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 105:sc= 0.279 USER MOD Single : A 13 SER OG : rot -89:sc= 1.37 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.093 (180deg=-0.546) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.48 F(o=-3.8!,f=-2.5) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.841 6.717 0.213 1.00 0.00 N HETATM 2 CA PCA A 1 -5.599 6.135 1.549 1.00 0.00 C HETATM 3 CB PCA A 1 -6.316 4.783 1.553 1.00 0.00 C HETATM 4 CG PCA A 1 -6.391 4.359 0.092 1.00 0.00 C HETATM 5 CD PCA A 1 -6.411 5.678 -0.644 1.00 0.00 C HETATM 6 OE PCA A 1 -6.836 5.840 -1.771 1.00 0.00 O HETATM 7 C PCA A 1 -4.099 5.999 1.835 1.00 0.00 C HETATM 8 O PCA A 1 -3.315 5.902 0.909 1.00 0.00 O HETATM 0 H2 PCA A 1 -6.865 6.796 0.049 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.983 6.776 2.342 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.769 4.050 2.147 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -7.311 4.868 1.989 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -5.535 3.749 -0.196 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -7.285 3.769 -0.112 1.00 0.00 H new ATOM 15 N ARG A 2 -3.762 5.997 3.101 1.00 0.00 N ATOM 16 CA ARG A 2 -2.328 5.868 3.502 1.00 0.00 C ATOM 17 C ARG A 2 -1.974 4.373 3.465 1.00 0.00 C ATOM 18 O ARG A 2 -1.958 3.688 4.470 1.00 0.00 O ATOM 19 CB ARG A 2 -2.149 6.448 4.924 1.00 0.00 C ATOM 20 CG ARG A 2 -2.584 7.930 4.946 1.00 0.00 C ATOM 21 CD ARG A 2 -2.362 8.535 6.350 1.00 0.00 C ATOM 22 NE ARG A 2 -3.186 7.787 7.356 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.690 6.831 8.107 1.00 0.00 C ATOM 24 NH1 ARG A 2 -1.435 6.476 8.013 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.494 6.247 8.951 1.00 0.00 N ATOM 0 H ARG A 2 -4.420 6.079 3.876 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.670 6.417 2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.742 5.875 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.107 6.361 5.233 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.016 8.494 4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.635 8.011 4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.307 8.482 6.617 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.638 9.589 6.351 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.171 8.031 7.461 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.821 6.944 7.347 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.070 5.731 8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.470 6.537 9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.147 5.500 9.552 1.00 0.00 H new ATOM 39 N LEU A 3 -1.701 3.926 2.266 1.00 0.00 N ATOM 40 CA LEU A 3 -1.333 2.500 2.005 1.00 0.00 C ATOM 41 C LEU A 3 0.133 2.329 2.471 1.00 0.00 C ATOM 42 O LEU A 3 0.408 2.481 3.642 1.00 0.00 O ATOM 43 CB LEU A 3 -1.554 2.291 0.474 1.00 0.00 C ATOM 44 CG LEU A 3 -1.356 0.822 0.000 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.399 -0.102 0.653 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.509 0.761 -1.532 1.00 0.00 C ATOM 0 H LEU A 3 -1.719 4.510 1.430 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.922 1.753 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.563 2.612 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.865 2.934 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.361 0.487 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.245 -1.125 0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.292 -0.063 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.401 