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+ -144:sc= 0.193 (180deg=0.0203) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= 1.15 (180deg=0.15) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= 1.08 (180deg=0.841) USER MOD Single : A 11 THR OG1 : rot 118:sc= 1.3 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 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0.844 (180deg=0.663) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.054 0.169 9.348 1.00 0.00 N ATOM 2 CA CYS A 1 7.671 0.436 9.789 1.00 0.00 C ATOM 3 C CYS A 1 7.706 1.038 11.179 1.00 0.00 C ATOM 4 O CYS A 1 8.771 1.064 11.792 1.00 0.00 O ATOM 5 CB CYS A 1 6.830 -0.830 9.841 1.00 0.00 C ATOM 6 SG CYS A 1 7.510 -2.065 10.977 1.00 0.00 S ATOM 0 H1 CYS A 1 9.134 0.350 8.327 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.709 0.792 9.863 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.295 -0.824 9.543 1.00 0.00 H new ATOM 0 HA CYS A 1 7.221 1.117 9.067 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.816 -0.577 10.149 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.762 -1.259 8.841 1.00 0.00 H new ATOM 13 N LYS A 2 6.562 1.538 11.632 1.00 0.00 N ATOM 14 CA LYS A 2 6.455 2.231 12.907 1.00 0.00 C ATOM 15 C LYS A 2 6.054 1.201 13.969 1.00 0.00 C ATOM 16 O LYS A 2 5.838 0.034 13.655 1.00 0.00 O ATOM 17 CB LYS A 2 5.315 3.250 12.797 1.00 0.00 C ATOM 18 CG LYS A 2 5.585 4.485 13.651 1.00 0.00 C ATOM 19 CD LYS A 2 6.524 5.393 12.833 1.00 0.00 C ATOM 20 CE LYS A 2 5.997 6.826 12.769 1.00 0.00 C ATOM 21 NZ LYS A 2 4.677 6.887 12.116 1.00 0.00 N ATOM 0 H LYS A 2 5.681 1.473 11.122 1.00 0.00 H new ATOM 0 HA LYS A 2 7.395 2.719 13.164 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.190 3.547 11.756 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.380 2.787 13.111 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.655 5.003 13.887 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.045 4.207 14.599 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.518 5.389 13.281 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.628 4.996 11.823 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.925 7.234 13.777 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.704 7.451 12.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.251 7.821 12.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.788 6.733 11.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.059 6.150 12.512 1.00 0.00 H new ATOM 35 N GLY A 3 5.840 1.657 15.202 1.00 0.00 N ATOM 36 CA GLY A 3 4.878 0.982 16.077 1.00 0.00 C ATOM 37 C GLY A 3 4.607 1.782 17.356 1.00 0.00 C ATOM 38 O GLY A 3 4.174 2.925 17.276 1.00 0.00 O ATOM 0 H GLY A 3 6.304 2.468 15.611 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.942 0.831 15.539 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.258 -0.005 16.340 1.00 0.00 H new ATOM 42 N LYS A 4 4.766 1.171 18.527 1.00 0.00 N ATOM 43 CA LYS A 4 4.067 1.615 19.753 1.00 0.00 C ATOM 44 C LYS A 4 4.244 3.122 20.095 1.00 0.00 C ATOM 45 O LYS A 4 5.303 3.702 19.877 1.00 0.00 O ATOM 46 CB LYS A 4 4.341 0.675 20.960 1.00 0.00 C ATOM 47 CG LYS A 4 3.510 0.949 22.227 1.00 0.00 C ATOM 48 CD LYS A 4 2.031 0.531 22.094 1.00 0.00 C ATOM 49 CE LYS A 4 1.263 0.945 23.361 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.205 0.864 23.205 1.00 0.00 N ATOM 0 H LYS A 4 5.373 0.363 18.664 1.00 0.00 H new ATOM 0 HA LYS A 4 3.006 1.526 19.520 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.159 -0.352 20.644 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.397 0.746 21.219 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.956 0.416 23.067 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.559 2.012 22.462 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.587 1.002 21.217 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.959 -0.547 21.948 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.570 0.306 24.189 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.538 1.966 23.