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 X(o=0,f=-0.04) USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -0.176 (180deg=-1.17) USER MOD Single : A 10 LYS NZ :NH3+ 142:sc= -0.487 (180deg=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= -0.126 (180deg=-0.683) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.989 -2.318 3.842 1.00 0.00 N ATOM 2 CA PRO A 1 4.467 -2.381 3.817 1.00 0.00 C ATOM 3 C PRO A 1 5.000 -1.776 2.520 1.00 0.00 C ATOM 4 O PRO A 1 6.198 -1.506 2.410 1.00 0.00 O ATOM 5 CB PRO A 1 4.884 -3.847 3.912 1.00 0.00 C ATOM 6 CG PRO A 1 3.602 -4.637 3.863 1.00 0.00 C ATOM 7 CD PRO A 1 2.459 -3.668 3.511 1.00 0.00 C ATOM 0 H2 PRO A 1 2.651 -1.629 3.170 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.661 -2.023 4.762 1.00 0.00 H new ATOM 0 HA PRO A 1 4.876 -1.815 4.654 1.00 0.00 H new ATOM 0 HB2 PRO A 1 5.545 -4.121 3.089 1.00 0.00 H new ATOM 0 HB3 PRO A 1 5.429 -4.041 4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.672 -5.430 3.119 1.00 0.00 H new ATOM 0 HG3 PRO A 1 3.413 -5.116 4.823 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.190 -3.740 2.457 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.560 -3.892 4.085 1.00 0.00 H new ATOM 17 N MET A 2 4.124 -1.573 1.535 1.00 0.00 N ATOM 18 CA MET A 2 4.548 -1.018 0.255 1.00 0.00 C ATOM 19 C MET A 2 5.327 0.276 0.453 1.00 0.00 C ATOM 20 O MET A 2 6.379 0.473 -0.157 1.00 0.00 O ATOM 21 CB MET A 2 3.329 -0.745 -0.630 1.00 0.00 C ATOM 22 CG MET A 2 2.611 -2.060 -0.967 1.00 0.00 C ATOM 23 SD MET A 2 3.788 -3.436 -0.933 1.00 0.00 S ATOM 24 CE MET A 2 4.438 -3.222 -2.607 1.00 0.00 C ATOM 0 H MET A 2 3.128 -1.783 1.600 1.00 0.00 H new ATOM 0 HA MET A 2 5.197 -1.748 -0.229 1.00 0.00 H new ATOM 0 HB2 MET A 2 2.644 -0.069 -0.119 1.00 0.00 H new ATOM 0 HB3 MET A 2 3.642 -0.248 -1.548 1.00 0.00 H new ATOM 0 HG2 MET A 2 1.809 -2.239 -0.251 1.00 0.00 H new ATOM 0 HG3 MET A 2 2.150 -1.990 -1.952 1.00 0.00 H new ATOM 0 HE1 MET A 2 5.195 -3.981 -2.803 1.00 0.00 H new ATOM 0 HE2 MET A 2 3.627 -3.323 -3.328 1.00 0.00 H new ATOM 0 HE3 MET A 2 4.885 -2.232 -2.700 1.00 0.00 H new ATOM 34 N ALA A 3 4.814 1.153 1.309 1.00 0.00 N ATOM 35 CA ALA A 3 5.489 2.421 1.565 1.00 0.00 C ATOM 36 C ALA A 3 6.906 2.155 2.053 1.00 0.00 C ATOM 37 O ALA A 3 7.864 2.745 1.556 1.00 0.00 O ATOM 38 CB ALA A 3 4.717 3.237 2.608 1.00 0.00 C ATOM 0 H ALA A 3 3.948 1.014 1.830 1.00 0.00 H new ATOM 0 HA ALA A 3 5.529 2.995 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.234 4.180 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.711 3.439 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.657 2.673 3.539 1.00 0.00 H new ATOM 44 N ARG A 4 7.036 1.239 3.007 1.00 0.00 N ATOM 45 CA ARG A 4 8.353 0.886 3.522 1.00 0.00 C ATOM 46 C ARG A 4 9.143 0.197 2.424 1.00 0.00 C ATOM 47 O ARG A 4 10.309 0.517 2.185 1.00 0.00 O ATOM 48 CB ARG A 4 8.223 -0.040 4.733 1.00 0.00 C ATOM 49 CG ARG A 4 9.616 -0.362 5.285 1.00 0.00 C ATOM 50 CD ARG A 4 10.054 0.741 6.255 1.00 0.00 C ATOM 51 NE ARG A 4 9.230 0.715 7.467 1.00 0.00 N ATOM 52 CZ ARG A 4 9.322 1.671 8.394 1.00 0.00 C ATOM 53 NH1 ARG A 4 8.573 1.621 9.463 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 10.153 2.667 8.227 1.00 0.00 N ATOM 0 H ARG A 4 6.259 0.735 3.433 1.00 0.00 H new ATOM 0 HA ARG A 4 8.872 1.791 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.616 0.435 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.712 -0.960 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.602 -1.325 5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.332 -0.446 4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.103 0.606 6.518 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.969 1.714 5.771 1.00 0.00 H new ATOM 0 HE ARG A 4 8.571 -0.051 7.605 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.917 0.851 9.590 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.644 2.352 10.170 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.731 2.714 7.388 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.223 3.397 