USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -156:sc= -0.403 (180deg=-1.5!) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.636 (180deg=-1.35) USER MOD Single : A 10 HIS : no HD1:sc= -0.313 X(o=-0.31,f=-0.19) USER MOD Single : A 11 HIS : no HD1:sc= -3.78! K(o=-3.8!,f=-1.4) USER MOD Single : A 14 HIS : no HD1:sc= -0.493 X(o=-0.49,f=-0.25) USER MOD Single : A 18 HIS : no HD1:sc= -7.87! C(o=-7.9!,f=-9.5!) USER MOD Single : A 24 LYS NZ :NH3+ 140:sc= -0.718 (180deg=-1.52) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= -1.16! (180deg=-2.07!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.599 -5.666 -11.277 1.00 0.00 N ATOM 2 CA LYS A 1 11.636 -4.534 -11.231 1.00 0.00 C ATOM 3 C LYS A 1 10.444 -4.843 -12.138 1.00 0.00 C ATOM 4 O LYS A 1 10.137 -4.076 -13.056 1.00 0.00 O ATOM 5 CB LYS A 1 12.333 -3.243 -11.691 1.00 0.00 C ATOM 6 CG LYS A 1 13.183 -2.675 -10.546 1.00 0.00 C ATOM 7 CD LYS A 1 12.607 -1.321 -10.094 1.00 0.00 C ATOM 8 CE LYS A 1 12.966 -0.228 -11.108 1.00 0.00 C ATOM 9 NZ LYS A 1 14.403 -0.328 -11.464 1.00 0.00 N ATOM 0 H1 LYS A 1 13.410 -5.457 -10.661 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.130 -6.534 -10.949 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.932 -5.799 -12.253 1.00 0.00 H new ATOM 0 HA LYS A 1 11.280 -4.397 -10.210 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.963 -3.447 -12.557 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.590 -2.509 -12.003 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.196 -3.373 -9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.215 -2.551 -10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.524 -1.393 -9.994 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.001 -1.060 -9.112 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.352 -0.332 -12.002 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.753 0.755 -10.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.742 0.596 -11.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.949 -0.614 -10.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.526 -1.036 -12.215 1.00 0.00 H new ATOM 25 N LYS A 2 9.766 -5.960 -11.883 1.00 0.00 N ATOM 26 CA LYS A 2 8.609 -6.333 -12.695 1.00 0.00 C ATOM 27 C LYS A 2 7.376 -5.563 -12.236 1.00 0.00 C ATOM 28 O LYS A 2 6.951 -5.698 -11.083 1.00 0.00 O ATOM 29 CB LYS A 2 8.332 -7.837 -12.590 1.00 0.00 C ATOM 30 CG LYS A 2 9.642 -8.625 -12.727 1.00 0.00 C ATOM 31 CD LYS A 2 10.048 -9.195 -11.363 1.00 0.00 C ATOM 32 CE LYS A 2 9.033 -10.246 -10.895 1.00 0.00 C ATOM 33 NZ LYS A 2 8.418 -10.930 -12.069 1.00 0.00 N ATOM 0 H LYS A 2 9.992 -6.614 -11.133 1.00 0.00 H new ATOM 0 HA LYS A 2 8.831 -6.085 -13.733 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.861 -8.062 -11.633 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.632 -8.141 -13.369 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.517 -9.434 -13.447 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.430 -7.976 -13.110 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.039 -9.643 -11.430 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.111 -8.390 -10.630 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.526 -10.978 -10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.257 -9.770 -10.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.935 -11.795 -11.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.730 -10.294 -12.