USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=5 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 102:sc= 0.142 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+ -176:sc= 0.0854 (180deg=0.075) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -1.65 X(o=-1.6,f=-1.9) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.011 4.668 -2.292 1.00 0.00 N HETATM 2 CA PCA A 1 -5.727 4.501 -0.851 1.00 0.00 C HETATM 3 CB PCA A 1 -6.573 3.306 -0.399 1.00 0.00 C HETATM 4 CG PCA A 1 -6.825 2.483 -1.655 1.00 0.00 C HETATM 5 CD PCA A 1 -6.783 3.515 -2.750 1.00 0.00 C HETATM 6 OE PCA A 1 -7.311 3.396 -3.838 1.00 0.00 O HETATM 7 C PCA A 1 -4.226 4.300 -0.597 1.00 0.00 C HETATM 8 O PCA A 1 -3.567 3.616 -1.356 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.033 4.802 -2.431 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.987 5.391 -0.277 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -6.050 2.719 0.356 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -7.511 3.636 0.048 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -6.064 1.716 -1.794 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -7.788 1.973 -1.617 1.00 0.00 H new ATOM 15 N ARG A 2 -3.755 4.909 0.463 1.00 0.00 N ATOM 16 CA ARG A 2 -2.313 4.812 0.843 1.00 0.00 C ATOM 17 C ARG A 2 -2.052 3.666 1.836 1.00 0.00 C ATOM 18 O ARG A 2 -2.004 3.875 3.034 1.00 0.00 O ATOM 19 CB ARG A 2 -1.866 6.166 1.469 1.00 0.00 C ATOM 20 CG ARG A 2 -1.850 7.355 0.457 1.00 0.00 C ATOM 21 CD ARG A 2 -3.222 7.635 -0.200 1.00 0.00 C ATOM 22 NE ARG A 2 -4.250 7.847 0.867 1.00 0.00 N ATOM 23 CZ ARG A 2 -4.353 8.979 1.519 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.553 9.977 1.257 1.00 0.00 N ATOM 25 NH2 ARG A 2 -5.279 9.073 2.433 1.00 0.00 N ATOM 0 H ARG A 2 -4.320 5.479 1.092 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.736 4.597 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.535 6.412 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.868 6.048 1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.515 8.255 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.120 7.145 -0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.159 8.516 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.510 6.799 -0.837 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.891 7.086 1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.837 9.881 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.644 10.853 1.772 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.893 8.281 2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.389 9.939 2.961 1.00 0.00 H new ATOM 39 N LEU A 3 -1.894 2.477 1.306 1.00 0.00 N ATOM 40 CA LEU A 3 -1.629 1.287 2.176 1.00 0.00 C ATOM 41 C LEU A 3 -0.133 1.321 2.512 1.00 0.00 C ATOM 42 O LEU A 3 0.259 1.313 3.660 1.00 0.00 O ATOM 43 CB LEU A 3 -1.950 -0.035 1.429 1.00 0.00 C ATOM 44 CG LEU A 3 -3.455 -0.234 1.081 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.006 0.842 0.127 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.626 -1.621 0.424 1.00 0.00 C ATOM 0 H LEU A 3 -1.937 2.279 0.306 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.255 1.324 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.370 -0.066 0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.618 -0.873 2.042 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.018 -0.153 2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.059 0.645 -0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.903 1.824 