USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 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 Set 1.1: A 10 HIS :FLIP no HD1:sc= -2.5! C(o=-4.1!,f=-3.3!) USER MOD Set 1.2: A 11 HIS :FLIP no HD1:sc= -0.815 F(o=-4.8,f=-3.3) USER MOD Single : A 1 LYS N :NH3+ -126:sc= 0.129 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -153:sc= -0.119 (180deg=-0.686) USER MOD Single : A 2 LYS NZ :NH3+ -156:sc= -0.169 (180deg=-1.06) USER MOD Single : A 14 HIS : no HE2:sc= -0.549 K(o=-0.55,f=-6.5!) USER MOD Single : A 18 HIS : no HD1:sc= -4.85! C(o=-4.8!,f=-6.8!) USER MOD Single : A 24 LYS NZ :NH3+ 127:sc= 0.423! (180deg=-1.73!) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= 0.388 (180deg=-1.02!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.661 -0.761 -28.159 1.00 0.00 N ATOM 2 CA LYS A 1 -2.790 -1.397 -27.429 1.00 0.00 C ATOM 3 C LYS A 1 -3.089 -0.573 -26.182 1.00 0.00 C ATOM 4 O LYS A 1 -2.419 0.425 -25.914 1.00 0.00 O ATOM 5 CB LYS A 1 -2.424 -2.834 -27.036 1.00 0.00 C ATOM 6 CG LYS A 1 -2.954 -3.814 -28.093 1.00 0.00 C ATOM 7 CD LYS A 1 -1.812 -4.267 -29.009 1.00 0.00 C ATOM 8 CE LYS A 1 -2.198 -5.587 -29.687 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.220 -6.678 -28.673 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.940 -0.585 -29.145 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.416 0.141 -27.702 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.836 -1.393 -28.141 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.671 -1.432 -28.070 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.342 -2.932 -26.946 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.848 -3.073 -26.061 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.405 -4.679 -27.605 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.737 -3.337 -28.683 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.610 -3.504 -29.761 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.897 -4.396 -28.431 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.177 -5.494 -30.158 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.485 -5.824 -30.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.024 -7.588 -29.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.495 -6.495 -27.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.156 -6.714 -28.222 1.00 0.00 H new ATOM 25 N LYS A 2 -4.103 -0.994 -25.432 1.00 0.00 N ATOM 26 CA LYS A 2 -4.500 -0.283 -24.217 1.00 0.00 C ATOM 27 C LYS A 2 -3.311 -0.077 -23.287 1.00 0.00 C ATOM 28 O LYS A 2 -2.484 -0.978 -23.112 1.00 0.00 O ATOM 29 CB LYS A 2 -5.586 -1.071 -23.475 1.00 0.00 C ATOM 30 CG LYS A 2 -6.576 -1.682 -24.482 1.00 0.00 C ATOM 31 CD LYS A 2 -8.011 -1.305 -24.097 1.00 0.00 C ATOM 32 CE LYS A 2 -8.995 -2.357 -24.626 1.00 0.00 C ATOM 33 NZ LYS A 2 -8.508 -2.913 -25.920 1.00 0.00 N ATOM 0 H LYS A 2 -4.664 -1.820 -25.641 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.887 0.692 -24.514 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.130 -1.860 -22.877 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.116 -0.414 -22.785 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.354 -1.323 -25.487 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.468 -2.766 -24.499 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.096 -1.229 -23.013 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.260 -0.326 -24.506 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.108 -3.159 -23.897 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.979 -1.909 -24.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.313 -3.289 -26.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.044 -2.161 -26.