USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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+ -117:sc= 0.176 (180deg=0.00239) USER MOD Single : A 2 LYS NZ :NH3+ 134:sc= 2.4 (180deg=1.06) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 2.5 (180deg=2.37) USER MOD Single : A 11 THR OG1 : rot 48:sc= 0.398 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 SER OG : rot 180:sc= 0.398 USER MOD Single : A 19 SER OG : rot 57:sc= 0.148 USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 1.12 (180deg=-0.184) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.596 -0.171 8.732 1.00 0.00 N ATOM 2 CA CYS A 1 6.396 -0.066 9.578 1.00 0.00 C ATOM 3 C CYS A 1 6.782 0.579 10.890 1.00 0.00 C ATOM 4 O CYS A 1 7.973 0.679 11.183 1.00 0.00 O ATOM 5 CB CYS A 1 5.761 -1.414 9.889 1.00 0.00 C ATOM 6 SG CYS A 1 6.893 -2.507 10.817 1.00 0.00 S ATOM 0 H1 CYS A 1 7.467 0.402 7.874 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.423 0.175 9.259 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.747 -1.165 8.465 1.00 0.00 H new ATOM 0 HA CYS A 1 5.667 0.525 9.023 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.850 -1.261 10.468 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.469 -1.901 8.958 1.00 0.00 H new ATOM 13 N LYS A 2 5.786 1.025 11.652 1.00 0.00 N ATOM 14 CA LYS A 2 6.084 1.833 12.834 1.00 0.00 C ATOM 15 C LYS A 2 6.210 0.864 14.003 1.00 0.00 C ATOM 16 O LYS A 2 6.000 -0.342 13.864 1.00 0.00 O ATOM 17 CB LYS A 2 4.928 2.811 13.138 1.00 0.00 C ATOM 18 CG LYS A 2 5.322 4.154 13.755 1.00 0.00 C ATOM 19 CD LYS A 2 6.317 4.842 12.810 1.00 0.00 C ATOM 20 CE LYS A 2 6.168 6.362 12.873 1.00 0.00 C ATOM 21 NZ LYS A 2 5.078 6.832 12.000 1.00 0.00 N ATOM 0 H LYS A 2 4.796 0.849 11.482 1.00 0.00 H new ATOM 0 HA LYS A 2 6.992 2.413 12.671 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.391 3.005 12.210 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.229 2.316 13.813 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.441 4.779 13.900 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.771 4.004 14.737 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.335 4.561 13.080 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.152 4.498 11.789 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.971 6.667 13.901 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.104 6.834 12.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.491 7.518 12.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.481 7.287 11.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.492 6.023 11.711 1.00 0.00 H new ATOM 35 N GLY A 3 6.424 1.439 15.180 1.00 0.00 N ATOM 36 CA GLY A 3 5.935 0.813 16.416 1.00 0.00 C ATOM 37 C GLY A 3 5.181 1.820 17.296 1.00 0.00 C ATOM 38 O GLY A 3 4.957 2.955 16.872 1.00 0.00 O ATOM 0 H GLY A 3 6.922 2.320 15.311 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.277 -0.019 16.168 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.776 0.399 16.973 1.00 0.00 H new ATOM 42 N LYS A 4 4.696 1.388 18.468 1.00 0.00 N ATOM 43 CA LYS A 4 3.501 1.954 19.052 1.00 0.00 C ATOM 44 C LYS A 4 3.628 3.345 19.675 1.00 0.00 C ATOM 45 O LYS A 4 4.697 3.789 20.082 1.00 0.00 O ATOM 46 CB LYS A 4 2.877 0.927 20.021 1.00 0.00 C ATOM 47 CG LYS A 4 2.612 -0.441 19.355 1.00 0.00 C ATOM 48 CD LYS A 4 1.162 -0.914 19.545 1.00 0.00 C ATOM 49 CE LYS A 4 0.843 -1.249 21.010 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.590 -1.547 21.197 1.00 0.00 N ATOM 0 H LYS A 4 5.124 0.646 19.022 1.00 0.00 H new ATOM 0 HA LYS A 4 2.831 2.149 18.215 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.542 0.788 20.873 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.939 1.324 20.410 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.832 -0.372 18.290 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.291 -1.184 19.774 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.481 -0.138 19.196 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.986 -1.794 18.927 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.438 -2.106 21.326 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.127 -0.411 21.