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.665 1.155 24.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.508 1.494 22.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.477 -0.114 22.979 1.00 0.00 H new ATOM 64 N GLY A 5 3.141 3.722 20.585 1.00 0.00 N ATOM 65 CA GLY A 5 2.625 5.097 20.611 1.00 0.00 C ATOM 66 C GLY A 5 3.377 6.037 19.693 1.00 0.00 C ATOM 67 O GLY A 5 3.588 7.199 20.038 1.00 0.00 O ATOM 0 H GLY A 5 2.466 3.125 21.064 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.573 5.088 20.327 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.677 5.478 21.631 1.00 0.00 H new ATOM 71 N ALA A 6 3.773 5.561 18.516 1.00 0.00 N ATOM 72 CA ALA A 6 4.494 6.424 17.611 1.00 0.00 C ATOM 73 C ALA A 6 3.499 7.287 16.817 1.00 0.00 C ATOM 74 O ALA A 6 2.507 6.734 16.339 1.00 0.00 O ATOM 75 CB ALA A 6 5.288 5.499 16.722 1.00 0.00 C ATOM 0 H ALA A 6 3.610 4.611 18.181 1.00 0.00 H new ATOM 0 HA ALA A 6 5.158 7.120 18.123 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.863 6.087 16.006 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.968 4.903 17.331 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.608 4.838 16.185 1.00 0.00 H new ATOM 81 N PRO A 7 3.723 8.609 16.671 1.00 0.00 N ATOM 82 CA PRO A 7 2.922 9.497 15.830 1.00 0.00 C ATOM 83 C PRO A 7 2.759 8.952 14.408 1.00 0.00 C ATOM 84 O PRO A 7 3.752 8.698 13.727 1.00 0.00 O ATOM 85 CB PRO A 7 3.658 10.840 15.826 1.00 0.00 C ATOM 86 CG PRO A 7 4.356 10.844 17.183 1.00 0.00 C ATOM 87 CD PRO A 7 4.744 9.377 17.369 1.00 0.00 C ATOM 0 HA PRO A 7 1.909 9.592 16.221 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.370 10.909 15.004 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.970 11.679 15.722 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.229 11.497 17.187 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.695 11.191 17.977 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.733 9.178 16.957 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.779 9.112 18.426 1.00 0.00 H new ATOM 95 N CYS A 8 1.523 8.731 13.960 1.00 0.00 N ATOM 96 CA CYS A 8 1.228 7.822 12.869 1.00 0.00 C ATOM 97 C CYS A 8 0.047 8.269 12.029 1.00 0.00 C ATOM 98 O CYS A 8 -0.737 9.161 12.375 1.00 0.00 O ATOM 99 CB CYS A 8 0.995 6.432 13.465 1.00 0.00 C ATOM 100 SG CYS A 8 -0.255 6.325 14.753 1.00 0.00 S ATOM 0 H CYS A 8 0.697 9.184 14.351 1.00 0.00 H new ATOM 0 HA CYS A 8 2.076 7.807 12.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.715 5.755 12.658 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.939 6.070 13.872 1.00 0.00 H new ATOM 105 N ARG A 9 -0.021 7.639 10.863 1.00 0.00 N ATOM 106 CA ARG A 9 -0.790 8.068 9.738 1.00 0.00 C ATOM 107 C ARG A 9 -1.846 6.989 9.485 1.00 0.00 C ATOM 108 O ARG A 9 -1.533 5.941 8.926 1.00 0.00 O ATOM 109 CB ARG A 9 0.219 8.257 8.614 1.00 0.00 C ATOM 110 CG ARG A 9 1.203 9.374 9.020 1.00 0.00 C ATOM 111 CD ARG A 9 1.671 10.145 7.780 1.00 0.00 C ATOM 112 NE ARG A 9 0.537 10.926 7.253 1.00 0.00 N ATOM 113 CZ ARG A 9 -0.172 10.681 6.139 1.00 0.00 C ATOM 114 NH1 ARG A 9 0.350 9.961 5.141 1.00 0.00 N ATOM 115 NH2 ARG A 9 -1.420 11.139 6.046 1.00 0.00 N ATOM 0 H ARG A 9 0.490 6.774 10.684 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.334 9.005 9.862 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.757 7.328 8.428 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.291 8.520 7.688 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.721 10.056 9.721 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.062 8.943 9.