USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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+ -148:sc= 0.00283 (180deg=-0.41) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc= -0.47 (180deg=-0.798) USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.216) USER MOD Single : A 10 HIS : no HE2:sc= -8.72! C(o=-8.7!,f=-9.2!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.528 F(o=-1.3,f=-0.53) USER MOD Single : A 14 HIS : no HD1:sc= -0.285 K(o=-0.28,f=-1.2) USER MOD Single : A 18 HIS : no HD1:sc= -9.26! C(o=-9.3!,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ -129:sc= -0.246 (180deg=-1.17!) USER MOD Single : A 25 LYS NZ :NH3+ 138:sc= 0.582 (180deg=-2.91!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 19.041 14.610 -8.576 1.00 0.00 N ATOM 2 CA LYS A 1 18.423 13.895 -9.726 1.00 0.00 C ATOM 3 C LYS A 1 16.982 13.559 -9.364 1.00 0.00 C ATOM 4 O LYS A 1 16.554 13.797 -8.237 1.00 0.00 O ATOM 5 CB LYS A 1 19.192 12.601 -10.017 1.00 0.00 C ATOM 6 CG LYS A 1 20.684 12.908 -10.169 1.00 0.00 C ATOM 7 CD LYS A 1 21.414 11.658 -10.681 1.00 0.00 C ATOM 8 CE LYS A 1 22.131 10.952 -9.523 1.00 0.00 C ATOM 9 NZ LYS A 1 21.176 10.736 -8.402 1.00 0.00 N ATOM 0 H1 LYS A 1 19.743 15.292 -8.928 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.304 15.116 -8.045 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.508 13.923 -7.951 1.00 0.00 H new ATOM 0 HA LYS A 1 18.455 14.527 -10.613 1.00 0.00 H new ATOM 0 HB2 LYS A 1 19.039 11.886 -9.208 1.00 0.00 H new ATOM 0 HB3 LYS A 1 18.812 12.138 -10.928 1.00 0.00 H new ATOM 0 HG2 LYS A 1 20.827 13.736 -10.864 1.00 0.00 H new ATOM 0 HG3 LYS A 1 21.102 13.220 -9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 1 20.702 10.977 -11.147 1.00 0.00 H new ATOM 0 HD3 LYS A 1 22.136 11.938 -11.449 1.00 0.00 H new ATOM 0 HE2 LYS A 1 22.534 9.997 -9.860 1.00 0.00 H new ATOM 0 HE3 LYS A 1 22.975 11.553 -9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 21.610 10.113 -7.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 20.942 11.650 -7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 20.308 10.294 -8.766 1.00 0.00 H new ATOM 25 N LYS A 2 16.242 12.995 -10.314 1.00 0.00 N ATOM 26 CA LYS A 2 14.857 12.620 -10.059 1.00 0.00 C ATOM 27 C LYS A 2 14.766 11.119 -9.821 1.00 0.00 C ATOM 28 O LYS A 2 15.472 10.336 -10.459 1.00 0.00 O ATOM 29 CB LYS A 2 13.975 13.025 -11.247 1.00 0.00 C ATOM 30 CG LYS A 2 13.780 14.549 -11.256 1.00 0.00 C ATOM 31 CD LYS A 2 12.992 14.974 -10.012 1.00 0.00 C ATOM 32 CE LYS A 2 12.388 16.362 -10.232 1.00 0.00 C ATOM 33 NZ LYS A 2 13.476 17.335 -10.534 1.00 0.00 N ATOM 0 H LYS A 2 16.574 12.790 -11.256 1.00 0.00 H new ATOM 0 HA LYS A 2 14.503 13.141 -9.169 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.436 12.703 -12.181 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.008 12.526 -11.180 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.748 15.049 -11.274 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.247 14.852 -12.157 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.202 14.252 -9.806 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.648 14.986 -9.141 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.673 16.333 -11.054 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.840 16.677 -9.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.127 18.303 -10.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.285 17.157 -9.