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+ -161:sc= -0.0218 (180deg=-0.421) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= -0.241 (180deg=-1) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.0362 F(o=-0.86,f=-0.036) USER MOD Single : A 14 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-5.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -7.9! C(o=-10!,f=-7.9!) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= 0.11 (180deg=-4.09!) USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= -0.224 (180deg=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -25.584 -5.741 -3.803 1.00 0.00 N ATOM 2 CA LYS A 1 -26.015 -4.532 -4.543 1.00 0.00 C ATOM 3 C LYS A 1 -24.802 -3.629 -4.741 1.00 0.00 C ATOM 4 O LYS A 1 -24.104 -3.296 -3.777 1.00 0.00 O ATOM 5 CB LYS A 1 -27.083 -3.778 -3.743 1.00 0.00 C ATOM 6 CG LYS A 1 -28.168 -4.745 -3.242 1.00 0.00 C ATOM 7 CD LYS A 1 -29.362 -3.938 -2.720 1.00 0.00 C ATOM 8 CE LYS A 1 -30.213 -4.809 -1.798 1.00 0.00 C ATOM 9 NZ LYS A 1 -31.119 -5.651 -2.614 1.00 0.00 N ATOM 0 H1 LYS A 1 -26.286 -6.497 -3.934 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.662 -6.059 -4.164 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.501 -5.517 -2.791 1.00 0.00 H new ATOM 0 HA LYS A 1 -26.436 -4.821 -5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -26.620 -3.272 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -27.535 -3.007 -4.367 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -28.485 -5.404 -4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -27.769 -5.379 -2.451 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -29.010 -3.058 -2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -29.964 -3.581 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -29.572 -5.438 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -30.793 -4.182 -1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -31.699 -6.245 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -31.739 -5.042 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -30.556 -6.258 -3.243 1.00 0.00 H new ATOM 25 N LYS A 2 -24.556 -3.243 -5.988 1.00 0.00 N ATOM 26 CA LYS A 2 -23.428 -2.374 -6.325 1.00 0.00 C ATOM 27 C LYS A 2 -22.107 -3.050 -5.974 1.00 0.00 C ATOM 28 O LYS A 2 -22.082 -4.092 -5.316 1.00 0.00 O ATOM 29 CB LYS A 2 -23.529 -1.042 -5.575 1.00 0.00 C ATOM 30 CG LYS A 2 -24.747 -0.255 -6.073 1.00 0.00 C ATOM 31 CD LYS A 2 -24.408 1.243 -6.128 1.00 0.00 C ATOM 32 CE LYS A 2 -23.959 1.744 -4.750 1.00 0.00 C ATOM 33 NZ LYS A 2 -24.859 1.200 -3.702 1.00 0.00 N ATOM 0 H LYS A 2 -25.125 -3.519 -6.789 1.00 0.00 H new ATOM 0 HA LYS A 2 -23.461 -2.185 -7.398 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.615 -1.223 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.621 -0.459 -5.727 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -25.041 -0.608 -7.062 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -25.596 -0.422 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.619 1.416 -6.859 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -25.280 1.807 -6.460 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -22.932 1.435 -4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -23.974 2.834 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -24.821 1.810 -2.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.834 1.169 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.554 0.239 -3.447 1.00 0.00 H new ATOM 47 N ALA A 3 -21.010 -2.438 -6.403 1.00 0.00 N ATOM 48 CA ALA A 3 -19.691 -2.975 -6.113 1.00 0.00 C ATOM 49 C ALA A 3 -19.321 -2.627 -4.682 1.00 0.00 C ATOM 50 O ALA A 3 -18.815 -1.533 -4.408 1.00 0.00 O ATOM 51 CB ALA A 3 -18.656 -2.387 -7.081 1.00 0.00 C ATOM 0 H ALA A 3 -21.009 -1.576 -6.949 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.703 -4.058 -6.236 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.672 -2.797 -6.854 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.928 -2.643 -8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.631 -1.303 -6.973 1.00 0.00 H new ATOM 57 N LEU A 4 -19.588 -3.551 -3.769 1.00 0.00 N ATOM 58 CA LEU A 4 -19.288 -3.322 -2.363 1.00 0.00 C ATOM 59 C LEU A 4 -17.786 -3.164 -2.173 1.00 0.00 C ATOM 60 O LEU A 4 -17.060 -2.861 -3.124 1.00 0.00 O ATOM 61 CB LEU A 4 -19.804 -4.484 -1.506 1.00 0.00 C ATOM 62 CG LEU A 4 -21.313 -4.632 -1.717 1.00 0.00 C ATOM 63 CD1 LEU A 4 -21.801 -5.905 -1.036 1.00 0.00 C ATOM 64 CD2 LEU A 4 -22.044 -3.427 -1.115 1.00 0.00 C ATOM 0 H LEU A 4 -20.008 -4.458 -3.974 1.00 0.00 H new ATOM 0 HA LEU A 4 -19.789 -2.407 -2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.294 -5.408 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.588 -4.300 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 4 -21.519 -4.684 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -22.875 -6.009 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.289 -6.766 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -21.588 -5.851 0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -23.117 -3.539 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -21.834 -3.371 -0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -21.701 -2.513 -1.601 1.00 0.00 H new ATOM 76 N LEU A 5 -17.325 -3.364 -0.950 1.00 0.00 N ATOM 77 CA LEU A 5 -15.906 -3.227 -0.645 1.00 0.00 C ATOM 78 C LEU A 5 -15.515 -1.756 -0.711 1.00 0.00 C ATOM 79 O LEU A 5 -16.281 -0.926 -1.213 1.00 0.00 O ATOM 80 CB LEU A 5 -15.055 -4.035 -1.636 1.00 0.00 C ATOM 81 CG LEU A 5 -14.130 -4.989 -0.872 1.00 0.00 C ATOM 82 CD1 LEU A 5 -14.938 -6.182 -0.363 1.00 0.00 C ATOM 83 CD2 LEU A 5 -13.024 -5.486 -1.808 1.00 0.00 C ATOM 0 H LEU A 5 -17.908 -3.621 -0.153 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.724 -3.613 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.701 -4.601 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.464 -3.361 -2.256 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.684 -4.464 -0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.281 -6.861 0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -15.727 -5.830 0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -15.383 -6.707 -1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.366 -6.164 -1.265 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.471 -6.011 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.448 -4.636 -2.173 1.00 0.00 H new ATOM 95 N ALA A 6 -14.336 -1.431 -0.206 1.00 0.00 N ATOM 96 CA ALA A 6 -13.869 -0.053 -0.219 1.00 0.00 C ATOM 97 C ALA A 6 -12.368 -0.010 -0.464 1.00 0.00 C ATOM 98 O ALA A 6 -11.797 -0.947 -1.018 1.00 0.00 O ATOM 99 CB ALA A 6 -14.194 0.612 1.122 1.00 0.00 C ATOM 0 H ALA A 6 -13.688 -2.097 0.215 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.372 0.485 -1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.844 1.644 1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.272 0.596 1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.698 0.069 1.927 1.00 0.00 H new ATOM 105 N LEU A 7 -11.730 1.071 -0.041 1.00 0.00 N ATOM 106 CA LEU A 7 -10.292 1.197 -0.217 1.00 0.00 C ATOM 107 C LEU A 7 -9.576 0.360 0.836 1.00 0.00 C ATOM 108 O LEU A 7 -9.961 0.359 2.005 1.00 0.00 O ATOM 109 CB LEU A 7 -9.868 2.665 -0.099 1.00 0.00 C ATOM 110 CG LEU A 7 -9.123 3.112 -1.368 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.408 4.428 -1.094 1.00 0.00 C ATOM 112 CD2 LEU A 7 -8.077 2.071 -1.787 1.00 0.00 C ATOM 0 H LEU A 7 -12.178 1.863 0.420 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.021 0.837 -1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.746 3.292 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.226 2.796 0.772 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.853 3.227 -2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.879 4.748 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.138 5.187 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.695 4.292 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.565 2.412 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.352 1.940 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.570 1.120 -1.988 1.00 0.00 H new ATOM 124 N ALA A 8 -8.542 -0.356 0.413 1.00 0.00 N ATOM 125 CA ALA A 8 -7.777 -1.201 1.335 1.00 0.00 C ATOM 126 C ALA A 8 -6.669 -1.927 0.600 1.00 0.00 C ATOM 127 O ALA A 8 -5.610 -2.202 1.154 1.00 0.00 O ATOM 128 CB ALA A 8 -8.699 -2.230 2.003 1.00 0.00 C ATOM 0 H ALA A 8 -8.212 -0.372 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.338 -0.557 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.118 -2.851 2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.480 -1.712 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.155 -2.860 1.239 1.00 0.00 H new ATOM 134 N LEU A 9 -6.924 -2.221 -0.653 1.00 0.00 N ATOM 135 CA LEU A 9 -5.952 -2.906 -1.483 1.00 0.00 C ATOM 136 C LEU A 9 -4.868 -1.949 -1.916 1.00 0.00 C ATOM 137 O LEU A 9 -3.700 -2.114 -1.571 1.00 0.00 