USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 254 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 NoAdj-H: X 24 ALA H : X 24 ALA N : X 20 LYS O :(H bumps) USER MOD Single : X 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -145:sc= -1.36! (180deg=-3.74!) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -7.18! C(o=-7.2!,f=-9.2!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ -161:sc= -0.0251 (180deg=-0.359) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 46.259 2.047 12.191 1.00 0.00 N ATOM 2 CA ALA X 1 46.851 3.143 12.950 1.00 0.00 C ATOM 3 C ALA X 1 47.906 3.863 12.117 1.00 0.00 C ATOM 4 O ALA X 1 49.089 3.526 12.169 1.00 0.00 O ATOM 5 CB ALA X 1 47.477 2.606 14.229 1.00 0.00 C ATOM 0 H1 ALA X 1 45.543 1.568 12.774 1.00 0.00 H new ATOM 0 H2 ALA X 1 45.811 2.423 11.331 1.00 0.00 H new ATOM 0 H3 ALA X 1 47.001 1.368 11.926 1.00 0.00 H new ATOM 0 HA ALA X 1 46.066 3.855 13.205 1.00 0.00 H new ATOM 0 HB1 ALA X 1 47.918 3.429 14.792 1.00 0.00 H new ATOM 0 HB2 ALA X 1 46.710 2.122 14.834 1.00 0.00 H new ATOM 0 HB3 ALA X 1 48.252 1.882 13.978 1.00 0.00 H new ATOM 13 N GLY X 2 47.470 4.857 11.349 1.00 0.00 N ATOM 14 CA GLY X 2 48.381 5.616 10.511 1.00 0.00 C ATOM 15 C GLY X 2 48.826 4.826 9.296 1.00 0.00 C ATOM 16 O GLY X 2 49.330 5.393 8.327 1.00 0.00 O ATOM 0 H GLY X 2 46.495 5.152 11.292 1.00 0.00 H new ATOM 0 HA2 GLY X 2 47.894 6.536 10.187 1.00 0.00 H new ATOM 0 HA3 GLY X 2 49.255 5.906 11.095 1.00 0.00 H new ATOM 20 N LYS X 3 48.639 3.511 9.349 1.00 0.00 N ATOM 21 CA LYS X 3 49.032 2.650 8.238 1.00 0.00 C ATOM 22 C LYS X 3 48.076 2.821 7.061 1.00 0.00 C ATOM 23 O LYS X 3 48.430 2.535 5.917 1.00 0.00 O ATOM 24 CB LYS X 3 49.037 1.185 8.688 1.00 0.00 C ATOM 25 CG LYS X 3 50.007 1.011 9.865 1.00 0.00 C ATOM 26 CD LYS X 3 50.286 -0.479 10.095 1.00 0.00 C ATOM 27 CE LYS X 3 48.976 -1.224 10.382 1.00 0.00 C ATOM 28 NZ LYS X 3 49.285 -2.540 11.010 1.00 0.00 N ATOM 0 H LYS X 3 48.222 3.022 10.141 1.00 0.00 H new ATOM 0 HA LYS X 3 50.035 2.935 7.919 1.00 0.00 H new ATOM 0 HB2 LYS X 3 48.033 0.881 8.983 1.00 0.00 H new ATOM 0 HB3 LYS X 3 49.334 0.541 7.860 1.00 0.00 H new ATOM 0 HG2 LYS X 3 50.939 1.537 9.660 1.00 0.00 H new ATOM 0 HG3 LYS X 3 49.583 1.454 10.766 1.00 0.00 H new ATOM 0 HD2 LYS X 3 50.771 -0.906 9.217 1.00 0.00 H new ATOM 0 HD3 LYS X 3 50.974 -0.603 10.931 1.00 0.00 H new ATOM 0 HE2 LYS X 3 48.345 -0.631 11.044 1.00 0.00 H new ATOM 0 HE3 LYS X 3 48.418 -1.371 9.457 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 48.399 -3.048 11.206 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 49.872 -3.104 10.363 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 49.801 -2.387 11.900 1.00 0.00 H new ATOM 42 N GLU X 4 46.861 3.287 7.348 1.00 0.00 N ATOM 43 CA GLU X 4 45.853 3.495 6.306 1.00 0.00 C ATOM 44 C GLU X 4 44.882 4.600 6.716 1.00 0.00 C ATOM 45 O GLU X 4 43.679 4.501 6.478 1.00 0.00 O ATOM 46 CB GLU X 4 45.071 2.200 6.059 1.00 0.00 C ATOM 47 CG GLU X 4 45.986 1.141 5.432 1.00 0.00 C ATOM 48 CD GLU X 4 45.139 -0.023 4.910 1.00 0.00 C ATOM 49 OE1 GLU X 4 45.005 -1.000 5.629 1.00 0.00 O ATOM 50 OE2 GLU X 4 44.643 0.083 3.801 1.00 0.00 O ATOM 0 H GLU X 4 46.550 3.527 8.289 1.00 0.00 H new ATOM 0 HA GLU X 4 46.365 3.790 5.390 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.663 1.828 6.999 1.00 0.00 H new ATOM 0 HB3 GLU X 4 44.226 2.397 5.400 1.00 0.00 H new ATOM 0 HG2 GLU X 4 46.562 1.579 4.617 1.00 0.00 H new ATOM 0 HG3 GLU X 4 46.702 0.781 6.171 1.00 0.00 H new ATOM 57 N LYS X 5 45.417 5.657 