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.827 -3.677 -25.735 1.00 0.00 H new ATOM 47 N ALA A 3 -3.246 1.102 -22.680 1.00 0.00 N ATOM 48 CA ALA A 3 -2.168 1.424 -21.751 1.00 0.00 C ATOM 49 C ALA A 3 -2.451 0.810 -20.387 1.00 0.00 C ATOM 50 O ALA A 3 -1.686 0.994 -19.441 1.00 0.00 O ATOM 51 CB ALA A 3 -2.028 2.942 -21.608 1.00 0.00 C ATOM 0 H ALA A 3 -3.926 1.851 -22.814 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.238 1.014 -22.145 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.220 3.169 -20.912 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.803 3.380 -22.580 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.961 3.359 -21.229 1.00 0.00 H new ATOM 57 N LEU A 4 -3.561 0.079 -20.304 1.00 0.00 N ATOM 58 CA LEU A 4 -3.963 -0.572 -19.063 1.00 0.00 C ATOM 59 C LEU A 4 -2.752 -1.199 -18.396 1.00 0.00 C ATOM 60 O LEU A 4 -2.581 -1.118 -17.178 1.00 0.00 O ATOM 61 CB LEU A 4 -5.011 -1.658 -19.369 1.00 0.00 C ATOM 62 CG LEU A 4 -5.161 -2.602 -18.173 1.00 0.00 C ATOM 63 CD1 LEU A 4 -5.656 -1.822 -16.955 1.00 0.00 C ATOM 64 CD2 LEU A 4 -6.166 -3.708 -18.513 1.00 0.00 C ATOM 0 H LEU A 4 -4.198 -0.076 -21.085 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.396 0.168 -18.390 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.970 -1.194 -19.597 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.712 -2.223 -20.252 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.192 -3.047 -17.946 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.761 -2.499 -16.107 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.939 -1.039 -16.708 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.622 -1.370 -17.180 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.271 -4.379 -17.660 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.133 -3.262 -18.745 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.809 -4.271 -19.376 1.00 0.00 H new ATOM 76 N LEU A 5 -1.919 -1.803 -19.215 1.00 0.00 N ATOM 77 CA LEU A 5 -0.707 -2.446 -18.732 1.00 0.00 C ATOM 78 C LEU A 5 0.019 -1.511 -17.791 1.00 0.00 C ATOM 79 O LEU A 5 0.279 -1.835 -16.634 1.00 0.00 O ATOM 80 CB LEU A 5 0.215 -2.774 -19.910 1.00 0.00 C ATOM 81 CG LEU A 5 -0.277 -4.018 -20.654 1.00 0.00 C ATOM 82 CD1 LEU A 5 -1.746 -3.860 -21.058 1.00 0.00 C ATOM 83 CD2 LEU A 5 0.568 -4.206 -21.911 1.00 0.00 C ATOM 0 H LEU A 5 -2.056 -1.865 -20.224 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.977 -3.365 -18.212 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.254 -1.927 -20.595 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.230 -2.938 -19.549 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.185 -4.883 -19.998 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.077 -4.755 -21.586 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.356 -3.719 -20.166 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.853 -2.994 -21.711 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.227 -5.090 -22.450 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.468 -3.329 -22.551 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.614 -4.333 -21.631 1.00 0.00 H new ATOM 95 N ALA A 6 0.335 -0.341 -18.318 1.00 0.00 N ATOM 96 CA ALA A 6 1.036 0.683 -17.549 1.00 0.00 C ATOM 97 C ALA A 6 0.274 1.007 -16.272 1.00 0.00 C ATOM 98 O ALA A 6 0.872 1.189 -15.210 1.00 0.00 O ATOM 99 CB ALA A 6 1.204 1.953 -18.387 1.00 0.00 C ATOM 0 H ALA A 6 0.118 -0.072 -19.278 1.00 0.00 H new ATOM 0 HA ALA A 6 2.020 0.298 -17.283 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.728 2.708 -17.802 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.780 1.724 -19.283 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.223 2.332 -18.674 1.00 0.00 H new ATOM 105 N LEU A 7 -1.043 1.073 -16.388 1.00 0.00 N ATOM 106 CA LEU A 7 -1.894 1.373 -15.239 1.00 0.00 C ATOM 107 C LEU A 7 -1.842 0.232 -14.232 1.00 0.00 C ATOM 108 O LEU A 7 -1.726 0.448 -13.021 1.00 0.00 O ATOM 109 CB LEU A 7 -3.340 1.591 -15.704 1.00 0.00 C ATOM 110 CG LEU A 7 -4.282 1.595 -14.495 1.00 0.00 C ATOM 111 CD1 LEU A 7 -3.910 2.744 -13.557 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.722 