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.499 10.806 8.036 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.039 9.454 7.022 1.00 0.00 H new ATOM 0 HE ARG A 9 0.260 11.744 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.297 9.591 5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.199 9.782 4.300 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.827 11.670 6.816 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.968 10.959 5.205 1.00 0.00 H new ATOM 129 N LYS A 10 -3.079 7.209 9.960 1.00 0.00 N ATOM 130 CA LYS A 10 -4.135 6.182 10.064 1.00 0.00 C ATOM 131 C LYS A 10 -4.685 5.640 8.726 1.00 0.00 C ATOM 132 O LYS A 10 -5.762 5.050 8.711 1.00 0.00 O ATOM 133 CB LYS A 10 -5.277 6.721 10.961 1.00 0.00 C ATOM 134 CG LYS A 10 -4.961 7.907 11.908 1.00 0.00 C ATOM 135 CD LYS A 10 -5.080 9.243 11.148 1.00 0.00 C ATOM 136 CE LYS A 10 -4.367 10.423 11.837 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.924 10.511 11.512 1.00 0.00 N ATOM 0 H LYS A 10 -3.381 8.125 10.291 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.659 5.311 10.514 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.098 7.023 10.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.641 5.894 11.571 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.648 7.899 12.754 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.955 7.800 12.314 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.668 9.117 10.147 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.135 9.489 11.030 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.855 11.353 11.545 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.483 10.328 12.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.558 11.440 11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.408 9.762 12.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.791 10.394 10.487 1.00 0.00 H new ATOM 151 N THR A 11 -3.958 5.800 7.621 1.00 0.00 N ATOM 152 CA THR A 11 -4.253 5.270 6.301 1.00 0.00 C ATOM 153 C THR A 11 -3.431 3.997 6.050 1.00 0.00 C ATOM 154 O THR A 11 -3.886 2.914 6.406 1.00 0.00 O ATOM 155 CB THR A 11 -3.958 6.379 5.284 1.00 0.00 C ATOM 156 OG1 THR A 11 -2.687 6.929 5.590 1.00 0.00 O ATOM 157 CG2 THR A 11 -5.009 7.489 5.371 1.00 0.00 C ATOM 0 H THR A 11 -3.092 6.339 7.630 1.00 0.00 H new ATOM 0 HA THR A 11 -5.299 4.978 6.209 1.00 0.00 H new ATOM 0 HB THR A 11 -3.977 5.960 4.278 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.079 6.788 4.834 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.780 8.265 4.641 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.995 7.074 5.162 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.001 7.920 6.372 1.00 0.00 H new ATOM 165 N MET A 12 -2.229 4.091 5.459 1.00 0.00 N ATOM 166 CA MET A 12 -1.468 2.929 4.963 1.00 0.00 C ATOM 167 C MET A 12 -0.793 2.106 6.089 1.00 0.00 C ATOM 168 O MET A 12 0.309 1.598 5.900 1.00 0.00 O ATOM 169 CB MET A 12 -0.400 3.319 3.877 1.00 0.00 C ATOM 170 CG MET A 12 -0.847 4.157 2.641 1.00 0.00 C ATOM 171 SD MET A 12 -1.245 5.899 2.936 1.00 0.00 S ATOM 172 CE MET A 12 -1.767 6.408 1.283 1.00 0.00 C ATOM 0 H MET A 12 -1.753 4.981 5.310 1.00 0.00 H new ATOM 0 HA MET A 12 -2.221 2.295 4.495 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.393 3.873 4.380 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.043 2.395 3.505 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.054 4.111 1.895 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.723 3.678 2.204 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.046 7.462 1.298 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.947 6.260 0.581 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.624 5.810 0.972 1.00 0.00 H new ATOM 182 N TYR A 13 -1.456 1.916 7.236 1.00 0.00 N ATOM 183 CA TYR A 13 -1.084 0.922 8.257 1.00 0.00 C ATOM 184 C TYR A 13 0.357 1.163 8.757 1.00 0.00 C ATOM 185 O TYR A 13 1.204 0.272 8.790 1.00 0.00 O ATOM 186 CB TYR A 13 -1.406 -0.501 7.802 1.00 0.00 C ATOM 187 CG TYR A 13 -2.788 -0.988 8.229 1.00 0.00 C ATOM 188 CD1 TYR A 13 -3.870 -0.243 7.757 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.002 -1.938 9.254 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.152 -0.382 8.307 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.299 -2.125 9.772 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.372 -1.342 9.306 1.00 0.00 C ATOM 193 OH TYR A 13 -6.604 -1.451 9.877 1.00 0.00 O ATOM 0 H TYR A 13 -2.283 2.458 7.488 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.707 1.055 9.142 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.334 -0.550 6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.653 -1.179 8.202 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.716 0.457 6.949 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.175 -2.517 9.638 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.963 0.244 7.965 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.471 -2.874 10.531 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.591 -2.163 10.550 1.00 0.00 H new ATOM 203 N ASP A 14 0.611 2.398 9.199 1.00 0.00 N ATOM 204 CA ASP A 14 1.917 2.868 9.699 1.00 0.00 C ATOM 205 C ASP A 14 2.503 1.988 10.830 1.00 0.00 C ATOM 206 O ASP A 14 3.706 1.731 10.880 1.00 0.00 O ATOM 207 CB ASP A 14 1.709 4.343 10.066 1.00 0.00 C ATOM 208 CG ASP A 14 2.892 4.984 10.765 1.00 0.00 C ATOM 209 OD1 ASP A 14 2.964 4.912 12.008 1.00 0.00 O ATOM 210 OD2 ASP A 14 3.692 5.671 10.093 1.00 0.00 O ATOM 0 H ASP A 14 -0.105 3.124 9.222 1.00 0.00 H new ATOM 0 HA ASP A 14 2.692 2.778 8.938 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.491 4.904 9.157 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.833 4.425 10.710 1.00 0.00 H new ATOM 215 N CYS A 15 1.643 1.428 11.684 1.00 0.00 N ATOM 216 CA CYS A 15 1.887 0.799 13.009 1.00 0.00 C ATOM 217 C CYS A 15 2.653 -0.525 13.061 1.00 0.00 C ATOM 218 O CYS A 15 2.721 -1.211 14.073 1.00 0.00 O ATOM 219 CB CYS A 15 0.477 0.517 13.538 1.00 0.00 C ATOM 220 SG CYS A 15 -0.269 1.891 14.421 1.00 0.00 S ATOM 0 H CYS A 15 0.651 1.394 11.451 1.00 0.00 H new ATOM 0 HA CYS A 15 2.525 1.483 13.568 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.166 0.247 12.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.516 -0.347 14.201 1.00 0.00 H new ATOM 225 N CYS A 16 3.154 -0.881 11.905 1.00 0.00 N ATOM 226 CA CYS A 16 3.718 -2.110 11.322 1.00 0.00 C ATOM 227 C CYS A 16 2.562 -3.101 11.177 1.00 0.00 C ATOM 228 O CYS A 16 2.437 -3.799 10.175 1.00 0.00 O ATOM 229 CB CYS A 16 4.822 -2.766 12.175 1.00 0.00 C ATOM 230 SG CYS A 16 6.080 -3.574 11.167 1.00 0.00 S ATOM 0 H CYS A 16 3.186 -0.160 11.185 1.00 0.00 H new ATOM 0 HA CYS A 16 4.187 -1.845 10.374 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.293 -2.008 12.800 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.372 -3.498 12.846 1.00 0.00 H new ATOM 235 N SER A 17 1.708 -3.151 12.200 1.00 0.00 N ATOM 236 CA SER A 17 0.419 -3.797 12.251 1.00 0.00 C ATOM 237 C SER A 17 -0.153 -3.398 13.628 1.00 0.00 C ATOM 238 O SER A 17 0.550 -2.864 14.480 1.00 0.00 O ATOM 239 CB SER A 17 0.509 -5.319 12.103 1.00 0.00 C ATOM 240 OG SER A 17 1.725 -5.833 12.604 1.00 0.00 O ATOM 0 H SER A 17 1.931 -2.697 13.086 1.00 0.00 H new ATOM 0 HA SER A 17 -0.215 -3.484 11.422 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.324 -5.783 12.630 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.409 -5.586 11.051 1.00 0.00 H new ATOM 0 HG SER A 17 1.740 -6.806 12.491 1.00 0.00 H new ATOM 246 N