USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=6 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 Single : X 1 ALA N :NH3+ -167:sc= -0.0391 (180deg=-0.259) USER MOD Single : X 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ -165:sc=-0.00488 (180deg=-0.259) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -157:sc= -0.16 (180deg=-0.989) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -4.14! K(o=-4.1!,f=-2.1) USER MOD Single : X 15 LYS NZ :NH3+ -179:sc= -1.9! (180deg=-1.96!) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 164:sc= -0.0584 (180deg=-0.562) USER MOD Single : X 20 LYS NZ :NH3+ -157:sc= -0.157 (180deg=-0.807) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 46.607 3.313 13.429 1.00 0.00 N ATOM 2 CA ALA X 1 46.962 4.661 13.861 1.00 0.00 C ATOM 3 C ALA X 1 47.603 5.438 12.715 1.00 0.00 C ATOM 4 O ALA X 1 47.584 6.669 12.699 1.00 0.00 O ATOM 5 CB ALA X 1 47.922 4.589 15.038 1.00 0.00 C ATOM 0 H1 ALA X 1 45.982 2.875 14.136 1.00 0.00 H new ATOM 0 H2 ALA X 1 46.115 3.360 12.514 1.00 0.00 H new ATOM 0 H3 ALA X 1 47.470 2.742 13.329 1.00 0.00 H new ATOM 0 HA ALA X 1 46.054 5.180 14.168 1.00 0.00 H new ATOM 0 HB1 ALA X 1 48.184 5.598 15.356 1.00 0.00 H new ATOM 0 HB2 ALA X 1 47.446 4.060 15.864 1.00 0.00 H new ATOM 0 HB3 ALA X 1 48.825 4.057 14.739 1.00 0.00 H new ATOM 13 N GLY X 2 48.170 4.711 11.758 1.00 0.00 N ATOM 14 CA GLY X 2 48.811 5.340 10.618 1.00 0.00 C ATOM 15 C GLY X 2 49.391 4.321 9.659 1.00 0.00 C ATOM 16 O GLY X 2 50.046 4.677 8.680 1.00 0.00 O ATOM 0 H GLY X 2 48.197 3.691 11.752 1.00 0.00 H new ATOM 0 HA2 GLY X 2 48.086 5.961 10.092 1.00 0.00 H new ATOM 0 HA3 GLY X 2 49.604 6.001 10.967 1.00 0.00 H new ATOM 20 N LYS X 3 49.147 3.044 9.942 1.00 0.00 N ATOM 21 CA LYS X 3 49.652 1.975 9.089 1.00 0.00 C ATOM 22 C LYS X 3 49.113 2.123 7.670 1.00 0.00 C ATOM 23 O LYS X 3 49.798 1.809 6.697 1.00 0.00 O ATOM 24 CB LYS X 3 49.240 0.615 9.656 1.00 0.00 C ATOM 25 CG LYS X 3 49.903 -0.504 8.849 1.00 0.00 C ATOM 26 CD LYS X 3 49.686 -1.841 9.560 1.00 0.00 C ATOM 27 CE LYS X 3 50.307 -2.967 8.731 1.00 0.00 C ATOM 28 NZ LYS X 3 50.067 -4.272 9.409 1.00 0.00 N ATOM 0 H LYS X 3 48.608 2.727 10.748 1.00 0.00 H new ATOM 0 HA LYS X 3 50.740 2.041 9.061 1.00 0.00 H new ATOM 0 HB2 LYS X 3 49.533 0.543 10.703 1.00 0.00 H new ATOM 0 HB3 LYS X 3 48.156 0.509 9.620 1.00 0.00 H new ATOM 0 HG2 LYS X 3 49.482 -0.541 7.844 1.00 0.00 H new ATOM 0 HG3 LYS X 3 50.969 -0.306 8.740 1.00 0.00 H new ATOM 0 HD2 LYS X 3 50.137 -1.815 10.552 1.00 0.00 H new ATOM 0 HD3 LYS X 3 48.620 -2.022 9.699 1.00 0.00 H new ATOM 0 HE2 LYS X 3 49.873 -2.979 7.731 1.00 0.00 H new ATOM 0 HE3 LYS X 3 51.377 -2.798 8.612 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 50.489 -5.038 8.846 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 50.501 -4.257 10.354 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 49.044 -4.433 9.500 1.00 0.00 H new ATOM 42 N GLU X 4 47.879 2.607 7.562 1.00 0.00 N ATOM 43 CA GLU X 4 47.253 2.799 6.258 1.00 0.00 C ATOM 44 C GLU X 4 46.013 3.679 6.394 1.00 0.00 C ATOM 45 O GLU X 4 44.920 3.300 5.972 1.00 0.00 O ATOM 46 CB GLU X 4 46.871 1.441 5.655 1.00 0.00 C ATOM 47 CG GLU X 4 46.593 1.592 4.154 1.00 0.00 C ATOM 48 CD GLU X 4 47.906 1.829 3.403 1.00 0.00 C ATOM 49 OE1 GLU X 4 48.943 1.446 3.921 1.00 0.00 O ATOM 50 OE2 GLU X 4 47.853 2.390 2.320 1.00 0.00 O ATOM 0 H GLU X 4 47.296 2.872 8.356 1.00 0.00 H new ATOM 0 HA GLU X 4 47.963 3.294 5.596 1.00 0.00 H new ATOM 0 HB2 GLU X 4 47.677 0.724 5.814 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.989 