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.771 -1.769 22.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.156 -0.720 20.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.855 -2.362 20.608 1.00 0.00 H new ATOM 64 N GLY A 5 2.479 4.028 19.679 1.00 0.00 N ATOM 65 CA GLY A 5 2.203 5.401 20.076 1.00 0.00 C ATOM 66 C GLY A 5 3.168 6.454 19.537 1.00 0.00 C ATOM 67 O GLY A 5 3.158 7.583 20.035 1.00 0.00 O ATOM 0 H GLY A 5 1.622 3.571 19.366 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.195 5.658 19.750 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.209 5.453 21.165 1.00 0.00 H new ATOM 71 N ALA A 6 3.942 6.128 18.498 1.00 0.00 N ATOM 72 CA ALA A 6 4.685 7.093 17.711 1.00 0.00 C ATOM 73 C ALA A 6 3.711 7.954 16.890 1.00 0.00 C ATOM 74 O ALA A 6 2.573 7.532 16.672 1.00 0.00 O ATOM 75 CB ALA A 6 5.589 6.269 16.800 1.00 0.00 C ATOM 0 H ALA A 6 4.066 5.166 18.181 1.00 0.00 H new ATOM 0 HA ALA A 6 5.268 7.774 18.331 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.182 6.937 16.175 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.254 5.655 17.407 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.978 5.626 16.167 1.00 0.00 H new ATOM 81 N PRO A 7 4.119 9.144 16.413 1.00 0.00 N ATOM 82 CA PRO A 7 3.303 9.928 15.498 1.00 0.00 C ATOM 83 C PRO A 7 3.092 9.130 14.205 1.00 0.00 C ATOM 84 O PRO A 7 4.057 8.668 13.596 1.00 0.00 O ATOM 85 CB PRO A 7 4.068 11.240 15.277 1.00 0.00 C ATOM 86 CG PRO A 7 5.529 10.877 15.587 1.00 0.00 C ATOM 87 CD PRO A 7 5.399 9.790 16.659 1.00 0.00 C ATOM 0 HA PRO A 7 2.308 10.148 15.885 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.955 11.600 14.255 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.705 12.029 15.935 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.049 10.510 14.702 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.089 11.738 15.952 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.218 9.074 16.592 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.434 10.221 17.660 1.00 0.00 H new ATOM 95 N CYS A 8 1.831 8.925 13.812 1.00 0.00 N ATOM 96 CA CYS A 8 1.418 8.016 12.757 1.00 0.00 C ATOM 97 C CYS A 8 0.830 8.749 11.579 1.00 0.00 C ATOM 98 O CYS A 8 0.467 9.921 11.626 1.00 0.00 O ATOM 99 CB CYS A 8 0.364 7.029 13.271 1.00 0.00 C ATOM 100 SG CYS A 8 -1.322 7.701 13.295 1.00 0.00 S ATOM 0 H CYS A 8 1.044 9.411 14.242 1.00 0.00 H new ATOM 0 HA CYS A 8 2.316 7.486 12.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.380 6.137 12.645 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.634 6.716 14.279 1.00 0.00 H new ATOM 105 N ARG A 9 0.746 7.977 10.510 1.00 0.00 N ATOM 106 CA ARG A 9 0.419 8.376 9.183 1.00 0.00 C ATOM 107 C ARG A 9 -0.897 7.622 8.968 1.00 0.00 C ATOM 108 O ARG A 9 -0.952 6.638 8.237 1.00 0.00 O ATOM 109 CB ARG A 9 1.638 7.924 8.369 1.00 0.00 C ATOM 110 CG ARG A 9 2.946 8.314 9.101 1.00 0.00 C ATOM 111 CD ARG A 9 4.177 8.029 8.232 1.00 0.00 C ATOM 112 NE ARG A 9 4.462 6.585 8.275 1.00 0.00 N ATOM 113 CZ ARG A 9 5.584 5.919 7.968 1.00 0.00 C ATOM 114 NH1 ARG A 9 6.691 6.545 7.569 1.00 0.00 N ATOM 115 NH2 ARG A 9 5.560 4.594 8.104 1.00 0.00 N ATOM 0 H ARG A 9 0.922 6.974 10.570 1.00 0.00 H new ATOM 0 HA ARG A 9 0.257 9.423 8.927 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.604 6.845 8.220 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.615 8.384 7.381 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.918 9.372 9.360 