USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, 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 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+ -164:sc= -0.0645 (180deg=-0.434) USER MOD Single : A 10 SER OG : rot 90:sc= 1.13 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 15 GLN : amide:sc= -0.0558 X(o=-0.056,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -3.38 X(o=-3.4,f=-3!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.643 7.451 3.121 1.00 0.00 N HETATM 2 CA PCA A 1 -4.601 6.717 2.373 1.00 0.00 C HETATM 3 CB PCA A 1 -3.914 7.781 1.490 1.00 0.00 C HETATM 4 CG PCA A 1 -4.168 9.117 2.172 1.00 0.00 C HETATM 5 CD PCA A 1 -5.459 8.886 2.912 1.00 0.00 C HETATM 6 OE PCA A 1 -6.219 9.761 3.273 1.00 0.00 O HETATM 7 C PCA A 1 -3.640 5.996 3.334 1.00 0.00 C HETATM 8 O PCA A 1 -2.506 6.404 3.504 1.00 0.00 O HETATM 0 H2 PCA A 1 -6.279 7.929 2.451 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.007 5.919 1.751 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.845 7.585 1.402 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.324 7.774 0.480 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.357 9.383 2.850 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.258 9.928 1.449 1.00 0.00 H new ATOM 15 N ARG A 2 -4.149 4.946 3.927 1.00 0.00 N ATOM 16 CA ARG A 2 -3.350 4.130 4.893 1.00 0.00 C ATOM 17 C ARG A 2 -2.719 2.944 4.141 1.00 0.00 C ATOM 18 O ARG A 2 -2.671 1.833 4.629 1.00 0.00 O ATOM 19 CB ARG A 2 -4.337 3.693 6.023 1.00 0.00 C ATOM 20 CG ARG A 2 -3.681 2.845 7.157 1.00 0.00 C ATOM 21 CD ARG A 2 -2.516 3.591 7.827 1.00 0.00 C ATOM 22 NE ARG A 2 -3.028 4.868 8.412 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.211 5.770 8.898 1.00 0.00 C ATOM 24 NH1 ARG A 2 -0.919 5.576 8.882 1.00 0.00 N ATOM 25 NH2 ARG A 2 -2.727 6.860 9.396 1.00 0.00 N ATOM 0 H ARG A 2 -5.102 4.613 3.780 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.524 4.681 5.342 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.783 4.584 6.464 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.148 3.117 5.578 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.433 2.597 7.906 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.320 1.903 6.744 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.071 2.972 8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.733 3.798 7.098 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.033 5.041 8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.537 4.716 8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.292 6.285 9.263 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.739 6.990 9.399 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.119 7.582 9.782 1.00 0.00 H new ATOM 39 N LEU A 3 -2.248 3.232 2.952 1.00 0.00 N ATOM 40 CA LEU A 3 -1.607 2.173 2.109 1.00 0.00 C ATOM 41 C LEU A 3 -0.091 2.162 2.387 1.00 0.00 C ATOM 42 O LEU A 3 0.309 2.430 3.501 1.00 0.00 O ATOM 43 CB LEU A 3 -1.892 2.464 0.597 1.00 0.00 C ATOM 44 CG LEU A 3 -1.161 3.702 -0.027 1.00 0.00 C ATOM 45 CD1 LEU A 3 -1.578 3.795 -1.503 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.460 5.032 0.688 1.00 0.00 C ATOM 0 H LEU A 3 -2.280 4.159 2.527 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.020 1.194 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.617 1.580 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.966 2.604 0.473 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.088 3.547 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.085 4.649 