USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 182 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+ -138:sc= 0.482 (180deg=0.0399) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0219 (180deg=-0.282) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.59 F(o=-2.8!,f=-0.59) USER MOD Single : A 7 SER OG : rot 48:sc= 0.367 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= -0.521 (180deg=-0.679) USER MOD Single : A 11 THR OG1 : rot -54:sc= 0.796 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 99:sc= 0.00264 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00625 USER MOD Single : A 19 SER OG : rot -90:sc= -1.81 USER MOD Single : A 23 SER OG : rot -78:sc= 1.09 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.168 -1.293 8.009 1.00 0.00 N ATOM 2 CA CYS A 1 10.808 -0.753 7.728 1.00 0.00 C ATOM 3 C CYS A 1 10.914 0.628 7.056 1.00 0.00 C ATOM 4 O CYS A 1 12.001 1.146 6.882 1.00 0.00 O ATOM 5 CB CYS A 1 10.026 -0.644 9.048 1.00 0.00 C ATOM 6 SG CYS A 1 10.880 -0.077 10.544 1.00 0.00 S ATOM 0 H1 CYS A 1 12.195 -2.306 7.773 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.869 -0.785 7.433 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.390 -1.166 9.017 1.00 0.00 H new ATOM 0 HA CYS A 1 10.282 -1.426 7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 1 9.186 0.029 8.876 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.608 -1.627 9.263 1.00 0.00 H new ATOM 13 N LYS A 2 9.781 1.185 6.699 1.00 0.00 N ATOM 14 CA LYS A 2 9.757 2.528 6.031 1.00 0.00 C ATOM 15 C LYS A 2 9.538 3.647 7.061 1.00 0.00 C ATOM 16 O LYS A 2 9.551 3.405 8.251 1.00 0.00 O ATOM 17 CB LYS A 2 8.619 2.545 4.965 1.00 0.00 C ATOM 18 CG LYS A 2 8.515 1.187 4.223 1.00 0.00 C ATOM 19 CD LYS A 2 9.743 0.992 3.301 1.00 0.00 C ATOM 20 CE LYS A 2 9.896 -0.494 2.950 1.00 0.00 C ATOM 21 NZ LYS A 2 11.036 -0.676 2.009 1.00 0.00 N ATOM 0 H LYS A 2 8.863 0.764 6.843 1.00 0.00 H new ATOM 0 HA LYS A 2 10.718 2.703 5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.669 2.770 5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.806 3.341 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.459 0.372 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.599 1.154 3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.624 1.580 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.644 1.353 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.064 -1.076 3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.977 -0.867 2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.135 -1.684 1.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.858 -0.134 1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.912 -0.337 2.455 1.00 0.00 H new ATOM 35 N LEU A 3 9.348 4.843 6.566 1.00 0.00 N ATOM 36 CA LEU A 3 9.122 6.037 7.416 1.00 0.00 C ATOM 37 C LEU A 3 7.844 6.733 6.903 1.00 0.00 C ATOM 38 O LEU A 3 7.318 6.367 5.869 1.00 0.00 O ATOM 39 CB LEU A 3 10.405 6.892 7.267 1.00 0.00 C ATOM 40 CG LEU A 3 10.554 8.005 8.329 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.788 9.270 7.880 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.085 7.518 9.715 1.00 0.00 C ATOM 0 H LEU A 3 9.341 5.041 5.566 1.00 0.00 H new ATOM 0 HA LEU A 3 8.961 5.828 8.474 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.273 6.236 7.321 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.411 7.348 6.277 1.00 0.00 H new ATOM 0 HG LEU A 3 11.609 8.261 8.422 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.898 10.049 8.634 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.193 9.623 6.932 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.732 9.031 7.757 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.201 8.322 10.442 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.036 7.226 9.