0.227 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.371 -0.266 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.505 1.105 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.759 1.400 -1.998 1.00 0.00 H new ATOM 58 N CYS A 4 1.014 2.013 1.555 1.00 0.00 N ATOM 59 CA CYS A 4 2.477 1.815 1.807 1.00 0.00 C ATOM 60 C CYS A 4 3.028 2.760 2.899 1.00 0.00 C ATOM 61 O CYS A 4 3.605 2.326 3.877 1.00 0.00 O ATOM 62 CB CYS A 4 3.216 2.068 0.483 1.00 0.00 C ATOM 63 SG CYS A 4 2.626 1.271 -1.030 1.00 0.00 S ATOM 0 H CYS A 4 0.758 1.876 0.577 1.00 0.00 H new ATOM 0 HA CYS A 4 2.633 0.799 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.214 3.144 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.255 1.770 0.626 1.00 0.00 H new ATOM 68 N CYS A 5 2.815 4.034 2.681 1.00 0.00 N ATOM 69 CA CYS A 5 3.288 5.087 3.636 1.00 0.00 C ATOM 70 C CYS A 5 2.633 4.977 5.027 1.00 0.00 C ATOM 71 O CYS A 5 3.296 5.143 6.033 1.00 0.00 O ATOM 72 CB CYS A 5 2.969 6.481 3.059 1.00 0.00 C ATOM 73 SG CYS A 5 3.523 6.909 1.394 1.00 0.00 S ATOM 0 H CYS A 5 2.323 4.397 1.865 1.00 0.00 H new ATOM 0 HA CYS A 5 4.361 4.940 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.886 6.603 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.389 7.220 3.742 1.00 0.00 H new ATOM 78 N GLY A 6 1.353 4.696 5.036 1.00 0.00 N ATOM 79 CA GLY A 6 0.598 4.568 6.321 1.00 0.00 C ATOM 80 C GLY A 6 0.921 3.312 7.130 1.00 0.00 C ATOM 81 O GLY A 6 1.110 3.400 8.328 1.00 0.00 O ATOM 0 H GLY A 6 0.792 4.548 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.805 5.443 6.937 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.470 4.578 6.102 1.00 0.00 H new ATOM 85 N PHE A 7 0.975 2.186 6.462 1.00 0.00 N ATOM 86 CA PHE A 7 1.279 0.902 7.166 1.00 0.00 C ATOM 87 C PHE A 7 2.096 -0.118 6.333 1.00 0.00 C ATOM 88 O PHE A 7 1.899 -0.282 5.140 1.00 0.00 O ATOM 89 CB PHE A 7 -0.069 0.287 7.617 1.00 0.00 C ATOM 90 CG PHE A 7 -1.034 0.101 6.432 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.950 -1.016 5.626 1.00 0.00 C ATOM 92 CD2 PHE A 7 -2.005 1.051 6.169 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.823 -1.187 4.572 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.878 0.881 5.115 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.788 -0.237 4.317 1.00 0.00 C ATOM 0 H PHE A 7 0.821 2.101 5.457 1.00 0.00 H new ATOM 0 HA PHE A 7 1.925 1.134 8.013 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.112 -0.676 8.094 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.531 0.931 8.365 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.194 -1.762 5.822 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.080 1.930 6.792 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.750 -2.065 3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.634 1.626 4.915 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.473 -0.369 3.492 1.00 0.00 H new HETATM 105 N HYP A 8 2.999 -0.784 7.022 1.00 0.00 N HETATM 106 CA HYP A 8 4.110 -1.518 6.393 1.00 0.00 C HETATM 107 C HYP A 8 3.654 -2.758 5.618 1.00 0.00 C HETATM 108 O HYP A 8 4.438 -3.324 4.879 1.00 0.00 O HETATM 109 CB HYP A 8 5.047 -1.855 7.543 1.00 0.00 C HETATM 110 CG HYP A 8 4.115 -2.000 8.695 1.00 0.00 C HETATM 111 CD HYP A 8 3.071 -0.932 8.494 1.00 0.00 C HETATM 112 OD1 HYP A 8 4.805 -1.815 9.923 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.356 0.003 8.977 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.110 -1.228 8.914 1.00 0.00 H new HETATM 0 HG HYP A 8 