GLY A 18 -1.443 -3.607 13.820 1.00 0.00 N ATOM 247 CA GLY A 18 -2.271 -2.797 14.693 1.00 0.00 C ATOM 248 C GLY A 18 -2.573 -1.561 13.846 1.00 0.00 C ATOM 249 O GLY A 18 -2.359 -1.606 12.631 1.00 0.00 O ATOM 0 H GLY A 18 -1.955 -4.362 13.363 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.183 -3.320 14.981 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.749 -2.536 15.614 1.00 0.00 H new ATOM 253 N SER A 19 -3.096 -0.475 14.412 1.00 0.00 N ATOM 254 CA SER A 19 -3.441 0.660 13.546 1.00 0.00 C ATOM 255 C SER A 19 -3.549 1.950 14.361 1.00 0.00 C ATOM 256 O SER A 19 -3.789 1.901 15.566 1.00 0.00 O ATOM 257 CB SER A 19 -4.750 0.325 12.791 1.00 0.00 C ATOM 258 OG SER A 19 -5.640 -0.424 13.597 1.00 0.00 O ATOM 0 H SER A 19 -3.284 -0.353 15.407 1.00 0.00 H new ATOM 0 HA SER A 19 -2.653 0.829 12.812 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.235 1.249 12.475 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.516 -0.238 11.887 1.00 0.00 H new ATOM 0 HG SER A 19 -6.457 -0.617 13.091 1.00 0.00 H new ATOM 264 N CYS A 20 -3.327 3.108 13.723 1.00 0.00 N ATOM 265 CA CYS A 20 -3.326 4.425 14.346 1.00 0.00 C ATOM 266 C CYS A 20 -4.747 4.880 14.690 1.00 0.00 C ATOM 267 O CYS A 20 -5.261 5.855 14.147 1.00 0.00 O ATOM 268 CB CYS A 20 -2.681 5.371 13.332 1.00 0.00 C ATOM 269 SG CYS A 20 -2.080 6.912 14.012 1.00 0.00 S ATOM 0 H CYS A 20 -3.137 3.147 12.722 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.775 4.412 15.287 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.850 4.854 12.853 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.409 5.595 12.552 1.00 0.00 H new ATOM 274 N GLY A 21 -5.409 4.115 15.549 1.00 0.00 N ATOM 275 CA GLY A 21 -6.870 4.020 15.515 1.00 0.00 C ATOM 276 C GLY A 21 -7.609 5.067 16.340 1.00 0.00 C ATOM 277 O GLY A 21 -8.770 5.354 16.056 1.00 0.00 O ATOM 0 H GLY A 21 -4.964 3.553 16.275 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.199 4.099 14.479 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.162 3.031 15.868 1.00 0.00 H new ATOM 281 N ARG A 22 -6.968 5.589 17.380 1.00 0.00 N ATOM 282 CA ARG A 22 -7.631 6.334 18.449 1.00 0.00 C ATOM 283 C ARG A 22 -7.041 7.742 18.631 1.00 0.00 C ATOM 284 O ARG A 22 -7.769 8.720 18.481 1.00 0.00 O ATOM 285 CB ARG A 22 -7.667 5.532 19.772 1.00 0.00 C ATOM 286 CG ARG A 22 -7.797 4.004 19.621 1.00 0.00 C ATOM 287 CD ARG A 22 -7.726 3.330 21.001 1.00 0.00 C ATOM 288 NE ARG A 22 -7.185 1.958 20.935 1.00 0.00 N ATOM 289 CZ ARG A 22 -5.881 1.637 21.058 1.00 0.00 C ATOM 290 NH1 ARG A 22 -4.946 2.582 21.019 1.00 0.00 N ATOM 291 NH2 ARG A 22 -5.502 0.368 21.228 1.00 0.00 N ATOM 0 H ARG A 22 -5.959 5.507 17.508 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.667 6.477 18.141 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.757 5.748 20.332 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.503 5.892 20.372 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.741 3.758 19.135 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.001 3.625 18.981 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.103 3.931 21.663 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.723 3.303 21.440 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.847 1.196 20.785 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.213 3.559 20.895 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.962 2.330 21.113 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.202 -0.373 21.266 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.512 0.139 21.320 1.00 0.00 H new ATOM 305 N ARG A 23 -5.755 7.873 18.992 1.00 0.00 N ATOM 306 CA ARG A 23 -5.220 9.110 19.573 1.00 0.00 C ATOM 307 C ARG A 23 -4.056 9.722 18.761 1.00 0.00 C ATOM 308 O ARG A 23 -3.222 10.423 19.345 1.00 0.00 O ATOM 