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.160 -11.178 -12.754 1.00 0.00 H new ATOM 47 N ALA A 3 6.801 -4.762 -13.129 1.00 0.00 N ATOM 48 CA ALA A 3 5.614 -3.982 -12.790 1.00 0.00 C ATOM 49 C ALA A 3 4.914 -3.486 -14.047 1.00 0.00 C ATOM 50 O ALA A 3 5.265 -2.435 -14.586 1.00 0.00 O ATOM 51 CB ALA A 3 5.997 -2.783 -11.916 1.00 0.00 C ATOM 0 H ALA A 3 7.134 -4.636 -14.085 1.00 0.00 H new ATOM 0 HA ALA A 3 4.933 -4.631 -12.239 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.102 -2.211 -11.671 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.464 -3.137 -10.997 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.698 -2.147 -12.457 1.00 0.00 H new ATOM 57 N LEU A 4 3.915 -4.232 -14.503 1.00 0.00 N ATOM 58 CA LEU A 4 3.165 -3.841 -15.694 1.00 0.00 C ATOM 59 C LEU A 4 1.781 -3.370 -15.280 1.00 0.00 C ATOM 60 O LEU A 4 1.504 -2.168 -15.238 1.00 0.00 O ATOM 61 CB LEU A 4 3.052 -5.005 -16.702 1.00 0.00 C ATOM 62 CG LEU A 4 3.774 -6.259 -16.180 1.00 0.00 C ATOM 63 CD1 LEU A 4 2.804 -7.109 -15.359 1.00 0.00 C ATOM 64 CD2 LEU A 4 4.291 -7.085 -17.366 1.00 0.00 C ATOM 0 H LEU A 4 3.606 -5.103 -14.072 1.00 0.00 H new ATOM 0 HA LEU A 4 3.701 -3.031 -16.189 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.002 -5.234 -16.882 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.481 -4.706 -17.658 1.00 0.00 H new ATOM 0 HG LEU A 4 4.611 -5.955 -15.552 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.319 -7.996 -14.991 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.436 -6.527 -14.514 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.965 -7.411 -15.985 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.802 -7.973 -16.995 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.452 -7.385 -17.994 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.986 -6.484 -17.952 1.00 0.00 H new ATOM 76 N LEU A 5 0.927 -4.316 -14.947 1.00 0.00 N ATOM 77 CA LEU A 5 -0.421 -3.985 -14.505 1.00 0.00 C ATOM 78 C LEU A 5 -0.338 -2.944 -13.401 1.00 0.00 C ATOM 79 O LEU A 5 -0.985 -1.896 -13.457 1.00 0.00 O ATOM 80 CB LEU A 5 -1.124 -5.248 -13.991 1.00 0.00 C ATOM 81 CG LEU A 5 -2.433 -4.875 -13.287 1.00 0.00 C ATOM 82 CD1 LEU A 5 -3.396 -4.237 -14.284 1.00 0.00 C ATOM 83 CD2 LEU A 5 -3.080 -6.130 -12.696 1.00 0.00 C ATOM 0 H LEU A 5 1.136 -5.314 -14.972 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.995 -3.583 -15.340 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.329 -5.923 -14.822 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.470 -5.782 -13.301 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.214 -4.166 -12.489 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.324 -3.975 -13.776 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.944 -3.337 -14.702 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.609 -4.943 -15.087 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.010 -5.859 -12.197 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.291 -6.841 -13.495 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.400 -6.585 -11.975 1.00 0.00 H new ATOM 95 N ALA A 6 0.482 -3.245 -12.407 1.00 0.00 N ATOM 96 CA ALA A 6 0.676 -2.342 -11.281 1.00 0.00 C ATOM 97 C ALA A 6 1.152 -0.984 -11.777 1.00 0.00 C ATOM 98 O ALA A 6 0.703 0.058 -11.293 1.00 0.00 O ATOM 99 CB ALA A 6 1.700 -2.915 -10.304 1.00 0.00 C ATOM 0 H ALA A 6 1.024 -4.107 -12.356 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.278 -2.226 -10.766 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.832 -2.226 -9.469 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.347 -3.876 -9.929 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.653 -3.052 -10.815 1.00 0.00 H new ATOM 105 N LEU A 7 2.049 -1.005 -12.755 1.00 0.00 N ATOM 106 CA LEU A 7 2.567 0.235 -13.326 1.00 0.00 C ATOM 107 C LEU A 7 1.402 1.053 -13.846 1.00 0.00 C ATOM 108 O LEU A 7 1.291 2.252 -13.576 1.00 0.00 O ATOM 109 CB LEU A 7 3.569 -0.061 -14.456 1.00 0.00 C ATOM 110 CG LEU A 7 3.722 1.159 -15.377 1.00 0.00 C ATOM 111 CD1 LEU A 7 4.378 2.314 -14.611 1.00 0.00 C ATOM 112 CD2 LEU A 7 4.600 0.780 -16.572 1.00 0.00 C ATOM 0 H LEU A 7 2.431 -1.857 -13.167 1.00 0.00 H new ATOM 0 HA LEU A 7 3.096 0.797 -12.557 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.537 -0.326 -14.031 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.229 -0.920 -15.035 1.00 0.00 H new ATOM 0 HG LEU A 7 2.738 1.474 -15.724 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.483 3.175 -15.271 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.756 2.584 -13.758 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.362 2.005 -14.259 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.712 1.642 -17.229 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.581 0.464 -16.217 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.133 -0.037 -17.122 1.00 0.00 H new ATOM 124 N ALA A 8 0.523 0.386 -14.562 1.00 0.00 N ATOM 125 CA ALA A 8 -0.662 1.036 -15.098 1.00 0.00 C ATOM 126 C ALA A 8 -1.475 1.607 -13.950 1.00 0.00 C ATOM 127 O ALA A 8 -1.825 2.791 -13.929 1.00 0.00 O ATOM 128 CB ALA A 8 -1.506 0.022 -15.858 1.00 0.00 C ATOM 0 H ALA A 8 0.603 -0.605 -14.789 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.364 1.835 -15.777 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.393 0.514 -16.258 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.922 -0.396 -16.678 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.808 -0.779 -15.183 1.00 0.00 H new ATOM 134 N LEU A 9 -1.769 0.737 -13.005 1.00 0.00 N ATOM 135 CA LEU A 9 -2.546 1.109 -11.825 1.00 0.00 C ATOM 136 C LEU A 9 -1.902 2.270 -11.076 1.00 0.00 C ATOM 137 O LEU A 9 -2.400 3.397 -11.117 1.00 0.00 O ATOM 138 CB LEU A 9 -2.674 -0.088 -10.879 1.00 0.00 C ATOM 139 CG LEU A 9 -4.009 -0.793 -11.129 1.00 0.00 C ATOM 140 CD1 LEU A 9 -3.902 -1.659 -12.381 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.353 -1.674 -9.930 1.00 0.00 C ATOM 0 H LEU A 9 -1.482 -0.242 -13.026 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.533 1.421 -12.167 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.848 -0.782 -11.039 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.615 0.245 -9.843 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.791 -0.047 -11.269 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.853 -2.161 -12.559 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.657 -1.031 -13.238 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.119 -2.404 -12.242 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.304 -2.176 -10.108 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.570 -2.419 -9.789 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.431 -1.056 -9.035 1.00 0.00 H new ATOM 153 N HIS A 10 -0.811 1.987 -10.370 1.00 0.00 N ATOM 154 CA HIS A 10 -0.128 3.025 -9.587 1.00 0.00 C ATOM 155 C HIS A 10 1.319 2.637 -9.255 1.00 0.00 C ATOM 156 O HIS A 10 1.842 3.000 -8.197 1.00 0.00 O ATOM 157 CB HIS A 10 -0.902 3.268 -8.286 1.00 0.00 C ATOM 158 CG HIS A 10 -0.559 4.619 -7.723 1.00 0.00 C ATOM 159 ND1 HIS A 10 -0.814 4.951 -6.405 1.00 0.00 N ATOM 160 CD2 HIS A 10 0.022 5.729 -8.284 1.00 0.00 C ATOM 161 CE1 HIS A 10 -0.389 6.213 -6.213 1.00 0.00 C ATOM 162 NE2 HIS A 10 0.129 6.736 -7.329 1.00 0.00 N ATOM 0 H HIS A 10 -0.382 1.063 -10.320 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.098 3.933 -10.190 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.974 3.206 -8.475 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.661 2.491 -7.560 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.347 5.809 -9.311 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.458 6.739 -5.272 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.518 7.671 -7.454 1.00 0.00 H new ATOM 171 N HIS A 11 1.958 1.914 -10.161 1.00 0.00 N ATOM 172 CA HIS A 11 3.349 1.490 -9.964 1.00 0.00 C ATOM 173 C HIS A 11 3.459 0.449 -8.852 1.00 0.00 C ATOM 174 O HIS A 11 3.411 -0.752 -9.115 1.00 0.00 O ATOM 175 CB HIS A 11 4.263 2.692 -9.659 1.00 0.00 C ATOM 176 CG HIS A 11 3.927 3.849 -10.568 1.00 0.00 C ATOM 177 ND1 HIS A 11 4.195 