1.046 6.159 1.00 0.00 H new ATOM 0 HG2 GLU X 4 46.103 0.696 3.774 1.00 0.00 H new ATOM 0 HG3 GLU X 4 45.911 2.425 3.983 1.00 0.00 H new ATOM 57 N LYS X 5 46.194 4.858 6.988 1.00 0.00 N ATOM 58 CA LYS X 5 45.093 5.804 7.187 1.00 0.00 C ATOM 59 C LYS X 5 45.588 7.232 6.981 1.00 0.00 C ATOM 60 O LYS X 5 44.804 8.137 6.696 1.00 0.00 O ATOM 61 CB LYS X 5 44.530 5.660 8.603 1.00 0.00 C ATOM 62 CG LYS X 5 43.990 4.242 8.799 1.00 0.00 C ATOM 63 CD LYS X 5 43.305 4.141 10.163 1.00 0.00 C ATOM 64 CE LYS X 5 42.822 2.706 10.389 1.00 0.00 C ATOM 65 NZ LYS X 5 41.710 2.403 9.446 1.00 0.00 N ATOM 0 H LYS X 5 47.094 5.183 7.341 1.00 0.00 H new ATOM 0 HA LYS X 5 44.309 5.586 6.462 1.00 0.00 H new ATOM 0 HB2 LYS X 5 45.308 5.868 9.337 1.00 0.00 H new ATOM 0 HB3 LYS X 5 43.735 6.388 8.765 1.00 0.00 H new ATOM 0 HG2 LYS X 5 43.283 3.998 8.006 1.00 0.00 H new ATOM 0 HG3 LYS X 5 44.804 3.519 8.734 1.00 0.00 H new ATOM 0 HD2 LYS X 5 43.999 4.431 10.952 1.00 0.00 H new ATOM 0 HD3 LYS X 5 42.462 4.831 10.210 1.00 0.00 H new ATOM 0 HE2 LYS X 5 43.644 2.006 10.236 1.00 0.00 H new ATOM 0 HE3 LYS X 5 42.485 2.582 11.418 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 41.216 1.543 9.757 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 41.042 3.200 9.430 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 42.095 2.255 8.491 1.00 0.00 H new ATOM 79 N ILE X 6 46.895 7.420 7.124 1.00 0.00 N ATOM 80 CA ILE X 6 47.496 8.738 6.949 1.00 0.00 C ATOM 81 C ILE X 6 49.020 8.625 6.970 1.00 0.00 C ATOM 82 O ILE X 6 49.649 8.688 8.024 1.00 0.00 O ATOM 83 CB ILE X 6 47.011 9.726 8.046 1.00 0.00 C ATOM 84 CG1 ILE X 6 47.772 11.060 7.921 1.00 0.00 C ATOM 85 CG2 ILE X 6 47.214 9.128 9.455 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.129 12.108 8.833 1.00 0.00 C ATOM 0 H ILE X 6 47.557 6.680 7.360 1.00 0.00 H new ATOM 0 HA ILE X 6 47.181 9.131 5.982 1.00 0.00 H new ATOM 0 HB ILE X 6 45.945 9.905 7.903 1.00 0.00 H new ATOM 0 HG12 ILE X 6 48.818 10.920 8.193 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.755 11.404 6.887 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.867 9.838 10.205 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.646 8.202 9.542 1.00 0.00 H new ATOM 0 HG23 ILE X 6 48.272 8.921 9.613 1.00 0.00 H new ATOM 0 HD11 ILE X 6 47.670 13.050 8.742 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.090 12.256 8.540 1.00 0.00 H new ATOM 0 HD13 ILE X 6 47.169 11.765 9.867 1.00 0.00 H new ATOM 98 N ARG X 7 49.596 8.454 5.784 1.00 0.00 N ATOM 99 CA ARG X 7 51.047 8.320 5.621 1.00 0.00 C ATOM 100 C ARG X 7 51.252 8.137 4.142 1.00 0.00 C ATOM 101 O ARG X 7 52.339 8.269 3.586 1.00 0.00 O ATOM 102 CB ARG X 7 51.590 7.102 6.379 1.00 0.00 C ATOM 103 CG ARG X 7 53.112 7.045 6.225 1.00 0.00 C ATOM 104 CD ARG X 7 53.686 6.009 7.194 1.00 0.00 C ATOM 105 NE ARG X 7 55.169 5.961 7.046 1.00 0.00 N ATOM 106 CZ ARG X 7 55.844 4.974 7.567 1.00 0.00 C ATOM 107 NH1 ARG X 7 56.842 4.448 6.912 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.521 4.512 8.744 1.00 0.00 N ATOM 0 H ARG X 7 49.075 8.404 4.908 1.00 0.00 H new ATOM 0 HA ARG X 7 51.573 9.188 6.019 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.322 7.167 7.434 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.140 6.188 5.992 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.375 6.784 5.200 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.545 8.025 6.425 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.420 6.267 8.219 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.257 5.028 6.991 