USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 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+ 166:sc= 0.334 (180deg=0.0859) USER MOD Single : A 5 THR OG1 : rot 46:sc= -0.0103 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+ -155:sc= -0.0756 (180deg=-0.457) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc=-0.00588 (180deg=-0.147) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0371) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -121:sc= -0.0435 (180deg=-0.0856) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -0.0212 (180deg=-0.331) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.009 -3.415 -15.982 1.00 0.00 N ATOM 2 CA ARG A 1 -0.809 -4.706 -15.260 1.00 0.00 C ATOM 3 C ARG A 1 -0.365 -4.436 -13.815 1.00 0.00 C ATOM 4 O ARG A 1 0.016 -3.329 -13.483 1.00 0.00 O ATOM 5 CB ARG A 1 0.267 -5.556 -15.977 1.00 0.00 C ATOM 6 CG ARG A 1 1.576 -4.747 -16.151 1.00 0.00 C ATOM 7 CD ARG A 1 2.747 -5.718 -16.350 1.00 0.00 C ATOM 8 NE ARG A 1 4.006 -4.921 -16.367 1.00 0.00 N ATOM 9 CZ ARG A 1 5.150 -5.524 -16.541 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.755 -6.036 -15.504 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.648 -5.595 -17.744 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.075 -3.595 -17.004 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.887 -2.965 -15.652 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.205 -2.783 -15.793 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.753 -5.251 -15.253 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.466 -6.460 -15.402 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.103 -5.873 -16.952 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.493 -4.078 -17.008 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.751 -4.123 -15.275 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.773 -6.454 -15.547 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.631 -6.269 -17.284 1.00 0.00 H new ATOM 0 HE ARG A 1 3.974 -3.909 -16.243 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.333 -5.961 -14.579 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.650 -6.511 -15.619 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.144 -5.183 -18.530 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.541 -6.062 -17.899 1.00 0.00 H new ATOM 27 N ASP A 2 -0.430 -5.469 -13.008 1.00 0.00 N ATOM 28 CA ASP A 2 -0.035 -5.380 -11.564 1.00 0.00 C ATOM 29 C ASP A 2 -0.672 -4.146 -10.894 1.00 0.00 C ATOM 30 O ASP A 2 -0.055 -3.445 -10.114 1.00 0.00 O ATOM 31 CB ASP A 2 1.519 -5.318 -11.489 1.00 0.00 C ATOM 32 CG ASP A 2 1.981 -5.750 -10.083 1.00 0.00 C ATOM 33 OD1 ASP A 2 2.080 -6.950 -9.887 1.00 0.00 O ATOM 34 OD2 ASP A 2 2.209 -4.858 -9.283 1.00 0.00 O ATOM 0 H ASP A 2 -0.749 -6.394 -13.297 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.396 -6.256 -11.025 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.957 -5.971 -12.244 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.864 -4.306 -11.703 1.00 0.00 H new ATOM 39 N CYS A 3 -1.914 -3.927 -11.240 1.00 0.00 N ATOM 40 CA CYS A 3 -2.678 -2.773 -10.682 1.00 0.00 C ATOM 41 C CYS A 3 -3.517 -3.214 -9.493 1.00 0.00 C ATOM 42 O CYS A 3 -3.433 -2.621 -8.439 1.00 0.00 O ATOM 43 CB CYS A 3 -3.581 -2.206 -11.772 1.00 0.00 C ATOM 44 SG CYS A 3 -2.776 -1.383 -13.165 1.00 0.00 S ATOM 0 H CYS A 3 -2.438 -4.508 -11.895 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.979 -2.008 -10.343 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.188 -3.021 -12.166 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.265 -1.495 -11.308 1.00 0.00 H new ATOM 49 N CYS A 4 -4.292 -4.248 -9.691 1.00 0.00 N ATOM 50 CA CYS A 4 -5.157 -4.756 -8.589 1.00 0.00 C ATOM 51 C CYS A 4 -4.356 -5.609 -7.598 1.00 0.00 C ATOM 52 O CYS A 4 -4.879 -6.004 -6.573 1.00 