5.168 -10.223 1.00 0.00 N ATOM 178 CD2 HIS A 11 3.344 3.904 -11.810 1.00 0.00 C ATOM 179 CE1 HIS A 11 3.776 5.947 -11.239 1.00 0.00 C ATOM 180 NE2 HIS A 11 3.251 5.228 -12.230 1.00 0.00 N ATOM 0 H HIS A 11 1.543 1.605 -11.040 1.00 0.00 H new ATOM 0 HA HIS A 11 3.682 1.034 -10.896 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.145 2.992 -8.618 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.307 2.407 -9.792 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.008 3.048 -12.376 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.856 7.024 -11.249 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.864 5.573 -13.108 1.00 0.00 H new ATOM 189 N LEU A 12 3.616 0.912 -7.619 1.00 0.00 N ATOM 190 CA LEU A 12 3.743 0.020 -6.471 1.00 0.00 C ATOM 191 C LEU A 12 3.231 0.717 -5.223 1.00 0.00 C ATOM 192 O LEU A 12 2.422 0.180 -4.470 1.00 0.00 O ATOM 193 CB LEU A 12 5.215 -0.344 -6.255 1.00 0.00 C ATOM 194 CG LEU A 12 5.673 -1.358 -7.304 1.00 0.00 C ATOM 195 CD1 LEU A 12 7.192 -1.508 -7.224 1.00 0.00 C ATOM 196 CD2 LEU A 12 5.016 -2.714 -7.031 1.00 0.00 C ATOM 0 H LEU A 12 3.659 1.904 -7.386 1.00 0.00 H new ATOM 0 HA LEU A 12 3.161 -0.882 -6.662 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.831 0.554 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.351 -0.758 -5.256 1.00 0.00 H new ATOM 0 HG LEU A 12 5.386 -1.011 -8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.526 -2.230 -7.969 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.663 -0.544 -7.415 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.471 -1.857 -6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.344 -3.435 -7.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.303 -3.065 -6.040 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.932 -2.609 -7.079 1.00 0.00 H new ATOM 208 N ALA A 13 3.737 1.916 -5.015 1.00 0.00 N ATOM 209 CA ALA A 13 3.364 2.720 -3.857 1.00 0.00 C ATOM 210 C ALA A 13 3.442 1.890 -2.578 1.00 0.00 C ATOM 211 O ALA A 13 4.534 1.543 -2.123 1.00 0.00 O ATOM 212 CB ALA A 13 1.946 3.276 -4.031 1.00 0.00 C ATOM 0 H ALA A 13 4.413 2.362 -5.635 1.00 0.00 H new ATOM 0 HA ALA A 13 4.065 3.551 -3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.680 3.874 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.907 3.899 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.241 2.451 -4.133 1.00 0.00 H new ATOM 218 N HIS A 14 2.288 1.570 -2.002 1.00 0.00 N ATOM 219 CA HIS A 14 2.244 0.786 -0.774 1.00 0.00 C ATOM 220 C HIS A 14 3.001 -0.520 -0.932 1.00 0.00 C ATOM 221 O HIS A 14 3.440 -1.108 0.051 1.00 0.00 O ATOM 222 CB HIS A 14 0.795 0.497 -0.379 1.00 0.00 C ATOM 223 CG HIS A 14 0.423 1.327 0.822 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.625 0.986 1.660 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.963 2.477 1.340 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.683 1.915 2.638 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.266 2.847 2.486 1.00 0.00 N ATOM 0 H HIS A 14 1.374 1.841 -2.365 1.00 0.00 H new ATOM 0 HA HIS A 14 2.722 1.370 0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.129 0.724 -1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.673 -0.562 -0.153 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.802 3.014 0.922 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.404 1.907 3.442 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.441 3.656 3.083 1.00 0.00 H new ATOM 236 N LEU A 15 3.154 -0.965 -2.161 1.00 0.00 N ATOM 237 CA LEU A 15 3.878 -2.203 -2.429 1.00 0.00 C ATOM 238 C LEU A 15 5.332 -1.884 -2.715 1.00 0.00 C ATOM 239 O LEU A 15 6.172 -2.779 -2.825 1.00 0.00 O ATOM 240 CB LEU A 15 3.268 -2.907 -3.640 1.00 0.00 C ATOM 241 CG LEU A 15 2.229 -3.936 -3.180 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.385 -4.368 -4.378 