7.333 1.00 0.00 N ATOM 58 CA LYS X 5 44.599 6.792 7.780 1.00 0.00 C ATOM 59 C LYS X 5 45.221 8.102 7.303 1.00 0.00 C ATOM 60 O LYS X 5 44.514 9.024 6.895 1.00 0.00 O ATOM 61 CB LYS X 5 44.505 6.810 9.311 1.00 0.00 C ATOM 62 CG LYS X 5 43.972 5.466 9.841 1.00 0.00 C ATOM 63 CD LYS X 5 42.453 5.365 9.630 1.00 0.00 C ATOM 64 CE LYS X 5 41.914 4.153 10.394 1.00 0.00 C ATOM 65 NZ LYS X 5 40.489 3.925 10.020 1.00 0.00 N ATOM 0 H LYS X 5 46.412 5.752 7.535 1.00 0.00 H new ATOM 0 HA LYS X 5 43.600 6.685 7.358 1.00 0.00 H new ATOM 0 HB2 LYS X 5 45.488 7.011 9.738 1.00 0.00 H new ATOM 0 HB3 LYS X 5 43.848 7.619 9.630 1.00 0.00 H new ATOM 0 HG2 LYS X 5 44.471 4.643 9.329 1.00 0.00 H new ATOM 0 HG3 LYS X 5 44.204 5.369 10.902 1.00 0.00 H new ATOM 0 HD2 LYS X 5 41.965 6.275 9.978 1.00 0.00 H new ATOM 0 HD3 LYS X 5 42.228 5.269 8.568 1.00 0.00 H new ATOM 0 HE2 LYS X 5 42.508 3.269 10.162 1.00 0.00 H new ATOM 0 HE3 LYS X 5 41.997 4.320 11.468 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.121 3.102 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 39.927 4.766 10.263 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 40.423 3.748 8.997 1.00 0.00 H new ATOM 79 N ILE X 6 46.546 8.174 7.360 1.00 0.00 N ATOM 80 CA ILE X 6 47.264 9.374 6.937 1.00 0.00 C ATOM 81 C ILE X 6 48.771 9.117 6.971 1.00 0.00 C ATOM 82 O ILE X 6 49.401 9.215 8.021 1.00 0.00 O ATOM 83 CB ILE X 6 46.907 10.579 7.853 1.00 0.00 C ATOM 84 CG1 ILE X 6 47.737 11.808 7.450 1.00 0.00 C ATOM 85 CG2 ILE X 6 47.157 10.236 9.340 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.256 13.027 8.237 1.00 0.00 C ATOM 0 H ILE X 6 47.145 7.419 7.694 1.00 0.00 H new ATOM 0 HA ILE X 6 46.965 9.617 5.917 1.00 0.00 H new ATOM 0 HB ILE X 6 45.848 10.803 7.727 1.00 0.00 H new ATOM 0 HG12 ILE X 6 48.794 11.628 7.648 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.640 11.991 6.380 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.900 11.095 9.960 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.540 9.384 9.626 1.00 0.00 H new ATOM 0 HG23 ILE X 6 48.208 9.987 9.484 1.00 0.00 H new ATOM 0 HD11 ILE X 6 47.844 13.899 7.952 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.204 13.211 8.017 1.00 0.00 H new ATOM 0 HD13 ILE X 6 47.376 12.842 9.304 1.00 0.00 H new ATOM 98 N ARG X 7 49.342 8.776 5.813 1.00 0.00 N ATOM 99 CA ARG X 7 50.777 8.493 5.717 1.00 0.00 C ATOM 100 C ARG X 7 51.040 8.128 4.280 1.00 0.00 C ATOM 101 O ARG X 7 52.163 8.177 3.790 1.00 0.00 O ATOM 102 CB ARG X 7 51.170 7.326 6.638 1.00 0.00 C ATOM 103 CG ARG X 7 52.619 6.903 6.359 1.00 0.00 C ATOM 104 CD ARG X 7 53.106 5.966 7.467 1.00 0.00 C ATOM 105 NE ARG X 7 53.116 6.697 8.766 1.00 0.00 N ATOM 106 CZ ARG X 7 54.000 7.633 8.980 1.00 0.00 C ATOM 107 NH1 ARG X 7 53.647 8.888 8.924 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.236 7.314 9.250 1.00 0.00 N ATOM 0 H ARG X 7 48.835 8.689 4.932 1.00 0.00 H new ATOM 0 HA ARG X 7 51.364 9.358 6.027 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.064 7.623 7.681 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.499 6.483 6.477 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.682 6.403 5.393 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.261 7.782 6.305 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.455 5.094 7.533 1.00 0.00 H new ATOM 0 HD3 ARG X 7 54.106 5.600 7.235 1.00 0.00 H new ATOM 0 HE ARG X 7 52.433 6.466 9.487 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.681 9.137 8.713 1.00 0.00 H new ATOM 0 HH12 ARG X 7 54.337 9.620 9.091 