USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 224 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 23 ILE H : X 23 ILE N : X 21 ALA O :(H bumps) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= -2.21 (180deg=-2.21) USER MOD Single : X 9 LYS NZ :NH3+ -161:sc=-0.00942 (180deg=-0.184) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -0.397 K(o=-0.4,f=-1.4) 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N GLU X 4 46.133 14.137 -6.984 1.00 0.00 N ATOM 43 CA GLU X 4 46.885 13.227 -7.816 1.00 0.00 C ATOM 44 C GLU X 4 48.222 13.868 -8.028 1.00 0.00 C ATOM 45 O GLU X 4 48.784 13.899 -9.124 1.00 0.00 O ATOM 46 CB GLU X 4 46.199 12.934 -9.141 1.00 0.00 C ATOM 47 CG GLU X 4 44.703 12.711 -8.910 1.00 0.00 C ATOM 48 CD GLU X 4 44.029 12.362 -10.238 1.00 0.00 C ATOM 49 OE1 GLU X 4 43.057 13.017 -10.577 1.00 0.00 O ATOM 50 OE2 GLU X 4 44.496 11.444 -10.893 1.00 0.00 O ATOM 0 HA GLU X 4 46.974 12.257 -7.326 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.350 13.764 -9.831 1.00 0.00 H new ATOM 0 HB3 GLU X 4 46.641 12.051 -9.603 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.551 11.907 -8.190 1.00 0.00 H new ATOM 0 HG3 GLU X 4 44.252 13.608 -8.486 1.00 0.00 H new ATOM 57 N LYS X 5 48.710 14.357 -6.904 1.00 0.00 N ATOM 58 CA LYS X 5 49.991 15.001 -6.790 1.00 0.00 C ATOM 59 C LYS X 5 51.065 14.036 -7.219 1.00 0.00 C ATOM 60 O LYS X 5 52.243 14.210 -6.921 1.00 0.00 O ATOM 61 CB LYS X 5 50.170 15.323 -5.301 1.00 0.00 C ATOM 62 CG LYS X 5 51.488 16.068 -4.978 1.00 0.00 C ATOM 63 CD LYS X 5 51.793 17.154 -6.021 1.00 0.00 C ATOM 64 CE LYS X 5 52.871 18.100 -5.480 1.00 0.00 C ATOM 65 NZ LYS X 5 53.307 19.028 -6.563 1.00 0.00 N ATOM 0 H LYS X 5 48.204 14.312 -6.020 1.00 0.00 H new ATOM 0 HA LYS X 5 50.053 15.896 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS X 5 49.329 15.930 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS X 5 50.139 14.394 -4.732 1.00 0.00 H new ATOM 0 HG2 LYS X 5 51.418 16.522 -3.989 1.00 0.00 H new ATOM 0 HG3 LYS X 5 52.311 15.354 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS X 5 52.131 16.695 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS X 5 50.887 17.714 -6.253 1.00 0.00 H new ATOM 0 HE2 LYS X 5 52.481 18.668 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS X 5 53.722 17.527 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 54.038 19.670 -6.196 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 53.695 18.478 -7.356 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 52.492 19.584 -6.893 1.00 0.00 H new ATOM 79 N ILE X 6 50.624 12.960 -7.833 1.00 0.00 N ATOM 80 CA ILE X 6 51.491 11.905 -8.189 1.00 0.00 C ATOM 81 C ILE X 6 51.840 11.291 -6.887 1.00 0.00 C ATOM 82 O ILE X 6 52.821 10.579 -6.764 1.00 0.00 O ATOM 83 CB ILE X 6 52.757 12.342 -8.983 1.00 0.00 C ATOM 84 CG1 ILE X 6 52.366 13.389 -10.051 1.00 0.00 C ATOM 85 CG2 ILE X 6 53.380 11.116 -9.680 1.00 0.00 C ATOM 86 CD1 ILE X 6 53.546 13.652 -10.996 1.00 0.00 C ATOM 0 H ILE X 6 49.649 12.810 -8.091 1.00 0.00 H