USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 Single : A 1 CYS N :NH3+ -142:sc= 0.861 (180deg=0.358) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.309) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.352 USER MOD Single : A 22 SER OG : rot 93:sc= -0.486! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.977 -8.850 4.458 1.00 0.00 N ATOM 2 CA CYS A 1 -1.665 -7.689 3.575 1.00 0.00 C ATOM 3 C CYS A 1 -2.387 -7.857 2.243 1.00 0.00 C ATOM 4 O CYS A 1 -3.061 -8.839 2.002 1.00 0.00 O ATOM 5 CB CYS A 1 -0.161 -7.627 3.310 1.00 0.00 C ATOM 6 SG CYS A 1 0.450 -9.273 2.872 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.082 -8.522 5.439 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.863 -9.296 4.145 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.204 -9.544 4.406 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.991 -6.772 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.047 -6.925 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.359 -7.259 4.195 1.00 0.00 H new ATOM 13 N LYS A 2 -2.229 -6.909 1.373 1.00 0.00 N ATOM 14 CA LYS A 2 -2.872 -6.991 0.040 1.00 0.00 C ATOM 15 C LYS A 2 -1.882 -6.420 -0.970 1.00 0.00 C ATOM 16 O LYS A 2 -1.293 -5.382 -0.749 1.00 0.00 O ATOM 17 CB LYS A 2 -4.164 -6.181 0.051 1.00 0.00 C ATOM 18 CG LYS A 2 -5.038 -6.654 1.217 1.00 0.00 C ATOM 19 CD LYS A 2 -6.445 -6.067 1.082 1.00 0.00 C ATOM 20 CE LYS A 2 -7.413 -7.160 0.623 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.801 -6.802 1.031 1.00 0.00 N ATOM 0 H LYS A 2 -1.674 -6.068 1.530 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.124 -8.019 -0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.942 -5.119 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.695 -6.306 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.088 -7.743 1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.595 -6.346 2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.772 -5.655 2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.441 -5.246 0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.360 -7.276 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.130 -8.118 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.457 -7.546 0.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.846 -6.713 2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.069 -5.897 0.594 1.00 0.00 H new ATOM 35 N GLY A 3 -1.654 -7.103 -2.051 1.00 0.00 N ATOM 36 CA GLY A 3 -0.664 -6.619 -3.029 1.00 0.00 C ATOM 37 C GLY A 3 -1.165 -5.389 -3.765 1.00 0.00 C ATOM 38 O GLY A 3 -1.696 -4.453 -3.195 1.00 0.00 O ATOM 0 H GLY A 3 -2.116 -7.979 -2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.269 -6.383 -2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.443 -7.409 -3.747 1.00 0.00 H new ATOM 42 N LYS A 4 -0.955 -5.393 -5.038 1.00 0.00 N ATOM 43 CA LYS A 4 -1.344 -4.243 -5.885 1.00 0.00 C ATOM 44 C LYS A 4 -2.862 -4.149 -6.020 1.00 0.00 C ATOM 45 O LYS A 4 -3.561 -5.141 -6.067 1.00 0.00 O ATOM 46 CB LYS A 4 -0.714 -4.408 -7.268 1.00 0.00 C ATOM 47 CG LYS A 4 0.770 -4.034 -7.196 1.00 0.00 C ATOM 48 CD LYS A 4 1.328 -3.874 -8.612 1.00 0.00 C ATOM 49 CE LYS A 4 1.804 -2.435 -8.815 1.00 0.00 C ATOM 50 NZ LYS A 4 0.629 -1.551 -9.057 1.00 0.00 N ATOM 0 H LYS A 4 -0.519 -6.164 -5.544 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.988 -3.326 -5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.825 -5.437 -7.611 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.226 -3.774 -7.992 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.895 -3.106 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.324 -4.805 -6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.155 -4.567 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.561 -4.121 -9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.353 -2.095 -7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.491 -2.384 -9.