USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 hydrogens (21 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 6 HYP H : A 6 HYP N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -156:sc= 0.00948 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.799 -7.565 -15.419 1.00 0.00 N ATOM 2 CA ARG A 1 -0.550 -7.506 -14.794 1.00 0.00 C ATOM 3 C ARG A 1 -0.365 -6.913 -13.390 1.00 0.00 C ATOM 4 O ARG A 1 0.065 -7.586 -12.473 1.00 0.00 O ATOM 5 CB ARG A 1 -1.158 -8.930 -14.706 1.00 0.00 C ATOM 6 CG ARG A 1 -2.591 -8.848 -14.125 1.00 0.00 C ATOM 7 CD ARG A 1 -3.291 -10.213 -14.258 1.00 0.00 C ATOM 8 NE ARG A 1 -3.795 -10.348 -15.658 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.460 -11.386 -16.377 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.153 -12.485 -16.258 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.444 -11.288 -17.188 1.00 0.00 N ATOM 0 H1 ARG A 1 0.702 -7.563 -16.454 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.356 -6.739 -15.122 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.283 -8.435 -15.118 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.231 -6.893 -15.385 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.181 -9.388 -15.695 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.535 -9.564 -14.075 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.551 -8.551 -13.077 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.163 -8.084 -14.651 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.596 -11.020 -14.025 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.115 -10.288 -13.549 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.401 -9.629 -16.053 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.941 -12.523 -15.612 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.906 -13.306 -16.811 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.926 -10.412 -17.253 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.167 -12.088 -17.758 1.00 0.00 H new ATOM 27 N ASP A 2 -0.701 -5.654 -13.282 1.00 0.00 N ATOM 28 CA ASP A 2 -0.578 -4.922 -11.985 1.00 0.00 C ATOM 29 C ASP A 2 -1.597 -3.778 -11.983 1.00 0.00 C ATOM 30 O ASP A 2 -1.375 -2.723 -12.546 1.00 0.00 O ATOM 31 CB ASP A 2 0.875 -4.379 -11.845 1.00 0.00 C ATOM 32 CG ASP A 2 1.416 -3.872 -13.202 1.00 0.00 C ATOM 33 OD1 ASP A 2 1.798 -4.728 -13.987 1.00 0.00 O ATOM 34 OD2 ASP A 2 1.410 -2.663 -13.372 1.00 0.00 O ATOM 0 H ASP A 2 -1.062 -5.091 -14.052 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.780 -5.581 -11.140 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.894 -3.568 -11.117 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.525 -5.166 -11.463 1.00 0.00 H new ATOM 39 N CYS A 3 -2.697 -4.049 -11.332 1.00 0.00 N ATOM 40 CA CYS A 3 -3.808 -3.056 -11.222 1.00 0.00 C ATOM 41 C CYS A 3 -4.589 -3.300 -9.932 1.00 0.00 C ATOM 42 O CYS A 3 -4.944 -2.377 -9.226 1.00 0.00 O ATOM 43 CB CYS A 3 -4.724 -3.217 -12.433 1.00 0.00 C ATOM 44 SG CYS A 3 -4.325 -2.218 -13.886 1.00 0.00 S ATOM 0 H CYS A 3 -2.876 -4.936 -10.861 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.407 -2.043 -11.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.718 -4.266 -12.728 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.742 -2.979 -12.125 1.00 0.00 H new ATOM 49 N CYS A 4 -4.826 -4.561 -9.683 1.00 0.00 N ATOM 50 CA CYS A 4 -5.572 -5.002 -8.475 1.00 0.00 C ATOM 51 C CYS A 4 -4.603 -5.609 -7.451 1.00 0.00 C ATOM 52 O CYS A 4 -4.988 -5.881 -6.329 1.00 0.00 O ATOM 53 CB CYS A 4 -6.599 -6.029 -8.921 1.00 0.00 C ATOM 54 SG CYS A 4 -7.584 -5.628 -10.386 1.00 0.00 S ATOM 0 H CYS A 4 -4.522 -5.324 -10.288 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.070 -4.158 -7.997 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.078 -6.968 -9.110 