1.00 0.00 H new ATOM 0 HH21 ARG X 7 55.512 6.333 9.294 1.00 0.00 H new ATOM 0 HH22 ARG X 7 55.927 8.046 9.417 1.00 0.00 H new ATOM 122 N LYS X 8 49.927 7.789 3.649 1.00 0.00 N ATOM 123 CA LYS X 8 49.821 7.418 2.260 1.00 0.00 C ATOM 124 C LYS X 8 48.803 6.318 2.121 1.00 0.00 C ATOM 125 O LYS X 8 49.099 5.247 1.595 1.00 0.00 O ATOM 126 CB LYS X 8 51.126 6.980 1.604 1.00 0.00 C ATOM 127 CG LYS X 8 51.725 5.728 2.304 1.00 0.00 C ATOM 128 CD LYS X 8 53.259 5.754 2.222 1.00 0.00 C ATOM 129 CE LYS X 8 53.823 4.519 2.926 1.00 0.00 C ATOM 130 NZ LYS X 8 55.310 4.521 2.817 1.00 0.00 N ATOM 0 H LYS X 8 49.026 7.766 4.126 1.00 0.00 H new ATOM 0 HA LYS X 8 49.520 8.324 1.735 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.949 6.759 0.551 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.845 7.798 1.642 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.410 5.701 3.347 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.344 4.822 1.832 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.579 5.771 1.180 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.644 6.661 2.688 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.524 4.517 3.974 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.416 3.613 2.477 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 55.694 3.681 3.296 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 55.585 4.504 1.814 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 55.690 5.379 3.265 1.00 0.00 H new ATOM 144 N LYS X 9 47.559 6.600 2.519 1.00 0.00 N ATOM 145 CA LYS X 9 46.493 5.617 2.339 1.00 0.00 C ATOM 146 C LYS X 9 46.536 5.181 0.878 1.00 0.00 C ATOM 147 O LYS X 9 45.982 4.162 0.472 1.00 0.00 O ATOM 148 CB LYS X 9 45.128 6.240 2.669 1.00 0.00 C ATOM 149 CG LYS X 9 44.065 5.136 2.816 1.00 0.00 C ATOM 150 CD LYS X 9 42.659 5.737 2.681 1.00 0.00 C ATOM 151 CE LYS X 9 42.483 6.877 3.685 1.00 0.00 C ATOM 152 NZ LYS X 9 42.979 6.446 5.021 1.00 0.00 N ATOM 0 H LYS X 9 47.272 7.476 2.956 1.00 0.00 H new ATOM 0 HA LYS X 9 46.633 4.766 3.005 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.196 6.816 3.592 1.00 0.00 H new ATOM 0 HB3 LYS X 9 44.836 6.934 1.881 1.00 0.00 H new ATOM 0 HG2 LYS X 9 44.217 4.371 2.055 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.169 4.647 3.785 1.00 0.00 H new ATOM 0 HD2 LYS X 9 42.508 6.107 1.667 1.00 0.00 H new ATOM 0 HD3 LYS X 9 41.907 4.968 2.855 1.00 0.00 H new ATOM 0 HE2 LYS X 9 43.030 7.758 3.350 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.432 7.159 3.750 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 42.389 6.871 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 42.931 5.410 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 43.964 6.756 5.142 1.00 0.00 H new ATOM 166 N LEU X 10 47.236 6.043 0.148 1.00 0.00 N ATOM 167 CA LEU X 10 47.501 5.986 -1.265 1.00 0.00 C ATOM 168 C LEU X 10 47.365 7.429 -1.700 1.00 0.00 C ATOM 169 O LEU X 10 46.714 7.702 -2.701 1.00 0.00 O ATOM 170 CB LEU X 10 46.500 5.078 -2.027 1.00 0.00 C ATOM 171 CG LEU X 10 46.992 3.603 -2.019 1.00 0.00 C ATOM 172 CD1 LEU X 10 45.797 2.650 -2.145 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.943 3.358 -3.200 1.00 0.00 C ATOM 0 H LEU X 10 47.663 6.864 0.576 1.00 0.00 H new ATOM 0 HA LEU X 10 48.478 5.553 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU X 10 45.516 5.142 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU X 10 46.392 5.427 -3.054 1.00 0.00 H new ATOM 0 HG LEU X 10 47.514 3.419 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU X 10 46.151 