USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 : X 1 ALA N :NH3+ -125:sc= -0.691 (180deg=-2.88!) USER MOD Single : X 3 LYS NZ :NH3+ -108:sc= -2.53! (180deg=-5.07!) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ -125:sc= -2.72! (180deg=-2.84!) USER MOD Single : X 9 LYS NZ :NH3+ -156:sc= -0.103 (180deg=-0.691) USER MOD Single : X 11 LYS NZ :NH3+ 163:sc= -0.179 (180deg=-0.834) USER MOD Single : X 12 ASN :FLIP amide:sc= -4.6! C(o=-6.5!,f=-4.6!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0152) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 169:sc= -0.202 (180deg=-0.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 46.819 20.511 -5.859 1.00 0.00 N ATOM 2 CA ALA X 1 45.892 19.444 -6.226 1.00 0.00 C ATOM 3 C ALA X 1 45.445 18.676 -4.982 1.00 0.00 C ATOM 4 O ALA X 1 45.674 19.099 -3.849 1.00 0.00 O ATOM 5 CB ALA X 1 46.562 18.496 -7.233 1.00 0.00 C ATOM 0 H1 ALA X 1 46.465 21.419 -6.222 1.00 0.00 H new ATOM 0 H2 ALA X 1 46.899 20.560 -4.823 1.00 0.00 H new ATOM 0 H3 ALA X 1 47.754 20.315 -6.270 1.00 0.00 H new ATOM 0 HA ALA X 1 45.010 19.884 -6.690 1.00 0.00 H new ATOM 0 HB1 ALA X 1 45.866 17.702 -7.504 1.00 0.00 H new ATOM 0 HB2 ALA X 1 46.842 19.053 -8.127 1.00 0.00 H new ATOM 0 HB3 ALA X 1 47.454 18.059 -6.784 1.00 0.00 H new ATOM 13 N GLY X 2 44.806 17.542 -5.225 1.00 0.00 N ATOM 14 CA GLY X 2 44.312 16.680 -4.177 1.00 0.00 C ATOM 15 C GLY X 2 43.425 15.626 -4.786 1.00 0.00 C ATOM 16 O GLY X 2 42.205 15.676 -4.640 1.00 0.00 O ATOM 0 H GLY X 2 44.617 17.196 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY X 2 45.144 16.213 -3.650 1.00 0.00 H new ATOM 0 HA3 GLY X 2 43.755 17.262 -3.442 1.00 0.00 H new ATOM 20 N LYS X 3 44.034 14.675 -5.497 1.00 0.00 N ATOM 21 CA LYS X 3 43.248 13.623 -6.155 1.00 0.00 C ATOM 22 C LYS X 3 44.247 12.707 -6.776 1.00 0.00 C ATOM 23 O LYS X 3 44.028 11.514 -6.997 1.00 0.00 O ATOM 24 CB LYS X 3 42.330 14.211 -7.235 1.00 0.00 C ATOM 25 CG LYS X 3 43.161 15.020 -8.237 1.00 0.00 C ATOM 26 CD LYS X 3 42.233 15.865 -9.122 1.00 0.00 C ATOM 27 CE LYS X 3 41.188 14.970 -9.804 1.00 0.00 C ATOM 28 NZ LYS X 3 40.076 14.688 -8.850 1.00 0.00 N ATOM 0 H LYS X 3 45.043 14.608 -5.632 1.00 0.00 H new ATOM 0 HA LYS X 3 42.604 13.108 -5.442 1.00 0.00 H new ATOM 0 HB2 LYS X 3 41.800 13.410 -7.751 1.00 0.00 H new ATOM 0 HB3 LYS X 3 41.575 14.849 -6.776 1.00 0.00 H new ATOM 0 HG2 LYS X 3 43.859 15.666 -7.706 1.00 0.00 H new ATOM 0 HG3 LYS X 3 43.756 14.348 -8.856 1.00 0.00 H new ATOM 0 HD2 LYS X 3 41.734 16.623 -8.518 1.00 0.00 H new ATOM 0 HD3 LYS X 3 42.818 16.392 -9.876 1.00 0.00 H new ATOM 0 HE2 LYS X 3 40.800 15.461 -10.697 1.00 0.00 H new ATOM 0 HE3 LYS X 3 41.649 14.037 -10.128 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 40.130 13.698 -8.537 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 40.158 15.317 -8.026 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 39.164 14.853 -9.322 1.00 0.00 H new ATOM 42 N GLU X 4 45.378 13.324 -6.991 1.00 0.00 N ATOM 43 CA GLU X 4 46.537 12.697 -7.520 1.00 0.00 C ATOM 44 C GLU X 4 47.684 13.357 -6.925 1.00 0.00 C ATOM 45 O GLU X 4 48.482 12.688 -6.346 1.00 0.00 O ATOM 46 CB GLU X 4 46.577 12.755 -9.050 1.00 0.00 C ATOM 47 CG GLU X 4 45.533 11.795 -9.624 1.00 0.00 C ATOM 48 CD GLU X 4 45.656 11.758 -11.148 1.00 0.00 C ATOM 49 OE1 GLU X 4 45.705 10.667 -11.692 1.00 