USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.311 K(o=0.31,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ -112:sc= 0.00228 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0.235 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=0.000957 X(o=0.00096,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.615 9.970 -2.273 1.00 0.00 N ATOM 2 CA HIS A 1 -3.724 8.577 -2.764 1.00 0.00 C ATOM 3 C HIS A 1 -5.055 7.874 -2.389 1.00 0.00 C ATOM 4 O HIS A 1 -5.656 8.179 -1.353 1.00 0.00 O ATOM 5 CB HIS A 1 -2.453 7.737 -2.465 1.00 0.00 C ATOM 6 CG HIS A 1 -1.961 7.518 -1.031 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.495 6.590 -0.150 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.729 7.994 -0.535 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.521 6.581 0.812 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.436 7.406 0.684 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.632 10.625 -3.081 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.414 10.179 -1.641 1.00 0.00 H new ATOM 0 H3 HIS A 1 -2.722 10.086 -1.753 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.773 8.653 -3.850 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.615 6.750 -2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.632 8.196 -3.016 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.367 6.063 -0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.102 8.716 -1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.608 5.927 1.667 1.00 0.00 H new HETATM 21 N HYP A 2 -5.509 6.878 -3.208 1.00 0.00 N HETATM 22 CA HYP A 2 -6.530 5.858 -2.826 1.00 0.00 C HETATM 23 C HYP A 2 -6.229 5.068 -1.504 1.00 0.00 C HETATM 24 O HYP A 2 -5.243 5.393 -0.831 1.00 0.00 O HETATM 25 CB HYP A 2 -6.476 4.946 -4.083 1.00 0.00 C HETATM 26 CG HYP A 2 -5.884 5.765 -5.215 1.00 0.00 C HETATM 27 CD HYP A 2 -4.812 6.439 -4.431 1.00 0.00 C HETATM 28 OD1 HYP A 2 -6.819 6.662 -5.811 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.385 7.282 -4.975 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -3.992 5.758 -4.204 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.550 5.209 -6.091 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.380 7.162 -6.531 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -5.867 4.063 -3.890 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.474 4.595 -4.345 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.501 6.292 -2.589 1.00 0.00 H new HETATM 36 N HYP A 3 -6.948 3.980 -1.105 1.00 0.00 N HETATM 37 CA HYP A 3 -6.448 3.051 -0.064 1.00 0.00 C HETATM 38 C HYP A 3 -5.130 2.371 -0.473 1.00 0.00 C HETATM 39 O HYP A 3 -5.094 1.724 -1.531 1.00 0.00 O HETATM 40 CB HYP A 3 -7.557 2.007 0.081 1.00 0.00 C HETATM 41 CG HYP A 3 -8.801 2.660 -0.537 1.00 0.00 C HETATM 42 CD HYP A 3 -8.264 3.588 -1.649 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.494 3.420 0.451 1.00 0.00 O HETATM 0 HD23 HYP A 3 -8.912 4.449 -1.812 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.174 3.072 -2.605 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.501 1.922 -0.928 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.285 3.835 0.049 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.299 1.083 -0.436 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.724 1.751 1.127 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.230 3.580 0.864 1.00 0.00 H new ATOM 51 N CYS A 4 -4.056 2.530 0.323 1.00 0.00 N ATOM 52 CA CYS A 4 -2.795 1.860 -0.043 1.00 0.00 C ATOM 53 C CYS A 4 -2.740 0.354 0.281 1.00 0.00 C ATOM 54 O CYS A 4 -2.035 -0.357 -0.445 1.00 0.00 O