1.619 -2.139 1.00 0.00 H new ATOM 0 HD12 LEU X 10 45.118 2.805 -1.307 1.00 0.00 H new ATOM 0 HD13 LEU X 10 45.271 2.847 -3.079 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.282 2.322 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.420 3.555 -4.136 1.00 0.00 H new ATOM 0 HD23 LEU X 10 48.803 4.022 -3.118 1.00 0.00 H new ATOM 185 N LYS X 11 47.956 8.362 -0.885 1.00 0.00 N ATOM 186 CA LYS X 11 47.855 9.798 -1.149 1.00 0.00 C ATOM 187 C LYS X 11 47.890 10.522 0.097 1.00 0.00 C ATOM 188 O LYS X 11 48.687 11.420 0.126 1.00 0.00 O ATOM 189 CB LYS X 11 46.585 10.225 -1.926 1.00 0.00 C ATOM 190 CG LYS X 11 45.313 9.795 -1.157 1.00 0.00 C ATOM 191 CD LYS X 11 44.105 9.720 -2.104 1.00 0.00 C ATOM 192 CE LYS X 11 43.708 11.130 -2.548 1.00 0.00 C ATOM 193 NZ LYS X 11 42.462 11.060 -3.362 1.00 0.00 N ATOM 0 H LYS X 11 48.497 8.126 -0.053 1.00 0.00 H new ATOM 0 HA LYS X 11 48.707 10.036 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.584 11.306 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.588 9.773 -2.918 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.476 8.824 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.109 10.505 -0.355 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.350 9.110 -2.974 1.00 0.00 H new ATOM 0 HD3 LYS X 11 43.267 9.237 -1.602 1.00 0.00 H new ATOM 0 HE2 LYS X 11 43.551 11.767 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS X 11 44.512 11.579 -3.131 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 42.191 12.017 -3.665 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 42.627 10.466 -4.200 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 41.697 10.648 -2.791 1.00 0.00 H new ATOM 207 N ASN X 12 47.094 10.196 1.135 1.00 0.00 N ATOM 208 CA ASN X 12 47.203 11.000 2.361 1.00 0.00 C ATOM 209 C ASN X 12 47.159 12.468 1.947 1.00 0.00 C ATOM 210 O ASN X 12 46.214 13.238 2.121 1.00 0.00 O ATOM 211 CB ASN X 12 48.611 10.716 2.959 1.00 0.00 C ATOM 212 CG ASN X 12 48.915 11.673 4.121 1.00 0.00 C ATOM 213 OD1 ASN X 12 48.322 12.726 4.242 1.00 0.00 O ATOM 214 ND2 ASN X 12 49.829 11.342 4.991 1.00 0.00 N ATOM 0 H ASN X 12 46.414 9.436 1.153 1.00 0.00 H new ATOM 0 HA ASN X 12 46.411 10.770 3.073 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.661 9.685 3.309 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.369 10.826 2.184 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.043 11.966 5.769 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.330 10.459 4.894 1.00 0.00 H new ATOM 221 N GLU X 13 48.283 12.707 1.368 1.00 0.00 N ATOM 222 CA GLU X 13 48.796 13.847 0.777 1.00 0.00 C ATOM 223 C GLU X 13 50.237 13.661 1.126 1.00 0.00 C ATOM 224 O GLU X 13 50.778 14.426 1.926 1.00 0.00 O ATOM 225 CB GLU X 13 48.190 15.149 1.344 1.00 0.00 C ATOM 226 CG GLU X 13 47.034 15.616 0.452 1.00 0.00 C ATOM 227 CD GLU X 13 46.267 16.739 1.153 1.00 0.00 C ATOM 228 OE1 GLU X 13 45.051 16.656 1.205 1.00 0.00 O ATOM 229 OE2 GLU X 13 46.908 17.664 1.624 1.00 0.00 O ATOM 0 H GLU X 13 48.967 11.953 1.301 1.00 0.00 H new ATOM 0 HA GLU X 13 48.588 13.956 -0.287 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.833 14.982 2.360 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.955 15.923 1.398 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.419 15.967 -0.505 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.365 14.782 0.240 1.00 0.00 H new ATOM 236 N ILE X 14 50.877 12.605 0.528 1.00 0.00 N ATOM 237 CA ILE X 14 52.319 12.376 0.859 1.00 0.00 C ATOM 238 C ILE X 14 52.727 11.215 0.048 1.00 