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.776 17.224 -11.524 1.00 0.00 H new ATOM 47 N ALA A 3 13.910 10.726 -8.889 1.00 0.00 N ATOM 48 CA ALA A 3 13.743 9.315 -8.557 1.00 0.00 C ATOM 49 C ALA A 3 13.085 8.556 -9.710 1.00 0.00 C ATOM 50 O ALA A 3 12.183 7.751 -9.496 1.00 0.00 O ATOM 51 CB ALA A 3 12.891 9.178 -7.289 1.00 0.00 C ATOM 0 H ALA A 3 13.321 11.361 -8.350 1.00 0.00 H new ATOM 0 HA ALA A 3 14.729 8.884 -8.382 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.769 8.123 -7.045 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.385 9.687 -6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 3 11.912 9.627 -7.458 1.00 0.00 H new ATOM 57 N LEU A 4 13.544 8.807 -10.930 1.00 0.00 N ATOM 58 CA LEU A 4 12.985 8.127 -12.094 1.00 0.00 C ATOM 59 C LEU A 4 13.237 6.636 -11.990 1.00 0.00 C ATOM 60 O LEU A 4 12.307 5.833 -11.901 1.00 0.00 O ATOM 61 CB LEU A 4 13.625 8.656 -13.381 1.00 0.00 C ATOM 62 CG LEU A 4 13.635 10.187 -13.372 1.00 0.00 C ATOM 63 CD1 LEU A 4 13.927 10.692 -14.783 1.00 0.00 C ATOM 64 CD2 LEU A 4 12.267 10.700 -12.930 1.00 0.00 C ATOM 0 H LEU A 4 14.292 9.468 -11.139 1.00 0.00 H new ATOM 0 HA LEU A 4 11.912 8.318 -12.123 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.643 8.278 -13.472 1.00 0.00 H new ATOM 0 HB3 LEU A 4 13.072 8.293 -14.247 1.00 0.00 H new ATOM 0 HG LEU A 4 14.400 10.545 -12.683 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.936 11.782 -14.785 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.899 10.321 -15.108 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.155 10.334 -15.464 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.272 11.790 -12.923 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.504 10.345 -13.623 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.047 10.332 -11.928 1.00 0.00 H new ATOM 76 N LEU A 5 14.509 6.286 -11.989 1.00 0.00 N ATOM 77 CA LEU A 5 14.912 4.888 -11.880 1.00 0.00 C ATOM 78 C LEU A 5 14.108 4.213 -10.781 1.00 0.00 C ATOM 79 O LEU A 5 13.544 3.131 -10.965 1.00 0.00 O ATOM 80 CB LEU A 5 16.412 4.780 -11.563 1.00 0.00 C ATOM 81 CG LEU A 5 16.872 5.973 -10.707 1.00 0.00 C ATOM 82 CD1 LEU A 5 17.702 5.471 -9.522 1.00 0.00 C ATOM 83 CD2 LEU A 5 17.724 6.916 -11.564 1.00 0.00 C ATOM 0 H LEU A 5 15.284 6.946 -12.062 1.00 0.00 H new ATOM 0 HA LEU A 5 14.722 4.393 -12.833 1.00 0.00 H new ATOM 0 HB2 LEU A 5 16.611 3.848 -11.034 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.984 4.749 -12.490 1.00 0.00 H new ATOM 0 HG LEU A 5 15.998 6.507 -10.333 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.025 6.319 -8.919 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.096 4.801 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.576 4.934 -9.891 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.051 7.762 -10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.596 6.379 -11.939 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.132 7.278 -12.405 1.00 0.00 H new ATOM 95 N ALA A 6 14.051 4.886 -9.644 1.00 0.00 N ATOM 96 CA ALA A 6 13.305 4.384 -8.496 1.00 0.00 C ATOM 97 C ALA A 6 11.816 4.357 -8.814 1.00 0.00 C ATOM 98 O ALA A 6 11.128 3.378 -8.525 1.00 0.00 O ATOM 99 CB ALA A 6 13.564 5.261 -7.268 1.00 0.00 C ATOM 0 H ALA A 6 14.512 5.783 -9.488 1.00 0.00 H new ATOM 0 HA ALA A 6 13.640 3.370 -8.277 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.000 4.874 -6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.628 5.251 -7.032 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.248 6.283 -7.478 1.00 0.00 H new ATOM 105 N LEU A 7 11.338 5.435 -9.423 1.00 0.00 N ATOM 106 CA LEU A 7 9.932 5.537 -9.801 1.00 0.00 C ATOM 107 C LEU A 7 9.545 4.319 -10.621 1.00 0.00 C ATOM 108 O LEU A 7 8.547 3.655 -10.357 1.00 0.00 O ATOM 109 CB LEU A 7 9.695 6.814 -10.622 1.00 0.00 C ATOM 110 CG LEU A 7 8.305 6.772 -11.271 1.00 0.00 C ATOM 111 CD1 LEU A 7 7.230 6.794 -10.185 1.00 0.00 C ATOM 112 CD2 LEU A 7 8.132 7.987 -12.184 1.00 0.00 C ATOM 0 H LEU A 7 11.901 6.250 -9.666 1.00 0.00 H new ATOM 0 HA LEU A 7 9.320 5.582 -8.900 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.779 7.690 -9.979 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.462 