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.022 7.759 10.036 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.997 8.348 7.205 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.035 8.594 8.595 1.00 0.00 H new ATOM 0 HE ARG A 9 3.686 6.001 8.587 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.701 7.562 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.528 6.007 7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.712 4.130 8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.390 4.043 7.883 1.00 0.00 H new ATOM 129 N LYS A 10 -1.910 8.033 9.746 1.00 0.00 N ATOM 130 CA LYS A 10 -3.021 7.176 10.228 1.00 0.00 C ATOM 131 C LYS A 10 -3.540 6.193 9.186 1.00 0.00 C ATOM 132 O LYS A 10 -3.479 4.973 9.337 1.00 0.00 O ATOM 133 CB LYS A 10 -4.107 8.097 10.822 1.00 0.00 C ATOM 134 CG LYS A 10 -4.985 7.430 11.888 1.00 0.00 C ATOM 135 CD LYS A 10 -6.134 8.377 12.261 1.00 0.00 C ATOM 136 CE LYS A 10 -6.934 7.908 13.492 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.536 6.571 13.312 1.00 0.00 N ATOM 0 H LYS A 10 -1.987 8.997 10.070 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.651 6.513 11.010 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.626 8.972 11.259 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.745 8.455 10.014 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.382 6.488 11.511 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.390 7.195 12.771 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.729 9.370 12.456 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.810 8.470 11.411 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.276 7.891 14.361 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.722 8.630 13.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.989 6.272 14.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.248 6.610 12.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.795 5.888 13.055 1.00 0.00 H new ATOM 151 N THR A 11 -4.055 6.771 8.126 1.00 0.00 N ATOM 152 CA THR A 11 -4.669 6.084 7.006 1.00 0.00 C ATOM 153 C THR A 11 -3.717 5.116 6.290 1.00 0.00 C ATOM 154 O THR A 11 -4.180 4.083 5.815 1.00 0.00 O ATOM 155 CB THR A 11 -5.247 7.144 6.058 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.347 8.229 5.942 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.556 7.698 6.628 1.00 0.00 C ATOM 0 H THR A 11 -4.059 7.785 8.013 1.00 0.00 H new ATOM 0 HA THR A 11 -5.469 5.444 7.380 1.00 0.00 H new ATOM 0 HB THR A 11 -5.416 6.676 5.088 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.443 7.888 5.779 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.959 8.449 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.276 6.887 6.741 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.366 8.152 7.600 1.00 0.00 H new ATOM 165 N MET A 12 -2.404 5.384 6.218 1.00 0.00 N ATOM 166 CA MET A 12 -1.478 4.569 5.422 1.00 0.00 C ATOM 167 C MET A 12 -1.067 3.270 6.147 1.00 0.00 C ATOM 168 O MET A 12 0.034 2.778 5.914 1.00 0.00 O ATOM 169 CB MET A 12 -0.201 5.369 4.980 1.00 0.00 C ATOM 170 CG MET A 12 -0.410 6.770 4.332 1.00 0.00 C ATOM 171 SD MET A 12 -0.972 8.112 5.414 1.00 0.00 S ATOM 172 CE MET A 12 -1.054 9.470 4.228 1.00 0.00 C ATOM 0 H MET A 12 -1.960 6.163 6.704 1.00 0.00 H new ATOM 0 HA MET A 12 -2.030 4.295 4.523 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.434 5.497 5.857 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.353 4.752 4.272 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.533 7.075 3.878 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.133 6.663 3.524 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.386 10.376 4.735 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.067 9.636 3.796 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.759 9.219 