USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 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+ 157:sc= -0.11 (180deg=-0.702) USER MOD Single : A 10 SER OG : rot 102:sc= -0.0318 USER MOD Single : A 13 SER OG : rot 180:sc=-0.00278 USER MOD Single : A 15 GLN : amide:sc= -0.432 X(o=-0.43,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -168:sc= -1.55 (180deg=-1.67) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.63! C(o=-5.6!,f=-4.6!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.162 7.577 1.853 1.00 0.00 N HETATM 2 CA PCA A 1 -3.690 7.579 1.713 1.00 0.00 C HETATM 3 CB PCA A 1 -3.127 7.847 3.111 1.00 0.00 C HETATM 4 CG PCA A 1 -4.239 7.502 4.095 1.00 0.00 C HETATM 5 CD PCA A 1 -5.500 7.604 3.274 1.00 0.00 C HETATM 6 OE PCA A 1 -6.621 7.695 3.735 1.00 0.00 O HETATM 7 C PCA A 1 -3.165 6.261 1.133 1.00 0.00 C HETATM 8 O PCA A 1 -3.894 5.288 1.065 1.00 0.00 O HETATM 0 H2 PCA A 1 -5.474 8.487 2.249 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.371 8.347 1.008 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.242 7.239 3.296 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.825 8.889 3.215 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -4.111 6.501 4.507 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.255 8.193 4.938 1.00 0.00 H new ATOM 15 N ARG A 2 -1.918 6.287 0.738 1.00 0.00 N ATOM 16 CA ARG A 2 -1.283 5.069 0.154 1.00 0.00 C ATOM 17 C ARG A 2 -1.069 4.014 1.245 1.00 0.00 C ATOM 18 O ARG A 2 -0.333 4.248 2.181 1.00 0.00 O ATOM 19 CB ARG A 2 0.087 5.416 -0.459 1.00 0.00 C ATOM 20 CG ARG A 2 -0.050 6.435 -1.606 1.00 0.00 C ATOM 21 CD ARG A 2 1.355 6.685 -2.177 1.00 0.00 C ATOM 22 NE ARG A 2 1.252 7.657 -3.312 1.00 0.00 N ATOM 23 CZ ARG A 2 1.840 7.459 -4.468 1.00 0.00 C ATOM 24 NH1 ARG A 2 2.555 6.387 -4.700 1.00 0.00 N ATOM 25 NH2 ARG A 2 1.688 8.371 -5.386 1.00 0.00 N ATOM 0 H ARG A 2 -1.310 7.104 0.795 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.945 4.682 -0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.740 5.822 0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.560 4.508 -0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.715 6.053 -2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.486 7.365 -1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.012 7.079 -1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.794 5.749 -2.521 1.00 0.00 H new ATOM 0 HE ARG A 2 0.703 8.507 -3.181 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.666 5.681 -3.973 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.001 6.258 -5.608 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.128 9.201 -5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.129 8.255 -6.298 1.00 0.00 H new ATOM 39 N LEU A 3 -1.726 2.894 1.083 1.00 0.00 N ATOM 40 CA LEU A 3 -1.629 1.752 2.049 1.00 0.00 C ATOM 41 C LEU A 3 -0.171 1.520 2.506 1.00 0.00 C ATOM 42 O LEU A 3 0.112 1.344 3.674 1.00 0.00 O ATOM 43 CB LEU A 3 -2.216 0.482 1.347 1.00 0.00 C ATOM 44 CG LEU A 3 -1.503 0.025 0.017 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.204 -1.258 -0.491 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.562 1.071 -1.125 1.00 0.00 C ATOM 0 H LEU A 3 -2.348 2.717 0.294 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.199 1.978 2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.182 -0.346 2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.267 0.669 1.125 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.452 -0.126 0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.727 -1.593 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.124 -2.040 0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.256 -1.046 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.049 0.680 -2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.602 1.279 -1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.076 1.991 -0.801 1.00 0.00 H new ATOM 58 N CYS A 4 0.687 1.533 1.520 1.00 0.00 N ATOM 59 CA CYS A 4 2.159 1.349 1.658 1.00 0.00 C ATOM 60 C CYS A 4 2.757 2.248 2.756 1.00 0.00 C ATOM 61 O CYS A 4 3.247 1.771 3.761 1.00 0.00 O ATOM 62 CB CYS A 4 2.818 1.693 0.315 1.00 0.00 C ATOM 63 SG CYS A 4 2.236 0.947 -1.227 1.00 0.00 S ATOM 0 H CYS A 4 0.398 1.675 0.552 1.00 0.00 H new ATOM 0 HA CYS A 4 2.348 0.314 1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.748 2.774 0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.877 1.450 0.407 1.00 0.00 H new ATOM 68 N CYS A 5 2.682 3.533 2.507 1.00 0.00 N ATOM 69 CA CYS A 5 3.223 4.554 3.459 1.00 0.00 C ATOM 70 C CYS A 5 2.440 4.589 4.777 1.00 0.00 C ATOM 71 O CYS A 5 3.022 4.631 5.843 1.00 0.00 O ATOM 72 CB CYS A 5 3.157 5.944 2.808 1.00 0.00 C ATOM 73 SG CYS A 5 4.054 7.241 3.696 1.00 0.00 S ATOM 0 H CYS A 5 2.259 3.925 1.666 1.00 0.00 H new ATOM 0 HA CYS A 5 4.253 4.277 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.555 5.875 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.111 6.240 2.720 1.00 0.00 H new ATOM 78 N GLY A 6 1.137 4.571 4.646 1.00 0.00 N ATOM 79 CA GLY A 6 0.218 4.602 5.825 1.00 0.00 C ATOM 80 C GLY A 6 0.567 3.492 6.812 1.00 0.00 C ATOM 81 O GLY A 6 0.496 3.680 8.012 1.00 0.00 O ATOM 0 H GLY A 6 0.660 4.535 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.287 5.570 6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.813 4.487 5.491 1.00 0.00 H new ATOM 85 N PHE A 7 0.937 2.363 6.259 1.00 0.00 N ATOM 86 CA PHE A 7 1.310 1.191 7.101 1.00 0.00 C ATOM 87 C PHE A 7 2.157 0.142 6.336 1.00 0.00 C ATOM 88 O PHE A 7 1.849 -0.240 5.217 1.00 0.00 O ATOM 89 CB PHE A 7 0.001 0.560 7.657 1.00 0.00 C ATOM 90 CG PHE A 7 -0.992 0.207 6.541 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.874 -0.984 5.862 1.00 0.00 C ATOM 92 CD2 PHE A 7 -2.021 1.071 6.211 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.765 -1.320 4.864 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.915 0.741 5.214 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.788 -0.455 4.542 1.00 0.00 C ATOM 0 H PHE A 7 0.996 2.205 5.253 1.00 0.00 H new ATOM 0 HA PHE A 7 1.945 1.536 7.917 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.245 -0.340 8.222 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.469 1.256 8.352 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.074 -1.664 6.114 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.125 2.009 6.737 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.661 -2.257 4.337 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.715 1.421 4.960 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.490 -0.714 3.763 1.00 0.00 H new HETATM 105 N HYP A 8 3.217 -0.299 6.985 1.00 0.00 N HETATM 106 CA HYP A 8 4.312 -1.034 6.324 1.00 0.00 C HETATM 107 C HYP A 8 3.890 -2.409 5.789 1.00 0.00 C HETATM 108 O HYP A 8 4.693 -3.089 5.178 1.00 0.00 O HETATM 109 CB HYP A 8 5.407 -1.120 7.383 1.00 0.00 C HETATM 110 CG HYP A 8 4.651 -1.096 8.664 1.00 0.00 C HETATM 111 CD HYP A 8 3.500 -0.156 8.431 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.483 -0.629 9.715 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.763 0.870 