1.777 -14.972 1.00 0.00 C ATOM 0 H LEU A 7 -1.548 0.924 -17.262 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.530 2.282 -14.760 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.420 2.536 -16.241 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.630 0.803 -16.399 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.190 0.648 -13.963 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.581 2.745 -12.698 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.883 2.616 -13.215 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.000 3.691 -14.089 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.392 1.780 -14.113 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.812 2.723 -15.505 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.991 0.958 -15.639 1.00 0.00 H new ATOM 124 N ALA A 8 -1.933 -0.979 -14.751 1.00 0.00 N ATOM 125 CA ALA A 8 -1.902 -2.182 -13.924 1.00 0.00 C ATOM 126 C ALA A 8 -0.517 -2.387 -13.331 1.00 0.00 C ATOM 127 O ALA A 8 -0.357 -2.541 -12.120 1.00 0.00 O ATOM 128 CB ALA A 8 -2.252 -3.400 -14.778 1.00 0.00 C ATOM 0 H ALA A 8 -2.030 -1.161 -15.750 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.626 -2.064 -13.118 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.228 -4.297 -14.159 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.250 -3.275 -15.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.528 -3.498 -15.587 1.00 0.00 H new ATOM 134 N LEU A 9 0.467 -2.408 -14.209 1.00 0.00 N ATOM 135 CA LEU A 9 1.858 -2.614 -13.811 1.00 0.00 C ATOM 136 C LEU A 9 2.277 -1.638 -12.722 1.00 0.00 C ATOM 137 O LEU A 9 2.535 -2.027 -11.585 1.00 0.00 O ATOM 138 CB LEU A 9 2.784 -2.429 -15.019 1.00 0.00 C ATOM 139 CG LEU A 9 3.127 -3.790 -15.627 1.00 0.00 C ATOM 140 CD1 LEU A 9 3.709 -3.587 -17.026 1.00 0.00 C ATOM 141 CD2 LEU A 9 4.162 -4.489 -14.743 1.00 0.00 C ATOM 0 H LEU A 9 0.333 -2.284 -15.213 1.00 0.00 H new ATOM 0 HA LEU A 9 1.939 -3.630 -13.424 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.300 -1.799 -15.766 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.697 -1.917 -14.713 1.00 0.00 H new ATOM 0 HG LEU A 9 2.227 -4.401 -15.692 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.955 -4.555 -17.462 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.976 -3.081 -17.655 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.612 -2.980 -16.960 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.410 -5.460 -15.172 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.062 -3.877 -14.684 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.752 -4.628 -13.743 1.00 0.00 H new ATOM 153 N HIS A 10 2.377 -0.379 -13.100 1.00 0.00 N ATOM 154 CA HIS A 10 2.803 0.670 -12.182 1.00 0.00 C ATOM 155 C HIS A 10 1.627 1.218 -11.379 1.00 0.00 C ATOM 156 O HIS A 10 0.491 0.773 -11.536 1.00 0.00 O ATOM 157 CB HIS A 10 3.454 1.807 -12.985 1.00 0.00 C ATOM 158 CG HIS A 10 4.162 2.744 -12.050 1.00 0.00 C ATOM 159 ND1 HIS A 10 3.932 4.059 -11.720 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 5.246 2.346 -11.286 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 4.853 4.466 -10.761 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 5.622 3.397 -10.535 1.00 0.00 N flip ATOM 0 H HIS A 10 2.168 -0.051 -14.043 1.00 0.00 H new ATOM 0 HA HIS A 10 3.520 0.245 -11.480 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.159 1.397 -13.708 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.695 2.347 -13.551 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.706 1.369 -11.292 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.930 5.439 -10.298 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.399 3.380 -9.874 1.00 0.00 H new ATOM 171 N HIS A 11 1.922 2.197 -10.524 1.00 0.00 N ATOM 172 CA HIS A 11 0.910 2.844 -9.693 1.00 0.00 C ATOM 173 C HIS A 11 0.481 1.963 -8.527 1.00 0.00 C ATOM 174 O HIS A 11 -0.243 