0.00 O ATOM 53 CB CYS A 4 -6.283 -5.586 -9.203 1.00 0.00 C ATOM 54 SG CYS A 4 -7.520 -4.705 -10.187 1.00 0.00 S ATOM 0 H CYS A 4 -4.362 -4.762 -10.569 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.565 -3.910 -8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.832 -6.352 -9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.800 -6.103 -8.395 1.00 0.00 H new ATOM 59 N THR A 5 -3.112 -5.864 -7.928 1.00 0.00 N ATOM 60 CA THR A 5 -2.242 -6.684 -7.034 1.00 0.00 C ATOM 61 C THR A 5 -2.025 -5.901 -5.722 1.00 0.00 C ATOM 62 O THR A 5 -1.392 -4.863 -5.749 1.00 0.00 O ATOM 63 CB THR A 5 -0.885 -6.942 -7.723 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.538 -5.735 -8.389 1.00 0.00 O ATOM 65 CG2 THR A 5 -1.053 -7.993 -8.829 1.00 0.00 C ATOM 0 H THR A 5 -2.662 -5.537 -8.783 1.00 0.00 H new ATOM 0 HA THR A 5 -2.714 -7.644 -6.824 1.00 0.00 H new ATOM 0 HB THR A 5 -0.149 -7.270 -6.989 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.683 -4.976 -7.787 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.092 -8.170 -9.311 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.418 -8.923 -8.394 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.769 -7.632 -9.568 1.00 0.00 H new HETATM 73 N HYP A 6 -2.545 -6.407 -4.623 1.00 0.00 N HETATM 74 CA HYP A 6 -2.702 -5.612 -3.372 1.00 0.00 C HETATM 75 C HYP A 6 -1.377 -4.961 -2.911 1.00 0.00 C HETATM 76 O HYP A 6 -0.360 -5.628 -2.929 1.00 0.00 O HETATM 77 CB HYP A 6 -3.253 -6.586 -2.320 1.00 0.00 C HETATM 78 CG HYP A 6 -3.335 -7.981 -3.007 1.00 0.00 C HETATM 79 CD HYP A 6 -3.021 -7.810 -4.500 1.00 0.00 C HETATM 80 OD1 HYP A 6 -4.705 -8.358 -2.947 1.00 0.00 O HETATM 0 HD23 HYP A 6 -3.905 -7.984 -5.114 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -2.260 -8.517 -4.829 1.00 0.00 H new HETATM 0 HG HYP A 6 -2.657 -8.694 -2.537 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -4.822 -9.235 -3.369 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -2.602 -6.622 -1.446 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -4.236 -6.266 -1.973 1.00 0.00 H new HETATM 0 HA HYP A 6 -3.380 -4.774 -3.533 1.00 0.00 H new HETATM 88 N HYP A 7 -1.399 -3.702 -2.517 1.00 0.00 N HETATM 89 CA HYP A 7 -2.572 -2.782 -2.610 1.00 0.00 C HETATM 90 C HYP A 7 -2.902 -2.416 -4.070 1.00 0.00 C HETATM 91 O HYP A 7 -2.034 -2.422 -4.922 1.00 0.00 O HETATM 92 CB HYP A 7 -2.204 -1.541 -1.783 1.00 0.00 C HETATM 93 CG HYP A 7 -0.753 -1.774 -1.264 1.00 0.00 C HETATM 94 CD HYP A 7 -0.206 -3.056 -1.909 1.00 0.00 C HETATM 95 OD1 HYP A 7 -0.902 -2.086 0.114 1.00 0.00 O HETATM 0 HD23 HYP A 7 0.263 -3.704 -1.169 1.00 0.00 H new HETATM 0 HD22 HYP A 7 0.551 -2.831 -2.661 1.00 0.00 H new HETATM 0 HG HYP A 7 -0.110 -0.918 -1.469 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -0.020 -2.248 0.510 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -2.259 -0.638 -2.391 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.897 -1.408 -0.952 1.00 0.00 H new HETATM 0 HA HYP A 7 -3.473 -3.259 -2.225 1.00 0.00 H new ATOM 103 N ARG A 8 -4.153 -2.108 -4.303 1.00 0.00 N ATOM 104 CA ARG A 8 -4.624 -1.731 -5.673 1.00 0.00 C ATOM 105 C ARG A 8 -3.928 -0.460 -6.200 1.00 0.00 C ATOM 106 O ARG A 8 -3.322 0.275 -5.444 1.00 0.00 O ATOM 107 CB ARG A 8 -6.141 -1.510 -5.615 1.00 0.00 C ATOM 108 CG ARG A 8 -6.845 -2.856 -5.349 1.00 0.00 C ATOM 109 CD ARG A 8 -8.363 -2.640 -5.343 1.00 0.00 C ATOM 110 NE ARG A 8 -9.010 -3.972 -5.155 1.00 0.00 N ATOM 111 CZ ARG A 8 -10.136 -4.071 -4.500 1.00 0.00 C ATOM 112 NH1 ARG A 8 -11.259 -3.946 -5.152 1.00 0.00 N ATOM 113 NH2 ARG A 8 -10.098 -4.293 -3.215 1.00 0.00 N ATOM 0 H ARG A 8 -4.882 -2.102 -3.589 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.373 -2.538 -6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.386 -0.797 -4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.493 -1.082 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.572 -3.580 -6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.521 -3.267 -4.393 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.649 -1.959 -4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.688 -2.185 -6.279 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.571 -4.809 -5.540 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.249 -3.774 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.147 -4.020 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.200 -4.386 -2.740 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.966 -4.374 -2.685 1.00 0.00 H new ATOM 127 N LYS A 9 -4.046 -0.252 -7.489 1.00 0.00 N ATOM 128 CA LYS A 9 -3.428 0.937 -8.155 1.00 0.00 C ATOM 129 C LYS A 9 -4.436 1.581 -9.117 1.00 0.00 C ATOM 130 O LYS A 9 -4.765 2.743 -8.978 1.00 0.00 O ATOM 131 CB LYS A 9 -2.170 0.470 -8.928 1.00 0.00 C ATOM 132 CG LYS A 9 -1.085 1.570 -8.915 1.00 0.00 C ATOM 133 CD LYS A 9 -0.204 1.432 -7.647 1.00 0.00 C ATOM 134 CE LYS A 9 1.162 2.098 -7.890 1.00 0.00 C ATOM 135 NZ LYS A 9 1.957 1.303 -8.869 1.00 0.00 N ATOM 0 H LYS A 9 -4.556 -0.870 -8.120 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.146 1.679 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.777 -0.441 -8.477 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.438 0.227 -9.956 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.465 1.492 -9.808 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.553 2.554 -8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.700 1.897 -6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.067 0.379 -7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.019 3.111 -8.265 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.707 2.180 -6.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.971 1.482 -8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.761 0.291 -8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.695 1.581 -9.836 1.00 0.00 H new ATOM 149 N CYS A 10 -4.890 0.790 -10.062 1.00 0.00 N ATOM 150 CA CYS A 10 -5.879 1.243 -11.096 1.00 0.00 C ATOM 151 C CYS A 10 -5.445 2.553 -11.784 1.00 0.00 C ATOM 152 O CYS A 10 -6.260 3.298 -12.295 1.00 0.00 O ATOM 153 CB CYS A 10 -7.241 1.424 -10.406 1.00 0.00 C ATOM 154 SG CYS A 10 -7.844 0.069 -9.370 1.00 0.00 S ATOM 0 H CYS A 10 -4.606 -0.184 -10.162 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.941 0.488 -11.880 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.188 2.321 -9.788 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.986 1.613 -11.179 1.00 0.00 H new ATOM 159 N LYS A 11 -4.154 2.779 -11.775 1.00 0.00 N ATOM 160 CA LYS A 11 -3.567 4.005 -12.395 1.00 0.00 C ATOM 161 C LYS A 11 -3.450 3.858 -13.920 1.00 0.00 C ATOM 162 O LYS A 11 -3.453 4.841 -14.635 1.00 0.00 O ATOM 163 CB LYS A 11 -2.177 4.236 -11.768 1.00 0.00 C ATOM 164 CG LYS A 11 -1.723 5.707 -11.966 1.00 0.00 C ATOM 165 CD LYS A 11 -0.260 5.741 -12.467 1.00 0.00 C ATOM 166 CE LYS A 11 0.329 7.148 -12.260 1.00 0.00 C ATOM 167 NZ LYS A 11 0.645 7.362 -10.818 1.00 0.00 N ATOM 0 H LYS A 11 -3.469 2.151 -11.355 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.218 4.858 -12.205 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.209 4.000 -10.704 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.451 3.562 -12.223 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.375 6.205 -12.684 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.808 6.253 -11.026 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.336 5.004 -11.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.221 5.472 -13.523 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.232 7.265 -12.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.380 7.902 -12.