USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 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= -0.0478 (180deg=-0.482) USER MOD Single : A 1 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.469) USER MOD Single : A 2 LYS NZ :NH3+ 140:sc= -0.242 (180deg=-1.38!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.594! C(o=-3.3!,f=-0.59!) USER MOD Single : A 11 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.014) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 18 HIS : no HD1:sc= -6.66! C(o=-6.7!,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00345) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc=-0.00418 (180deg=-2.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.140 13.821 -24.437 1.00 0.00 N ATOM 2 CA LYS A 1 3.479 12.934 -23.440 1.00 0.00 C ATOM 3 C LYS A 1 4.274 12.970 -22.141 1.00 0.00 C ATOM 4 O LYS A 1 5.383 12.438 -22.073 1.00 0.00 O ATOM 5 CB LYS A 1 3.428 11.493 -23.970 1.00 0.00 C ATOM 6 CG LYS A 1 2.464 11.398 -25.158 1.00 0.00 C ATOM 7 CD LYS A 1 1.017 11.370 -24.656 1.00 0.00 C ATOM 8 CE LYS A 1 0.063 11.656 -25.815 1.00 0.00 C ATOM 9 NZ LYS A 1 0.392 10.767 -26.962 1.00 0.00 N ATOM 0 H1 LYS A 1 3.442 14.129 -25.144 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.534 14.653 -23.954 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.906 13.301 -24.910 1.00 0.00 H new ATOM 0 HA LYS A 1 2.461 13.282 -23.263 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.425 11.175 -24.275 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.107 10.818 -23.177 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.610 12.248 -25.825 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.674 10.499 -25.737 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.792 10.397 -24.219 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.881 12.112 -23.869 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.968 11.494 -25.500 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.143 12.700 -26.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.427 10.707 -27.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.207 11.154 -27.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.626 9.817 -26.609 1.00 0.00 H new ATOM 25 N LYS A 2 3.701 13.577 -21.108 1.00 0.00 N ATOM 26 CA LYS A 2 4.370 13.653 -19.818 1.00 0.00 C ATOM 27 C LYS A 2 4.313 12.296 -19.126 1.00 0.00 C ATOM 28 O LYS A 2 3.528 11.425 -19.518 1.00 0.00 O ATOM 29 CB LYS A 2 3.689 14.699 -18.933 1.00 0.00 C ATOM 30 CG LYS A 2 3.953 16.104 -19.489 1.00 0.00 C ATOM 31 CD LYS A 2 2.978 17.101 -18.852 1.00 0.00 C ATOM 32 CE LYS A 2 3.736 18.032 -17.899 1.00 0.00 C ATOM 33 NZ LYS A 2 4.838 18.714 -18.636 1.00 0.00 N ATOM 0 H LYS A 2 2.783 14.020 -21.139 1.00 0.00 H new ATOM 0 HA LYS A 2 5.410 13.939 -19.979 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.616 14.510 -18.892 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.065 14.625 -17.913 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.981 16.401 -19.281 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.834 16.106 -20.573 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.482 17.685 -19.628 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.199 16.566 -18.309 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.054 18.771 -17.478 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.142 17.461 -17.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.900 19.706 -18.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.738 18.233 -18.