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.953 -0.573 -9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.123 -1.871 -9.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.010 -1.591 -8.238 1.00 0.00 H new ATOM 64 N GLY A 5 -3.367 -2.952 -6.092 1.00 0.00 N ATOM 65 CA GLY A 5 -4.838 -2.765 -6.237 1.00 0.00 C ATOM 66 C GLY A 5 -5.484 -2.653 -4.861 1.00 0.00 C ATOM 67 O GLY A 5 -6.660 -2.370 -4.740 1.00 0.00 O ATOM 0 H GLY A 5 -2.823 -2.090 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.044 -1.867 -6.819 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.268 -3.604 -6.783 1.00 0.00 H new ATOM 71 N ALA A 6 -4.732 -2.865 -3.818 1.00 0.00 N ATOM 72 CA ALA A 6 -5.323 -2.759 -2.458 1.00 0.00 C ATOM 73 C ALA A 6 -5.236 -1.306 -1.986 1.00 0.00 C ATOM 74 O ALA A 6 -4.663 -0.465 -2.646 1.00 0.00 O ATOM 75 CB ALA A 6 -4.549 -3.663 -1.501 1.00 0.00 C ATOM 0 H ALA A 6 -3.741 -3.105 -3.848 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.367 -3.070 -2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.979 -3.588 -0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.610 -4.695 -1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.505 -3.352 -1.471 1.00 0.00 H new ATOM 81 N LYS A 7 -5.794 -1.001 -0.848 1.00 0.00 N ATOM 82 CA LYS A 7 -5.724 0.399 -0.343 1.00 0.00 C ATOM 83 C LYS A 7 -4.702 0.452 0.795 1.00 0.00 C ATOM 84 O LYS A 7 -4.827 -0.249 1.780 1.00 0.00 O ATOM 85 CB LYS A 7 -7.101 0.838 0.166 1.00 0.00 C ATOM 86 CG LYS A 7 -7.693 1.871 -0.798 1.00 0.00 C ATOM 87 CD LYS A 7 -8.851 1.244 -1.580 1.00 0.00 C ATOM 88 CE LYS A 7 -9.009 1.959 -2.924 1.00 0.00 C ATOM 89 NZ LYS A 7 -9.157 3.426 -2.696 1.00 0.00 N ATOM 0 H LYS A 7 -6.294 -1.657 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.422 1.072 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.764 -0.024 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.013 1.265 1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.045 2.741 -0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.925 2.222 -1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.662 0.183 -1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.774 1.320 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.142 1.764 -3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.881 1.573 -3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.561 3.870 -3.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.788 3.589 -1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.225 3.842 -2.498 1.00 0.00 H new ATOM 103 N CYS A 8 -3.680 1.256 0.664 1.00 0.00 N ATOM 104 CA CYS A 8 -2.649 1.316 1.740 1.00 0.00 C ATOM 105 C CYS A 8 -2.248 2.762 2.026 1.00 0.00 C ATOM 106 O CYS A 8 -2.645 3.683 1.340 1.00 0.00 O ATOM 107 CB CYS A 8 -1.408 0.537 1.300 1.00 0.00 C ATOM 108 SG CYS A 8 -0.600 1.403 -0.073 1.00 0.00 S ATOM 0 H CYS A 8 -3.516 1.869 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.070 0.879 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.716 0.434 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.689 -0.470 0.993 1.00 0.00 H new ATOM 113 N SER A 9 -1.447 2.955 3.038 1.00 0.00 N ATOM 114 CA SER A 9 -0.988 