3.435 1.00 0.00 H new ATOM 182 N TYR A 13 -1.937 2.693 6.991 1.00 0.00 N ATOM 183 CA TYR A 13 -1.680 1.435 7.709 1.00 0.00 C ATOM 184 C TYR A 13 -0.288 1.494 8.372 1.00 0.00 C ATOM 185 O TYR A 13 0.591 0.677 8.107 1.00 0.00 O ATOM 186 CB TYR A 13 -1.929 0.220 6.813 1.00 0.00 C ATOM 187 CG TYR A 13 -3.313 -0.401 6.962 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.403 0.410 6.638 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.544 -1.667 7.545 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.720 -0.020 6.860 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.864 -2.114 7.748 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.951 -1.294 7.399 1.00 0.00 C ATOM 193 OH TYR A 13 -7.228 -1.714 7.620 1.00 0.00 O ATOM 0 H TYR A 13 -2.852 3.094 7.197 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.394 1.309 8.523 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.787 0.516 5.773 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.178 -0.539 7.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.229 1.386 6.209 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.711 -2.290 7.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.551 0.626 6.617 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.042 -3.091 8.173 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.214 -2.619 7.995 1.00 0.00 H new ATOM 203 N ASP A 14 -0.073 2.497 9.232 1.00 0.00 N ATOM 204 CA ASP A 14 1.295 2.834 9.664 1.00 0.00 C ATOM 205 C ASP A 14 1.966 1.732 10.490 1.00 0.00 C ATOM 206 O ASP A 14 3.187 1.551 10.465 1.00 0.00 O ATOM 207 CB ASP A 14 1.281 4.171 10.396 1.00 0.00 C ATOM 208 CG ASP A 14 2.686 4.705 10.637 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.508 4.615 9.703 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.923 5.296 11.711 1.00 0.00 O ATOM 0 H ASP A 14 -0.807 3.079 9.636 1.00 0.00 H new ATOM 0 HA ASP A 14 1.911 2.921 8.769 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.712 4.897 9.814 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.768 4.056 11.351 1.00 0.00 H new ATOM 215 N CYS A 15 1.161 1.020 11.277 1.00 0.00 N ATOM 216 CA CYS A 15 1.673 0.236 12.391 1.00 0.00 C ATOM 217 C CYS A 15 1.953 -1.181 11.959 1.00 0.00 C ATOM 218 O CYS A 15 1.293 -1.712 11.070 1.00 0.00 O ATOM 219 CB CYS A 15 0.713 0.185 13.585 1.00 0.00 C ATOM 220 SG CYS A 15 -0.084 1.760 13.977 1.00 0.00 S ATOM 0 H CYS A 15 0.149 0.972 11.160 1.00 0.00 H new ATOM 0 HA CYS A 15 2.588 0.738 12.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.059 -0.557 13.382 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.262 -0.157 14.462 1.00 0.00 H new ATOM 225 N CYS A 16 2.927 -1.796 12.622 1.00 0.00 N ATOM 226 CA CYS A 16 3.447 -3.033 12.047 1.00 0.00 C ATOM 227 C CYS A 16 2.411 -4.134 12.363 1.00 0.00 C ATOM 228 O CYS A 16 2.244 -5.085 11.605 1.00 0.00 O ATOM 229 CB CYS A 16 4.767 -3.416 12.718 1.00 0.00 C ATOM 230 SG CYS A 16 5.861 -4.199 11.522 1.00 0.00 S ATOM 0 H CYS A 16 3.349 -1.487 13.498 1.00 0.00 H new ATOM 0 HA CYS A 16 3.616 -2.913 10.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.244 -2.528 13.133 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.578 -4.095 13.550 1.00 0.00 H new ATOM 235 N SER A 17 1.748 -4.000 13.521 1.00 0.00 N ATOM 236 CA SER A 17 0.737 -4.864 14.092 1.00 0.00 C ATOM 237 C SER A 17 -0.570 -4.095 14.233 1.00 0.00 C ATOM 238 O SER A 17 -1.312 -3.881 13.278 1.00 0.00 O ATOM 239 CB SER A 17 1.292 -5.456 15.396 1.00 0.00 C ATOM 240 OG SER A 17 1.727 -4.418 16.260 1.00 0.00 O ATOM 0 H SER A 17 1.934 -3.203 14.130 1.00 0.00 H new ATOM 0 HA SER A 17 0.499 -5.709 13.446 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.524 -6.052 15.889 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.122 -6.127 15.175 1.00 0.00 H new ATOM 0 HG