new ATOM 0 HA ILE X 6 51.006 11.219 -8.883 1.00 0.00 H new ATOM 0 HB ILE X 6 53.479 12.777 -8.292 1.00 0.00 H new ATOM 0 HG12 ILE X 6 51.507 13.034 -10.621 1.00 0.00 H new ATOM 0 HG13 ILE X 6 52.065 14.318 -9.566 1.00 0.00 H new ATOM 0 HG21 ILE X 6 54.266 11.424 -10.235 1.00 0.00 H new ATOM 0 HG22 ILE X 6 53.660 10.375 -8.931 1.00 0.00 H new ATOM 0 HG23 ILE X 6 52.655 10.680 -10.367 1.00 0.00 H new ATOM 0 HD11 ILE X 6 53.256 14.391 -11.743 1.00 0.00 H new ATOM 0 HD12 ILE X 6 54.394 14.028 -10.423 1.00 0.00 H new ATOM 0 HD13 ILE X 6 53.827 12.724 -11.494 1.00 0.00 H new ATOM 98 N ARG X 7 50.975 11.554 -5.876 1.00 0.00 N ATOM 99 CA ARG X 7 51.213 10.961 -4.596 1.00 0.00 C ATOM 100 C ARG X 7 50.002 10.925 -3.749 1.00 0.00 C ATOM 101 O ARG X 7 49.885 10.148 -2.836 1.00 0.00 O ATOM 102 CB ARG X 7 52.086 11.706 -3.775 1.00 0.00 C ATOM 103 CG ARG X 7 53.403 12.117 -4.447 1.00 0.00 C ATOM 104 CD ARG X 7 54.298 12.810 -3.417 1.00 0.00 C ATOM 105 NE ARG X 7 53.599 14.013 -2.882 1.00 0.00 N ATOM 106 CZ ARG X 7 54.216 14.813 -2.057 1.00 0.00 C ATOM 107 NH1 ARG X 7 55.507 14.979 -2.152 1.00 0.00 N ATOM 108 NH2 ARG X 7 53.543 15.447 -1.135 1.00 0.00 N ATOM 0 H ARG X 7 50.150 12.150 -5.943 1.00 0.00 H new ATOM 0 HA ARG X 7 51.604 9.982 -4.873 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.569 12.605 -3.440 1.00 0.00 H new ATOM 0 HB3 ARG X 7 52.315 11.120 -2.885 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.907 11.240 -4.853 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.205 12.787 -5.284 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.536 12.123 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG X 7 55.243 13.099 -3.877 1.00 0.00 H new ATOM 0 HE ARG X 7 52.638 14.211 -3.161 1.00 0.00 H new ATOM 0 HH11 ARG X 7 56.033 14.483 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG X 7 55.990 15.605 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG X 7 52.534 15.317 -1.060 1.00 0.00 H new ATOM 0 HH22 ARG X 7 54.026 16.072 -0.490 1.00 0.00 H new ATOM 122 N LYS X 8 49.157 11.774 -4.122 1.00 0.00 N ATOM 123 CA LYS X 8 47.836 11.939 -3.593 1.00 0.00 C ATOM 124 C LYS X 8 47.140 10.974 -4.449 1.00 0.00 C ATOM 125 O LYS X 8 46.186 10.297 -4.113 1.00 0.00 O ATOM 126 CB LYS X 8 47.497 13.177 -4.102 1.00 0.00 C ATOM 127 CG LYS X 8 45.992 13.516 -3.995 1.00 0.00 C ATOM 128 CD LYS X 8 45.438 13.135 -2.616 1.00 0.00 C ATOM 129 CE LYS X 8 44.036 13.727 -2.446 1.00 0.00 C ATOM 130 NZ LYS X 8 43.550 13.475 -1.060 1.00 0.00 N ATOM 0 H LYS X 8 49.361 12.441 -4.866 1.00 0.00 H new ATOM 0 HA LYS X 8 47.672 11.839 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS X 8 48.069 13.942 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS X 8 47.794 13.220 -5.150 1.00 0.00 H new ATOM 0 HG2 LYS X 8 45.843 14.582 -4.169 1.00 0.00 H new ATOM 0 HG3 LYS X 8 45.440 12.986 -4.771 1.00 0.00 H new ATOM 0 HD2 LYS X 8 45.401 12.050 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS X 8 46.098 13.506 -1.832 1.00 0.00 H new ATOM 0 HE2 LYS X 8 44.056 14.798 