USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 236 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 : A 1 LYS N :NH3+ -156:sc= -0.0899 (180deg=-0.626) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc=-0.000915 (180deg=-0.146) USER MOD Single : A 2 LYS NZ :NH3+ 144:sc= -0.404 (180deg=-1.84!) USER MOD Single : A 10 HIS : no HD1:sc= -0.854 K(o=-0.85,f=-3.4!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0127 X(o=-0.013,f=-0.11) USER MOD Single : A 14 HIS : no HD1:sc= -2.66 K(o=-2.7,f=-4.9!) USER MOD Single : A 18 HIS : no HD1:sc= -4.9! C(o=-4.9!,f=-7.5!) USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= -0.425 (180deg=-1.78!) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.866! (180deg=-3.02!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 19.866 17.606 -6.059 1.00 0.00 N ATOM 2 CA LYS A 1 19.193 16.788 -5.019 1.00 0.00 C ATOM 3 C LYS A 1 19.360 15.313 -5.369 1.00 0.00 C ATOM 4 O LYS A 1 19.155 14.915 -6.521 1.00 0.00 O ATOM 5 CB LYS A 1 17.700 17.145 -4.958 1.00 0.00 C ATOM 6 CG LYS A 1 17.523 18.600 -4.498 1.00 0.00 C ATOM 7 CD LYS A 1 17.859 18.720 -3.009 1.00 0.00 C ATOM 8 CE LYS A 1 17.427 20.093 -2.498 1.00 0.00 C ATOM 9 NZ LYS A 1 15.956 20.101 -2.300 1.00 0.00 N ATOM 0 H1 LYS A 1 20.120 18.533 -5.661 1.00 0.00 H new ATOM 0 H2 LYS A 1 20.727 17.119 -6.380 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.223 17.740 -6.865 1.00 0.00 H new ATOM 0 HA LYS A 1 19.640 16.989 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.245 17.008 -5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.185 16.473 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.171 19.256 -5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.498 18.925 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.353 17.935 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.929 18.583 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.933 20.321 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.714 20.866 -3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.688 20.924 -1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.482 20.156 -3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.666 19.228 -1.814 1.00 0.00 H new ATOM 25 N LYS A 2 19.725 14.507 -4.382 1.00 0.00 N ATOM 26 CA LYS A 2 19.906 13.080 -4.602 1.00 0.00 C ATOM 27 C LYS A 2 18.605 12.336 -4.309 1.00 0.00 C ATOM 28 O LYS A 2 18.234 11.404 -5.025 1.00 0.00 O ATOM 29 CB LYS A 2 21.014 12.544 -3.689 1.00 0.00 C ATOM 30 CG LYS A 2 22.305 13.346 -3.897 1.00 0.00 C ATOM 31 CD LYS A 2 23.440 12.706 -3.088 1.00 0.00 C ATOM 32 CE LYS A 2 24.161 11.661 -3.949 1.00 0.00 C ATOM 33 NZ LYS A 2 24.649 12.303 -5.202 1.00 0.00 N ATOM 0 H LYS A 2 19.901 14.815 -3.426 1.00 0.00 H new ATOM 0 HA LYS A 2 20.187 12.921 -5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.700 12.609 -2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 2 21.193 11.490 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.566 13.368 -4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.158 14.380 -3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.144 13.472 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.040 12.237 -2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.998 11.233 -3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.484 10.841 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.564 11.888 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.960 12.145 -5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.764 13.325 -5.046 1.00 0.00 H new ATOM 47 N ALA A 3 17.925 12.739 -3.245 1.00 0.00 N ATOM 48 CA ALA A 3 16.678 12.091 -2.860 1.00 0.00 C ATOM 49 C ALA A 3 15.563 12.431 -3.846 1.00 0.00 C ATOM 50 O ALA A 3 14.635 13.172 -3.521 1.00 0.00 O ATOM 51 CB ALA A 3 16.281 12.527 -1.445 1.00 0.00 C ATOM 0 H ALA A 3 18.212 13.506 -2.637 1.00 0.00 H new ATOM 0 HA ALA A 3 16.829 11.012 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.348 12.039 -1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.066 12.244 -0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.147 13.608 -1.422 1.00 0.00 H new ATOM 57 N LEU A 4 15.661 11.889 -5.054 1.00 0.00 N ATOM 58 CA LEU A 4 14.654 12.143 -6.080 1.00 0.00 C ATOM 59 C LEU A 4 13.899 10.866 -6.413 1.00 0.00 C ATOM 60 O LEU A 4 12.818 10.605 -5.880 1.00 0.00 O ATOM 61 CB LEU A 4 15.322 12.680 -7.351 1.00 0.00 C ATOM 62 CG LEU A 4 15.621 14.172 -7.192 1.00 0.00 C ATOM 63 CD1 LEU A 4 16.685 14.591 -8.206 1.00 0.00 C ATOM 64 CD2 LEU A 4 14.350 14.979 -7.442 1.00 0.00 C ATOM 0 H LEU A 4 16.421 11.275 -5.347 1.00 0.00 H new ATOM 0 HA LEU A 4 13.953 12.883 -5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 4 16.245 12.134 -7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.670 12.520 -8.210 1.00 0.00 H new ATOM 0 HG LEU A 4 15.982 14.359 -6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.897 15.654 -8.092 1.00 0.00 H new ATOM 0 HD12 LEU A 4 17.596 14.018 -8.035 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.321 14.400 -9.215 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.565 16.041 -7.328 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.991 14.788 -8.453 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.585 14.685 -6.723 1.00 0.00 H new ATOM 76 N LEU A 5 14.485 10.075 -7.298 1.00 0.00 N ATOM 77 CA LEU A 5 13.887 8.814 -7.724 1.00 0.00 C ATOM 78 C LEU A 5 13.490 7.975 -6.521 1.00 0.00 C ATOM 79 O LEU A 5 12.373 7.464 -6.440 1.00 0.00 O ATOM 80 CB LEU A 5 14.875 8.021 -8.587 1.00 0.00 C ATOM 81 CG LEU A 5 16.318 8.320 -8.151 1.00 0.00 C ATOM 82 CD1 LEU A 5 17.131 7.024 -8.137 1.00 0.00 C ATOM 83 CD2 LEU A 5 16.959 9.314 -9.127 1.00 0.00 C ATOM 0 H LEU A 5 15.381 10.284 -7.739 1.00 0.00 H new ATOM 0 HA LEU A 5 12.996 9.045 -8.309 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.673 6.954 -8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 14.743 8.282 -9.637 1.00 0.00 H new ATOM 0 HG LEU A 5 16.307 8.752 -7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.154 7.239 -7.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.681 6.320 -7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.138 6.588 -9.136 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.982 9.523 -8.814 1.00 0.00 H new ATOM 0 HD22 LEU A 5 16.967 8.886 -10.129 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.385 10.240 -9.132 1.00 0.00 H new ATOM 95 N ALA A 6 14.423 7.838 -5.595 1.00 0.00 N ATOM 96 CA ALA A 6 14.186 7.051 -4.386 1.00 0.00 C ATOM 97 C ALA A 6 12.853 7.423 -3.766 1.00 0.00 C ATOM 98 O ALA A 6 12.074 6.559 -3.362 1.00 0.00 O ATOM 99 CB ALA A 6 15.308 7.291 -3.377 1.00 0.00 C ATOM 0 H ALA A 6 15.351 8.258 -5.652 1.00 0.00 H new ATOM 0 HA ALA A 6 14.166 5.996 -4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.123 6.701 -2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.261 6.995 -3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.342 8.348 -3.115 1.00 0.00 H new ATOM 105 N LEU A 7 12.597 8.717 -3.708 1.00 0.00 N ATOM 106 CA LEU A 7 11.347 9.218 -3.152 1.00 0.00 C ATOM 107 C LEU A 7 10.195 8.776 -4.027 1.00 0.00 C ATOM 108 O LEU A 7 9.313 8.034 -3.595 1.00 0.00 O ATOM 109 CB LEU A 7 11.370 10.746 -3.095 1.00 0.00 C ATOM 110 CG LEU A 7 11.861 11.214 -1.726 1.00 0.00 C ATOM 111 CD1 LEU A 7 13.242 10.626 -1.435 1.00 0.00 C ATOM 112 CD2 LEU A 7 11.945 12.738 -1.730 1.00 0.00 C ATOM 0 H LEU A 7 13.235 9.442 -4.038 1.00 0.00 H new ATOM 0 HA LEU A 7 11.225 8.821 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.022 11.137 -3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.372 