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.283 -6.205 -8.091 1.00 0.00 H new ATOM 59 N THR A 5 -3.376 -5.800 -7.873 1.00 0.00 N ATOM 60 CA THR A 5 -2.340 -6.385 -6.969 1.00 0.00 C ATOM 61 C THR A 5 -2.091 -5.406 -5.800 1.00 0.00 C ATOM 62 O THR A 5 -1.980 -4.223 -6.054 1.00 0.00 O ATOM 63 CB THR A 5 -1.047 -6.618 -7.798 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.092 -7.129 -6.876 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.417 -5.311 -8.331 1.00 0.00 C ATOM 0 H THR A 5 -3.047 -5.574 -8.812 1.00 0.00 H new ATOM 0 HA THR A 5 -2.667 -7.338 -6.553 1.00 0.00 H new ATOM 0 HB THR A 5 -1.296 -7.260 -8.643 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.753 -7.300 -7.342 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.482 -5.546 -8.901 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.132 -4.799 -8.976 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.157 -4.664 -7.493 1.00 0.00 H new HETATM 73 N HYP A 6 -2.012 -5.889 -4.576 1.00 0.00 N HETATM 74 CA HYP A 6 -1.817 -5.010 -3.391 1.00 0.00 C HETATM 75 C HYP A 6 -0.446 -4.290 -3.450 1.00 0.00 C HETATM 76 O HYP A 6 0.528 -4.917 -3.816 1.00 0.00 O HETATM 77 CB HYP A 6 -1.922 -5.914 -2.160 1.00 0.00 C HETATM 78 CG HYP A 6 -2.098 -7.367 -2.692 1.00 0.00 C HETATM 79 CD HYP A 6 -2.110 -7.334 -4.232 1.00 0.00 C HETATM 80 OD1 HYP A 6 -3.421 -7.734 -2.322 1.00 0.00 O HETATM 0 HD23 HYP A 6 -3.023 -7.776 -4.631 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -1.275 -7.898 -4.647 1.00 0.00 H new HETATM 0 HG HYP A 6 -1.316 -8.027 -2.315 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -3.605 -8.646 -2.629 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -1.028 -5.833 -1.542 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -2.768 -5.624 -1.537 1.00 0.00 H new HETATM 0 HA HYP A 6 -2.570 -4.223 -3.358 1.00 0.00 H new HETATM 88 N HYP A 7 -0.390 -3.019 -3.107 1.00 0.00 N HETATM 89 CA HYP A 7 -1.568 -2.113 -2.988 1.00 0.00 C HETATM 90 C HYP A 7 -2.180 -1.909 -4.384 1.00 0.00 C HETATM 91 O HYP A 7 -1.450 -1.670 -5.328 1.00 0.00 O HETATM 92 CB HYP A 7 -1.042 -0.803 -2.383 1.00 0.00 C HETATM 93 CG HYP A 7 0.495 -0.991 -2.201 1.00 0.00 C HETATM 94 CD HYP A 7 0.897 -2.349 -2.791 1.00 0.00 C HETATM 95 OD1 HYP A 7 0.690 -1.120 -0.799 1.00 0.00 O HETATM 0 HD23 HYP A 7 1.483 -2.932 -2.080 1.00 0.00 H new HETATM 0 HD22 HYP A 7 1.510 -2.227 -3.684 1.00 0.00 H new HETATM 0 HG HYP A 7 1.053 -0.177 -2.663 1.00 0.00 H new HETATM 0 HD1 HYP A 7 1.644 -1.244 -0.611 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -1.255 0.041 -3.039 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -1.524 -0.595 -1.428 1.00 0.00 H new HETATM 0 HA HYP A 7 -2.355 -2.518 -2.352 1.00 0.00 H new ATOM 103 N ARG A 8 -3.486 -2.012 -4.462 1.00 0.00 N ATOM 104 CA ARG A 8 -4.230 -1.841 -5.754 1.00 0.00 C ATOM 105 C ARG A 8 -3.660 -0.705 -6.622 1.00 0.00 C ATOM 106 O ARG A 8 -3.760 0.461 -6.291 1.00 0.00 O ATOM 107 CB ARG A 8 -5.714 -1.563 -5.414 1.00 0.00 C ATOM 108 CG ARG A 8 -6.522 -2.881 -5.350 1.00 0.00 C ATOM 109 CD ARG A 8 -7.708 -2.798 -6.312 1.00 0.00 C ATOM 110 NE ARG A 8 -8.213 -4.176 -6.547 1.00 0.00 N ATOM 111 CZ ARG A 8 -8.971 -4.771 -5.668 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.190 -4.344 -5.486 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.477 -5.777 -5.000 1.00 0.00 N ATOM 0 H ARG A 8 -4.085 -2.213 -3.661 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.125 -2.754 -6.341 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.781 -1.044 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.146 -0.903 -6.166 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.884 -3.725 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.876 -3.055 -4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.495 -2.171 -5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.403 -2.339 -7.253 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.963 -4.663 -7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.540 -3.554 -6.028 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.793 -4.800 -4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.519 -6.081 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.049 -6.259 -4.307 1.00 0.00 H new ATOM 127 N LYS A 9 -3.077 -1.119 -7.718 1.00 0.00 N ATOM 128 CA LYS A 9 -2.456 -0.182 -8.704 1.00 0.00 C ATOM 129 C LYS A 9 -3.518 0.336 -9.698 1.00 0.00 C ATOM 130 O LYS A 9 -3.309 0.348 -10.896 1.00 0.00 O ATOM 131 CB LYS A 9 -1.319 -0.970 -9.406 1.00 0.00 C ATOM 132 CG LYS A 9 -0.434 -0.033 -10.274 1.00 0.00 C ATOM 133 CD LYS A 9 0.956 0.124 -9.622 1.00 0.00 C ATOM 134 CE LYS A 9 1.805 1.087 -10.464 1.00 0.00 C ATOM 135 NZ LYS A 9 3.217 1.058 -9.993 1.00 0.00 N ATOM 0 H LYS A 9 -3.004 -2.102 -7.979 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.046 0.704 -8.220 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.701 -1.466 -8.657 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.749 -1.751 -10.033 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.330 -0.443 -11.279 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.911 0.942 -10.375 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.853 0.505 -8.606 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.449 -0.846 -9.550 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.757 0.804 -11.516 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.407 2.099 -10.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.788 1.712 -10.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.256 1.348 -8.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.595 0.094 -10.088 1.00 0.00 H new ATOM 149 N CYS A 10 -4.635 0.759 -9.154 1.00 0.00 N ATOM 150 CA CYS A 10 -5.763 1.288 -9.984 1.00 0.00 C ATOM 151 C CYS A 10 -5.524 2.750 -10.405 1.00 0.00 C ATOM 152 O CYS A 10 -6.289 3.643 -10.092 1.00 0.00 O ATOM 153 CB CYS A 10 -7.062 1.177 -9.169 1.00 0.00 C ATOM 154 SG CYS A 10 -7.692 -0.473 -8.782 1.00 0.00 S ATOM 0 H CYS A 10 -4.815 0.759 -8.150 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.835 0.698 -10.898 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.910 1.704 -8.227 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.842 1.712 -9.711 1.00 0.00 H new ATOM 159 N LYS A 11 -4.443 2.931 -11.113 1.00 0.00 N ATOM 160 CA LYS A 11 -4.029 4.274 -11.625 1.00 0.00 C ATOM 161 C LYS A 11 -3.759 4.124 -13.130 1.00 0.00 C ATOM 162 O LYS A 11 -3.852 5.072 -13.885 1.00 0.00 O ATOM 163 CB LYS A 11 -2.754 4.729 -10.885 1.00 0.00 C ATOM 164 CG LYS A 11 -3.018 4.766 -9.356 1.00 0.00 C ATOM 165 CD LYS A 11 -1.854 5.497 -8.645 1.00 0.00 C ATOM 166 CE LYS A 11 -2.263 5.855 -7.202 1.00 0.00 C ATOM 167 NZ LYS A 11 -1.236 6.749 -6.596 1.00 0.00 N ATOM 0 H LYS A 11 -3.805 2.177 -11.368 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.804 5.022 -11.457 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.932 4.048 -11.105 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.452 5.716 -11.235 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.960 5.276 -9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.114 3.752 -8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.967 4.863 -8.