USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 hydrogens (26 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 8 HYP H : A 8 HYP N : A 7 PHE C :(H bumps) USER MOD NoAdj-H: A 18 HYP H : A 18 HYP N : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 22 CY3 H2 : A 22 CY3 N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 22 CY3 H : A 22 CY3 N : A 21 CYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -130:sc= -0.122 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -0.0115 (180deg=-0.23) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.291 F(o=-1.1,f=-0.29) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.647 5.676 1.303 1.00 0.00 N HETATM 2 CA PCA A 1 -5.309 5.959 0.743 1.00 0.00 C HETATM 3 CB PCA A 1 -5.448 7.337 0.082 1.00 0.00 C HETATM 4 CG PCA A 1 -6.529 8.062 0.875 1.00 0.00 C HETATM 5 CD PCA A 1 -7.375 6.938 1.429 1.00 0.00 C HETATM 6 OE PCA A 1 -8.486 7.074 1.902 1.00 0.00 O HETATM 7 C PCA A 1 -4.242 5.904 1.851 1.00 0.00 C HETATM 8 O PCA A 1 -3.363 6.742 1.915 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.357 5.717 0.544 1.00 0.00 H new HETATM 0 HA PCA A 1 -4.977 5.223 0.010 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -4.506 7.884 0.113 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.728 7.243 -0.967 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -6.102 8.672 1.671 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -7.113 8.729 0.241 1.00 0.00 H new ATOM 15 N ARG A 2 -4.379 4.900 2.678 1.00 0.00 N ATOM 16 CA ARG A 2 -3.437 4.686 3.821 1.00 0.00 C ATOM 17 C ARG A 2 -2.679 3.366 3.635 1.00 0.00 C ATOM 18 O ARG A 2 -2.449 2.623 4.571 1.00 0.00 O ATOM 19 CB ARG A 2 -4.280 4.681 5.115 1.00 0.00 C ATOM 20 CG ARG A 2 -5.030 6.026 5.237 1.00 0.00 C ATOM 21 CD ARG A 2 -5.918 6.007 6.492 1.00 0.00 C ATOM 22 NE ARG A 2 -6.661 7.304 6.569 1.00 0.00 N ATOM 23 CZ ARG A 2 -7.678 7.567 5.781 1.00 0.00 C ATOM 24 NH1 ARG A 2 -8.079 6.694 4.893 1.00 0.00 N ATOM 25 NH2 ARG A 2 -8.270 8.721 5.912 1.00 0.00 N ATOM 0 H ARG A 2 -5.121 4.203 2.608 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.689 5.478 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.991 3.855 5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.637 4.530 5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.317 6.848 5.296 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.640 6.196 4.350 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.617 5.172 6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.309 5.866 7.385 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.369 8.003 7.252 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.600 5.797 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.870 6.910 4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.940 9.387 6.610 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.063 8.958 5.316 1.00 0.00 H new ATOM 39 N LEU A 3 -2.311 3.129 2.402 1.00 0.00 N ATOM 40 CA LEU A 3 -1.563 1.886 2.052 1.00 0.00 C ATOM 41 C LEU A 3 -0.067 2.121 2.360 1.00 0.00 C ATOM 42 O LEU A 3 0.278 2.397 3.492 1.00 0.00 O ATOM 43 CB LEU A 3 -1.777 1.556 0.532 1.00 0.00 C ATOM 44 CG LEU A 3 -3.240 1.187 0.140 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.238 2.345 0.355 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.253 0.775 -1.349 1.00 0.00 C ATOM 0 H LEU A 3 -2.499 3.751 1.616 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.924 1.039 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.464 2.417 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.123 