USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 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+ 180:sc= 0 (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+ -138:sc= -0.337 (180deg=-1.76!) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc=-0.00369 (180deg=-0.132) 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 4.000 -6.283 -9.767 1.00 0.00 N ATOM 2 CA ARG A 1 3.486 -5.103 -10.518 1.00 0.00 C ATOM 3 C ARG A 1 2.177 -5.488 -11.225 1.00 0.00 C ATOM 4 O ARG A 1 2.172 -6.292 -12.138 1.00 0.00 O ATOM 5 CB ARG A 1 4.524 -4.648 -11.571 1.00 0.00 C ATOM 6 CG ARG A 1 5.601 -3.774 -10.889 1.00 0.00 C ATOM 7 CD ARG A 1 6.552 -3.194 -11.955 1.00 0.00 C ATOM 8 NE ARG A 1 5.775 -2.271 -12.837 1.00 0.00 N ATOM 9 CZ ARG A 1 5.890 -0.977 -12.705 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.422 -0.401 -11.632 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.473 -0.302 -13.657 1.00 0.00 N ATOM 0 H1 ARG A 1 4.886 -6.029 -9.286 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.296 -6.579 -9.062 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.177 -7.065 -10.429 1.00 0.00 H new ATOM 0 HA ARG A 1 3.306 -4.284 -9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.988 -5.516 -12.039 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.031 -4.084 -12.363 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.128 -2.966 -10.332 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.164 -4.369 -10.170 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.373 -2.659 -11.478 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.994 -3.997 -12.544 1.00 0.00 H new ATOM 0 HE ARG A 1 5.151 -2.654 -13.547 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.972 -0.961 -10.908 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.506 0.609 -11.518 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.827 -0.786 -14.482 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.574 0.710 -13.576 1.00 0.00 H new ATOM 27 N ASP A 2 1.103 -4.894 -10.769 1.00 0.00 N ATOM 28 CA ASP A 2 -0.244 -5.166 -11.355 1.00 0.00 C ATOM 29 C ASP A 2 -1.208 -4.029 -10.983 1.00 0.00 C ATOM 30 O ASP A 2 -0.896 -3.173 -10.178 1.00 0.00 O ATOM 31 CB ASP A 2 -0.780 -6.513 -10.809 1.00 0.00 C ATOM 32 CG ASP A 2 -1.917 -7.042 -11.699 1.00 0.00 C ATOM 33 OD1 ASP A 2 -1.588 -7.685 -12.681 1.00 0.00 O ATOM 34 OD2 ASP A 2 -3.049 -6.764 -11.335 1.00 0.00 O ATOM 0 H ASP A 2 1.104 -4.221 -10.003 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.165 -5.224 -12.441 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.028 -7.243 -10.769 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.140 -6.381 -9.789 1.00 0.00 H new ATOM 39 N CYS A 3 -2.355 -4.082 -11.607 1.00 0.00 N ATOM 40 CA CYS A 3 -3.438 -3.076 -11.394 1.00 0.00 C ATOM 41 C CYS A 3 -4.176 -3.261 -10.066 1.00 0.00 C ATOM 42 O CYS A 3 -4.484 -2.291 -9.401 1.00 0.00 O ATOM 43 CB CYS A 3 -4.449 -3.195 -12.528 1.00 0.00 C ATOM 44 SG CYS A 3 -4.119 -2.359 -14.097 1.00 0.00 S ATOM 0 H CYS A 3 -2.594 -4.809 -12.281 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.965 -2.094 -11.373 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.578 -4.256 -12.743 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.405 -2.827 -12.155 1.00 0.00 H new ATOM 49 N CYS A 4 -4.434 -4.500 -9.727 1.00 0.00 N ATOM 50 CA CYS A 4 -5.154 -4.810 -8.461 1.00 0.00 C ATOM 51 C CYS A 4 -4.325 -5.618 -7.452 1.00 0.00 C ATOM 52 O CYS A 4 -4.882 -6.196 -6.538 1.00 0.00 O ATOM 53 CB CYS A 4 -6.442 -5.546 -8.874 1.00 0.00 C ATOM 54 SG CYS A 4 -7.684 -4.517 -9.697 1.00 0.00 S ATOM 0 H CYS A 4 -4.172 -5.315 -10.281 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.371 -3.886 -7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.175 -6.368 -9.539 