SER A 17 2.077 -4.807 17.088 1.00 0.00 H new ATOM 246 N GLY A 18 -0.830 -3.697 15.463 1.00 0.00 N ATOM 247 CA GLY A 18 -2.029 -2.996 15.877 1.00 0.00 C ATOM 248 C GLY A 18 -1.942 -1.549 15.392 1.00 0.00 C ATOM 249 O GLY A 18 -0.925 -0.896 15.594 1.00 0.00 O ATOM 0 H GLY A 18 -0.183 -3.861 16.234 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.913 -3.481 15.462 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.129 -3.026 16.962 1.00 0.00 H new ATOM 253 N SER A 19 -2.986 -1.058 14.736 1.00 0.00 N ATOM 254 CA SER A 19 -2.995 0.013 13.742 1.00 0.00 C ATOM 255 C SER A 19 -3.361 1.354 14.400 1.00 0.00 C ATOM 256 O SER A 19 -3.873 1.369 15.521 1.00 0.00 O ATOM 257 CB SER A 19 -4.032 -0.438 12.689 1.00 0.00 C ATOM 258 OG SER A 19 -5.049 -1.212 13.310 1.00 0.00 O ATOM 0 H SER A 19 -3.924 -1.426 14.897 1.00 0.00 H new ATOM 0 HA SER A 19 -2.021 0.178 13.282 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.472 0.433 12.203 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.542 -1.023 11.911 1.00 0.00 H new ATOM 0 HG SER A 19 -5.465 -0.690 14.028 1.00 0.00 H new ATOM 264 N CYS A 20 -3.080 2.489 13.734 1.00 0.00 N ATOM 265 CA CYS A 20 -3.419 3.826 14.226 1.00 0.00 C ATOM 266 C CYS A 20 -4.927 4.062 14.184 1.00 0.00 C ATOM 267 O CYS A 20 -5.450 4.882 13.426 1.00 0.00 O ATOM 268 CB CYS A 20 -2.662 4.912 13.451 1.00 0.00 C ATOM 269 SG CYS A 20 -2.414 6.382 14.471 1.00 0.00 S ATOM 0 H CYS A 20 -2.606 2.498 12.831 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.104 3.887 15.268 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.697 4.525 13.124 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.219 5.178 12.553 1.00 0.00 H new ATOM 274 N GLY A 21 -5.652 3.312 14.997 1.00 0.00 N ATOM 275 CA GLY A 21 -7.102 3.287 14.965 1.00 0.00 C ATOM 276 C GLY A 21 -7.659 4.401 15.838 1.00 0.00 C ATOM 277 O GLY A 21 -8.516 5.169 15.398 1.00 0.00 O ATOM 0 H GLY A 21 -5.246 2.699 15.703 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.454 3.406 13.940 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.465 2.321 15.317 1.00 0.00 H new ATOM 281 N ARG A 22 -7.128 4.508 17.049 1.00 0.00 N ATOM 282 CA ARG A 22 -7.779 5.123 18.189 1.00 0.00 C ATOM 283 C ARG A 22 -7.232 6.533 18.438 1.00 0.00 C ATOM 284 O ARG A 22 -7.980 7.500 18.335 1.00 0.00 O ATOM 285 CB ARG A 22 -7.650 4.187 19.413 1.00 0.00 C ATOM 286 CG ARG A 22 -8.342 2.824 19.201 1.00 0.00 C ATOM 287 CD ARG A 22 -7.472 1.640 19.659 1.00 0.00 C ATOM 288 NE ARG A 22 -6.288 1.477 18.796 1.00 0.00 N ATOM 289 CZ ARG A 22 -5.351 0.518 18.880 1.00 0.00 C ATOM 290 NH1 ARG A 22 -5.412 -0.398 19.849 1.00 0.00 N ATOM 291 NH2 ARG A 22 -4.346 0.476 18.002 1.00 0.00 N ATOM 0 H ARG A 22 -6.197 4.154 17.268 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.842 5.254 17.989 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.594 4.023 19.629 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.082 4.677 20.286 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.285 2.810 19.748 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.585 2.704 18.145 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.154 1.797 20.690 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.064 0.725 19.644 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.167 2.167 18.055 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.172 -0.371 20.529 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.699 -1.125 19.910 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.286 1.175 17.262 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.638 -0.255 18.072 1.00 0.00 H new ATOM 305 N ARG A 23 -5.949 6.671 18.791 1.00 0.00 N ATOM 306 CA ARG A 23 -5.495 7.845 19.543 1.00 0.00 C ATOM 307 C ARG A 23 -4.790 8.922 18.698 1.00 0.00 C ATOM 308 O ARG A 23 -4.279 