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+ 160:sc= -0.0403 (180deg=-0.507) USER MOD Single : A 10 SER OG : rot -100:sc= -0.1 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0804 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0487 (180deg=-0.494) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.98 K(o=-3,f=-3.7!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.810 6.566 -1.214 1.00 0.00 N HETATM 2 CA PCA A 1 -4.950 5.970 0.132 1.00 0.00 C HETATM 3 CB PCA A 1 -5.657 4.625 -0.074 1.00 0.00 C HETATM 4 CG PCA A 1 -5.384 4.233 -1.519 1.00 0.00 C HETATM 5 CD PCA A 1 -5.191 5.562 -2.206 1.00 0.00 C HETATM 6 OE PCA A 1 -5.334 5.758 -3.395 1.00 0.00 O HETATM 7 C PCA A 1 -3.594 5.809 0.829 1.00 0.00 C HETATM 8 O PCA A 1 -2.573 5.735 0.172 1.00 0.00 O HETATM 0 H2 PCA A 1 -5.749 6.658 -1.652 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.529 6.617 0.791 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.274 3.872 0.615 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.727 4.713 0.112 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -4.499 3.603 -1.605 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -6.216 3.675 -1.949 1.00 0.00 H new ATOM 15 N ARG A 2 -3.651 5.763 2.135 1.00 0.00 N ATOM 16 CA ARG A 2 -2.419 5.608 2.968 1.00 0.00 C ATOM 17 C ARG A 2 -2.094 4.108 3.121 1.00 0.00 C ATOM 18 O ARG A 2 -2.048 3.559 4.203 1.00 0.00 O ATOM 19 CB ARG A 2 -2.699 6.313 4.335 1.00 0.00 C ATOM 20 CG ARG A 2 -3.923 5.709 5.073 1.00 0.00 C ATOM 21 CD ARG A 2 -4.125 6.468 6.400 1.00 0.00 C ATOM 22 NE ARG A 2 -5.277 5.859 7.136 1.00 0.00 N ATOM 23 CZ ARG A 2 -6.522 6.096 6.802 1.00 0.00 C ATOM 24 NH1 ARG A 2 -6.806 6.883 5.798 1.00 0.00 N ATOM 25 NH2 ARG A 2 -7.461 5.522 7.502 1.00 0.00 N ATOM 0 H ARG A 2 -4.517 5.828 2.670 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.545 6.069 2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.818 6.230 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.869 7.376 4.164 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.816 5.789 4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.762 4.648 5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.220 6.415 7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.317 7.523 6.205 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.087 5.239 7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.055 7.321 5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.779 7.060 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.215 4.911 8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.441 5.684 7.270 1.00 0.00 H new ATOM 39 N LEU A 3 -1.871 3.489 1.989 1.00 0.00 N ATOM 40 CA LEU A 3 -1.543 2.031 1.936 1.00 0.00 C ATOM 41 C LEU A 3 -0.066 1.816 2.333 1.00 0.00 C ATOM 42 O LEU A 3 0.274 1.910 3.495 1.00 0.00 O ATOM 43 CB LEU A 3 -1.880 1.578 0.475 1.00 0.00 C ATOM 44 CG LEU A 3 -1.669 0.053 0.228 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.618 -0.783 1.111 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.945 -0.264 -1.256 1.00 0.00 C ATOM 0 H LEU A 3 -1.903 3.945 1.077 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.117 1.429 2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.917 1.833 0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.259 2.140 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.641 -0.202 0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.452 -1.843 0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.422 -0.568 