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.891 -5.988 -7.984 1.00 0.00 H new ATOM 59 N THR A 5 -3.024 -5.642 -7.633 1.00 0.00 N ATOM 60 CA THR A 5 -2.165 -6.411 -6.675 1.00 0.00 C ATOM 61 C THR A 5 -2.042 -5.548 -5.397 1.00 0.00 C ATOM 62 O THR A 5 -1.642 -4.406 -5.499 1.00 0.00 O ATOM 63 CB THR A 5 -0.754 -6.669 -7.294 1.00 0.00 C ATOM 64 OG1 THR A 5 0.008 -7.227 -6.233 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.004 -5.371 -7.670 1.00 0.00 C ATOM 0 H THR A 5 -2.527 -5.171 -8.389 1.00 0.00 H new ATOM 0 HA THR A 5 -2.605 -7.383 -6.451 1.00 0.00 H new ATOM 0 HB THR A 5 -0.872 -7.278 -8.190 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.916 -7.420 -6.548 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.968 -5.622 -8.094 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.587 -4.814 -8.403 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.136 -4.760 -6.778 1.00 0.00 H new HETATM 73 N HYP A 6 -2.377 -6.087 -4.244 1.00 0.00 N HETATM 74 CA HYP A 6 -2.462 -5.282 -2.993 1.00 0.00 C HETATM 75 C HYP A 6 -1.099 -4.636 -2.628 1.00 0.00 C HETATM 76 O HYP A 6 -0.109 -5.343 -2.608 1.00 0.00 O HETATM 77 CB HYP A 6 -2.950 -6.250 -1.903 1.00 0.00 C HETATM 78 CG HYP A 6 -3.131 -7.640 -2.582 1.00 0.00 C HETATM 79 CD HYP A 6 -2.706 -7.525 -4.055 1.00 0.00 C HETATM 80 OD1 HYP A 6 -4.537 -7.852 -2.621 1.00 0.00 O HETATM 0 HD23 HYP A 6 -3.508 -7.839 -4.724 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -1.846 -8.159 -4.269 1.00 0.00 H new HETATM 0 HG HYP A 6 -2.567 -8.414 -2.062 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -4.726 -8.717 -3.042 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -2.229 -6.309 -1.088 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -3.890 -5.905 -1.473 1.00 0.00 H new HETATM 0 HA HYP A 6 -3.149 -4.444 -3.109 1.00 0.00 H new HETATM 88 N HYP A 7 -1.060 -3.345 -2.353 1.00 0.00 N HETATM 89 CA HYP A 7 -2.206 -2.395 -2.466 1.00 0.00 C HETATM 90 C HYP A 7 -2.535 -2.105 -3.943 1.00 0.00 C HETATM 91 O HYP A 7 -1.648 -1.826 -4.730 1.00 0.00 O HETATM 92 CB HYP A 7 -1.783 -1.125 -1.714 1.00 0.00 C HETATM 93 CG HYP A 7 -0.294 -1.338 -1.304 1.00 0.00 C HETATM 94 CD HYP A 7 0.184 -2.682 -1.876 1.00 0.00 C HETATM 95 OD1 HYP A 7 -0.313 -1.525 0.105 1.00 0.00 O HETATM 0 HD23 HYP A 7 0.687 -3.281 -1.117 1.00 0.00 H new HETATM 0 HD22 HYP A 7 0.894 -2.537 -2.690 1.00 0.00 H new HETATM 0 HG HYP A 7 0.331 -0.512 -1.642 1.00 0.00 H new HETATM 0 HD1 HYP A 7 0.601 -1.667 0.428 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -1.890 -0.244 -2.347 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.409 -0.965 -0.836 1.00 0.00 H new HETATM 0 HA HYP A 7 -3.116 -2.811 -2.035 1.00 0.00 H new ATOM 103 N ARG A 8 -3.805 -2.182 -4.265 1.00 0.00 N ATOM 104 CA ARG A 8 -4.289 -1.930 -5.661 1.00 0.00 C ATOM 105 C ARG A 8 -3.747 -0.609 -6.242 1.00 0.00 C ATOM 106 O ARG A 8 -3.781 0.412 -5.581 1.00 0.00 O ATOM 107 CB ARG A 8 -5.825 -1.867 -5.664 1.00 0.00 C ATOM 108 CG ARG A 8 -6.475 -3.216 -5.264 1.00 0.00 C ATOM 109 CD ARG A 8 -7.732 -3.433 -6.141 1.00 0.00 C ATOM 110 NE ARG A 8 -8.530 -4.571 -5.593 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.419 -4.355 -4.659 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.630 -4.012 -5.000 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.064 -4.490 -3.413 1.00 0.00 N ATOM 0 H ARG A 8 -4.544 -2.415 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.925 -2.749 -6.281 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.155 -1.090 -4.975 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.172 -1.581 -6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.768 -4.034 -5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.746 -3.208 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.337 -2.526 -6.160 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.439 -3.642 -7.170 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.381 -5.516 -5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.874 -3.915 -5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.333 -3.841 -4.281 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.108 -4.759 -3.181 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.742 -4.326 -2.669 1.00 0.00 H new ATOM 127 N LYS A 9 -3.267 -0.681 -7.457 1.00 0.00 N ATOM 128 CA LYS A 9 -2.710 0.526 -8.149 1.00 0.00 C ATOM 129 C LYS A 9 -3.840 1.233 -8.906 1.00 0.00 C ATOM 130 O LYS A 9 -4.200 2.348 -8.581 1.00 0.00 O ATOM 131 CB LYS A 9 -1.588 0.060 -9.123 1.00 0.00 C ATOM 132 CG LYS A 9 -0.384 1.026 -9.047 1.00 0.00 C ATOM 133 CD LYS A 9 0.350 0.870 -7.684 1.00 0.00 C ATOM 134 CE LYS A 9 1.433 -0.220 -7.783 1.00 0.00 C ATOM 135 NZ LYS A 9 0.834 -1.574 -7.611 1.00 0.00 N ATOM 0 H LYS A 9 -3.236 -1.538 -8.009 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.286 1.228 -7.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.270 -0.951 -8.867 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.972 0.025 -10.142 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.307 0.822 -9.865 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.726 2.054 -9.168 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.804 1.818 -7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.367 0.611 -6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.932 -0.158 -8.750 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.194 -0.054 -7.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.451 -2.152 -7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.102 -1.486 -7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.735 -2.030 -8.540 1.00 0.00 H new ATOM 149 N CYS A 10 -4.361 0.547 -9.893 1.00 0.00 N ATOM 150 CA CYS A 10 -5.475 1.071 -10.743 1.00 0.00 C ATOM 151 C CYS A 10 -5.205 2.428 -11.428 1.00 0.00 C ATOM 152 O CYS A 10 -6.119 3.050 -11.939 1.00 0.00 O ATOM 153 CB CYS A 10 -6.726 1.168 -9.859 1.00 0.00 C ATOM 154 SG CYS A 10 -7.172 -0.302 -8.906 1.00 0.00 S ATOM 0 H CYS A 10 -4.048 -0.388 -10.153 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.598 0.372 -11.570 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.585 1.994 -9.162 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.572 1.429 -10.496 1.00 0.00 H new ATOM 159 N LYS A 11 -3.964 2.848 -11.426 1.00 0.00 N ATOM 160 CA LYS A 11 -3.590 4.155 -12.058 1.00 0.00 C ATOM 161 C LYS A 11 -3.442 4.072 -13.588 1.00 0.00 C ATOM 162 O LYS A 11 -3.392 5.093 -14.248 1.00 0.00 O ATOM 163 CB LYS A 11 -2.256 4.640 -11.430 1.00 0.00 C ATOM 164 CG LYS A 11 -2.541 5.751 -10.387 1.00 0.00 C ATOM 165 CD LYS A 11 -1.318 6.695 -10.274 1.00 0.00 C ATOM 166 CE LYS A 11 -1.792 8.095 -9.839 1.00 0.00 C ATOM 167 NZ LYS A 11 -2.435 8.797 -10.988 1.00 0.00 N ATOM 0 H LYS A 11 -3.185 2.337 -11.010 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.400 4.858 -11.866 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.742 3.805 -10.954 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.594 5.020 -12.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.424 6.319 -10.680 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.757 5.304 -9.417 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.605 6.299 -9.551 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.801 6.755 -11.232 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.499 8.008 -9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.946 8.677 -9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.444 9.821 -10.