0.00 O ATOM 50 OE2 GLU X 4 45.700 12.821 -11.745 1.00 0.00 O ATOM 0 H GLU X 4 45.512 14.315 -6.791 1.00 0.00 H new ATOM 0 HA GLU X 4 46.537 11.635 -7.274 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.379 13.771 -9.391 1.00 0.00 H new ATOM 0 HB3 GLU X 4 47.570 12.486 -9.409 1.00 0.00 H new ATOM 0 HG2 GLU X 4 45.677 10.796 -9.213 1.00 0.00 H new ATOM 0 HG3 GLU X 4 44.532 12.116 -9.337 1.00 0.00 H new ATOM 57 N LYS X 5 47.805 14.649 -7.031 1.00 0.00 N ATOM 58 CA LYS X 5 48.958 15.290 -6.437 1.00 0.00 C ATOM 59 C LYS X 5 50.194 14.494 -6.739 1.00 0.00 C ATOM 60 O LYS X 5 51.181 14.582 -6.030 1.00 0.00 O ATOM 61 CB LYS X 5 48.800 15.428 -4.906 1.00 0.00 C ATOM 62 CG LYS X 5 47.913 16.637 -4.547 1.00 0.00 C ATOM 63 CD LYS X 5 48.748 17.943 -4.518 1.00 0.00 C ATOM 64 CE LYS X 5 49.423 18.128 -3.146 1.00 0.00 C ATOM 65 NZ LYS X 5 50.589 19.044 -3.291 1.00 0.00 N ATOM 0 H LYS X 5 47.148 15.268 -7.505 1.00 0.00 H new ATOM 0 HA LYS X 5 49.043 16.289 -6.865 1.00 0.00 H new ATOM 0 HB2 LYS X 5 48.361 14.517 -4.499 1.00 0.00 H new ATOM 0 HB3 LYS X 5 49.781 15.543 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS X 5 47.107 16.731 -5.275 1.00 0.00 H new ATOM 0 HG3 LYS X 5 47.447 16.476 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS X 5 49.506 17.913 -5.301 1.00 0.00 H new ATOM 0 HD3 LYS X 5 48.104 18.797 -4.730 1.00 0.00 H new ATOM 0 HE2 LYS X 5 48.711 18.538 -2.430 1.00 0.00 H new ATOM 0 HE3 LYS X 5 49.749 17.164 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 51.048 19.171 -2.366 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 51.270 18.635 -3.962 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 50.264 19.966 -3.646 1.00 0.00 H new ATOM 79 N ILE X 6 50.063 13.611 -7.727 1.00 0.00 N ATOM 80 CA ILE X 6 51.100 12.680 -8.026 1.00 0.00 C ATOM 81 C ILE X 6 51.521 12.076 -6.719 1.00 0.00 C ATOM 82 O ILE X 6 52.652 11.618 -6.585 1.00 0.00 O ATOM 83 CB ILE X 6 52.305 13.301 -8.811 1.00 0.00 C ATOM 84 CG1 ILE X 6 53.329 12.191 -9.196 1.00 0.00 C ATOM 85 CG2 ILE X 6 53.015 14.391 -7.983 1.00 0.00 C ATOM 86 CD1 ILE X 6 54.036 12.545 -10.513 1.00 0.00 C ATOM 0 H ILE X 6 49.239 13.536 -8.324 1.00 0.00 H new ATOM 0 HA ILE X 6 50.721 11.919 -8.708 1.00 0.00 H new ATOM 0 HB ILE X 6 51.907 13.760 -9.716 1.00 0.00 H new ATOM 0 HG12 ILE X 6 54.065 12.076 -8.401 1.00 0.00 H new ATOM 0 HG13 ILE X 6 52.816 11.234 -9.297 1.00 0.00 H new ATOM 0 HG21 ILE X 6 53.846 14.801 -8.557 1.00 0.00 H new ATOM 0 HG22 ILE X 6 52.309 15.187 -7.748 1.00 0.00 H new ATOM 0 HG23 ILE X 6 53.393 13.957 -7.058 1.00 0.00 H new ATOM 0 HD11 ILE X 6 54.747 11.759 -10.767 1.00 0.00 H new ATOM 0 HD12 ILE X 6 53.297 12.637 -11.309 1.00 0.00 H new ATOM 0 HD13 ILE X 6 54.566 13.491 -10.399 1.00 0.00 H new ATOM 98 N ARG X 7 50.569 12.034 -5.723 1.00 0.00 N ATOM 99 CA ARG X 7 50.923 11.446 -4.476 1.00 0.00 C ATOM 100 C ARG X 7 49.755 10.986 -3.660 1.00 0.00 C ATOM 101 O ARG X 7 49.868 10.123 -2.827 1.00 0.00 O ATOM 102 CB ARG X 7 51.503 12.368 -3.562 1.00 0.00 C ATOM 103 CG ARG X 7 52.873 12.962 -3.974 1.00 0.00 C ATOM 104 CD ARG X 7 53.670 13.337 -2.718 1.00 0.00 C ATOM 105 NE ARG X 7 54.888 14.098 -3.114 1.00 0.00 N ATOM 106 CZ ARG X 7 54.780 15.324 -3.548 1.00 0.00 C ATOM 107 NH1 ARG X 7 53.634 15.944 -3.474 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.818 15.931 -4.055 1.00 0.00 