8.936 1.00 0.00 H new ATOM 68 N ASN A 5 8.491 -0.742 1.751 1.00 0.00 N ATOM 69 CA ASN A 5 9.127 -1.465 0.661 1.00 0.00 C ATOM 70 C ASN A 5 9.756 -0.478 -0.313 1.00 0.00 C ATOM 71 O ASN A 5 10.899 -0.649 -0.738 1.00 0.00 O ATOM 72 CB ASN A 5 8.104 -2.330 -0.078 1.00 0.00 C ATOM 73 CG ASN A 5 8.820 -3.301 -1.014 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.605 -4.134 -0.558 1.00 0.00 O ATOM 75 ND2 ASN A 5 8.599 -3.244 -2.298 1.00 0.00 N ATOM 0 H ASN A 5 7.528 -1.019 1.940 1.00 0.00 H new ATOM 0 HA ASN A 5 9.900 -2.112 1.077 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.498 -2.884 0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.424 -1.697 -0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.076 -3.890 -2.927 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.949 -2.554 -2.673 1.00 0.00 H new ATOM 82 N LYS A 6 9.004 0.556 -0.663 1.00 0.00 N ATOM 83 CA LYS A 6 9.500 1.568 -1.588 1.00 0.00 C ATOM 84 C LYS A 6 10.645 2.357 -0.964 1.00 0.00 C ATOM 85 O LYS A 6 11.649 2.640 -1.624 1.00 0.00 O ATOM 86 CB LYS A 6 8.372 2.535 -1.976 1.00 0.00 C ATOM 87 CG LYS A 6 7.883 2.214 -3.391 1.00 0.00 C ATOM 88 CD LYS A 6 8.979 2.555 -4.411 1.00 0.00 C ATOM 89 CE LYS A 6 8.454 3.591 -5.407 1.00 0.00 C ATOM 90 NZ LYS A 6 7.938 4.775 -4.667 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.055 0.717 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 6 9.864 1.057 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.548 2.451 -1.268 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.729 3.564 -1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.621 1.158 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.979 2.783 -3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.859 2.943 -3.898 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.290 1.654 -4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.250 3.893 -6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.662 3.156 -6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.134 5.638 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.912 4.678 -4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.408 4.837 -3.741 1.00 0.00 H new ATOM 104 N ILE A 7 10.475 2.728 0.302 1.00 0.00 N ATOM 105 CA ILE A 7 11.489 3.510 1.008 1.00 0.00 C ATOM 106 C ILE A 7 12.729 2.671 1.310 1.00 0.00 C ATOM 107 O ILE A 7 13.853 3.129 1.103 1.00 0.00 O ATOM 108 CB ILE A 7 10.901 4.074 2.309 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.825 5.113 1.970 1.00 0.00 C ATOM 110 CG2 ILE A 7 12.006 4.745 3.143 1.00 0.00 C ATOM 111 CD1 ILE A 7 9.162 5.602 3.256 1.00 0.00 C ATOM 0 H ILE A 7 9.650 2.502 0.858 1.00 0.00 H new ATOM 0 HA ILE A 7 11.793 4.333 0.362 1.00 0.00 H new ATOM 0 HB ILE A 7 10.464 3.258 2.885 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.271 5.953 1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.078 4.675 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.577 5.141 4.063 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.774 4.011 3.387 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.451 5.559 2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.398 6.340 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.702 4.759 3.771 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.913 6.056 3.902 1.00 0.00 H new ATOM 123 N LEU A 8 12.541 1.447 1.792 1.00 0.00 N ATOM 124 CA LEU A 8 13.691 0.603 2.099 1.00 0.00 C ATOM 125 C LEU A 8 14.520 0.380 0.838 1.00 0.00 C ATOM 126 O LEU A 8 15.743 0.259 0.903 1.00 0.00 O ATOM 127 CB LEU A 8 13.252 -0.736 2.722 1.00 0.00 C ATOM 128 CG LEU A 8 12.816 -1.739 1.641 1.00 0.00 C ATOM 129 CD1 LEU A 8 14.054 -2.409 1.022 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.924 -2.813 2.283 1.00 0.00 C ATOM 0 H LEU A 8 11.630 1.026 1.975 1.00 0.00 H new ATOM 0 HA LEU A 8 14.309 1.113 2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.074 -1.157 3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.429 -0.564 3.415 1.00 0.00 H new ATOM 0 HG LEU A 8 12.264 -1.215 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.739 -3.119 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.692 -1.649 0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.609 -2.935 1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.611 -3.528 1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.483 -3.333 3.061 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.045 -2.341 2.721 1.00 0.00 H new ATOM 142 N GLY A 9 13.855 0.355 -0.315 1.00 0.00 N ATOM 143 CA GLY A 9 14.565 0.172 -1.578 1.00 0.00 C ATOM 144 C GLY A 9 15.659 1.221 -1.703 1.00 0.00 C ATOM 145 O GLY A 9 16.762 0.938 -2.178 1.00 0.00 O ATOM 0 H GLY A 9 12.844 0.457 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.998 -0.827 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.870 0.255 -2.413 1.00 0.00 H new ATOM 149 N LYS A 10 15.352 2.428 -1.243 1.00 0.00 N ATOM 150 CA LYS A 10 16.315 3.520 -1.270 1.00 0.00 C ATOM 151 C LYS A 10 17.460 3.198 -0.322 1.00 0.00 C ATOM 152 O LYS A 10 18.620 3.482 -0.614 1.00 0.00 O ATOM 153 CB LYS A 10 15.635 4.830 -0.842 1.00 0.00 C ATOM 154 CG LYS A 10 15.748 5.872 -1.966 1.00 0.00 C ATOM 155 CD LYS A 10 16.846 6.892 -1.631 1.00 0.00 C ATOM 156 CE LYS A 10 16.395 8.298 -2.047 1.00 0.00 C ATOM 157 NZ LYS A 10 15.056 8.595 -1.472 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.445 2.674 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 10 16.701 3.640 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.586 4.646 -0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.101 5.211 0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.976 5.377 -2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.794 6.383 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.061 6.871 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.769 6.629 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.119 9.037 -1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.357 8.370 -3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.018 9.592 -1.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.323 8.418 -2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.889 7.984 -0.647 1.00 0.00 H new ATOM 171 N ILE A 11 17.121 2.590 0.810 1.00 0.00 N ATOM 172 CA ILE A 11 18.121 2.223 1.800 1.00 0.00 C ATOM 173 C ILE A 11 19.061 1.158 1.240 1.00 0.00 C ATOM 174 O ILE A 11 20.226 1.080 1.635 1.00 0.00 O ATOM 175 CB ILE A 11 17.437 1.691 3.067 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.371 2.682 3.549 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.476 1.504 4.176 1.00 0.00 C ATOM 178 CD1 ILE A 11 17.041 3.924 4.149 1.00 0.00 C ATOM 0 H ILE A 11 16.164 2.343 1.062 1.00 0.00 H new ATOM 0 HA ILE A 11 18.702 3.111 2.049 1.00 0.00 H new ATOM 0 HB ILE A 11 16.967 0.736 2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.729 2.971 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.732 2.208 4.294 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.986 1.126 5.074 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.233 0.792 3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.949 2.461 4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.276 4.622 4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.664 3.629 4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.660 4.405 3.392 1.00 0.00 H new ATOM 190 N LEU A 12 18.566 0.339 0.318 1.00 0.00 N ATOM 191 CA LEU A 12 19.400 -0.704 -0.251 1.00 0.00 C ATOM 192 C LEU A 12 20.629 -0.093 -0.895 1.00 0.00 C ATOM 193 O LEU A 12 21.753 -0.538 -0.659 1.00 0.00 O ATOM 194 CB LEU A 12 18.619 -1.522 -1.286 1.00 0.00 C ATOM 195 CG LEU A 12 17.421 -2.219 -0.620 1.00 0.00 C ATOM 196 CD1 LEU A 12 16.656 -3.030 -1.668 1.00 0.00 C ATOM 197 CD2 LEU A 12 17.914 -3.161 0.484 1.00 0.00 C ATOM 0 H LEU A 12 17.613 0.377 -0.043 1.00 0.00 H new ATOM 0 HA LEU A 12 19.710 -1.372 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.270 -0.870 -2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.274 -2.265 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 12 16.765 -1.464 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 