4.328 3.391 1.00 0.00 C ATOM 115 C SER A 9 0.539 4.376 3.302 1.00 0.00 C ATOM 116 O SER A 9 1.230 3.593 3.923 1.00 0.00 O ATOM 117 CB SER A 9 -1.425 4.664 4.818 1.00 0.00 C ATOM 118 OG SER A 9 -1.219 6.050 5.061 1.00 0.00 O ATOM 0 H SER A 9 -1.088 2.214 3.640 1.00 0.00 H new ATOM 0 HA SER A 9 -1.424 5.052 2.703 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.476 4.411 4.957 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.857 4.070 5.534 1.00 0.00 H new ATOM 0 HG SER A 9 -1.500 6.267 5.974 1.00 0.00 H new ATOM 124 N ARG A 10 1.071 5.285 2.530 1.00 0.00 N ATOM 125 CA ARG A 10 2.554 5.379 2.394 1.00 0.00 C ATOM 126 C ARG A 10 3.220 5.180 3.760 1.00 0.00 C ATOM 127 O ARG A 10 4.349 4.741 3.849 1.00 0.00 O ATOM 128 CB ARG A 10 2.923 6.759 1.847 1.00 0.00 C ATOM 129 CG ARG A 10 2.564 7.825 2.884 1.00 0.00 C ATOM 130 CD ARG A 10 1.583 8.826 2.278 1.00 0.00 C ATOM 131 NE ARG A 10 1.610 10.082 3.076 1.00 0.00 N ATOM 132 CZ ARG A 10 1.810 11.225 2.485 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.185 11.500 1.374 1.00 0.00 N ATOM 134 NH2 ARG A 10 2.637 12.090 3.002 1.00 0.00 N ATOM 0 H ARG A 10 0.542 5.968 1.987 1.00 0.00 H new ATOM 0 HA ARG A 10 2.902 4.604 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.988 6.800 1.620 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.391 6.948 0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.123 7.356 3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.465 8.340 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.850 9.034 1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.576 8.408 2.270 1.00 0.00 H new ATOM 0 HE ARG A 10 1.472 10.047 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.541 10.820 0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.340 12.395 0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.127 11.871 3.869 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.794 12.985 2.539 1.00 0.00 H new ATOM 148 N LEU A 11 2.533 5.499 4.824 1.00 0.00 N ATOM 149 CA LEU A 11 3.134 5.325 6.177 1.00 0.00 C ATOM 150 C LEU A 11 2.783 3.939 6.713 1.00 0.00 C ATOM 151 O LEU A 11 3.637 3.198 7.159 1.00 0.00 O ATOM 152 CB LEU A 11 2.575 6.385 7.127 1.00 0.00 C ATOM 153 CG LEU A 11 3.726 7.081 7.855 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.184 8.286 8.625 1.00 0.00 C ATOM 155 CD2 LEU A 11 4.379 6.103 8.835 1.00 0.00 C ATOM 0 H LEU A 11 1.584 5.872 4.815 1.00 0.00 H new ATOM 0 HA LEU A 11 4.217 5.431 6.107 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.990 7.116 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.902 5.922 7.849 1.00 0.00 H new ATOM 0 HG LEU A 11 4.467 7.414 7.128 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.003 8.784 9.145 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.719 8.984 7.929 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.444 7.951 9.351 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.199 6.600 9.353 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.639 5.769 9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.764 5.242 8.288 1.00 0.00 H new ATOM 167 N MET A 12 1.530 3.585 6.671 1.00 0.00 N ATOM 168 CA MET A 12 1.114 2.247 7.176 1.00 0.00 C ATOM 169 C MET A 12 0.849 1.325 5.990 1.00 0.00 C ATOM 170 O MET A 12 -0.172 0.672 5.910 1.00 0.00 O ATOM 171 CB MET A 12 -0.160 2.387 8.009 1.00 0.00 C ATOM 172 CG MET A 12 -0.002 3.548 8.991 1.00 0.00 C ATOM 173 SD MET A 12 -1.429 3.600 10.101 1.00 0.00 S ATOM 174 CE MET A 12 -1.587 5.401 10.168 1.00 0.00 C ATOM 0 H MET A 12 