8.688 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.635 -0.425 9.037 1.00 0.00 H new HETATM 0 HG HYP A 8 4.303 -2.087 8.955 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.975 -0.616 10.553 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.994 -2.032 7.280 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.102 -0.284 7.311 1.00 0.00 H new HETATM 0 HA HYP A 8 4.651 -0.520 5.425 1.00 0.00 H new ATOM 120 N LYS A 9 2.652 -2.761 6.038 1.00 0.00 N ATOM 121 CA LYS A 9 2.125 -4.073 5.568 1.00 0.00 C ATOM 122 C LYS A 9 2.227 -4.050 4.038 1.00 0.00 C ATOM 123 O LYS A 9 2.680 -5.020 3.460 1.00 0.00 O ATOM 124 CB LYS A 9 0.654 -4.209 6.057 1.00 0.00 C ATOM 125 CG LYS A 9 0.000 -5.607 5.838 1.00 0.00 C ATOM 126 CD LYS A 9 -0.192 -5.984 4.347 1.00 0.00 C ATOM 127 CE LYS A 9 -0.924 -7.336 4.248 1.00 0.00 C ATOM 128 NZ LYS A 9 -2.266 -7.247 4.890 1.00 0.00 N ATOM 0 H LYS A 9 1.982 -2.189 6.551 1.00 0.00 H new ATOM 0 HA LYS A 9 2.680 -4.927 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.620 -3.974 7.121 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.049 -3.460 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.618 -6.366 6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.970 -5.625 6.335 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.765 -5.210 3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.776 -6.045 3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.032 -7.623 3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.333 -8.113 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.887 -7.984 4.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.170 -7.384 5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.679 -6.311 4.703 1.00 0.00 H new ATOM 142 N SER A 10 1.829 -2.958 3.420 1.00 0.00 N ATOM 143 CA SER A 10 1.920 -2.928 1.932 1.00 0.00 C ATOM 144 C SER A 10 3.304 -2.483 1.444 1.00 0.00 C ATOM 145 O SER A 10 3.708 -2.865 0.367 1.00 0.00 O ATOM 146 CB SER A 10 0.832 -1.987 1.425 1.00 0.00 C ATOM 147 OG SER A 10 -0.371 -2.597 1.868 1.00 0.00 O ATOM 0 H SER A 10 1.459 -2.119 3.866 1.00 0.00 H new ATOM 0 HA SER A 10 1.775 -3.934 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.947 -0.984 1.835 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.857 -1.893 0.339 1.00 0.00 H new ATOM 0 HG SER A 10 -0.701 -2.130 2.664 1.00 0.00 H new ATOM 153 N CYS A 11 3.984 -1.704 2.247 1.00 0.00 N ATOM 154 CA CYS A 11 5.357 -1.175 1.922 1.00 0.00 C ATOM 155 C CYS A 11 6.372 -2.217 1.406 1.00 0.00 C ATOM 156 O CYS A 11 7.300 -1.868 0.703 1.00 0.00 O ATOM 157 CB CYS A 11 5.879 -0.512 3.191 1.00 0.00 C ATOM 158 SG CYS A 11 7.500 0.288 3.293 1.00 0.00 S ATOM 0 H CYS A 11 3.633 -1.397 3.154 1.00 0.00 H new ATOM 0 HA CYS A 11 5.253 -0.483 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.144 0.243 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.862 -1.276 3.968 1.00 0.00 H new ATOM 163 N ARG A 12 6.164 -3.458 1.769 1.00 0.00 N ATOM 164 CA ARG A 12 7.084 -4.564 1.337 1.00 0.00 C ATOM 165 C ARG A 12 6.803 -5.037 -0.108 1.00 0.00 C ATOM 166 O ARG A 12 7.540 -5.833 -0.657 1.00 0.00 O ATOM 167 CB ARG A 12 6.903 -5.713 2.365 1.00 0.00 C ATOM 168 CG ARG A 12 7.806 -6.946 2.080 1.00 0.00 C ATOM 169 CD ARG A 12 9.300 -6.557 2.059 1.00 0.00 C ATOM 170 NE ARG A 12 9.661 -5.954 3.380 1.00 0.00 N ATOM 171 CZ ARG A 12 10.861 -5.478 3.608 1.00 0.00 C ATOM 172 NH1 ARG A 12 11.779 -5.520 2.679 1.00 0.00 N ATOM 173 NH2 ARG A 12 11.105 -4.965 4.781 1.00 0.00 N ATOM 0 H ARG A 12 5.385 -3.759 2.355 1.00 0.00 H new ATOM 