6.909 -11.391 1.00 0.00 H new ATOM 0 HG LEU A 7 8.207 5.858 -11.857 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.244 6.764 -10.648 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.352 5.928 -9.535 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.327 7.706 -9.596 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.145 7.958 -12.645 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.231 8.900 -11.597 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.896 7.970 -12.961 1.00 0.00 H new ATOM 124 N ALA A 8 10.365 4.043 -11.615 1.00 0.00 N ATOM 125 CA ALA A 8 10.148 2.903 -12.496 1.00 0.00 C ATOM 126 C ALA A 8 10.294 1.602 -11.723 1.00 0.00 C ATOM 127 O ALA A 8 9.403 0.748 -11.727 1.00 0.00 O ATOM 128 CB ALA A 8 11.178 2.927 -13.624 1.00 0.00 C ATOM 0 H ALA A 8 11.194 4.594 -11.837 1.00 0.00 H new ATOM 0 HA ALA A 8 9.140 2.966 -12.907 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.016 2.074 -14.283 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.073 3.851 -14.193 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.181 2.873 -13.202 1.00 0.00 H new ATOM 134 N LEU A 9 11.438 1.464 -11.084 1.00 0.00 N ATOM 135 CA LEU A 9 11.757 0.270 -10.306 1.00 0.00 C ATOM 136 C LEU A 9 10.534 -0.300 -9.601 1.00 0.00 C ATOM 137 O LEU A 9 9.979 -1.319 -10.023 1.00 0.00 O ATOM 138 CB LEU A 9 12.832 0.601 -9.266 1.00 0.00 C ATOM 139 CG LEU A 9 14.195 0.094 -9.756 1.00 0.00 C ATOM 140 CD1 LEU A 9 15.307 1.029 -9.265 1.00 0.00 C ATOM 141 CD2 LEU A 9 14.441 -1.320 -9.209 1.00 0.00 C ATOM 0 H LEU A 9 12.174 2.170 -11.085 1.00 0.00 H new ATOM 0 HA LEU A 9 12.123 -0.484 -11.003 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.872 1.677 -9.099 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.583 0.139 -8.311 1.00 0.00 H new ATOM 0 HG LEU A 9 14.198 0.073 -10.846 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.272 0.663 -9.616 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.136 2.033 -9.654 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.305 1.057 -8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.409 -1.681 -9.556 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.433 -1.295 -8.119 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.656 -1.989 -9.563 1.00 0.00 H new ATOM 153 N HIS A 10 10.128 0.338 -8.513 1.00 0.00 N ATOM 154 CA HIS A 10 8.977 -0.147 -7.744 1.00 0.00 C ATOM 155 C HIS A 10 7.942 0.945 -7.508 1.00 0.00 C ATOM 156 O HIS A 10 6.791 0.810 -7.918 1.00 0.00 O ATOM 157 CB HIS A 10 9.411 -0.707 -6.380 1.00 0.00 C ATOM 158 CG HIS A 10 10.904 -0.671 -6.238 1.00 0.00 C ATOM 159 ND1 HIS A 10 11.707 -1.708 -6.674 1.00 0.00 N ATOM 160 CD2 HIS A 10 11.747 0.252 -5.672 1.00 0.00 C ATOM 161 CE1 HIS A 10 12.977 -1.396 -6.361 1.00 0.00 C ATOM 162 NE2 HIS A 10 13.059 -0.209 -5.749 1.00 0.00 N ATOM 0 H HIS A 10 10.567 1.181 -8.142 1.00 0.00 H new ATOM 0 HA HIS A 10 8.528 -0.939 -8.344 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.951 -0.126 -5.581 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.056 -1.732 -6.273 1.00 0.00 H new ATOM 0 HD1 HIS A 10 11.393 -2.556 -7.147 1.00 0.00 H new ATOM 0 HD2 HIS A 10 11.441 1.191 -5.235 1.00 0.00 H new ATOM 0 HE1 HIS A 10 13.827 -2.026 -6.577 1.00 0.00 H new ATOM 171 N HIS A 11 8.367 1.989 -6.808 1.00 0.00 N ATOM 172 CA HIS A 11 7.500 3.122 -6.453 1.00 0.00 C ATOM 173 C HIS A 11 6.111 3.017 -7.082 1.00 0.00 C ATOM 174 O HIS A 11 5.937 3.228 -8.281 1.00 0.00 O ATOM 175 CB HIS A 11 8.158 4.429 -6.879 1.00 0.00 C ATOM 176 CG HIS A 11 9.151 4.856 -5.834 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.424 5.355 -5.935 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 8.876 4.792 -4.473 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 10.938 5.596 -4.665 