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS X 8 43.352 13.281 -3.168 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 42.598 13.878 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 43.515 12.450 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 44.197 13.921 -0.379 1.00 0.00 H new ATOM 144 N LYS X 9 47.948 10.808 -5.558 1.00 0.00 N ATOM 145 CA LYS X 9 47.747 9.766 -6.485 1.00 0.00 C ATOM 146 C LYS X 9 47.798 8.672 -5.526 1.00 0.00 C ATOM 147 O LYS X 9 47.378 7.546 -5.765 1.00 0.00 O ATOM 148 CB LYS X 9 48.954 9.642 -7.385 1.00 0.00 C ATOM 149 CG LYS X 9 48.827 8.379 -8.252 1.00 0.00 C ATOM 150 CD LYS X 9 49.924 8.351 -9.341 1.00 0.00 C ATOM 151 CE LYS X 9 49.463 9.116 -10.592 1.00 0.00 C ATOM 152 NZ LYS X 9 48.456 8.300 -11.328 1.00 0.00 N ATOM 0 H LYS X 9 48.735 11.418 -5.781 1.00 0.00 H new ATOM 0 HA LYS X 9 46.873 9.850 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS X 9 49.038 10.524 -8.020 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.863 9.593 -6.786 1.00 0.00 H new ATOM 0 HG2 LYS X 9 48.908 7.491 -7.624 1.00 0.00 H new ATOM 0 HG3 LYS X 9 47.843 8.350 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS X 9 50.841 8.796 -8.953 1.00 0.00 H new ATOM 0 HD3 LYS X 9 50.157 7.319 -9.604 1.00 0.00 H new ATOM 0 HE2 LYS X 9 49.032 10.075 -10.307 1.00 0.00 H new ATOM 0 HE3 LYS X 9 50.316 9.329 -11.236 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 48.381 8.642 -12.307 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 48.752 7.303 -11.331 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 47.531 8.385 -10.860 1.00 0.00 H new ATOM 166 N LEU X 10 48.339 9.147 -4.360 1.00 0.00 N ATOM 167 CA LEU X 10 48.461 8.235 -3.171 1.00 0.00 C ATOM 168 C LEU X 10 49.807 7.516 -3.173 1.00 0.00 C ATOM 169 O LEU X 10 49.905 6.412 -2.647 1.00 0.00 O ATOM 170 CB LEU X 10 47.376 7.105 -3.082 1.00 0.00 C ATOM 171 CG LEU X 10 45.909 7.647 -2.902 1.00 0.00 C ATOM 172 CD1 LEU X 10 45.078 7.519 -4.209 1.00 0.00 C ATOM 173 CD2 LEU X 10 45.180 6.835 -1.807 1.00 0.00 C ATOM 0 H LEU X 10 48.680 10.098 -4.218 1.00 0.00 H new ATOM 0 HA LEU X 10 48.335 8.909 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU X 10 47.421 6.499 -3.987 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.616 6.448 -2.246 1.00 0.00 H new ATOM 0 HG LEU X 10 45.991 8.699 -2.629 1.00 0.00 H new ATOM 0 HD11 LEU X 10 44.073 7.905 -4.040 1.00 0.00 H new ATOM 0 HD12 LEU X 10 45.558 8.092 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU X 10 45.020 6.471 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU X 10 44.165 7.215 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU X 10 45.142 5.785 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU X 10 45.717 6.932 -0.864 1.00 0.00 H new ATOM 185 N LYS X 11 50.850 8.092 -3.747 1.00 0.00 N ATOM 186 CA LYS X 11 52.131 7.371 -3.720 1.00 0.00 C ATOM 187 C LYS X 11 52.714 7.427 -2.348 1.00 0.00 C ATOM 188 O LYS X 11 53.267 6.462 -1.819 1.00 0.00 O ATOM 189 CB LYS X 11 53.182 8.073 -4.550 1.00 0.00 