9.887 19.259 1.00 0.00 O ATOM 309 CB ARG A 23 -4.598 7.354 20.689 1.00 0.00 C ATOM 310 CG ARG A 23 -3.186 7.077 20.168 1.00 0.00 C ATOM 311 CD ARG A 23 -2.432 6.011 20.952 1.00 0.00 C ATOM 312 NE ARG A 23 -2.725 4.678 20.424 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.310 3.533 20.975 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.523 3.551 22.055 1.00 0.00 N ATOM 315 NH2 ARG A 23 -2.707 2.383 20.431 1.00 0.00 N ATOM 0 H ARG A 23 -5.217 5.995 18.572 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.380 8.354 19.924 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.562 8.103 21.480 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.017 6.448 21.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.249 6.769 19.124 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.613 8.004 20.192 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.360 6.202 20.897 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.711 6.060 22.004 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.286 4.618 19.574 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.236 4.441 22.462 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.209 2.675 22.472 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.315 2.389 19.612 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.403 1.497 20.834 1.00 0.00 H new ATOM 329 N GLY A 24 -4.680 8.752 17.374 1.00 0.00 N ATOM 330 CA GLY A 24 -3.852 9.643 16.550 1.00 0.00 C ATOM 331 C GLY A 24 -2.351 9.524 16.864 1.00 0.00 C ATOM 332 O GLY A 24 -1.580 10.421 16.536 1.00 0.00 O ATOM 0 H GLY A 24 -5.150 8.011 16.853 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.017 9.414 15.497 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.170 10.674 16.706 1.00 0.00 H new ATOM 336 N LYS A 25 -1.937 8.401 17.459 1.00 0.00 N ATOM 337 CA LYS A 25 -0.561 7.944 17.640 1.00 0.00 C ATOM 338 C LYS A 25 -0.662 6.417 17.438 1.00 0.00 C ATOM 339 O LYS A 25 -1.766 5.880 17.492 1.00 0.00 O ATOM 340 CB LYS A 25 0.081 8.377 18.988 1.00 0.00 C ATOM 341 CG LYS A 25 -0.298 9.768 19.497 1.00 0.00 C ATOM 342 CD LYS A 25 0.806 10.346 20.400 1.00 0.00 C ATOM 343 CE LYS A 25 0.874 9.779 21.828 1.00 0.00 C ATOM 344 NZ LYS A 25 1.338 8.379 21.870 1.00 0.00 N ATOM 0 H LYS A 25 -2.606 7.741 17.855 1.00 0.00 H new ATOM 0 HA LYS A 25 0.127 8.405 16.931 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.193 7.647 19.749 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.165 8.334 18.881 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.467 10.435 18.651 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.235 9.713 20.052 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.768 10.177 19.917 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.667 11.425 20.465 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.544 10.396 22.427 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.113 9.843 22.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.938 8.237 22.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.517 7.743 21.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.886 8.169 21.012 1.00 0.00 H new ATOM 358 N CYS A 26 0.444 5.748 17.115 1.00 0.00 N ATOM 359 CA CYS A 26 0.307 4.518 16.271 1.00 0.00 C ATOM 360 C CYS A 26 -0.323 3.489 17.245 1.00 0.00 C ATOM 361 O CYS A 26 0.122 3.364 18.386 1.00 0.00 O ATOM 362 CB CYS A 26 1.614 3.854 15.685 1.00 0.00 C ATOM 363 SG CYS A 26 1.504 3.081 14.049 1.00 0.00 S ATOM 0 H CYS A 26 1.393 5.997 17.392 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.251 4.804 15.379 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.389 4.619 15.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.952 3.096 16.392 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.311 2.708 16.825 1.00 0.00 N TER 371 NH2 A 27