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 9.966 5.239 -3.820 1.00 0.00 N flip ATOM 0 H HIS A 11 9.324 2.081 -6.466 1.00 0.00 H new ATOM 0 HA HIS A 11 7.369 3.101 -5.371 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.658 4.301 -7.839 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.401 5.202 -7.014 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.957 4.447 -4.022 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.913 5.988 -4.415 1.00 0.00 H new ATOM 0 HE2 HIS A 11 10.041 5.298 -2.804 1.00 0.00 H new ATOM 189 N LEU A 12 5.132 2.705 -6.247 1.00 0.00 N ATOM 190 CA LEU A 12 3.750 2.581 -6.686 1.00 0.00 C ATOM 191 C LEU A 12 2.837 2.781 -5.489 1.00 0.00 C ATOM 192 O LEU A 12 2.038 3.722 -5.446 1.00 0.00 O ATOM 193 CB LEU A 12 3.508 1.200 -7.305 1.00 0.00 C ATOM 194 CG LEU A 12 3.031 1.355 -8.755 1.00 0.00 C ATOM 195 CD1 LEU A 12 3.658 0.258 -9.619 1.00 0.00 C ATOM 196 CD2 LEU A 12 1.510 1.227 -8.805 1.00 0.00 C ATOM 0 H LEU A 12 5.271 2.531 -5.252 1.00 0.00 H new ATOM 0 HA LEU A 12 3.540 3.336 -7.443 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.426 0.613 -7.276 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.763 0.657 -6.724 1.00 0.00 H new ATOM 0 HG LEU A 12 3.330 2.333 -9.132 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.319 0.368 -10.649 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.744 0.343 -9.583 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.358 -0.719 -9.241 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.169 1.337 -9.835 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.215 0.248 -8.428 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.059 2.005 -8.189 1.00 0.00 H new ATOM 208 N ALA A 13 2.982 1.902 -4.515 1.00 0.00 N ATOM 209 CA ALA A 13 2.193 1.974 -3.289 1.00 0.00 C ATOM 210 C ALA A 13 2.903 1.226 -2.161 1.00 0.00 C ATOM 211 O ALA A 13 4.124 1.058 -2.191 1.00 0.00 O ATOM 212 CB ALA A 13 0.803 1.377 -3.523 1.00 0.00 C ATOM 0 H ALA A 13 3.641 1.124 -4.545 1.00 0.00 H new ATOM 0 HA ALA A 13 2.084 3.020 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.222 1.435 -2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.295 1.936 -4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.901 0.334 -3.825 1.00 0.00 H new ATOM 218 N HIS A 14 2.139 0.773 -1.173 1.00 0.00 N ATOM 219 CA HIS A 14 2.717 0.047 -0.049 1.00 0.00 C ATOM 220 C HIS A 14 3.580 -1.102 -0.542 1.00 0.00 C ATOM 221 O HIS A 14 4.547 -1.494 0.113 1.00 0.00 O ATOM 222 CB HIS A 14 1.612 -0.511 0.850 1.00 0.00 C ATOM 223 CG HIS A 14 1.385 0.415 2.010 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.984 0.217 3.246 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.627 1.554 2.140 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.580 1.214 4.056 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.754 2.057 3.430 1.00 0.00 N ATOM 0 H HIS A 14 1.127 0.894 -1.127 1.00 0.00 H new ATOM 0 HA HIS A 14 3.333 0.744 0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.690 -0.627 0.280 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.890 -1.501 1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.024 1.992 1.358 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.886 1.319 5.086 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.311 2.891 3.816 1.00 0.00 H new ATOM 236 N LEU A 15 3.218 -1.631 -1.698 1.00 0.00 N ATOM 237 CA LEU A 15 3.943 -2.739 -2.294 1.00 0.00 C ATOM 238 C LEU A 15 5.257 -2.254 -2.868 1.00 0.00 C ATOM 239 O LEU A 15 6.084 -3.050 -3.311 1.00 0.00 O ATOM 240 CB LEU A 15 3.106 -3.344 -3.419 1.00 0.00 C ATOM 241 CG LEU A 15 2.009 -4.241 -2.834 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.139 -4.781 -3.965 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.646 -5.413 -2.081 1.00 0.00 C ATOM 0 H LEU A 15 2.420 -1.308 