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.287 2.882 -2.022 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.659 3.920 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.917 5.839 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.530 5.236 0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.145 4.964 1.729 1.00 0.00 H new ATOM 58 N CYS A 4 0.692 1.846 1.381 1.00 0.00 N ATOM 59 CA CYS A 4 2.187 1.792 1.463 1.00 0.00 C ATOM 60 C CYS A 4 2.781 2.839 2.416 1.00 0.00 C ATOM 61 O CYS A 4 3.519 2.503 3.322 1.00 0.00 O ATOM 62 CB CYS A 4 2.790 2.040 0.078 1.00 0.00 C ATOM 63 SG CYS A 4 2.266 1.069 -1.351 1.00 0.00 S ATOM 0 H CYS A 4 0.332 1.611 0.456 1.00 0.00 H new ATOM 0 HA CYS A 4 2.432 0.801 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.612 3.088 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.869 1.914 0.172 1.00 0.00 H new ATOM 68 N CYS A 5 2.430 4.079 2.173 1.00 0.00 N ATOM 69 CA CYS A 5 2.942 5.196 3.027 1.00 0.00 C ATOM 70 C CYS A 5 1.997 5.375 4.232 1.00 0.00 C ATOM 71 O CYS A 5 1.630 6.475 4.599 1.00 0.00 O ATOM 72 CB CYS A 5 2.992 6.493 2.188 1.00 0.00 C ATOM 73 SG CYS A 5 3.882 7.862 2.970 1.00 0.00 S ATOM 0 H CYS A 5 1.808 4.366 1.417 1.00 0.00 H new ATOM 0 HA CYS A 5 3.945 4.969 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.461 6.272 1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.972 6.813 1.977 1.00 0.00 H new ATOM 78 N GLY A 6 1.634 4.259 4.811 1.00 0.00 N ATOM 79 CA GLY A 6 0.721 4.249 5.990 1.00 0.00 C ATOM 80 C GLY A 6 0.978 3.019 6.865 1.00 0.00 C ATOM 81 O GLY A 6 0.816 3.095 8.068 1.00 0.00 O ATOM 0 H GLY A 6 1.940 3.335 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.867 5.156 6.577 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.316 4.251 5.653 1.00 0.00 H new ATOM 85 N PHE A 7 1.366 1.924 6.252 1.00 0.00 N ATOM 86 CA PHE A 7 1.639 0.680 7.042 1.00 0.00 C ATOM 87 C PHE A 7 2.569 -0.355 6.353 1.00 0.00 C ATOM 88 O PHE A 7 2.569 -0.512 5.144 1.00 0.00 O ATOM 89 CB PHE A 7 0.264 0.011 7.405 1.00 0.00 C ATOM 90 CG PHE A 7 -0.651 -0.381 6.217 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.323 -0.183 4.887 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.871 -0.970 6.504 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.183 -0.561 3.888 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.736 -1.349 5.496 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.389 -1.144 4.180 1.00 0.00 C ATOM 0 H PHE A 7 1.505 1.838 5.245 1.00 0.00 H new ATOM 0 HA PHE A 7 2.188 0.994 7.929 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.465 -0.886 7.991 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.288 0.695 8.049 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.622 0.275 4.633 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.151 -1.136 7.534 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.906 -0.397 2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.684 -1.806 5.740 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.059 -1.439 3.386 1.00 0.00 H new HETATM 105 N HYP A 8 3.348 -1.049 7.160 1.00 0.00 N HETATM 106 CA HYP A 8 4.341 -2.029 6.670 1.00 0.00 C HETATM 107 C HYP A 8 3.701 -3.176 5.873 1.00 0.00 C HETATM 108 O HYP A 8 4.405 -3.959 5.265 1.00 0.00 O HETATM 109 CB HYP A 8 5.066 -2.511 7.926 1.00 0.00 C HETATM 110 CG HYP A 8 4.090 -2.260 9.020 1.00 0.00 C HETATM 111 CD HYP A 8 3.381 -0.993 8.639 1.00 0.00 C HETATM 112 OD1 HYP A 8 4.766 -2.107 10.260 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.914 -0.112 8.996 