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.685 6.662 10.022 1.00 0.00 H new ATOM 54 N LYS A 4 7.373 7.716 7.629 1.00 0.00 N ATOM 55 CA LYS A 4 6.142 8.450 7.215 1.00 0.00 C ATOM 56 C LYS A 4 6.353 9.109 5.838 1.00 0.00 C ATOM 57 O LYS A 4 7.312 9.823 5.615 1.00 0.00 O ATOM 58 CB LYS A 4 5.837 9.507 8.295 1.00 0.00 C ATOM 59 CG LYS A 4 4.334 9.910 8.273 1.00 0.00 C ATOM 60 CD LYS A 4 4.030 10.882 7.106 1.00 0.00 C ATOM 61 CE LYS A 4 2.652 11.536 7.314 1.00 0.00 C ATOM 62 NZ LYS A 4 2.721 12.532 8.418 1.00 0.00 N ATOM 0 H LYS A 4 7.794 8.043 8.499 1.00 0.00 H new ATOM 0 HA LYS A 4 5.299 7.765 7.122 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.097 9.114 9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.456 10.389 8.131 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.717 9.017 8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.067 10.380 9.220 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.802 11.650 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.047 10.343 6.159 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.329 12.023 6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.910 10.773 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.914 13.185 8.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.688 12.039 9.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.608 13.069 8.346 1.00 0.00 H new ATOM 76 N GLY A 5 5.425 8.825 4.966 1.00 0.00 N ATOM 77 CA GLY A 5 5.434 9.357 3.572 1.00 0.00 C ATOM 78 C GLY A 5 6.205 8.484 2.566 1.00 0.00 C ATOM 79 O GLY A 5 6.440 8.927 1.458 1.00 0.00 O ATOM 0 H GLY A 5 4.629 8.221 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.405 9.463 3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.872 10.355 3.579 1.00 0.00 H new ATOM 83 N GLN A 6 6.577 7.287 2.954 1.00 0.00 N ATOM 84 CA GLN A 6 7.330 6.394 2.013 1.00 0.00 C ATOM 85 C GLN A 6 6.319 5.560 1.227 1.00 0.00 C ATOM 86 O GLN A 6 5.402 4.996 1.792 1.00 0.00 O ATOM 87 CB GLN A 6 8.274 5.455 2.806 1.00 0.00 C ATOM 88 CG GLN A 6 9.735 5.845 2.510 1.00 0.00 C ATOM 89 CD GLN A 6 10.685 4.907 3.265 1.00 0.00 C ATOM 90 OE1 GLN A 6 11.142 5.272 4.431 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 11.020 3.835 2.803 1.00 0.00 N flip ATOM 0 H GLN A 6 6.394 6.891 3.876 1.00 0.00 H new ATOM 0 HA GLN A 6 7.932 6.998 1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.073 5.534 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.097 4.417 2.524 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.927 5.787 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.914 6.878 2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.668 3.540 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.653 3.230 3.326 1.00 0.00 H new ATOM 100 N SER A 7 6.529 5.509 -0.062 1.00 0.00 N ATOM 101 CA SER A 7 5.629 4.743 -0.967 1.00 0.00 C ATOM 102 C SER A 7 5.381 3.288 -0.531 1.00 0.00 C ATOM 103 O SER A 7 6.299 2.493 -0.458 1.00 0.00 O ATOM 104 CB SER A 7 6.239 4.773 -2.372 1.00 0.00 C ATOM 105 OG SER A 7 7.576 4.316 -2.214 1.00 0.00 O ATOM 0 H SER A 7 7.303 5.977 -0.533 1.00 0.00 H new ATOM 0 HA SER A 7 4.650 5.221 -0.937 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.683 4.131 -3.055 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.215 5.780 -2.789 1.00 0.00 H new ATOM 0 HG SER A 7 7.581 3.500 -1.672 1.00 0.00 H new ATOM 111 N CYS A 8 4.132 3.000 -0.253 1.00 0.00 N ATOM 112 CA CYS A 8 3.730 1.624 0.182 1.00 0.00 C ATOM 113 C CYS A 8 2.237 1.377 -0.017 1.00 0.00 C ATOM 114 O CYS A 8 1.444 2.295 -0.110 1.00 0.00 O ATOM 115 CB CYS A 8 4.089 1.422 1.658 1.00 0.00 C ATOM 116 SG CYS A 8 3.575 2.609 2.922 1.00 0.00 S ATOM 0 H CYS A 8 3.364 3.669 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 8 4.273 0.910 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.689 0.452 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.175 1.349 1.714 1.00 0.00 H new ATOM 121 N ARG A 9 1.924 0.109 -0.067 1.00 0.00 N ATOM 122 CA ARG A 9 0.510 -0.343 -0.263 1.00 0.00 C ATOM 123 C ARG A 9 -0.359 -0.097 0.975 1.00 0.00 C ATOM 124 O ARG A 9 0.022 -0.420 2.083 1.00 0.00 O ATOM 125 CB ARG A 9 0.511 -1.855 -0.612 1.00 0.00 C ATOM 126 CG ARG A 9 -0.283 -2.088 -1.915 1.00 0.00 C ATOM 127 CD ARG A 9 -0.401 -3.601 -2.182 1.00 0.00 C ATOM 128 NE ARG A 9 -1.274 -3.812 -3.381 1.00 0.00 N ATOM 129 CZ ARG A 9 -2.582 -3.765 -3.304 1.00 0.00 C ATOM 130 NH1 ARG A 9 -3.176 -3.527 -2.164 1.00 0.00 N ATOM 131 NH2 ARG A 9 -3.266 -3.962 -4.397 1.00 0.00 N ATOM 0 H ARG A 9 2.601 -0.649 0.021 1.00 0.00 H new ATOM 0 HA ARG A 9 0.079 0.241 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.535 -2.210 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.067 -2.427 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.275 -1.644 -1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.217 -1.598 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.585 -4.032 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.824 -4.106 -1.313 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.838 -3.998 -4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.621 -3.375 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.194 -3.493 -2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.782 -4.146 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.285 -3.932 -4.373 1.00 0.00 H new ATOM 145 N LYS A 10 -1.510 0.472 0.721 1.00 0.00 N ATOM 146 CA LYS A 10 -2.503 0.796 1.791 1.00 0.00 C ATOM 147 C LYS A 10 -2.777 -0.350 2.783 1.00 0.00 C ATOM 148 O LYS A 10 -3.046 -0.102 3.942 1.00 0.00 O ATOM 149 CB LYS A 10 -3.828 1.220 1.110 1.00 0.00 C ATOM 150 CG LYS A 10 -4.291 0.164 0.066 1.00 0.00 C ATOM 151 CD LYS A 10 -5.826 0.239 -0.107 1.00 0.00 C ATOM 152 CE LYS A 10 -6.522 -0.608 0.978 1.00 0.00 C ATOM 153 NZ LYS A 10 -6.515 -2.044 0.580 1.00 0.00 N ATOM 0 H LYS A 10 -1.812 0.734 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.071 1.599 2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.602 1.351 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.695 2.185 0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.799 0.343 -0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.001 -0.835 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.158 1.275 -0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.107 -0.121 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.011 -0.483 1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.547 -0.265 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.813 -2.629 1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.172 -2.188 -0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.555 -2.319 0.288 1.00 0.00 H new ATOM 167 N THR A 11 -2.697 -1.561 2.292 1.00 0.00 N ATOM 168 CA THR A 11 -2.941 -2.772 3.137 1.00 0.00 C ATOM 169 C THR A 11 -1.619 -3.529 3.389 1.00 0.00 C ATOM 170 O THR A 11 -1.577 -4.745 3.402 1.00 0.00 O ATOM 171 CB THR A 11 -3.997 -3.634 2.381 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.260 -4.755 3.215 1.00 0.00 O ATOM 173 CG2 THR A 11 -3.454 -4.214 1.053 1.00 0.00 C ATOM 0 H THR A 11 -2.468 -1.766 1.319 1.00 0.00 H new ATOM 0 HA THR A 11 -3.322 -2.511 4.124 1.00 0.00 H new ATOM 0 HB THR A 11 -4.862 -3.008 2.162 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.417 -5.204 3.435 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.232 -4.805 0.