00 C ATOM 130 CD2 LEU A 8 14.120 -0.789 5.043 1.00 0.00 C ATOM 0 H LEU A 8 11.451 0.880 2.098 1.00 0.00 H new ATOM 0 HA LEU A 8 13.937 0.760 3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 8 11.833 -0.910 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.832 -1.586 1.947 1.00 0.00 H new ATOM 0 HG LEU A 8 13.096 -2.546 4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.545 -2.857 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.664 -3.036 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.553 -1.533 2.837 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.715 -1.330 5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.712 0.025 4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.231 -0.381 5.523 1.00 0.00 H new ATOM 142 N GLY A 9 13.930 0.171 0.212 1.00 0.00 N ATOM 143 CA GLY A 9 14.788 0.103 -0.965 1.00 0.00 C ATOM 144 C GLY A 9 15.712 1.306 -1.005 1.00 0.00 C ATOM 145 O GLY A 9 16.866 1.198 -1.408 1.00 0.00 O ATOM 0 H GLY A 9 12.932 0.095 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.374 -0.816 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.178 0.072 -1.868 1.00 0.00 H new ATOM 149 N LYS A 10 15.204 2.448 -0.558 1.00 0.00 N ATOM 150 CA LYS A 10 15.995 3.672 -0.518 1.00 0.00 C ATOM 151 C LYS A 10 17.228 3.477 0.365 1.00 0.00 C ATOM 152 O LYS A 10 18.302 4.014 0.091 1.00 0.00 O ATOM 153 CB LYS A 10 15.149 4.818 0.053 1.00 0.00 C ATOM 154 CG LYS A 10 15.322 6.082 -0.798 1.00 0.00 C ATOM 155 CD LYS A 10 16.667 6.747 -0.478 1.00 0.00 C ATOM 156 CE LYS A 10 16.666 7.284 0.959 1.00 0.00 C ATOM 157 NZ LYS A 10 15.309 7.795 1.315 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.248 2.552 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 10 16.311 3.914 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.099 4.527 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.446 5.021 1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.275 5.827 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.506 6.778 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.476 6.027 -0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.854 7.562 -1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.959 6.494 1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.401 8.083 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.380 8.419 2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.917 8.328 0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.684 6.994 1.537 1.00 0.00 H new ATOM 171 N ILE A 11 17.057 2.726 1.442 1.00 0.00 N ATOM 172 CA ILE A 11 18.147 2.479 2.379 1.00 0.00 C ATOM 173 C ILE A 11 19.166 1.500 1.787 1.00 0.00 C ATOM 174 O ILE A 11 20.338 1.495 2.171 1.00 0.00 O ATOM 175 CB ILE A 11 17.590 1.916 3.697 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.346 2.707 4.126 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.659 2.020 4.790 1.00 0.00 C ATOM 178 CD1 ILE A 11 16.756 4.079 4.675 1.00 0.00 C ATOM 0 H ILE A 11 16.176 2.277 1.691 1.00 0.00 H new ATOM 0 HA ILE A 11 18.651 3.426 2.574 1.00 0.00 H new ATOM 0 HB ILE A 11 17.315 0.872 3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.675 2.833 3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.797 2.152 4.887 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.264 1.621 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.539 1.448 4.494 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.936 3.065 4.930 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.866 4.631 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.409 3.945 5.537 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.285 4.637 3.902 1.00 0.00 H new ATOM 190 N LEU A 12 18.707 0.645 0.881 1.00 0.00 N ATOM 191 CA LEU A 12 19.588 -0.361 0.291 1.00 0.00 C ATOM 192 C LEU A 12 20.810 0.265 -0.371 1.00 0.00 C ATOM 193 O LEU A 12 21.932 -0.177 -0.136 1.00 0.00 O ATOM 194 CB LEU A 12 18.827 -1.214 -0.732 1.00 0.00 C ATOM 195 CG LEU A 12 18.341 -2.519 -0.080 1.00 0.00 C ATOM 196 CD1 LEU A 12 19.520 -3.468 0.141 1.00 0.00 C ATOM 197 CD2 LEU A 12 17.675 -2.221 1.272 1.00 0.00 C ATOM 0 H LEU A 12 17.745 0.625 0.541 1.00 0.00 H new ATOM 0 HA LEU A 12 19.935 -0.996 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.976 -0.655 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.474 -1.441 -1.579 1.00 0.00 H new ATOM 0 HG LEU A 12 17.616 -2.987 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 12 19.164 -4.389 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 12 19.985 -3.699 -0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.252 -2.993 0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.335 -3.153 1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.395 -1.739 1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.822 -1.560 1.120 1.00 0.00 H new ATOM 209 N ARG A 13 20.610 1.287 -1.191 1.00 0.00 N ATOM 210 CA ARG A 13 21.748 1.925 -1.849 1.00 0.00 C ATOM 211 C ARG A 13 22.730 2.414 -0.796 1.00 0.00 C ATOM 212 O ARG A 13 23.943 2.285 -0.951 1.00 0.00 O ATOM 213 CB ARG A 13 21.307 3.109 -2.722 1.00 0.00 C ATOM 214 CG ARG A 13 19.811 3.382 -2.537 1.00 0.00 C ATOM 215 CD ARG A 13 18.977 2.355 -3.315 1.00 0.00 C ATOM 216 NE ARG A 13 19.814 1.277 -3.848 1.00 0.00 N ATOM 217 CZ ARG A 13 19.380 0.015 -3.904 1.00 0.00 C ATOM 218 NH1 ARG A 13 20.152 -0.915 -4.397 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 18.186 -0.288 -3.467 1.00 0.00 N ATOM 0 H ARG A 13 19.698 1.686 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 13 22.221 1.186 -2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.881 3.997 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.517 2.894 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.556 3.339 -1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.574 4.388 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.213 1.935 -2.661 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.457 2.852 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 13 20.752 1.496 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.083 -0.677 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.824 -1.880 -4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.584 0.440 -3.082 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.856 -1.252 -3.511 1.00 0.00 H new ATOM 233 N LYS A 14 22.188 2.964 0.286 1.00 0.00 N ATOM 234 CA LYS A 14 23.023 3.460 1.370 1.00 0.00 C ATOM 235 C LYS A 14 23.817 2.301 1.951 1.00 0.00 C ATOM 236 O LYS A 14 25.026 2.402 2.165 1.00 0.00 O ATOM 237 CB LYS A 14 22.167 4.096 2.477 1.00 0.00 C ATOM 238 CG LYS A 14 20.916 4.766 1.881 1.00 0.00 C ATOM 239 CD LYS A 14 21.318 6.001 1.055 1.00 0.00 C ATOM 240 CE LYS A 14 21.007 5.768 -0.429 1.00 0.00 C ATOM 241 NZ LYS A 14 21.052 7.061 -1.166 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.185 3.076 0.433 1.00 0.00 H new ATOM 0 HA LYS A 14 23.695 4.222 0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.869 3.333 3.197 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.757 4.834 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.380 4.057 1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.236 5.060 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.780 6.879 1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.381 6.204 1.184 1.00 0.00 H new ATOM 0 HE2 LYS A 14 21.729 5.071 -0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 14 20.022 5.313 -0.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.840 6.895 -2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 20.347 7.713 -0.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 22.000 7.479 -1.076 1.00 0.00 H new ATOM 255 N ILE A 15 23.128 1.194 2.183 1.00 0.00 N ATOM 256 CA ILE A 15 23.768 0.003 2.723 1.00 0.00 C ATOM 257 C ILE A 15 24.761 -0.545 1.706 1.00 0.00 C ATOM 258 O ILE A 15 25.906 -0.846 2.040 1.00 0.00 O ATOM 259 CB ILE A 15 22.709 -1.056 3.043 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.712 -0.497 4.071 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.376 -2.312 3.615 1.00 0.00 C ATOM 262 CD1 ILE A 15 22.307 -0.589 5.478 1.00 0.00 C ATOM 0 H ILE A 15 22.128 1.095 2.007 1.00 0.00 H new ATOM 0 HA ILE A 15 24.298 0.261 3.640 1.00 0.00 H new ATOM 0 HB ILE A 15 22.182 -1.316 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.475 0.540 3.834 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.777 -1.056 4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.614 -3.059 3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.077 -2.717 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.912 -2.055 4.529 1.00 0.00 H new ATOM 0 HD11 ILE A 15 21.595 -0.191 6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.521 -1.631 5.715 1.00 0.00 H new ATOM 0 HD13 ILE A 15 23.230 -0.010 5.521 1.00 0.00 H new ATOM 274 N ALA A 16 24.314 -0.661 0.461 1.00 0.00 N ATOM 275 CA ALA A 16 25.171 -1.166 -0.602 1.00 0.00 C ATOM 276 C ALA A 16 26.413 -0.292 -0.710 1.00 0.00 C ATOM 277 O ALA A 16 27.531 -0.794 -0.823 1.00 0.00 O ATOM 278 CB ALA A 16 24.415 -1.159 -1.934 1.00 0.00 C ATOM 0 H ALA A 16 23.370 -0.414 0.165 1.00 0.00 H new ATOM 0 HA ALA A 16 25.466 -2.189 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.064 -1.538 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.532 -1.793 -1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.110 -0.140 -2.174 1.00 0.00 H new ATOM 284 N ALA A 17 26.206 1.021 -0.664 1.00 0.00 N ATOM 285 CA ALA A 17 27.317 1.962 -0.745 1.00 0.00 C ATOM 286 C ALA A 17 28.190 1.834 0.495 1.00 0.00 C ATOM 287 O ALA A 17 29.416 1.935 0.420 1.00 0.00 O ATOM 288 CB ALA A 17 26.795 3.398 -0.860 1.00 0.00 C ATOM 0 H ALA A 17 25.287 1.454 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 17 27.907 1.730 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.637 4.088 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.185 3.492 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.191 3.637 0.016 1.00 0.00 H new ATOM 294 N PHE A 18 27.542 1.614 1.632 1.00 0.00 N ATOM 295 CA PHE A 18 28.254 1.468 2.900 1.00 0.00 C ATOM 296 C PHE A 18 29.037 0.157 2.912 1.00 0.00 C ATOM 297 O PHE A 18 30.204 0.121 3.316 1.00 0.00 O ATOM 298 CB PHE A 18 27.240 1.521 4.062 1.00 0.00 C ATOM 299 CG PHE A 18 27.602 0.538 5.157 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.806 -0.597 5.364 1.00 0.00 C ATOM 301 CD2 PHE A 18 28.726 0.760 5.969 1.00 0.00 C ATOM 302 CE1 PHE A 18 27.135 -1.504 6.385 1.00 0.00 C ATOM 303 CE2 PHE A 18 29.049 -0.144 6.982 1.00 0.00 C ATOM 304 CZ PHE A 18 28.261 -1.277 7.189 1.00 0.00 C ATOM 0 H PHE A 18 26.528 1.533 1.705 1.00 0.00 H new ATOM 0 HA PHE A 18 28.966 2.285 3.020 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.208 2.530 4.473 1.00 0.00 H new ATOM 0 HB3 PHE A 18 26.242 1.298 3.686 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.942 -0.774 4.740 1.00 0.00 H new ATOM 0 HD2 PHE A 18 29.342 1.633 5.809 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.520 -2.376 6.551 1.00 0.00 H new ATOM 0 HE2 PHE A 18 29.911 0.034 7.608 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.518 -1.979 7.968 1.00 0.00 H new ATOM 314 N LYS A 19 28.398 -0.918 2.461 1.00 0.00 N ATOM 315 CA LYS A 19 29.048 -2.223 2.422 1.00 0.00 C ATOM 316 C LYS A 19 29.960 -2.331 1.206 1.00 0.00 C ATOM 317 O LYS A 19 30.821 -3.213 1.144 1.00 0.00 O ATOM 318 CB LYS A 19 27.998 -3.334 2.372 1.00 0.00 C ATOM 319 CG LYS A 19 27.801 -3.912 3.776 1.00 0.00 C ATOM 320 CD LYS A 19 26.362 -4.413 3.929 1.00 0.00 C ATOM 321 CE LYS A 19 26.208 -5.135 5.271 1.00 0.00 C ATOM 322 NZ LYS A 19 26.855 -6.473 5.201 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.437 -0.912 2.119 1.00 0.00 H new ATOM 0 HA LYS A 19 29.648 -2.333 3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.055 -2.941 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.315 -4.119 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.501 -4.730 3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 19 28.013 -3.151 4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.667 -3.575 3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.113 -5.088 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.661 -4.543 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.152 -5.244 5.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.551 -7.048 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.578 -6.947 4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.889 -6.360 5.224 1.00 0.00 H new HETATM 336 N NH2 A 20 29.822 -1.480 0.234 1.00 0.00 N TER 338 NH2 A 20