2.422 -7.639 1.00 0.00 O ATOM 175 CB HIS A 11 -0.322 3.217 -10.527 1.00 0.00 C ATOM 176 CG HIS A 11 0.107 3.831 -11.832 1.00 0.00 C ATOM 177 ND1 HIS A 11 0.181 3.322 -13.103 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 0.526 5.150 -11.926 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 0.639 4.300 -13.978 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 0.834 5.384 -13.217 1.00 0.00 N flip ATOM 0 H HIS A 11 2.865 2.562 -10.389 1.00 0.00 H new ATOM 0 HA HIS A 11 1.366 3.748 -9.290 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.927 2.330 -10.714 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.947 3.918 -9.974 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.593 5.859 -11.114 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.802 4.206 -15.041 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.174 6.278 -13.571 1.00 0.00 H new ATOM 189 N LEU A 12 0.914 0.710 -8.520 1.00 0.00 N ATOM 190 CA LEU A 12 0.538 -0.191 -7.436 1.00 0.00 C ATOM 191 C LEU A 12 0.849 0.443 -6.090 1.00 0.00 C ATOM 192 O LEU A 12 0.001 0.479 -5.190 1.00 0.00 O ATOM 193 CB LEU A 12 1.257 -1.544 -7.556 1.00 0.00 C ATOM 194 CG LEU A 12 2.733 -1.352 -7.945 1.00 0.00 C ATOM 195 CD1 LEU A 12 3.598 -1.207 -6.685 1.00 0.00 C ATOM 196 CD2 LEU A 12 3.208 -2.575 -8.738 1.00 0.00 C ATOM 0 H LEU A 12 1.513 0.299 -9.236 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.535 -0.369 -7.510 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.194 -2.079 -6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.757 -2.160 -8.304 1.00 0.00 H new ATOM 0 HG LEU A 12 2.827 -0.451 -8.551 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.641 -1.072 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.264 -0.342 -6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.504 -2.105 -6.074 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.254 -2.444 -9.016 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.105 -3.469 -8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.603 -2.682 -9.639 1.00 0.00 H new ATOM 208 N ALA A 13 2.068 0.937 -5.967 1.00 0.00 N ATOM 209 CA ALA A 13 2.524 1.575 -4.732 1.00 0.00 C ATOM 210 C ALA A 13 2.260 0.676 -3.537 1.00 0.00 C ATOM 211 O ALA A 13 1.714 -0.420 -3.671 1.00 0.00 O ATOM 212 CB ALA A 13 1.798 2.906 -4.519 1.00 0.00 C ATOM 0 H ALA A 13 2.768 0.911 -6.708 1.00 0.00 H new ATOM 0 HA ALA A 13 3.596 1.752 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.148 3.368 -3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.003 3.571 -5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.725 2.728 -4.451 1.00 0.00 H new ATOM 218 N HIS A 14 2.666 1.142 -2.361 1.00 0.00 N ATOM 219 CA HIS A 14 2.480 0.391 -1.125 1.00 0.00 C ATOM 220 C HIS A 14 3.404 -0.799 -1.126 1.00 0.00 C ATOM 221 O HIS A 14 4.133 -1.073 -0.173 1.00 0.00 O ATOM 222 CB HIS A 14 1.034 -0.090 -1.022 1.00 0.00 C ATOM 223 CG HIS A 14 0.100 1.021 -1.412 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.505 1.073 -2.657 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.332 2.133 -0.736 1.00 0.00 C ATOM 226 CE1 HIS A 14 -1.265 2.183 -2.692 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.195 2.868 -1.544 1.00 0.00 N ATOM 0 H HIS A 14 3.129 2.042 -2.238 1.00 0.00 H new ATOM 0 HA HIS A 14 2.704 1.034 -0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.880 -0.952 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.821 -0.416 -0.004 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.395 0.394 -3.410 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.046 2.398 0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.859 2.484 -3.542 1.00 0.00 H new ATOM 236 N LEU A 15 3.365 -1.474 -2.236 1.00 0.00 N ATOM 237 CA LEU A 15 4.196 -2.645 -2.463 1.00 0.00 C ATOM 238 C LEU A 15 5.622 -2.197 -2.702 1.00 0.00 C ATOM 239 O LEU A 15 6.557 -2.993 -2.711 1.00 0.00 O ATOM 240 CB LEU A 