3.670 -2.994 8.740 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.177 -1.912 10.669 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.604 -2.773 7.355 1.00 0.00 H new HETATM 0 HB2 HYP A 8 5.780 -1.066 7.712 1.00 0.00 H new HETATM 0 HA HYP A 8 4.602 -0.917 5.629 1.00 0.00 H new ATOM 120 N LYS A 9 2.411 -3.127 5.816 1.00 0.00 N ATOM 121 CA LYS A 9 1.865 -4.323 5.114 1.00 0.00 C ATOM 122 C LYS A 9 1.959 -4.104 3.606 1.00 0.00 C ATOM 123 O LYS A 9 2.230 -5.046 2.885 1.00 0.00 O ATOM 124 CB LYS A 9 0.388 -4.538 5.537 1.00 0.00 C ATOM 125 CG LYS A 9 -0.236 -5.787 4.843 1.00 0.00 C ATOM 126 CD LYS A 9 0.519 -7.107 5.171 1.00 0.00 C ATOM 127 CE LYS A 9 0.490 -7.400 6.684 1.00 0.00 C ATOM 128 NZ LYS A 9 1.199 -8.680 6.961 1.00 0.00 N ATOM 0 H LYS A 9 1.754 -2.650 6.434 1.00 0.00 H new ATOM 0 HA LYS A 9 2.440 -5.209 5.382 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.333 -4.658 6.619 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.195 -3.652 5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.277 -5.884 5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.236 -5.634 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.063 -7.935 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.552 -7.033 4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.964 -6.585 7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.541 -7.461 7.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.178 -8.875 7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.729 -9.455 6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.187 -8.606 6.643 1.00 0.00 H new ATOM 142 N SER A 10 1.744 -2.884 3.164 1.00 0.00 N ATOM 143 CA SER A 10 1.834 -2.644 1.697 1.00 0.00 C ATOM 144 C SER A 10 3.293 -2.335 1.352 1.00 0.00 C ATOM 145 O SER A 10 3.850 -2.922 0.449 1.00 0.00 O ATOM 146 CB SER A 10 0.923 -1.472 1.347 1.00 0.00 C ATOM 147 OG SER A 10 -0.362 -1.926 1.741 1.00 0.00 O ATOM 0 H SER A 10 1.518 -2.072 3.739 1.00 0.00 H new ATOM 0 HA SER A 10 1.516 -3.516 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.210 -0.566 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.958 -1.239 0.283 1.00 0.00 H new ATOM 0 HG SER A 10 -0.624 -1.484 2.575 1.00 0.00 H new ATOM 153 N CYS A 11 3.849 -1.420 2.104 1.00 0.00 N ATOM 154 CA CYS A 11 5.268 -0.938 1.963 1.00 0.00 C ATOM 155 C CYS A 11 6.324 -1.997 1.597 1.00 0.00 C ATOM 156 O CYS A 11 7.305 -1.697 0.942 1.00 0.00 O ATOM 157 CB CYS A 11 5.647 -0.296 3.278 1.00 0.00 C ATOM 158 SG CYS A 11 7.230 0.556 3.466 1.00 0.00 S ATOM 0 H CYS A 11 3.346 -0.956 2.860 1.00 0.00 H new ATOM 0 HA CYS A 11 5.275 -0.255 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.865 0.423 3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.610 -1.076 4.038 1.00 0.00 H new ATOM 163 N ARG A 12 6.074 -3.203 2.035 1.00 0.00 N ATOM 164 CA ARG A 12 6.995 -4.354 1.780 1.00 0.00 C ATOM 165 C ARG A 12 6.763 -4.976 0.385 1.00 0.00 C ATOM 166 O ARG A 12 7.225 -6.065 0.106 1.00 0.00 O ATOM 167 CB ARG A 12 6.735 -5.355 2.945 1.00 0.00 C ATOM 168 CG ARG A 12 7.609 -6.649 2.959 1.00 0.00 C ATOM 169 CD ARG A 12 9.129 -6.368 3.066 1.00 0.00 C ATOM 170 NE ARG A 12 9.617 -5.676 1.832 1.00 0.00 N ATOM 171 CZ ARG A 12 10.855 -5.261 1.726 1.00 0.00 C ATOM 172 NH1 ARG A 12 11.701 -5.442 2.705 1.00 0.00 N ATOM 173 NH2 ARG A 12 11.209 -4.669 0.619 1.00 0.00 N ATOM 0 H ARG A 12 5.244 -3.446 2.576 1.00 0.00 H new ATOM 0 HA ARG A 12 8.040 -4.045 1.763 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.889 -4.829 3.887 