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.898 8.603 -11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.411 8.456 -11.101 1.00 0.00 H new ATOM 181 N ASP A 12 -3.377 2.872 -14.101 1.00 0.00 N ATOM 182 CA ASP A 12 -3.230 2.668 -15.574 1.00 0.00 C ATOM 183 C ASP A 12 -4.594 2.574 -16.270 1.00 0.00 C ATOM 184 O ASP A 12 -5.553 2.093 -15.697 1.00 0.00 O ATOM 185 CB ASP A 12 -2.433 1.383 -15.784 1.00 0.00 C ATOM 186 CG ASP A 12 -0.981 1.633 -15.341 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.736 1.458 -14.159 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.200 1.988 -16.208 1.00 0.00 O ATOM 0 H ASP A 12 -3.420 2.012 -13.555 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.712 3.521 -16.013 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.870 0.567 -15.208 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.464 1.085 -16.832 1.00 0.00 H new ATOM 193 N ARG A 13 -4.638 3.035 -17.497 1.00 0.00 N ATOM 194 CA ARG A 13 -5.918 2.995 -18.283 1.00 0.00 C ATOM 195 C ARG A 13 -6.394 1.544 -18.457 1.00 0.00 C ATOM 196 O ARG A 13 -7.545 1.297 -18.759 1.00 0.00 O ATOM 197 CB ARG A 13 -5.689 3.628 -19.669 1.00 0.00 C ATOM 198 CG ARG A 13 -5.302 5.122 -19.517 1.00 0.00 C ATOM 199 CD ARG A 13 -5.865 5.949 -20.696 1.00 0.00 C ATOM 200 NE ARG A 13 -5.163 5.538 -21.950 1.00 0.00 N ATOM 201 CZ ARG A 13 -5.825 4.947 -22.909 1.00 0.00 C ATOM 202 NH1 ARG A 13 -6.395 5.679 -23.825 1.00 0.00 N ATOM 203 NH2 ARG A 13 -5.895 3.646 -22.918 1.00 0.00 N ATOM 0 H ARG A 13 -3.842 3.439 -17.991 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.681 3.555 -17.742 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.900 3.092 -20.196 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.593 3.538 -20.272 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.689 5.510 -18.575 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.217 5.221 -19.481 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.938 5.786 -20.793 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.720 7.014 -20.514 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.165 5.719 -22.057 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.320 6.695 -23.785 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.916 5.235 -24.581 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.437 3.106 -22.184 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.408 3.168 -23.659 1.00 0.00 H new ATOM 217 N ARG A 14 -5.473 0.631 -18.258 1.00 0.00 N ATOM 218 CA ARG A 14 -5.759 -0.825 -18.380 1.00 0.00 C ATOM 219 C ARG A 14 -6.684 -1.275 -17.240 1.00 0.00 C ATOM 220 O ARG A 14 -7.522 -2.136 -17.422 1.00 0.00 O ATOM 221 CB ARG A 14 -4.434 -1.598 -18.310 1.00 0.00 C ATOM 222 CG ARG A 14 -3.605 -1.350 -19.591 1.00 0.00 C ATOM 223 CD ARG A 14 -2.120 -1.668 -19.320 1.00 0.00 C ATOM 224 NE ARG A 14 -2.013 -3.066 -18.799 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.351 -3.970 -19.471 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.067 -4.086 -19.275 1.00 0.00 N ATOM 227 NH2 ARG A 14 -1.997 -4.725 -20.316 1.00 0.00 N ATOM 0 H ARG A 14 -4.508 0.847 -18.009 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.254 -1.023 -19.331 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.867 -1.284 -17.434 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.632 -2.664 -18.196 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.978 -1.974 -20.403 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.712 -0.313 -19.910 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.538 -1.561 -20.235 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.709 -0.963 -18.597 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.459 -3.315 -17.916 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.404 -3.477 -18.606 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.466 -4.786 -19.791 