0.00 C ATOM 239 O ILE X 14 53.406 10.282 0.474 1.00 0.00 O ATOM 240 CB ILE X 14 52.565 12.113 2.396 1.00 0.00 C ATOM 241 CG1 ILE X 14 54.020 12.486 2.752 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.295 10.633 2.805 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.242 12.332 4.260 1.00 0.00 C ATOM 0 H ILE X 14 50.458 11.949 -0.132 1.00 0.00 H new ATOM 0 HA ILE X 14 52.908 13.265 0.635 1.00 0.00 H new ATOM 0 HB ILE X 14 51.860 12.735 2.948 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.713 11.846 2.206 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.227 13.512 2.448 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.480 10.511 3.872 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.258 10.378 2.585 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.958 9.974 2.244 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.271 12.597 4.505 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.560 12.991 4.797 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.054 11.299 4.552 1.00 0.00 H new ATOM 255 N LYS X 15 52.096 11.222 -1.084 1.00 0.00 N ATOM 256 CA LYS X 15 52.114 10.125 -1.985 1.00 0.00 C ATOM 257 C LYS X 15 51.508 10.500 -3.264 1.00 0.00 C ATOM 258 O LYS X 15 51.620 9.818 -4.236 1.00 0.00 O ATOM 259 CB LYS X 15 51.140 9.316 -1.273 1.00 0.00 C ATOM 260 CG LYS X 15 50.585 8.124 -2.089 1.00 0.00 C ATOM 261 CD LYS X 15 51.743 7.267 -2.618 1.00 0.00 C ATOM 262 CE LYS X 15 51.182 5.997 -3.261 1.00 0.00 C ATOM 263 NZ LYS X 15 52.283 5.255 -3.939 1.00 0.00 N ATOM 0 H LYS X 15 51.542 12.013 -1.411 1.00 0.00 H new ATOM 0 HA LYS X 15 53.094 9.704 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.599 8.935 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.309 9.952 -0.970 1.00 0.00 H new ATOM 0 HG2 LYS X 15 49.929 7.518 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS X 15 49.983 8.490 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.324 7.831 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.420 7.007 -1.804 1.00 0.00 H new ATOM 0 HE2 LYS X 15 50.718 5.367 -2.502 1.00 0.00 H new ATOM 0 HE3 LYS X 15 50.405 6.254 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 51.902 4.392 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 52.707 5.857 -4.674 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 53.010 4.998 -3.241 1.00 0.00 H new ATOM 277 N LYS X 16 50.825 11.555 -3.102 1.00 0.00 N ATOM 278 CA LYS X 16 50.020 12.291 -4.012 1.00 0.00 C ATOM 279 C LYS X 16 50.501 13.630 -3.703 1.00 0.00 C ATOM 280 O LYS X 16 50.798 14.429 -4.519 1.00 0.00 O ATOM 281 CB LYS X 16 48.778 12.160 -3.376 1.00 0.00 C ATOM 282 CG LYS X 16 47.700 13.232 -3.738 1.00 0.00 C ATOM 283 CD LYS X 16 46.813 12.713 -4.877 1.00 0.00 C ATOM 284 CE LYS X 16 45.702 13.724 -5.159 1.00 0.00 C ATOM 285 NZ LYS X 16 44.818 13.205 -6.242 1.00 0.00 N ATOM 0 H LYS X 16 50.809 12.000 -2.184 1.00 0.00 H new ATOM 0 HA LYS X 16 50.011 12.041 -5.073 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.375 11.175 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.940 12.188 -2.299 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.090 13.457 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.184 14.162 -4.037 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.411 12.554 -5.774 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.382 11.749 -4.606 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.120 13.902 -4.255 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.133 14.681 -5.454 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.062 