0 HA ARG A 12 8.116 -4.213 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.122 -5.335 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.860 -6.029 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.637 -7.707 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.530 -7.388 1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.916 -7.435 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.494 -5.847 1.255 1.00 0.00 H new ATOM 0 HE ARG A 12 8.959 -5.912 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.564 -5.925 1.768 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.710 -5.147 2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.372 -4.942 5.490 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.029 -4.586 4.990 1.00 0.00 H new ATOM 187 N SER A 13 5.746 -4.523 -0.681 1.00 0.00 N ATOM 188 CA SER A 13 5.347 -4.889 -2.074 1.00 0.00 C ATOM 189 C SER A 13 6.173 -4.107 -3.095 1.00 0.00 C ATOM 190 O SER A 13 6.548 -2.976 -2.855 1.00 0.00 O ATOM 191 CB SER A 13 3.849 -4.574 -2.267 1.00 0.00 C ATOM 192 OG SER A 13 3.562 -4.963 -3.604 1.00 0.00 O ATOM 0 H SER A 13 5.127 -3.848 -0.231 1.00 0.00 H new ATOM 0 HA SER A 13 5.528 -5.953 -2.228 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.235 -5.125 -1.555 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.645 -3.515 -2.111 1.00 0.00 H new ATOM 0 HG SER A 13 2.617 -4.791 -3.799 1.00 0.00 H new ATOM 198 N ARG A 14 6.423 -4.756 -4.206 1.00 0.00 N ATOM 199 CA ARG A 14 7.214 -4.139 -5.315 1.00 0.00 C ATOM 200 C ARG A 14 6.520 -2.850 -5.772 1.00 0.00 C ATOM 201 O ARG A 14 7.169 -1.881 -6.117 1.00 0.00 O ATOM 202 CB ARG A 14 7.297 -5.161 -6.465 1.00 0.00 C ATOM 203 CG ARG A 14 8.103 -4.581 -7.646 1.00 0.00 C ATOM 204 CD ARG A 14 8.165 -5.623 -8.777 1.00 0.00 C ATOM 205 NE ARG A 14 8.926 -5.032 -9.923 1.00 0.00 N ATOM 206 CZ ARG A 14 8.361 -4.220 -10.785 1.00 0.00 C ATOM 207 NH1 ARG A 14 7.100 -3.895 -10.671 1.00 0.00 N ATOM 208 NH2 ARG A 14 9.096 -3.750 -11.754 1.00 0.00 N ATOM 0 H ARG A 14 6.105 -5.707 -4.394 1.00 0.00 H new ATOM 0 HA ARG A 14 8.221 -3.883 -4.986 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.768 -6.078 -6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.293 -5.426 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.636 -3.664 -8.005 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.110 -4.319 -7.321 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.652 -6.533 -8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.159 -5.901 -9.093 1.00 0.00 H new ATOM 0 HE ARG A 14 9.912 -5.267 -10.037 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.543 -4.274 -9.905 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.673 -3.263 -11.348 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.078 -4.016 -11.824 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.689 -3.116 -12.442 1.00 0.00 H new ATOM 222 N GLN A 15 5.212 -2.895 -5.750 1.00 0.00 N ATOM 223 CA GLN A 15 4.381 -1.724 -6.161 1.00 0.00 C ATOM 224 C GLN A 15 4.639 -0.550 -5.203 1.00 0.00 C ATOM 225 O GLN A 15 4.594 0.598 -5.603 1.00 0.00 O ATOM 226 CB GLN A 15 2.902 -2.148 -6.119 1.00 0.00 C ATOM 227 CG GLN A 15 1.986 -0.983 -6.568 1.00 0.00 C ATOM 228 CD GLN A 15 0.510 -1.410 -6.500 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.348 -0.642 -6.112 1.00 0.00 O ATOM 230 NE2 GLN A 15 0.167 -2.615 -6.866 1.00 0.00 N ATOM 0 H GLN A 15 4.675 -3.712 -5.458 1.00 0.00 H new ATOM 0 HA GLN A 15 4.639 -1.402 -7.170 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.747 -3.010 -6.768 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.636 -2.458 -5.108 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.151 -0.115 -5.930 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.239 -0.683 -7.585 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.877 -3.270 -7.194 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.811 -2.902 -6.824 1.00 0.00 H new ATOM 239 N CYS A 16 4.903 -0.890 -3.966 1.00 0.00 N ATOM 240 CA CYS A 16 5.173 0.144 -2.925 1.00 0.00 C ATOM 241 C CYS A 16 6.617 0.648 -2.887 1.00 0.00 C ATOM 242 O CYS A 16 6.856 1.738 -2.406 1.00 0.00 O ATOM 243 CB CYS A 16 4.832 -0.414 -1.563 1.00 0.00 C ATOM 244 SG CYS A 16 3.116 -0.864 -1.226 1.00 0.00 S ATOM 0 H CYS A 16 4.943 -1.853 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 16 4.548 0.997 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.445 -1.301 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.135 0.321 -0.817 1.00 0.00 H new ATOM 249 N LYS A 17 7.541 -0.140 -3.378 1.00 0.00 N ATOM 250 CA LYS A 17 8.972 0.303 -3.369 1.00 0.00 C ATOM 251 C LYS A 17 9.226 1.678 -4.040 1.00 0.00 C ATOM 252 O LYS A 17 9.955 2.472 -3.476 1.00 0.00 O ATOM 253 CB LYS A 17 9.837 -0.783 -4.063 1.00 0.00 C ATOM 254 CG LYS A 17 9.788 -2.069 -3.209 1.00 0.00 C ATOM 255 CD LYS A 17 10.668 -3.166 -3.838 1.00 0.00 C ATOM 256 CE LYS A 17 10.617 -4.440 -2.964 1.00 0.00 C ATOM 257 NZ LYS A 17 9.224 -4.966 -2.868 1.00 0.00 N ATOM 0 H LYS A 17 7.371 -1.061 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 17 9.249 0.432 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.462 -0.981 -5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.865 -0.438 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.131 -1.854 -2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.759 -2.421 -3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.320 -3.391 -4.846 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.696 -2.815 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.269 -5.203 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.995 -4.217 -1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.177 -5.690 -2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.574 -4.188 -2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.948 -5.387 -3.778 1.00 0.00 H new HETATM 271 N HYP A 18 8.651 1.951 -5.195 1.00 0.00 N HETATM 272 CA HYP A 18 8.789 3.276 -5.844 1.00 0.00 C HETATM 273 C HYP A 18 8.191 4.453 -5.040 1.00 0.00 C HETATM 274 O HYP A 18 8.357 5.587 -5.451 1.00 0.00 O HETATM 275 CB HYP A 18 8.127 3.101 -7.214 1.00 0.00 C HETATM 276 CG HYP A 18 7.156 1.999 -6.998 1.00 0.00 C HETATM 277 CD HYP A 18 7.817 1.062 -6.031 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.865 1.326 -8.213 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.421 0.315 -6.547 1.00 0.00 H new HETATM 0 HD22 HYP A 18 7.084 0.522 -5.432 1.00 0.00 H new HETATM 0 HG HYP A 18 6.208 2.379 -6.618 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.225 0.604 -8.042 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.630 4.015 -7.538 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.857 2.846 -7.982 1.00 0.00 H new HETATM 0 HA HYP A 18 9.839 3.560 -5.917 1.00 0.00 H new ATOM 286 N HIS A 19 7.532 4.164 -3.943 1.00 0.00 N ATOM 287 CA HIS A 19 6.931 5.265 -3.122 1.00 0.00 C ATOM 288 C HIS A 19 8.029 6.029 -2.384 1.00 0.00 C ATOM 289 O HIS A 19 9.061 5.471 -2.073 1.00 0.00 O ATOM 290 CB HIS A 19 5.936 4.686 -2.087 1.00 0.00 C ATOM 291 CG HIS A 19 4.740 4.026 -2.790 