O ATOM 138 CB LEU A 9 -6.651 -3.461 -2.709 1.00 0.00 C ATOM 139 CG LEU A 9 -5.992 -4.780 -3.134 1.00 0.00 C ATOM 140 CD1 LEU A 9 -6.695 -5.330 -4.375 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.504 -4.566 -3.452 1.00 0.00 C ATOM 0 H LEU A 9 -7.800 -1.997 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.500 -3.716 -0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.707 -3.625 -2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.601 -2.740 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.080 -5.489 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.225 -6.267 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.746 -5.508 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.616 -4.608 -5.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.056 -5.514 -3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.405 -3.846 -4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.994 -4.187 -2.567 1.00 0.00 H new ATOM 153 N HIS A 10 -5.271 -0.934 -2.663 1.00 0.00 N ATOM 154 CA HIS A 10 -4.321 0.065 -3.125 1.00 0.00 C ATOM 155 C HIS A 10 -3.582 0.569 -1.915 1.00 0.00 C ATOM 156 O HIS A 10 -2.375 0.784 -1.922 1.00 0.00 O ATOM 157 CB HIS A 10 -5.040 1.224 -3.798 1.00 0.00 C ATOM 158 CG HIS A 10 -5.465 0.821 -5.183 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.553 0.648 -6.211 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.698 0.548 -5.722 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.243 0.284 -7.309 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.557 0.210 -7.065 1.00 0.00 N ATOM 0 H HIS A 10 -6.235 -0.781 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.640 -0.375 -3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.911 1.515 -3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.383 2.093 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.635 0.589 -5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.792 0.077 -8.268 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.296 -0.040 -7.722 1.00 0.00 H new ATOM 171 N HIS A 11 -4.355 0.698 -0.860 1.00 0.00 N ATOM 172 CA HIS A 11 -3.859 1.118 0.427 1.00 0.00 C ATOM 173 C HIS A 11 -2.522 0.457 0.700 1.00 0.00 C ATOM 174 O HIS A 11 -1.586 1.080 1.198 1.00 0.00 O ATOM 175 CB HIS A 11 -4.857 0.652 1.473 1.00 0.00 C ATOM 176 CG HIS A 11 -5.579 1.832 2.059 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.836 2.331 1.830 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -5.002 2.666 3.005 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -7.044 3.461 2.619 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -5.909 3.619 3.308 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.358 0.511 -0.874 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.734 2.201 0.452 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.573 -0.036 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.341 0.104 2.261 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.010 2.571 3.422 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.931 4.076 2.664 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.748 4.369 3.981 1.00 0.00 H new ATOM 189 N LEU A 12 -2.458 -0.814 0.355 1.00 0.00 N ATOM 190 CA LEU A 12 -1.244 -1.590 0.548 1.00 0.00 C ATOM 191 C LEU A 12 -0.270 -1.260 -0.558 1.00 0.00 C ATOM 192 O LEU A 12 0.898 -0.956 -0.315 1.00 0.00 O ATOM 193 CB LEU A 12 -1.565 -3.087 0.522 1.00 0.00 C ATOM 194 CG LEU A 12 -2.587 -3.421 1.614 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.251 -4.761 1.298 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.879 -3.512 2.969 1.00 0.00 C ATOM 0 H LEU A 12 -3.231 -1.333 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.806 -1.343 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.960 -3.366 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.654 -3.666 0.675 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.344 -2.638 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.978 -4.999 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.757 -4.698 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.492 -5.543 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.607 -3.750 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.121 -4.294 2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.405 -2.557 3.197 1.00 0.00 H new ATOM 208 N ALA A 13 -0.781 -1.291 -1.771 1.00 0.00 N ATOM 209 CA ALA A 13 0.029 -0.959 -2.938 1.00 0.00 C ATOM 210 C ALA A 13 0.721 0.370 -2.675 1.00 