13.894 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.378 13.057 -7.106 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.396 12.302 -5.943 1.00 0.00 H new ATOM 299 N LYS X 17 50.779 13.738 -2.395 1.00 0.00 N ATOM 300 CA LYS X 17 51.525 14.921 -2.029 1.00 0.00 C ATOM 301 C LYS X 17 52.859 14.311 -2.095 1.00 0.00 C ATOM 302 O LYS X 17 53.878 14.916 -1.766 1.00 0.00 O ATOM 303 CB LYS X 17 51.247 15.621 -0.702 1.00 0.00 C ATOM 304 CG LYS X 17 51.649 17.122 -0.774 1.00 0.00 C ATOM 305 CD LYS X 17 50.515 17.965 -1.382 1.00 0.00 C ATOM 306 CE LYS X 17 50.889 19.447 -1.307 1.00 0.00 C ATOM 307 NZ LYS X 17 50.829 19.904 0.110 1.00 0.00 N ATOM 0 H LYS X 17 50.525 13.089 -1.651 1.00 0.00 H new ATOM 0 HA LYS X 17 51.292 15.778 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.189 15.535 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.802 15.129 0.097 1.00 0.00 H new ATOM 0 HG2 LYS X 17 51.884 17.488 0.225 1.00 0.00 H new ATOM 0 HG3 LYS X 17 52.552 17.232 -1.375 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.345 17.673 -2.418 1.00 0.00 H new ATOM 0 HD3 LYS X 17 49.584 17.785 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS X 17 51.891 19.601 -1.708 1.00 0.00 H new ATOM 0 HE3 LYS X 17 50.207 20.037 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 50.762 20.941 0.138 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 49.995 19.490 0.573 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 51.689 19.599 0.610 1.00 0.00 H new ATOM 321 N TRP X 18 52.844 13.073 -2.707 1.00 0.00 N ATOM 322 CA TRP X 18 54.150 12.445 -2.976 1.00 0.00 C ATOM 323 C TRP X 18 54.033 11.479 -4.117 1.00 0.00 C ATOM 324 O TRP X 18 54.933 10.677 -4.355 1.00 0.00 O ATOM 325 CB TRP X 18 54.891 11.863 -1.739 1.00 0.00 C ATOM 326 CG TRP X 18 56.382 11.940 -1.927 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.144 13.006 -1.594 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.294 10.933 -2.461 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.464 12.733 -1.906 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.614 11.471 -2.441 1.00 0.00 C ATOM 331 CE3 TRP X 18 57.113 9.618 -2.966 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.717 10.732 -2.905 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.222 8.871 -3.432 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.519 9.428 -3.402 1.00 0.00 C ATOM 0 H TRP X 18 52.017 12.549 -2.992 1.00 0.00 H new ATOM 0 HA TRP X 18 54.817 13.255 -3.273 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.603 12.415 -0.844 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.592 10.826 -1.584 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.781 13.923 -1.155 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.233 13.386 -1.758 1.00 0.00 H new ATOM 0 HE3 TRP X 18 56.124 9.185 -2.995 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.708 11.160 -2.881 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 58.075 7.871 -3.812 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.361 8.854 -3.760 1.00 0.00 H new ATOM 345 N ARG X 19 52.956 11.653 -4.931 1.00 0.00 N ATOM 346 CA ARG X 19 52.834 10.852 -6.157 1.00 0.00 C ATOM 347 C ARG X 19 53.447 11.678 -7.151 1.00 0.00 C ATOM 348 O ARG X 19 52.872 11.881 -8.208 1.00 0.00 O ATOM 349 CB ARG X 19 51.399 10.431 -6.666 1.00 0.00 C ATOM 350 CG ARG X 19 51.546 9.345 -7.742 1.00 0.00 C ATOM 351 CD ARG X 19 50.207 9.139 -8.455 1.00 0.00 C ATOM 352 NE ARG X 19 49.192 8.661 -7.475 1.00 0.00 N ATOM 353 CZ ARG X 19 47.946 