ATOM 55 CB CYS A 4 -1.566 2.523 0.538 1.00 0.00 C ATOM 56 SG CYS A 4 -0.269 1.810 -0.472 1.00 0.00 S ATOM 0 H CYS A 4 -4.031 3.085 1.178 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.786 1.968 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.605 3.609 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.436 2.293 1.596 1.00 0.00 H new ATOM 61 N CYS A 5 -3.448 -0.150 1.318 1.00 0.00 N ATOM 62 CA CYS A 5 -3.648 -1.584 1.450 1.00 0.00 C ATOM 63 C CYS A 5 -5.060 -1.839 0.909 1.00 0.00 C ATOM 64 O CYS A 5 -6.080 -1.664 1.588 1.00 0.00 O ATOM 65 CB CYS A 5 -3.506 -2.002 2.913 1.00 0.00 C ATOM 66 SG CYS A 5 -2.064 -1.275 3.712 1.00 0.00 S ATOM 0 H CYS A 5 -3.876 0.413 2.053 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.910 -2.168 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.403 -1.709 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.438 -3.088 2.970 1.00 0.00 H new ATOM 71 N LEU A 6 -5.067 -2.195 -0.373 1.00 0.00 N ATOM 72 CA LEU A 6 -6.265 -2.581 -1.079 1.00 0.00 C ATOM 73 C LEU A 6 -6.118 -4.089 -1.231 1.00 0.00 C ATOM 74 O LEU A 6 -5.096 -4.638 -1.670 1.00 0.00 O ATOM 75 CB LEU A 6 -6.280 -1.967 -2.474 1.00 0.00 C ATOM 76 CG LEU A 6 -7.621 -2.006 -3.195 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.804 -1.309 -2.490 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.492 -1.532 -4.633 1.00 0.00 C ATOM 0 H LEU A 6 -4.226 -2.221 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.170 -2.265 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.959 -0.928 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.543 -2.485 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.887 -3.063 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.701 -1.406 -3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.975 -1.775 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.573 -0.253 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.467 -1.573 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.122 -0.507 -4.646 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.794 -2.176 -5.167 1.00 0.00 H new ATOM 90 N TYR A 7 -7.219 -4.720 -0.869 1.00 0.00 N ATOM 91 CA TYR A 7 -7.324 -6.185 -0.725 1.00 0.00 C ATOM 92 C TYR A 7 -6.429 -6.815 0.423 1.00 0.00 C ATOM 93 O TYR A 7 -6.041 -7.987 0.392 1.00 0.00 O ATOM 94 CB TYR A 7 -7.048 -6.835 -2.100 1.00 0.00 C ATOM 95 CG TYR A 7 -7.564 -6.254 -3.447 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.894 -5.871 -3.637 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.617 -5.944 -4.439 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.270 -5.185 -4.791 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.995 -5.264 -5.590 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.323 -4.888 -5.769 1.00 0.00 C ATOM 101 OH TYR A 7 -8.687 -4.179 -6.884 1.00 0.00 O ATOM 0 H TYR A 7 -8.090 -4.232 -0.660 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.340 -6.403 -0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.964 -6.907 -2.193 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.431 -7.854 -2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.634 -6.107 -2.887 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.586 -6.237 -4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.298 -4.883 -4.927 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.259 -5.028 -6.345 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.906 -4.058 -7.464 1.00 0.00 H new ATOM 111 N GLY A 8 -6.094 -5.965 1.400 1.00 0.00 N ATOM 112 CA GLY A 8 -4.953 -6.104 2.310 1.00 0.00 C ATOM 113 C GLY A 8 -3.533 -5.690 