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.447 0.820 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.675 -1.778 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.025 -1.670 -0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.299 -2.395 1.118 1.00 0.00 H new ATOM 58 N CYS A 4 0.628 1.352 1.449 1.00 0.00 N ATOM 59 CA CYS A 4 2.120 1.397 1.467 1.00 0.00 C ATOM 60 C CYS A 4 2.641 2.472 2.433 1.00 0.00 C ATOM 61 O CYS A 4 3.327 2.179 3.394 1.00 0.00 O ATOM 62 CB CYS A 4 2.639 1.728 0.062 1.00 0.00 C ATOM 63 SG CYS A 4 2.034 0.863 -1.407 1.00 0.00 S ATOM 0 H CYS A 4 0.244 1.347 0.504 1.00 0.00 H new ATOM 0 HA CYS A 4 2.475 0.421 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.455 2.790 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.720 1.592 0.085 1.00 0.00 H new ATOM 68 N CYS A 5 2.273 3.690 2.122 1.00 0.00 N ATOM 69 CA CYS A 5 2.694 4.861 2.943 1.00 0.00 C ATOM 70 C CYS A 5 1.978 4.893 4.294 1.00 0.00 C ATOM 71 O CYS A 5 2.594 5.164 5.308 1.00 0.00 O ATOM 72 CB CYS A 5 2.388 6.151 2.166 1.00 0.00 C ATOM 73 SG CYS A 5 3.160 7.639 2.842 1.00 0.00 S ATOM 0 H CYS A 5 1.688 3.923 1.319 1.00 0.00 H new ATOM 0 HA CYS A 5 3.763 4.777 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.716 6.024 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.308 6.297 2.142 1.00 0.00 H new ATOM 78 N GLY A 6 0.696 4.615 4.265 1.00 0.00 N ATOM 79 CA GLY A 6 -0.120 4.614 5.520 1.00 0.00 C ATOM 80 C GLY A 6 0.463 3.652 6.560 1.00 0.00 C ATOM 81 O GLY A 6 0.432 3.922 7.744 1.00 0.00 O ATOM 0 H GLY A 6 0.176 4.387 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.157 5.622 5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.146 4.326 5.290 1.00 0.00 H new ATOM 85 N PHE A 7 0.976 2.553 6.065 1.00 0.00 N ATOM 86 CA PHE A 7 1.585 1.514 6.946 1.00 0.00 C ATOM 87 C PHE A 7 2.536 0.559 6.173 1.00 0.00 C ATOM 88 O PHE A 7 2.230 0.095 5.086 1.00 0.00 O ATOM 89 CB PHE A 7 0.431 0.726 7.629 1.00 0.00 C ATOM 90 CG PHE A 7 -0.552 0.137 6.604 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.256 -1.043 5.959 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.744 0.775 6.321 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.131 -1.588 5.046 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.624 0.235 5.407 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.319 -0.947 4.769 1.00 0.00 C ATOM 0 H PHE A 7 0.998 2.330 5.070 1.00 0.00 H new ATOM 0 HA PHE A 7 2.206 2.005 7.695 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.850 -0.079 8.233 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.107 1.387 8.308 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.675 -1.548 6.172 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.988 1.702 6.818 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.887 -2.515 4.549 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.554 0.740 5.191 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.009 -1.370 4.054 1.00 0.00 H new HETATM 105 N HYP A 8 3.675 0.284 6.773 1.00 0.00 N HETATM 106 CA HYP A 8 4.798 -0.386 6.089 1.00 0.00 C HETATM 107 C HYP A 8 4.490 -1.838 5.701 1.00 0.00 C HETATM 108 O HYP A 8 5.303 -2.464 5.047 1.00 0.00 O HETATM 109 CB HYP A 8 5.965 -0.262 7.062 1.00 0.00 C HETATM 110 CG HYP A 8 5.300 -0.209 8.393 1.00 0.00 C HETATM 111 CD HYP A 8 4.034 0.574 8.178 1.00 0.00 C HETATM 112 OD1 HYP A 8 6.138 0.442 9.337 1.00 0.00 O HETATM 0 HD23 HYP A 8 4.191 1.641 8.339 1.00 0.00 H new HETATM 0 HD22 HYP A 8 3.248 0.260 8.865 1.00 