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.592 6.402 -9.193 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.235 6.349 -7.201 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.366 4.947 -6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.515 6.988 -5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.317 6.263 -6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.159 7.620 -7.158 1.00 0.00 H new ATOM 181 N ASP A 12 -3.430 2.913 -13.506 1.00 0.00 N ATOM 182 CA ASP A 12 -3.133 2.572 -14.926 1.00 0.00 C ATOM 183 C ASP A 12 -4.413 2.506 -15.771 1.00 0.00 C ATOM 184 O ASP A 12 -5.452 2.103 -15.288 1.00 0.00 O ATOM 185 CB ASP A 12 -2.433 1.208 -14.968 1.00 0.00 C ATOM 186 CG ASP A 12 -0.962 1.323 -14.545 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.747 1.489 -13.354 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.145 1.236 -15.447 1.00 0.00 O ATOM 0 H ASP A 12 -3.354 2.124 -12.864 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.494 3.351 -15.341 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.950 0.511 -14.308 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.493 0.797 -15.976 1.00 0.00 H new ATOM 193 N ARG A 13 -4.298 2.900 -17.015 1.00 0.00 N ATOM 194 CA ARG A 13 -5.480 2.875 -17.941 1.00 0.00 C ATOM 195 C ARG A 13 -5.932 1.412 -18.160 1.00 0.00 C ATOM 196 O ARG A 13 -7.009 1.147 -18.660 1.00 0.00 O ATOM 197 CB ARG A 13 -5.066 3.512 -19.281 1.00 0.00 C ATOM 198 CG ARG A 13 -5.135 5.046 -19.149 1.00 0.00 C ATOM 199 CD ARG A 13 -4.998 5.696 -20.540 1.00 0.00 C ATOM 200 NE ARG A 13 -5.452 7.116 -20.442 1.00 0.00 N ATOM 201 CZ ARG A 13 -6.696 7.423 -20.701 1.00 0.00 C ATOM 202 NH1 ARG A 13 -7.616 7.157 -19.815 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.978 7.989 -21.842 1.00 0.00 N ATOM 0 H ARG A 13 -3.433 3.240 -17.434 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.310 3.436 -17.512 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.056 3.202 -19.549 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.726 3.173 -20.079 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.080 5.339 -18.692 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.340 5.400 -18.492 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.963 5.651 -20.880 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.598 5.155 -21.272 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.792 7.845 -20.173 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.361 6.714 -18.932 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.590 7.392 -20.005 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.234 8.184 -22.512 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.942 8.237 -22.064 1.00 0.00 H new ATOM 217 N ARG A 14 -5.061 0.515 -17.765 1.00 0.00 N ATOM 218 CA ARG A 14 -5.302 -0.948 -17.882 1.00 0.00 C ATOM 219 C ARG A 14 -6.301 -1.418 -16.807 1.00 0.00 C ATOM 220 O ARG A 14 -6.938 -2.441 -16.967 1.00 0.00 O ATOM 221 CB ARG A 14 -3.954 -1.676 -17.711 1.00 0.00 C ATOM 222 CG ARG A 14 -2.933 -1.211 -18.793 1.00 0.00 C ATOM 223 CD ARG A 14 -1.839 -0.332 -18.147 1.00 0.00 C ATOM 224 NE ARG A 14 -0.631 -0.341 -19.024 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.046 0.780 -19.354 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.438 1.554 -18.422 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.038 1.094 -20.615 1.00 0.00 N ATOM 0 H ARG A 14 -4.160 0.753 -17.351 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.729 -1.175 -18.859 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.553 -1.479 -16.717 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.105 -2.753 -17.786 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.478 -2.078 -19.272 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.448 -0.650 -19.573 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.203 0.687 -18.017 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.588 -0.710 -17.156 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.260 -1.227 -19.368 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.359 1.283 -17.442 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.896 2.430 -18.673 