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.278 8.181 -10.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.235 7.539 -10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.112 6.515 -10.436 1.00 0.00 H new ATOM 181 N ASP A 12 -3.350 2.630 -14.366 1.00 0.00 N ATOM 182 CA ASP A 12 -3.229 2.355 -15.831 1.00 0.00 C ATOM 183 C ASP A 12 -4.561 2.558 -16.556 1.00 0.00 C ATOM 184 O ASP A 12 -5.619 2.481 -15.959 1.00 0.00 O ATOM 185 CB ASP A 12 -2.756 0.901 -16.033 1.00 0.00 C ATOM 186 CG ASP A 12 -1.468 0.878 -16.868 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.451 1.266 -16.316 1.00 0.00 O ATOM 188 OD2 ASP A 12 -1.579 0.470 -18.012 1.00 0.00 O ATOM 0 H ASP A 12 -3.347 1.800 -13.773 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.507 3.056 -16.251 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.581 0.430 -15.066 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.533 0.323 -16.533 1.00 0.00 H new ATOM 193 N ARG A 13 -4.448 2.812 -17.836 1.00 0.00 N ATOM 194 CA ARG A 13 -5.656 3.032 -18.686 1.00 0.00 C ATOM 195 C ARG A 13 -6.451 1.723 -18.695 1.00 0.00 C ATOM 196 O ARG A 13 -7.614 1.699 -18.347 1.00 0.00 O ATOM 197 CB ARG A 13 -5.207 3.406 -20.116 1.00 0.00 C ATOM 198 CG ARG A 13 -4.540 4.806 -20.117 1.00 0.00 C ATOM 199 CD ARG A 13 -5.609 5.907 -20.256 1.00 0.00 C ATOM 200 NE ARG A 13 -6.132 5.880 -21.654 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.385 6.162 -21.887 1.00 0.00 C ATOM 202 NH1 ARG A 13 -8.272 5.210 -21.792 1.00 0.00 N ATOM 203 NH2 ARG A 13 -7.706 7.385 -22.205 1.00 0.00 N ATOM 0 H ARG A 13 -3.559 2.877 -18.333 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.275 3.842 -18.300 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.506 2.661 -20.492 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.066 3.403 -20.787 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.978 4.949 -19.194 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.827 4.876 -20.938 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.418 5.742 -19.545 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.180 6.883 -20.030 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.510 5.641 -22.427 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.981 4.265 -21.539 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.256 5.410 -21.970 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.983 8.102 -22.268 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.680 7.625 -22.391 1.00 0.00 H new ATOM 217 N ARG A 14 -5.782 0.668 -19.089 1.00 0.00 N ATOM 218 CA ARG A 14 -6.426 -0.676 -19.147 1.00 0.00 C ATOM 219 C ARG A 14 -6.829 -1.184 -17.747 1.00 0.00 C ATOM 220 O ARG A 14 -7.610 -2.110 -17.634 1.00 0.00 O ATOM 221 CB ARG A 14 -5.434 -1.662 -19.818 1.00 0.00 C ATOM 222 CG ARG A 14 -4.175 -1.888 -18.941 1.00 0.00 C ATOM 223 CD ARG A 14 -3.080 -2.598 -19.774 1.00 0.00 C ATOM 224 NE ARG A 14 -2.041 -1.592 -20.141 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.358 -1.717 -21.246 1.00 0.00 C ATOM 226 NH1 ARG A 14 -1.856 -1.247 -22.357 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.197 -2.312 -21.202 1.00 0.00 N ATOM 0 H ARG A 14 -4.803 0.684 -19.376 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.344 -0.604 -19.729 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.931 -2.616 -19.995 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.135 -1.273 -20.791 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.802 -0.933 -18.570 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.430 -2.490 -18.069 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.635 -3.411 -19.201 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.513 -3.040 -20.671 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.863 -0.800 -19.523 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.768 -0.789 -22.354 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.334 -1.337 -23.228 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.160 -2.669 -20.316 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.353 -2.420 -22.054 1.00 0.00 H new ATOM 241 N CYS A 15 -6.281 -0.566 -16.727 1.00 0.00 N ATOM 242 CA CYS A 15 -6.587 -0.957 -15.318 1.00 0.00 C ATOM 243 C CYS A 15 -7.750 -0.149 -14.716 1.00 0.00 C ATOM 244 O CYS A 15 -8.150 -0.405 -13.596 1.00 0.00 O ATOM 245 CB CYS A 15 -5.327 -0.745 -14.495 1.00 0.00 C ATOM 246 SG CYS A 15 -3.951 -1.897 -14.723 1.00 0.00 S ATOM 0 H CYS A 15 -5.622 0.208 -16.816 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.900 -2.001 -15.306 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.958 0.259 -14.704 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.609 -0.768 -13.442 1.00 0.00 H new ATOM 251 N LYS A 16 -8.264 0.800 -15.458 1.00 0.00 N ATOM 252 CA LYS A 16 -9.397 1.629 -14.944 1.00 0.00 C ATOM 253 C LYS A 16 -10.712 0.816 -14.893 1.00 0.00 C ATOM 254 O LYS A 16 -11.373 0.832 -13.872 1.00 0.00 O ATOM 255 CB LYS A 16 -9.565 2.875 -15.866 1.00 0.00 C ATOM 256 CG LYS A 16 -9.942 4.122 -15.035 1.00 0.00 C ATOM 257 CD LYS A 16 -11.431 4.048 -14.611 1.00 0.00 C ATOM 258 CE LYS A 16 -11.937 5.451 -14.240 1.00 0.00 C ATOM 259 NZ LYS A 16 -11.230 5.941 -13.022 1.00 0.00 N ATOM 0 H LYS A 16 -7.948 1.037 -16.398 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.171 1.946 -13.926 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.638 3.060 -16.408 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.337 2.681 -16.611 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.307 4.186 -14.152 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.767 5.025 -15.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.030 3.639 -15.424 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.544 3.374 -13.762 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.770 6.138 -15.069 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.012 5.424 -14.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.625 6.860 -12.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.355 5.257 -12.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.216 6.048 -13.229 1.00 0.00 H new HETATM 273 N HYP A 17 -11.072 0.129 -15.962 1.00 0.00 N HETATM 274 CA HYP A 17 -12.360 -0.613 -16.037 1.00 0.00 C HETATM 275 C HYP A 17 -12.276 -1.957 -15.293 1.00 0.00 C HETATM 276 O HYP A 17 -13.286 -2.605 -15.100 1.00 0.00 O HETATM 277 CB HYP A 17 -12.643 -0.806 -17.531 1.00 0.00 C HETATM 278 CG HYP A 17 -11.355 -0.363 -18.272 1.00 0.00 C HETATM 279 CD HYP A 17 -10.288 -0.015 -17.216 1.00 0.00 C HETATM 280 OD1 HYP A 17 -11.679 0.880 -18.877 1.00 0.00 O HETATM 0 HD23 HYP A 17 -9.761 0.905 -17.467 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -9.537 -0.800 -17.131 1.00 0.00 H new HETATM 0 HG HYP A 17 -11.010 -1.130 -18.965 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -10.900 1.219 -19.365 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -12.881 -1.847 -17.751 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -13.499 -0.209 -17.846 1.00 0.00 H new HETATM 0 HA HYP A 17 -13.167 -0.063 -15.553 1.00 0.00 H new ATOM 288 N MET A 18 -11.076 -2.326 -14.905 1.00 0.00 N ATOM 289 CA MET A 18 -10.839 -3.611 -14.171 1.00 0.00 C ATOM 290 C MET A 18 -11.871 -3.899 -13.071 1.00 0.00 C ATOM 291 O MET A 18 -12.382 -2.993 -12.441 1.00 0.00 O ATOM 292 CB MET A 18 -9.430 -3.562 -13.559 1.00 0.00 C ATOM 293 CG MET A 18 -8.426 -4.052 -14.603 1.00 0.00 C ATOM 294 SD MET A 18 -8.422 -5.821 -14.990 1.00 0.00 S ATOM 295 CE MET A 18 -7.432 -6.392 -13.585 1.00 0.00 C ATOM 0 H MET A 18 -10.233 -1.777 -15.071 1.00 0.00 H new ATOM 0 HA MET A 18 -10.939 -4.422 -14.893 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.188 -2.545 -13.249 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.383 -4.187 -12.667 1.00 0.00 H new ATOM 0 HG2 MET A 18 -8.608 -3.505 -15.528 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.427 -3.779 -14.263 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.539 -6.899 -13.951 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.139 -5.537 -12.975 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.021 -7.083 -12.982 1.00 0.00 H new ATOM 305 N LYS A 19 -12.128 -5.170 -12.894 1.00 0.00 N ATOM 306 CA LYS A 19 -13.107 -5.653 -11.872 1.00 0.00 C ATOM 307 C LYS A 19 -12.871 -5.023 -10.493 1.00 0.00 C ATOM 308 O LYS A 19 -13.777 -4.445 -9.926 1.00 0.00 O ATOM 309 CB LYS A 19 -12.991 -7.192 -11.785 1.00 0.00 C ATOM 310 CG LYS A 19 -14.220 -7.797 -11.059 1.00 0.00 C ATOM 311 CD LYS A 19 -15.422 -7.869 -12.031 1.00 0.00 C ATOM 312 CE LYS A 19 -16.612 -8.555 -11.340 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.300 -9.989 -11.080 1.00 0.00 N ATOM 0 H LYS A 19 -11.686 -5.915 -13.432 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.109 -5.356 -12.180 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.912 -7.612 -12.788 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.079 -7.463 -11.253 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.980 -8.794 -10.688 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.478 -7.188 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.704 -6.865 -12.350 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.143 -8.422 -12.928 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.838 -8.049 -10.402 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.500 -8.476 -11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.183 -10.510 -10.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.818 -10.395 -11.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.681 -10.064 -10.247 1.00 0.00 H new ATOM 327 N CYS A 20 -11.664 -5.145 -9.994 1.00 0.00 N ATOM 328 CA CYS A 20 -11.341 -4.564 -8.657 1.00 0.00 C ATOM 329 C CYS A 20 -11.503 -3.034 -8.686 1.00 0.00 C ATOM 330 O CYS A 20 -11.802 -2.418 -7.680 1.00 0.00 O ATOM 331 CB CYS A 20 -9.894 -4.911 -8.279 1.00 0.00 C ATOM 332 SG CYS A 20 -8.592 -3.752 -8.768 1.00 0.00 S ATOM 0 H CYS A 20 -10.890 -5.622 -10.457 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.026 -4.982 -7.920 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.849 -5.027 -7.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.658 -5.882 -8.714 1.00 0.00 H new ATOM 337 N CYS A 21 -11.294 -2.483 -9.857 1.00 0.00 N ATOM 338 CA CYS A 21 -11.405 -1.007 -10.071 1.00 0.00 C ATOM 339 C CYS A 21 -12.778 -0.618 -10.650 1.00 0.00 C ATOM 340 O CYS A 21 -12.918 0.429 -11.254 1.00 0.00 O ATOM 341 CB CYS A 21 -10.281 -0.586 -11.027 1.00 0.00 C ATOM 342 SG CYS A 21 -8.621 -1.231 -10.705 1.00 0.00 S ATOM 0 H CYS A 21 -11.045 -3.009 -10.694 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.310 -0.493 -9.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.568 -0.885 -12.035 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.225 0.503 -11.021 1.00 0.00 H new ATOM 347 N ALA A 22 -13.751 -1.474 -10.450 1.00 0.00 N ATOM 348 CA ALA A 22 -15.135 -1.212 -10.964 1.00 0.00 C ATOM 349 C ALA A 22 -16.199 -1.741 -9.983 1.00 0.00 C ATOM 350 O ALA A 22 -15.925 -2.750 -9.355 1.00 0.00 O ATOM 351 CB ALA A 22 -15.292 -1.902 -12.327 1.00 0.00 C ATOM 352 OXT ALA A 22 -17.236 -1.099 -9.917 1.00 0.00 O ATOM 0 H ALA A 22 -13.645 -2.354 -9.946 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.280 -0.137 -11.066 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.295 -1.720 -12.714 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.556 -1.502 -13.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.137 -2.975 -12.212 1.00 0.00 H new TER 358 ALA A 22