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.646 18.680 -19.657 1.00 0.00 H new ATOM 47 N ALA A 3 5.119 12.123 -18.091 1.00 0.00 N ATOM 48 CA ALA A 3 5.121 10.866 -17.346 1.00 0.00 C ATOM 49 C ALA A 3 3.823 10.731 -16.559 1.00 0.00 C ATOM 50 O ALA A 3 3.834 10.446 -15.362 1.00 0.00 O ATOM 51 CB ALA A 3 6.311 10.817 -16.385 1.00 0.00 C ATOM 0 H ALA A 3 5.774 12.825 -17.748 1.00 0.00 H new ATOM 0 HA ALA A 3 5.205 10.041 -18.054 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.298 9.874 -15.838 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.239 10.895 -16.951 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.244 11.646 -15.681 1.00 0.00 H new ATOM 57 N LEU A 4 2.703 10.952 -17.240 1.00 0.00 N ATOM 58 CA LEU A 4 1.388 10.867 -16.610 1.00 0.00 C ATOM 59 C LEU A 4 0.976 9.415 -16.448 1.00 0.00 C ATOM 60 O LEU A 4 0.823 8.914 -15.335 1.00 0.00 O ATOM 61 CB LEU A 4 0.356 11.597 -17.474 1.00 0.00 C ATOM 62 CG LEU A 4 -0.457 12.574 -16.611 1.00 0.00 C ATOM 63 CD1 LEU A 4 -1.503 13.278 -17.485 1.00 0.00 C ATOM 64 CD2 LEU A 4 -1.165 11.823 -15.470 1.00 0.00 C ATOM 0 H LEU A 4 2.679 11.192 -18.231 1.00 0.00 H new ATOM 0 HA LEU A 4 1.438 11.334 -15.626 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.859 12.139 -18.275 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.310 10.875 -17.946 1.00 0.00 H new ATOM 0 HG LEU A 4 0.221 13.310 -16.180 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.081 13.972 -16.874 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.001 13.827 -18.282 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.171 12.536 -17.922 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.736 12.530 -14.869 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.839 11.076 -15.889 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.422 11.330 -14.843 1.00 0.00 H new ATOM 76 N LEU A 5 0.798 8.753 -17.578 1.00 0.00 N ATOM 77 CA LEU A 5 0.406 7.352 -17.587 1.00 0.00 C ATOM 78 C LEU A 5 1.184 6.596 -16.522 1.00 0.00 C ATOM 79 O LEU A 5 0.630 5.784 -15.776 1.00 0.00 O ATOM 80 CB LEU A 5 0.685 6.747 -18.966 1.00 0.00 C ATOM 81 CG LEU A 5 0.587 5.220 -18.901 1.00 0.00 C ATOM 82 CD1 LEU A 5 -0.815 4.804 -18.466 1.00 0.00 C ATOM 83 CD2 LEU A 5 0.880 4.639 -20.283 1.00 0.00 C ATOM 0 H LEU A 5 0.919 9.163 -18.504 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.660 7.274 -17.373 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.029 7.134 -19.693 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.678 7.041 -19.307 1.00 0.00 H new ATOM 0 HG LEU A 5 1.311 4.844 -18.178 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.875 3.717 -18.423 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.028 5.219 -17.481 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.545 5.179 -19.183 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.812 3.552 -20.243 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.154 5.022 -21.000 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.884 4.928 -20.594 1.00 0.00 H new ATOM 95 N ALA A 6 2.468 6.888 -16.460 1.00 0.00 N ATOM 96 CA ALA A 6 3.348 6.259 -15.485 1.00 0.00 C ATOM 97 C ALA A 6 2.716 6.313 -14.108 1.00 0.00 C ATOM 98 O ALA A 6 2.601 5.295 -13.432 1.00 0.00 O ATOM 99 CB ALA A 6 4.699 6.978 -15.452 1.00 0.00 C ATOM 0 H ALA A 6 2.930 7.559 -17.074 1.00 0.00 H new ATOM 0 HA ALA A 6 3.502 5.219 -15.774 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.348 6.499 -14.719 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.163 6.926 -16.437 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.549 8.022 -15.176 1.00 0.00 H new ATOM 105 N LEU A 7 2.297 7.506 -13.716 1.00 0.00 N ATOM 106 CA LEU A 7 1.658 7.700 -12.412 1.00 0.00 C ATOM 107 C LEU A 7 0.410 6.850 -12.325 1.00 0.00 C ATOM 108 O LEU A 7 0.168 6.160 -11.337 1.00 0.00 O ATOM 109 CB LEU A 7 1.257 9.168 -12.203 1.00 0.00 C ATOM 110 CG LEU A 7 2.284 10.099 -12.839 1.00 0.00 C ATOM 111 CD1 LEU A 7 1.891 11.547 -12.565 1.00 0.00 C ATOM 112 CD2 LEU A 7 3.665 9.819 -12.249 1.00 0.00 C ATOM 0 H LEU A 7 2.385 8.355 -14.275 1.00 0.00 H new ATOM 0 HA LEU A 7 2.375 7.412 -11.644 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.275 9.348 -12.640 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.176 9.381 -11.137 1.00 0.00 H new ATOM 0 HG LEU A 7 2.314 9.929 -13.915 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.623 12.215 -13.018 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.907 11.744 -12.991 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.861 11.718 -11.489 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.397 10.485 -12.705 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.642 9.988 -11.