15 3.701 -3.403 -3.687 1.00 0.00 C ATOM 241 CG LEU A 15 2.283 -3.937 -3.440 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.860 -4.807 -4.623 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.257 -4.782 -2.160 1.00 0.00 C ATOM 0 H LEU A 15 2.757 -1.236 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 15 4.147 -3.298 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.704 -2.746 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.376 -4.230 -3.910 1.00 0.00 H new ATOM 0 HG LEU A 15 1.598 -3.097 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.853 -5.189 -4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.872 -4.211 -5.536 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.552 -5.643 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.247 -5.157 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.943 -5.622 -2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.562 -4.168 -1.312 1.00 0.00 H new ATOM 255 N ALA A 16 5.771 -0.902 -2.912 1.00 0.00 N ATOM 256 CA ALA A 16 7.079 -0.325 -3.164 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.270 -1.888 1.00 0.00 C ATOM 258 O ALA A 16 8.866 0.185 -1.652 1.00 0.00 O ATOM 259 CB ALA A 16 6.975 0.766 -4.236 1.00 0.00 C ATOM 0 H ALA A 16 5.003 -0.230 -2.913 1.00 0.00 H new ATOM 0 HA ALA A 16 7.737 -1.120 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.961 1.193 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.591 0.333 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.299 1.549 -3.894 1.00 0.00 H new ATOM 265 N LEU A 17 6.807 0.868 -1.079 1.00 0.00 N ATOM 266 CA LEU A 17 7.220 1.503 0.173 1.00 0.00 C ATOM 267 C LEU A 17 8.334 0.710 0.838 1.00 0.00 C ATOM 268 O LEU A 17 9.399 1.242 1.172 1.00 0.00 O ATOM 269 CB LEU A 17 5.987 1.644 1.093 1.00 0.00 C ATOM 270 CG LEU A 17 6.280 1.144 2.519 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.534 2.021 3.525 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.804 -0.304 2.668 1.00 0.00 C ATOM 0 H LEU A 17 5.806 0.929 -1.266 1.00 0.00 H new ATOM 0 HA LEU A 17 7.620 2.496 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.678 2.689 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.154 1.080 0.674 1.00 0.00 H new ATOM 0 HG LEU A 17 7.353 1.195 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.739 1.670 4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.868 3.054 3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.463 1.965 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.013 -0.654 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.731 -0.355 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.328 -0.935 1.950 1.00 0.00 H new ATOM 284 N HIS A 18 8.082 -0.559 1.013 1.00 0.00 N ATOM 285 CA HIS A 18 9.065 -1.443 1.629 1.00 0.00 C ATOM 286 C HIS A 18 10.200 -1.701 0.664 1.00 0.00 C ATOM 287 O HIS A 18 11.378 -1.593 1.010 1.00 0.00 O ATOM 288 CB HIS A 18 8.395 -2.749 2.025 1.00 0.00 C ATOM 289 CG HIS A 18 8.152 -3.594 0.819 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.994 -4.628 0.459 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.154 -3.569 -0.110 1.00 0.00 C ATOM 292 CE1 HIS A 18 8.491 -5.183 -0.660 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.366 -4.572 -1.049 1.00 0.00 N ATOM 0 H HIS A 18 7.210 -1.014 0.742 1.00 0.00 H new ATOM 0 HA HIS A 18 9.472 -0.970 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.024 -3.288 2.734 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.451 -2.543 2.529 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.326 -2.876 -0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.940 -6.017 -1.179 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.788 -4.794 -1.860 1.00 0.00 H new ATOM 302 N LEU A 19 9.829 -2.011 -0.559 1.00 0.00 N ATOM 303 CA LEU A 19 10.812 -2.257 -1.597 1.00 0.00 C ATOM 304 C LEU A 19 11.725 -1.052 -1.686 1.00 0.00 C ATOM 305 O LEU A 