USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, 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 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 -80:sc= -0.0487 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0151 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -151:sc= -1.54 (180deg=-2.7) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.74 F(o=-4.3!,f=-3.7) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.847 5.430 0.360 1.00 0.00 N HETATM 2 CA PCA A 1 -5.781 5.660 1.357 1.00 0.00 C HETATM 3 CB PCA A 1 -6.320 5.114 2.685 1.00 0.00 C HETATM 4 CG PCA A 1 -7.417 4.123 2.318 1.00 0.00 C HETATM 5 CD PCA A 1 -7.887 4.602 0.967 1.00 0.00 C HETATM 6 OE PCA A 1 -8.962 4.333 0.471 1.00 0.00 O HETATM 7 C PCA A 1 -4.470 4.983 0.937 1.00 0.00 C HETATM 8 O PCA A 1 -4.495 3.878 0.430 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.721 5.900 0.672 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.538 6.719 1.449 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.530 4.627 3.256 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.713 5.918 3.307 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.037 3.102 2.272 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -8.225 4.130 3.050 1.00 0.00 H new ATOM 15 N ARG A 2 -3.381 5.676 1.165 1.00 0.00 N ATOM 16 CA ARG A 2 -2.040 5.126 0.802 1.00 0.00 C ATOM 17 C ARG A 2 -1.682 3.982 1.764 1.00 0.00 C ATOM 18 O ARG A 2 -1.283 4.207 2.890 1.00 0.00 O ATOM 19 CB ARG A 2 -1.006 6.277 0.885 1.00 0.00 C ATOM 20 CG ARG A 2 0.424 5.780 0.541 1.00 0.00 C ATOM 21 CD ARG A 2 0.501 5.193 -0.880 1.00 0.00 C ATOM 22 NE ARG A 2 0.100 6.252 -1.858 1.00 0.00 N ATOM 23 CZ ARG A 2 -0.236 5.958 -3.090 1.00 0.00 C ATOM 24 NH1 ARG A 2 -0.232 4.719 -3.506 1.00 0.00 N ATOM 25 NH2 ARG A 2 -0.573 6.937 -3.883 1.00 0.00 N ATOM 0 H ARG A 2 -3.365 6.603 1.589 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.043 4.723 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.291 7.074 0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.013 6.703 1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.127 6.608 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.729 5.023 1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.513 4.847 -1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.157 4.328 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 2 0.088 7.227 -1.558 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.035 3.968 -2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.496 4.503 -4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.570 7.897 -3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.840 6.743 -4.848 1.00 0.00 H new ATOM 39 N LEU A 3 -1.849 2.785 1.267 1.00 0.00 N ATOM 40 CA LEU A 3 -1.550 1.556 2.060 1.00 0.00 C ATOM 41 C LEU A 3 -0.069 1.437 2.457 1.00 0.00 C ATOM 42 O LEU A 3 0.249 1.292 3.619 1.00 0.00 O ATOM 43 CB LEU A 3 -2.010 0.309 1.219 1.00 0.00 C ATOM 44 CG LEU A 3 -1.273 0.067 -0.156 1.00 0.00 C ATOM 45 CD1 LEU A 3 -1.880 -1.188 -0.821 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.376 1.245 -1.156 1.00 0.00 C ATOM 0 H LEU A 3 -2.188 2.604 0.322 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.098 1.611 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.882 -0.582 1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.077 0.408 1.020 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.215 -0.049 0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.383 -1.371 -1.774 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.741 -2.049 -0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.945 -1.030 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.842 0.992 -2.072 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.424 1.435 -1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.935 2.138 -0.713 1.00 0.00 H new ATOM 58 N CYS A 4 0.777 1.497 1.466 1.00 0.00 N ATOM 59 CA CYS A 4 2.256 1.405 1.625 1.00 0.00 C ATOM 60 C CYS A 4 2.823 2.360 2.688 1.00 0.00 C ATOM 61 O CYS A 4 3.390 1.929 3.674 1.00 0.00 O ATOM 62 CB CYS A 4 2.913 1.724 0.282 1.00 0.00 C ATOM 63 SG CYS A 4 2.386 0.849 -1.210 1.00 0.00 S ATOM 0 H CYS A 4 0.483 1.613 0.496 1.00 0.00 H new ATOM 0 HA CYS A 4 2.476 0.391 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.776 2.790 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.984 1.555 0.396 1.00 0.00 H new ATOM 68 N CYS A 5 2.638 3.632 2.441 1.00 0.00 N ATOM 69 CA CYS A 5 3.146 4.681 3.382 1.00 0.00 C ATOM 70 C CYS A 5 2.325 4.719 4.674 1.00 0.00 C ATOM 71 O CYS A 5 2.867 4.920 5.744 1.00 0.00 O ATOM 72 CB CYS A 5 3.076 6.061 2.704 1.00 0.00 C ATOM 73 SG CYS A 5 3.987 7.382 3.541 1.00 0.00 S ATOM 0 H CYS A 5 2.152 3.994 1.620 1.00 0.00 H new ATOM 0 HA CYS A 5 4.177 4.433 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.457 5.967 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.030 6.357 2.626 1.00 0.00 H new ATOM 78 N GLY A 6 1.038 4.524 4.528 1.00 0.00 N ATOM 79 CA GLY A 6 0.116 4.536 5.705 1.00 0.00 C ATOM 80 C GLY A 6 0.474 3.436 6.708 1.00 0.00 C ATOM 81 O GLY A 6 0.373 3.636 7.903 1.00 0.00 O ATOM 0 H GLY A 6 0.582 4.355 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.164 5.508 6.196 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.911 4.401 5.366 1.00 0.00 H new ATOM 85 N PHE A 7 0.882 2.307 6.182 1.00 0.00 N ATOM 86 CA PHE A 7 1.262 1.151 7.046 1.00 0.00 C ATOM 87 C PHE A 7 2.151 0.099 6.333 1.00 0.00 C ATOM 88 O PHE A 7 1.962 -0.226 5.171 1.00 0.00 O ATOM 89 CB PHE A 7 -0.046 0.500 7.579 1.00 0.00 C ATOM 90 CG PHE A 7 -1.016 0.120 6.448 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.809 -1.013 5.694 1.00 0.00 C ATOM 92 CD2 PHE A 7 -2.119 0.911 6.183 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.685 -1.359 4.688 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.998 0.569 5.178 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.782 -0.567 4.430 1.00 0.00 C ATOM 0 H PHE A 7 0.968 2.138 5.180 1.00 0.00 H new ATOM 0 HA PHE A 7 1.876 1.530 7.863 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.204 -0.391 8.154 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.541 1.191 8.261 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.049 -1.638 5.893 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.293 1.802 6.767 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.512 -2.250 4.103 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.857 1.192 4.977 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.471 -0.836 3.643 1.00 0.00 H new HETATM 105 N HYP A 8 3.110 -0.411 7.079 1.00 0.00 N HETATM 106 CA HYP A 8 4.228 -1.194 6.523 1.00 0.00 C HETATM 107 C HYP A 8 3.791 -2.532 5.915 1.00 0.00 C HETATM 108 O HYP A 8 4.607 -3.212 5.321 1.00 0.00 O HETATM 109 CB HYP A 8 5.197 -1.358 7.690 1.00 0.00 C HETATM 110 CG HYP A 8 4.309 -1.315 8.884 1.00 0.00 C HETATM 111 CD HYP A 8 3.242 -0.310 8.551 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.044 -0.908 10.029 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.529 0.695 8.859 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.303 -0.542 9.054 1.00 0.00 H new HETATM 0 HG HYP A 8 3.883 -2.292 9.113 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.449 -0.882 10.807 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.744 -2.299 7.629 1.00 0.00 H new HETATM 0 HB2 HYP A 8 5.939 -0.560 7.712 1.00 0.00 H new HETATM 0 HA HYP A 8 4.691 -0.685 5.678 1.00 0.00 H new ATOM 120 N LYS A 9 2.531 -2.858 6.083 1.00 0.00 N ATOM 121 CA LYS A 9 2.014 -4.141 5.528 1.00 0.00 C ATOM 122 C LYS A 9 2.141 -4.122 4.006 1.00 0.00 C ATOM 123 O LYS A 9 2.445 -5.150 3.430 1.00 0.00 O ATOM 124 CB LYS A 9 0.528 -4.327 5.931 1.00 0.00 C ATOM 125 CG LYS A 9 -0.050 -5.682 5.423 1.00 0.00 C ATOM 126 CD LYS A 9 0.720 -6.910 5.980 1.00 0.00 C ATOM 127 CE LYS A 9 0.658 -6.948 7.521 1.00 0.00 C ATOM 128 NZ LYS A 9 1.379 -8.152 8.026 1.00 0.00 N ATOM 0 H LYS A 9 1.844 -2.291 6.579 1.00 0.00 H new ATOM 0 HA LYS A 9 2.596 -4.971 5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.438 -4.279 7.016 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.063 -3.506 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.099 -5.755 5.711 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.016 -5.701 4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.294 -7.827 5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.760 -6.870 5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.106 -6.044 7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.380 -6.969 7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.334 -8.173 9.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.933 -9.010 7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.373 -8.114 7.723 1.00 0.00 H new ATOM 142 N SER A 10 1.918 -2.980 3.389 1.00 0.00 N ATOM 143 CA SER A 10 2.042 -2.954 1.902 1.00 0.00 C ATOM 144 C SER A 10 3.454 -2.521 1.494 1.00 0.00 C ATOM 145 O SER A 10 3.983 -3.016 0.523 1.00 0.00 O ATOM 146 CB SER A 10 0.992 -1.989 1.356 1.00 0.00 C ATOM 147 OG SER A 10 -0.241 -2.564 1.764 1.00 0.00 O ATOM 0 H SER A 10 1.665 -2.098 3.835 1.00 0.00 H new ATOM 0 HA SER A 10 1.875 -3.949 1.489 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.120 -0.986 1.763 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.054 -1.903 0.271 1.00 0.00 H new ATOM 0 HG SER A 10 -0.481 -3.291 1.153 1.00 0.00 H new ATOM 153 N CYS A 11 4.010 -1.617 2.260 1.00 0.00 N ATOM 154 CA CYS A 11 5.387 -1.050 2.040 1.00 0.00 C ATOM 155 C CYS A 11 6.473 -1.998 1.487 1.00 0.00 C ATOM 156 O CYS A 11 7.335 -1.562 0.747 1.00 0.00 O ATOM 157 CB CYS A 11 5.840 -0.481 3.377 1.00 0.00 C ATOM 158 SG CYS A 11 7.431 0.362 3.546 1.00 0.00 S ATOM 0 H CYS A 11 3.541 -1.225 3.076 1.00 0.00 H new ATOM 0 HA CYS A 11 5.284 -0.313 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.072 0.221 3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.839 -1.305 4.090 1.00 0.00 H new ATOM 163 N ARG A 12 6.403 -3.255 1.853 1.00 0.00 N ATOM 164 CA ARG A 12 7.412 -4.261 1.379 1.00 0.00 C ATOM 165 C ARG A 12 6.941 -4.931 0.067 1.00 0.00 C ATOM 166 O ARG A 12 7.354 -6.019 -0.283 1.00 0.00 O ATOM 167 CB ARG A 12 7.593 -5.270 2.551 1.00 0.00 C ATOM 168 CG ARG A 12 8.727 -6.294 2.272 1.00 0.00 C ATOM 169 CD ARG A 12 8.920 -7.210 3.494 1.00 0.00 C ATOM 170 NE ARG A 12 9.325 -6.367 4.662 1.00 0.00 N ATOM 171 CZ ARG A 12 9.767 -6.898 5.774 1.00 0.00 C ATOM 172 NH1 ARG A 12 9.869 -8.195 5.900 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.100 -6.093 6.745 1.00 0.00 N ATOM 0 H ARG A 12 5.682 -3.633 2.467 1.00 0.00 H new ATOM 0 HA ARG A 12 8.370 -3.803 