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 15 4.138 -3.487 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.658 -2.550 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.744 -3.924 -4.086 1.00 0.00 H new ATOM 0 HG LEU A 15 1.397 -3.659 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.358 -5.419 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.681 -3.949 -4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.755 -5.361 -4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.863 -6.048 -1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.260 -5.996 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.269 -5.030 -1.272 1.00 0.00 H new ATOM 255 N ALA A 16 5.431 -0.946 -2.877 1.00 0.00 N ATOM 256 CA ALA A 16 6.641 -0.356 -3.422 1.00 0.00 C ATOM 257 C ALA A 16 7.489 0.301 -2.338 1.00 0.00 C ATOM 258 O ALA A 16 8.707 0.145 -2.311 1.00 0.00 O ATOM 259 CB ALA A 16 6.279 0.692 -4.469 1.00 0.00 C ATOM 0 H ALA A 16 4.754 -0.274 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 16 7.222 -1.160 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.190 1.131 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.714 0.222 -5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.674 1.473 -4.008 1.00 0.00 H new ATOM 265 N LEU A 17 6.834 1.052 -1.467 1.00 0.00 N ATOM 266 CA LEU A 17 7.528 1.766 -0.393 1.00 0.00 C ATOM 267 C LEU A 17 8.585 0.898 0.257 1.00 0.00 C ATOM 268 O LEU A 17 9.729 1.315 0.456 1.00 0.00 O ATOM 269 CB LEU A 17 6.517 2.259 0.653 1.00 0.00 C ATOM 270 CG LEU A 17 6.105 1.148 1.630 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.150 1.006 2.748 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.764 1.518 2.265 1.00 0.00 C ATOM 0 H LEU A 17 5.823 1.187 -1.478 1.00 0.00 H new ATOM 0 HA LEU A 17 8.033 2.627 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.950 3.089 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.631 2.643 0.147 1.00 0.00 H new ATOM 0 HG LEU A 17 6.028 0.208 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.845 0.215 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.117 0.756 2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.230 1.947 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.463 0.735 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.864 2.462 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.009 1.622 1.486 1.00 0.00 H new ATOM 284 N HIS A 18 8.190 -0.306 0.584 1.00 0.00 N ATOM 285 CA HIS A 18 9.092 -1.254 1.221 1.00 0.00 C ATOM 286 C HIS A 18 10.211 -1.618 0.273 1.00 0.00 C ATOM 287 O HIS A 18 11.388 -1.580 0.626 1.00 0.00 O ATOM 288 CB HIS A 18 8.315 -2.493 1.641 1.00 0.00 C ATOM 289 CG HIS A 18 7.923 -3.310 0.441 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.266 -4.646 0.314 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.205 -2.996 -0.685 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.762 -5.087 -0.853 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.105 -4.121 -1.504 1.00 0.00 N ATOM 0 H HIS A 18 7.248 -0.662 0.422 1.00 0.00 H new ATOM 0 HA HIS A 18 9.531 -0.799 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.922 -3.097 2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.423 -2.198 2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.782 -2.027 -0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.874 -6.097 -1.219 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.633 -4.192 -2.405 1.00 0.00 H new ATOM 302 N LEU A 19 9.822 -1.931 -0.944 1.00 0.00 N ATOM 303 CA LEU A 19 10.785 -2.261 -1.981 1.00 0.00 C ATOM 304 C LEU A 19 11.736 -1.102 -2.102 1.00 0.00 C ATOM 305 O LEU A 19 12.939 -1.258 -2.321 1.00 0.00 O ATOM 306 CB LEU A 19 10.072 -2.469 -3.317 1.00 0.00 C ATOM 307 CG LEU A 19 10.497 -3.800 -3.930 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.322 -4.916 -2.902 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.622 -4.083 -5.145 1.00 0.00 C ATOM 0 H LEU A 19 8.847 -1.965 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 19 11.314 -3.179 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.992 -2.455 -3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.311 -1.652 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 19 11.544 -3.752 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.626 -5.866 -3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.939 -4.706 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.276 -4.973 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.916 -5.032 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.578 -4.135 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.745 -3.284 -5.876 1.00 0.00 H new ATOM 321 N ALA A 20 11.164 0.069 -1.927 1.00 0.00 N ATOM 322 CA ALA A 20 11.941 1.300 -1.982 1.00 0.00 C ATOM 323 C ALA A 20 12.967 1.265 -0.867 1.00 0.00 C ATOM 324 O ALA A 20 14.164 1.465 -1.086 1.00 0.00 O ATOM 325 CB ALA A 20 11.035 2.526 -1.821 1.00 0.00 C ATOM 0 H ALA A 20 10.169 0.201 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 20 12.435 1.375 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.638 3.433 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.297 2.541 -2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.524 2.477 -0.859 1.00 0.00 H new ATOM 331 N LEU A 21 12.486 0.967 0.327 1.00 0.00 N ATOM 332 CA LEU A 21 13.359 0.857 1.483 1.00 0.00 C ATOM 333 C LEU A 21 14.375 -0.237 1.207 1.00 0.00 C ATOM 334 O LEU A 21 15.583 -0.040 1.353 1.00 0.00 O ATOM 335 CB LEU A 21 12.542 0.514 2.733 1.00 0.00 C ATOM 336 CG LEU A 21 13.341 0.866 3.997 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.374 1.232 5.125 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.189 -0.337 4.430 1.00 0.00 C ATOM 0 H LEU A 21 11.499 0.797 0.522 1.00 0.00 H new ATOM 0 HA LEU A 21 13.867 1.805 1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.600 1.063 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.293 -0.547 2.734 1.00 0.00 H new ATOM 0 HG LEU A 21 13.995 1.711 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.940 1.482 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.772 2.090 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.720 0.385 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.753 -0.081 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.537 -1.185 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.880 -0.602 3.630 1.00 0.00 H new ATOM 350 N ALA A 22 13.867 -1.382 0.777 1.00 0.00 N ATOM 351 CA ALA A 22 14.724 -2.511 0.448 1.00 0.00 C ATOM 352 C ALA A 22 15.809 -2.063 -0.514 1.00 0.00 C ATOM 353 O ALA A 22 16.968 -2.460 -0.389 1.00 0.00 O ATOM 354 CB ALA A 22 13.906 -3.639 -0.183 1.00 0.00 C ATOM 0 H ALA A 22 12.870 -1.554 0.648 1.00 0.00 H new ATOM 0 HA ALA A 22 15.181 -2.884 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.563 -4.475 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.140 -3.969 0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.431 -3.278 -1.095 1.00 0.00 H new ATOM 360 N LEU A 23 15.430 -1.218 -1.464 1.00 0.00 N ATOM 361 CA LEU A 23 16.386 -0.698 -2.435 1.00 0.00 C ATOM 362 C LEU A 23 17.594 -0.152 -1.694 1.00 0.00 C ATOM 363 O LEU A 23 18.738 -0.508 -1.982 1.00 0.00 O ATOM 364 CB LEU A 23 15.745 0.414 -3.276 1.00 0.00 C ATOM 365 CG LEU A 23 16.549 0.633 -4.564 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.277 -0.503 -5.556 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.147 1.971 -5.195 1.00 0.00 C ATOM 0 H LEU A 23 14.475 -0.880 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 23 16.693 -1.502 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.717 0.148 