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.377 -0.952 9.062 1.00 0.00 H new HETATM 0 HG HYP A 8 3.392 -3.088 9.143 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.112 -1.941 10.971 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.326 -3.567 7.857 1.00 0.00 H new HETATM 0 HB2 HYP A 8 5.995 -1.964 8.086 1.00 0.00 H new HETATM 0 HA HYP A 8 5.031 -1.580 5.956 1.00 0.00 H new ATOM 120 N LYS A 9 2.391 -3.220 5.910 1.00 0.00 N ATOM 121 CA LYS A 9 1.638 -4.279 5.185 1.00 0.00 C ATOM 122 C LYS A 9 1.813 -4.120 3.675 1.00 0.00 C ATOM 123 O LYS A 9 2.046 -5.104 2.998 1.00 0.00 O ATOM 124 CB LYS A 9 0.144 -4.186 5.558 1.00 0.00 C ATOM 125 CG LYS A 9 -0.008 -4.397 7.081 1.00 0.00 C ATOM 126 CD LYS A 9 -1.503 -4.386 7.463 1.00 0.00 C ATOM 127 CE LYS A 9 -1.653 -4.561 8.984 1.00 0.00 C ATOM 128 NZ LYS A 9 -1.058 -5.857 9.421 1.00 0.00 N ATOM 0 H LYS A 9 1.808 -2.556 6.420 1.00 0.00 H new ATOM 0 HA LYS A 9 2.026 -5.256 5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.256 -3.214 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.427 -4.939 5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.445 -5.345 7.373 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.521 -3.611 7.621 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.961 -3.448 7.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.027 -5.187 6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.163 -3.736 9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.708 -4.527 9.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.396 -6.090 10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.341 -6.609 8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.021 -5.777 9.431 1.00 0.00 H new ATOM 142 N SER A 10 1.701 -2.908 3.180 1.00 0.00 N ATOM 143 CA SER A 10 1.866 -2.712 1.707 1.00 0.00 C ATOM 144 C SER A 10 3.304 -2.308 1.394 1.00 0.00 C ATOM 145 O SER A 10 3.881 -2.798 0.446 1.00 0.00 O ATOM 146 CB SER A 10 0.891 -1.629 1.238 1.00 0.00 C ATOM 147 OG SER A 10 -0.383 -2.203 1.501 1.00 0.00 O ATOM 0 H SER A 10 1.507 -2.065 3.720 1.00 0.00 H new ATOM 0 HA SER A 10 1.650 -3.643 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.033 -0.696 1.784 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.020 -1.402 0.180 1.00 0.00 H new ATOM 0 HG SER A 10 -0.666 -1.969 2.410 1.00 0.00 H new ATOM 153 N CYS A 11 3.829 -1.431 2.212 1.00 0.00 N ATOM 154 CA CYS A 11 5.231 -0.903 2.073 1.00 0.00 C ATOM 155 C CYS A 11 6.298 -1.969 1.743 1.00 0.00 C ATOM 156 O CYS A 11 7.330 -1.651 1.183 1.00 0.00 O ATOM 157 CB CYS A 11 5.567 -0.207 3.385 1.00 0.00 C ATOM 158 SG CYS A 11 7.149 0.645 3.606 1.00 0.00 S ATOM 0 H CYS A 11 3.323 -1.040 3.007 1.00 0.00 H new ATOM 0 HA CYS A 11 5.254 -0.228 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.781 0.525 3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.495 -0.957 4.173 1.00 0.00 H new ATOM 163 N ARG A 12 6.009 -3.195 2.102 1.00 0.00 N ATOM 164 CA ARG A 12 6.943 -4.341 1.854 1.00 0.00 C ATOM 165 C ARG A 12 6.639 -4.989 0.479 1.00 0.00 C ATOM 166 O ARG A 12 6.980 -6.127 0.224 1.00 0.00 O ATOM 167 CB ARG A 12 6.740 -5.316 3.050 1.00 0.00 C ATOM 168 CG ARG A 12 7.705 -6.527 3.017 1.00 0.00 C ATOM 169 CD ARG A 12 7.457 -7.394 4.267 1.00 0.00 C ATOM 170 NE ARG A 12 8.384 -8.570 4.229 1.00 0.00 N ATOM 171 CZ ARG A 12 9.649 -8.467 4.558 1.00 0.00 C ATOM 172 NH1 ARG A 12 10.150 -7.319 4.933 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.386 -9.541 4.501 1.00 0.00 N ATOM 0 H ARG A 12 5.141 -3.458 2.569 1.00 0.00 H new