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.943 8.784 -12.448 1.00 0.00 H new ATOM 124 N ALA A 8 -0.376 6.917 -13.379 1.00 0.00 N ATOM 125 CA ALA A 8 -1.622 6.166 -13.458 1.00 0.00 C ATOM 126 C ALA A 8 -1.415 4.745 -12.982 1.00 0.00 C ATOM 127 O ALA A 8 -2.118 4.254 -12.096 1.00 0.00 O ATOM 128 CB ALA A 8 -2.120 6.134 -14.899 1.00 0.00 C ATOM 0 H ALA A 8 -0.176 7.487 -14.201 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.358 6.658 -12.821 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.052 5.571 -14.950 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.292 7.152 -15.247 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.372 5.656 -15.532 1.00 0.00 H new ATOM 134 N LEU A 9 -0.451 4.094 -13.594 1.00 0.00 N ATOM 135 CA LEU A 9 -0.137 2.705 -13.261 1.00 0.00 C ATOM 136 C LEU A 9 0.830 2.620 -12.078 1.00 0.00 C ATOM 137 O LEU A 9 1.152 1.524 -11.610 1.00 0.00 O ATOM 138 CB LEU A 9 0.458 1.987 -14.482 1.00 0.00 C ATOM 139 CG LEU A 9 1.918 2.422 -14.705 1.00 0.00 C ATOM 140 CD1 LEU A 9 2.850 1.232 -14.449 1.00 0.00 C ATOM 141 CD2 LEU A 9 2.099 2.903 -16.148 1.00 0.00 C ATOM 0 H LEU A 9 0.134 4.496 -14.326 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.066 2.212 -12.973 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.412 0.908 -14.335 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.134 2.213 -15.369 1.00 0.00 H new ATOM 0 HG LEU A 9 2.160 3.233 -14.018 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.884 1.539 -14.607 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.726 0.887 -13.422 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.603 0.422 -15.136 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.133 3.210 -16.302 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.855 2.093 -16.835 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.438 3.749 -16.335 1.00 0.00 H new ATOM 153 N HIS A 10 1.287 3.775 -11.603 1.00 0.00 N ATOM 154 CA HIS A 10 2.220 3.831 -10.475 1.00 0.00 C ATOM 155 C HIS A 10 1.472 3.677 -9.151 1.00 0.00 C ATOM 156 O HIS A 10 0.579 2.840 -9.023 1.00 0.00 O ATOM 157 CB HIS A 10 2.964 5.177 -10.491 1.00 0.00 C ATOM 158 CG HIS A 10 4.229 5.088 -9.688 1.00 0.00 C ATOM 159 ND1 HIS A 10 4.564 5.575 -8.448 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 5.360 4.447 -10.164 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 5.884 5.241 -8.154 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 6.316 4.565 -9.223 1.00 0.00 N flip ATOM 0 H HIS A 10 1.028 4.687 -11.980 1.00 0.00 H new ATOM 0 HA HIS A 10 2.934 3.013 -10.570 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.197 5.458 -11.518 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.322 5.959 -10.084 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.458 3.945 -11.115 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.438 5.477 -7.257 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.258 4.184 -9.315 1.00 0.00 H new ATOM 171 N HIS A 11 1.844 4.507 -8.181 1.00 0.00 N ATOM 172 CA HIS A 11 1.216 4.498 -6.863 1.00 0.00 C ATOM 173 C HIS A 11 1.245 3.111 -6.236 1.00 0.00 C ATOM 174 O HIS A 11 0.276 2.682 -5.604 1.00 0.00 O ATOM 175 CB HIS A 11 -0.220 5.005 -6.973 1.00 0.00 C ATOM 176 CG HIS A 11 -0.189 6.454 -7.361 1.00 0.00 C ATOM 177 ND1 HIS A 11 0.252 