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.156 -3.398 0.394 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.591 -4.848 1.259 1.00 0.00 H new ATOM 181 N SER A 12 -0.571 -2.768 3.586 1.00 0.00 N ATOM 182 CA SER A 12 0.781 -3.358 3.843 1.00 0.00 C ATOM 183 C SER A 12 1.364 -2.805 5.145 1.00 0.00 C ATOM 184 O SER A 12 1.921 -3.550 5.928 1.00 0.00 O ATOM 185 CB SER A 12 1.710 -3.015 2.660 1.00 0.00 C ATOM 186 OG SER A 12 2.929 -3.681 2.960 1.00 0.00 O ATOM 0 H SER A 12 -0.595 -1.748 3.580 1.00 0.00 H new ATOM 0 HA SER A 12 0.692 -4.440 3.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.292 -3.360 1.714 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.857 -1.939 2.570 1.00 0.00 H new ATOM 0 HG SER A 12 3.579 -3.511 2.246 1.00 0.00 H new ATOM 192 N TYR A 13 1.213 -1.515 5.332 1.00 0.00 N ATOM 193 CA TYR A 13 1.733 -0.823 6.560 1.00 0.00 C ATOM 194 C TYR A 13 3.205 -1.196 6.802 1.00 0.00 C ATOM 195 O TYR A 13 3.656 -1.350 7.922 1.00 0.00 O ATOM 196 CB TYR A 13 0.851 -1.239 7.758 1.00 0.00 C ATOM 197 CG TYR A 13 -0.602 -0.848 7.453 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.007 0.468 7.558 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.522 -1.804 7.069 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.308 0.823 7.283 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.824 -1.449 6.794 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.226 -0.133 6.899 1.00 0.00 C ATOM 203 OH TYR A 13 -4.531 0.219 6.620 1.00 0.00 O ATOM 0 H TYR A 13 0.741 -0.898 4.671 1.00 0.00 H new ATOM 0 HA TYR A 13 1.688 0.258 6.431 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.926 -2.313 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.192 -0.747 8.669 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.297 1.225 7.858 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.218 -2.837 6.984 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.612 1.856 7.368 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.535 -2.205 6.494 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.645 0.309 5.651 1.00 0.00 H new ATOM 213 N ASP A 14 3.900 -1.323 5.698 1.00 0.00 N ATOM 214 CA ASP A 14 5.352 -1.683 5.702 1.00 0.00 C ATOM 215 C ASP A 14 6.203 -0.662 6.476 1.00 0.00 C ATOM 216 O ASP A 14 7.354 -0.911 6.780 1.00 0.00 O ATOM 217 CB ASP A 14 5.823 -1.772 4.232 1.00 0.00 C ATOM 218 CG ASP A 14 6.906 -2.858 4.115 1.00 0.00 C ATOM 219 OD1 ASP A 14 8.036 -2.537 4.450 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.542 -3.946 3.701 1.00 0.00 O ATOM 0 H ASP A 14 3.508 -1.188 4.766 1.00 0.00 H new ATOM 0 HA ASP A 14 5.479 -2.639 6.210 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.981 -2.009 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.218 -0.810 3.905 1.00 0.00 H new ATOM 225 N CYS A 15 5.594 0.458 6.770 1.00 0.00 N ATOM 226 CA CYS A 15 6.291 1.542 7.518 1.00 0.00 C ATOM 227 C CYS A 15 6.505 1.100 8.961 1.00 0.00 C ATOM 228 O CYS A 15 5.745 0.325 9.509 1.00 0.00 O ATOM 229 CB CYS A 15 5.421 2.805 7.440 1.00 0.00 C ATOM 230 SG CYS A 15 4.425 2.900 5.938 1.00 0.00 S ATOM 0 H CYS A 15 4.628 0.668 6.518 1.00 0.00 H new ATOM 0 HA CYS A 15 7.269 1.755 7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.761 2.836 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.064 3.684 7.497 1.00 0.00 H new ATOM 235 N CYS A 16 7.559 1.636 9.509 1.00 0.00 N ATOM 236 CA CYS A 16 7.976 1.353 10.910 1.00 0.00 C ATOM 237 C CYS A 16 6.804 1.544 11.860 1.00 0.00 C ATOM 238 O CYS A 16 6.401 0.658 12.588 