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.816 -4.724 3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.657 -5.803 2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.481 -6.892 1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.656 -5.769 2.050 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.997 -7.745 3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.682 -7.961 3.287 1.00 0.00 H new ATOM 0 HE ARG A 12 9.255 -5.352 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.603 -8.805 5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.215 -8.597 6.771 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.012 -5.084 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.448 -6.473 7.625 1.00 0.00 H new ATOM 187 N SER A 13 6.077 -4.238 -0.630 1.00 0.00 N ATOM 188 CA SER A 13 5.522 -4.744 -1.928 1.00 0.00 C ATOM 189 C SER A 13 6.230 -4.047 -3.090 1.00 0.00 C ATOM 190 O SER A 13 6.655 -2.914 -2.960 1.00 0.00 O ATOM 191 CB SER A 13 4.015 -4.446 -1.991 1.00 0.00 C ATOM 192 OG SER A 13 3.601 -4.942 -3.258 1.00 0.00 O ATOM 0 H SER A 13 5.724 -3.323 -0.350 1.00 0.00 H new ATOM 0 HA SER A 13 5.682 -5.820 -1.998 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.480 -4.938 -1.179 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.819 -3.378 -1.901 1.00 0.00 H new ATOM 0 HG SER A 13 2.640 -4.788 -3.372 1.00 0.00 H new ATOM 198 N ARG A 14 6.329 -4.755 -4.189 1.00 0.00 N ATOM 199 CA ARG A 14 6.993 -4.201 -5.410 1.00 0.00 C ATOM 200 C ARG A 14 6.289 -2.897 -5.818 1.00 0.00 C ATOM 201 O ARG A 14 6.917 -1.958 -6.266 1.00 0.00 O ATOM 202 CB ARG A 14 6.902 -5.254 -6.537 1.00 0.00 C ATOM 203 CG ARG A 14 7.565 -4.751 -7.853 1.00 0.00 C ATOM 204 CD ARG A 14 9.054 -4.395 -7.638 1.00 0.00 C ATOM 205 NE ARG A 14 9.769 -5.605 -7.123 1.00 0.00 N ATOM 206 CZ ARG A 14 10.945 -5.517 -6.550 1.00 0.00 C ATOM 207 NH1 ARG A 14 11.533 -4.358 -6.412 1.00 0.00 N ATOM 208 NH2 ARG A 14 11.504 -6.615 -6.126 1.00 0.00 N ATOM 0 H ARG A 14 5.973 -5.705 -4.293 1.00 0.00 H new ATOM 0 HA ARG A 14 8.042 -3.979 -5.215 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.388 -6.175 -6.214 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.856 -5.495 -6.726 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.481 -5.520 -8.621 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.030 -3.875 -8.219 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.502 -4.062 -8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.147 -3.572 -6.930 1.00 0.00 H new ATOM 0 HE ARG A 14 9.330 -6.521 -7.220 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.077 -3.511 -6.752 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.448 -4.300 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.027 -7.509 -6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.419 -6.581 -5.676 1.00 0.00 H new ATOM 222 N GLN A 15 4.992 -2.906 -5.635 1.00 0.00 N ATOM 223 CA GLN A 15 4.142 -1.724 -5.971 1.00 0.00 C ATOM 224 C GLN A 15 4.512 -0.547 -5.057 1.00 0.00 C ATOM 225 O GLN A 15 4.425 0.599 -5.457 1.00 0.00 O ATOM 226 CB GLN A 15 2.669 -2.126 -5.774 1.00 0.00 C ATOM 227 CG GLN A 15 1.725 -0.952 -6.111 1.00 0.00 C ATOM 228 CD GLN A 15 0.279 -1.401 -5.876 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.467 -1.659 -6.800 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.152 -1.507 -4.649 1.00 0.00 N ATOM 0 H GLN A 15 4.476 -3.701 -5.258 1.00 0.00 H new ATOM 0 HA GLN A 15 4.302 -1.413 -7.003 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.434 -2.980 -6.409 