0.727 0.260 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.561 0.372 0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.238 2.023 0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.242 2.632 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.940 3.199 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.269 0.512 -1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.901 1.606 -1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.599 -0.085 -1.494 1.00 0.00 H new ATOM 58 N CYS A 4 0.758 1.993 1.348 1.00 0.00 N ATOM 59 CA CYS A 4 2.240 2.183 1.420 1.00 0.00 C ATOM 60 C CYS A 4 2.608 3.340 2.371 1.00 0.00 C ATOM 61 O CYS A 4 3.478 3.219 3.212 1.00 0.00 O ATOM 62 CB CYS A 4 2.774 2.522 0.020 1.00 0.00 C ATOM 63 SG CYS A 4 2.165 1.675 -1.458 1.00 0.00 S ATOM 0 H CYS A 4 0.436 1.747 0.412 1.00 0.00 H new ATOM 0 HA CYS A 4 2.682 1.260 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.604 3.588 -0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.853 2.372 0.048 1.00 0.00 H new ATOM 68 N CYS A 5 1.899 4.427 2.180 1.00 0.00 N ATOM 69 CA CYS A 5 2.097 5.666 2.993 1.00 0.00 C ATOM 70 C CYS A 5 1.222 5.611 4.260 1.00 0.00 C ATOM 71 O CYS A 5 0.546 6.562 4.606 1.00 0.00 O ATOM 72 CB CYS A 5 1.719 6.862 2.103 1.00 0.00 C ATOM 73 SG CYS A 5 2.473 6.950 0.461 1.00 0.00 S ATOM 0 H CYS A 5 1.169 4.507 1.472 1.00 0.00 H new ATOM 0 HA CYS A 5 3.132 5.761 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.636 6.859 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.974 7.775 2.640 1.00 0.00 H new ATOM 78 N GLY A 6 1.269 4.480 4.915 1.00 0.00 N ATOM 79 CA GLY A 6 0.475 4.277 6.162 1.00 0.00 C ATOM 80 C GLY A 6 1.110 3.182 7.020 1.00 0.00 C ATOM 81 O GLY A 6 1.185 3.314 8.226 1.00 0.00 O ATOM 0 H GLY A 6 1.832 3.677 4.634 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.426 5.208 6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.549 4.003 5.909 1.00 0.00 H new ATOM 85 N PHE A 7 1.549 2.132 6.369 1.00 0.00 N ATOM 86 CA PHE A 7 2.191 0.991 7.098 1.00 0.00 C ATOM 87 C PHE A 7 3.066 0.073 6.207 1.00 0.00 C ATOM 88 O PHE A 7 2.837 -0.064 5.019 1.00 0.00 O ATOM 89 CB PHE A 7 1.048 0.174 7.801 1.00 0.00 C ATOM 90 CG PHE A 7 -0.114 -0.280 6.884 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.133 -0.099 5.511 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.204 -0.898 7.476 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.200 -0.521 4.764 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.277 -1.320 6.719 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.271 -1.129 5.355 1.00 0.00 C ATOM 0 H PHE A 7 1.490 2.015 5.357 1.00 0.00 H new ATOM 0 HA PHE A 7 2.890 1.406 7.824 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.489 -0.710 8.262 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.635 0.781 8.606 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.703 0.380 5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.213 -1.051 8.545 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.195 -0.371 3.694 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.120 -1.799 7.195 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.108 -1.458 4.757 1.00 0.00 H new HETATM 105 N HYP A 8 4.061 -0.539 6.816 1.00 0.00 N HETATM 106 CA HYP A 8 5.055 -1.353 6.086 1.00 0.00 C HETATM 107 C HYP A 8 4.441 -2.567 5.373 1.00 0.00 C HETATM 108 O HYP A 8 5.110 -3.184 4.564 1.00 0.00 O HETATM 109 CB HYP A 8 6.087 -1.748 7.140 1.00 0.00 C HETATM 110 CG HYP A 8 5.331 -1.683 8.421 1.00 0.00 C HETATM 111 CD HYP