C ATOM 190 CG LYS X 11 52.868 7.979 -6.065 1.00 0.00 C ATOM 191 CD LYS X 11 52.832 6.502 -6.521 1.00 0.00 C ATOM 192 CE LYS X 11 53.136 6.409 -8.023 1.00 0.00 C ATOM 193 NZ LYS X 11 52.869 5.022 -8.500 1.00 0.00 N ATOM 0 H LYS X 11 50.852 9.000 -4.213 1.00 0.00 H new ATOM 0 HA LYS X 11 51.913 6.365 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.241 9.120 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS X 11 54.158 7.631 -4.352 1.00 0.00 H new ATOM 0 HG2 LYS X 11 51.909 8.453 -6.274 1.00 0.00 H new ATOM 0 HG3 LYS X 11 53.623 8.523 -6.633 1.00 0.00 H new ATOM 0 HD2 LYS X 11 53.562 5.921 -5.957 1.00 0.00 H new ATOM 0 HD3 LYS X 11 51.852 6.072 -6.312 1.00 0.00 H new ATOM 0 HE2 LYS X 11 52.520 7.119 -8.574 1.00 0.00 H new ATOM 0 HE3 LYS X 11 54.176 6.676 -8.211 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 53.075 4.959 -9.517 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 53.475 4.354 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 51.870 4.784 -8.334 1.00 0.00 H new ATOM 207 N ASN X 12 52.681 8.636 -1.846 1.00 0.00 N ATOM 208 CA ASN X 12 53.329 8.917 -0.568 1.00 0.00 C ATOM 209 C ASN X 12 52.726 10.112 0.087 1.00 0.00 C ATOM 210 O ASN X 12 53.044 10.434 1.228 1.00 0.00 O ATOM 211 CB ASN X 12 54.814 9.181 -0.803 1.00 0.00 C ATOM 212 CG ASN X 12 55.533 9.299 0.541 1.00 0.00 C ATOM 213 OD1 ASN X 12 55.658 8.329 1.263 1.00 0.00 O ATOM 214 ND2 ASN X 12 56.016 10.453 0.911 1.00 0.00 N ATOM 0 H ASN X 12 52.224 9.435 -2.285 1.00 0.00 H new ATOM 0 HA ASN X 12 53.192 8.053 0.083 1.00 0.00 H new ATOM 0 HB2 ASN X 12 55.249 8.372 -1.390 1.00 0.00 H new ATOM 0 HB3 ASN X 12 54.944 10.098 -1.378 1.00 0.00 H new ATOM 0 HD21 ASN X 12 56.498 10.541 1.806 1.00 0.00 H new ATOM 0 HD22 ASN X 12 55.912 11.267 0.306 1.00 0.00 H new ATOM 221 N GLU X 13 51.825 10.752 -0.615 1.00 0.00 N ATOM 222 CA GLU X 13 51.157 11.924 -0.001 1.00 0.00 C ATOM 223 C GLU X 13 50.009 11.385 0.792 1.00 0.00 C ATOM 224 O GLU X 13 49.610 11.931 1.819 1.00 0.00 O ATOM 225 CB GLU X 13 50.679 12.969 -1.009 1.00 0.00 C ATOM 226 CG GLU X 13 49.952 14.102 -0.272 1.00 0.00 C ATOM 227 CD GLU X 13 49.834 15.326 -1.188 1.00 0.00 C ATOM 228 OE1 GLU X 13 49.730 15.134 -2.388 1.00 0.00 O ATOM 229 OE2 GLU X 13 49.853 16.430 -0.672 1.00 0.00 O ATOM 0 H GLU X 13 51.533 10.517 -1.563 1.00 0.00 H new ATOM 0 HA GLU X 13 51.876 12.458 0.620 1.00 0.00 H new ATOM 0 HB2 GLU X 13 51.528 13.369 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU X 13 50.011 12.508 -1.737 1.00 0.00 H new ATOM 0 HG2 GLU X 13 48.961 13.770 0.036 1.00 0.00 H new ATOM 0 HG3 GLU X 13 50.496 14.366 0.635 1.00 0.00 H new ATOM 236 N ILE X 14 49.556 10.236 0.324 1.00 0.00 N ATOM 237 CA ILE X 14 48.509 9.482 0.971 1.00 0.00 C ATOM 238 C ILE X 14 48.689 8.026 0.593 1.00 0.00 C ATOM 239 O ILE X 14 47.794 7.413 0.024 1.00 0.00 O ATOM 240 CB ILE X 14 47.076 9.927 0.575 1.00 0.00 C ATOM 241 CG1 ILE X 14 46.953 11.453 0.701 1.00 0.00 C ATOM 242 CG2 ILE X 14 46.050 9.253 1.510 1.00 0.00 C ATOM 243 CD1 ILE X 14 45.493 