ATOM 0 HA ARG A 12 7.987 -4.033 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.882 -4.771 3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.712 -5.678 3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.544 -7.114 2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.740 -6.185 2.994 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.625 -6.809 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.421 -7.731 4.293 1.00 0.00 H new ATOM 0 HE ARG A 12 8.020 -9.478 3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.555 -6.491 4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.136 -7.251 5.187 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.975 -10.427 4.207 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.374 -9.495 4.750 1.00 0.00 H new ATOM 187 N SER A 13 6.002 -4.230 -0.379 1.00 0.00 N ATOM 188 CA SER A 13 5.637 -4.722 -1.749 1.00 0.00 C ATOM 189 C SER A 13 6.398 -3.953 -2.833 1.00 0.00 C ATOM 190 O SER A 13 6.805 -2.824 -2.632 1.00 0.00 O ATOM 191 CB SER A 13 4.118 -4.543 -1.956 1.00 0.00 C ATOM 192 OG SER A 13 3.851 -5.047 -3.259 1.00 0.00 O ATOM 0 H SER A 13 5.713 -3.271 -0.185 1.00 0.00 H new ATOM 0 HA SER A 13 5.909 -5.775 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.552 -5.088 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.831 -3.495 -1.874 1.00 0.00 H new ATOM 0 HG SER A 13 2.894 -4.963 -3.453 1.00 0.00 H new ATOM 198 N ARG A 14 6.557 -4.610 -3.957 1.00 0.00 N ATOM 199 CA ARG A 14 7.275 -3.992 -5.114 1.00 0.00 C ATOM 200 C ARG A 14 6.436 -2.806 -5.617 1.00 0.00 C ATOM 201 O ARG A 14 6.960 -1.860 -6.169 1.00 0.00 O ATOM 202 CB ARG A 14 7.440 -5.055 -6.224 1.00 0.00 C ATOM 203 CG ARG A 14 8.199 -4.487 -7.455 1.00 0.00 C ATOM 204 CD ARG A 14 9.628 -4.036 -7.066 1.00 0.00 C ATOM 205 NE ARG A 14 10.310 -3.495 -8.285 1.00 0.00 N ATOM 206 CZ ARG A 14 10.106 -2.271 -8.708 1.00 0.00 C ATOM 207 NH1 ARG A 14 9.290 -1.471 -8.074 1.00 0.00 N ATOM 208 NH2 ARG A 14 10.743 -1.879 -9.776 1.00 0.00 N ATOM 0 H ARG A 14 6.216 -5.557 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 14 8.264 -3.638 -4.822 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.981 -5.914 -5.828 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.458 -5.412 -6.535 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.253 -5.246 -8.235 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.647 -3.643 -7.869 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.585 -3.274 -6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.192 -4.876 -6.659 1.00 0.00 H new ATOM 0 HE ARG A 14 10.952 -4.097 -8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.803 -1.797 -7.239 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.140 -0.521 -8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.377 -2.518 -10.255 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.607 -0.933 -10.132 1.00 0.00 H new ATOM 222 N GLN A 15 5.148 -2.906 -5.404 1.00 0.00 N ATOM 223 CA GLN A 15 4.204 -1.829 -5.831 1.00 0.00 C ATOM 224 C GLN A 15 4.540 -0.566 -5.023 1.00 0.00 C ATOM 225 O GLN A 15 4.470 0.538 -5.528 1.00 0.00 O ATOM 226 CB GLN A 15 2.767 -2.291 -5.539 1.00 0.00 C ATOM 227 CG GLN A 15 1.754 -1.214 -5.985 1.00 0.00 C ATOM 228 CD GLN A 15 0.330 -1.688 -5.668 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.439 -0.998 -5.030 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.062 -2.857 -6.095 1.00 0.00 N ATOM 0 H GLN A 15 4.704 -3.701 -4.945 1.00 0.00 H new ATOM 0 HA GLN A 15 4.294 -1.617 -6.896 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.566 -3.227 -6.061 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.651 -2.489 -4.473 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.958 -0.274 -5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.856 -1.024 -7.053 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.576 -3.444 -6.