1.899 1.00 0.00 C ATOM 114 O GLY A 8 -2.683 -5.588 2.787 1.00 0.00 O ATOM 0 H GLY A 8 -6.637 -5.122 1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.197 -5.540 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.904 -7.155 2.596 1.00 0.00 H new ATOM 118 N LYS A 9 -3.236 -5.561 0.599 1.00 0.00 N ATOM 119 CA LYS A 9 -1.883 -5.768 0.065 1.00 0.00 C ATOM 120 C LYS A 9 -1.368 -4.472 -0.588 1.00 0.00 C ATOM 121 O LYS A 9 -2.070 -3.560 -1.038 1.00 0.00 O ATOM 122 CB LYS A 9 -1.926 -6.944 -0.966 1.00 0.00 C ATOM 123 CG LYS A 9 -2.360 -8.334 -0.438 1.00 0.00 C ATOM 124 CD LYS A 9 -2.573 -9.365 -1.563 1.00 0.00 C ATOM 125 CE LYS A 9 -3.055 -10.735 -1.003 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.260 -11.699 -2.098 1.00 0.00 N ATOM 0 H LYS A 9 -3.925 -5.311 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.196 -6.026 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.604 -6.662 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.933 -7.044 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.603 -8.708 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.284 -8.228 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.307 -8.983 -2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.641 -9.503 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.319 -11.126 -0.300 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.985 -10.601 -0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.581 -12.607 -1.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.979 -11.332 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.365 -11.840 -2.609 1.00 0.00 H new ATOM 140 N CYS A 10 -0.046 -4.476 -0.568 1.00 0.00 N ATOM 141 CA CYS A 10 0.794 -3.273 -0.634 1.00 0.00 C ATOM 142 C CYS A 10 1.062 -2.841 -2.080 1.00 0.00 C ATOM 143 O CYS A 10 1.900 -3.408 -2.790 1.00 0.00 O ATOM 144 CB CYS A 10 2.026 -3.628 0.181 1.00 0.00 C ATOM 145 SG CYS A 10 3.436 -2.523 -0.125 1.00 0.00 S ATOM 0 H CYS A 10 0.497 -5.337 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 10 0.318 -2.386 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.773 -3.597 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.321 -4.652 -0.047 1.00 0.00 H new ATOM 150 N ARG A 11 0.298 -1.822 -2.483 1.00 0.00 N ATOM 151 CA ARG A 11 0.327 -1.259 -3.827 1.00 0.00 C ATOM 152 C ARG A 11 1.101 0.086 -3.812 1.00 0.00 C ATOM 153 O ARG A 11 1.037 0.889 -2.875 1.00 0.00 O ATOM 154 CB ARG A 11 -1.088 -1.142 -4.406 1.00 0.00 C ATOM 155 CG ARG A 11 -2.331 -0.866 -3.530 1.00 0.00 C ATOM 156 CD ARG A 11 -3.564 -0.663 -4.382 1.00 0.00 C ATOM 157 NE ARG A 11 -3.893 -1.847 -5.212 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.373 -1.813 -6.469 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.843 -0.719 -7.059 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.385 -2.939 -7.157 1.00 0.00 N ATOM 0 H ARG A 11 -0.371 -1.359 -1.868 1.00 0.00 H new ATOM 0 HA ARG A 11 0.863 -1.931 -4.496 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.053 -0.349 -5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.284 -2.073 -4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.491 -1.700 -2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.159 0.019 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.411 -0.431 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.413 0.199 -5.032 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.743 -2.766 -4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.855 0.167 -6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.192 -0.766 -8.016 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.037 -3.799 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.742 -2.949 -8.112 1.00 0.00 H new ATOM 174 N ARG A 12 1.833 0.291 -4.912 1.00 0.00 N ATOM 175 CA ARG A 12 2.852 1.350 -5.060 1.00 0.00 C ATOM 176 C ARG A 12 2.295 2.703 -5.611 1.00 0.00 C ATOM 177 O ARG A 12 2.736 3.253 -6.623 1.00 0.00 O ATOM 178 CB ARG A 12 4.136 0.821 -5.798 1.00 0.00 C ATOM 179 CG ARG A 12 4.066 -0.050 -7.079 1.00 0.00 C ATOM 180 CD ARG A 12 3.816 0.767 -8.360 1.00 0.00 C ATOM 181 NE ARG A 12 3.515 -0.106 -9.520 1.00 0.00 N ATOM 182 CZ ARG A 12 3.131 0.342 -10.731 1.00 0.00 C ATOM 183 NH1 ARG A 12 2.968 1.630 -11.031 1.00 0.00 N ATOM 184 NH2 ARG A 12 2.901 -0.548 -11.678 1.00 0.00 N ATOM 0 H ARG A 12 1.735 -0.286 -5.748 1.00 0.00 H new ATOM 0 HA ARG A 12 3.173 1.613 -4.052 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.733 1.697 -6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.703 0.249 -5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.000 -0.602 -7.185 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.271 -0.787 -6.966 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.985 1.454 -8.197 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.694 1.375 -8.581 1.00 0.00 H new ATOM 0 HE ARG A 12 3.605 -1.114 -9.392 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.136 2.344 -10.322 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.675 1.902 -11.969 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.015 -1.542 -11.482 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.609 -0.241 -12.606 1.00 0.00 H new ATOM 198 N TYR A 13 1.375 3.283 -4.830 1.00 0.00 N ATOM 199 CA TYR A 13 0.934 4.684 -4.964 1.00 0.00 C ATOM 200 C TYR A 13 1.940 5.681 -4.296 1.00 0.00 C ATOM 201 O TYR A 13 2.776 5.242 -3.495 1.00 0.00 O ATOM 202 CB TYR A 13 -0.468 4.841 -4.338 1.00 0.00 C ATOM 203 CG TYR A 13 -1.661 4.098 -4.953 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.963 4.184 -6.316 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.504 3.370 -4.106 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.088 3.543 -6.825 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.640 2.756 -4.613 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.933 2.838 -5.972 1.00 0.00 C ATOM 209 OH TYR A 13 -5.086 2.280 -6.455 1.00 0.00 O ATOM 0 H TYR A 13 0.906 2.786 -4.073 1.00 0.00 H new ATOM 0 HA TYR A 13 0.896 4.927 -6.026 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.395 4.534 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.709 5.904 -4.341 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.321 4.750 -6.975 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.270 3.286 -3.055 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.306 3.592 -7.882 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.299 2.213 -3.952 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.558 1.823 -5.728 1.00 0.00 H new HETATM 219 N HYP A 14 1.921 7.020 -4.588 1.00 0.00 N HETATM 220 CA HYP A 14 3.088 7.886 -4.330 1.00 0.00 C HETATM 221 C HYP A 14 3.206 8.281 -2.832 1.00 0.00 C HETATM 222 O HYP A 14 2.448 9.108 -2.312 1.00 0.00 O HETATM 223 CB HYP A 14 2.917 9.098 -5.264 1.00 0.00 C HETATM 224 CG HYP A 14 1.457 9.074 -5.679 1.00 0.00 C HETATM 225 CD HYP A 14 1.029 7.628 -5.587 1.00 0.00 C HETATM 226 OD1 HYP A 14 1.233 9.628 -6.970 1.00 0.00 O HETATM 0 HD23 HYP A 14 1.121 7.129 -6.552 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.015 7.546 -5.284 1.00 0.00 H new HETATM 0 HG HYP A 14 0.860 9.706 -5.022 1.00 0.00 H new HETATM 0 HD1 HYP A 14 0.278 9.584 -7.184 