7.437 -6.495 1.00 0.00 N ATOM 178 CD2 HIS A 11 -0.552 7.104 -8.514 1.00 0.00 C ATOM 179 CE1 HIS A 11 0.137 8.617 -7.129 1.00 0.00 C ATOM 180 NE2 HIS A 11 -0.350 8.470 -8.363 1.00 0.00 N ATOM 0 H HIS A 11 2.584 5.201 -8.285 1.00 0.00 H new ATOM 0 HA HIS A 11 1.785 5.161 -6.211 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.769 4.426 -7.716 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.739 4.879 -6.023 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.936 6.626 -9.403 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.406 9.568 -6.693 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.534 9.203 -9.048 1.00 0.00 H new ATOM 189 N LEU A 12 2.375 2.428 -6.377 1.00 0.00 N ATOM 190 CA LEU A 12 2.527 1.107 -5.783 1.00 0.00 C ATOM 191 C LEU A 12 2.676 1.263 -4.285 1.00 0.00 C ATOM 192 O LEU A 12 2.194 0.441 -3.507 1.00 0.00 O ATOM 193 CB LEU A 12 3.761 0.400 -6.344 1.00 0.00 C ATOM 194 CG LEU A 12 3.393 -0.343 -7.630 1.00 0.00 C ATOM 195 CD1 LEU A 12 2.973 0.663 -8.705 1.00 0.00 C ATOM 196 CD2 LEU A 12 4.615 -1.123 -8.117 1.00 0.00 C ATOM 0 H LEU A 12 3.190 2.763 -6.891 1.00 0.00 H new ATOM 0 HA LEU A 12 1.648 0.506 -6.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.548 1.127 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.156 -0.301 -5.608 1.00 0.00 H new ATOM 0 HG LEU A 12 2.566 -1.026 -7.435 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.712 0.130 -9.619 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.110 1.230 -8.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.798 1.346 -8.906 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.364 -1.657 -9.034 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.434 -0.431 -8.313 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.919 -1.838 -7.352 1.00 0.00 H new ATOM 208 N ALA A 13 3.346 2.344 -3.905 1.00 0.00 N ATOM 209 CA ALA A 13 3.584 2.673 -2.498 1.00 0.00 C ATOM 210 C ALA A 13 3.635 1.424 -1.626 1.00 0.00 C ATOM 211 O ALA A 13 4.691 0.837 -1.431 1.00 0.00 O ATOM 212 CB ALA A 13 2.483 3.612 -1.989 1.00 0.00 C ATOM 0 H ALA A 13 3.741 3.019 -4.560 1.00 0.00 H new ATOM 0 HA ALA A 13 4.553 3.167 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.666 3.853 -0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.486 4.529 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.514 3.122 -2.085 1.00 0.00 H new ATOM 218 N HIS A 14 2.484 1.031 -1.106 1.00 0.00 N ATOM 219 CA HIS A 14 2.385 -0.146 -0.250 1.00 0.00 C ATOM 220 C HIS A 14 3.242 -1.279 -0.782 1.00 0.00 C ATOM 221 O HIS A 14 3.876 -2.014 -0.025 1.00 0.00 O ATOM 222 CB HIS A 14 0.940 -0.630 -0.199 1.00 0.00 C ATOM 223 CG HIS A 14 0.138 0.234 0.731 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.242 -0.192 1.995 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.390 1.492 0.582 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.967 0.798 2.552 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.085 1.848 1.734 1.00 0.00 N ATOM 0 H HIS A 14 1.598 1.512 -1.262 1.00 0.00 H new ATOM 0 HA HIS A 14 2.731 0.137 0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.504 -0.604 -1.198 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.907 -1.667 0.136 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.282 2.112 -0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.400 0.749 3.540 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.578 2.722 1.915 1.00 0.00 H new ATOM 236 N LEU A 15 3.227 -1.420 -2.091 1.00 0.00 N ATOM 237 CA LEU A 15 3.973 -2.482 -2.751 1.00 0.00 C ATOM 238 C LEU A 15 5.348 -2.011 -3.181 1.00 0.00 C ATOM 239 O LEU A 15 6.144 -2.798 -3.694 1.00 0.00 O ATOM 240 CB LEU A 15 3.209 -2.944 -3.986 1.00 0.00 C ATOM 241 CG LEU A 15 2.340 -4.156 -3.636 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.203 -4.277 -4.647 1.00 0.00 C ATOM 243 CD2 LEU A 15 