19 12.900 -1.165 -2.025 1.00 0.00 O ATOM 306 CB LEU A 19 10.109 -2.493 -2.939 1.00 0.00 C ATOM 307 CG LEU A 19 11.118 -2.402 -4.091 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.736 -3.402 -5.186 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.116 -0.978 -4.670 1.00 0.00 C ATOM 0 H LEU A 19 8.859 -2.099 -0.861 1.00 0.00 H new ATOM 0 HA LEU A 19 11.396 -3.146 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.632 -3.473 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.319 -1.755 -3.079 1.00 0.00 H new ATOM 0 HG LEU A 19 12.115 -2.637 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.453 -3.337 -6.004 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.744 -4.412 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.738 -3.170 -5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.834 -0.917 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.120 -0.738 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.393 -0.268 -3.891 1.00 0.00 H new ATOM 321 N ALA A 20 11.168 0.098 -1.345 1.00 0.00 N ATOM 322 CA ALA A 20 11.929 1.332 -1.359 1.00 0.00 C ATOM 323 C ALA A 20 13.057 1.202 -0.364 1.00 0.00 C ATOM 324 O ALA A 20 14.229 1.432 -0.683 1.00 0.00 O ATOM 325 CB ALA A 20 11.041 2.528 -0.992 1.00 0.00 C ATOM 0 H ALA A 20 10.195 0.201 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 20 12.322 1.506 -2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.635 3.441 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.227 2.611 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.629 2.382 0.007 1.00 0.00 H new ATOM 331 N LEU A 21 12.693 0.797 0.843 1.00 0.00 N ATOM 332 CA LEU A 21 13.678 0.589 1.895 1.00 0.00 C ATOM 333 C LEU A 21 14.601 -0.538 1.473 1.00 0.00 C ATOM 334 O LEU A 21 15.805 -0.494 1.704 1.00 0.00 O ATOM 335 CB LEU A 21 12.992 0.225 3.216 1.00 0.00 C ATOM 336 CG LEU A 21 12.628 1.497 3.985 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.663 2.335 3.150 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.946 1.115 5.300 1.00 0.00 C ATOM 0 H LEU A 21 11.729 0.607 1.118 1.00 0.00 H new ATOM 0 HA LEU A 21 14.244 1.508 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.094 -0.361 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.653 -0.398 3.819 1.00 0.00 H new ATOM 0 HG LEU A 21 13.533 2.070 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.402 3.242 3.696 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.137 2.604 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.759 1.759 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.685 2.019 5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.041 0.545 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.625 0.508 5.899 1.00 0.00 H new ATOM 350 N ALA A 22 14.007 -1.538 0.843 1.00 0.00 N ATOM 351 CA ALA A 22 14.756 -2.693 0.361 1.00 0.00 C ATOM 352 C ALA A 22 15.767 -2.274 -0.699 1.00 0.00 C ATOM 353 O ALA A 22 16.944 -2.633 -0.632 1.00 0.00 O ATOM 354 CB ALA A 22 13.798 -3.733 -0.230 1.00 0.00 C ATOM 0 H ALA A 22 13.006 -1.576 0.652 1.00 0.00 H new ATOM 0 HA ALA A 22 15.290 -3.129 1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.368 -4.591 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.095 -4.058 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.249 -3.291 -1.061 1.00 0.00 H new ATOM 360 N LEU A 23 15.294 -1.518 -1.678 1.00 0.00 N ATOM 361 CA LEU A 23 16.151 -1.045 -2.763 1.00 0.00 C ATOM 362 C LEU A 23 17.255 -0.163 -2.214 1.00 0.00 C ATOM 363 O LEU A 23 18.445 -0.456 -2.366 1.00 0.00 O ATOM 364 CB LEU A 23 15.323 -0.247 -3.781 1.00 0.00 C ATOM 365 CG LEU A 23 15.258 -1.002 -5.111 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.422 -2.277 -4.945 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.612 -0.108 -6.166 1.00 0.00 C ATOM 0 H LEU A 23 14.322 -1.217 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 23 16.594 -1.911 