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.002 -4.604 -20.443 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.497 -5.436 -20.850 1.00 0.00 H new ATOM 241 N CYS A 15 -6.492 -0.667 -16.094 1.00 0.00 N ATOM 242 CA CYS A 15 -7.314 -0.994 -14.886 1.00 0.00 C ATOM 243 C CYS A 15 -8.684 -0.298 -14.853 1.00 0.00 C ATOM 244 O CYS A 15 -9.624 -0.822 -14.288 1.00 0.00 O ATOM 245 CB CYS A 15 -6.529 -0.593 -13.643 1.00 0.00 C ATOM 246 SG CYS A 15 -4.727 -0.466 -13.751 1.00 0.00 S ATOM 0 H CYS A 15 -5.788 0.055 -15.942 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.512 -2.065 -14.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.908 0.373 -13.311 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.762 -1.313 -12.859 1.00 0.00 H new ATOM 251 N LYS A 16 -8.748 0.863 -15.454 1.00 0.00 N ATOM 252 CA LYS A 16 -10.023 1.656 -15.498 1.00 0.00 C ATOM 253 C LYS A 16 -11.312 0.820 -15.742 1.00 0.00 C ATOM 254 O LYS A 16 -12.268 1.007 -15.012 1.00 0.00 O ATOM 255 CB LYS A 16 -9.894 2.743 -16.605 1.00 0.00 C ATOM 256 CG LYS A 16 -10.166 4.150 -16.005 1.00 0.00 C ATOM 257 CD LYS A 16 -10.700 5.102 -17.102 1.00 0.00 C ATOM 258 CE LYS A 16 -12.224 4.922 -17.264 1.00 0.00 C ATOM 259 NZ LYS A 16 -12.781 6.041 -18.075 1.00 0.00 N ATOM 0 H LYS A 16 -7.959 1.306 -15.925 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.145 2.090 -14.506 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.896 2.712 -17.042 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.600 2.539 -17.410 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.891 4.074 -15.194 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.249 4.555 -15.576 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.474 6.135 -16.839 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.199 4.897 -18.048 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.437 3.969 -17.748 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.703 4.897 -16.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.808 5.915 -18.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.591 6.945 -17.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.334 6.045 -19.014 1.00 0.00 H new HETATM 273 N HYP A 17 -11.338 -0.061 -16.723 1.00 0.00 N HETATM 274 CA HYP A 17 -12.524 -0.917 -16.991 1.00 0.00 C HETATM 275 C HYP A 17 -12.623 -2.084 -15.993 1.00 0.00 C HETATM 276 O HYP A 17 -13.711 -2.454 -15.594 1.00 0.00 O HETATM 277 CB HYP A 17 -12.365 -1.418 -18.432 1.00 0.00 C HETATM 278 CG HYP A 17 -10.938 -0.999 -18.878 1.00 0.00 C HETATM 279 CD HYP A 17 -10.235 -0.327 -17.682 1.00 0.00 C HETATM 280 OD1 HYP A 17 -11.134 0.041 -19.825 1.00 0.00 O HETATM 0 HD23 HYP A 17 -9.733 0.594 -17.979 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -9.476 -0.978 -17.248 1.00 0.00 H new HETATM 0 HG HYP A 17 -10.369 -1.850 -19.253 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -10.265 0.356 -20.149 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -12.488 -2.500 -18.484 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -13.121 -0.979 -19.083 1.00 0.00 H new HETATM 0 HA HYP A 17 -13.449 -0.354 -16.869 1.00 0.00 H new ATOM 288 N MET A 18 -11.483 -2.618 -15.628 1.00 0.00 N ATOM 289 CA MET A 18 -11.429 -3.767 -14.664 1.00 0.00 C ATOM 290 C MET A 18 -12.289 -3.578 -13.408 1.00 0.00 C ATOM 291 O MET A 18 -12.185 -2.590 -12.709 1.00 0.00 O ATOM 292 CB MET A 18 -9.968 -3.999 -14.223 1.00 0.00 C ATOM 293 CG MET A 18 -9.156 -4.571 -15.395 1.00 0.00 C ATOM 294 SD MET A 18 -7.513 -5.224 -15.005 1.00 0.00 S ATOM 295 CE MET A 18 -8.034 -6.869 -14.455 1.00 0.00 C ATOM 0 H MET A 18 -10.572 -2.303 -15.961 1.00 0.00 H new ATOM 0 HA MET A 18 -11.835 -4.624 -15.201 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.527 -3.061 -13.886 