1.00 0.00 H new ATOM 0 HE ARG X 7 55.655 6.700 6.538 1.00 0.00 H new ATOM 0 HH11 ARG X 7 57.095 4.809 5.992 1.00 0.00 H new ATOM 0 HH12 ARG X 7 57.370 3.676 7.320 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.741 4.923 9.257 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.049 3.740 9.151 1.00 0.00 H new ATOM 122 N LYS X 8 50.118 7.856 3.548 1.00 0.00 N ATOM 123 CA LYS X 8 49.945 7.666 2.159 1.00 0.00 C ATOM 124 C LYS X 8 48.490 7.288 1.974 1.00 0.00 C ATOM 125 O LYS X 8 47.730 8.038 1.402 1.00 0.00 O ATOM 126 CB LYS X 8 50.876 6.581 1.577 1.00 0.00 C ATOM 127 CG LYS X 8 51.251 5.540 2.661 1.00 0.00 C ATOM 128 CD LYS X 8 51.527 4.178 2.011 1.00 0.00 C ATOM 129 CE LYS X 8 52.103 3.221 3.057 1.00 0.00 C ATOM 130 NZ LYS X 8 52.404 1.909 2.418 1.00 0.00 N ATOM 0 H LYS X 8 49.247 7.751 4.069 1.00 0.00 H new ATOM 0 HA LYS X 8 50.207 8.577 1.620 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.384 6.082 0.742 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.780 7.044 1.183 1.00 0.00 H new ATOM 0 HG2 LYS X 8 52.132 5.875 3.209 1.00 0.00 H new ATOM 0 HG3 LYS X 8 50.441 5.449 3.385 1.00 0.00 H new ATOM 0 HD2 LYS X 8 50.606 3.768 1.595 1.00 0.00 H new ATOM 0 HD3 LYS X 8 52.227 4.293 1.183 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.010 3.643 3.491 1.00 0.00 H new ATOM 0 HE3 LYS X 8 51.392 3.086 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.795 1.258 3.129 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 51.530 1.506 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 53.097 2.046 1.655 1.00 0.00 H new ATOM 144 N LYS X 9 48.091 6.104 2.443 1.00 0.00 N ATOM 145 CA LYS X 9 46.706 5.681 2.253 1.00 0.00 C ATOM 146 C LYS X 9 46.454 5.611 0.757 1.00 0.00 C ATOM 147 O LYS X 9 45.334 5.420 0.284 1.00 0.00 O ATOM 148 CB LYS X 9 45.769 6.704 2.890 1.00 0.00 C ATOM 149 CG LYS X 9 44.402 6.073 3.178 1.00 0.00 C ATOM 150 CD LYS X 9 43.417 7.160 3.610 1.00 0.00 C ATOM 151 CE LYS X 9 42.031 6.544 3.813 1.00 0.00 C ATOM 152 NZ LYS X 9 41.612 5.844 2.565 1.00 0.00 N ATOM 0 H LYS X 9 48.686 5.442 2.941 1.00 0.00 H new ATOM 0 HA LYS X 9 46.527 4.711 2.718 1.00 0.00 H new ATOM 0 HB2 LYS X 9 46.205 7.079 3.816 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.649 7.559 2.225 1.00 0.00 H new ATOM 0 HG2 LYS X 9 44.030 5.564 2.289 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.495 5.320 3.961 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.757 7.627 4.534 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.371 7.944 2.854 1.00 0.00 H new ATOM 0 HE2 LYS X 9 42.051 5.843 4.647 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.310 7.321 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.575 5.768 2.541 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 41.939 6.383 1.738 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 42.029 4.892 2.544 1.00 0.00 H new ATOM 166 N LEU X 10 47.545 5.855 0.058 1.00 0.00 N ATOM 167 CA LEU X 10 47.602 5.934 -1.379 1.00 0.00 C ATOM 168 C LEU X 10 47.403 7.395 -1.748 1.00 0.00 C ATOM 169 O LEU X 10 46.750 7.672 -2.747 1.00 0.00 O ATOM 170 CB LEU X 10 46.521 5.049 -2.049 1.00 0.00 C ATOM 171 CG LEU X 10 46.926 4.695 -3.505 1.00 0.00 C ATOM 172 CD1 LEU X 10 47.816 3.443 -3.523 1.00 0.00 C ATOM 173 CD2 LEU X 10 45.673 4.416 -4.344 1.00 0.00 C ATOM 0 H LEU X 10 48.451 6.009 0.500 1.00 0.00 H new ATOM 0 HA LEU X 10 48.563 5.563 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.384 4.134 -1.472 1.00 0.00 H new ATOM 0 HB3 LEU X 10 45.565 5.572 -2.049 1.00 0.00 H new ATOM 0 HG LEU X 10 47.474 5.540 