3.187 -5.428 -3.681 1.00 0.00 C ATOM 0 H LEU A 15 2.706 -0.813 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 15 4.091 -3.300 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.584 -2.134 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.908 -3.204 -4.781 1.00 0.00 H new ATOM 0 HG LEU A 15 1.930 -4.025 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.585 -5.139 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.594 -3.374 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.617 -4.404 -5.647 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.566 -6.288 -3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.598 -5.556 -4.682 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.002 -5.348 -2.961 1.00 0.00 H new ATOM 255 N ALA A 16 5.620 -0.737 -2.981 1.00 0.00 N ATOM 256 CA ALA A 16 6.908 -0.173 -3.378 1.00 0.00 C ATOM 257 C ALA A 16 7.699 0.379 -2.194 1.00 0.00 C ATOM 258 O ALA A 16 8.891 0.128 -2.077 1.00 0.00 O ATOM 259 CB ALA A 16 6.695 0.943 -4.402 1.00 0.00 C ATOM 0 H ALA A 16 4.977 -0.072 -2.550 1.00 0.00 H new ATOM 0 HA ALA A 16 7.488 -0.986 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.660 1.359 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.194 0.539 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.080 1.728 -3.962 1.00 0.00 H new ATOM 265 N LEU A 17 7.036 1.136 -1.336 1.00 0.00 N ATOM 266 CA LEU A 17 7.702 1.746 -0.183 1.00 0.00 C ATOM 267 C LEU A 17 8.668 0.772 0.465 1.00 0.00 C ATOM 268 O LEU A 17 9.837 1.085 0.704 1.00 0.00 O ATOM 269 CB LEU A 17 6.673 2.234 0.848 1.00 0.00 C ATOM 270 CG LEU A 17 5.837 1.071 1.404 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.478 0.533 2.688 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.427 1.576 1.728 1.00 0.00 C ATOM 0 H LEU A 17 6.041 1.346 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 17 8.268 2.605 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.187 2.737 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.014 2.969 0.386 1.00 0.00 H new ATOM 0 HG LEU A 17 5.791 0.275 0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.879 -0.291 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.486 0.179 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.526 1.328 3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.828 0.755 2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.487 2.372 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.961 1.961 0.821 1.00 0.00 H new ATOM 284 N HIS A 18 8.164 -0.405 0.736 1.00 0.00 N ATOM 285 CA HIS A 18 8.968 -1.452 1.354 1.00 0.00 C ATOM 286 C HIS A 18 10.138 -1.803 0.460 1.00 0.00 C ATOM 287 O HIS A 18 11.298 -1.810 0.879 1.00 0.00 O ATOM 288 CB HIS A 18 8.095 -2.682 1.595 1.00 0.00 C ATOM 289 CG HIS A 18 7.739 -3.335 0.288 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.116 -4.633 -0.021 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.055 -2.871 -0.807 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.669 -4.902 -1.262 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.017 -3.861 -1.788 1.00 0.00 N ATOM 0 H HIS A 18 7.199 -0.672 0.541 1.00 0.00 H new ATOM 0 HA HIS A 18 9.358 -1.097 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.623 -3.392 2.232 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.187 -2.393 2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.614 -1.889 -0.896 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.819 -5.843 -1.770 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.584 -3.803 -2.710 1.00 0.00 H new ATOM 302 N LEU A 19 9.815 -2.067 -0.786 1.00 0.00 N ATOM 303 CA LEU A 19 10.822 -2.393 -1.776 1.00 0.00 C ATOM 304 C LEU A 19 11.772 -1.218 -1.906 1.00 0.00 C ATOM 305 O LEU A 19 12.967 -1.379 -2.150 1.00 0.00 O ATOM 306 CB LEU A 19 10.145 -2.685 -3.118 1.00 0.00 C ATOM 307 CG LEU A 19 11.194 -2.769 -4.226 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.189 -3.887 -3.905 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.495 -3.075 -5.557 1.00 0.00 C ATOM 0 H LEU A 19 8.859 -2.063 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 19 11.380 -3.278 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.591 -3.622 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.423 -1.902 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 19 11.727 -1.821 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.937 -3.946 -4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.681 -3.675 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.659 -4.837 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.238 -3.136 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.966 -4.025 -5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.784 -2.281 -5.785 1.00 0.00 H new ATOM 321 N ALA A 20 11.219 -0.036 -1.716 1.00 0.00 N ATOM 322 CA ALA A 20 12.004 1.189 -1.791 1.00 0.00 C ATOM 323 C ALA A 20 13.034 1.189 -0.684 1.00 0.00 C ATOM 324 O ALA A 20 14.219 1.465 -0.905 1.00 0.00 O ATOM 325 CB ALA A 20 11.099 2.417 -1.667 1.00 0.00 C ATOM 0 H ALA A 20 10.230 0.106 -1.509 1.00 0.00 H new ATOM 0 HA ALA A 20 12.506 1.232 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.704 3.322 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.370 2.415 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.578 2.390 -0.710 1.00 0.00 H new ATOM 331 N LEU A 21 12.574 0.850 0.504 1.00 0.00 N ATOM 332 CA LEU A 21 13.450 0.777 1.658 1.00 0.00 C ATOM 333 C LEU A 21 14.481 -0.311 1.424 1.00 0.00 C ATOM 334 O LEU A 21 15.681 -0.109 1.610 1.00 0.00 O ATOM 335 CB LEU A 21 12.640 0.466 2.922 1.00 0.00 C ATOM 336 CG LEU A 21 13.094 1.380 4.065 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.109 1.269 5.231 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.488 0.952 4.535 1.00 0.00 C ATOM 0 H LEU A 21 11.599 0.621 0.696 1.00 0.00 H new ATOM 0 HA LEU A 21 13.949 1.736 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.577 0.610 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.774 -0.578 3.204 1.00 0.00 H new ATOM 0 HG LEU A 21 13.127 2.411 3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.432 1.919 6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.116 1.571 4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.076 0.238 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.813 1.601 5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.453 -0.079 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.191 1.030 3.706 1.00 0.00 H new ATOM 350 N ALA A 22 13.993 -1.464 0.990 1.00 0.00 N ATOM 351 CA ALA A 22 14.866 -2.595 0.704 1.00 0.00 C ATOM 352 C ALA A 22 15.870 -2.208 -0.367 1.00 0.00 C ATOM 353 O ALA A 22 17.059 -2.519 -0.267 1.00 0.00 O ATOM 354 CB ALA A 22 14.042 -3.789 0.223 1.00 0.00 C ATOM 0 H ALA A 22 13.002 -1.642 0.828 1.00 0.00 H new ATOM 0 HA ALA A 22 15.394 -2.872 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.705 -4.628 0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.330 -4.075 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.502 -3.517 -0.684 1.00 0.00 H new ATOM 360 N LEU A 23 15.382 -1.516 -1.387 1.00 0.00 N ATOM 361 CA LEU A 23 16.240 -1.073 -2.479 1.00 0.00 C ATOM 362 C LEU A 23 17.317 -0.147 -1.938 1.00 0.00 C ATOM 363 O LEU A 23 18.499 -0.305 -2.237 1.00 0.00 O ATOM 364 CB LEU A 23 15.416 -0.342 -3.543 1.00 0.00 C ATOM 365 CG LEU A 23 16.278 -0.075 -4.784 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.212 -1.278 -5.728 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.747 1.169 -5.504 1.00 0.00 C ATOM 0 H LEU A 23 14.402 -1.250 -1.482 1.00 0.00 H new ATOM 0 HA LEU A 23 16.706 -1.946 -2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.547 -0.940 