0.774 4.165 6.308 1.00 0.00 H new ATOM 0 HA MET A 12 1.905 1.828 7.797 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.016 2.562 7.357 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.356 1.462 8.551 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.916 3.428 9.567 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.083 4.489 8.447 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.425 5.669 10.812 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.669 5.832 10.568 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.763 5.788 9.164 1.00 0.00 H new ATOM 184 N TYR A 13 1.763 1.271 5.063 1.00 0.00 N ATOM 185 CA TYR A 13 1.568 0.396 3.876 1.00 0.00 C ATOM 186 C TYR A 13 1.174 -1.008 4.330 1.00 0.00 C ATOM 187 O TYR A 13 1.906 -1.673 5.037 1.00 0.00 O ATOM 188 CB TYR A 13 2.866 0.332 3.073 1.00 0.00 C ATOM 189 CG TYR A 13 3.855 -0.582 3.762 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.218 -0.347 5.092 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.414 -1.658 3.062 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.139 -1.190 5.726 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.336 -2.499 3.695 1.00 0.00 C ATOM 194 CZ TYR A 13 5.699 -2.265 5.026 1.00 0.00 C ATOM 195 OH TYR A 13 6.608 -3.094 5.650 1.00 0.00 O ATOM 0 H TYR A 13 2.638 1.796 5.077 1.00 0.00 H new ATOM 0 HA TYR A 13 0.775 0.805 3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.663 -0.032 2.066 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.291 1.331 2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.788 0.485 5.630 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.134 -1.839 2.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.417 -1.011 6.754 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.768 -3.329 3.156 1.00 0.00 H new ATOM 0 HH TYR A 13 6.899 -3.790 5.025 1.00 0.00 H new ATOM 205 N ASP A 14 0.027 -1.471 3.923 1.00 0.00 N ATOM 206 CA ASP A 14 -0.403 -2.833 4.324 1.00 0.00 C ATOM 207 C ASP A 14 -0.226 -3.777 3.124 1.00 0.00 C ATOM 208 O ASP A 14 -0.906 -4.775 2.990 1.00 0.00 O ATOM 209 CB ASP A 14 -1.869 -2.774 4.810 1.00 0.00 C ATOM 210 CG ASP A 14 -2.838 -3.345 3.766 1.00 0.00 C ATOM 211 OD1 ASP A 14 -2.883 -2.811 2.672 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.513 -4.311 4.083 1.00 0.00 O ATOM 0 H ASP A 14 -0.630 -0.964 3.330 1.00 0.00 H new ATOM 0 HA ASP A 14 0.203 -3.215 5.146 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.966 -3.333 5.741 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.138 -1.741 5.029 1.00 0.00 H new ATOM 217 N CYS A 15 0.703 -3.472 2.256 1.00 0.00 N ATOM 218 CA CYS A 15 0.933 -4.351 1.075 1.00 0.00 C ATOM 219 C CYS A 15 1.933 -5.442 1.463 1.00 0.00 C ATOM 220 O CYS A 15 2.761 -5.258 2.333 1.00 0.00 O ATOM 221 CB CYS A 15 1.509 -3.530 -0.091 1.00 0.00 C ATOM 222 SG CYS A 15 0.610 -1.962 -0.275 1.00 0.00 S ATOM 0 H CYS A 15 1.310 -2.654 2.315 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.012 -4.795 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.566 -3.331 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.442 -4.104 -1.015 1.00 0.00 H new ATOM 227 N CYS A 16 1.861 -6.582 0.832 1.00 0.00 N ATOM 228 CA CYS A 16 2.805 -7.682 1.173 1.00 0.00 C ATOM 229 C CYS A 16 4.201 -7.333 0.657 1.00 0.00 C ATOM 230 O CYS A 16 5.148 -7.232 1.412 1.00 0.00 O ATOM 231 CB CYS A 16 2.333 -8.980 0.514 1.00 0.00 C ATOM 232 SG CYS A 16 0.571 -9.231 0.855 1.00 0.00 S ATOM 0 H CYS A 16 1.189 -6.799 0.095 1.00 0.00 H new ATOM 0 HA CYS A 16 2.837 -7.811 