0.00 C ATOM 211 O ALA A 13 1.841 0.618 -3.117 1.00 0.00 O ATOM 212 CB ALA A 13 -0.851 -0.850 -4.186 1.00 0.00 C ATOM 0 H ALA A 13 -1.748 -1.541 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 13 0.767 -1.743 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.231 -0.602 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.353 -1.802 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.597 -0.069 -4.038 1.00 0.00 H new ATOM 218 N HIS A 14 0.024 1.205 -1.924 1.00 0.00 N ATOM 219 CA HIS A 14 0.526 2.512 -1.550 1.00 0.00 C ATOM 220 C HIS A 14 1.681 2.345 -0.586 1.00 0.00 C ATOM 221 O HIS A 14 2.779 2.861 -0.802 1.00 0.00 O ATOM 222 CB HIS A 14 -0.607 3.306 -0.914 1.00 0.00 C ATOM 223 CG HIS A 14 -0.098 4.188 0.187 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.931 5.097 0.003 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.478 4.307 1.499 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.132 5.721 1.180 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.299 5.274 2.127 1.00 0.00 N ATOM 0 H HIS A 14 -0.904 0.995 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 14 0.886 3.052 -2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.099 3.914 -1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.357 2.621 -0.518 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.262 3.736 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.875 6.488 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.246 5.577 3.099 1.00 0.00 H new ATOM 236 N LEU A 15 1.444 1.574 0.452 1.00 0.00 N ATOM 237 CA LEU A 15 2.495 1.295 1.408 1.00 0.00 C ATOM 238 C LEU A 15 3.615 0.671 0.630 1.00 0.00 C ATOM 239 O LEU A 15 4.798 0.883 0.891 1.00 0.00 O ATOM 240 CB LEU A 15 2.021 0.273 2.445 1.00 0.00 C ATOM 241 CG LEU A 15 1.237 0.923 3.598 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.755 2.320 3.217 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.024 0.048 3.921 1.00 0.00 C ATOM 0 H LEU A 15 0.547 1.134 0.655 1.00 0.00 H new ATOM 0 HA LEU A 15 2.791 2.209 1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.392 -0.471 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.884 -0.256 2.850 1.00 0.00 H new ATOM 0 HG LEU A 15 1.894 1.010 4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.204 2.755 4.051 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.613 2.949 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.103 2.255 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.542 0.497 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.612 -0.032 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.361 -0.946 4.216 1.00 0.00 H new ATOM 255 N ALA A 16 3.197 -0.102 -0.343 1.00 0.00 N ATOM 256 CA ALA A 16 4.129 -0.797 -1.204 1.00 0.00 C ATOM 257 C ALA A 16 4.894 0.201 -2.049 1.00 0.00 C ATOM 258 O ALA A 16 6.062 -0.006 -2.373 1.00 0.00 O ATOM 259 CB ALA A 16 3.386 -1.784 -2.109 1.00 0.00 C ATOM 0 H ALA A 16 2.214 -0.267 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 16 4.831 -1.353 -0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.101 -2.299 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.858 -2.514 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.669 -1.243 -2.726 1.00 0.00 H new ATOM 265 N LEU A 17 4.223 1.281 -2.398 1.00 0.00 N ATOM 266 CA LEU A 17 4.832 2.313 -3.213 1.00 0.00 C ATOM 267 C LEU A 17 6.066 2.864 -2.537 1.00 0.00 C ATOM 268 O LEU A 17 7.133 2.936 -3.151 1.00 0.00 O ATOM 269 CB LEU A 17 3.806 3.423 -3.511 1.00 0.00 C ATOM 270 CG LEU A 17 4.403 4.832 -3.318 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.963 5.734 -4.470 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.895 5.427 -2.001 1.00 0.00 C ATOM 0 H LEU A 17 3.256 1.466 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 17 5.146 1.879 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.447 3.319 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.942 3.303 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 17 5.491 4.761 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.385 6.730 -4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.315 5.317 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.875 5.800 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.317 6.423 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.807 5.494 -2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.199 4.788 -1.172 1.00 0.00 H new ATOM 284 N HIS A 18 5.945 3.246 -1.283 1.00 0.00 N ATOM 285 CA HIS A 18 