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.652 -0.530 0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.799 -1.329 -1.434 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.972 0.007 -1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.260 0.306 -1.883 1.00 0.00 H new ATOM 58 N CYS A 4 0.750 1.528 1.355 1.00 0.00 N ATOM 59 CA CYS A 4 2.214 1.286 1.512 1.00 0.00 C ATOM 60 C CYS A 4 2.943 2.331 2.368 1.00 0.00 C ATOM 61 O CYS A 4 3.627 2.007 3.319 1.00 0.00 O ATOM 62 CB CYS A 4 2.875 1.303 0.147 1.00 0.00 C ATOM 63 SG CYS A 4 2.300 0.290 -1.235 1.00 0.00 S ATOM 0 H CYS A 4 0.435 1.446 0.388 1.00 0.00 H new ATOM 0 HA CYS A 4 2.293 0.323 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.851 2.337 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.922 1.044 0.306 1.00 0.00 H new ATOM 68 N CYS A 5 2.749 3.562 1.968 1.00 0.00 N ATOM 69 CA CYS A 5 3.394 4.718 2.662 1.00 0.00 C ATOM 70 C CYS A 5 2.678 5.088 3.965 1.00 0.00 C ATOM 71 O CYS A 5 3.228 5.792 4.789 1.00 0.00 O ATOM 72 CB CYS A 5 3.405 5.882 1.636 1.00 0.00 C ATOM 73 SG CYS A 5 4.484 7.324 1.855 1.00 0.00 S ATOM 0 H CYS A 5 2.160 3.819 1.176 1.00 0.00 H new ATOM 0 HA CYS A 5 4.408 4.470 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.648 5.448 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.384 6.257 1.570 1.00 0.00 H new ATOM 78 N GLY A 6 1.472 4.601 4.113 1.00 0.00 N ATOM 79 CA GLY A 6 0.685 4.894 5.347 1.00 0.00 C ATOM 80 C GLY A 6 1.020 3.865 6.431 1.00 0.00 C ATOM 81 O GLY A 6 0.998 4.179 7.605 1.00 0.00 O ATOM 0 H GLY A 6 0.998 4.011 3.429 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.911 5.899 5.704 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.382 4.867 5.124 1.00 0.00 H new ATOM 85 N PHE A 7 1.320 2.667 5.992 1.00 0.00 N ATOM 86 CA PHE A 7 1.668 1.561 6.932 1.00 0.00 C ATOM 87 C PHE A 7 2.445 0.387 6.272 1.00 0.00 C ATOM 88 O PHE A 7 2.197 -0.003 5.140 1.00 0.00 O ATOM 89 CB PHE A 7 0.346 1.051 7.591 1.00 0.00 C ATOM 90 CG PHE A 7 -0.740 0.677 6.564 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.617 -0.439 5.763 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.869 1.464 6.440 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.600 -0.766 4.854 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.855 1.140 5.532 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.721 0.023 4.739 1.00 0.00 C ATOM 0 H PHE A 7 1.338 2.407 5.006 1.00 0.00 H new ATOM 0 HA PHE A 7 2.352 1.963 7.679 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.568 0.181 8.209 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.042 1.823 8.256 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.260 -1.064 5.849 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.980 2.341 7.060 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.490 -1.642 4.232 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.733 1.763 5.443 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.493 -0.233 4.029 1.00 0.00 H new HETATM 105 N HYP A 8 3.379 -0.149 7.034 1.00 0.00 N HETATM 106 CA HYP A 8 4.390 -1.090 6.519 1.00 0.00 C HETATM 107 C HYP A 8 3.785 -2.423 6.063 1.00 0.00 C HETATM 108 O HYP A 8 4.498 -3.265 5.551 1.00 0.00 O HETATM 109 CB HYP A 8 5.385 -1.250 7.664 1.00 0.00 C HETATM 110 CG HYP A 8 4.555 -1.014 8.874 1.00 0.00 C HETATM 111 CD HYP A 8 3.584 0.068 8.485 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.367 -0.596 9.962 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.987 1.060 8.688 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.649 -0.015 9.038 1.00 0.00 H new HETATM 0 HG HYP A 8 4.041 -1.919 9.199 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.805 -0.443 10.750 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.833 -2.243 7.671 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.202 -0.532 7.590 1.00 0.00 H new HETATM 0 HA HYP A 8 4.871 -0.712 5.617 1.00 0.00 H new ATOM 120 N LYS A 9 2.497 -2.557 6.266 1.00 0.00 N ATOM 121 CA LYS A 9 1.792 -3.808 5.867 1.00 0.00 C ATOM 122 C LYS A 9 1.930 -3.985 4.355 1.00 0.00 C ATOM 123 O LYS A 9 2.138 -5.095 3.903 1.00 0.00 O ATOM 124 CB LYS A 9 0.294 -3.723 6.217 1.00 0.00 C ATOM 125 CG LYS A 9 0.104 -3.369 7.708 1.00 0.00 C ATOM 126 CD LYS A 9 -1.406 -3.270 8.008 1.00 0.00 C ATOM 127 CE LYS A 9 -1.625 -2.854 9.474 1.00 0.00 C ATOM 128 NZ LYS A 9 -1.026 -1.512 9.724 1.00 0.00 N ATOM 0 H LYS A 9 1.903 -1.847 6.694 1.00 0.00 H new ATOM 0 HA LYS A 9 2.234 -4.649 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.188 -2.970 5.594 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.191 -4.675 5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.565 -4.130 8.338 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.597 -2.424 7.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.871 -2.543 7.342 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.887 -4.230 7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.692 -2.831 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.175 -3.591 10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.453 -1.095 10.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.000 -1.610 9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.207 -0.894 8.908 1.00 0.00 H new ATOM 142 N SER A 10 1.815 -2.901 3.613 1.00 0.00 N ATOM 143 CA SER A 10 1.941 -3.040 2.127 1.00 0.00 C ATOM 144 C SER A 10 3.365 -2.743 1.629 1.00 0.00 C ATOM 145 O SER A 10 3.812 -3.347 0.675 1.00 0.00 O ATOM 146 CB SER A 10 0.915 -2.090 1.497 1.00 0.00 C ATOM 147 OG SER A 10 -0.327 -2.597 1.962 1.00 0.00 O ATOM 0 H SER A 10 1.645 -1.957 3.961 1.00 0.00 H new ATOM 0 HA SER A 10 1.744 -4.071 1.834 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.073 -1.059 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.972 -2.101 0.409 1.00 0.00 H new ATOM 0 HG SER A 10 -0.744 -3.137 1.259 1.00 0.00 H new ATOM 153 N CYS A 11 4.017 -1.833 2.309 1.00 0.00 N ATOM 154 CA CYS A 11 5.421 -1.372 2.007 1.00 0.00 C ATOM 155 C CYS A 11 6.442 -2.391 1.456 1.00 0.00 C ATOM 156 O CYS A 11 7.352 -2.008 0.747 1.00 0.00 O ATOM 157 CB CYS A 11 5.961 -0.776 3.296 1.00 0.00 C ATOM 158 SG CYS A 11 7.647 -0.125 3.406 1.00 0.00 S ATOM 0 H CYS A 11 3.609 -1.358 3.114 1.00 0.00 H new ATOM 0 HA CYS A 11 5.317 -0.680 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.289 0.036 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.868 -1.544 4.063 1.00 0.00 H new ATOM 163 N ARG A 12 6.268 -3.645 1.785 1.00 0.00 N ATOM 164 CA ARG A 12 7.209 -4.714 1.309 1.00 0.00 C ATOM 165 C ARG A 12 6.929 -5.149 -0.152 1.00 0.00 C ATOM 166 O ARG A 12 7.577 -6.038 -0.667 1.00 0.00 O ATOM 167 CB ARG A 12 7.056 -5.889 2.307 1.00 0.00 C ATOM 168 CG ARG A 12 8.052 -7.047 2.035 1.00 0.00 C ATOM 169 CD ARG A 12 7.842 -8.158 3.080 1.00 0.00 C ATOM 170 NE ARG A 12 6.451 -8.690 2.926 1.00 0.00 N ATOM 171 CZ ARG A 12 5.952 -9.562 3.766 1.00 0.00 C ATOM 172 NH1 ARG A 12 6.660 -9.996 4.775 1.00 0.00 N ATOM 173 NH2 ARG A 12 4.734 -9.981 3.562 1.00 0.00 N ATOM 0 H ARG A 12 5.504 -3.982 2.371 1.00 0.00 H new ATOM 0 HA ARG A 