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.509 -2.441 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.959 -0.089 -5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.861 -0.643 -7.147 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.470 -1.292 -3.870 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.111 -1.805 -4.469 1.00 0.00 H new ATOM 239 N CYS A 16 4.913 -0.881 -3.855 1.00 0.00 N ATOM 240 CA CYS A 16 5.304 0.155 -2.856 1.00 0.00 C ATOM 241 C CYS A 16 6.767 0.606 -2.958 1.00 0.00 C ATOM 242 O CYS A 16 7.116 1.631 -2.403 1.00 0.00 O ATOM 243 CB CYS A 16 5.058 -0.386 -1.463 1.00 0.00 C ATOM 244 SG CYS A 16 3.377 -0.893 -1.039 1.00 0.00 S ATOM 0 H CYS A 16 4.986 -1.842 -3.522 1.00 0.00 H new ATOM 0 HA CYS A 16 4.692 1.032 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.713 -1.245 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.368 0.377 -0.748 1.00 0.00 H new ATOM 249 N LYS A 17 7.585 -0.154 -3.647 1.00 0.00 N ATOM 250 CA LYS A 17 9.027 0.234 -3.785 1.00 0.00 C ATOM 251 C LYS A 17 9.216 1.655 -4.373 1.00 0.00 C ATOM 252 O LYS A 17 10.007 2.405 -3.835 1.00 0.00 O ATOM 253 CB LYS A 17 9.761 -0.791 -4.693 1.00 0.00 C ATOM 254 CG LYS A 17 9.730 -2.212 -4.086 1.00 0.00 C ATOM 255 CD LYS A 17 10.457 -2.269 -2.719 1.00 0.00 C ATOM 256 CE LYS A 17 10.439 -3.710 -2.175 1.00 0.00 C ATOM 257 NZ LYS A 17 9.039 -4.177 -1.967 1.00 0.00 N ATOM 0 H LYS A 17 7.320 -1.020 -4.117 1.00 0.00 H new ATOM 0 HA LYS A 17 9.450 0.236 -2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.294 -0.805 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.795 -0.478 -4.835 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.695 -2.532 -3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.199 -2.913 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.486 -1.926 -2.830 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.971 -1.598 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.949 -4.374 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.987 -3.756 -1.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.017 -4.874 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.436 -3.367 -1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.686 -4.617 -2.841 1.00 0.00 H new HETATM 271 N HYP A 18 8.514 2.005 -5.434 1.00 0.00 N HETATM 272 CA HYP A 18 8.616 3.358 -6.025 1.00 0.00 C HETATM 273 C HYP A 18 8.067 4.489 -5.128 1.00 0.00 C HETATM 274 O HYP A 18 8.090 5.632 -5.544 1.00 0.00 O HETATM 275 CB HYP A 18 7.878 3.245 -7.360 1.00 0.00 C HETATM 276 CG HYP A 18 6.883 2.168 -7.124 1.00 0.00 C HETATM 277 CD HYP A 18 7.554 1.185 -6.207 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.523 1.540 -8.346 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.062 0.400 -6.768 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.833 0.694 -5.553 1.00 0.00 H new HETATM 0 HG HYP A 18 5.965 2.563 -6.689 1.00 0.00 H new HETATM 0 HD1 HYP A 18 5.868 0.832 -8.170 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.395 4.184 -7.631 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.558 2.990 -8.173 1.00 0.00 H new HETATM 0 HA HYP A 18 9.658 3.652 -6.148 1.00 0.00 H new ATOM 286 N HIS A 19 7.601 4.154 -3.948 1.00 0.00 N ATOM 287 CA HIS A 19 7.055 5.207 -3.034 1.00 0.00 C ATOM 288 C HIS A 19 8.212 5.876 -2.300 1.00 0.00 C ATOM 289 O HIS A 19 9.176 5.224 -1.956 1.00 0.00 O ATOM 290 CB HIS A 19 6.097 4.575 -2.004 1.00 0.00 C ATOM 291 CG HIS A 19 4.875 3.962 -2.704 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.734 3.341 -3.935 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.685 3.935 -2.203 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.483 2.971 -4.121 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.873 3.357 -3.029 1.00 0.00 N flip ATOM 0 H HIS A 19 7.575 3.203 -3.580 1.00 0.00 H new ATOM 0 HA HIS A 19 6.507 5.943 -3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.621 3.806 -1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.772 5.332 -1.290 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.409 4.335 -1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.059 2.466 -4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.878 3.219 -2.851 1.00 0.00 H new ATOM 303 N ARG A 20 8.085 7.158 -2.081 1.00 0.00 N ATOM 304 CA ARG A 20 9.157 7.918 -1.367 1.00 0.00 C ATOM 305 C ARG A 20 9.189 7.524 0.120 1.00 0.00 C ATOM 306 O ARG A 20 10.150 7.792 0.812 1.00 0.00 O ATOM 307 CB ARG A 20 8.882 9.436 -1.514 1.00 0.00 C ATOM 308 CG ARG A 20 9.082 9.948 -2.976 1.00 0.00 C ATOM 309 CD ARG A 20 8.185 9.244 -4.023 1.00 0.00 C ATOM 310 NE ARG A 20 6.747 9.398 -3.633 1.00 0.00 N ATOM 311 CZ ARG A 20 6.080 10.501 -3.866 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.653 11.519 -4.453 1.00 0.00 N ATOM 313 NH2 ARG A 20 4.830 10.550 -3.498 1.00 0.00 N ATOM 0 H ARG A 20 7.281 7.716 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 20 10.126 7.679 -1.804 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.861 9.648 -1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.545 9.987 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.882 11.019 -3.004 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.126 9.811 -3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.353 9.675 -5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.444 8.187 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 20 6.273 8.621 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.631 11.460 -4.736 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.122 12.372 -4.628 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.400 9.744 -3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.282 11.394 -3.665 1.00 0.00 H new ATOM 327 N CYS A 21 8.124 6.894 0.550 1.00 0.00 N ATOM 328 CA CYS A 21 7.999 6.441 1.971 1.00 0.00 C ATOM 329 C CYS A 21 8.585 5.025 2.104 1.00 0.00 C ATOM 330 O CYS A 21 8.952 4.603 3.185 1.00 0.00 O ATOM 331 CB CYS A 21 6.530 6.365 2.382 1.00 0.00 C ATOM 332 SG CYS A 21 5.427 7.784 2.182 1.00 0.00 S ATOM 0 H CYS A 21 7.320 6.670 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 21 8.529 7.153 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.087 5.537 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.508 6.091 3.437 1.00 0.00 H new HETATM 337 N CY3 A 22 8.646 4.346 0.986 1.00 0.00 N HETATM 338 CA CY3 A 22 9.175 2.954 0.928 1.00 0.00 C HETATM 339 C CY3 A 22 9.933 2.788 -0.378 1.00 0.00 C HETATM 340 O CY3 A 22 9.750 1.853 -1.128 1.00 0.00 O HETATM 341 CB CY3 A 22 7.948 2.029 1.048 1.00 0.00 C HETATM 342 SG CY3 A 22 7.122 2.147 2.655 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.803 3.712 -0.673 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.340 3.650 -1.538 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.947 4.498 -0.039 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.236 2.277 0.261 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.260 0.998 0.882 1.00 0.00 H new HETATM 0 HA CY3 A 22 9.876 2.712 1.727 1.00 0.00 H new HETATM 0 H CY3 A 22 8.826 4.992 0.218 1.00 0.00 H new TER 350 CY3 A 22