N ATOM 0 H ARG X 7 49.616 12.391 -5.795 1.00 0.00 H new ATOM 0 HA ARG X 7 51.583 10.644 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.803 13.190 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.620 11.870 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.431 12.238 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.726 13.842 -4.600 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.054 13.938 -2.049 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.952 12.438 -2.171 1.00 0.00 H new ATOM 0 HE ARG X 7 55.807 13.661 -3.046 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.823 15.470 -3.077 1.00 0.00 H new ATOM 0 HH12 ARG X 7 53.550 16.902 -3.813 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.714 15.447 -4.112 1.00 0.00 H new ATOM 0 HH22 ARG X 7 55.733 16.889 -4.394 1.00 0.00 H new ATOM 122 N LYS X 8 48.682 11.583 -3.927 1.00 0.00 N ATOM 123 CA LYS X 8 47.408 11.264 -3.352 1.00 0.00 C ATOM 124 C LYS X 8 47.025 10.246 -4.328 1.00 0.00 C ATOM 125 O LYS X 8 46.405 9.211 -4.063 1.00 0.00 O ATOM 126 CB LYS X 8 46.676 12.393 -3.646 1.00 0.00 C ATOM 127 CG LYS X 8 45.159 12.268 -3.367 1.00 0.00 C ATOM 128 CD LYS X 8 44.800 12.977 -2.056 1.00 0.00 C ATOM 129 CE LYS X 8 43.315 12.763 -1.751 1.00 0.00 C ATOM 130 NZ LYS X 8 42.494 13.378 -2.833 1.00 0.00 N ATOM 0 H LYS X 8 48.638 12.358 -4.589 1.00 0.00 H new ATOM 0 HA LYS X 8 47.330 10.981 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS X 8 47.071 13.227 -3.066 1.00 0.00 H new ATOM 0 HB3 LYS X 8 46.820 12.639 -4.698 1.00 0.00 H new ATOM 0 HG2 LYS X 8 44.594 12.704 -4.191 1.00 0.00 H new ATOM 0 HG3 LYS X 8 44.878 11.216 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS X 8 45.410 12.588 -1.241 1.00 0.00 H new ATOM 0 HD3 LYS X 8 45.016 14.042 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS X 8 43.098 11.698 -1.675 1.00 0.00 H new ATOM 0 HE3 LYS X 8 43.062 13.209 -0.789 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 41.817 14.049 -2.417 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 43.116 13.881 -3.497 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 41.975 12.633 -3.341 1.00 0.00 H new ATOM 144 N LYS X 9 47.766 10.541 -5.488 1.00 0.00 N ATOM 145 CA LYS X 9 47.887 9.601 -6.555 1.00 0.00 C ATOM 146 C LYS X 9 48.256 8.457 -5.763 1.00 0.00 C ATOM 147 O LYS X 9 48.117 7.310 -6.141 1.00 0.00 O ATOM 148 CB LYS X 9 49.088 9.934 -7.402 1.00 0.00 C ATOM 149 CG LYS X 9 49.257 8.857 -8.479 1.00 0.00 C ATOM 150 CD LYS X 9 50.343 9.276 -9.469 1.00 0.00 C ATOM 151 CE LYS X 9 50.638 8.116 -10.422 1.00 0.00 C ATOM 152 NZ LYS X 9 51.238 6.985 -9.660 1.00 0.00 N ATOM 0 H LYS X 9 48.255 11.422 -5.644 1.00 0.00 H new ATOM 0 HA LYS X 9 47.021 9.525 -7.213 1.00 0.00 H new ATOM 0 HB2 LYS X 9 48.962 10.912 -7.865 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.982 9.989 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS X 9 49.522 7.906 -8.016 1.00 0.00 H new ATOM 0 HG3 LYS X 9 48.314 8.704 -9.004 1.00 0.00 H new ATOM 0 HD2 LYS X 9 50.019 10.151 -10.033 1.00 0.00 H new ATOM 0 HD3 LYS X 9 51.249 9.560 -8.933 1.00 0.00 H new ATOM 0 HE2 LYS X 9 49.720 7.792 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS X 9 51.320 8.441 -11.207 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 51.797 6.390 -10.304 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 