11.140 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 7 11.167 10.879 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.583 10.965 -0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.183 9.538 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.946 10.955 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.294 13.086 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.642 13.062 -2.503 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.959 13.156 -1.932 1.00 0.00 H new ATOM 124 N ALA A 8 10.232 9.237 -5.264 1.00 0.00 N ATOM 125 CA ALA A 8 9.208 8.897 -6.242 1.00 0.00 C ATOM 126 C ALA A 8 8.901 7.417 -6.147 1.00 0.00 C ATOM 127 O ALA A 8 7.750 7.005 -5.987 1.00 0.00 O ATOM 128 CB ALA A 8 9.711 9.216 -7.651 1.00 0.00 C ATOM 0 H ALA A 8 10.964 9.852 -5.619 1.00 0.00 H new ATOM 0 HA ALA A 8 8.308 9.478 -6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.941 8.960 -8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.940 10.279 -7.724 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.611 8.637 -7.856 1.00 0.00 H new ATOM 134 N LEU A 9 9.961 6.638 -6.235 1.00 0.00 N ATOM 135 CA LEU A 9 9.859 5.186 -6.148 1.00 0.00 C ATOM 136 C LEU A 9 9.217 4.784 -4.825 1.00 0.00 C ATOM 137 O LEU A 9 8.129 4.213 -4.786 1.00 0.00 O ATOM 138 CB LEU A 9 11.258 4.558 -6.257 1.00 0.00 C ATOM 139 CG LEU A 9 11.166 3.038 -6.077 1.00 0.00 C ATOM 140 CD1 LEU A 9 10.701 2.393 -7.382 1.00 0.00 C ATOM 141 CD2 LEU A 9 12.541 2.479 -5.698 1.00 0.00 C ATOM 0 H LEU A 9 10.911 6.985 -6.368 1.00 0.00 H new ATOM 0 HA LEU A 9 9.237 4.826 -6.968 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.696 4.792 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.916 4.983 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 9 10.451 2.814 -5.285 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.637 1.313 -7.251 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.721 2.785 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.414 2.621 -8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.472 1.399 -5.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.257 2.706 -6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.874 2.934 -4.765 1.00 0.00 H new ATOM 153 N HIS A 10 9.907 5.089 -3.748 1.00 0.00 N ATOM 154 CA HIS A 10 9.418 4.766 -2.411 1.00 0.00 C ATOM 155 C HIS A 10 7.975 5.227 -2.241 1.00 0.00 C ATOM 156 O HIS A 10 7.190 4.601 -1.528 1.00 0.00 O ATOM 157 CB HIS A 10 10.309 5.437 -1.362 1.00 0.00 C ATOM 158 CG HIS A 10 9.816 5.100 0.017 1.00 0.00 C ATOM 159 ND1 HIS A 10 10.195 3.943 0.679 1.00 0.00 N ATOM 160 CD2 HIS A 10 8.975 5.764 0.872 1.00 0.00 C ATOM 161 CE1 HIS A 10 9.588 3.947 1.879 1.00 0.00 C ATOM 162 NE2 HIS A 10 8.832 5.035 2.047 1.00 0.00 N ATOM 0 H HIS A 10 10.811 5.561 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 10 9.451 3.685 -2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 10 11.340 5.104 -1.481 1.00 0.00 H new ATOM 0 HB3 HIS A 10 10.305 6.517 -1.506 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.496 6.710 0.664 1.00 0.00 H new ATOM 0 HE1 HIS A 10 9.698 3.166 2.617 1.00 0.00 H new ATOM 0 HE2 HIS A 10 8.270 5.279 2.863 1.00 0.00 H new ATOM 171 N HIS A 11 7.637 6.331 -2.889 1.00 0.00 N ATOM 172 CA HIS A 11 6.288 6.876 -2.789 1.00 0.00 C ATOM 173 C HIS A 11 5.393 6.414 -3.939 1.00 0.00 C ATOM 174 O HIS A 11 4.308 6.974 -4.143 1.00 0.00 O ATOM 175 CB HIS A 11 6.335 8.405 -2.761 1.00 0.00 C ATOM 176 CG HIS A 11 6.962 8.865 -1.472 1.00 0.00 C ATOM 177 ND1 HIS A 11 6.421 8.551 -0.231 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.085 9.610 -1.216 1.00 0.00 C ATOM 179 CE1 HIS A 11 7.217 9.103 0.708 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.248 9.759 0.163 1.00 0.00 N ATOM 0 H HIS A 11 8.270 6.865 -3.485 