8.528 -7.839 1.00 0.00 C ATOM 354 NH1 ARG X 19 47.616 8.651 -9.095 1.00 0.00 N ATOM 355 NH2 ARG X 19 47.030 8.274 -6.945 1.00 0.00 N ATOM 0 H ARG X 19 52.197 12.313 -4.763 1.00 0.00 H new ATOM 0 HA ARG X 19 53.284 9.881 -5.950 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.800 10.059 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.876 11.296 -7.074 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.311 9.634 -8.462 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.874 8.411 -7.287 1.00 0.00 H new ATOM 0 HD2 ARG X 19 49.877 10.073 -8.910 1.00 0.00 H new ATOM 0 HD3 ARG X 19 50.320 8.414 -9.261 1.00 0.00 H new ATOM 0 HE ARG X 19 49.471 8.438 -6.520 1.00 0.00 H new ATOM 0 HH11 ARG X 19 48.332 8.851 -9.793 1.00 0.00 H new ATOM 0 HH12 ARG X 19 46.642 8.547 -9.379 1.00 0.00 H new ATOM 0 HH21 ARG X 19 47.288 8.180 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG X 19 46.056 8.170 -7.228 1.00 0.00 H new ATOM 369 N LYS X 20 54.546 12.298 -6.675 1.00 0.00 N ATOM 370 CA LYS X 20 55.239 13.362 -7.366 1.00 0.00 C ATOM 371 C LYS X 20 54.888 14.478 -6.576 1.00 0.00 C ATOM 372 O LYS X 20 54.839 15.529 -7.051 1.00 0.00 O ATOM 373 CB LYS X 20 54.599 13.691 -8.636 1.00 0.00 C ATOM 374 CG LYS X 20 54.702 12.547 -9.706 1.00 0.00 C ATOM 375 CD LYS X 20 55.796 12.876 -10.750 1.00 0.00 C ATOM 376 CE LYS X 20 55.242 13.809 -11.838 1.00 0.00 C ATOM 377 NZ LYS X 20 56.287 14.030 -12.877 1.00 0.00 N ATOM 0 H LYS X 20 54.971 12.055 -5.780 1.00 0.00 H new ATOM 0 HA LYS X 20 56.289 13.110 -7.517 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.548 13.915 -8.456 1.00 0.00 H new ATOM 0 HB3 LYS X 20 55.054 14.596 -9.039 1.00 0.00 H new ATOM 0 HG2 LYS X 20 54.933 11.602 -9.215 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.741 12.421 -10.205 1.00 0.00 H new ATOM 0 HD2 LYS X 20 56.646 13.348 -10.257 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.161 11.955 -11.204 1.00 0.00 H new ATOM 0 HE2 LYS X 20 54.351 13.372 -12.289 1.00 0.00 H new ATOM 0 HE3 LYS X 20 54.942 14.761 -11.399 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 55.915 14.661 -13.615 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 57.125 14.464 -12.440 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 56.552 13.119 -13.302 1.00 0.00 H new ATOM 391 N ALA X 21 54.435 14.251 -5.452 1.00 0.00 N ATOM 392 CA ALA X 21 53.829 15.294 -4.782 1.00 0.00 C ATOM 393 C ALA X 21 52.691 15.527 -5.576 1.00 0.00 C ATOM 394 O ALA X 21 52.376 16.660 -5.956 1.00 0.00 O ATOM 395 CB ALA X 21 54.670 16.533 -4.450 1.00 0.00 C ATOM 0 H ALA X 21 54.465 13.356 -4.963 1.00 0.00 H new ATOM 0 HA ALA X 21 53.608 15.024 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.053 17.262 -3.924 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.509 16.244 -3.817 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.047 16.975 -5.372 1.00 0.00 H new ATOM 401 N VAL X 22 52.195 14.304 -6.031 1.00 0.00 N ATOM 402 CA VAL X 22 51.242 14.332 -7.114 1.00 0.00 C ATOM 403 C VAL X 22 51.719 15.403 -8.052 1.00 0.00 C ATOM 404 O VAL X 22 51.030 15.822 -8.979 1.00 0.00 O ATOM 405 CB VAL X 22 49.704 14.517 -6.834 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.388 15.974 -6.442 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.892 14.146 -8.100 1.00 0.00 C ATOM 0 H VAL X 22 52.443 13.383 -5.669 1.00 0.00 H new ATOM 0 HA VAL X 22 51.241 13.311 -7.496 1.00 0.00 H new ATOM 0 HB VAL X 22 49.428 13.861 -6.008 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.319 16.076 -6.254 