51.855 7.359 -8.911 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 50.481 6.415 -9.232 1.00 0.00 H new ATOM 166 N LEU X 10 48.676 8.904 -4.550 1.00 0.00 N ATOM 167 CA LEU X 10 49.031 7.911 -3.485 1.00 0.00 C ATOM 168 C LEU X 10 50.523 7.649 -3.400 1.00 0.00 C ATOM 169 O LEU X 10 50.945 6.645 -2.845 1.00 0.00 O ATOM 170 CB LEU X 10 48.216 6.561 -3.610 1.00 0.00 C ATOM 171 CG LEU X 10 48.947 5.453 -4.469 1.00 0.00 C ATOM 172 CD1 LEU X 10 49.782 4.460 -3.581 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.899 4.622 -5.263 1.00 0.00 C ATOM 0 H LEU X 10 48.776 9.885 -4.288 1.00 0.00 H new ATOM 0 HA LEU X 10 48.735 8.377 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.027 6.168 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.245 6.773 -4.058 1.00 0.00 H new ATOM 0 HG LEU X 10 49.627 5.976 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU X 10 50.264 3.719 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU X 10 50.542 5.015 -3.031 1.00 0.00 H new ATOM 0 HD13 LEU X 10 49.120 3.957 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.410 3.861 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.212 4.141 -4.566 1.00 0.00 H new ATOM 0 HD23 LEU X 10 47.340 5.281 -5.927 1.00 0.00 H new ATOM 185 N LYS X 11 51.350 8.599 -3.835 1.00 0.00 N ATOM 186 CA LYS X 11 52.795 8.401 -3.649 1.00 0.00 C ATOM 187 C LYS X 11 52.991 8.230 -2.194 1.00 0.00 C ATOM 188 O LYS X 11 53.671 7.325 -1.720 1.00 0.00 O ATOM 189 CB LYS X 11 53.625 9.653 -3.953 1.00 0.00 C ATOM 190 CG LYS X 11 55.119 9.388 -3.691 1.00 0.00 C ATOM 191 CD LYS X 11 55.963 10.488 -4.345 1.00 0.00 C ATOM 192 CE LYS X 11 57.442 10.247 -4.039 1.00 0.00 C ATOM 193 NZ LYS X 11 57.801 8.845 -4.395 1.00 0.00 N ATOM 0 H LYS X 11 51.072 9.467 -4.293 1.00 0.00 H new ATOM 0 HA LYS X 11 53.098 7.579 -4.297 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.479 9.949 -4.992 1.00 0.00 H new ATOM 0 HB3 LYS X 11 53.283 10.482 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS X 11 55.310 9.359 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS X 11 55.401 8.414 -4.091 1.00 0.00 H new ATOM 0 HD2 LYS X 11 55.800 10.494 -5.423 1.00 0.00 H new ATOM 0 HD3 LYS X 11 55.658 11.466 -3.971 1.00 0.00 H new ATOM 0 HE2 LYS X 11 58.060 10.946 -4.603 1.00 0.00 H new ATOM 0 HE3 LYS X 11 57.640 10.427 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 58.835 8.758 -4.465 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 57.448 8.199 -3.660 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 57.370 8.598 -5.309 1.00 0.00 H new ATOM 207 N ASN X 12 52.393 9.207 -1.526 1.00 0.00 N ATOM 208 CA ASN X 12 52.513 9.291 -0.077 1.00 0.00 C ATOM 209 C ASN X 12 51.567 10.318 0.468 1.00 0.00 C ATOM 210 O ASN X 12 51.281 10.342 1.665 1.00 0.00 O ATOM 211 CB ASN X 12 53.951 9.667 0.324 1.00 0.00 C ATOM 212 CG ASN X 12 54.898 8.475 0.168 1.00 0.00 C ATOM 213 OD1 ASN X 12 54.517 7.295 0.575 1.00 0.00 O flip ATOM 214 ND2 ASN X 12 55.996 8.619 -0.330 1.00 0.00 N flip ATOM 0 H ASN X 12 51.829 9.941 -1.955 1.00 0.00 H new ATOM 0 HA ASN X 12 52.266 8.314 0.339 1.00 0.00 H new ATOM 0 HB2 ASN X 12 54.299 10.495 -0.294 1.00 0.00 H new ATOM 0 HB3 ASN X 12 53.965 10.013 1.358 1.00 0.00 H new ATOM 0 HD21 ASN X 12 56.295 9.541 -0.648 1.00 0.00 H new ATOM 0 HD22 ASN X 12 56.620 7.818 -0.430 1.00 0.00 H new ATOM 221 N GLU X 13 51.068 