11.889 0.535 1.00 0.00 C ATOM 0 H ILE X 14 49.912 9.799 -0.526 1.00 0.00 H new ATOM 0 HA ILE X 14 48.598 9.653 2.044 1.00 0.00 H new ATOM 0 HB ILE X 14 46.881 9.632 -0.456 1.00 0.00 H new ATOM 0 HG12 ILE X 14 47.327 11.775 1.673 1.00 0.00 H new ATOM 0 HG13 ILE X 14 47.572 11.937 -0.055 1.00 0.00 H new ATOM 0 HG21 ILE X 14 45.044 9.566 1.232 1.00 0.00 H new ATOM 0 HG22 ILE X 14 46.132 8.170 1.419 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.249 9.547 2.541 1.00 0.00 H new ATOM 0 HD11 ILE X 14 45.424 12.973 0.627 1.00 0.00 H new ATOM 0 HD12 ILE X 14 45.132 11.585 -0.447 1.00 0.00 H new ATOM 0 HD13 ILE X 14 44.883 11.420 1.307 1.00 0.00 H new ATOM 255 N LYS X 15 49.867 7.455 0.890 1.00 0.00 N ATOM 256 CA LYS X 15 50.099 6.054 0.536 1.00 0.00 C ATOM 257 C LYS X 15 49.056 5.189 1.035 1.00 0.00 C ATOM 258 O LYS X 15 48.764 4.076 0.595 1.00 0.00 O ATOM 259 CB LYS X 15 51.465 5.518 0.954 1.00 0.00 C ATOM 260 CG LYS X 15 51.631 4.061 0.495 1.00 0.00 C ATOM 261 CD LYS X 15 53.093 3.633 0.652 1.00 0.00 C ATOM 262 CE LYS X 15 53.219 2.133 0.376 1.00 0.00 C ATOM 263 NZ LYS X 15 54.604 1.684 0.696 1.00 0.00 N ATOM 0 H LYS X 15 50.644 7.923 1.356 1.00 0.00 H new ATOM 0 HA LYS X 15 50.081 6.045 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS X 15 52.253 6.135 0.521 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.571 5.579 2.037 1.00 0.00 H new ATOM 0 HG2 LYS X 15 50.986 3.409 1.084 1.00 0.00 H new ATOM 0 HG3 LYS X 15 51.322 3.960 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.723 4.195 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.443 3.859 1.659 1.00 0.00 H new ATOM 0 HE2 LYS X 15 52.498 1.580 0.977 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.990 1.924 -0.669 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 54.690 0.665 0.509 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 55.283 2.204 0.104 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 54.806 1.870 1.699 1.00 0.00 H new ATOM 277 N LYS X 16 48.584 5.759 1.955 1.00 0.00 N ATOM 278 CA LYS X 16 47.525 5.221 2.767 1.00 0.00 C ATOM 279 C LYS X 16 47.114 6.320 3.649 1.00 0.00 C ATOM 280 O LYS X 16 46.099 6.297 4.333 1.00 0.00 O ATOM 281 CB LYS X 16 48.189 4.156 3.618 1.00 0.00 C ATOM 282 CG LYS X 16 47.266 3.656 4.743 1.00 0.00 C ATOM 283 CD LYS X 16 45.914 3.213 4.164 1.00 0.00 C ATOM 284 CE LYS X 16 45.169 2.353 5.190 1.00 0.00 C ATOM 285 NZ LYS X 16 43.756 2.169 4.752 1.00 0.00 N ATOM 0 H LYS X 16 48.891 6.686 2.250 1.00 0.00 H new ATOM 0 HA LYS X 16 46.681 4.824 2.203 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.478 3.316 2.986 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.104 4.558 4.052 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.736 2.823 5.266 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.114 4.447 5.477 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.315 4.086 3.904 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.069 2.647 3.245 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.658 1.384 5.292 