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.166 10.028 -4.753 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.574 9.024 -6.130 1.00 0.00 H new HETATM 0 HA HYP A 14 4.025 7.370 -4.537 1.00 0.00 H new ATOM 234 N GLY A 15 4.171 7.637 -2.175 1.00 0.00 N ATOM 235 CA GLY A 15 4.406 7.795 -0.716 1.00 0.00 C ATOM 236 C GLY A 15 3.816 6.714 0.235 1.00 0.00 C ATOM 237 O GLY A 15 3.672 6.981 1.431 1.00 0.00 O ATOM 0 H GLY A 15 4.817 6.990 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.483 7.833 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.003 8.762 -0.415 1.00 0.00 H new ATOM 241 N CYS A 16 3.514 5.508 -0.276 1.00 0.00 N ATOM 242 CA CYS A 16 3.097 4.325 0.492 1.00 0.00 C ATOM 243 C CYS A 16 4.213 3.249 0.746 1.00 0.00 C ATOM 244 O CYS A 16 3.940 2.188 1.314 1.00 0.00 O ATOM 245 CB CYS A 16 1.971 3.737 -0.371 1.00 0.00 C ATOM 246 SG CYS A 16 1.444 2.197 0.334 1.00 0.00 S ATOM 0 H CYS A 16 3.556 5.325 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 16 2.811 4.614 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.134 4.433 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.321 3.583 -1.392 1.00 0.00 H new ATOM 251 N SER A 17 5.495 3.551 0.475 1.00 0.00 N ATOM 252 CA SER A 17 6.635 3.018 1.285 1.00 0.00 C ATOM 253 C SER A 17 6.531 3.148 2.850 1.00 0.00 C ATOM 254 O SER A 17 7.216 2.408 3.557 1.00 0.00 O ATOM 255 CB SER A 17 7.951 3.640 0.764 1.00 0.00 C ATOM 256 OG SER A 17 8.005 5.047 0.986 1.00 0.00 O ATOM 0 H SER A 17 5.780 4.158 -0.293 1.00 0.00 H new ATOM 0 HA SER A 17 6.605 1.939 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.797 3.163 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.049 3.438 -0.303 1.00 0.00 H new ATOM 0 HG SER A 17 8.853 5.400 0.644 1.00 0.00 H new ATOM 262 N SER A 18 5.668 4.053 3.361 1.00 0.00 N ATOM 263 CA SER A 18 5.185 4.080 4.756 1.00 0.00 C ATOM 264 C SER A 18 3.669 3.789 4.968 1.00 0.00 C ATOM 265 O SER A 18 3.112 4.170 6.004 1.00 0.00 O ATOM 266 CB SER A 18 5.634 5.435 5.335 1.00 0.00 C ATOM 267 OG SER A 18 4.847 6.523 4.855 1.00 0.00 O ATOM 0 H SER A 18 5.277 4.807 2.796 1.00 0.00 H new ATOM 0 HA SER A 18 5.626 3.241 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.573 5.399 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.680 5.607 5.079 1.00 0.00 H new ATOM 0 HG SER A 18 5.169 7.359 5.251 1.00 0.00 H new ATOM 273 N ALA A 19 3.039 2.980 4.091 1.00 0.00 N ATOM 274 CA ALA A 19 1.972 2.054 4.513 1.00 0.00 C ATOM 275 C ALA A 19 2.548 0.879 5.337 1.00 0.00 C ATOM 276 O ALA A 19 3.736 0.540 5.320 1.00 0.00 O ATOM 277 CB ALA A 19 1.143 1.556 3.320 1.00 0.00 C ATOM 0 H ALA A 19 3.250 2.950 3.094 1.00 0.00 H new ATOM 0 HA ALA A 19 1.293 2.610 5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.368 0.876 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.679 2.406 2.819 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.793 1.032 2.619 1.00 0.00 H new ATOM 283 N SER A 20 1.639 0.312 6.113 1.00 0.00 N ATOM 284 CA SER A 20 1.939 -0.762 7.058 1.00 0.00 C ATOM 285 C SER A 20 1.861 -2.228 6.546 1.00 0.00 C ATOM 286 O SER A 20 2.699 -3.049 6.923 1.00 0.00 O ATOM 287 CB SER A 20 1.006 -0.510 8.222 1.00 0.00 C ATOM 288 OG SER A 20 -0.385 -0.627 7.923 1.00 0.00 O ATOM 0 H SER A 20 0.656 0.586 6.107 1.00 0.00 H new ATOM 0 HA SER A 20 2.999 -0.712 7.309 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.250 -1.211 9.020 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.195 0.492 8.608 1.00 0.00 H new ATOM 0 HG SER A 20 -0.909 -0.450 8.732 1.00 0.00 H new ATOM 294 N CYS A 21 0.898 -2.551 5.663 1.00 0.00 N ATOM 