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.041 0.599 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 23 17.313 0.086 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.825 -1.084 -6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.584 -2.164 -5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.179 -1.443 -6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.355 1.365 -6.387 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.713 1.002 -5.805 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.795 2.026 -4.833 1.00 0.00 H new ATOM 379 N LYS A 24 16.888 0.807 -1.125 1.00 0.00 N ATOM 380 CA LYS A 24 17.811 1.762 -0.517 1.00 0.00 C ATOM 381 C LYS A 24 18.773 1.019 0.401 1.00 0.00 C ATOM 382 O LYS A 24 19.989 1.207 0.323 1.00 0.00 O ATOM 383 CB LYS A 24 17.028 2.815 0.282 1.00 0.00 C ATOM 384 CG LYS A 24 17.976 3.912 0.778 1.00 0.00 C ATOM 385 CD LYS A 24 18.731 3.418 2.019 1.00 0.00 C ATOM 386 CE LYS A 24 18.659 4.474 3.120 1.00 0.00 C ATOM 387 NZ LYS A 24 19.517 5.630 2.751 1.00 0.00 N ATOM 0 H LYS A 24 15.910 0.943 -0.870 1.00 0.00 H new ATOM 0 HA LYS A 24 18.376 2.268 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.249 3.252 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.530 2.344 1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.683 4.178 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.412 4.813 1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.298 2.482 2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.771 3.213 1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.629 4.801 3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.989 4.050 4.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.496 6.336 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.494 5.305 2.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.162 6.060 1.873 1.00 0.00 H new ATOM 401 N LYS A 25 18.193 0.177 1.255 1.00 0.00 N ATOM 402 CA LYS A 25 18.932 -0.646 2.222 1.00 0.00 C ATOM 403 C LYS A 25 18.448 -0.340 3.633 1.00 0.00 C ATOM 404 O LYS A 25 18.171 0.815 3.967 1.00 0.00 O ATOM 405 CB LYS A 25 20.452 -0.417 2.147 1.00 0.00 C ATOM 406 CG LYS A 25 21.174 -1.397 3.079 1.00 0.00 C ATOM 407 CD LYS A 25 22.329 -0.680 3.790 1.00 0.00 C ATOM 408 CE LYS A 25 22.574 -1.306 5.170 1.00 0.00 C ATOM 409 NZ LYS A 25 22.026 -2.691 5.213 1.00 0.00 N ATOM 0 H LYS A 25 17.183 0.043 1.298 1.00 0.00 H new ATOM 0 HA LYS A 25 18.741 -1.689 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.799 -0.553 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.688 0.609 2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.475 -1.797 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 25 21.555 -2.243 2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 25 23.234 -0.747 3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 25 22.096 0.379 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.643 -1.323 5.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 22.104 -0.697 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.511 -3.233 5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.007 -2.655 5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.177 -3.153 4.293 1.00 0.00 H new ATOM 423 N ALA A 26 18.358 -1.375 4.455 1.00 0.00 N ATOM 424 CA ALA A 26 17.916 -1.213 5.833 1.00 0.00 C ATOM 425 C ALA A 26 18.883 -1.925 6.779 1.00 0.00 C ATOM 426 O ALA A 26 18.634 -1.911 7.967 1.00 0.00 O ATOM 427 CB ALA A 26 16.518 -1.796 6.005 1.00 0.00 C ATOM 428 OXT ALA A 26 19.862 -2.463 6.298 1.00 0.00 O ATOM 0 H ALA A 26 18.585 -2.334 4.193 1.00 0.00 H new ATOM 0 HA ALA A 26 17.895 -0.149 6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.196 -1.670 7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.824 -1.278 5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 26 16.533 -2.857 5.756 1.00 0.00 H new TER 434 ALA A 26