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.007 -3.184 -5.892 1.00 0.00 H new ATOM 239 N CYS A 16 4.894 -0.799 -3.784 1.00 0.00 N ATOM 240 CA CYS A 16 5.259 0.298 -2.848 1.00 0.00 C ATOM 241 C CYS A 16 6.736 0.708 -2.942 1.00 0.00 C ATOM 242 O CYS A 16 7.102 1.765 -2.465 1.00 0.00 O ATOM 243 CB CYS A 16 4.967 -0.152 -1.441 1.00 0.00 C ATOM 244 SG CYS A 16 3.275 -0.644 -1.044 1.00 0.00 S ATOM 0 H CYS A 16 4.945 -1.732 -3.375 1.00 0.00 H new ATOM 0 HA CYS A 16 4.667 1.170 -3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.621 -0.994 -1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.247 0.657 -0.766 1.00 0.00 H new ATOM 249 N LYS A 17 7.540 -0.133 -3.546 1.00 0.00 N ATOM 250 CA LYS A 17 9.000 0.160 -3.695 1.00 0.00 C ATOM 251 C LYS A 17 9.244 1.564 -4.306 1.00 0.00 C ATOM 252 O LYS A 17 10.013 2.318 -3.738 1.00 0.00 O ATOM 253 CB LYS A 17 9.589 -1.009 -4.556 1.00 0.00 C ATOM 254 CG LYS A 17 11.124 -0.967 -4.816 1.00 0.00 C ATOM 255 CD LYS A 17 11.570 0.212 -5.714 1.00 0.00 C ATOM 256 CE LYS A 17 13.076 0.091 -5.983 1.00 0.00 C ATOM 257 NZ LYS A 17 13.520 1.212 -6.856 1.00 0.00 N ATOM 0 H LYS A 17 7.242 -1.022 -3.947 1.00 0.00 H new ATOM 0 HA LYS A 17 9.506 0.202 -2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.351 -1.951 -4.063 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.079 -1.016 -5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.644 -0.901 -3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.431 -1.903 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.017 0.200 -6.653 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.349 1.162 -5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.626 0.110 -5.042 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.295 -0.864 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.541 1.128 -7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.004 1.175 -7.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.326 2.118 -6.384 1.00 0.00 H new HETATM 271 N HYP A 18 8.612 1.903 -5.412 1.00 0.00 N HETATM 272 CA HYP A 18 8.796 3.225 -6.046 1.00 0.00 C HETATM 273 C HYP A 18 8.129 4.399 -5.291 1.00 0.00 C HETATM 274 O HYP A 18 7.920 5.437 -5.889 1.00 0.00 O HETATM 275 CB HYP A 18 8.254 3.025 -7.461 1.00 0.00 C HETATM 276 CG HYP A 18 7.171 2.024 -7.274 1.00 0.00 C HETATM 277 CD HYP A 18 7.659 1.093 -6.201 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.947 1.309 -8.481 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.143 0.215 -6.628 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.836 0.734 -5.583 1.00 0.00 H new HETATM 0 HG HYP A 18 6.228 2.497 -6.999 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.233 0.652 -8.344 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.873 3.956 -7.881 1.00 0.00 H new HETATM 0 HB2 HYP A 18 9.025 2.661 -8.140 1.00 0.00 H new HETATM 0 HA HYP A 18 9.842 3.531 -6.036 1.00 0.00 H new ATOM 286 N HIS A 19 7.818 4.212 -4.029 1.00 0.00 N ATOM 287 CA HIS A 19 7.174 5.311 -3.237 1.00 0.00 C ATOM 288 C HIS A 19 8.237 6.092 -2.466 1.00 0.00 C ATOM 289 O HIS A 19 9.209 5.522 -2.010 1.00 0.00 O ATOM 290 CB HIS A 19 6.158 4.727 -2.233 1.00 0.00 C ATOM 291 CG HIS A 19 4.980 4.074 -2.971 