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.503 -8.936 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.911 -9.823 0.893 1.00 0.00 H new ATOM 237 N THR A 17 4.332 -7.146 -0.626 1.00 0.00 N ATOM 238 CA THR A 17 5.666 -6.799 -1.197 1.00 0.00 C ATOM 239 C THR A 17 5.479 -5.972 -2.468 1.00 0.00 C ATOM 240 O THR A 17 5.816 -6.398 -3.555 1.00 0.00 O ATOM 241 CB THR A 17 6.439 -8.082 -1.524 1.00 0.00 C ATOM 242 OG1 THR A 17 7.740 -7.739 -1.983 1.00 0.00 O ATOM 243 CG2 THR A 17 5.704 -8.876 -2.609 1.00 0.00 C ATOM 0 H THR A 17 3.574 -7.218 -1.305 1.00 0.00 H new ATOM 0 HA THR A 17 6.230 -6.218 -0.468 1.00 0.00 H new ATOM 0 HB THR A 17 6.514 -8.696 -0.627 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.239 -8.556 -2.192 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.261 -9.786 -2.834 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.707 -9.139 -2.255 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.620 -8.269 -3.510 1.00 0.00 H new ATOM 251 N GLY A 18 4.944 -4.792 -2.343 1.00 0.00 N ATOM 252 CA GLY A 18 4.738 -3.945 -3.547 1.00 0.00 C ATOM 253 C GLY A 18 5.120 -2.500 -3.230 1.00 0.00 C ATOM 254 O GLY A 18 6.280 -2.176 -3.068 1.00 0.00 O ATOM 0 H GLY A 18 4.641 -4.378 -1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.342 -4.318 -4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.697 -3.995 -3.865 1.00 0.00 H new ATOM 258 N SER A 19 4.155 -1.629 -3.148 1.00 0.00 N ATOM 259 CA SER A 19 4.462 -0.202 -2.852 1.00 0.00 C ATOM 260 C SER A 19 3.294 0.441 -2.109 1.00 0.00 C ATOM 261 O SER A 19 2.502 -0.222 -1.469 1.00 0.00 O ATOM 262 CB SER A 19 4.702 0.541 -4.166 1.00 0.00 C ATOM 263 OG SER A 19 5.269 -0.357 -5.113 1.00 0.00 O ATOM 0 H SER A 19 3.166 -1.843 -3.273 1.00 0.00 H new ATOM 0 HA SER A 19 5.353 -0.146 -2.227 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.764 0.945 -4.546 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.370 1.387 -4.003 1.00 0.00 H new ATOM 0 HG SER A 19 5.424 0.114 -5.958 1.00 0.00 H new ATOM 269 N CYS A 20 3.188 1.732 -2.197 1.00 0.00 N ATOM 270 CA CYS A 20 2.081 2.451 -1.513 1.00 0.00 C ATOM 271 C CYS A 20 2.110 3.904 -1.970 1.00 0.00 C ATOM 272 O CYS A 20 2.907 4.695 -1.507 1.00 0.00 O ATOM 273 CB CYS A 20 2.270 2.384 0.001 1.00 0.00 C ATOM 274 SG CYS A 20 0.683 2.684 0.823 1.00 0.00 S ATOM 0 H CYS A 20 3.829 2.329 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 20 1.125 1.992 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.660 1.407 0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.003 3.126 0.320 1.00 0.00 H new ATOM 279 N ARG A 21 1.269 4.262 -2.895 1.00 0.00 N ATOM 280 CA ARG A 21 1.282 5.658 -3.395 1.00 0.00 C ATOM 281 C ARG A 21 -0.129 6.050 -3.829 1.00 0.00 C ATOM 282 O ARG A 21 -0.849 5.265 -4.412 1.00 0.00 O ATOM 283 CB ARG A 21 2.248 5.733 -4.578 1.00 0.00 C ATOM 284 CG ARG A 21 2.290 7.160 -5.126 1.00 0.00 C ATOM 285 CD ARG A 21 3.604 7.824 -4.709 1.00 0.00 C ATOM 286 NE ARG A 21 3.502 8.280 -3.295 1.00 0.00 N ATOM 287 CZ ARG A 21 3.870 9.489 -2.971 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.996 9.972 -3.420 1.00 0.00 N ATOM 289 NH2 ARG A 21 3.111 10.215 -2.198 1.00 0.00 N ATOM 0 H ARG A 21 0.576 3.650 -3.325 1.00 0.00 H new ATOM 0 HA ARG A 21 1.608 6.346 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.245 5.425 -4.264 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.933 5.043 -5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.205 7.147 -6.213 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.444 