1.00 0.00 H new ATOM 0 HE3 LYS X 16 45.198 2.830 6.170 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 43.250 1.585 5.448 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.293 3.097 4.676 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 43.738 1.696 3.826 1.00 0.00 H new ATOM 299 N LYS X 17 48.104 7.171 3.678 1.00 0.00 N ATOM 300 CA LYS X 17 48.283 8.295 4.475 1.00 0.00 C ATOM 301 C LYS X 17 49.822 8.307 4.428 1.00 0.00 C ATOM 302 O LYS X 17 50.541 8.507 5.368 1.00 0.00 O ATOM 303 CB LYS X 17 47.447 8.102 5.786 1.00 0.00 C ATOM 304 CG LYS X 17 45.986 8.610 5.548 1.00 0.00 C ATOM 305 CD LYS X 17 45.000 7.889 6.482 1.00 0.00 C ATOM 306 CE LYS X 17 43.568 8.246 6.081 1.00 0.00 C ATOM 307 NZ LYS X 17 42.611 7.576 7.008 1.00 0.00 N ATOM 0 H LYS X 17 48.896 7.049 3.047 1.00 0.00 H new ATOM 0 HA LYS X 17 47.920 9.292 4.224 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.436 7.050 6.073 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.906 8.652 6.608 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.937 9.685 5.720 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.701 8.440 4.510 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.148 6.811 6.423 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.183 8.180 7.516 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.428 9.326 6.115 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.377 7.932 5.055 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 41.637 7.818 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 42.739 6.545 6.954 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 42.788 7.896 7.981 1.00 0.00 H new ATOM 321 N GLY X 18 50.372 8.049 3.227 1.00 0.00 N ATOM 322 CA GLY X 18 51.801 8.015 3.108 1.00 0.00 C ATOM 323 C GLY X 18 52.403 7.015 4.057 1.00 0.00 C ATOM 324 O GLY X 18 53.614 6.815 4.062 1.00 0.00 O ATOM 0 H GLY X 18 49.853 7.870 2.367 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.077 7.761 2.085 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.209 9.005 3.312 1.00 0.00 H new ATOM 328 N ARG X 19 51.538 6.495 4.932 1.00 0.00 N ATOM 329 CA ARG X 19 51.911 5.655 6.031 1.00 0.00 C ATOM 330 C ARG X 19 50.791 5.764 7.041 1.00 0.00 C ATOM 331 O ARG X 19 50.343 4.785 7.636 1.00 0.00 O ATOM 332 CB ARG X 19 53.087 6.320 6.743 1.00 0.00 C ATOM 333 CG ARG X 19 53.410 5.609 8.076 1.00 0.00 C ATOM 334 CD ARG X 19 54.833 5.954 8.529 1.00 0.00 C ATOM 335 NE ARG X 19 55.813 5.444 7.527 1.00 0.00 N ATOM 336 CZ ARG X 19 56.121 4.174 7.498 1.00 0.00 C ATOM 337 NH1 ARG X 19 56.948 3.723 6.596 1.00 0.00 N ATOM 338 NH2 ARG X 19 55.600 3.357 8.373 1.00 0.00 N ATOM 0 H ARG X 19 50.533 6.663 4.878 1.00 0.00 H new ATOM 0 HA ARG X 19 52.125 4.642 5.691 1.00 0.00 H new ATOM 0 HB2 ARG X 19 53.964 6.301 6.096 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.854 7.368 6.934 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.694 5.911 8.840 1.00 0.00 H new ATOM 0 HG3 ARG X 19 53.311 4.530 7.955 1.00 0.00 H new ATOM 0 HD2 ARG X 19 54.939 7.033 8.640 