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.349 0.470 -21.323 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.491 1.964 -20.895 1.00 0.00 H new ATOM 241 N CYS A 15 -6.403 -0.648 -15.750 1.00 0.00 N ATOM 242 CA CYS A 15 -7.326 -0.961 -14.613 1.00 0.00 C ATOM 243 C CYS A 15 -8.697 -0.304 -14.762 1.00 0.00 C ATOM 244 O CYS A 15 -9.671 -0.784 -14.214 1.00 0.00 O ATOM 245 CB CYS A 15 -6.684 -0.488 -13.320 1.00 0.00 C ATOM 246 SG CYS A 15 -4.882 -0.373 -13.287 1.00 0.00 S ATOM 0 H CYS A 15 -5.868 0.211 -15.625 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.486 -2.039 -14.607 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.090 0.495 -13.081 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.994 -1.163 -12.522 1.00 0.00 H new ATOM 251 N LYS A 16 -8.733 0.782 -15.491 1.00 0.00 N ATOM 252 CA LYS A 16 -10.025 1.507 -15.708 1.00 0.00 C ATOM 253 C LYS A 16 -11.179 0.559 -16.132 1.00 0.00 C ATOM 254 O LYS A 16 -12.287 0.754 -15.672 1.00 0.00 O ATOM 255 CB LYS A 16 -9.810 2.594 -16.796 1.00 0.00 C ATOM 256 CG LYS A 16 -9.313 3.906 -16.145 1.00 0.00 C ATOM 257 CD LYS A 16 -10.519 4.771 -15.698 1.00 0.00 C ATOM 258 CE LYS A 16 -10.021 6.147 -15.196 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.671 7.244 -15.968 1.00 0.00 N ATOM 0 H LYS A 16 -7.922 1.200 -15.947 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.320 1.958 -14.761 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.084 2.246 -17.531 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.743 2.774 -17.330 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.681 3.678 -15.286 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.699 4.463 -16.853 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.210 4.906 -16.530 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.069 4.262 -14.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.245 6.258 -14.135 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.938 6.210 -15.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.328 8.163 -15.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.437 7.145 -16.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.702 7.191 -15.846 1.00 0.00 H new HETATM 273 N HYP A 17 -10.923 -0.425 -16.974 1.00 0.00 N HETATM 274 CA HYP A 17 -11.955 -1.415 -17.373 1.00 0.00 C HETATM 275 C HYP A 17 -12.108 -2.511 -16.294 1.00 0.00 C HETATM 276 O HYP A 17 -13.196 -3.013 -16.085 1.00 0.00 O HETATM 277 CB HYP A 17 -11.478 -1.968 -18.729 1.00 0.00 C HETATM 278 CG HYP A 17 -10.005 -1.500 -18.894 1.00 0.00 C HETATM 279 CD HYP A 17 -9.623 -0.695 -17.643 1.00 0.00 C HETATM 280 OD1 HYP A 17 -9.992 -0.529 -19.931 1.00 0.00 O HETATM 0 HD23 HYP A 17 -9.110 0.230 -17.906 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -8.951 -1.259 -16.996 1.00 0.00 H new HETATM 0 HG HYP A 17 -9.354 -2.356 -19.074 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -9.077 -0.206 -20.065 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -11.546 -3.056 -18.751 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -12.099 -1.593 -19.543 1.00 0.00 H new HETATM 0 HA HYP A 17 -12.948 -0.975 -17.468 1.00 0.00 H new ATOM 288 N MET A 18 -11.013 -2.843 -15.647 1.00 0.00 N ATOM 289 CA MET A 18 -11.018 -3.896 -14.577 1.00 0.00 C ATOM 290 C MET A 18 -12.067 -3.664 -13.483 1.00 0.00 C ATOM 291 O MET A 18 -12.124 -2.620 -12.864 1.00 0.00 O ATOM 292 CB MET A 18 -9.637 -3.959 -13.923 1.00 0.00 C ATOM 293 CG MET A 18 -8.669 -4.609 -14.903 1.00 0.00 C ATOM 294 SD MET A 18 -8.985 -6.329 -15.376 1.00 0.00 S ATOM 295 CE MET A 18 -8.289 -7.114 -13.901 1.00 0.00 C ATOM 0 H MET A 18 -10.100 -2.421 -15.819 1.00 0.00 H new ATOM 0 HA MET A 18 -11.275 -4.833 -15.072 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.296 -2.958 -13.661 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.682 -4.533 -12.997 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.656 -4.007 -15.812 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.669 -4.557 -14.472 1.00 0.00 H new ATOM 0 HE1 MET A 18 -8.382 -8.197 -13.987 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.236 -6.847 -13.809 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.829 -6.772 -13.018 1.00 0.00 H new ATOM 305 N LYS A 19 -12.859 -4.686 -13.290 1.00 0.00 N ATOM 306 CA LYS A 19 -13.954 -4.661 -12.268 1.00 0.00 C ATOM 307 C LYS A 19 -13.464 -4.403 -10.833 1.00 0.00 C ATOM 308 O LYS A 19 -14.198 -3.855 -10.033 1.00 0.00 O ATOM 309 CB LYS A 19 -14.713 -6.013 -12.318 1.00 0.00 C ATOM 310 CG LYS A 19 -13.721 -7.209 -12.240 1.00 0.00 C ATOM 311 CD LYS A 19 -14.487 -8.540 -12.046 1.00 0.00 C ATOM 312 CE LYS A 19 -15.005 -9.064 -13.397 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.738 -10.344 -13.191 1.00 0.00 N ATOM 0 H LYS A 19 -12.792 -5.561 -13.811 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.605 -3.824 -12.522 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.421 -6.068 -11.491 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.293 -6.075 -13.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.126 -7.255 -13.152 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.026 -7.059 -11.414 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.831 -9.281 -11.589 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.323 -8.389 -11.363 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.663 -8.326 -13.856 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.171 -9.217 -14.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.087 -10.695 -14.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.097 -11.047 -12.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.543 -10.184 -12.552 1.00 0.00 H new ATOM 327 N CYS A 20 -12.248 -4.800 -10.543 1.00 0.00 N ATOM 328 CA CYS A 20 -11.690 -4.592 -9.173 1.00 0.00 C ATOM 329 C CYS A 20 -11.600 -3.102 -8.811 1.00 0.00 C ATOM 330 O CYS A 20 -11.724 -2.741 -7.657 1.00 0.00 O ATOM 331 CB CYS A 20 -10.291 -5.214 -9.093 1.00 0.00 C ATOM 332 SG CYS A 20 -8.891 -4.245 -9.707 1.00 0.00 S ATOM 0 H CYS A 20 -11.618 -5.260 -11.200 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.364 -5.072 -8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.094 -5.460 -8.049 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.312 -6.155 -9.643 1.00 0.00 H new ATOM 337 N CYS A 21 -11.388 -2.286 -9.816 1.00 0.00 N ATOM 338 CA CYS A 21 -11.278 -0.810 -9.609 1.00 0.00 C ATOM 339 C CYS A 21 -12.611 -0.134 -9.955 1.00 0.00 C ATOM 340 O CYS A 21 -13.097 0.698 -9.213 1.00 0.00 O ATOM 341 CB CYS A 21 -10.170 -0.262 -10.512 1.00 0.00 C ATOM 342 SG CYS A 21 -8.564 -1.096 -10.493 1.00 0.00 S ATOM 0 H CYS A 21 -11.285 -2.587 -10.785 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.039 -0.603 -8.566 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.539 -0.273 -11.537 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.007 0.782 -10.244 1.00 0.00 H new ATOM 347 N ALA A 22 -13.161 -0.519 -11.080 1.00 0.00 N ATOM 348 CA ALA A 22 -14.460 0.056 -11.545 1.00 0.00 C ATOM 349 C ALA A 22 -15.597 -0.338 -10.586 1.00 0.00 C ATOM 350 O ALA A 22 -15.704 -1.526 -10.323 1.00 0.00 O ATOM 351 CB ALA A 22 -14.744 -0.471 -12.960 1.00 0.00 C ATOM 352 OXT ALA A 22 -16.295 0.571 -10.169 1.00 0.00 O ATOM 0 H ALA A 22 -12.758 -1.218 -11.704 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.399 1.144 -11.560 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.689 -0.062 -13.318 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.940 -0.166 -13.630 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.805 -1.559 -12.938 1.00 0.00 H new TER 358 ALA A 22