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.092 3.207 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.717 3.629 -2.939 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.271 2.603 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU X 10 45.966 4.168 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU X 10 45.124 3.580 -3.911 1.00 0.00 H new ATOM 0 HD23 LEU X 10 45.037 5.301 -4.354 1.00 0.00 H new ATOM 185 N LYS X 11 47.962 8.327 -0.913 1.00 0.00 N ATOM 186 CA LYS X 11 47.824 9.766 -1.145 1.00 0.00 C ATOM 187 C LYS X 11 47.834 10.474 0.116 1.00 0.00 C ATOM 188 O LYS X 11 48.673 11.329 0.196 1.00 0.00 O ATOM 189 CB LYS X 11 46.557 10.159 -1.952 1.00 0.00 C ATOM 190 CG LYS X 11 45.279 9.508 -1.328 1.00 0.00 C ATOM 191 CD LYS X 11 44.355 10.583 -0.735 1.00 0.00 C ATOM 192 CE LYS X 11 43.122 9.914 -0.124 1.00 0.00 C ATOM 193 NZ LYS X 11 42.129 10.958 0.260 1.00 0.00 N ATOM 0 H LYS X 11 48.506 8.089 -0.083 1.00 0.00 H new ATOM 0 HA LYS X 11 48.680 10.053 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.450 11.244 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.666 9.838 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS X 11 44.744 8.942 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.568 8.801 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.886 11.155 0.026 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.053 11.287 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS X 11 42.679 9.221 -0.839 1.00 0.00 H new ATOM 0 HE3 LYS X 11 43.408 9.330 0.751 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 41.291 10.504 0.675 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 42.555 11.602 0.957 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 41.848 11.497 -0.584 1.00 0.00 H new ATOM 207 N ASN X 12 46.985 10.182 1.109 1.00 0.00 N ATOM 208 CA ASN X 12 47.093 10.963 2.343 1.00 0.00 C ATOM 209 C ASN X 12 47.059 12.435 1.950 1.00 0.00 C ATOM 210 O ASN X 12 46.124 13.207 2.157 1.00 0.00 O ATOM 211 CB ASN X 12 48.493 10.663 2.954 1.00 0.00 C ATOM 212 CG ASN X 12 48.705 11.541 4.189 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.744 11.488 4.816 1.00 0.00 O ATOM 214 ND2 ASN X 12 47.756 12.352 4.570 1.00 0.00 N ATOM 0 H ASN X 12 46.263 9.462 1.090 1.00 0.00 H new ATOM 0 HA ASN X 12 46.295 10.725 3.046 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.566 9.610 3.226 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.273 10.857 2.218 1.00 0.00 H new ATOM 0 HD21 ASN X 12 47.888 12.940 5.393 1.00 0.00 H new ATOM 0 HD22 ASN X 12 46.883 12.398 4.045 1.00 0.00 H new ATOM 221 N GLU X 13 48.172 12.674 1.344 1.00 0.00 N ATOM 222 CA GLU X 13 48.673 13.823 0.754 1.00 0.00 C ATOM 223 C GLU X 13 50.108 13.696 1.132 1.00 0.00 C ATOM 224 O GLU X 13 50.610 14.507 1.913 1.00 0.00 O ATOM 225 CB GLU X 13 48.016 15.114 1.281 1.00 0.00 C ATOM 226 CG GLU X 13 46.812 15.482 0.404 1.00 0.00 C ATOM 227 CD GLU X 13 47.300 16.040 -0.936 1.00 0.00 C ATOM 228 OE1 GLU X 13 46.798 15.600 -1.957 1.00 0.00 O ATOM 229 OE2 GLU X 13 48.166 16.899 -0.916 1.00 0.00 O ATOM 0 H GLU X 13 48.850 11.918 1.249 1.00 0.00 H new ATOM 0 HA GLU X 13 48.489 13.904 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.696 14.974 2.314 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.741 15.928 1.279 1.00 0.00 H new ATOM 0 HG2 GLU X 13 46.189 14.603 0.238 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.192 16.221 0.912 1.00 0.00 H new ATOM 236 N ILE X 14 50.792 12.651 0.567 1.00 0.00 N ATOM 237 CA ILE X 14 52.241 12.479 0.909 1.00 0.00 C ATOM 238 C