0.00 H new HETATM 0 HG HYP A 8 5.094 -1.205 8.786 1.00 0.00 H new HETATM 0 HD1 HYP A 8 5.689 0.472 10.207 1.00 0.00 H new HETATM 0 HB3 HYP A 8 6.644 -1.111 6.986 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.554 0.635 6.871 1.00 0.00 H new HETATM 0 HA HYP A 8 5.020 0.079 5.129 1.00 0.00 H new ATOM 120 N LYS A 9 3.341 -2.320 6.112 1.00 0.00 N ATOM 121 CA LYS A 9 2.968 -3.723 5.777 1.00 0.00 C ATOM 122 C LYS A 9 2.859 -3.843 4.254 1.00 0.00 C ATOM 123 O LYS A 9 3.233 -4.870 3.718 1.00 0.00 O ATOM 124 CB LYS A 9 1.610 -4.082 6.430 1.00 0.00 C ATOM 125 CG LYS A 9 1.265 -5.572 6.159 1.00 0.00 C ATOM 126 CD LYS A 9 -0.081 -5.969 6.819 1.00 0.00 C ATOM 127 CE LYS A 9 -1.254 -5.149 6.241 1.00 0.00 C ATOM 128 NZ LYS A 9 -2.531 -5.590 6.867 1.00 0.00 N ATOM 0 H LYS A 9 2.653 -1.804 6.660 1.00 0.00 H new ATOM 0 HA LYS A 9 3.726 -4.409 6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.655 -3.900 7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.825 -3.440 6.031 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.210 -5.745 5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.062 -6.208 6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.266 -7.032 6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.021 -5.812 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.094 -4.087 6.427 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.304 -5.279 5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.319 -5.036 6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.685 -6.599 6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.482 -5.444 7.895 1.00 0.00 H new ATOM 142 N SER A 10 2.367 -2.817 3.589 1.00 0.00 N ATOM 143 CA SER A 10 2.265 -2.943 2.106 1.00 0.00 C ATOM 144 C SER A 10 3.600 -2.613 1.421 1.00 0.00 C ATOM 145 O SER A 10 3.779 -2.979 0.277 1.00 0.00 O ATOM 146 CB SER A 10 1.144 -2.009 1.635 1.00 0.00 C ATOM 147 OG SER A 10 -0.014 -2.576 2.227 1.00 0.00 O ATOM 0 H SER A 10 2.046 -1.937 3.993 1.00 0.00 H new ATOM 0 HA SER A 10 2.031 -3.972 1.833 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.306 -0.984 1.968 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.070 -1.983 0.548 1.00 0.00 H new ATOM 0 HG SER A 10 -0.263 -2.057 3.020 1.00 0.00 H new ATOM 153 N CYS A 11 4.502 -1.952 2.117 1.00 0.00 N ATOM 154 CA CYS A 11 5.829 -1.605 1.497 1.00 0.00 C ATOM 155 C CYS A 11 6.647 -2.820 1.019 1.00 0.00 C ATOM 156 O CYS A 11 7.632 -2.653 0.325 1.00 0.00 O ATOM 157 CB CYS A 11 6.711 -0.826 2.492 1.00 0.00 C ATOM 158 SG CYS A 11 6.251 0.853 2.985 1.00 0.00 S ATOM 0 H CYS A 11 4.379 -1.640 3.080 1.00 0.00 H new ATOM 0 HA CYS A 11 5.570 -1.005 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.780 -1.424 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.713 -0.776 2.067 1.00 0.00 H new ATOM 163 N ARG A 12 6.221 -3.999 1.393 1.00 0.00 N ATOM 164 CA ARG A 12 6.951 -5.238 0.980 1.00 0.00 C ATOM 165 C ARG A 12 6.587 -5.602 -0.478 1.00 0.00 C ATOM 166 O ARG A 12 7.234 -6.428 -1.093 1.00 0.00 O ATOM 167 CB ARG A 12 6.548 -6.356 1.971 1.00 0.00 C ATOM 168 CG ARG A 12 7.337 -7.655 1.691 1.00 0.00 C ATOM 169 CD ARG A 12 6.936 -8.730 2.719 1.00 0.00 C ATOM 170 NE ARG A 12 7.747 -9.962 2.454 1.00 0.00 N ATOM 171 CZ ARG A 12 7.449 -10.801 1.491 1.00 0.00 C ATOM 172 NH1 ARG A 12 6.417 -10.591 0.717 1.00 0.00 N ATOM 173 NH2 ARG A 12 8.215 -11.845 1.335 1.00 0.00 N ATOM 0 H ARG A 12 5.395 -4.159 1.970 1.00 0.00 H new ATOM 0 HA ARG A 12 8.031 -5.095 1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.735 -6.026 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.479 -6.551 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.131 -8.008 0.680 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.408 -7.462 1.749 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.113 -8.370 3.733 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.872 -8.952 2.640 1.00 0.00 H new ATOM 0 HE ARG A 12 8.558 -10.154 3.042 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.833 -9.767 0.858 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.196 -11.251 -0.028 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.015 -11.987 1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.014 -12.519 0.596 1.00 0.00 H new ATOM 187 N SER A 13 5.561 -4.960 -0.983 1.00 0.00 N ATOM 188 CA SER A 13 5.087 -5.202 -2.380 1.00 0.00 C ATOM 189 C SER A 13 5.871 -4.331 -3.369 1.00 0.00 C ATOM 190 O SER A 13 6.218 -3.205 -3.060 1.00 0.00 O ATOM 191 CB SER A 13 3.587 -4.861 -2.458 1.00 0.00 C ATOM 192 OG SER A 13 3.216 -5.120 -3.808 1.00 0.00 O ATOM 0 H SER A 13 5.021 -4.262 -0.472 1.00 0.00 H new ATOM 0 HA SER A 13 5.247 -6.248 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.008 -5.472 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.405 -3.820 -2.192 1.00 0.00 H new ATOM 0 HG SER A 13 2.263 -4.924 -3.929 1.00 0.00 H new ATOM 198 N ARG A 14 6.116 -4.894 -4.529 1.00 0.00 N ATOM 199 CA ARG A 14 6.870 -4.171 -5.601 1.00 0.00 C ATOM 200 C ARG A 14 6.198 -2.828 -5.924 1.00 0.00 C ATOM 201 O ARG A 14 6.865 -1.831 -6.116 1.00 0.00 O ATOM 202 CB ARG A 14 6.919 -5.066 -6.866 1.00 0.00 C ATOM 203 CG ARG A 14 7.651 -4.355 -8.042 1.00 0.00 C ATOM 204 CD ARG A 14 9.109 -3.999 -7.668 1.00 0.00 C ATOM 205 NE ARG A 14 9.746 -3.312 -8.836 1.00 0.00 N ATOM 206 CZ ARG A 14 9.569 -2.033 -9.071 1.00 0.00 C ATOM 207 NH1 ARG A 14 8.822 -1.307 -8.285 1.00 0.00 N ATOM 208 NH2 ARG A 14 10.162 -1.514 -10.110 1.00 0.00 N ATOM 0 H ARG A 14 5.821 -5.837 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 14 7.883 -3.964 -5.256 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.428 -6.001 -6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.904 -5.323 -7.170 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.647 -5.002 -8.919 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.111 -3.447 -8.313 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.128 -3.351 -6.792 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.665 -4.901 -7.410 1.00 0.00 H new ATOM 0 HE ARG A 14 10.335 -3.854 -9.468 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.368 -1.733 -7.477 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.692 -0.314 -8.479 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.742 -2.099 -10.711 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.046 -0.523 -10.322 1.00 0.00 H new ATOM 222 N GLN A 15 4.888 -2.857 -5.966 1.00 0.00 N ATOM 223 CA GLN A 15 4.090 -1.629 -6.268 1.00 0.00 C ATOM 224 C GLN A 15 4.409 -0.510 -5.264 1.00 0.00 C ATOM 225 O GLN A 15 4.414 0.652 -5.620 1.00 0.00 O ATOM 226 CB GLN A 15 2.598 -2.006 -6.204 1.00 0.00 C ATOM 227 CG GLN A 15 1.709 -0.788 -6.537 1.00 0.00 C ATOM 228 CD GLN A 15 0.240 -1.219 -6.469 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.433 -1.349 -7.471 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.293 -1.449 -5.300 1.00 0.00 N ATOM 0 H GLN A 15 4.330 -3.694 -5.801 1.00 0.00 H new ATOM 0 HA GLN A 15 4.342 -1.255 -7.260 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.392 -2.814 -6.906 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.355 -2.378 -5.209 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.898 0.022 -5.832 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.946 -0.408 -7.531 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.267 -1.342 -4.454 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.269 -1.736 -5.232 1.00 0.00 H new ATOM 239 N CYS A 16 4.665 -0.907 -4.043 1.00 0.00 N ATOM 240 CA CYS A 16 4.991 0.077 -2.970 1.00 0.00 C ATOM 241 C CYS A 16 6.465 0.499 -2.903 1.00 0.00 C ATOM 242 O CYS A 16 6.757 1.559 -2.382 1.00 0.00 O ATOM 243 CB CYS A 16 4.619 -0.502 -1.624 1.00 0.00 C ATOM 244 SG CYS A 16 2.907 -0.945 -1.268 1.00 0.00 S ATOM 0 H CYS A 16 4.662 -1.882 -3.742 1.00 0.00 H new ATOM 0 HA CYS A 16 4.415 0.968 -3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.221 -1.399 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.931 0.216 -0.866 1.00 0.00 H new ATOM 249 N LYS A 17 7.351 -0.321 -3.414 1.00 0.00 N ATOM 250 CA LYS A 17 8.814 0.028 -3.382 1.00 0.00 C ATOM 251 C LYS A 17 9.141 1.455 -3.895 1.00 0.00 C ATOM 252 O LYS A 17 9.859 2.162 -3.216 1.00 0.00 O ATOM 253 CB LYS A 17 9.616 -0.997 -4.232 1.00 0.00 C ATOM 254 CG LYS A 17 9.402 -2.439 -3.730 1.00 0.00 C ATOM 255 CD LYS A 17 9.874 -2.637 -2.274 1.00 0.00 C ATOM 256 CE LYS A 17 9.614 -4.103 -1.882 1.00 0.00 C ATOM 257 NZ LYS A 17 10.043 -4.344 -0.476 1.00 0.00 N ATOM 0 H LYS A 17 7.129 -1.215 -3.852 1.00 0.00 H new ATOM 0 HA LYS A 17 9.101 -0.005 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.309 -0.925 -5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.677 -0.751 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.344 -2.692 -3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.940 -3.129 -4.380 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.934 -2.401 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.338 -1.963 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.554 -4.334 -1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.156 -4.768 -2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.926 -5.351 -0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.043 -4.078 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.461 -3.771 0.168 1.00 0.00 H new HETATM 271 N HYP A 18 8.631 1.857 -5.044 1.00 0.00 N HETATM 272 CA HYP A 18 8.951 3.185 -5.615 1.00 0.00 C HETATM 273 C HYP A 18 8.390 4.375 -4.806 1.00 0.00 C HETATM 274 O HYP A 18 8.579 5.508 -5.208 1.00 0.00 O HETATM 275 CB HYP A 18 8.407 3.125 -7.043 1.00 0.00 C HETATM 276 CG HYP A 18 7.297 2.137 -6.971 1.00 0.00 C HETATM 277 CD HYP A 18 7.709 1.123 -5.939 1.00 0.00 C HETATM 278 OD1 HYP A 18 7.116 1.512 -8.235 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.201 0.266 -6.399 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.847 0.740 -5.393 1.00 0.00 H new HETATM 0 HG HYP A 18 6.353 2.613 -6.705 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.385 0.862 -8.177 1.00 0.00 H new HETATM 0 HB3 HYP A 18 8.051 4.100 -7.374 1.00 0.00 H new HETATM 0 HB2 HYP A 18 9.175 2.810 -7.749 1.00 0.00 H new HETATM 0 HA HYP A 18 10.024 3.375 -5.587 1.00 0.00 H new ATOM 286 N HIS A 19 7.733 4.086 -3.710 1.00 0.00 N ATOM 287 CA HIS A 19 7.154 5.169 -2.861 1.00 0.00 C ATOM 288 C HIS A 19 8.239 5.731 -1.961 1.00 0.00 C ATOM 289 O HIS A 19 9.004 4.984 -1.389 1.00 0.00 O ATOM 290 CB HIS A 19 6.011 4.605 -1.990 1.00 0.00 C ATOM 291 CG HIS A 19 4.864 4.062 -2.857 