A 8 4.369 -0.538 8.264 1.00 0.00 C HETATM 112 OD1 HYP A 8 6.215 -1.456 9.510 1.00 0.00 O HETATM 0 HD23 HYP A 8 4.814 0.406 8.579 1.00 0.00 H new HETATM 0 HD22 HYP A 8 3.471 -0.683 8.865 1.00 0.00 H new HETATM 0 HG HYP A 8 4.810 -2.617 8.632 1.00 0.00 H new HETATM 0 HD1 HYP A 8 5.702 -1.414 10.344 1.00 0.00 H new HETATM 0 HB3 HYP A 8 6.481 -2.748 6.959 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.937 -1.066 7.142 1.00 0.00 H new HETATM 0 HA HYP A 8 5.505 -0.788 5.270 1.00 0.00 H new ATOM 120 N LYS A 9 3.203 -2.859 5.694 1.00 0.00 N ATOM 121 CA LYS A 9 2.513 -4.021 5.058 1.00 0.00 C ATOM 122 C LYS A 9 2.449 -3.779 3.548 1.00 0.00 C ATOM 123 O LYS A 9 2.706 -4.684 2.777 1.00 0.00 O ATOM 124 CB LYS A 9 1.090 -4.157 5.632 1.00 0.00 C ATOM 125 CG LYS A 9 0.413 -5.419 5.013 1.00 0.00 C ATOM 126 CD LYS A 9 -1.019 -5.628 5.558 1.00 0.00 C ATOM 127 CE LYS A 9 -1.914 -4.439 5.179 1.00 0.00 C ATOM 128 NZ LYS A 9 -3.296 -4.649 5.693 1.00 0.00 N ATOM 0 H LYS A 9 2.642 -2.341 6.370 1.00 0.00 H new ATOM 0 HA LYS A 9 3.060 -4.942 5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.128 -4.244 6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.505 -3.266 5.404 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.378 -5.317 3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.017 -6.300 5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.438 -6.550 5.154 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.990 -5.739 6.642 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.501 -3.518 5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.935 -4.322 4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.891 -3.838 5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.692 -5.517 5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.271 -4.739 6.729 1.00 0.00 H new ATOM 142 N SER A 10 2.112 -2.569 3.162 1.00 0.00 N ATOM 143 CA SER A 10 2.035 -2.268 1.710 1.00 0.00 C ATOM 144 C SER A 10 3.467 -2.102 1.183 1.00 0.00 C ATOM 145 O SER A 10 3.734 -2.484 0.061 1.00 0.00 O ATOM 146 CB SER A 10 1.196 -1.004 1.559 1.00 0.00 C ATOM 147 OG SER A 10 -0.089 -1.414 1.997 1.00 0.00 O ATOM 0 H SER A 10 1.891 -1.792 3.785 1.00 0.00 H new ATOM 0 HA SER A 10 1.565 -3.063 1.131 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.586 -0.187 2.165 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.177 -0.654 0.527 1.00 0.00 H new ATOM 0 HG SER A 10 -0.760 -1.150 1.334 1.00 0.00 H new ATOM 153 N CYS A 11 4.348 -1.550 1.992 1.00 0.00 N ATOM 154 CA CYS A 11 5.770 -1.369 1.539 1.00 0.00 C ATOM 155 C CYS A 11 6.471 -2.713 1.304 1.00 0.00 C ATOM 156 O CYS A 11 7.563 -2.756 0.770 1.00 0.00 O ATOM 157 CB CYS A 11 6.587 -0.594 2.584 1.00 0.00 C ATOM 158 SG CYS A 11 6.185 1.139 2.904 1.00 0.00 S ATOM 0 H CYS A 11 4.147 -1.220 2.936 1.00 0.00 H new ATOM 0 HA CYS A 11 5.722 -0.813 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.505 -1.130 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.633 -0.638 2.282 1.00 0.00 H new ATOM 163 N ARG A 12 5.814 -3.771 1.707 1.00 0.00 N ATOM 164 CA ARG A 12 6.383 -5.141 1.538 1.00 0.00 C ATOM 165 C ARG A 12 6.170 -5.584 0.074 1.00 0.00 C ATOM 166 O ARG A 12 6.696 -6.596 -0.349 1.00 0.00 O ATOM 167 CB ARG A 12 5.644 -6.072 2.530 1.00 0.00 C ATOM 168 CG ARG A 12 6.218 -7.514 2.559 1.00 0.00 C ATOM 169 CD ARG A 12 7.688 -7.519 3.031 1.00 0.00 C ATOM 170 NE ARG A 12 7.743 -6.922 4.404 1.00 0.00 N ATOM 171 CZ ARG A 12 8.855 -6.884 5.095 1.00 0.00 C ATOM 172 NH1 ARG A 12 9.962 -7.371 4.600 1.00 0.00 N ATOM 173 NH2 ARG A 