1.00 0.00 H new ATOM 0 HD3 ARG X 19 55.032 5.512 9.505 1.00 0.00 H new ATOM 0 HE ARG X 19 56.244 6.088 6.863 1.00 0.00 H new ATOM 0 HH11 ARG X 19 57.355 4.361 5.913 1.00 0.00 H new ATOM 0 HH12 ARG X 19 57.188 2.732 6.574 1.00 0.00 H new ATOM 0 HH21 ARG X 19 54.953 3.710 9.078 1.00 0.00 H new ATOM 0 HH22 ARG X 19 55.840 2.366 8.351 1.00 0.00 H new ATOM 352 N LYS X 20 50.411 7.041 7.251 1.00 0.00 N ATOM 353 CA LYS X 20 49.410 7.404 8.231 1.00 0.00 C ATOM 354 C LYS X 20 49.337 8.895 8.085 1.00 0.00 C ATOM 355 O LYS X 20 49.075 9.631 9.024 1.00 0.00 O ATOM 356 CB LYS X 20 49.855 7.004 9.653 1.00 0.00 C ATOM 357 CG LYS X 20 48.655 7.064 10.607 1.00 0.00 C ATOM 358 CD LYS X 20 49.130 6.894 12.057 1.00 0.00 C ATOM 359 CE LYS X 20 49.745 5.502 12.258 1.00 0.00 C ATOM 360 NZ LYS X 20 49.752 5.172 13.711 1.00 0.00 N ATOM 0 H LYS X 20 50.798 7.834 6.740 1.00 0.00 H new ATOM 0 HA LYS X 20 48.452 6.906 8.080 1.00 0.00 H new ATOM 0 HB2 LYS X 20 50.274 5.998 9.644 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.642 7.674 10.000 1.00 0.00 H new ATOM 0 HG2 LYS X 20 48.137 8.017 10.494 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.940 6.281 10.355 1.00 0.00 H new ATOM 0 HD2 LYS X 20 49.865 7.662 12.298 1.00 0.00 H new ATOM 0 HD3 LYS X 20 48.291 7.030 12.740 1.00 0.00 H new ATOM 0 HE2 LYS X 20 49.173 4.756 11.707 1.00 0.00 H new ATOM 0 HE3 LYS X 20 50.761 5.480 11.863 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 50.168 4.229 13.851 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 50.316 5.879 14.225 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 48.777 5.177 14.073 1.00 0.00 H new ATOM 374 N ALA X 21 49.568 9.267 6.801 1.00 0.00 N ATOM 375 CA ALA X 21 49.581 10.585 6.266 1.00 0.00 C ATOM 376 C ALA X 21 50.859 11.071 5.930 1.00 0.00 C ATOM 377 O ALA X 21 50.869 12.125 5.365 1.00 0.00 O ATOM 378 CB ALA X 21 48.783 11.537 7.058 1.00 0.00 C ATOM 0 H ALA X 21 49.762 8.570 6.082 1.00 0.00 H new ATOM 0 HA ALA X 21 49.073 10.493 5.306 1.00 0.00 H new ATOM 0 HB1 ALA X 21 48.833 12.524 6.599 1.00 0.00 H new ATOM 0 HB2 ALA X 21 47.746 11.204 7.090 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.179 11.588 8.072 1.00 0.00 H new ATOM 384 N VAL X 22 51.890 10.342 6.239 1.00 0.00 N ATOM 385 CA VAL X 22 53.307 10.738 5.984 1.00 0.00 C ATOM 386 C VAL X 22 53.474 12.057 5.312 1.00 0.00 C ATOM 387 O VAL X 22 54.571 12.590 5.134 1.00 0.00 O ATOM 388 CB VAL X 22 54.240 9.631 5.387 1.00 0.00 C ATOM 389 CG1 VAL X 22 54.766 9.991 3.978 1.00 0.00 C ATOM 390 CG2 VAL X 22 55.453 9.393 6.308 1.00 0.00 C ATOM 0 H VAL X 22 51.803 9.430 6.686 1.00 0.00 H new ATOM 0 HA VAL X 22 53.677 10.871 7.000 1.00 0.00 H new ATOM 0 HB VAL X 22 53.631 8.730 5.309 1.00 0.00 H new ATOM 0 HG11 VAL X 22 55.407 9.189 3.613 1.00 0.00 H new ATOM 0 HG12 VAL X 22 53.924 10.121 3.298 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.338 10.918 4.029 1.00 0.00 H new ATOM 0 HG21 VAL X 22 56.091 8.621 5.878 1.00 0.00 H new ATOM 0 HG22 VAL X 22 56.021 10.318 6.408 1.00 0.00 H new