7.732 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.430 7.121 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.819 8.671 -5.361 1.00 0.00 H new ATOM 0 HE ARG A 21 3.144 7.647 -2.580 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.589 9.404 -4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.283 10.917 -3.166 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.231 9.837 -1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.398 11.160 -1.944 1.00 0.00 H new ATOM 303 N SER A 22 -0.540 7.252 -3.529 1.00 0.00 N ATOM 304 CA SER A 22 -1.916 7.680 -3.906 1.00 0.00 C ATOM 305 C SER A 22 -2.913 7.032 -2.942 1.00 0.00 C ATOM 306 O SER A 22 -4.111 7.196 -3.069 1.00 0.00 O ATOM 307 CB SER A 22 -2.224 7.227 -5.335 1.00 0.00 C ATOM 308 OG SER A 22 -1.012 7.123 -6.068 1.00 0.00 O ATOM 0 H SER A 22 0.016 7.954 -3.041 1.00 0.00 H new ATOM 0 HA SER A 22 -1.993 8.766 -3.851 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.737 6.265 -5.321 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.894 7.939 -5.818 1.00 0.00 H new ATOM 0 HG SER A 22 -0.671 6.206 -6.007 1.00 0.00 H new ATOM 314 N GLY A 23 -2.426 6.289 -1.983 1.00 0.00 N ATOM 315 CA GLY A 23 -3.338 5.619 -1.017 1.00 0.00 C ATOM 316 C GLY A 23 -3.648 4.213 -1.523 1.00 0.00 C ATOM 317 O GLY A 23 -4.634 3.609 -1.150 1.00 0.00 O ATOM 0 H GLY A 23 -1.432 6.118 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.874 5.571 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.259 6.192 -0.908 1.00 0.00 H new ATOM 321 N LYS A 24 -2.813 3.687 -2.379 1.00 0.00 N ATOM 322 CA LYS A 24 -3.060 2.328 -2.916 1.00 0.00 C ATOM 323 C LYS A 24 -1.752 1.541 -2.909 1.00 0.00 C ATOM 324 O LYS A 24 -0.686 2.099 -2.763 1.00 0.00 O ATOM 325 CB LYS A 24 -3.577 2.446 -4.348 1.00 0.00 C ATOM 326 CG LYS A 24 -5.023 2.948 -4.335 1.00 0.00 C ATOM 327 CD LYS A 24 -5.260 3.868 -5.537 1.00 0.00 C ATOM 328 CE LYS A 24 -6.764 4.100 -5.714 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.999 5.012 -6.870 1.00 0.00 N ATOM 0 H LYS A 24 -1.971 4.145 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.798 1.812 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.949 3.132 -4.916 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.523 1.478 -4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.712 2.104 -4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.223 3.485 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.750 4.819 -5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.842 3.421 -6.439 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.271 3.150 -5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.184 4.532 -4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.021 5.167 -6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.528 5.923 -6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.612 4.583 -7.735 1.00 0.00 H new ATOM 343 N CYS A 25 -1.823 0.254 -3.073 1.00 0.00 N ATOM 344 CA CYS A 25 -0.580 -0.561 -3.086 1.00 0.00 C ATOM 345 C CYS A 25 0.124 -0.362 -4.430 1.00 0.00 C ATOM 346 O CYS A 25 -0.511 -0.106 -5.434 1.00 0.00 O ATOM 347 CB CYS A 25 -0.932 -2.036 -2.920 1.00 0.00 C ATOM 348 SG CYS A 25 -1.140 -2.453 -1.163 1.00 0.00 S ATOM 0 H CYS A 25 -2.689 -0.271 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 25 0.072 -0.251 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.850 -2.259 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.146 -2.654 -3.355 1.00 0.00 H new HETATM 353 N NH2 A 26 1.420 -0.474 -4.495 1.00 0.00 N TER 356 NH2 A 26