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.687 -5.652 2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.304 -7.275 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.416 -7.218 2.050 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.331 -5.751 3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.670 -7.304 3.204 1.00 0.00 H new ATOM 0 HE ARG A 12 8.972 -5.524 1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.399 -5.909 3.560 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.663 -5.116 2.614 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.530 -4.541 -0.131 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.165 -4.334 0.503 1.00 0.00 H new ATOM 187 N SER A 13 6.059 -4.261 -0.459 1.00 0.00 N ATOM 188 CA SER A 13 5.771 -4.770 -1.842 1.00 0.00 C ATOM 189 C SER A 13 6.541 -4.012 -2.932 1.00 0.00 C ATOM 190 O SER A 13 7.011 -2.906 -2.736 1.00 0.00 O ATOM 191 CB SER A 13 4.260 -4.647 -2.139 1.00 0.00 C ATOM 192 OG SER A 13 3.986 -3.252 -2.136 1.00 0.00 O ATOM 0 H SER A 13 5.669 -3.342 -0.251 1.00 0.00 H new ATOM 0 HA SER A 13 6.095 -5.810 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.011 -5.094 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.668 -5.165 -1.385 1.00 0.00 H new ATOM 0 HG SER A 13 3.753 -2.966 -1.228 1.00 0.00 H new ATOM 198 N ARG A 14 6.630 -4.670 -4.064 1.00 0.00 N ATOM 199 CA ARG A 14 7.333 -4.110 -5.259 1.00 0.00 C ATOM 200 C ARG A 14 6.508 -2.861 -5.630 1.00 0.00 C ATOM 201 O ARG A 14 7.045 -1.824 -5.966 1.00 0.00 O ATOM 202 CB ARG A 14 7.310 -5.218 -6.354 1.00 0.00 C ATOM 203 CG ARG A 14 8.127 -4.904 -7.642 1.00 0.00 C ATOM 204 CD ARG A 14 7.613 -3.678 -8.412 1.00 0.00 C ATOM 205 NE ARG A 14 8.416 -3.554 -9.668 1.00 0.00 N ATOM 206 CZ ARG A 14 8.560 -2.406 -10.287 1.00 0.00 C ATOM 207 NH1 ARG A 14 8.001 -1.318 -9.824 1.00 0.00 N ATOM 208 NH2 ARG A 14 9.279 -2.388 -11.377 1.00 0.00 N ATOM 0 H ARG A 14 6.233 -5.598 -4.211 1.00 0.00 H new ATOM 0 HA ARG A 14 8.376 -3.828 -5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.691 -6.142 -5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.274 -5.403 -6.638 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.170 -4.741 -7.370 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.101 -5.773 -8.300 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.554 -3.791 -8.646 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.712 -2.778 -7.806 1.00 0.00 H new ATOM 0 HE ARG A 14 8.864 -4.385 -10.054 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.444 -1.354 -8.970 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.122 -0.433 -10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.707 -3.248 -11.720 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.413 -1.514 -11.885 1.00 0.00 H new ATOM 222 N GLN A 15 5.209 -3.017 -5.539 1.00 0.00 N ATOM 223 CA GLN A 15 4.254 -1.911 -5.856 1.00 0.00 C ATOM 224 C GLN A 15 4.586 -0.672 -5.005 1.00 0.00 C ATOM 225 O GLN A 15 4.420 0.442 -5.460 1.00 0.00 O ATOM 226 CB GLN A 15 2.827 -2.414 -5.561 1.00 0.00 C ATOM 227 CG GLN A 15 1.780 -1.325 -5.880 1.00 0.00 C ATOM 228 CD GLN A 15 0.386 -1.881 -5.574 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.393 -2.175 -6.459 1.00 0.00 O ATOM 230 NE2 GLN A 15 0.032 -2.044 -4.328 1.00 0.00 N ATOM 0 H GLN A 15 4.761 -3.887 -5.251 1.00 0.00 H new ATOM 0 HA GLN A 15 4.332 -1.625 -6.905 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.622 -3.306 -6.154 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.749 -2.703 -4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.970 -0.432 -5.285 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.848 -1.030 -6.927 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.679 -1.800 -3.