12 8.234 -4.344 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.205 -5.519 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.037 -6.273 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.900 -7.443 1.031 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.077 -6.678 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.572 -8.955 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.990 -7.766 4.086 1.00 0.00 H new ATOM 0 HE ARG A 12 5.878 -8.365 2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.611 -9.655 4.914 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.261 -10.675 5.423 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.200 -9.630 2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.315 -10.660 4.197 1.00 0.00 H new ATOM 187 N SER A 13 5.981 -4.508 -0.788 1.00 0.00 N ATOM 188 CA SER A 13 5.630 -4.859 -2.201 1.00 0.00 C ATOM 189 C SER A 13 6.447 -4.076 -3.239 1.00 0.00 C ATOM 190 O SER A 13 6.958 -3.004 -2.976 1.00 0.00 O ATOM 191 CB SER A 13 4.125 -4.586 -2.404 1.00 0.00 C ATOM 192 OG SER A 13 3.841 -4.951 -3.750 1.00 0.00 O ATOM 0 H SER A 13 5.430 -3.750 -0.386 1.00 0.00 H new ATOM 0 HA SER A 13 5.869 -5.911 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.524 -5.169 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.891 -3.536 -2.226 1.00 0.00 H new ATOM 0 HG SER A 13 2.891 -4.799 -3.937 1.00 0.00 H new ATOM 198 N ARG A 14 6.532 -4.671 -4.402 1.00 0.00 N ATOM 199 CA ARG A 14 7.280 -4.055 -5.541 1.00 0.00 C ATOM 200 C ARG A 14 6.484 -2.810 -5.957 1.00 0.00 C ATOM 201 O ARG A 14 7.044 -1.816 -6.377 1.00 0.00 O ATOM 202 CB ARG A 14 7.357 -5.088 -6.679 1.00 0.00 C ATOM 203 CG ARG A 14 8.107 -4.506 -7.897 1.00 0.00 C ATOM 204 CD ARG A 14 8.188 -5.585 -8.991 1.00 0.00 C ATOM 205 NE ARG A 14 8.896 -5.000 -10.175 1.00 0.00 N ATOM 206 CZ ARG A 14 8.295 -4.742 -11.312 1.00 0.00 C ATOM 207 NH1 ARG A 14 7.022 -4.983 -11.485 1.00 0.00 N ATOM 208 NH2 ARG A 14 9.015 -4.234 -12.274 1.00 0.00 N ATOM 0 H ARG A 14 6.107 -5.574 -4.614 1.00 0.00 H new ATOM 0 HA ARG A 14 8.299 -3.769 -5.279 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.866 -5.986 -6.328 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.351 -5.387 -6.974 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.588 -3.625 -8.274 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.108 -4.187 -7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.723 -6.460 -8.623 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.189 -5.917 -9.272 1.00 0.00 H new ATOM 0 HE ARG A 14 9.891 -4.793 -10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.471 -5.381 -10.725 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.580 -4.773 -12.380 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.008 -4.052 -12.126 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.585 -4.019 -13.174 1.00 0.00 H new ATOM 222 N GLN A 15 5.184 -2.924 -5.819 1.00 0.00 N ATOM 223 CA GLN A 15 4.258 -1.806 -6.172 1.00 0.00 C ATOM 224 C GLN A 15 4.494 -0.668 -5.162 1.00 0.00 C ATOM 225 O GLN A 15 4.254 0.486 -5.459 1.00 0.00 O ATOM 226 CB GLN A 15 2.815 -2.335 -6.090 1.00 0.00 C ATOM 227 CG GLN A 15 1.806 -1.228 -6.464 1.00 0.00 C ATOM 228 CD GLN A 15 0.389 -1.804 -6.378 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.256 -2.054 -7.376 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.129 -2.027 -5.202 1.00 0.00 N ATOM 0 H GLN A 15 4.719 -3.762 -5.470 1.00 0.00 H new ATOM 0 HA GLN A 15 4.433 -1.430 -7.180 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.695 -3.185 -6.762 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.611 -2.694 -5.081 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.910 -0.379 -5.789 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.004 -0.861 -7.471 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.408 -1.819 -4.360 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.071 -2.410 -5.124 1.00 0.00 H new ATOM 239 N CYS A 16 4.956 -1.054 -3.995 1.00 0.00 N ATOM 240 CA CYS A 16 5.244 -0.080 -2.903 1.00 0.00 C ATOM 241 C CYS A 16 6.669 0.484 -2.982 1.00 0.00 C ATOM 242 O CYS A 16 6.955 1.508 -2.390 1.00 0.00 O ATOM 243 CB CYS A 16 5.072 -0.755 -1.553 1.00 0.00 C ATOM 244 SG CYS A 16 3.441 -1.362 -1.072 1.00 0.00 S ATOM 0 H CYS A 16 5.148 -2.026 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 16 4.541 0.745 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.760 -1.600 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.397 -0.049 -0.789 1.00 0.00 H new ATOM 249 N LYS A 17 7.521 -0.201 -3.705 1.00 0.00 N ATOM 250 CA LYS A 17 8.939 0.253 -3.855 1.00 0.00 C ATOM 251 C LYS A 17 9.094 1.735 -4.312 1.00 0.00 C ATOM 252 O LYS A 17 9.913 2.436 -3.752 1.00 0.00 O ATOM 253 CB LYS A 17 9.644 -0.703 -4.862 1.00 0.00 C ATOM 254 CG LYS A 17 11.143 -0.346 -5.061 1.00 0.00 C ATOM 255 CD LYS A 17 11.921 -0.460 -3.722 1.00 0.00 C ATOM 256 CE LYS A 17 13.407 -0.128 -3.945 1.00 0.00 C ATOM 257 NZ LYS A 17 14.014 -1.087 -4.912 1.00 0.00 N ATOM 0 H LYS A 17 7.293 -1.062 -4.202 1.00 0.00 H new ATOM 0 HA LYS A 17 9.403 0.214 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.561 -1.729 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.131 -0.658 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.585 -1.013 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.231 0.667 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.495 0.221 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.822 -1.468 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.506 0.890 -4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.942 -0.170 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.049 -1.069 -4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.665 -2.047 -4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.752 -0.816 -5.881 1.00 0.00 H new HETATM 271 N HYP A 18 8.336 2.187 -5.291 1.00 0.00 N HETATM 272 CA HYP A 18 8.428 3.583 -5.773 1.00 0.00 C HETATM 273 C HYP A 18 7.776 4.632 -4.841 1.00 0.00 C HETATM 274 O HYP A 18 7.666 5.778 -5.234 1.00 0.00 O HETATM 275 CB HYP A 18 7.793 3.528 -7.157 1.00 0.00 C HETATM 276 CG HYP A 18 6.743 2.482 -7.009 1.00 0.00 C HETATM 277 CD HYP A 18 7.313 1.451 -6.065 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.450 1.898 -8.270 1.00 0.00 O HETATM 0 HD23 HYP A 18 7.752 0.614 -6.608 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.542 1.039 -5.414 1.00 0.00 H new HETATM 0 HG HYP A 18 5.812 2.898 -6.624 1.00 0.00 H new HETATM 0 HD1 HYP A 18 5.760 1.211 -8.160 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.366 4.489 -7.443 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.521 3.262 -7.924 1.00 0.00 H new HETATM 0 HA HYP A 18 9.461 3.929 -5.796 1.00 0.00 H new ATOM 286 N HIS A 19 7.372 4.226 -3.661 1.00 0.00 N ATOM 287 CA HIS A 19 6.730 5.197 -2.714 1.00 0.00 C ATOM 288 C HIS A 19 7.773 6.005 -1.945 1.00 0.00 C ATOM 289 O HIS A 19 8.867 5.541 -1.697 1.00 0.00 O ATOM 290 CB HIS A 19 5.837 4.429 -1.722 1.00 0.00 C ATOM 291 CG HIS A 19 4.656 3.802 -2.478 