295 CA CYS A 21 1.021 -3.734 4.738 1.00 0.00 C ATOM 296 C CYS A 21 2.314 -3.848 3.840 1.00 0.00 C ATOM 297 O CYS A 21 2.718 -4.942 3.439 1.00 0.00 O ATOM 298 CB CYS A 21 -0.236 -3.759 3.849 1.00 0.00 C ATOM 299 SG CYS A 21 -0.459 -2.202 2.960 1.00 0.00 S ATOM 0 H CYS A 21 0.029 -2.027 5.557 1.00 0.00 H new ATOM 0 HA CYS A 21 1.119 -4.597 5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.159 -4.578 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.113 -3.955 4.465 1.00 0.00 H new ATOM 304 N CYS A 22 2.952 -2.699 3.591 1.00 0.00 N ATOM 305 CA CYS A 22 4.286 -2.521 2.983 1.00 0.00 C ATOM 306 C CYS A 22 5.531 -2.877 3.840 1.00 0.00 C ATOM 307 O CYS A 22 6.558 -3.304 3.307 1.00 0.00 O ATOM 308 CB CYS A 22 4.287 -1.041 2.528 1.00 0.00 C ATOM 309 SG CYS A 22 3.390 -0.846 0.967 1.00 0.00 S ATOM 0 H CYS A 22 2.524 -1.803 3.823 1.00 0.00 H new ATOM 0 HA CYS A 22 4.407 -3.248 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.827 -0.420 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.313 -0.693 2.409 1.00 0.00 H new ATOM 314 N GLN A 23 5.399 -2.747 5.156 1.00 0.00 N ATOM 315 CA GLN A 23 6.326 -3.257 6.172 1.00 0.00 C ATOM 316 C GLN A 23 6.491 -4.814 6.263 1.00 0.00 C ATOM 317 O GLN A 23 7.598 -5.275 6.555 1.00 0.00 O ATOM 318 CB GLN A 23 5.905 -2.549 7.476 1.00 0.00 C ATOM 319 CG GLN A 23 5.965 -0.989 7.557 1.00 0.00 C ATOM 320 CD GLN A 23 7.167 -0.290 6.875 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.315 -0.701 7.040 1.00 0.00 O ATOM 322 NE2 GLN A 23 6.945 0.722 6.038 1.00 0.00 N ATOM 0 H GLN A 23 4.604 -2.259 5.568 1.00 0.00 H new ATOM 0 HA GLN A 23 7.354 -3.018 5.901 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.880 -2.849 7.694 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.530 -2.942 8.278 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.050 -0.593 7.117 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.962 -0.705 8.609 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.996 1.068 5.896 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.724 1.151 5.539 1.00 0.00 H new ATOM 331 N ARG A 24 5.445 -5.606 5.941 1.00 0.00 N ATOM 332 CA ARG A 24 5.548 -7.070 5.652 1.00 0.00 C ATOM 333 C ARG A 24 6.646 -7.544 4.625 1.00 0.00 C ATOM 334 O ARG A 24 7.083 -8.692 4.719 1.00 0.00 O ATOM 335 CB ARG A 24 4.131 -7.628 5.218 1.00 0.00 C ATOM 336 CG ARG A 24 3.923 -9.159 5.338 1.00 0.00 C ATOM 337 CD ARG A 24 3.910 -9.744 6.769 1.00 0.00 C ATOM 338 NE ARG A 24 2.821 -9.222 7.638 1.00 0.00 N ATOM 339 CZ ARG A 24 1.568 -9.719 7.692 1.00 0.00 C ATOM 340 NH1 ARG A 24 1.141 -10.749 6.964 1.00 0.00 N ATOM 341 NH2 ARG A 24 0.710 -9.146 8.516 1.00 0.00 N ATOM 0 H ARG A 24 4.491 -5.252 5.871 1.00 0.00 H new ATOM 0 HA ARG A 24 5.893 -7.490 6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.370 -7.132 5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.954 -7.340 4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.979 -9.414 4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.712 -9.656 4.774 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.818 -10.828 6.704 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.869 -9.533 7.243 1.00 0.00 H new ATOM 0 HE ARG A 24 3.039 -8.427 8.239 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.777 -11.213 6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.178 -11.074 7.055 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.003 -8.353 9.087 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.246 -9.496 8.582 1.00 0.00 H new HETATM 355 N NH2 A 25 7.139 -6.797 3.633 1.00 0.00 N TER 358 NH2 A 25