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.611 4.187 -2.569 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.863 3.366 -4.056 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.889 3.629 -3.487 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.628 3.105 -4.433 1.00 0.00 N ATOM 0 H HIS A 19 7.573 3.139 -3.366 1.00 0.00 H new ATOM 0 HA HIS A 19 6.758 5.956 -3.504 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.396 3.809 -1.352 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.633 5.387 -1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.749 3.079 -4.603 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.809 3.599 -3.474 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.319 2.609 -5.269 1.00 0.00 H new ATOM 303 N ARG A 20 8.265 7.037 -1.872 1.00 0.00 N ATOM 304 CA ARG A 20 9.277 7.736 -1.021 1.00 0.00 C ATOM 305 C ARG A 20 8.969 7.470 0.461 1.00 0.00 C ATOM 306 O ARG A 20 9.807 7.677 1.318 1.00 0.00 O ATOM 307 CB ARG A 20 9.214 9.246 -1.313 1.00 0.00 C ATOM 308 CG ARG A 20 9.490 9.497 -2.812 1.00 0.00 C ATOM 309 CD ARG A 20 9.421 11.007 -3.098 1.00 0.00 C ATOM 310 NE ARG A 20 9.637 11.224 -4.563 1.00 0.00 N ATOM 311 CZ ARG A 20 8.676 11.038 -5.436 1.00 0.00 C ATOM 312 NH1 ARG A 20 7.488 10.654 -5.050 1.00 0.00 N ATOM 313 NH2 ARG A 20 8.942 11.247 -6.696 1.00 0.00 N ATOM 0 H ARG A 20 7.619 7.657 -2.360 1.00 0.00 H new ATOM 0 HA ARG A 20 10.277 7.365 -1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.233 9.638 -1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.947 9.775 -0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.472 9.109 -3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.759 8.966 -3.422 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.453 11.406 -2.795 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.179 11.537 -2.521 1.00 0.00 H new ATOM 0 HE ARG A 20 10.555 11.524 -4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.300 10.496 -4.060 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.749 10.513 -5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.876 11.546 -6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.216 11.111 -7.400 1.00 0.00 H new ATOM 327 N CYS A 21 7.764 7.014 0.707 1.00 0.00 N ATOM 328 CA CYS A 21 7.316 6.705 2.103 1.00 0.00 C ATOM 329 C CYS A 21 8.005 5.405 2.536 1.00 0.00 C ATOM 330 O CYS A 21 8.323 5.210 3.693 1.00 0.00 O ATOM 331 CB CYS A 21 5.813 6.492 2.125 1.00 0.00 C ATOM 332 SG CYS A 21 4.703 7.800 1.551 1.00 0.00 S ATOM 0 H CYS A 21 7.061 6.840 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 21 7.570 7.528 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.603 5.604 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.534 6.259 3.153 1.00 0.00 H new HETATM 337 N CY3 A 22 8.205 4.564 1.552 1.00 0.00 N HETATM 338 CA CY3 A 22 8.859 3.241 1.746 1.00 0.00 C HETATM 339 C CY3 A 22 10.287 3.394 1.205 1.00 0.00 C HETATM 340 O CY3 A 22 11.127 2.527 1.335 1.00 0.00 O HETATM 341 CB CY3 A 22 8.111 2.173 0.941 1.00 0.00 C HETATM 342 SG CY3 A 22 6.350 1.867 1.240 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.576 4.501 0.574 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.513 4.644 0.198 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 9.864 5.222 0.457 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 8.219 2.429 -0.113 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.633 1.229 1.095 1.00 0.00 H new HETATM 0 HA CY3 A 22 8.856 2.938 2.793 1.00 0.00 H new TER 350 CY3 A 22