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.938 -4.687 -13.378 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.739 -5.369 -15.855 1.00 0.00 H new ATOM 0 HG3 MET A 18 -9.042 -3.787 -16.144 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.159 -7.449 -14.163 1.00 0.00 H new ATOM 0 HE2 MET A 18 -8.706 -6.772 -13.602 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.551 -7.378 -15.268 1.00 0.00 H new ATOM 305 N LYS A 19 -13.115 -4.569 -13.187 1.00 0.00 N ATOM 306 CA LYS A 19 -14.045 -4.588 -12.016 1.00 0.00 C ATOM 307 C LYS A 19 -13.285 -4.535 -10.686 1.00 0.00 C ATOM 308 O LYS A 19 -13.745 -3.921 -9.742 1.00 0.00 O ATOM 309 CB LYS A 19 -14.909 -5.877 -12.083 1.00 0.00 C ATOM 310 CG LYS A 19 -14.042 -7.140 -12.381 1.00 0.00 C ATOM 311 CD LYS A 19 -14.922 -8.414 -12.298 1.00 0.00 C ATOM 312 CE LYS A 19 -14.861 -9.005 -10.877 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.699 -10.234 -10.799 1.00 0.00 N ATOM 0 H LYS A 19 -13.185 -5.390 -13.788 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.680 -3.703 -12.063 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.435 -6.012 -11.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.668 -5.766 -12.857 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.595 -7.060 -13.372 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.222 -7.206 -11.666 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.953 -8.171 -12.556 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.577 -9.152 -13.023 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.829 -9.241 -10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.212 -8.269 -10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.652 -10.626 -9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.685 -9.997 -11.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.346 -10.939 -11.477 1.00 0.00 H new ATOM 327 N CYS A 20 -12.142 -5.176 -10.650 1.00 0.00 N ATOM 328 CA CYS A 20 -11.317 -5.192 -9.411 1.00 0.00 C ATOM 329 C CYS A 20 -10.774 -3.789 -9.068 1.00 0.00 C ATOM 330 O CYS A 20 -10.277 -3.570 -7.982 1.00 0.00 O ATOM 331 CB CYS A 20 -10.167 -6.191 -9.622 1.00 0.00 C ATOM 332 SG CYS A 20 -8.847 -5.761 -10.783 1.00 0.00 S ATOM 0 H CYS A 20 -11.746 -5.692 -11.435 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.934 -5.498 -8.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.707 -6.376 -8.651 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.604 -7.134 -9.952 1.00 0.00 H new ATOM 337 N CYS A 21 -10.890 -2.890 -10.017 1.00 0.00 N ATOM 338 CA CYS A 21 -10.417 -1.479 -9.845 1.00 0.00 C ATOM 339 C CYS A 21 -11.592 -0.507 -10.086 1.00 0.00 C ATOM 340 O CYS A 21 -11.389 0.673 -10.295 1.00 0.00 O ATOM 341 CB CYS A 21 -9.282 -1.212 -10.851 1.00 0.00 C ATOM 342 SG CYS A 21 -7.609 -1.660 -10.333 1.00 0.00 S ATOM 0 H CYS A 21 -11.305 -3.082 -10.929 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.045 -1.327 -8.832 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.509 -1.752 -11.770 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.288 -0.150 -11.096 1.00 0.00 H new ATOM 347 N ALA A 22 -12.790 -1.045 -10.044 1.00 0.00 N ATOM 348 CA ALA A 22 -14.045 -0.248 -10.257 1.00 0.00 C ATOM 349 C ALA A 22 -14.151 0.369 -11.676 1.00 0.00 C ATOM 350 O ALA A 22 -15.073 1.149 -11.867 1.00 0.00 O ATOM 351 CB ALA A 22 -14.104 0.873 -9.174 1.00 0.00 C ATOM 352 OXT ALA A 22 -13.314 0.030 -12.499 1.00 0.00 O ATOM 0 H ALA A 22 -12.955 -2.036 -9.865 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.892 -0.928 -10.166 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.009 1.464 -9.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.113 0.421 -8.182 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.231 1.519 -9.271 1.00 0.00 H new TER 358 ALA A 22