ATOM 0 HG23 VAL X 22 55.107 9.072 7.290 1.00 0.00 H new ATOM 400 N ILE X 23 52.348 12.620 5.193 1.00 0.00 N ATOM 401 CA ILE X 23 52.183 14.012 4.809 1.00 0.00 C ATOM 402 C ILE X 23 51.507 14.621 5.981 1.00 0.00 C ATOM 403 O ILE X 23 51.147 15.795 6.060 1.00 0.00 O ATOM 404 CB ILE X 23 51.449 14.281 3.452 1.00 0.00 C ATOM 405 CG1 ILE X 23 52.060 15.538 2.773 1.00 0.00 C ATOM 406 CG2 ILE X 23 49.938 14.509 3.672 1.00 0.00 C ATOM 407 CD1 ILE X 23 53.336 15.160 2.008 1.00 0.00 C ATOM 0 HA ILE X 23 53.151 14.460 4.585 1.00 0.00 H new ATOM 0 HB ILE X 23 51.579 13.406 2.815 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.335 15.980 2.089 1.00 0.00 H new ATOM 0 HG13 ILE X 23 52.289 16.292 3.526 1.00 0.00 H new ATOM 0 HG21 ILE X 23 49.454 14.693 2.713 1.00 0.00 H new ATOM 0 HG22 ILE X 23 49.500 13.625 4.135 1.00 0.00 H new ATOM 0 HG23 ILE X 23 49.791 15.370 4.324 1.00 0.00 H new ATOM 0 HD11 ILE X 23 53.755 16.049 1.537 1.00 0.00 H new ATOM 0 HD12 ILE X 23 54.065 14.740 2.701 1.00 0.00 H new ATOM 0 HD13 ILE X 23 53.096 14.422 1.242 1.00 0.00 H new ATOM 419 N ALA X 24 51.486 13.734 6.919 1.00 0.00 N ATOM 420 CA ALA X 24 51.016 13.977 8.250 1.00 0.00 C ATOM 421 C ALA X 24 51.396 12.748 9.049 1.00 0.00 C ATOM 422 O ALA X 24 51.904 12.892 10.161 1.00 0.00 O ATOM 423 CB ALA X 24 49.528 14.377 8.331 1.00 0.00 C ATOM 0 H ALA X 24 51.809 12.777 6.777 1.00 0.00 H new ATOM 0 HA ALA X 24 51.488 14.861 8.678 1.00 0.00 H new ATOM 0 HB1 ALA X 24 49.252 14.543 9.372 1.00 0.00 H new ATOM 0 HB2 ALA X 24 49.366 15.293 7.762 1.00 0.00 H new ATOM 0 HB3 ALA X 24 48.913 13.578 7.916 1.00 0.00 H new ATOM 429 N TRP X 25 51.237 11.513 8.499 1.00 0.00 N ATOM 430 CA TRP X 25 51.708 10.379 9.316 1.00 0.00 C ATOM 431 C TRP X 25 50.918 10.339 10.635 1.00 0.00 C ATOM 432 O TRP X 25 51.179 9.463 11.440 1.00 0.00 O ATOM 433 CB TRP X 25 53.255 10.523 9.578 1.00 0.00 C ATOM 434 CG TRP X 25 53.612 10.393 11.035 1.00 0.00 C ATOM 435 CD1 TRP X 25 53.852 11.432 11.870 1.00 0.00 C ATOM 436 CD2 TRP X 25 53.774 9.182 11.830 1.00 0.00 C ATOM 437 NE1 TRP X 25 54.151 10.940 13.129 1.00 0.00 N ATOM 438 CE2 TRP X 25 54.116 9.561 13.160 1.00 0.00 C ATOM 439 CE3 TRP X 25 53.658 7.800 11.533 1.00 0.00 C ATOM 440 CZ2 TRP X 25 54.336 8.601 14.164 1.00 0.00 C ATOM 441 CZ3 TRP X 25 53.879 6.830 12.541 1.00 0.00 C ATOM 442 CH2 TRP X 25 54.216 7.231 13.854 1.00 0.00 C ATOM 443 OXT TRP X 25 50.014 11.145 10.780 1.00 0.00 O ATOM 0 H TRP X 25 50.830 11.295 7.590 1.00 0.00 H new ATOM 0 HA TRP X 25 51.541 9.441 8.787 1.00 0.00 H new ATOM 0 HB2 TRP X 25 53.788 9.762 9.008 1.00 0.00 H new ATOM 0 HB3 TRP X 25 53.593 11.492 9.210 1.00 0.00 H new ATOM 0 HD1 TRP X 25 53.816 12.476 11.597 1.00 0.00 H new ATOM 0 HE1 TRP X 25 54.370 11.525 13.935 1.00 0.00 H new ATOM 0 HE3 TRP X 25 53.400 7.486 10.533 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 54.595 8.911 15.166 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 53.790 5.780 12.306 1.00 0.00 H new ATOM 0 HH2 TRP X 25 54.382 6.488 14.620 1.00 0.00 H new