ILE X 14 52.666 11.279 0.174 1.00 0.00 C ATOM 239 O ILE X 14 53.333 10.368 0.660 1.00 0.00 O ATOM 240 CB ILE X 14 52.515 12.336 2.460 1.00 0.00 C ATOM 241 CG1 ILE X 14 53.966 12.769 2.761 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.291 10.888 2.979 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.222 12.714 4.271 1.00 0.00 C ATOM 0 H ILE X 14 50.401 11.964 -0.078 1.00 0.00 H new ATOM 0 HA ILE X 14 52.806 13.367 0.626 1.00 0.00 H new ATOM 0 HB ILE X 14 51.802 12.978 2.977 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.666 12.115 2.240 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.138 13.780 2.390 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.494 10.850 4.049 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.259 10.591 2.794 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.963 10.207 2.458 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.247 13.021 4.478 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.532 13.386 4.782 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.068 11.696 4.629 1.00 0.00 H new ATOM 255 N LYS X 15 52.066 11.235 -0.976 1.00 0.00 N ATOM 256 CA LYS X 15 52.101 10.099 -1.827 1.00 0.00 C ATOM 257 C LYS X 15 51.514 10.422 -3.131 1.00 0.00 C ATOM 258 O LYS X 15 51.631 9.700 -4.075 1.00 0.00 O ATOM 259 CB LYS X 15 51.130 9.308 -1.088 1.00 0.00 C ATOM 260 CG LYS X 15 50.618 8.067 -1.846 1.00 0.00 C ATOM 261 CD LYS X 15 51.810 7.228 -2.336 1.00 0.00 C ATOM 262 CE LYS X 15 51.314 5.878 -2.861 1.00 0.00 C ATOM 263 NZ LYS X 15 50.948 5.002 -1.713 1.00 0.00 N ATOM 0 H LYS X 15 51.525 12.013 -1.353 1.00 0.00 H new ATOM 0 HA LYS X 15 53.084 9.670 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.580 8.986 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.280 9.941 -0.834 1.00 0.00 H new ATOM 0 HG2 LYS X 15 49.983 7.467 -1.194 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.005 8.374 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.342 7.761 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.517 7.074 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS X 15 50.451 6.023 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.089 5.403 -3.462 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 50.627 4.079 -2.069 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 51.778 4.867 -1.101 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 50.183 5.447 -1.167 1.00 0.00 H new ATOM 277 N LYS X 16 50.842 11.493 -3.025 1.00 0.00 N ATOM 278 CA LYS X 16 50.059 12.198 -3.977 1.00 0.00 C ATOM 279 C LYS X 16 50.511 13.549 -3.684 1.00 0.00 C ATOM 280 O LYS X 16 50.814 14.339 -4.509 1.00 0.00 O ATOM 281 CB LYS X 16 48.806 12.065 -3.377 1.00 0.00 C ATOM 282 CG LYS X 16 47.716 13.107 -3.778 1.00 0.00 C ATOM 283 CD LYS X 16 46.845 12.543 -4.907 1.00 0.00 C ATOM 284 CE LYS X 16 45.736 13.542 -5.244 1.00 0.00 C ATOM 285 NZ LYS X 16 44.864 12.975 -6.312 1.00 0.00 N ATOM 0 H LYS X 16 50.820 11.979 -2.128 1.00 0.00 H new ATOM 0 HA LYS X 16 50.088 11.925 -5.032 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.424 11.070 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.941 12.114 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.096 13.348 -2.915 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.189 14.035 -4.100 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.455 12.350 -5.789 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.411 11.590 -4.604 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.145 13.759 -4.354 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.170 14.485 