1.00 0.00 O ATOM 239 CB CYS A 16 9.099 2.295 11.222 1.00 0.00 C ATOM 240 SG CYS A 16 10.715 1.935 10.487 1.00 0.00 S ATOM 0 H CYS A 16 8.174 2.287 9.020 1.00 0.00 H new ATOM 0 HA CYS A 16 8.305 0.321 11.028 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.799 3.294 10.905 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.221 2.328 12.305 1.00 0.00 H new ATOM 245 N SER A 17 6.316 2.745 11.778 1.00 0.00 N ATOM 246 CA SER A 17 5.154 3.177 12.611 1.00 0.00 C ATOM 247 C SER A 17 3.830 2.572 12.104 1.00 0.00 C ATOM 248 O SER A 17 2.863 2.530 12.840 1.00 0.00 O ATOM 249 CB SER A 17 5.072 4.714 12.575 1.00 0.00 C ATOM 250 OG SER A 17 4.961 5.041 11.196 1.00 0.00 O ATOM 0 H SER A 17 6.679 3.466 11.155 1.00 0.00 H new ATOM 0 HA SER A 17 5.304 2.822 13.631 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.212 5.077 13.138 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.958 5.168 13.019 1.00 0.00 H new ATOM 0 HG SER A 17 4.902 6.014 11.094 1.00 0.00 H new ATOM 256 N GLY A 18 3.828 2.121 10.870 1.00 0.00 N ATOM 257 CA GLY A 18 2.593 1.517 10.270 1.00 0.00 C ATOM 258 C GLY A 18 1.697 2.700 9.888 1.00 0.00 C ATOM 259 O GLY A 18 1.282 3.440 10.760 1.00 0.00 O ATOM 0 H GLY A 18 4.636 2.146 10.248 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.837 0.913 9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.093 0.861 10.982 1.00 0.00 H new ATOM 263 N SER A 19 1.413 2.859 8.618 1.00 0.00 N ATOM 264 CA SER A 19 0.548 4.012 8.198 1.00 0.00 C ATOM 265 C SER A 19 -0.087 3.867 6.817 1.00 0.00 C ATOM 266 O SER A 19 -1.225 4.240 6.615 1.00 0.00 O ATOM 267 CB SER A 19 1.414 5.252 8.223 1.00 0.00 C ATOM 268 OG SER A 19 2.458 4.969 7.307 1.00 0.00 O ATOM 0 H SER A 19 1.735 2.253 7.863 1.00 0.00 H new ATOM 0 HA SER A 19 -0.290 4.061 8.893 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.851 6.136 7.924 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.803 5.445 9.223 1.00 0.00 H new ATOM 0 HG SER A 19 3.202 4.541 7.781 1.00 0.00 H new ATOM 274 N CYS A 20 0.718 3.339 5.935 1.00 0.00 N ATOM 275 CA CYS A 20 0.334 3.088 4.496 1.00 0.00 C ATOM 276 C CYS A 20 -1.173 3.120 4.191 1.00 0.00 C ATOM 277 O CYS A 20 -1.957 2.379 4.752 1.00 0.00 O ATOM 278 CB CYS A 20 0.893 1.729 4.052 1.00 0.00 C ATOM 279 SG CYS A 20 2.660 1.486 4.333 1.00 0.00 S ATOM 0 H CYS A 20 1.673 3.055 6.156 1.00 0.00 H new ATOM 0 HA CYS A 20 0.765 3.921 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.348 0.943 4.575 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.691 1.603 2.988 1.00 0.00 H new ATOM 284 N GLY A 21 -1.497 4.005 3.286 1.00 0.00 N ATOM 285 CA GLY A 21 -2.902 4.230 2.825 1.00 0.00 C ATOM 286 C GLY A 21 -3.087 5.731 2.550 1.00 0.00 C ATOM 287 O GLY A 21 -4.189 6.243 2.551 1.00 0.00 O ATOM 0 H GLY A 21 -0.814 4.608 2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.103 3.652 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.609 3.893 3.583 1.00 0.00 H new ATOM 291 N ARG A 22 -1.969 6.374 2.323 1.00 0.00 N ATOM 292 CA ARG A 22 -1.901 7.838 2.033 1.00 0.00 C ATOM 293 C ARG A 22 -1.872 8.009 0.504 1.00 0.00 C ATOM 294 O ARG A 22 -1.230 8.902 -0.013 1.00 0.00 O ATOM 295 CB ARG A 22 -0.620 8.376 2.708 1.00 0.00 C ATOM 296 CG ARG A 22 -0.764 9.861 3.096 1.00 0.00 C ATOM 297 CD ARG A 22 0.327 10.211 4.135 1.00 0.00 C ATOM 298 NE ARG A 22 0.569 11.688 4.112 1.00 0.00 N ATOM 299 CZ ARG A 22 -0.192 12.527 4.771 1.00 0.00 C ATOM 300 NH1 ARG A 22 -1.203 12.099 5.480 1.00 0.00 N ATOM 301 NH2 ARG A 22 0.094 13.798 4.696 1.00 0.00 N ATOM 0 H ARG A 22 -1.057 5.918 2.328 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.756 8.393 2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.402 