11.163 -0.403 1.00 0.00 N ATOM 222 CA GLU X 13 50.121 12.189 0.102 1.00 0.00 C ATOM 223 C GLU X 13 48.938 11.475 0.728 1.00 0.00 C ATOM 224 O GLU X 13 48.240 12.016 1.587 1.00 0.00 O ATOM 225 CB GLU X 13 49.646 13.176 -0.970 1.00 0.00 C ATOM 226 CG GLU X 13 48.573 14.126 -0.406 1.00 0.00 C ATOM 227 CD GLU X 13 49.086 14.822 0.856 1.00 0.00 C ATOM 228 OE1 GLU X 13 50.211 15.293 0.833 1.00 0.00 O ATOM 229 OE2 GLU X 13 48.346 14.871 1.824 1.00 0.00 O ATOM 0 H GLU X 13 51.269 11.184 -1.403 1.00 0.00 H new ATOM 0 HA GLU X 13 50.651 12.796 0.837 1.00 0.00 H new ATOM 0 HB2 GLU X 13 50.493 13.755 -1.338 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.241 12.628 -1.821 1.00 0.00 H new ATOM 0 HG2 GLU X 13 48.307 14.870 -1.156 1.00 0.00 H new ATOM 0 HG3 GLU X 13 47.667 13.566 -0.177 1.00 0.00 H new ATOM 236 N ILE X 14 48.761 10.233 0.312 1.00 0.00 N ATOM 237 CA ILE X 14 47.712 9.384 0.839 1.00 0.00 C ATOM 238 C ILE X 14 48.071 7.942 0.492 1.00 0.00 C ATOM 239 O ILE X 14 47.204 7.131 0.176 1.00 0.00 O ATOM 240 CB ILE X 14 46.292 9.810 0.301 1.00 0.00 C ATOM 241 CG1 ILE X 14 45.225 9.571 1.390 1.00 0.00 C ATOM 242 CG2 ILE X 14 45.878 9.059 -0.987 1.00 0.00 C ATOM 243 CD1 ILE X 14 43.852 10.013 0.872 1.00 0.00 C ATOM 0 H ILE X 14 49.340 9.787 -0.399 1.00 0.00 H new ATOM 0 HA ILE X 14 47.644 9.487 1.922 1.00 0.00 H new ATOM 0 HB ILE X 14 46.360 10.869 0.052 1.00 0.00 H new ATOM 0 HG12 ILE X 14 45.199 8.516 1.663 1.00 0.00 H new ATOM 0 HG13 ILE X 14 45.481 10.127 2.292 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.892 9.398 -1.305 1.00 0.00 H new ATOM 0 HG22 ILE X 14 46.603 9.262 -1.775 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.847 7.988 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE X 14 43.100 9.843 1.643 1.00 0.00 H new ATOM 0 HD12 ILE X 14 43.882 11.073 0.622 1.00 0.00 H new ATOM 0 HD13 ILE X 14 43.596 9.437 -0.017 1.00 0.00 H new ATOM 255 N LYS X 15 49.390 7.611 0.507 1.00 0.00 N ATOM 256 CA LYS X 15 49.783 6.248 0.117 1.00 0.00 C ATOM 257 C LYS X 15 49.021 5.233 0.805 1.00 0.00 C ATOM 258 O LYS X 15 48.760 4.106 0.385 1.00 0.00 O ATOM 259 CB LYS X 15 51.294 5.945 0.186 1.00 0.00 C ATOM 260 CG LYS X 15 51.572 4.430 0.078 1.00 0.00 C ATOM 261 CD LYS X 15 53.055 4.190 -0.227 1.00 0.00 C ATOM 262 CE LYS X 15 53.303 2.689 -0.393 1.00 0.00 C ATOM 263 NZ LYS X 15 54.762 2.444 -0.575 1.00 0.00 N ATOM 0 H LYS X 15 50.153 8.235 0.770 1.00 0.00 H new ATOM 0 HA LYS X 15 49.534 6.212 -0.944 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.809 6.469 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.700 6.325 1.124 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.299 3.934 1.010 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.955 3.994 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.341 4.720 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.672 4.585 0.580 1.00 0.00 H new ATOM 0 HE2 LYS X 15 52.939 2.150 0.482 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.750 2.311 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 54.931 1.424 -0.688 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 55.095 2.946 -1.423 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 55.279 2.791 0.258 1.00 0.00 H new ATOM 277 N LYS X 16 48.739 5.712 1.839 1.00 0.00 N ATOM 278 CA LYS X 16 47.997 5.043 2.858 1.00 0.00 C ATOM 279 