1.00 0.00 H new ATOM 0 HA HIS A 11 5.859 6.501 -1.860 1.00 0.00 H new ATOM 0 HB2 HIS A 11 6.909 8.777 -3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.328 8.812 -2.853 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.744 10.020 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.043 9.025 1.771 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.992 10.259 0.649 1.00 0.00 H new ATOM 189 N LEU A 12 5.821 5.394 -4.680 1.00 0.00 N ATOM 190 CA LEU A 12 4.999 4.883 -5.780 1.00 0.00 C ATOM 191 C LEU A 12 3.749 4.239 -5.203 1.00 0.00 C ATOM 192 O LEU A 12 2.625 4.666 -5.470 1.00 0.00 O ATOM 193 CB LEU A 12 5.759 3.837 -6.605 1.00 0.00 C ATOM 194 CG LEU A 12 6.236 4.455 -7.925 1.00 0.00 C ATOM 195 CD1 LEU A 12 7.082 3.438 -8.694 1.00 0.00 C ATOM 196 CD2 LEU A 12 5.029 4.864 -8.779 1.00 0.00 C ATOM 0 H LEU A 12 6.710 4.913 -4.546 1.00 0.00 H new ATOM 0 HA LEU A 12 4.741 5.717 -6.433 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.613 3.465 -6.038 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.114 2.982 -6.807 1.00 0.00 H new ATOM 0 HG LEU A 12 6.837 5.338 -7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.419 3.880 -9.631 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.947 3.156 -8.094 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.483 2.552 -8.905 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.377 5.302 -9.715 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.421 3.985 -8.994 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.431 5.596 -8.236 1.00 0.00 H new ATOM 208 N ALA A 13 3.969 3.217 -4.395 1.00 0.00 N ATOM 209 CA ALA A 13 2.876 2.502 -3.747 1.00 0.00 C ATOM 210 C ALA A 13 3.408 1.734 -2.550 1.00 0.00 C ATOM 211 O ALA A 13 4.600 1.432 -2.482 1.00 0.00 O ATOM 212 CB ALA A 13 2.218 1.519 -4.721 1.00 0.00 C ATOM 0 H ALA A 13 4.897 2.860 -4.169 1.00 0.00 H new ATOM 0 HA ALA A 13 2.132 3.230 -3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.405 0.996 -4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.822 2.065 -5.577 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.958 0.795 -5.063 1.00 0.00 H new ATOM 218 N HIS A 14 2.529 1.413 -1.616 1.00 0.00 N ATOM 219 CA HIS A 14 2.938 0.666 -0.432 1.00 0.00 C ATOM 220 C HIS A 14 3.644 -0.616 -0.845 1.00 0.00 C ATOM 221 O HIS A 14 4.556 -1.090 -0.168 1.00 0.00 O ATOM 222 CB HIS A 14 1.713 0.343 0.422 1.00 0.00 C ATOM 223 CG HIS A 14 1.270 -1.073 0.189 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.888 -2.156 0.793 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.274 -1.598 -0.591 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.263 -3.269 0.371 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.269 -2.983 -0.474 1.00 0.00 N ATOM 0 H HIS A 14 1.538 1.653 -1.650 1.00 0.00 H new ATOM 0 HA HIS A 14 3.629 1.272 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.948 0.488 1.476 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.902 1.029 0.179 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.404 -1.023 -1.204 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.531 -4.269 0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.360 -3.641 -0.935 1.00 0.00 H new ATOM 236 N LEU A 15 3.215 -1.149 -1.975 1.00 0.00 N ATOM 237 CA LEU A 15 3.797 -2.367 -2.519 1.00 0.00 C ATOM 238 C LEU A 15 5.225 -2.094 -2.926 1.00 0.00 C ATOM 239 O LEU A 15 5.976 -3.006 -3.271 1.00 0.00 O ATOM 240 CB LEU A 15 3.013 -2.803 -3.754 1.00 0.00 C ATOM 241 CG LEU A 15 1.797 -3.638 -3.341 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.897 -3.855 -4.558 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.257 -4.997 -2.807 1.00 0.00 C ATOM 0 H LEU A 15 2.461 -0.756 -2.538 1.00 0.00 H new ATOM 0 HA LEU A 15 3.762 -3.152 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.688 -1.927 -4.315 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.655 -3.385 -4.415 1.00 0.00 H new ATOM 0 HG LEU A 15 1.247 -3.111 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.030 -4.449 -4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.564 -2.890 -4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.454 -4.381 -5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.388 -5.586 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.809 -5.525 -3.584 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.902 -4.848 -1.941 1.00 0.00 H new ATOM 255 N ALA A 16 5.577 -0.821 -2.900 1.00 0.00 N ATOM 256 CA ALA A 16 6.912 -0.404 -3.285 1.00 0.00 C ATOM 257 C ALA A 16 7.659 0.180 -2.101 1.00 0.00 C ATOM 258 O ALA A 16 8.850 -0.054 -1.934 1.00 0.00 O ATOM 259 CB ALA A 16 6.827 0.636 -4.408 1.00 0.00 C ATOM 0 H ALA A 16 4.959 -0.061 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 16 7.457 -1.279 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.832 0.946 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.323 0.200 -5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.265 1.503 -4.060 1.00 0.00 H new ATOM 265 N LEU A 17 6.946 0.945 -1.292 1.00 0.00 N ATOM 266 CA LEU A 17 7.535 1.592 -0.123 1.00 0.00 C ATOM 267 C LEU A 17 8.545 0.681 0.554 1.00 0.00 C ATOM 268 O LEU A 17 9.657 1.090 0.891 1.00 0.00 O ATOM 269 CB LEU A 17 6.416 2.000 0.852 1.00 0.00 C ATOM 270 CG LEU A 17 6.168 0.935 1.939 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.200 1.087 3.064 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.760 1.125 2.524 1.00 0.00 C ATOM 0 H LEU A 17 5.952 1.136 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 17 8.070 2.486 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.678 2.946 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.495 2.168 0.294 1.00 0.00 H new ATOM 0 HG LEU A 17 6.258 -0.056 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.019 0.331 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.203 0.959 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.112 2.079 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.581 0.374 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.679 2.120 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.019 1.017 1.732 1.00 0.00 H new ATOM 284 N HIS A 18 8.140 -0.552 0.732 1.00 0.00 N ATOM 285 CA HIS A 18 8.989 -1.554 1.367 1.00 0.00 C ATOM 286 C HIS A 18 10.086 -1.977 0.419 1.00 0.00 C ATOM 287 O HIS A 18 11.269 -2.002 0.770 1.00 0.00 O ATOM 288 CB HIS A 18 8.146 -2.763 1.757 1.00 0.00 C ATOM 289 CG HIS A 18 7.758 -3.532 0.531 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.338 -4.745 0.200 1.00 0.00 N ATOM 291 CD2 HIS A 18 6.847 -3.267 -0.455 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.771 -5.162 -0.945 1.00 0.00 C ATOM 293 NE2 HIS A 18 6.854 -4.299 -1.388 1.00 0.00 N ATOM 0 H HIS A 18 7.223 -0.896 0.447 1.00 0.00 H new ATOM 0 HA HIS A 18 9.442 -1.126 2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.707 -3.404 2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.253 -2.438 2.290 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.218 -2.390 -0.502 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.026 -6.084 -1.446 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.282 -4.379 -2.229 1.00 0.00 H new ATOM 302 N LEU A 19 9.678 -2.298 -0.792 1.00 0.00 N ATOM 303 CA LEU A 19 10.623 -2.711 -1.816 1.00 0.00 C ATOM 304 C LEU A 19 11.646 -1.606 -1.995 1.00 0.00 C ATOM 305 O LEU A 19 12.805 -1.849 -2.338 1.00 0.00 O ATOM 306 CB LEU A 19 9.886 -2.986 -3.140 1.00 0.00 C ATOM 307 CG LEU A 19 10.706 -3.914 -4.057 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.746 -3.100 -4.836 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.418 -4.991 -3.229 1.00 0.00 C ATOM 0 H LEU A 19 8.703 -2.282 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 19 11.124 -3.631 -1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.918 -3.441 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.692 -2.044 -3.653 1.00 0.00 H new ATOM 0 HG LEU A 19 10.024 -4.396 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.320 -3.765 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.240 -2.351 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.418 -2.604 -4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.993 -5.638 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.089 -4.516 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.679 -5.586 -2.693 1.00 0.00 H new ATOM 321 N ALA A 20 11.198 -0.386 -1.731 1.00 0.00 N ATOM 322 CA ALA A 20 12.063 0.781 -1.838 1.00 0.00 C ATOM 323 C ALA A 20 13.070 0.769 -0.707 1.00 0.00 C ATOM 324 O ALA A 20 14.271 0.922 -0.930 1.00 0.00 O ATOM 325 CB ALA A 20 11.235 2.067 -1.790 1.00 0.00 C ATOM 0 H ALA A 20 10.242 -0.179 -1.442 1.00 0.00 H new ATOM 0 HA ALA A 20 12.589 0.746 -2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.897 2.929 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.526 2.074 -2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.691 2.115 -0.847 1.00 0.00 H new ATOM 331 N LEU A 21 12.579 0.563 0.501 1.00 0.00 N ATOM 332 CA LEU A 21 13.460 0.505 1.660 1.00 0.00 C ATOM 333 C LEU A 21 14.581 -0.475 1.370 1.00 0.00 C ATOM 334 O LEU A 21 15.763 -0.150 1.487 1.00 0.00 O ATOM 335 CB LEU A 21 12.689 0.032 2.894 1.00 0.00 C ATOM 336 CG LEU A 21 11.677 1.100 3.315 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.614 0.471 4.221 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.390 2.227 4.073 1.00 0.00 C ATOM 0 H LEU A 21 11.588 0.434 0.708 1.00 0.00 H new ATOM 0 HA LEU A 21 13.861 1.499 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.174 -0.904 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.381 -0.168 3.712 1.00 0.00 H new ATOM 0 HG LEU A 21 11.202 1.511 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.894 1.233 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.099 -0.323 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.092 0.055 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.663 2.983 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.872 1.820 4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.142 2.680 3.428 1.00 0.00 H new ATOM 350 N ALA A 22 14.177 -1.669 0.975 1.00 0.00 N ATOM 351 CA ALA A 22 15.120 -2.730 0.643 1.00 0.00 C ATOM 352 C ALA A 22 16.069 -2.272 -0.455 1.00 0.00 C ATOM 353 O ALA A 22 17.204 -2.739 -0.544 1.00 0.00 O ATOM 354 CB ALA A 22 14.359 -3.964 0.169 1.00 0.00 C ATOM 0 H ALA A 22 13.197 -1.932 0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 15.698 -2.973 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.067 -4.755 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.693 -4.307 0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.772 -3.713 -0.715 1.00 0.00 H new ATOM 360 N LEU A 23 15.590 -1.373 -1.295 1.00 0.00 N ATOM 361 CA LEU A 23 16.393 -0.850 -2.398 1.00 0.00 C ATOM 362 C LEU A 23 17.298 0.261 -1.892 1.00 0.00 C ATOM 363 O LEU A 23 18.500 0.292 -2.173 1.00 0.00 O ATOM 364 CB LEU A 23 15.472 -0.306 -3.497 1.00 0.00 C ATOM 365 CG LEU A 23 16.162 -0.426 -4.863 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.108 -0.534 -5.968 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.037 0.807 -5.121 1.00 0.00 C ATOM 0 H LEU A 23 14.648 -0.986 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 23 17.005 -1.653 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.533 -0.860 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.226 0.736 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 23 16.787 -1.319 -4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.603 -0.619 -6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.491 -1.416 -5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.479 0.356 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.522 0.712 -6.