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.935 -5.165 -2.592 1.00 0.00 C ATOM 0 H LEU A 15 2.791 -0.496 -2.991 1.00 0.00 H new ATOM 0 HA LEU A 15 3.808 -2.856 -1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.800 -2.175 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.050 -3.401 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 15 1.592 -3.487 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.644 -5.100 -4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.878 -3.499 -4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.030 -4.813 -5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.190 -5.892 -2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.574 -5.615 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.542 -4.862 -1.739 1.00 0.00 H new ATOM 255 N ALA A 16 5.615 -0.601 -2.851 1.00 0.00 N ATOM 256 CA ALA A 16 6.967 -0.152 -3.148 1.00 0.00 C ATOM 257 C ALA A 16 7.761 0.162 -1.889 1.00 0.00 C ATOM 258 O ALA A 16 8.869 -0.328 -1.727 1.00 0.00 O ATOM 259 CB ALA A 16 6.932 1.097 -4.035 1.00 0.00 C ATOM 0 H ALA A 16 4.929 0.149 -2.761 1.00 0.00 H new ATOM 0 HA ALA A 16 7.461 -0.972 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.951 1.420 -4.248 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.422 0.865 -4.970 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.399 1.895 -3.519 1.00 0.00 H new ATOM 265 N LEU A 17 7.198 1.001 -1.025 1.00 0.00 N ATOM 266 CA LEU A 17 7.882 1.417 0.205 1.00 0.00 C ATOM 267 C LEU A 17 8.771 0.313 0.730 1.00 0.00 C ATOM 268 O LEU A 17 9.944 0.531 1.047 1.00 0.00 O ATOM 269 CB LEU A 17 6.879 1.851 1.280 1.00 0.00 C ATOM 270 CG LEU A 17 5.867 0.740 1.584 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.226 0.066 2.915 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.474 1.360 1.699 1.00 0.00 C ATOM 0 H LEU A 17 6.271 1.408 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 17 8.507 2.275 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.414 2.117 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.351 2.745 0.947 1.00 0.00 H new ATOM 0 HG LEU A 17 5.885 -0.001 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.505 -0.723 3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.225 -0.364 2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.202 0.806 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.745 0.579 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.468 2.095 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.215 1.849 0.760 1.00 0.00 H new ATOM 284 N HIS A 18 8.207 -0.867 0.805 1.00 0.00 N ATOM 285 CA HIS A 18 8.966 -2.029 1.286 1.00 0.00 C ATOM 286 C HIS A 18 10.169 -2.264 0.402 1.00 0.00 C ATOM 287 O HIS A 18 11.322 -2.178 0.836 1.00 0.00 O ATOM 288 CB HIS A 18 8.137 -3.315 1.261 1.00 0.00 C ATOM 289 CG HIS A 18 6.704 -3.030 1.574 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.139 -3.309 2.810 1.00 0.00 N ATOM 291 CD2 HIS A 18 5.704 -2.494 0.813 1.00 0.00 C ATOM 292 CE1 HIS A 18 4.846 -2.942 2.754 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.531 -2.436 1.559 1.00 0.00 N ATOM 0 H HIS A 18 7.240 -1.062 0.547 1.00 0.00 H new ATOM 0 HA HIS A 18 9.256 -1.803 2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.213 -3.783 0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.537 -4.025 1.985 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.808 -2.166 -0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.150 -3.044 3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.623 -2.082 1.257 1.00 0.00 H new ATOM 302 N LEU A 19 9.871 -2.574 -0.847 1.00 0.00 N ATOM 303 CA LEU A 19 10.900 -2.844 -1.840 1.00 0.00 C ATOM 304 C LEU A 19 11.784 -1.621 -1.995 1.00 0.00 C ATOM 305 O LEU A 19 12.960 -1.716 -2.341 1.00 0.00 O ATOM 306 CB LEU A 19 10.224 -3.208 -3.173 1.00 0.00 C ATOM 307 CG LEU A 19 11.259 -3.670 -4.216 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.932 -2.456 -4.869 1.00 0.00 C ATOM 309 CD2 LEU A 19 12.331 -4.553 -3.556 1.00 0.00 C ATOM 0 H LEU A 19 8.917 -2.646 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 19 11.524 -3.680 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.492 -3.999 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.680 -2.344 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 19 10.739 -4.250 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.661 -2.796 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.178 -1.844 -5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.436 -1.865 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.054 -4.870 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.842 -3.985 -2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.858 -5.430 -3.114 1.00 0.00 H new ATOM 321 N ALA A 20 11.203 -0.473 -1.707 1.00 0.00 N ATOM 322 CA ALA A 20 11.929 0.783 -1.796 1.00 0.00 C ATOM 323 C ALA A 20 13.021 0.819 -0.750 1.00 0.00 C ATOM 324 O ALA A 20 14.197 0.960 -1.066 1.00 0.00 O ATOM 325 CB ALA A 20 10.982 1.969 -1.593 1.00 0.00 C ATOM 0 H ALA A 20 10.232 -0.382 -1.410 1.00 0.00 H new ATOM 0 HA ALA A 20 12.373 0.857 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.545 2.900 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.209 1.953 -2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.517 1.899 -0.610 1.00 0.00 H new ATOM 331 N LEU A 21 12.609 0.681 0.495 1.00 0.00 N ATOM 332 CA LEU A 21 13.554 0.690 1.601 1.00 0.00 C ATOM 333 C LEU A 21 14.600 -0.386 1.387 1.00 0.00 C ATOM 334 O LEU A 21 15.796 -0.154 1.562 1.00 0.00 O ATOM 335 CB LEU A 21 12.816 0.439 2.919 1.00 0.00 C ATOM 336 CG LEU A 21 13.785 0.597 4.099 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.117 2.078 4.296 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.129 0.057 5.378 1.00 0.00 C ATOM 0 H LEU A 21 11.633 0.562 0.768 1.00 0.00 H new ATOM 0 HA LEU A 21 14.042 1.663 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.988 1.140 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.388 -0.563 2.921 1.00 0.00 H new ATOM 0 HG LEU A 21 14.698 0.040 3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.805 2.188 5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.581 2.470 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.201 2.632 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.818 0.169 6.215 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.215 0.615 5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.888 -0.998 5.246 1.00 0.00 H new ATOM 350 N ALA A 22 14.127 -1.562 1.010 1.00 0.00 N ATOM 351 CA ALA A 22 15.003 -2.706 0.772 1.00 0.00 C ATOM 352 C ALA A 22 16.080 -2.379 -0.255 1.00 0.00 C ATOM 353 O ALA A 22 17.175 -2.944 -0.218 1.00 0.00 O ATOM 354 CB ALA A 22 14.189 -3.901 0.275 1.00 0.00 C ATOM 0 H ALA A 22 13.136 -1.754 0.860 1.00 0.00 H new ATOM 0 HA ALA A 22 15.485 -2.951 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.854 -4.747 0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.445 -4.172 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.687 -3.637 -0.656 1.00 0.00 H new ATOM 360 N LEU A 23 15.752 -1.489 -1.178 1.00 0.00 N ATOM 361 CA LEU A 23 16.694 -1.103 -2.229 1.00 0.00 C ATOM 362 C LEU A 23 17.397 0.198 -1.875 1.00 0.00 C ATOM 363 O LEU A 23 18.613 0.330 -2.039 1.00 0.00 O ATOM 364 CB LEU A 23 15.952 -0.941 -3.565 1.00 0.00 C ATOM 365 CG LEU A 23 16.426 -2.004 -4.561 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.931 -1.854 -4.790 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.129 -3.401 -4.006 1.00 0.00 C ATOM 0 H LEU A 23 14.847 -1.020 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 23 17.443 -1.889 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.877 -1.033 -3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.131 0.055 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 23 15.899 -1.873 -5.506 1.00 0.00 H new ATOM 0 HD11 LEU A 23 18.268 -2.610 -5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 23 18.141 -0.862 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 18.458 -1.982 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.467 -4.155 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.652 -3.535 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.056 -3.509 -3.847 1.00 0.00 H new ATOM 379 N LYS A 24 16.622 1.152 -1.402 1.00 0.00 N ATOM 380 CA LYS A 24 17.156 2.455 -1.029 1.00 0.00 C ATOM 381 C LYS A 24 18.140 2.317 0.123 1.00 0.00 C ATOM 382 O LYS A 24 19.323 2.640 -0.008 1.00 0.00 O ATOM 383 CB LYS A 24 16.013 3.390 -0.616 1.00 0.00 C ATOM 384 CG LYS A 24 15.333 3.969 -1.864 1.00 0.00 C ATOM 385 CD LYS A 24 13.909 4.433 -1.515 1.00 0.00 C ATOM 386 CE LYS A 24 13.922 5.278 -0.227 1.00 0.00 C ATOM 387 NZ LYS A 24 14.986 6.321 -0.313 1.00 0.00 N ATOM 0 H LYS A 24 15.616 1.053 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 24 17.676 2.875 -1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.285 2.845 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.399 4.198 0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.914 4.807 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.297 3.216 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.498 5.018 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.259 3.568 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.950 5.749 -0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.098 4.637 0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.633 7.211 0.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.824 6.007 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.244 6.473 -1.309 1.00 0.00 H new ATOM 401 N LYS A 25 17.640 1.838 1.243 1.00 0.00 N ATOM 402 CA LYS A 25 18.463 1.663 2.429 1.00 0.00 C ATOM 403 C LYS A 25 18.917 0.217 2.554 1.00 0.00 C ATOM 404 O LYS A 25 18.794 -0.566 1.615 1.00 0.00 O ATOM 405 CB LYS A 25 17.674 2.072 3.676 1.00 0.00 C ATOM 406 CG LYS A 25 18.486 3.097 4.481 1.00 0.00 C ATOM 407 CD LYS A 25 18.076 3.050 5.959 1.00 0.00 C ATOM 408 CE LYS A 25 18.573 1.757 6.613 1.00 0.00 C ATOM 409 NZ LYS A 25 20.054 1.642 6.472 1.00 0.00 N ATOM 0 H LYS A 25 16.665 1.561 1.360 1.00 0.00 H new ATOM 0 HA LYS A 25 19.345 2.298 2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.713 2.498 3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.463 1.196 4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.551 2.886 4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.322 4.098 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.488 3.912 6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.991 3.114 6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.299 1.746 7.668 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.089 0.897 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.298 0.685 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.392 2.341 5.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.505 1.820 7.392 1.00 0.00 H new ATOM 423 N ALA A 26 19.447 -0.119 3.722 1.00 0.00 N ATOM 424 CA ALA A 26 19.929 -1.465 3.983 1.00 0.00 C ATOM 425 C ALA A 26 20.002 -1.697 5.488 1.00 0.00 C ATOM 426 O ALA A 26 20.314 -0.756 6.194 1.00 0.00 O ATOM 427 CB ALA A 26 21.320 -1.652 3.377 1.00 0.00 C ATOM 428 OXT ALA A 26 19.752 -2.805 5.915 1.00 0.00 O ATOM 0 H ALA A 26 19.554 0.526 4.505 1.00 0.00 H new ATOM 0 HA ALA A 26 19.242 -2.180 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 26 21.672 -2.664 3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 26 21.272 -1.492 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.010 -0.933 3.820 1.00 0.00 H new TER 434 ALA A 26