C LYS X 16 47.738 6.094 3.840 1.00 0.00 C ATOM 280 O LYS X 16 47.031 5.929 4.828 1.00 0.00 O ATOM 281 CB LYS X 16 48.932 4.022 3.460 1.00 0.00 C ATOM 282 CG LYS X 16 48.304 3.372 4.704 1.00 0.00 C ATOM 283 CD LYS X 16 49.091 2.101 5.103 1.00 0.00 C ATOM 284 CE LYS X 16 48.576 0.875 4.329 1.00 0.00 C ATOM 285 NZ LYS X 16 47.315 0.387 4.957 1.00 0.00 N ATOM 0 H LYS X 16 49.007 6.662 2.096 1.00 0.00 H new ATOM 0 HA LYS X 16 47.082 4.557 2.519 1.00 0.00 H new ATOM 0 HB2 LYS X 16 49.164 3.255 2.721 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.874 4.500 3.730 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.303 4.081 5.531 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.264 3.115 4.502 1.00 0.00 H new ATOM 0 HD2 LYS X 16 50.152 2.246 4.900 1.00 0.00 H new ATOM 0 HD3 LYS X 16 48.992 1.928 6.175 1.00 0.00 H new ATOM 0 HE2 LYS X 16 48.398 1.138 3.286 1.00 0.00 H new ATOM 0 HE3 LYS X 16 49.327 0.085 4.335 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 47.029 -0.508 4.512 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 47.470 0.234 5.974 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 46.565 1.095 4.824 1.00 0.00 H new ATOM 299 N LYS X 17 48.492 7.141 3.529 1.00 0.00 N ATOM 300 CA LYS X 17 48.670 8.313 4.259 1.00 0.00 C ATOM 301 C LYS X 17 50.167 8.216 4.452 1.00 0.00 C ATOM 302 O LYS X 17 50.728 8.251 5.502 1.00 0.00 O ATOM 303 CB LYS X 17 47.600 8.424 5.396 1.00 0.00 C ATOM 304 CG LYS X 17 46.173 8.518 4.773 1.00 0.00 C ATOM 305 CD LYS X 17 45.124 8.042 5.789 1.00 0.00 C ATOM 306 CE LYS X 17 45.226 8.884 7.063 1.00 0.00 C ATOM 307 NZ LYS X 17 44.053 8.605 7.938 1.00 0.00 N ATOM 0 H LYS X 17 49.033 7.155 2.665 1.00 0.00 H new ATOM 0 HA LYS X 17 48.458 9.307 3.866 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.663 7.557 6.053 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.798 9.303 6.009 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.964 9.546 4.476 1.00 0.00 H new ATOM 0 HG3 LYS X 17 46.120 7.909 3.871 1.00 0.00 H new ATOM 0 HD2 LYS X 17 44.125 8.128 5.363 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.281 6.989 6.023 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.151 8.653 7.592 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.260 9.944 6.810 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 44.122 9.177 8.804 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 43.177 8.847 7.432 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.040 7.596 8.190 1.00 0.00 H new ATOM 321 N GLY X 18 50.887 8.037 3.338 1.00 0.00 N ATOM 322 CA GLY X 18 52.314 7.900 3.482 1.00 0.00 C ATOM 323 C GLY X 18 52.614 6.789 4.438 1.00 0.00 C ATOM 324 O GLY X 18 53.766 6.586 4.797 1.00 0.00 O ATOM 0 H GLY X 18 50.521 7.988 2.387 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.770 7.694 2.514 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.745 8.833 3.845 1.00 0.00 H new ATOM 328 N ARG X 19 51.502 6.179 4.931 1.00 0.00 N ATOM 329 CA ARG X 19 51.497 5.193 5.987 1.00 0.00 C ATOM 330 C ARG X 19 50.301 5.489 6.884 1.00 0.00 C ATOM 331 O ARG X 19 49.658 4.592 7.428 1.00 0.00 O ATOM 332 CB ARG X 19 52.645 5.499 6.915 1.00 0.00 C ATOM 333 CG ARG X 19 52.647 4.633 8.200 1.00 0.00 C ATOM 334 CD ARG X 19 52.420 3.156 7.855 1.00 0.00 C ATOM 335 NE ARG X 19 52.856 2.309 9.001 1.00 0.00 N ATOM 336 CZ ARG X 19 53.004 