7.111 3.776 -0.599 1.00 0.00 C ATOM 286 C HIS A 18 8.019 2.644 -0.230 1.00 0.00 C ATOM 287 O HIS A 18 9.236 2.717 -0.412 1.00 0.00 O ATOM 288 CB HIS A 18 6.716 4.601 0.606 1.00 0.00 C ATOM 289 CG HIS A 18 6.165 3.764 1.713 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.895 3.332 1.963 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.937 3.339 2.782 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.862 2.652 3.177 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.120 2.684 3.629 1.00 0.00 N flip ATOM 0 H HIS A 18 5.088 3.204 -0.732 1.00 0.00 H new ATOM 0 HA HIS A 18 7.647 4.450 -1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.585 5.150 0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.973 5.341 0.309 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.997 3.502 2.912 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.005 2.197 3.651 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.424 2.264 4.507 1.00 0.00 H new ATOM 302 N LEU A 19 7.412 1.570 0.224 1.00 0.00 N ATOM 303 CA LEU A 19 8.181 0.376 0.545 1.00 0.00 C ATOM 304 C LEU A 19 9.058 0.070 -0.651 1.00 0.00 C ATOM 305 O LEU A 19 10.180 -0.425 -0.530 1.00 0.00 O ATOM 306 CB LEU A 19 7.259 -0.823 0.782 1.00 0.00 C ATOM 307 CG LEU A 19 7.236 -1.196 2.259 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.660 -1.450 2.752 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.611 -0.056 3.064 1.00 0.00 C ATOM 0 H LEU A 19 6.407 1.492 0.379 1.00 0.00 H new ATOM 0 HA LEU A 19 8.764 0.551 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.250 -0.585 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.600 -1.673 0.192 1.00 0.00 H new ATOM 0 HG LEU A 19 6.644 -2.102 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.637 -1.716 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.102 -2.267 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.258 -0.548 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.595 -0.323 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.200 0.851 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.592 0.118 2.718 1.00 0.00 H new ATOM 321 N ALA A 20 8.516 0.397 -1.812 1.00 0.00 N ATOM 322 CA ALA A 20 9.228 0.179 -3.070 1.00 0.00 C ATOM 323 C ALA A 20 10.398 1.137 -3.151 1.00 0.00 C ATOM 324 O ALA A 20 11.557 0.728 -3.237 1.00 0.00 O ATOM 325 CB ALA A 20 8.301 0.406 -4.263 1.00 0.00 C ATOM 0 H ALA A 20 7.590 0.813 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 20 9.584 -0.851 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.852 0.238 -5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.462 -0.288 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.927 1.430 -4.244 1.00 0.00 H new ATOM 331 N LEU A 21 10.071 2.416 -3.111 1.00 0.00 N ATOM 332 CA LEU A 21 11.085 3.459 -3.159 1.00 0.00 C ATOM 333 C LEU A 21 12.171 3.141 -2.152 1.00 0.00 C ATOM 334 O LEU A 21 13.362 3.256 -2.441 1.00 0.00 O ATOM 335 CB LEU A 21 10.462 4.821 -2.835 1.00 0.00 C ATOM 336 CG LEU A 21 10.048 5.530 -4.133 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.291 5.854 -4.967 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.113 4.626 -4.946 1.00 0.00 C ATOM 0 H LEU A 21 9.113 2.759 -3.045 1.00 0.00 H new ATOM 0 HA LEU A 21 11.511 3.501 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.593 4.689 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.176 5.436 -2.287 1.00 0.00 H new ATOM 0 HG LEU A 21 9.529 6.454 -3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.991 6.357 -5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.952 6.506 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.815 4.930 -5.213 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.823 5.135 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.628 3.697 -5.192 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.222 4.402 -4.359 1.00 0.00 H new ATOM 350 N ALA A 22 11.740 2.719 -0.971 1.00 0.00 N ATOM 351 CA ALA A 22 12.673 2.357 0.092 1.00 0.00 C ATOM 352 C ALA A 22 13.704 1.385 -0.455 1.00 0.00 C ATOM 353 O ALA A 22 14.911 1.566 -0.278 1.00 0.00 O ATOM 354 CB ALA A 22 11.928 1.711 1.270 1.00 0.00 C ATOM 0 H ALA A 22 10.756 2.619 -0.724 1.00 0.00 H new ATOM 0 HA ALA A 22 13.168 3.260 0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.641 1.449 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.196 2.414 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.417 0.811 0.928 1.00 0.00 H new ATOM 360 N LEU A 23 13.208 0.370 -1.141 1.00 0.00 N ATOM 361 CA LEU A 23 14.076 -0.629 -1.748 1.00 0.00 C ATOM 362 C LEU A 23 14.847 0.017 -2.876 1.00 0.00 C ATOM 363 O LEU A 23 16.074 -0.086 -2.963 1.00 0.00 O ATOM 364 CB LEU A 23 13.241 -1.782 -2.309 1.00 0.00 C ATOM 365 CG LEU A 23 13.291 -2.982 -1.359 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.011 -3.029 -0.526 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.409 -4.272 -2.174 1.00 0.00 C ATOM 0 H LEU A 23 12.211 0.214 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 23 14.760 -1.019 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.209 -1.460 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.618 -2.070 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 23 14.153 -2.884 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.048 -3.884 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.921 -2.111 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.150 -3.126 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.445 -5.127 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.546 -4.366 -2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.320 -4.243 -2.771 1.00 0.00 H new ATOM 379 N LYS A 24 14.106 0.686 -3.741 1.00 0.00 N ATOM 380 CA LYS A 24 14.698 1.372 -4.883 1.00 0.00 C ATOM 381 C LYS A 24 15.822 2.285 -4.415 1.00 0.00 C ATOM 382 O LYS A 24 16.838 2.434 -5.094 1.00 0.00 O ATOM 383 CB LYS A 24 13.636 2.200 -5.621 1.00 0.00 C ATOM 384 CG LYS A 24 14.025 2.351 -7.096 1.00 0.00 C ATOM 385 CD LYS A 24 13.939 3.826 -7.514 1.00 0.00 C ATOM 386 CE LYS A 24 15.265 4.535 -7.201 1.00 0.00 C ATOM 387 NZ LYS A 24 16.399 3.783 -7.806 1.00 0.00 N ATOM 0 H LYS A 24 13.092 0.771 -3.677 1.00 0.00 H new ATOM 0 HA LYS A 24 15.100 0.624 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.663 1.715 -5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.542 3.182 -5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.037 1.978 -7.254 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.363 1.749 -7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.720 3.899 -8.579 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.121 4.316 -6.986 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.244 5.553 -7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.401 4.609 -6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.184 4.437 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.719 3.046 -7.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.088 3.340 -8.694 1.00 0.00 H new ATOM 401 N LYS A 25 15.624 2.887 -3.252 1.00 0.00 N ATOM 402 CA LYS A 25 16.615 3.784 -2.670 1.00 0.00 C ATOM 403 C LYS A 25 17.077 4.818 -3.693 1.00 0.00 C ATOM 404 O LYS A 25 16.454 5.872 -3.844 1.00 0.00 O ATOM 405 CB LYS A 25 17.807 2.968 -2.157 1.00 0.00 C ATOM 406 CG LYS A 25 18.824 3.884 -1.458 1.00 0.00 C ATOM 407 CD LYS A 25 20.255 3.403 -1.759 1.00 0.00 C ATOM 408 CE LYS A 25 20.889 2.823 -0.492 1.00 0.00 C ATOM 409 NZ LYS A 25 19.933 1.900 0.182 1.00 0.00 N ATOM 0 H LYS A 25 14.782 2.771 -2.689 1.00 0.00 H new ATOM 0 HA LYS A 25 16.160 4.318 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.460 2.203 -1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.286 2.450 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.697 4.911 -1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.649 3.882 -0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.236 2.648 -2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.856 4.233 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.805 2.289 -0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.168 3.629 0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.461 1.141 0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.377 2.428 0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.293 1.486 -0.525 1.00 0.00 H new ATOM 423 N ALA A 26 18.164 4.511 -4.393 1.00 0.00 N ATOM 424 CA ALA A 26 18.704 5.416 -5.400 1.00 0.00 C ATOM 425 C ALA A 26 19.043 4.645 -6.667 1.00 0.00 C ATOM 426 O ALA A 26 18.509 4.980 -7.703 1.00 0.00 O ATOM 427 CB ALA A 26 19.968 6.105 -4.877 1.00 0.00 C ATOM 428 OXT ALA A 26 19.823 3.718 -6.580 1.00 0.00 O ATOM 0 H ALA A 26 18.688 3.643 -4.281 1.00 0.00 H new ATOM 0 HA ALA A 26 17.950 6.171 -5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 26 20.359 6.777 -5.641 1.00 0.00 H new ATOM 0 HB2 ALA A 26 19.727 6.676 -3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 26 20.720 5.353 -4.637 1.00 0.00 H new TER 434 ALA A 26