12 8.820 -6.346 6.282 1.00 0.00 N ATOM 0 H ARG A 12 4.896 -3.742 2.151 1.00 0.00 H new ATOM 0 HA ARG A 12 7.452 -5.173 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.702 -5.645 3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.588 -6.113 2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.617 -8.134 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.151 -7.955 1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.079 -8.536 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.310 -6.946 2.343 1.00 0.00 H new ATOM 0 HE ARG A 12 6.892 -6.535 4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.965 -7.785 3.668 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.823 -7.337 5.146 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.944 -5.971 6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.668 -6.300 6.846 1.00 0.00 H new ATOM 187 N SER A 13 5.406 -4.803 -0.654 1.00 0.00 N ATOM 188 CA SER A 13 5.101 -5.087 -2.078 1.00 0.00 C ATOM 189 C SER A 13 5.990 -4.244 -2.998 1.00 0.00 C ATOM 190 O SER A 13 6.336 -3.123 -2.672 1.00 0.00 O ATOM 191 CB SER A 13 3.637 -4.756 -2.311 1.00 0.00 C ATOM 192 OG SER A 13 2.933 -5.605 -1.416 1.00 0.00 O ATOM 0 H SER A 13 4.970 -3.952 -0.298 1.00 0.00 H new ATOM 0 HA SER A 13 5.296 -6.136 -2.303 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.430 -3.705 -2.107 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.348 -4.943 -3.345 1.00 0.00 H new ATOM 0 HG SER A 13 1.970 -5.448 -1.506 1.00 0.00 H new ATOM 198 N ARG A 14 6.329 -4.823 -4.124 1.00 0.00 N ATOM 199 CA ARG A 14 7.193 -4.124 -5.127 1.00 0.00 C ATOM 200 C ARG A 14 6.449 -2.875 -5.640 1.00 0.00 C ATOM 201 O ARG A 14 7.061 -1.920 -6.074 1.00 0.00 O ATOM 202 CB ARG A 14 7.483 -5.110 -6.278 1.00 0.00 C ATOM 203 CG ARG A 14 8.394 -4.457 -7.345 1.00 0.00 C ATOM 204 CD ARG A 14 8.691 -5.472 -8.469 1.00 0.00 C ATOM 205 NE ARG A 14 7.401 -5.899 -9.104 1.00 0.00 N ATOM 206 CZ ARG A 14 6.756 -5.136 -9.953 1.00 0.00 C ATOM 207 NH1 ARG A 14 7.220 -3.959 -10.280 1.00 0.00 N ATOM 208 NH2 ARG A 14 5.641 -5.589 -10.456 1.00 0.00 N ATOM 0 H ARG A 14 6.040 -5.763 -4.394 1.00 0.00 H new ATOM 0 HA ARG A 14 8.136 -3.804 -4.685 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.962 -6.006 -5.883 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.546 -5.426 -6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.909 -3.573 -7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.326 -4.124 -6.887 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.346 -5.024 -9.216 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.215 -6.338 -8.064 1.00 0.00 H new ATOM 0 HE ARG A 14 7.013 -6.812 -8.868 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.094 -3.624 -9.874 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.709 -3.375 -10.942 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.297 -6.510 -10.186 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.113 -5.022 -11.120 1.00 0.00 H new ATOM 222 N GLN A 15 5.142 -2.938 -5.564 1.00 0.00 N ATOM 223 CA GLN A 15 4.272 -1.809 -6.016 1.00 0.00 C ATOM 224 C GLN A 15 4.594 -0.557 -5.185 1.00 0.00 C ATOM 225 O GLN A 15 4.718 0.526 -5.724 1.00 0.00 O ATOM 226 CB GLN A 15 2.803 -2.232 -5.823 1.00 0.00 C ATOM 227 CG GLN A 15 1.846 -1.111 -6.286 1.00 0.00 C ATOM 228 CD GLN A 15 0.402 -1.574 -6.065 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.320 -1.873 -6.995 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.054 -1.647 -4.845 1.00 0.00 N ATOM 0 H GLN A 15 4.632 -3.742 -5.200 1.00 