1.022 8.843 1.00 0.00 C ATOM 337 NH1 ARG X 19 52.452 0.193 9.685 1.00 0.00 N ATOM 338 NH2 ARG X 19 53.703 0.563 7.841 1.00 0.00 N ATOM 0 H ARG X 19 50.568 6.383 4.577 1.00 0.00 H new ATOM 0 HA ARG X 19 51.515 4.195 5.549 1.00 0.00 H new ATOM 0 HB2 ARG X 19 53.584 5.347 6.382 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.605 6.552 7.195 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.597 4.748 8.722 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.867 4.978 8.879 1.00 0.00 H new ATOM 0 HD2 ARG X 19 51.367 2.979 7.638 1.00 0.00 H new ATOM 0 HD3 ARG X 19 52.979 2.890 6.958 1.00 0.00 H new ATOM 0 HE ARG X 19 53.039 2.735 9.909 1.00 0.00 H new ATOM 0 HH11 ARG X 19 51.904 0.550 10.468 1.00 0.00 H new ATOM 0 HH12 ARG X 19 52.568 -0.813 9.561 1.00 0.00 H new ATOM 0 HH21 ARG X 19 54.134 1.210 7.181 1.00 0.00 H new ATOM 0 HH22 ARG X 19 53.818 -0.443 7.718 1.00 0.00 H new ATOM 352 N LYS X 20 50.104 6.810 7.116 1.00 0.00 N ATOM 353 CA LYS X 20 49.086 7.260 8.058 1.00 0.00 C ATOM 354 C LYS X 20 49.169 8.744 7.939 1.00 0.00 C ATOM 355 O LYS X 20 48.898 9.486 8.872 1.00 0.00 O ATOM 356 CB LYS X 20 49.442 6.816 9.493 1.00 0.00 C ATOM 357 CG LYS X 20 48.217 6.971 10.410 1.00 0.00 C ATOM 358 CD LYS X 20 48.538 6.458 11.833 1.00 0.00 C ATOM 359 CE LYS X 20 49.211 7.563 12.659 1.00 0.00 C ATOM 360 NZ LYS X 20 48.294 8.733 12.758 1.00 0.00 N ATOM 0 H LYS X 20 50.632 7.558 6.667 1.00 0.00 H new ATOM 0 HA LYS X 20 48.094 6.858 7.853 1.00 0.00 H new ATOM 0 HB2 LYS X 20 49.775 5.778 9.489 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.269 7.415 9.873 1.00 0.00 H new ATOM 0 HG2 LYS X 20 47.918 8.018 10.453 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.374 6.416 9.998 1.00 0.00 H new ATOM 0 HD2 LYS X 20 47.621 6.134 12.325 1.00 0.00 H new ATOM 0 HD3 LYS X 20 49.193 5.589 11.774 1.00 0.00 H new ATOM 0 HE2 LYS X 20 49.454 7.192 13.655 1.00 0.00 H new ATOM 0 HE3 LYS X 20 50.150 7.861 12.192 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 48.661 9.403 13.464 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 48.231 9.204 11.833 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 47.349 8.410 13.047 1.00 0.00 H new ATOM 374 N ALA X 21 49.625 9.092 6.724 1.00 0.00 N ATOM 375 CA ALA X 21 49.923 10.402 6.240 1.00 0.00 C ATOM 376 C ALA X 21 51.305 10.636 6.408 1.00 0.00 C ATOM 377 O ALA X 21 51.696 11.699 6.101 1.00 0.00 O ATOM 378 CB ALA X 21 49.157 11.487 6.827 1.00 0.00 C ATOM 0 H ALA X 21 49.802 8.383 6.012 1.00 0.00 H new ATOM 0 HA ALA X 21 49.628 10.407 5.191 1.00 0.00 H new ATOM 0 HB1 ALA X 21 49.468 12.433 6.384 1.00 0.00 H new ATOM 0 HB2 ALA X 21 48.096 11.328 6.636 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.331 11.515 7.903 1.00 0.00 H new ATOM 384 N VAL X 22 52.029 9.699 6.892 1.00 0.00 N ATOM 385 CA VAL X 22 53.462 9.898 7.132 1.00 0.00 C ATOM 386 C VAL X 22 54.145 10.715 6.055 1.00 0.00 C ATOM 387 O VAL X 22 55.367 10.813 5.969 1.00 0.00 O ATOM 388 CB VAL X 22 54.256 8.616 7.509 1.00 0.00 C ATOM 389 CG1 VAL X 22 55.769 8.918 7.682 1.00 0.00 C ATOM 390 CG2 VAL X 22 53.700 8.074 8.847 1.00 0.00 C ATOM 0 H VAL X 22 51.680 8.773 7.140 1.00 0.00 H new ATOM 0 HA VAL X 22 53.484 10.502 8.039 1.00 0.00 H new ATOM 0 HB VAL X 22 54.142 7.886 6.708 1.00 0.00 H new ATOM 0 HG11 VAL X 22 56.295 8.001 7.945 1.00 0.00 H new ATOM 0 HG12 VAL