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.891 -2.415 -4.105 1.00 0.00 H new ATOM 239 N CYS A 16 5.043 -0.917 -3.800 1.00 0.00 N ATOM 240 CA CYS A 16 5.402 0.201 -2.881 1.00 0.00 C ATOM 241 C CYS A 16 6.863 0.645 -2.997 1.00 0.00 C ATOM 242 O CYS A 16 7.219 1.691 -2.492 1.00 0.00 O ATOM 243 CB CYS A 16 5.144 -0.205 -1.444 1.00 0.00 C ATOM 244 SG CYS A 16 3.443 -0.569 -0.961 1.00 0.00 S ATOM 0 H CYS A 16 5.182 -1.851 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 16 4.775 1.042 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.748 -1.087 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.511 0.594 -0.800 1.00 0.00 H new ATOM 249 N LYS A 17 7.664 -0.158 -3.652 1.00 0.00 N ATOM 250 CA LYS A 17 9.109 0.184 -3.825 1.00 0.00 C ATOM 251 C LYS A 17 9.316 1.599 -4.437 1.00 0.00 C ATOM 252 O LYS A 17 10.132 2.340 -3.924 1.00 0.00 O ATOM 253 CB LYS A 17 9.759 -0.908 -4.724 1.00 0.00 C ATOM 254 CG LYS A 17 11.272 -0.661 -4.956 1.00 0.00 C ATOM 255 CD LYS A 17 12.058 -0.683 -3.621 1.00 0.00 C ATOM 256 CE LYS A 17 13.558 -0.462 -3.898 1.00 0.00 C ATOM 257 NZ LYS A 17 14.091 -1.550 -4.768 1.00 0.00 N ATOM 0 H LYS A 17 7.377 -1.040 -4.076 1.00 0.00 H new ATOM 0 HA LYS A 17 9.586 0.208 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.620 -1.885 -4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.247 -0.935 -5.686 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.668 -1.424 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.414 0.301 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.683 0.094 -2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.908 -1.637 -3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.707 0.504 -4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.108 -0.437 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.127 -1.582 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.692 -2.462 -4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.825 -1.366 -5.756 1.00 0.00 H new HETATM 271 N HYP A 18 8.601 1.951 -5.489 1.00 0.00 N HETATM 272 CA HYP A 18 8.726 3.289 -6.105 1.00 0.00 C HETATM 273 C HYP A 18 8.134 4.443 -5.264 1.00 0.00 C HETATM 274 O HYP A 18 8.194 5.576 -5.703 1.00 0.00 O HETATM 275 CB HYP A 18 8.052 3.140 -7.467 1.00 0.00 C HETATM 276 CG HYP A 18 7.016 2.098 -7.234 1.00 0.00 C HETATM 277 CD HYP A 18 7.604 1.145 -6.229 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.714 1.415 -8.443 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.070 0.290 -6.719 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.838 0.751 -5.561 1.00 0.00 H new HETATM 0 HG HYP A 18 6.086 2.538 -6.873 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.032 0.732 -8.271 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.609 4.079 -7.799 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.763 2.834 -8.234 1.00 0.00 H new HETATM 0 HA HYP A 18 9.772 3.584 -6.184 1.00 0.00 H new ATOM 286 N HIS A 19 7.592 4.138 -4.107 1.00 0.00 N ATOM 287 CA HIS A 19 7.003 5.223 -3.253 1.00 0.00 C ATOM 288 C HIS A 19 8.112 5.927 -2.481 1.00 0.00 C ATOM 289 O HIS A 19 9.074 5.301 -2.087 1.00 0.00 O ATOM 290 CB HIS A 19 5.999 4.636 -2.238 1.00 0.00 C ATOM 291 CG HIS A 19 4.794 4.013 -2.953 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.713 3.216 -4.080 