0.00 H new ATOM 0 HA GLN A 15 4.448 -1.576 -7.066 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.604 -3.143 -6.388 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.621 -2.462 -4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.039 -0.195 -5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.013 -0.883 -7.339 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.547 -1.397 -4.060 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.012 -1.954 -4.676 1.00 0.00 H new ATOM 239 N CYS A 16 4.714 -0.761 -3.897 1.00 0.00 N ATOM 240 CA CYS A 16 5.027 0.361 -2.961 1.00 0.00 C ATOM 241 C CYS A 16 6.520 0.696 -2.854 1.00 0.00 C ATOM 242 O CYS A 16 6.866 1.785 -2.443 1.00 0.00 O ATOM 243 CB CYS A 16 4.550 0.027 -1.573 1.00 0.00 C ATOM 244 SG CYS A 16 2.794 -0.224 -1.250 1.00 0.00 S ATOM 0 H CYS A 16 4.607 -1.671 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 16 4.514 1.227 -3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.068 -0.881 -1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.888 0.827 -0.914 1.00 0.00 H new ATOM 249 N LYS A 17 7.352 -0.246 -3.223 1.00 0.00 N ATOM 250 CA LYS A 17 8.834 -0.038 -3.158 1.00 0.00 C ATOM 251 C LYS A 17 9.332 1.320 -3.727 1.00 0.00 C ATOM 252 O LYS A 17 10.060 2.006 -3.034 1.00 0.00 O ATOM 253 CB LYS A 17 9.497 -1.231 -3.905 1.00 0.00 C ATOM 254 CG LYS A 17 11.048 -1.151 -3.878 1.00 0.00 C ATOM 255 CD LYS A 17 11.615 -1.162 -2.428 1.00 0.00 C ATOM 256 CE LYS A 17 11.196 -2.442 -1.668 1.00 0.00 C ATOM 257 NZ LYS A 17 11.675 -3.654 -2.391 1.00 0.00 N ATOM 0 H LYS A 17 7.065 -1.161 -3.571 1.00 0.00 H new ATOM 0 HA LYS A 17 9.121 -0.000 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.175 -2.167 -3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.154 -1.246 -4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.463 -1.992 -4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.372 -0.242 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.703 -1.096 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.258 -0.284 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.609 -2.425 -0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.111 -2.475 -1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.554 -4.490 -1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.125 -3.777 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.681 -3.542 -2.628 1.00 0.00 H new HETATM 271 N HYP A 18 8.952 1.687 -4.933 1.00 0.00 N HETATM 272 CA HYP A 18 9.459 2.916 -5.585 1.00 0.00 C HETATM 273 C HYP A 18 8.917 4.228 -4.979 1.00 0.00 C HETATM 274 O HYP A 18 9.322 5.288 -5.415 1.00 0.00 O HETATM 275 CB HYP A 18 9.077 2.737 -7.047 1.00 0.00 C HETATM 276 CG HYP A 18 7.799 1.980 -6.958 1.00 0.00 C HETATM 277 CD HYP A 18 8.004 1.000 -5.838 1.00 0.00 C HETATM 278 OD1 HYP A 18 7.532 1.299 -8.176 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.411 0.057 -6.202 1.00 0.00 H new HETATM 0 HD22 HYP A 18 7.066 0.768 -5.333 1.00 0.00 H new HETATM 0 HG HYP A 18 6.948 2.637 -6.777 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.689 0.806 -8.097 1.00 0.00 H new HETATM 0 HB3 HYP A 18 8.947 3.694 -7.552 1.00 0.00 H new HETATM 0 HB2 HYP A 18 9.837 2.185 -7.600 1.00 0.00 H new HETATM 0 HA HYP A 18 10.534 3.027 -5.440 1.00 0.00 H new ATOM 286 N HIS A 19 8.041 4.121 -4.009 1.00 0.00 N ATOM 287 CA HIS A 19 7.471 5.349 -3.376 1.00 0.00 C ATOM 288 C HIS A 19 8.390 5.952 -2.325 1.00 0.00 C ATOM 289 O HIS A 19 9.220 5.270 -1.757 1.00 0.00 O ATOM 290 CB HIS A 19 6.118 5.009 -2.718 1.00 0.00 C ATOM 291 CG HIS