X 22 56.171 9.311 6.748 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.905 9.654 8.474 1.00 0.00 H new ATOM 0 HG21 VAL X 22 54.245 7.173 9.129 1.00 0.00 H new ATOM 0 HG22 VAL X 22 53.821 8.829 9.624 1.00 0.00 H new ATOM 0 HG23 VAL X 22 52.642 7.837 8.732 1.00 0.00 H new ATOM 400 N ILE X 23 53.311 11.514 5.431 1.00 0.00 N ATOM 401 CA ILE X 23 53.766 12.580 4.578 1.00 0.00 C ATOM 402 C ILE X 23 53.066 13.752 5.157 1.00 0.00 C ATOM 403 O ILE X 23 53.103 14.900 4.720 1.00 0.00 O ATOM 404 CB ILE X 23 53.592 12.376 3.035 1.00 0.00 C ATOM 405 CG1 ILE X 23 54.986 12.210 2.394 1.00 0.00 C ATOM 406 CG2 ILE X 23 52.912 13.577 2.360 1.00 0.00 C ATOM 407 CD1 ILE X 23 55.734 11.002 3.013 1.00 0.00 C ATOM 0 H ILE X 23 52.296 11.440 5.503 1.00 0.00 H new ATOM 0 HA ILE X 23 54.852 12.677 4.580 1.00 0.00 H new ATOM 0 HB ILE X 23 52.966 11.495 2.892 1.00 0.00 H new ATOM 0 HG12 ILE X 23 54.882 12.067 1.318 1.00 0.00 H new ATOM 0 HG13 ILE X 23 55.569 13.119 2.540 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.815 13.387 1.291 1.00 0.00 H new ATOM 0 HG22 ILE X 23 51.923 13.726 2.794 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.515 14.471 2.516 1.00 0.00 H new ATOM 0 HD11 ILE X 23 56.714 10.903 2.547 1.00 0.00 H new ATOM 0 HD12 ILE X 23 55.856 11.160 4.085 1.00 0.00 H new ATOM 0 HD13 ILE X 23 55.158 10.092 2.844 1.00 0.00 H new ATOM 419 N ALA X 24 52.514 13.355 6.262 1.00 0.00 N ATOM 420 CA ALA X 24 51.817 14.236 7.171 1.00 0.00 C ATOM 421 C ALA X 24 51.624 13.458 8.460 1.00 0.00 C ATOM 422 O ALA X 24 51.911 13.978 9.531 1.00 0.00 O ATOM 423 CB ALA X 24 50.512 14.799 6.569 1.00 0.00 C ATOM 0 H ALA X 24 52.532 12.384 6.572 1.00 0.00 H new ATOM 0 HA ALA X 24 52.399 15.135 7.373 1.00 0.00 H new ATOM 0 HB1 ALA X 24 50.030 15.454 7.294 1.00 0.00 H new ATOM 0 HB2 ALA X 24 50.742 15.365 5.666 1.00 0.00 H new ATOM 0 HB3 ALA X 24 49.841 13.976 6.321 1.00 0.00 H new ATOM 429 N TRP X 25 51.179 12.191 8.373 1.00 0.00 N ATOM 430 CA TRP X 25 51.038 11.389 9.599 1.00 0.00 C ATOM 431 C TRP X 25 49.793 11.828 10.381 1.00 0.00 C ATOM 432 O TRP X 25 48.979 10.978 10.696 1.00 0.00 O ATOM 433 CB TRP X 25 52.338 11.484 10.475 1.00 0.00 C ATOM 434 CG TRP X 25 52.164 12.359 11.694 1.00 0.00 C ATOM 435 CD1 TRP X 25 52.827 13.521 11.921 1.00 0.00 C ATOM 436 CD2 TRP X 25 51.309 12.147 12.858 1.00 0.00 C ATOM 437 NE1 TRP X 25 52.417 14.047 13.133 1.00 0.00 N ATOM 438 CE2 TRP X 25 51.486 13.241 13.753 1.00 0.00 C ATOM 439 CE3 TRP X 25 50.395 11.124 13.224 1.00 0.00 C ATOM 440 CZ2 TRP X 25 50.784 13.321 14.968 1.00 0.00 C ATOM 441 CZ3 TRP X 25 49.687 11.200 14.447 1.00 0.00 C ATOM 442 CH2 TRP X 25 49.881 12.297 15.316 1.00 0.00 C ATOM 443 OXT TRP X 25 49.651 13.019 10.604 1.00 0.00 O ATOM 0 H TRP X 25 50.921 11.718 7.507 1.00 0.00 H new ATOM 0 HA TRP X 25 50.906 10.343 9.324 1.00 0.00 H new ATOM 0 HB2 TRP X 25 52.630 10.483 10.792 1.00 0.00 H new ATOM 0 HB3 TRP X 25 53.152 11.876 9.866 1.00 0.00 H new ATOM 0 HD1 TRP X 25 53.558 13.964 11.261 1.00 0.00 H new ATOM 0 HE1 TRP X 25 52.762 14.925 13.521 1.00 0.00 H new ATOM 0 HE3 TRP X 25 50.239 10.283 12.565 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 50.936 14.161 15.630 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 48.995 10.416 14.717 1.00 0.00 H new ATOM 0 HH2 TRP X 25 49.337 12.351 16.247 1.00 0.00 H new TER 454 TRP X 25