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.110 13.654 -6.541 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.433 12.789 -7.162 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.440 12.086 -5.978 1.00 0.00 H new ATOM 299 N LYS X 17 50.753 13.690 -2.369 1.00 0.00 N ATOM 300 CA LYS X 17 51.469 14.895 -2.014 1.00 0.00 C ATOM 301 C LYS X 17 52.818 14.308 -2.046 1.00 0.00 C ATOM 302 O LYS X 17 53.820 14.937 -1.705 1.00 0.00 O ATOM 303 CB LYS X 17 51.146 15.618 -0.711 1.00 0.00 C ATOM 304 CG LYS X 17 51.506 17.109 -0.825 1.00 0.00 C ATOM 305 CD LYS X 17 51.287 17.791 0.529 1.00 0.00 C ATOM 306 CE LYS X 17 51.834 19.218 0.478 1.00 0.00 C ATOM 307 NZ LYS X 17 51.218 19.945 -0.669 1.00 0.00 N ATOM 0 H LYS X 17 50.491 13.053 -1.616 1.00 0.00 H new ATOM 0 HA LYS X 17 51.236 15.737 -2.666 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.086 15.509 -0.480 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.700 15.165 0.111 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.544 17.221 -1.137 1.00 0.00 H new ATOM 0 HG3 LYS X 17 50.891 17.586 -1.588 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.225 17.806 0.772 1.00 0.00 H new ATOM 0 HD3 LYS X 17 51.786 17.227 1.317 1.00 0.00 H new ATOM 0 HE2 LYS X 17 51.615 19.737 1.411 1.00 0.00 H new ATOM 0 HE3 LYS X 17 52.919 19.200 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 51.368 20.968 -0.553 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 51.658 19.629 -1.557 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 50.198 19.746 -0.698 1.00 0.00 H new ATOM 321 N TRP X 18 52.839 13.055 -2.631 1.00 0.00 N ATOM 322 CA TRP X 18 54.157 12.436 -2.859 1.00 0.00 C ATOM 323 C TRP X 18 54.062 11.452 -3.988 1.00 0.00 C ATOM 324 O TRP X 18 55.003 10.701 -4.234 1.00 0.00 O ATOM 325 CB TRP X 18 54.861 11.864 -1.592 1.00 0.00 C ATOM 326 CG TRP X 18 56.354 11.868 -1.746 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.164 12.888 -1.383 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.225 10.812 -2.253 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.474 12.545 -1.661 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.570 11.277 -2.197 1.00 0.00 C ATOM 331 CE3 TRP X 18 56.987 9.509 -2.765 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.643 10.480 -2.633 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.065 8.703 -3.202 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.389 9.189 -3.138 1.00 0.00 C ATOM 0 H TRP X 18 52.026 12.513 -2.922 1.00 0.00 H new ATOM 0 HA TRP X 18 54.833 13.241 -3.147 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.582 12.456 -0.720 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.515 10.846 -1.410 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.840 13.821 -0.946 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.273 13.155 -1.491 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.977 9.131 -2.821 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.655 10.854 -2.581 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.874 7.712 -3.586 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.208 8.571 -3.476 1.00 0.00 H new ATOM 345 N ARG X 19 52.959 11.544 -4.796 1.00 0.00 N ATOM 346 CA ARG X 19 52.893 10.702 -6.004 1.00 0.00 C ATOM 347 C ARG X 19 53.547 11.481 -7.021 1.00 0.00 C ATOM 348 O ARG X 19 53.076 11.548 -8.154 1.00 0.00 O ATOM 349 CB ARG X 19 51.482 10.250 -6.547 1.00 0.00 C ATOM 350 CG ARG X 19 51.666 9.093 -7.544 1.00 0.00 C ATOM 351 CD ARG X 19 50.298 8.516 -7.920 1.00 0.00 C ATOM 352 NE ARG X 19 50.467 7.506 -9.001 