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.707 1.339 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 23 17.612 0.645 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.853 -0.337 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.570 -1.453 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.215 -0.528 -5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.718 2.128 -6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.082 1.958 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.355 2.780 -4.495 1.00 0.00 H new ATOM 379 N LYS A 24 17.317 0.694 -0.717 1.00 0.00 N ATOM 380 CA LYS A 24 18.374 1.277 0.103 1.00 0.00 C ATOM 381 C LYS A 24 18.884 0.215 1.055 1.00 0.00 C ATOM 382 O LYS A 24 20.068 0.164 1.384 1.00 0.00 O ATOM 383 CB LYS A 24 17.836 2.472 0.897 1.00 0.00 C ATOM 384 CG LYS A 24 18.258 3.779 0.218 1.00 0.00 C ATOM 385 CD LYS A 24 17.335 4.068 -0.974 1.00 0.00 C ATOM 386 CE LYS A 24 17.872 3.369 -2.231 1.00 0.00 C ATOM 387 NZ LYS A 24 19.227 3.894 -2.559 1.00 0.00 N ATOM 0 H LYS A 24 16.374 0.994 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 24 19.183 1.628 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.749 2.419 0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.216 2.443 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.213 4.601 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.292 3.706 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.325 3.719 -0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.271 5.143 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.919 2.292 -2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.195 3.536 -3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.256 4.180 -3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.436 4.716 -1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.937 3.153 -2.391 1.00 0.00 H new ATOM 401 N LYS A 25 17.959 -0.638 1.467 1.00 0.00 N ATOM 402 CA LYS A 25 18.255 -1.742 2.374 1.00 0.00 C ATOM 403 C LYS A 25 18.503 -1.254 3.797 1.00 0.00 C ATOM 404 O LYS A 25 18.755 -0.069 4.032 1.00 0.00 O ATOM 405 CB LYS A 25 19.482 -2.521 1.884 1.00 0.00 C ATOM 406 CG LYS A 25 19.329 -4.006 2.231 1.00 0.00 C ATOM 407 CD LYS A 25 20.645 -4.747 1.959 1.00 0.00 C ATOM 408 CE LYS A 25 21.504 -4.763 3.226 1.00 0.00 C ATOM 409 NZ LYS A 25 20.733 -5.346 4.357 1.00 0.00 N ATOM 0 H LYS A 25 16.981 -0.586 1.183 1.00 0.00 H new ATOM 0 HA LYS A 25 17.382 -2.395 2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.594 -2.400 0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.385 -2.122 2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.050 -4.116 3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.526 -4.445 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.438 -5.767 1.636 1.00 0.00 H new ATOM 0 HD3 LYS A 25 21.186 -4.260 1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 25 22.409 -5.345 3.054 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.819 -3.750 3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.347 -5.983 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.390 -4.582 4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.922 -5.881 3.985 1.00 0.00 H new ATOM 423 N ALA A 26 18.430 -2.188 4.734 1.00 0.00 N ATOM 424 CA ALA A 26 18.650 -1.888 6.141 1.00 0.00 C ATOM 425 C ALA A 26 19.440 -3.023 6.782 1.00 0.00 C ATOM 426 O ALA A 26 19.255 -3.268 7.960 1.00 0.00 O ATOM 427 CB ALA A 26 17.302 -1.711 6.853 1.00 0.00 C ATOM 428 OXT ALA A 26 20.214 -3.647 6.077 1.00 0.00 O ATOM 0 H ALA A 26 18.218 -3.167 4.543 1.00 0.00 H new ATOM 0 HA ALA A 26 19.217 -0.962 6.232 1.00 0.00 H new ATOM 0 HB1 ALA A 26 17.473 -1.487 7.906 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.752 -0.891 6.392 1.00 0.00 H new ATOM 0 HB3 ALA A 26 16.722 -2.630 6.768 1.00 0.00 H new TER 434 ALA A 26