12 15.807 -3.524 -1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.298 -2.364 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.317 -3.780 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.060 -3.652 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.573 -3.914 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.459 -2.588 1.234 1.00 0.00 H new ATOM 209 N ARG A 13 20.420 0.943 -1.686 1.00 0.00 N ATOM 210 CA ARG A 13 21.540 1.612 -2.326 1.00 0.00 C ATOM 211 C ARG A 13 22.494 2.122 -1.248 1.00 0.00 C ATOM 212 O ARG A 13 23.704 2.200 -1.459 1.00 0.00 O ATOM 213 CB ARG A 13 21.056 2.780 -3.199 1.00 0.00 C ATOM 214 CG ARG A 13 19.549 2.648 -3.495 1.00 0.00 C ATOM 215 CD ARG A 13 19.247 1.380 -4.320 1.00 0.00 C ATOM 216 NE ARG A 13 20.456 0.854 -4.954 1.00 0.00 N ATOM 217 CZ ARG A 13 20.483 -0.368 -5.488 1.00 0.00 C ATOM 218 NH1 ARG A 13 21.583 -0.821 -6.027 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 19.410 -1.114 -5.476 1.00 0.00 N ATOM 0 H ARG A 13 19.503 1.335 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 13 22.056 0.903 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.251 3.725 -2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.616 2.798 -4.134 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.994 2.615 -2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.205 3.528 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.813 0.618 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.504 1.610 -5.084 1.00 0.00 H new ATOM 0 HE ARG A 13 21.295 1.433 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.421 -0.240 -6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.604 -1.755 -6.435 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.549 -0.762 -5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.434 -2.048 -5.885 1.00 0.00 H new ATOM 233 N LYS A 14 21.938 2.445 -0.083 1.00 0.00 N ATOM 234 CA LYS A 14 22.749 2.923 1.031 1.00 0.00 C ATOM 235 C LYS A 14 23.574 1.773 1.593 1.00 0.00 C ATOM 236 O LYS A 14 24.728 1.956 1.984 1.00 0.00 O ATOM 237 CB LYS A 14 21.864 3.502 2.139 1.00 0.00 C ATOM 238 CG LYS A 14 20.737 4.326 1.511 1.00 0.00 C ATOM 239 CD LYS A 14 21.319 5.617 0.917 1.00 0.00 C ATOM 240 CE LYS A 14 20.946 5.731 -0.564 1.00 0.00 C ATOM 241 NZ LYS A 14 21.926 6.616 -1.257 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.939 2.385 0.112 1.00 0.00 H new ATOM 0 HA LYS A 14 23.409 3.709 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.447 2.697 2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.459 4.127 2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.238 3.747 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.984 4.565 2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.940 6.481 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.403 5.621 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.941 4.744 -1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.939 6.135 -0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 21.673 6.694 -2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 21.909 7.560 -0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 22.880 6.212 -1.170 1.00 0.00 H new ATOM 255 N ILE A 15 22.983 0.581 1.616 1.00 0.00 N ATOM 256 CA ILE A 15 23.685 -0.591 2.121 1.00 0.00 C ATOM 257 C ILE A 15 24.993 -0.740 1.359 1.00 0.00 C ATOM 258 O ILE A 15 26.039 -1.034 1.942 1.00 0.00 O ATOM 259 CB ILE A 15 22.820 -1.849 1.949 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.549 -1.728 2.811 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.608 -3.091 2.387 1.00 0.00 C ATOM 262 CD1 ILE A 15 21.862 -2.106 4.268 1.00 0.00 C ATOM 0 H ILE A 15 22.031 0.404 1.295 1.00 0.00 H new ATOM 0 HA ILE A 15 23.890 -0.467 3.184 1.00 0.00 H new ATOM 0 HB ILE A 15 22.544 -1.946 0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.165 -0.709 2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.769 -2.380 2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.988 -3.978 2.262 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.506 -3.187 1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.891 -2.991 3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 15 20.957 -2.017 4.869 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.225 -3.133 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 15 22.626 -1.436 4.662 1.00 0.00 H new ATOM 274 N ALA A 16 24.931 -0.499 0.056 1.00 0.00 N ATOM 275 CA ALA A 16 26.119 -0.570 -0.776 1.00 0.00 C ATOM 276 C ALA A 16 27.114 0.479 -0.307 1.00 0.00 C ATOM 277 O ALA A 16 28.318 0.231 -0.252 1.00 0.00 O ATOM 278 CB ALA A 16 25.752 -0.324 -2.239 1.00 0.00 C ATOM 0 H ALA A 16 24.075 -0.254 -0.443 1.00 0.00 H new ATOM 0 HA ALA A 16 26.564 -1.562 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 16 26.650 -0.380 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 16 25.040 -1.081 -2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 16 25.304 0.664 -2.340 1.00 0.00 H new ATOM 284 N ALA A 17 26.597 1.650 0.060 1.00 0.00 N ATOM 285 CA ALA A 17 27.447 2.723 0.559 1.00 0.00 C ATOM 286 C ALA A 17 28.066 2.285 1.878 1.00 0.00 C ATOM 287 O ALA A 17 29.264 2.457 2.111 1.00 0.00 O ATOM 288 CB ALA A 17 26.634 4.008 0.764 1.00 0.00 C ATOM 0 H ALA A 17 25.603 1.876 0.021 1.00 0.00 H new ATOM 0 HA ALA A 17 28.230 2.930 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.288 4.797 1.137 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.197 4.318 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.839 3.824 1.486 1.00 0.00 H new ATOM 294 N PHE A 18 27.235 1.700 2.731 1.00 0.00 N ATOM 295 CA PHE A 18 27.695 1.219 4.024 1.00 0.00 C ATOM 296 C PHE A 18 28.681 0.071 3.833 1.00 0.00 C ATOM 297 O PHE A 18 29.760 0.061 4.428 1.00 0.00 O ATOM 298 CB PHE A 18 26.490 0.760 4.858 1.00 0.00 C ATOM 299 CG PHE A 18 26.843 -0.474 5.652 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.217 -1.692 5.368 1.00 0.00 C ATOM 301 CD2 PHE A 18 27.791 -0.395 6.674 1.00 0.00 C ATOM 302 CE1 PHE A 18 26.547 -2.835 6.105 1.00 0.00 C ATOM 303 CE2 PHE A 18 28.122 -1.535 7.410 1.00 0.00 C ATOM 304 CZ PHE A 18 27.500 -2.755 7.130 1.00 0.00 C ATOM 0 H PHE A 18 26.243 1.548 2.550 1.00 0.00 H new ATOM 0 HA PHE A 18 28.204 2.026 4.552 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.180 1.558 5.532 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.644 0.550 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.480 -1.750 4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.269 0.548 6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.068 -3.778 5.884 1.00 0.00 H new ATOM 0 HE2 PHE A 18 28.860 -1.474 8.197 1.00 0.00 H new ATOM 0 HZ PHE A 18 27.753 -3.635 7.703 1.00 0.00 H new ATOM 314 N LYS A 19 28.308 -0.890 3.000 1.00 0.00 N ATOM 315 CA LYS A 19 29.167 -2.037 2.742 1.00 0.00 C ATOM 316 C LYS A 19 30.278 -1.663 1.769 1.00 0.00 C ATOM 317 O LYS A 19 31.189 -2.456 1.528 1.00 0.00 O ATOM 318 CB LYS A 19 28.345 -3.196 2.161 1.00 0.00 C ATOM 319 CG LYS A 19 27.577 -3.909 3.279 1.00 0.00 C ATOM 320 CD LYS A 19 27.359 -5.380 2.899 1.00 0.00 C ATOM 321 CE LYS A 19 27.844 -6.278 4.039 1.00 0.00 C ATOM 322 NZ LYS A 19 29.303 -6.081 4.256 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.422 -0.899 2.494 1.00 0.00 H new ATOM 0 HA LYS A 19 29.612 -2.350 3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.647 -2.818 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.004 -3.901 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.133 -3.843 4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.617 -3.420 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.303 -5.563 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.900 -5.614 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.297 -6.046 4.953 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.641 -7.322 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.732 -6.977 4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 29.747 -5.771 3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.450 -5.357 4.988 1.00 0.00 H new HETATM 336 N NH2 A 20 30.267 -0.498 1.193 1.00 0.00 N TER 338 NH2 A 20