1.00 0.00 N ATOM 353 CZ ARG X 19 50.935 7.867 -10.166 1.00 0.00 C ATOM 354 NH1 ARG X 19 52.184 7.638 -10.467 1.00 0.00 N ATOM 355 NH2 ARG X 19 50.153 8.456 -11.029 1.00 0.00 N ATOM 0 H ARG X 19 52.158 12.156 -4.637 1.00 0.00 H new ATOM 0 HA ARG X 19 53.348 9.748 -5.737 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.846 9.935 -5.720 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.982 11.088 -7.033 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.180 9.448 -8.437 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.291 8.316 -7.104 1.00 0.00 H new ATOM 0 HD2 ARG X 19 49.833 8.057 -7.048 1.00 0.00 H new ATOM 0 HD3 ARG X 19 49.634 9.314 -8.253 1.00 0.00 H new ATOM 0 HE ARG X 19 50.217 6.532 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG X 19 52.795 7.177 -9.793 1.00 0.00 H new ATOM 0 HH12 ARG X 19 52.549 7.920 -11.377 1.00 0.00 H new ATOM 0 HH21 ARG X 19 49.177 8.634 -10.794 1.00 0.00 H new ATOM 0 HH22 ARG X 19 50.518 8.738 -11.939 1.00 0.00 H new ATOM 369 N LYS X 20 54.549 12.208 -6.504 1.00 0.00 N ATOM 370 CA LYS X 20 55.254 13.235 -7.201 1.00 0.00 C ATOM 371 C LYS X 20 54.911 14.394 -6.475 1.00 0.00 C ATOM 372 O LYS X 20 54.853 15.429 -7.003 1.00 0.00 O ATOM 373 CB LYS X 20 54.653 13.511 -8.497 1.00 0.00 C ATOM 374 CG LYS X 20 55.015 12.441 -9.562 1.00 0.00 C ATOM 375 CD LYS X 20 56.252 12.880 -10.355 1.00 0.00 C ATOM 376 CE LYS X 20 56.616 11.796 -11.372 1.00 0.00 C ATOM 377 NZ LYS X 20 56.864 10.510 -10.659 1.00 0.00 N ATOM 0 H LYS X 20 54.885 12.073 -5.551 1.00 0.00 H new ATOM 0 HA LYS X 20 56.306 12.968 -7.304 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.569 13.558 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.982 14.490 -8.845 1.00 0.00 H new ATOM 0 HG2 LYS X 20 55.206 11.484 -9.076 1.00 0.00 H new ATOM 0 HG3 LYS X 20 54.174 12.292 -10.239 1.00 0.00 H new ATOM 0 HD2 LYS X 20 56.054 13.822 -10.866 1.00 0.00 H new ATOM 0 HD3 LYS X 20 57.088 13.054 -9.678 1.00 0.00 H new ATOM 0 HE2 LYS X 20 55.809 11.674 -12.094 1.00 0.00 H new ATOM 0 HE3 LYS X 20 57.503 12.091 -11.932 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 57.467 9.898 -11.246 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 57.340 10.701 -9.754 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 55.958 10.033 -10.479 1.00 0.00 H new ATOM 391 N ALA X 21 54.476 14.226 -5.354 1.00 0.00 N ATOM 392 CA ALA X 21 53.877 15.300 -4.756 1.00 0.00 C ATOM 393 C ALA X 21 52.712 15.439 -5.559 1.00 0.00 C ATOM 394 O ALA X 21 52.364 16.543 -5.996 1.00 0.00 O ATOM 395 CB ALA X 21 54.701 16.587 -4.567 1.00 0.00 C ATOM 0 H ALA X 21 54.513 13.362 -4.813 1.00 0.00 H new ATOM 0 HA ALA X 21 53.692 15.122 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.087 17.344 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.572 16.373 -3.948 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.028 16.956 -5.539 1.00 0.00 H new ATOM 401 N VAL X 22 52.256 14.168 -5.975 1.00 0.00 N ATOM 402 CA VAL X 22 51.321 14.130 -7.074 1.00 0.00 C ATOM 403 C VAL X 22 51.778 15.187 -8.037 1.00 0.00 C ATOM 404 O VAL X 22 51.077 15.579 -8.965 1.00 0.00 O ATOM 405 CB VAL X 22 49.767 14.271 -6.850 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.384 15.729 -6.524 1.00 0.00 C ATOM 407 CG2 VAL X 22 49.009 13.818 -8.124 1.00 0.00 C ATOM 0 H VAL X 22 52.524 13.270 -5.573 1.00 0.00 H new ATOM 0 HA VAL X 22 51.364 13.093 -7.406 1.00 0.00 H new ATOM 0 HB VAL X 22 49.489 13.639 -6.007 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.306 15.797 -6.374 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.897 