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.566 4.153 -2.577 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.455 2.913 -4.335 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.784 3.511 -3.384 1.00 0.00 N flip ATOM 0 H HIS A 19 7.532 3.196 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 19 6.487 5.927 -3.906 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.494 3.881 -1.627 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.659 5.421 -1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.241 4.721 -1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.068 2.310 -5.143 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.769 3.476 -3.290 1.00 0.00 H new ATOM 303 N ARG A 20 7.949 7.210 -2.285 1.00 0.00 N ATOM 304 CA ARG A 20 8.976 8.000 -1.534 1.00 0.00 C ATOM 305 C ARG A 20 8.973 7.562 -0.059 1.00 0.00 C ATOM 306 O ARG A 20 9.923 7.787 0.666 1.00 0.00 O ATOM 307 CB ARG A 20 8.631 9.495 -1.652 1.00 0.00 C ATOM 308 CG ARG A 20 8.665 9.897 -3.141 1.00 0.00 C ATOM 309 CD ARG A 20 8.304 11.384 -3.291 1.00 0.00 C ATOM 310 NE ARG A 20 8.346 11.732 -4.748 1.00 0.00 N ATOM 311 CZ ARG A 20 7.389 11.381 -5.573 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.352 10.710 -5.146 1.00 0.00 N ATOM 313 NH2 ARG A 20 7.506 11.720 -6.826 1.00 0.00 N ATOM 0 H ARG A 20 7.147 7.748 -2.613 1.00 0.00 H new ATOM 0 HA ARG A 20 9.969 7.826 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.644 9.689 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.343 10.093 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.656 9.711 -3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.964 9.285 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.312 11.577 -2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.005 12.004 -2.732 1.00 0.00 H new ATOM 0 HE ARG A 20 9.142 12.257 -5.109 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.281 10.454 -4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.614 10.443 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.324 12.243 -7.139 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.779 11.463 -7.494 1.00 0.00 H new ATOM 327 N CYS A 21 7.885 6.941 0.322 1.00 0.00 N ATOM 328 CA CYS A 21 7.700 6.438 1.714 1.00 0.00 C ATOM 329 C CYS A 21 8.335 5.061 1.910 1.00 0.00 C ATOM 330 O CYS A 21 8.688 4.682 3.010 1.00 0.00 O ATOM 331 CB CYS A 21 6.249 6.321 2.004 1.00 0.00 C ATOM 332 SG CYS A 21 5.257 7.819 1.851 1.00 0.00 S ATOM 0 H CYS A 21 7.094 6.757 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 21 8.183 7.147 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.830 5.568 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.137 5.943 3.020 1.00 0.00 H new HETATM 337 N CY3 A 22 8.454 4.365 0.808 1.00 0.00 N HETATM 338 CA CY3 A 22 9.038 2.997 0.797 1.00 0.00 C HETATM 339 C CY3 A 22 9.878 2.862 -0.463 1.00 0.00 C HETATM 340 O CY3 A 22 9.803 1.904 -1.204 1.00 0.00 O HETATM 341 CB CY3 A 22 7.830 2.052 0.865 1.00 0.00 C HETATM 342 SG CY3 A 22 6.920 2.251 2.418 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.694 3.846 -0.720 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.285 3.815 -1.551 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.742 4.647 -0.090 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.165 2.249 0.024 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.168 1.020 0.769 1.00 0.00 H new HETATM 0 HA CY3 A 22 9.707 2.767 1.626 1.00 0.00 H new HETATM 0 H CY3 A 22 8.655 5.012 0.045 1.00 0.00 H new TER 350 CY3 A 22