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.646 3.315 -3.977 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.529 4.038 -2.340 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.402 2.937 -4.189 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.748 3.402 -3.155 1.00 0.00 N flip ATOM 0 H HIS A 19 7.385 3.221 -3.582 1.00 0.00 H new ATOM 0 HA HIS A 19 6.401 5.941 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.443 3.954 -1.458 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.584 5.481 -1.430 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.214 4.509 -1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.012 2.373 -5.024 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.746 3.279 -3.009 1.00 0.00 H new ATOM 303 N ARG A 20 7.776 7.286 -2.122 1.00 0.00 N ATOM 304 CA ARG A 20 8.783 8.129 -1.406 1.00 0.00 C ATOM 305 C ARG A 20 8.957 7.671 0.052 1.00 0.00 C ATOM 306 O ARG A 20 9.939 8.002 0.687 1.00 0.00 O ATOM 307 CB ARG A 20 8.343 9.621 -1.397 1.00 0.00 C ATOM 308 CG ARG A 20 8.234 10.266 -2.815 1.00 0.00 C ATOM 309 CD ARG A 20 7.116 9.649 -3.683 1.00 0.00 C ATOM 310 NE ARG A 20 5.824 9.794 -2.936 1.00 0.00 N ATOM 311 CZ ARG A 20 4.866 8.902 -2.994 1.00 0.00 C ATOM 312 NH1 ARG A 20 4.989 7.826 -3.722 1.00 0.00 N ATOM 313 NH2 ARG A 20 3.786 9.125 -2.299 1.00 0.00 N ATOM 0 H ARG A 20 6.913 7.767 -2.374 1.00 0.00 H new ATOM 0 HA ARG A 20 9.728 8.019 -1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.376 9.700 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.055 10.194 -0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.052 11.335 -2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.188 10.155 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.059 10.154 -4.647 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.325 8.598 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 20 5.685 10.623 -2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.842 7.668 -4.259 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.232 7.143 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.708 9.971 -1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.019 8.453 -2.319 1.00 0.00 H new ATOM 327 N CYS A 21 7.994 6.922 0.529 1.00 0.00 N ATOM 328 CA CYS A 21 8.030 6.409 1.935 1.00 0.00 C ATOM 329 C CYS A 21 8.683 5.019 2.008 1.00 0.00 C ATOM 330 O CYS A 21 9.087 4.594 3.073 1.00 0.00 O ATOM 331 CB CYS A 21 6.606 6.291 2.465 1.00 0.00 C ATOM 332 SG CYS A 21 5.486 7.707 2.349 1.00 0.00 S ATOM 0 H CYS A 21 7.172 6.640 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 21 8.615 7.109 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.133 5.458 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.672 6.013 3.517 1.00 0.00 H new HETATM 337 N CY3 A 22 8.768 4.359 0.879 1.00 0.00 N HETATM 338 CA CY3 A 22 9.375 2.993 0.823 1.00 0.00 C HETATM 339 C CY3 A 22 10.261 2.828 -0.409 1.00 0.00 C HETATM 340 O CY3 A 22 10.503 1.741 -0.893 1.00 0.00 O HETATM 341 CB CY3 A 22 8.182 2.006 0.856 1.00 0.00 C HETATM 342 SG CY3 A 22 7.263 2.090 2.414 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.769 3.904 -0.940 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.366 3.833 -1.764 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.570 4.817 -0.532 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.509 2.226 0.027 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.549 0.991 0.708 1.00 0.00 H new HETATM 0 HA CY3 A 22 10.044 2.805 1.663 1.00 0.00 H new HETATM 0 H CY3 A 22 8.971 5.038 0.145 1.00 0.00 H new TER 350 CY3 A 22