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.436 3.804 -2.051 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.584 3.138 -3.694 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.670 3.206 -2.905 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.342 2.776 -3.943 1.00 0.00 N ATOM 0 H HIS A 19 7.457 3.271 -3.313 1.00 0.00 H new ATOM 0 HA HIS A 19 6.130 5.894 -3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.415 3.653 -1.221 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.471 5.104 -0.948 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.425 2.946 -4.343 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.605 3.077 -2.777 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.986 2.276 -4.757 1.00 0.00 H new ATOM 303 N ARG A 20 7.387 7.201 -1.589 1.00 0.00 N ATOM 304 CA ARG A 20 8.291 8.123 -0.833 1.00 0.00 C ATOM 305 C ARG A 20 8.657 7.561 0.549 1.00 0.00 C ATOM 306 O ARG A 20 9.657 7.945 1.123 1.00 0.00 O ATOM 307 CB ARG A 20 7.592 9.501 -0.666 1.00 0.00 C ATOM 308 CG ARG A 20 7.361 10.255 -2.017 1.00 0.00 C ATOM 309 CD ARG A 20 6.451 9.486 -3.001 1.00 0.00 C ATOM 310 NE ARG A 20 6.222 10.342 -4.205 1.00 0.00 N ATOM 311 CZ ARG A 20 5.596 9.879 -5.259 1.00 0.00 C ATOM 312 NH1 ARG A 20 5.153 8.648 -5.284 1.00 0.00 N ATOM 313 NH2 ARG A 20 5.429 10.679 -6.275 1.00 0.00 N ATOM 0 H ARG A 20 6.465 7.587 -1.793 1.00 0.00 H new ATOM 0 HA ARG A 20 9.215 8.231 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.631 9.354 -0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.195 10.127 -0.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.918 11.229 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.325 10.438 -2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.917 8.544 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.502 9.240 -2.525 1.00 0.00 H new ATOM 0 HE ARG A 20 6.559 11.305 -4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.294 8.039 -4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.667 8.298 -6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.782 11.635 -6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.946 10.349 -7.110 1.00 0.00 H new ATOM 327 N CYS A 21 7.831 6.666 1.035 1.00 0.00 N ATOM 328 CA CYS A 21 8.065 6.034 2.373 1.00 0.00 C ATOM 329 C CYS A 21 8.758 4.670 2.243 1.00 0.00 C ATOM 330 O CYS A 21 9.318 4.184 3.207 1.00 0.00 O ATOM 331 CB CYS A 21 6.751 5.761 3.101 1.00 0.00 C ATOM 332 SG CYS A 21 5.540 7.029 3.551 1.00 0.00 S ATOM 0 H CYS A 21 6.992 6.342 0.554 1.00 0.00 H new ATOM 0 HA CYS A 21 8.685 6.742 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.214 5.035 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.020 5.259 4.030 1.00 0.00 H new HETATM 337 N CY3 A 22 8.703 4.096 1.067 1.00 0.00 N HETATM 338 CA CY3 A 22 9.332 2.761 0.845 1.00 0.00 C HETATM 339 C CY3 A 22 9.978 2.702 -0.529 1.00 0.00 C HETATM 340 O CY3 A 22 9.956 1.702 -1.215 1.00 0.00 O HETATM 341 CB CY3 A 22 8.195 1.738 1.032 1.00 0.00 C HETATM 342 SG CY3 A 22 7.495 1.760 2.702 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.569 3.782 -0.951 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.018 3.793 -1.867 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.584 4.617 -0.366 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.405 1.944 0.310 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.573 0.739 0.815 1.00 0.00 H new HETATM 0 HA CY3 A 22 10.141 2.550 1.544 1.00 0.00 H new HETATM 0 H CY3 A 22 8.750 4.809 0.339 1.00 0.00 H new TER 350 CY3 A 22