16.046 -5.616 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.677 16.376 -7.351 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.936 13.918 -7.963 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.309 14.441 -8.967 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.249 12.777 -8.339 1.00 0.00 H new ATOM 417 N ILE X 23 53.015 15.671 -7.784 1.00 0.00 N ATOM 418 CA ILE X 23 53.479 16.750 -8.731 1.00 0.00 C ATOM 419 C ILE X 23 54.969 17.065 -8.671 1.00 0.00 C ATOM 420 O ILE X 23 55.556 17.512 -9.656 1.00 0.00 O ATOM 421 CB ILE X 23 52.618 18.062 -8.538 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.117 18.578 -9.905 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.408 19.191 -7.847 1.00 0.00 C ATOM 424 CD1 ILE X 23 51.274 19.848 -9.719 1.00 0.00 C ATOM 0 H ILE X 23 53.651 15.390 -7.038 1.00 0.00 H new ATOM 0 HA ILE X 23 53.320 16.343 -9.730 1.00 0.00 H new ATOM 0 HB ILE X 23 51.779 17.791 -7.898 1.00 0.00 H new ATOM 0 HG12 ILE X 23 52.966 18.789 -10.555 1.00 0.00 H new ATOM 0 HG13 ILE X 23 51.523 17.808 -10.397 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.770 20.068 -7.739 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.734 18.857 -6.862 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.279 19.448 -8.450 1.00 0.00 H new ATOM 0 HD11 ILE X 23 50.928 20.200 -10.691 1.00 0.00 H new ATOM 0 HD12 ILE X 23 50.415 19.625 -9.087 1.00 0.00 H new ATOM 0 HD13 ILE X 23 51.880 20.621 -9.248 1.00 0.00 H new ATOM 436 N ALA X 24 55.575 16.827 -7.511 1.00 0.00 N ATOM 437 CA ALA X 24 56.977 17.082 -7.337 1.00 0.00 C ATOM 438 C ALA X 24 57.709 16.128 -6.510 1.00 0.00 C ATOM 439 O ALA X 24 58.908 16.210 -6.262 1.00 0.00 O ATOM 440 CB ALA X 24 57.064 18.381 -6.710 1.00 0.00 C ATOM 0 H ALA X 24 55.105 16.458 -6.685 1.00 0.00 H new ATOM 0 HA ALA X 24 57.441 17.006 -8.320 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.111 18.638 -6.548 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.603 19.128 -7.356 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.544 18.358 -5.752 1.00 0.00 H new ATOM 446 N TRP X 25 56.955 15.314 -6.095 1.00 0.00 N ATOM 447 CA TRP X 25 57.441 14.249 -5.178 1.00 0.00 C ATOM 448 C TRP X 25 57.907 14.903 -3.871 1.00 0.00 C ATOM 449 O TRP X 25 58.857 15.667 -3.938 1.00 0.00 O ATOM 450 CB TRP X 25 58.587 13.437 -5.877 1.00 0.00 C ATOM 451 CG TRP X 25 59.965 13.870 -5.449 1.00 0.00 C ATOM 452 CD1 TRP X 25 60.515 13.626 -4.236 1.00 0.00 C ATOM 453 CD2 TRP X 25 60.971 14.597 -6.214 1.00 0.00 C ATOM 454 NE1 TRP X 25 61.790 14.164 -4.202 1.00 0.00 N ATOM 455 CE2 TRP X 25 62.121 14.773 -5.394 1.00 0.00 C ATOM 456 CE3 TRP X 25 60.998 15.123 -7.532 1.00 0.00 C ATOM 457 CZ2 TRP X 25 63.262 15.449 -5.863 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.145 15.802 -8.008 1.00 0.00 C ATOM 459 CH2 TRP X 25 63.274 15.965 -7.174 1.00 0.00 C ATOM 460 OXT TRP X 25 57.080 14.975 -2.982 1.00 0.00 O ATOM 0 H TRP X 25 55.960 15.274 -6.318 1.00 0.00 H new ATOM 0 HA TRP X 25 56.644 13.545 -4.941 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.461 12.377 -5.655 1.00 0.00 H new ATOM 0 HB3 TRP X 25 58.497 13.549 -6.957 1.00 0.00 H new ATOM 0 HD1 TRP X 25 60.036 13.097 -3.425 1.00 0.00 H new ATOM 0 HE1 TRP X 25 62.410 14.116 -3.393 1.00 0.00 H new ATOM 0 HE3 TRP X 25 60.139 15.004 -8.175 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 64.123 15.572 -5.223 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 62.157 16.197 -9.013 1.00 0.00 H new ATOM 0 HH2 TRP X 25 64.146 16.485 -7.542 1.00 0.00 H new TER 471 TRP X 25