A 19 5.116 4.544 -3.779 1.00 0.00 C ATOM 292 ND1 HIS A 19 5.113 3.430 -4.599 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 4.032 5.173 -4.097 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 4.042 3.431 -5.367 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 3.405 4.524 -5.025 1.00 0.00 N flip ATOM 0 H HIS A 19 7.698 3.238 -3.630 1.00 0.00 H new ATOM 0 HA HIS A 19 7.347 6.087 -4.169 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.255 4.228 -1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.728 5.884 -2.198 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.700 6.101 -3.655 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.755 2.699 -6.108 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.523 4.826 -5.439 1.00 0.00 H new ATOM 303 N ARG A 20 8.199 7.230 -2.110 1.00 0.00 N ATOM 304 CA ARG A 20 9.012 7.987 -1.105 1.00 0.00 C ATOM 305 C ARG A 20 8.562 7.511 0.284 1.00 0.00 C ATOM 306 O ARG A 20 9.304 7.564 1.245 1.00 0.00 O ATOM 307 CB ARG A 20 8.751 9.512 -1.221 1.00 0.00 C ATOM 308 CG ARG A 20 9.157 10.137 -2.594 1.00 0.00 C ATOM 309 CD ARG A 20 8.377 9.542 -3.787 1.00 0.00 C ATOM 310 NE ARG A 20 6.912 9.671 -3.505 1.00 0.00 N ATOM 311 CZ ARG A 20 6.022 8.927 -4.114 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.384 8.043 -5.003 1.00 0.00 N ATOM 313 NH2 ARG A 20 4.766 9.095 -3.802 1.00 0.00 N ATOM 0 H ARG A 20 7.501 7.792 -2.597 1.00 0.00 H new ATOM 0 HA ARG A 20 10.074 7.810 -1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.691 9.700 -1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.298 10.023 -0.428 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.990 11.214 -2.560 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.224 9.985 -2.754 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.634 10.066 -4.707 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.645 8.495 -3.931 1.00 0.00 H new ATOM 0 HE ARG A 20 6.598 10.358 -2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.371 7.924 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.680 7.471 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.503 9.789 -3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.048 8.532 -4.257 1.00 0.00 H new ATOM 327 N CYS A 21 7.333 7.055 0.312 1.00 0.00 N ATOM 328 CA CYS A 21 6.695 6.539 1.559 1.00 0.00 C ATOM 329 C CYS A 21 7.382 5.255 2.032 1.00 0.00 C ATOM 330 O CYS A 21 7.326 4.907 3.195 1.00 0.00 O ATOM 331 CB CYS A 21 5.247 6.286 1.253 1.00 0.00 C ATOM 332 SG CYS A 21 4.284 7.753 0.823 1.00 0.00 S ATOM 0 H CYS A 21 6.728 7.019 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 21 6.792 7.268 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.185 5.576 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.787 5.810 2.119 1.00 0.00 H new HETATM 337 N CY3 A 22 8.007 4.603 1.085 1.00 0.00 N HETATM 338 CA CY3 A 22 8.736 3.330 1.351 1.00 0.00 C HETATM 339 C CY3 A 22 10.164 3.460 0.791 1.00 0.00 C HETATM 340 O CY3 A 22 10.911 2.507 0.710 1.00 0.00 O HETATM 341 CB CY3 A 22 7.990 2.196 0.655 1.00 0.00 C HETATM 342 SG CY3 A 22 6.242 1.931 1.046 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.578 4.631 0.390 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.521 4.738 0.016 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 9.959 5.439 0.451 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 8.066 2.362 -0.420 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.521 1.269 0.873 1.00 0.00 H new HETATM 0 HA CY3 A 22 8.790 3.121 2.419 1.00 0.00 H new TER 350 CY3 A 22