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.316 -0.085 -3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.768 0.736 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 23 16.267 -1.272 -5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.379 -2.810 -5.895 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.880 -2.916 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.412 -2.012 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.564 -0.642 -7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.604 0.160 -5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.206 0.798 -6.289 1.00 0.00 H new ATOM 379 N LYS A 24 16.846 0.912 -1.573 1.00 0.00 N ATOM 380 CA LYS A 24 17.783 1.856 -0.984 1.00 0.00 C ATOM 381 C LYS A 24 18.564 1.183 0.135 1.00 0.00 C ATOM 382 O LYS A 24 19.661 1.613 0.491 1.00 0.00 O ATOM 383 CB LYS A 24 17.020 3.058 -0.432 1.00 0.00 C ATOM 384 CG LYS A 24 17.960 4.263 -0.320 1.00 0.00 C ATOM 385 CD LYS A 24 17.768 4.941 1.038 1.00 0.00 C ATOM 386 CE LYS A 24 18.544 4.174 2.115 1.00 0.00 C ATOM 387 NZ LYS A 24 17.595 3.506 3.049 1.00 0.00 N ATOM 0 H LYS A 24 15.865 1.158 -1.444 1.00 0.00 H new ATOM 0 HA LYS A 24 18.481 2.193 -1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.181 3.299 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.604 2.818 0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.995 3.941 -0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.757 4.971 -1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.115 5.973 0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.709 4.972 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.191 3.431 1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.189 4.858 2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.830 2.495 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.668 3.944 3.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.624 3.612 2.692 1.00 0.00 H new ATOM 401 N LYS A 25 17.964 0.136 0.688 1.00 0.00 N ATOM 402 CA LYS A 25 18.561 -0.623 1.784 1.00 0.00 C ATOM 403 C LYS A 25 18.286 0.089 3.099 1.00 0.00 C ATOM 404 O LYS A 25 18.461 1.303 3.199 1.00 0.00 O ATOM 405 CB LYS A 25 20.073 -0.792 1.582 1.00 0.00 C ATOM 406 CG LYS A 25 20.600 -1.927 2.472 1.00 0.00 C ATOM 407 CD LYS A 25 21.101 -1.353 3.799 1.00 0.00 C ATOM 408 CE LYS A 25 21.329 -2.494 4.803 1.00 0.00 C ATOM 409 NZ LYS A 25 20.019 -2.993 5.307 1.00 0.00 N ATOM 0 H LYS A 25 17.052 -0.212 0.391 1.00 0.00 H new ATOM 0 HA LYS A 25 18.113 -1.617 1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.286 -1.011 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.586 0.139 1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.810 -2.655 2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 21.408 -2.454 1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 25 22.029 -0.803 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.375 -0.645 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.878 -3.306 4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.939 -2.142 5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.125 -3.973 5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.699 -2.393 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.317 -2.962 4.540 1.00 0.00 H new ATOM 423 N ALA A 26 17.845 -0.667 4.097 1.00 0.00 N ATOM 424 CA ALA A 26 17.540 -0.102 5.404 1.00 0.00 C ATOM 425 C ALA A 26 17.813 -1.133 6.491 1.00 0.00 C ATOM 426 O ALA A 26 18.972 -1.366 6.776 1.00 0.00 O ATOM 427 CB ALA A 26 16.072 0.340 5.455 1.00 0.00 C ATOM 428 OXT ALA A 26 16.867 -1.705 6.998 1.00 0.00 O ATOM 0 H ALA A 26 17.691 -1.673 4.025 1.00 0.00 H new ATOM 0 HA ALA A 26 18.176 0.767 5.572 1.00 0.00 H new ATOM 0 HB1 ALA A 26 15.853 0.761 6.436 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.892 1.093 4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.427 -0.520 5.277 1.00 0.00 H new TER 434 ALA A 26