309 CB ARG A 23 -4.873 8.868 21.059 1.00 0.00 C ATOM 310 CG ARG A 23 -4.189 7.537 21.402 1.00 0.00 C ATOM 311 CD ARG A 23 -2.817 7.339 20.747 1.00 0.00 C ATOM 312 NE ARG A 23 -2.402 5.936 20.812 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.142 5.231 21.923 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.964 5.826 23.105 1.00 0.00 N ATOM 315 NH2 ARG A 23 -2.066 3.906 21.846 1.00 0.00 N ATOM 0 H ARG A 23 -5.063 7.130 18.890 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.996 9.874 19.522 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.226 9.679 21.393 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.794 8.936 21.638 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.074 7.471 22.484 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.843 6.719 21.100 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.857 7.662 19.707 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.078 7.964 21.247 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.301 5.446 19.923 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.025 6.842 23.179 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.767 5.265 23.934 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.205 3.438 20.950 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.869 3.357 22.683 1.00 0.00 H new ATOM 329 N GLY A 24 -3.964 9.486 17.436 1.00 0.00 N ATOM 330 CA GLY A 24 -2.929 10.123 16.609 1.00 0.00 C ATOM 331 C GLY A 24 -1.524 9.606 16.937 1.00 0.00 C ATOM 332 O GLY A 24 -0.540 10.320 16.761 1.00 0.00 O ATOM 0 H GLY A 24 -4.589 8.864 16.923 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.145 9.940 15.556 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.961 11.202 16.758 1.00 0.00 H new ATOM 336 N LYS A 25 -1.438 8.365 17.420 1.00 0.00 N ATOM 337 CA LYS A 25 -0.224 7.635 17.812 1.00 0.00 C ATOM 338 C LYS A 25 -0.682 6.185 17.762 1.00 0.00 C ATOM 339 O LYS A 25 -1.887 5.968 17.850 1.00 0.00 O ATOM 340 CB LYS A 25 0.368 7.905 19.205 1.00 0.00 C ATOM 341 CG LYS A 25 0.052 9.338 19.630 1.00 0.00 C ATOM 342 CD LYS A 25 0.454 9.602 21.067 1.00 0.00 C ATOM 343 CE LYS A 25 -0.170 10.913 21.585 1.00 0.00 C ATOM 344 NZ LYS A 25 -1.652 10.935 21.527 1.00 0.00 N ATOM 0 H LYS A 25 -2.275 7.799 17.559 1.00 0.00 H new ATOM 0 HA LYS A 25 0.586 7.941 17.150 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.044 7.202 19.928 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.447 7.750 19.189 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.573 10.035 18.973 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.015 9.525 19.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.135 8.771 21.696 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.540 9.659 21.140 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.146 11.072 22.616 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.220 11.746 21.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.007 11.775 22.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.960 10.967 20.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.030 10.078 21.979 1.00 0.00 H new ATOM 358 N CYS A 26 0.232 5.244 17.523 1.00 0.00 N ATOM 359 CA CYS A 26 -0.213 3.846 17.241 1.00 0.00 C ATOM 360 C CYS A 26 -1.331 3.431 18.212 1.00 0.00 C ATOM 361 O CYS A 26 -1.166 3.600 19.418 1.00 0.00 O ATOM 362 CB CYS A 26 0.790 2.658 17.304 1.00 0.00 C ATOM 363 SG CYS A 26 0.050 1.275 16.398 1.00 0.00 S ATOM 0 H CYS A 26 1.241 5.394 17.514 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.476 3.965 16.190 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.746 2.939 16.862 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.988 2.377 18.338 1.00 0.00 H new HETATM 368 N NH2 A 27 -2.456 2.910 17.735 1.00 0.00 N TER 371 NH2 A 27