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.762 4.078 -2.538 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.906 3.384 -4.170 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.994 3.457 -3.376 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.665 3.008 -4.406 1.00 0.00 N ATOM 0 H HIS A 19 7.982 3.347 -3.514 1.00 0.00 H new ATOM 0 HA HIS A 19 6.658 5.975 -3.931 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.649 3.990 -1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.791 5.517 -1.578 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.746 3.183 -4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.930 3.326 -3.241 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.309 2.487 -5.207 1.00 0.00 H new ATOM 303 N ARG A 20 8.024 7.377 -2.334 1.00 0.00 N ATOM 304 CA ARG A 20 8.997 8.245 -1.594 1.00 0.00 C ATOM 305 C ARG A 20 8.920 7.990 -0.075 1.00 0.00 C ATOM 306 O ARG A 20 9.568 8.671 0.696 1.00 0.00 O ATOM 307 CB ARG A 20 8.673 9.728 -1.898 1.00 0.00 C ATOM 308 CG ARG A 20 8.712 10.077 -3.419 1.00 0.00 C ATOM 309 CD ARG A 20 10.111 9.892 -4.071 1.00 0.00 C ATOM 310 NE ARG A 20 10.520 8.453 -4.044 1.00 0.00 N ATOM 311 CZ ARG A 20 10.044 7.579 -4.896 1.00 0.00 C ATOM 312 NH1 ARG A 20 9.187 7.942 -5.813 1.00 0.00 N ATOM 313 NH2 ARG A 20 10.454 6.344 -4.795 1.00 0.00 N ATOM 0 H ARG A 20 7.212 7.868 -2.709 1.00 0.00 H new ATOM 0 HA ARG A 20 10.009 8.007 -1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.684 9.963 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.385 10.362 -1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.991 9.450 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.393 11.111 -3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.088 10.250 -5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.848 10.495 -3.540 1.00 0.00 H new ATOM 0 HE ARG A 20 11.190 8.143 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.882 8.914 -5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.823 7.254 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.124 6.087 -4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.105 5.636 -5.441 1.00 0.00 H new ATOM 327 N CYS A 21 8.128 7.015 0.299 1.00 0.00 N ATOM 328 CA CYS A 21 7.947 6.644 1.737 1.00 0.00 C ATOM 329 C CYS A 21 8.479 5.218 1.946 1.00 0.00 C ATOM 330 O CYS A 21 8.825 4.838 3.048 1.00 0.00 O ATOM 331 CB CYS A 21 6.467 6.653 2.094 1.00 0.00 C ATOM 332 SG CYS A 21 5.443 8.094 1.709 1.00 0.00 S ATOM 0 H CYS A 21 7.585 6.446 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 21 8.482 7.358 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.012 5.793 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.393 6.483 3.168 1.00 0.00 H new HETATM 337 N CY3 A 22 8.522 4.479 0.863 1.00 0.00 N HETATM 338 CA CY3 A 22 9.002 3.067 0.884 1.00 0.00 C HETATM 339 C CY3 A 22 9.758 2.797 -0.411 1.00 0.00 C HETATM 340 O CY3 A 22 9.588 1.792 -1.068 1.00 0.00 O HETATM 341 CB CY3 A 22 7.755 2.175 1.044 1.00 0.00 C HETATM 342 SG CY3 A 22 6.895 2.391 2.623 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.607 3.705 -0.799 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.138 3.572 -1.659 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.741 4.549 -0.242 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.061 2.389 0.231 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.052 1.131 0.943 1.00 0.00 H new HETATM 0 HA CY3 A 22 9.688 2.861 1.706 1.00 0.00 H new HETATM 0 H CY3 A 22 8.725 5.075 0.060 1.00 0.00 H new TER 350 CY3 A 22