7.786 3.598 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.226 8.256 2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.662 10.493 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.754 10.049 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.013 9.897 5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.249 9.675 3.908 1.00 0.00 H new ATOM 0 HE ARG A 22 1.350 12.053 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.408 11.101 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.787 12.763 5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.888 14.110 4.137 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.477 14.480 5.196 1.00 0.00 H new ATOM 315 N SER A 23 -2.585 7.113 -0.137 1.00 0.00 N ATOM 316 CA SER A 23 -2.742 7.030 -1.630 1.00 0.00 C ATOM 317 C SER A 23 -1.483 6.404 -2.266 1.00 0.00 C ATOM 318 O SER A 23 -1.021 6.801 -3.320 1.00 0.00 O ATOM 319 CB SER A 23 -3.036 8.482 -2.203 1.00 0.00 C ATOM 320 OG SER A 23 -1.798 9.117 -2.494 1.00 0.00 O ATOM 0 H SER A 23 -3.102 6.383 0.353 1.00 0.00 H new ATOM 0 HA SER A 23 -3.584 6.385 -1.882 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.648 8.416 -3.103 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.599 9.068 -1.477 1.00 0.00 H new ATOM 0 HG SER A 23 -1.397 9.448 -1.663 1.00 0.00 H new ATOM 326 N GLY A 24 -0.975 5.415 -1.573 1.00 0.00 N ATOM 327 CA GLY A 24 0.247 4.679 -2.024 1.00 0.00 C ATOM 328 C GLY A 24 1.492 5.226 -1.319 1.00 0.00 C ATOM 329 O GLY A 24 2.575 5.194 -1.868 1.00 0.00 O ATOM 0 H GLY A 24 -1.366 5.079 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.138 3.616 -1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.360 4.777 -3.104 1.00 0.00 H new ATOM 333 N LYS A 25 1.281 5.710 -0.121 1.00 0.00 N ATOM 334 CA LYS A 25 2.371 6.290 0.725 1.00 0.00 C ATOM 335 C LYS A 25 2.082 5.992 2.202 1.00 0.00 C ATOM 336 O LYS A 25 0.946 5.763 2.567 1.00 0.00 O ATOM 337 CB LYS A 25 2.423 7.825 0.420 1.00 0.00 C ATOM 338 CG LYS A 25 2.871 8.661 1.602 1.00 0.00 C ATOM 339 CD LYS A 25 2.733 10.171 1.274 1.00 0.00 C ATOM 340 CE LYS A 25 3.966 10.671 0.488 1.00 0.00 C ATOM 341 NZ LYS A 25 3.565 11.759 -0.447 1.00 0.00 N ATOM 0 H LYS A 25 0.362 5.727 0.322 1.00 0.00 H new ATOM 0 HA LYS A 25 3.344 5.851 0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.101 7.999 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.435 8.158 0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.271 8.416 2.478 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.907 8.428 1.849 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.829 10.341 0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.627 10.741 2.197 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.725 11.036 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.412 9.847 -0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.399 12.090 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.856 11.398 -1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.160 12.550 0.094 1.00 0.00 H new ATOM 355 N CYS A 26 3.121 6.008 3.004 1.00 0.00 N ATOM 356 CA CYS A 26 2.959 5.732 4.463 1.00 0.00 C ATOM 357 C CYS A 26 2.063 6.785 5.135 1.00 0.00 C ATOM 358 O CYS A 26 2.467 7.898 5.409 1.00 0.00 O ATOM 359 CB CYS A 26 4.363 5.708 5.104 1.00 0.00 C ATOM 360 SG CYS A 26 5.350 4.239 4.749 1.00 0.00 S ATOM 0 H CYS A 26 4.077 6.202 2.707 1.00 0.00 H new ATOM 0 HA CYS A 26 2.468 4.769 4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.914 6.586 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.252 5.798 6.185 1.00 0.00 H new HETATM 365 N NH2 A 27 0.828 6.454 5.412 1.00 0.00 N TER 368 NH2 A 27