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.416 1.703 -5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.796 0.884 -4.342 1.00 0.00 H new ATOM 379 N LYS A 24 16.699 1.168 -1.140 1.00 0.00 N ATOM 380 CA LYS A 24 17.425 2.298 -0.574 1.00 0.00 C ATOM 381 C LYS A 24 18.468 1.802 0.413 1.00 0.00 C ATOM 382 O LYS A 24 19.621 2.222 0.384 1.00 0.00 O ATOM 383 CB LYS A 24 16.448 3.251 0.136 1.00 0.00 C ATOM 384 CG LYS A 24 16.831 4.714 -0.146 1.00 0.00 C ATOM 385 CD LYS A 24 17.786 5.224 0.943 1.00 0.00 C ATOM 386 CE LYS A 24 16.990 5.608 2.194 1.00 0.00 C ATOM 387 NZ LYS A 24 15.884 6.529 1.814 1.00 0.00 N ATOM 0 H LYS A 24 15.707 1.146 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 24 17.923 2.836 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.431 3.062 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.463 3.064 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.306 4.793 -1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.935 5.334 -0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.517 4.453 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.343 6.086 0.576 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.586 4.714 2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.644 6.089 2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.677 7.169 2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.167 7.088 0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.034 5.975 1.585 1.00 0.00 H new ATOM 401 N LYS A 25 18.049 0.906 1.284 1.00 0.00 N ATOM 402 CA LYS A 25 18.938 0.341 2.288 1.00 0.00 C ATOM 403 C LYS A 25 19.919 -0.636 1.648 1.00 0.00 C ATOM 404 O LYS A 25 19.563 -1.381 0.732 1.00 0.00 O ATOM 405 CB LYS A 25 18.109 -0.385 3.350 1.00 0.00 C ATOM 406 CG LYS A 25 19.000 -0.780 4.534 1.00 0.00 C ATOM 407 CD LYS A 25 18.736 -2.240 4.907 1.00 0.00 C ATOM 408 CE LYS A 25 19.948 -3.097 4.538 1.00 0.00 C ATOM 409 NZ LYS A 25 21.135 -2.646 5.315 1.00 0.00 N ATOM 0 H LYS A 25 17.094 0.550 1.319 1.00 0.00 H new ATOM 0 HA LYS A 25 19.505 1.149 2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.299 0.259 3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.649 -1.274 2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.050 -0.644 4.274 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.797 -0.133 5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.534 -2.321 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.850 -2.603 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.741 -4.146 4.748 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.149 -3.019 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.762 -3.456 5.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.650 -1.922 4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.824 -2.244 6.222 1.00 0.00 H new ATOM 423 N ALA A 26 21.147 -0.643 2.146 1.00 0.00 N ATOM 424 CA ALA A 26 22.170 -1.545 1.633 1.00 0.00 C ATOM 425 C ALA A 26 22.519 -2.563 2.708 1.00 0.00 C ATOM 426 O ALA A 26 22.374 -3.742 2.460 1.00 0.00 O ATOM 427 CB ALA A 26 23.426 -0.762 1.240 1.00 0.00 C ATOM 428 OXT ALA A 26 22.917 -2.143 3.777 1.00 0.00 O ATOM 0 H ALA A 26 21.460 -0.036 2.903 1.00 0.00 H new ATOM 0 HA ALA A 26 21.787 -2.053 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 26 24.180 -1.451 0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 26 23.175 -0.035 0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.819 -0.242 2.114 1.00 0.00 H new TER 434 ALA A 26