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.942 16.237 -5.541 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.679 16.640 -7.254 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.828 14.276 -7.901 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.188 14.794 -8.925 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.087 13.107 -8.366 1.00 0.00 H new ATOM 417 N ILE X 23 52.976 15.838 -7.793 1.00 0.00 N ATOM 418 CA ILE X 23 53.506 16.900 -8.724 1.00 0.00 C ATOM 419 C ILE X 23 54.999 17.180 -8.585 1.00 0.00 C ATOM 420 O ILE X 23 55.644 17.623 -9.535 1.00 0.00 O ATOM 421 CB ILE X 23 52.689 18.241 -8.619 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.688 18.958 -9.987 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.281 19.190 -7.566 1.00 0.00 C ATOM 424 CD1 ILE X 23 51.918 20.284 -9.895 1.00 0.00 C ATOM 0 H ILE X 23 53.592 15.525 -7.043 1.00 0.00 H new ATOM 0 HA ILE X 23 53.367 16.475 -9.718 1.00 0.00 H new ATOM 0 HB ILE X 23 51.673 17.983 -8.319 1.00 0.00 H new ATOM 0 HG12 ILE X 23 53.713 19.146 -10.307 1.00 0.00 H new ATOM 0 HG13 ILE X 23 52.232 18.316 -10.741 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.688 20.104 -7.525 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.268 18.705 -6.590 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.308 19.436 -7.835 1.00 0.00 H new ATOM 0 HD11 ILE X 23 51.926 20.778 -10.867 1.00 0.00 H new ATOM 0 HD12 ILE X 23 50.888 20.087 -9.597 1.00 0.00 H new ATOM 0 HD13 ILE X 23 52.392 20.930 -9.156 1.00 0.00 H new ATOM 436 N ALA X 24 55.552 16.905 -7.394 1.00 0.00 N ATOM 437 CA ALA X 24 56.957 17.115 -7.154 1.00 0.00 C ATOM 438 C ALA X 24 57.666 16.100 -6.363 1.00 0.00 C ATOM 439 O ALA X 24 58.844 16.203 -6.026 1.00 0.00 O ATOM 440 CB ALA X 24 57.042 18.356 -6.440 1.00 0.00 C ATOM 0 HA ALA X 24 57.443 17.083 -8.129 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.086 18.580 -6.223 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.618 19.155 -7.048 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.486 18.277 -5.506 1.00 0.00 H new ATOM 446 N TRP X 25 56.909 15.235 -6.048 1.00 0.00 N ATOM 447 CA TRP X 25 57.355 14.094 -5.163 1.00 0.00 C ATOM 448 C TRP X 25 58.016 14.663 -3.901 1.00 0.00 C ATOM 449 O TRP X 25 59.233 14.731 -3.884 1.00 0.00 O ATOM 450 CB TRP X 25 58.371 13.106 -5.849 1.00 0.00 C ATOM 451 CG TRP X 25 59.326 13.805 -6.771 1.00 0.00 C ATOM 452 CD1 TRP X 25 59.053 14.194 -8.042 1.00 0.00 C ATOM 453 CD2 TRP X 25 60.710 14.191 -6.517 1.00 0.00 C ATOM 454 NE1 TRP X 25 60.173 14.804 -8.578 1.00 0.00 N ATOM 455 CE2 TRP X 25 61.222 14.827 -7.684 1.00 0.00 C ATOM 456 CE3 TRP X 25 61.569 14.058 -5.395 1.00 0.00 C ATOM 457 CZ2 TRP X 25 62.540 15.316 -7.739 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.896 14.547 -5.447 1.00 0.00 C ATOM 459 CH2 TRP X 25 63.379 15.175 -6.617 1.00 0.00 C ATOM 460 OXT TRP X 25 57.302 15.195 -3.071 1.00 0.00 O ATOM 0 H TRP X 25 55.932 15.193 -6.338 1.00 0.00 H new ATOM 0 HA TRP X 25 56.457 13.521 -4.935 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.935 12.579 -5.079 1.00 0.00 H new ATOM 0 HB3 TRP X 25 57.817 12.353 -6.409 1.00 0.00 H new ATOM 0 HD1 TRP X 25 58.112 14.050 -8.553 1.00 0.00 H new ATOM 0 HE1 TRP X 25 60.217 15.190 -9.521 1.00 0.00 H new ATOM 0 HE3 TRP X 25 61.208 13.581 -4.496 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 62.905 15.796 -8.635 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 63.542 14.440 -4.589 1.00 0.00 H new ATOM 0 HH2 TRP X 25 64.392 15.547 -6.651 1.00 0.00 H new TER 471 TRP X 25